Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Triflumezopyrim CONF8 octanol EM64L-G16RevC.01 5-Sep-2024 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:4.5006,1.7717,-2.2662;3.4649,3.0538,-.8884;5.5133,2.5139,-.522;.0311,1.3351,1.2075;.8755,-3.1337,.0498;-1.6623,-.1589,.9953;-1.2404,-2.408,.5394;-3.6099,1.4633,-2.3921;-5.4564,1.9713,-1.0142;-2.1178,-1.4174,.8302;.618,-.864,.633;-2.6195,.9227,1.2007;-.2844,.179,.9602;.2039,-2.1692,.3792;2.0602,-.5591,.5601;-3.4793,-1.7454,.9482;-1.657,-3.6922,.3757;-3.4154,1.2373,-.0333;2.5257,.5485,-.1471;-3.8934,-3.0387,.7855;2.9975,-1.3669,1.2065;-2.963,-4.0403,.4919;3.8819,.8459,-.1902;4.3518,-1.084,1.139;4.806,.0252,.4438;-2.8954,1.1577,-1.3175;-4.7342,1.6595,.0521;4.3402,2.0432,-.9609;-4.8563,1.857,-2.1881;-2.0444,1.7949,1.5015;-3.2762,.6906,2.0401;-4.2062,-.9851,1.1807;-.8782,-4.4023,.1516;1.8185,1.1766,-.6714;-4.9428,-3.2776,.8896;2.6671,-2.2207,1.7827;-3.2567,-5.0704,.3588;5.0606,-1.7268,1.6441;5.8659,.2385,.4099;-1.8751,.8328,-1.495;-5.2232,1.7434,1.0182;-5.4425,2.1062,-3.0649; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476334/Gau-2720286.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476334/" chk=opt-b3lyp-pople.chk #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 CONF8 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 1.3428 1.3389 1.3381 1.2236 1.2206 1.3485 1.4589 1.4191 1.3549 1.4726 1.36 1.3262 1.3229 1.3251 1.3234 1.4054 1.4174 1.3927 1.4759 1.5018 1.0872 1.0908 1.3941 1.396 1.3677 1.0772 1.3566 1.0775 1.3877 1.3873 1.3891 1.0814 1.3982 1.0813 1.3852 1.0817 1.0794 1.389 1.4958 1.3856 1.082 1.0817 1.0854 1.086 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 119.1731 123.1756 117.6446 122.6835 121.1851 116.1312 116.8195 116.5098 119.3245 122.332 118.3435 122.8448 118.7858 118.3693 112.7937 106.6638 110.224 109.852 110.9649 106.0321 118.0555 125.2869 116.6573 116.1634 128.7673 115.0685 121.0291 120.9033 118.0659 120.2642 120.4677 119.263 121.7986 115.2073 122.994 123.3473 121.1285 115.5117 120.7821 119.2747 119.9422 120.0633 119.4255 120.5109 121.0408 119.8916 119.0617 118.342 119.7507 121.9072 120.5908 119.1059 120.2825 120.5567 119.7606 119.6778 118.9419 121.4082 119.6489 122.3265 116.2853 121.387 122.6919 116.8869 120.4206 106.4559 106.571 112.0618 106.8489 112.0871 112.4078 126.1401 116.9566 116.903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 175.0746 -4.8925 -3.959 176.0739 -70.1795 169.1372 54.4606 108.9074 -11.7759 -126.4525 -175.3267 4.8854 5.6259 -174.1621 -0.668 179.3005 179.4678 -0.5637 -176.3392 3.9539 3.5314 -176.1755 0.1606 -179.7193 -179.7121 0.408 0.2027 179.8134 -0.1642 -179.9387 0.1994 -179.5168 -0.0339 179.7407 -179.3409 -0.1753 0.6916 179.8572 179.0339 -1.1953 -0.8225 178.9482 177.4722 -2.8652 -2.6708 176.9918 -47.9343 131.5755 132.2028 -48.2874 -34.8936 146.4528 83.9501 -94.7036 -159.1276 22.2188 178.7014 -1.6719 -0.822 178.8047 179.9473 -0.9394 -0.5287 178.5846 -0.4174 179.3558 -179.593 0.1802 0.1289 -179.7789 179.9994 0.0915 -178.7765 1.6324 -0.0535 -179.6446 178.5962 -1.6973 -0.1576 179.5489 1.6213 179.9675 -178.003 0.3432 0.0066 179.9123 -179.7641 0.1416 1.1036 -179.7093 -178.0169 1.1702 -1.0372 179.344 -179.3638 1.0173 -84.3862 35.2391 155.6152 93.9652 -146.4095 -26.0334 -0.3107 179.3149 -179.4985 0.1271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2684.7246543407 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= 1.58D-06 NBF= 716 NBsUse= 711 1.00D-06 EigRej= 9.86D-07 NBFU= 711 Berny optimization. local minimum Step number 19 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00324 0.00539 0.00879 0.01173 0.01548 0.01620 0.01653 0.01693 0.01803 0.01817 0.01895 0.01950 0.02142 0.02184 0.02220 0.02225 0.02239 0.02249 0.02263 0.02273 0.02280 0.02292 0.02324 0.02382 0.02404 0.02422 0.02465 0.02486 0.02531 0.02613 0.02708 0.03285 0.03993 0.04793 0.06003 0.06851 0.10318 0.10493 0.10611 0.13565 0.15675 0.15839 0.15994 0.15999 0.16000 0.16004 0.16005 0.16013 0.16021 0.16193 0.16288 0.21998 0.22011 0.22631 0.23004 0.23126 0.23312 0.23352 0.23536 0.23687 0.23940 0.24247 0.24615 0.24754 0.24956 0.24987 0.25005 0.25022 0.25061 0.25160 0.26267 0.28714 0.29425 0.32236 0.33491 0.34796 0.34998 0.35031 0.35222 0.35326 0.35521 0.35652 0.35765 0.35789 0.35816 0.35843 0.35887 0.36053 0.36087 0.36515 0.37931 0.38441 0.42268 0.42895 0.43155 0.43384 0.43966 0.44330 0.45073 0.45830 0.46627 0.47244 0.47830 0.47978 0.48544 0.49169 0.51134 0.52338 0.52867 0.53807 0.54596 0.56390 0.56896 0.58015 0.59192 0.60786 0.65401 0.94072 0.95267 -1.93445741e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.58207 2.56038 2.56368 2.33571 2.32761 2.56909 2.78584 2.70628 2.58703 2.81752 2.58848 2.52764 2.52285 2.52767 2.52219 2.66643 2.69156 2.64413 2.80385 2.85311 2.05666 2.05919 2.64646 2.64971 2.59776 2.03664 2.57707 2.03877 2.63452 2.63197 2.63230 2.04377 2.65381 2.04716 2.63205 2.04615 2.04332 2.63774 2.83262 2.62971 2.04853 2.04658 2.05122 2.05368 2.05032 2.08970 2.15147 2.04175 2.14275 2.11030 2.03009 2.03376 2.03019 2.07492 2.14177 2.06648 2.14162 2.07308 2.06848 1.98185 1.84871 1.90669 1.91135 1.93760 1.87254 2.05489 2.18522 2.04302 2.02725 2.24541 2.01030 2.10554 2.11204 2.06560 2.10014 2.09173 2.09127 2.12493 1.99488 2.16338 2.14637 2.11414 2.02246 2.09971 2.09095 2.09252 2.09548 2.08598 2.10171 2.11257 2.08415 2.08645 2.06898 2.08777 2.12642 2.11330 2.08292 2.08586 2.10159 2.09087 2.09071 2.07358 2.10340 2.10619 2.13567 2.03404 2.11347 2.13999 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0.00000 0.00008 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00010 0.00003 -0.00017 0.00018 -0.00003 -0.00007 0.00013 -0.00021 0.00005 0.00003 -0.00001 -0.00003 -0.00013 -0.00007 -0.00006 0.00001 -0.00001 0.00005 -0.00009 -0.00003 -0.00009 -0.00002 -0.00002 0.00006 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00008 -0.00003 -0.00001 -0.00002 0.00006 0.00005 0.00002 0.00000 0.00003 0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00004 0.00004 -0.00002 0.00006 0.00000 0.00004 -0.00002 0.00002 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00009 0.00009 0.00009 0.00007 0.00007 0.00007 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00000 0.00000 0.00001 0.00005 -0.00002 0.00001 -0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00003 0.00006 0.00002 -0.00008 0.00009 -0.00002 -0.00004 0.00005 -0.00012 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 0.00001 0.00008 0.00005 0.00002 -0.00001 -0.00013 -0.00011 -0.00008 -0.00005 0.00004 0.00005 0.00004 0.00006 0.00002 0.00003 -0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00004 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00007 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00006 0.00005 0.00052 0.00050 0.00050 0.00047 0.00045 0.00045 -0.00001 0.00000 -0.00000 0.00001 2.58206 2.56040 2.56367 2.33570 2.32762 2.56909 2.78583 2.70628 2.58703 2.81753 2.58849 2.52763 2.52286 2.52768 2.52217 2.66643 2.69156 2.64412 2.80384 2.85310 2.05666 2.05919 2.64645 2.64971 2.59776 2.03665 2.57707 2.03877 2.63453 2.63197 2.63231 2.04378 2.65381 2.04716 2.63204 2.04616 2.04332 2.63774 2.83262 2.62972 2.04853 2.04658 2.05122 2.05367 2.05032 2.08971 2.15147 2.04175 2.14275 2.11030 2.03009 2.03376 2.03019 2.07493 2.14177 2.06649 2.14163 2.07308 2.06847 1.98186 1.84871 1.90670 1.91135 1.93761 1.87252 2.05488 2.18523 2.04301 2.02727 2.24539 2.01030 2.10554 2.11204 2.06561 2.10014 2.09174 2.09127 2.12493 1.99488 2.16338 2.14638 2.11412 2.02246 2.09971 2.09095 2.09252 2.09548 2.08598 2.10171 2.11257 2.08415 2.08645 2.06898 2.08777 2.12642 2.11329 2.08288 2.08589 2.10159 2.09087 2.09071 2.07358 2.10340 2.10619 2.13567 2.03404 2.11347 2.13999 2.03766 2.10554 1.84844 1.84692 1.95809 1.86178 1.97197 1.96722 2.20428 2.03923 2.03966 -3.10049 0.04525 0.06649 -3.07095 -1.36759 2.81743 0.80555 1.75018 -0.34798 -2.35986 3.08720 -0.06546 -0.02965 3.10087 -0.01579 3.12183 3.13600 -0.00956 3.13042 -0.03190 -0.02094 3.09993 0.00324 -3.13987 -3.12878 0.01129 0.00264 3.13977 -0.00653 3.13916 0.00425 -3.13488 0.00314 3.14064 -3.13604 0.01447 0.00968 -3.12300 -3.14084 0.01274 -0.00215 -3.13175 -3.13363 0.03179 0.01086 -3.10691 -0.85649 2.28799 2.28233 -0.85638 -0.63429 2.53087 1.42804 -1.68998 -2.79066 0.37451 3.13872 0.00038 -0.00568 3.13916 3.14075 -0.00669 0.00198 3.13772 -0.00350 -3.14030 3.12918 -0.00762 0.00316 3.14015 -3.13676 0.00022 -3.11535 0.03089 0.00382 -3.13312 3.11217 -0.03198 -0.00745 3.13159 0.00772 3.09835 -3.13713 -0.04649 -0.00293 -3.13981 3.13383 -0.00305 -0.00018 3.13520 -3.13592 -0.00054 -0.00579 -3.14139 -3.09634 0.05125 -1.56426 0.52387 2.63612 1.52718 -2.66787 -0.55562 0.00202 3.13761 -3.13336 0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000981 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.324434e-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 1.3664 1.3549 1.3566 1.236 1.2317 1.3595 1.4742 1.4321 1.369 1.491 1.3698 1.3376 1.335 1.3376 1.3347 1.411 1.4243 1.3992 1.4837 1.5098 1.0883 1.0897 1.4004 1.4022 1.3747 1.0777 1.3637 1.0789 1.3941 1.3928 1.393 1.0815 1.4043 1.0833 1.3928 1.0828 1.0813 1.3958 1.499 1.3916 1.084 1.083 1.0855 1.0868 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 119.7311 123.2699 116.9839 122.7707 120.9115 116.3154 116.5259 116.3212 118.8843 122.7145 118.4008 122.7059 118.7785 118.5154 113.5515 105.9235 109.2453 109.5125 111.0166 107.2884 117.7363 125.204 117.0564 116.1527 128.6526 115.1819 120.6385 121.0111 118.3502 120.3294 119.8475 119.8211 121.7496 114.298 123.9523 122.9778 121.1312 115.8783 120.3046 119.8025 119.8927 120.0622 119.518 120.4192 121.0415 119.4131 119.5446 118.5439 119.6204 121.8351 121.083 119.3423 119.511 120.4122 119.7982 119.7887 118.8073 120.5159 120.6759 122.3647 116.5419 121.0929 122.6125 116.7491 120.6382 105.9086 105.8205 112.1899 106.672 112.9863 112.7124 126.2957 116.8402 116.8638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -177.6459 2.5937 3.8107 -175.9497 -78.3546 161.4296 46.1562 100.2788 -19.937 -135.2104 176.8819 -3.7525 -1.6987 177.6668 -0.9057 178.8651 179.6809 -0.5483 179.3633 -1.8256 -1.1982 177.6129 0.1858 -179.9018 -179.2639 0.6485 0.1473 179.8945 -0.3696 179.8554 0.2443 -179.6134 0.177 179.952 -179.6834 0.8273 0.5551 -178.9342 -179.9542 0.7331 -0.1236 -179.4363 -179.5483 1.8183 0.6208 -178.0127 -49.0656 131.0982 130.7722 -49.0641 -36.3446 145.0049 81.8182 -96.8322 -159.8938 21.4558 179.8366 0.0207 -0.3229 179.8612 179.951 -0.3833 0.1111 179.7768 -0.2004 -179.9249 179.2891 -0.4355 0.1814 179.9178 -179.7223 0.0141 -178.4955 1.7686 0.2205 -179.5154 178.3146 -1.833 -0.4271 179.4253 0.4411 177.5244 -179.7432 -2.6599 -0.1681 -179.8983 179.554 -0.1763 -0.0098 179.6349 -179.675 -0.0304 -0.3324 -179.988 -177.4108 2.9335 -89.6557 29.9866 151.0098 87.4741 -152.8837 -31.8605 0.1166 179.7716 -179.5281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0459714804 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 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7.246925 6.420377 7.362132 8.307434 8.152110 6.447219 5.888798 4.897667 0.000000 3.297720 2.474661 3.928766 2.609412 4.504998 4.123582 4.853320 5.485167 7.264526 4.949271 2.715250 4.917711 2.858735 3.872919 2.153250 6.244528 6.040526 5.254141 1.081518 7.207776 3.391080 7.125724 2.147467 3.867142 3.403844 4.601515 6.608089 2.692391 6.724452 4.660264 5.910666 6.638173 6.203760 0.000000 11.140406 10.603722 12.032541 6.838388 5.925505 4.555256 3.839681 6.241450 5.849080 3.396684 6.110190 4.860972 5.838687 5.328081 7.570590 2.128551 3.365896 5.019699 8.448945 1.083308 8.284666 2.164781 9.803799 9.664807 10.364437 5.613410 5.172685 10.822956 6.301529 5.909260 4.437894 2.444395 4.303663 8.198118 0.000000 5.969655 6.022701 6.023331 4.480350 2.645595 4.873115 4.183833 8.465701 9.615107 5.015622 2.718271 6.152620 3.900812 2.852803 2.151671 6.324037 4.911061 7.249626 3.389404 6.825158 1.082778 6.208367 3.852087 2.144681 3.392882 7.256156 8.558080 5.350241 9.508551 6.082323 6.598144 7.099025 4.599517 4.289151 7.886195 0.000000 10.584723 10.516949 11.621635 7.295603 4.611072 5.229833 3.359888 7.539694 7.809378 3.871571 5.763618 6.136452 6.095676 4.548798 7.024410 3.396836 2.118143 6.528144 8.062922 2.177900 7.438557 1.081281 9.279440 8.745252 9.597113 6.802138 7.093264 10.428108 7.967195 7.083099 5.959781 4.292015 2.501108 8.057203 2.523238 6.898623 0.000000 5.229732 5.707478 4.824760 5.925168 4.717336 6.964945 6.515613 10.067042 11.468076 7.309438 4.659460 8.130785 5.737729 5.074573 3.411031 8.672509 7.238639 9.130870 3.869678 9.225383 2.148422 8.575321 3.384755 1.084035 2.147211 8.948389 10.487268 4.645745 11.216362 7.854004 8.704286 9.399062 6.804519 4.951161 10.298134 2.465445 9.221618 0.000000 3.285238 3.955828 2.504545 6.012082 6.058322 7.600075 7.629244 9.781403 11.470295 8.216377 5.387022 8.582922 6.199394 6.178874 3.903288 9.625885 8.544510 9.305528 3.409016 10.364542 3.400918 9.873821 2.157880 2.155731 1.083002 8.849185 10.672509 2.710304 11.010680 8.162285 9.374260 10.222760 8.234278 4.296344 11.441351 4.290097 10.620491 2.482681 0.000000 6.461467 5.395293 7.328758 2.945796 5.420990 2.719231 4.161982 2.065153 3.809859 3.436654 3.737740 2.797076 2.854002 4.363352 4.610990 4.087282 5.243086 2.164440 4.448066 5.190970 5.985876 5.705401 5.714807 6.978547 6.875772 1.085459 3.366096 6.103979 3.246600 3.121621 3.806852 4.066131 5.931698 3.577570 5.899421 6.428824 6.691800 8.006736 7.839425 0.000000 10.493645 9.062960 10.891172 5.248687 7.970060 4.058860 5.842560 3.807015 2.068500 4.479452 6.451513 2.750708 5.192906 6.795059 7.687980 3.955356 6.618705 2.159536 7.971071 5.044828 8.811983 6.318486 9.271252 10.004648 10.222687 3.364779 1.086758 9.850321 3.247163 3.253331 2.450140 2.949297 7.662423 7.326009 5.109529 8.869847 7.215750 10.880958 11.229961 4.296002 0.000000 9.927181 8.736021 10.873586 6.684923 9.166367 6.040277 7.437455 2.065791 2.065739 6.409880 7.761996 5.274465 6.738567 8.142512 8.731719 6.125445 8.126821 3.765117 8.484193 6.956099 10.099736 7.941255 9.647403 11.092750 10.900402 3.248691 3.246838 9.721807 1.084981 5.716220 5.750836 5.506998 8.999219 7.511451 7.048573 10.479345 8.718863 12.126743 11.803635 4.122145 4.124758 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9411,-1.4864,1.7855;3.8854,-2.6153,.2595;5.8368,-1.7583,-.1745;.1731,-.8729,-1.5006;.5013,3.2192,.8368;-1.7021,.286,-.8952;-1.5557,2.2902,.3222;-2.9253,-3.1569,1.3278;-4.8735,-3.2608,-.0386;-2.3213,1.3117,-.2526;.5032,1.1562,-.3344;-2.5087,-.75,-1.5655;-.2792,.1299,-.9371;-.0652,2.2709,.2918;1.982,1.0394,-.3671;-3.725,1.4094,-.1478;-2.1362,3.3458,.9742;-3.0897,-1.7703,-.6163;2.6126,-.1505,.0172;-4.2998,2.472,.5081;2.7826,2.1144,-.7788;-3.4903,3.4658,1.0819;4.0012,-.2536,-.0194;4.1708,2.0058,-.8087;4.7931,.8208,-.428;-2.411,-2.2309,.5111;-4.3446,-2.3309,-.8416;4.6565,-1.5176,.4495;-4.1326,-3.629,1.0088;-1.8376,-1.2449,-2.2649;-3.2924,-.2714,-2.1522;-4.3496,.643,-.5768;-1.4339,4.0542,1.3851;2.0178,-.9938,.341;-5.3789,2.5333,.5818;2.3128,3.0413,-1.0831;-3.9118,4.3128,1.6055;4.7701,2.8477,-1.1361;5.872,.7304,-.4532;-1.4301,-1.8456,.7712;-4.9448,-2.0212,-1.693;-4.5536,-4.3822,1.6665; 0.2399365 0.1026525 0.0784242 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= 1.07D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.64D-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 -4.98910140e+00 2.78568163e+00 -1.06724772e+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 0.002458101 -0.002745955 -0.017515464 -0.010102929 0.012733470 -0.000266072 0.014301194 0.005751806 0.004328406 0.005434584 0.018033764 0.003149446 0.011567301 -0.013751732 -0.004869455 -0.001136261 0.001610352 0.001246755 0.002862862 -0.002859350 -0.000913088 0.005132218 -0.000795997 -0.011482213 -0.011923781 0.003793834 0.001312409 -0.007860299 0.000299333 0.001544697 0.003305797 0.000696544 -0.000086127 -0.003892271 0.004969972 0.004957101 0.000153450 -0.009602066 -0.002855455 -0.003180960 0.008804055 0.003025666 0.000039035 0.000063165 0.000100771 -0.004518012 0.002825427 0.001351338 0.001214678 -0.008517832 -0.001641645 0.000489442 0.001410320 0.001608295 -0.003822347 0.003206591 -0.003708406 -0.005089797 -0.002301997 0.000226727 -0.000770800 -0.004390960 0.003481148 -0.003453030 -0.003980409 -0.000291824 -0.000839764 -0.000694291 0.000944379 0.002758091 -0.002803501 0.002417652 0.005944984 0.000302835 0.000053419 0.009103012 -0.003080546 0.003190037 0.000554577 -0.000893785 0.010010509 -0.004857517 -0.011343862 0.009682513 -0.006130159 0.002598568 -0.008980589 0.001657926 0.000199693 -0.000751172 -0.000320774 -0.000658074 0.000158696 0.000750367 0.000611625 -0.000153990 0.001554935 0.000881850 -0.000119435 0.000108139 0.001341670 0.000540779 -0.001424834 -0.000457139 0.000080415 -0.001205291 -0.001047027 -0.000374989 -0.000330891 -0.001229742 -0.000229787 0.001007388 -0.000831396 0.000879252 0.000616855 0.001878857 -0.000834395 0.000878036 -0.000357860 0.000998956 -0.000441759 -0.000020006 0.000858104 -0.000591494 0.000349796 -0.001073362 0.018033764 0.004986376 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.42981120134 -1439.42981248507 -0.000001283731 -1439.42981246498 0.000000020090 -1439.42981250759 -0.000000042612 -1439.42981250881 -0.000000001221 -1439.42981250934 -0.000000000528 -1439.42981250905 0.000000000290 -1439.42981250920 -0.000000000148 -1439.42981250933 -0.000000000131 -1439.42981251 9 1.433919592344e+03 -8.699130649143e+03 3.160200620973e+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) PT93633.600S Thu Sep 5 05:04:53 2024 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 -0.086938 -0.123468 -0.143946 -0.396873 -0.417326 0.243550 0.132741 -0.141244 -0.150990 -0.224731 0.853079 -1.242056 -0.680297 -0.522181 1.119934 0.058397 0.355511 1.246371 -0.436912 -0.379725 0.208083 -0.357561 -0.558628 -0.585960 -0.518237 -0.290144 -0.411987 0.936359 0.036459 0.259012 0.224456 0.198027 0.215180 0.178951 0.189761 0.158647 0.185189 0.160982 0.168009 0.196825 0.170561 0.173120 -0.00000 -24.71746 -24.71734 -24.71284 -19.10577 -19.10176 -14.42500 -14.39441 -14.33202 -14.33161 -10.43262 -10.30914 -10.29492 -10.29331 -10.24738 -10.24716 -10.23250 -10.23198 -10.23118 -10.22043 -10.21232 -10.20983 -10.20439 -10.20274 -10.19768 -10.18759 -10.18745 -10.18523 -10.18192 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1.29248 1.29937 1.31929 1.33097 1.34283 1.34873 1.35692 1.36413 1.37503 1.38654 1.38773 1.40021 1.40911 1.41282 1.42033 1.43068 1.43764 1.44676 1.46134 1.46864 1.47805 1.48022 1.48642 1.49127 1.49370 1.50010 1.51017 1.51698 1.52324 1.53130 1.53444 1.53823 1.54438 1.54799 1.55561 1.55902 1.56057 1.57357 1.57695 1.58795 1.59021 1.59553 1.59832 1.61009 1.61549 1.61901 1.63599 1.64759 1.65192 1.65899 1.67351 1.68887 1.69439 1.70340 1.71461 1.72135 1.72665 1.73370 1.74215 1.74742 1.75862 1.76379 1.76913 1.77583 1.78625 1.78887 1.79369 1.80489 1.81134 1.82370 1.82421 1.82913 1.83306 1.84320 1.85059 1.86012 1.87644 1.88330 1.89142 1.91058 1.91833 1.92554 1.93170 1.93562 1.94353 1.95452 1.95756 1.96833 1.97012 1.98105 1.99572 2.00328 2.00828 2.01623 2.01896 2.02364 2.03669 2.05755 2.06122 2.06398 2.07288 2.08376 2.09715 2.10929 2.11249 2.12331 2.13239 2.16756 2.16910 2.17294 2.17901 2.18650 2.19683 2.21638 2.22590 2.23593 2.23979 2.26666 2.28773 2.29787 2.31227 2.32112 2.33477 2.35339 2.36900 2.37382 2.39934 2.40628 2.41474 2.41772 2.42325 2.44810 2.45002 2.45782 2.47317 2.49232 2.50113 2.51988 2.52978 2.54901 2.57732 2.60057 2.61553 2.62692 2.63904 2.65729 2.67160 2.68206 2.69102 2.69662 2.70172 2.70753 2.71742 2.72523 2.73789 2.74413 2.74698 2.75534 2.75969 2.76950 2.77132 2.78960 2.79691 2.80035 2.80897 2.81201 2.82054 2.82355 2.82684 2.83758 2.84391 2.84911 2.85406 2.86577 2.86978 2.88125 2.88351 2.88695 2.89161 2.90359 2.91111 2.92181 2.92256 2.93387 2.94227 2.94528 2.95656 2.95999 2.96647 2.97756 2.98540 2.98974 3.00898 3.01132 3.03569 3.04414 3.05196 3.06948 3.10522 3.11258 3.20396 3.21791 3.24280 3.25681 3.29020 3.29033 3.32199 3.34916 3.35240 3.36234 3.38204 3.39288 3.40968 3.42360 3.44858 3.48361 3.49439 3.50560 3.52829 3.56223 3.57686 3.58078 3.59800 3.61059 3.62257 3.64443 3.66374 3.67379 3.69035 3.71633 3.73249 3.74804 3.75483 3.76135 3.76913 3.77758 3.78098 3.78599 3.79644 3.82468 3.87138 3.87422 3.91134 3.91362 3.92200 3.93015 3.94113 3.95557 3.96743 3.99307 4.02251 4.02815 4.04202 4.10446 4.11719 4.15828 4.16150 4.16864 4.17158 4.19901 4.27682 4.29006 4.37851 4.41569 4.42989 4.48695 4.70317 4.84987 4.89346 4.90447 4.91326 4.92808 4.95325 5.07845 5.11502 5.13645 5.26698 5.27190 5.30410 5.34941 5.79864 5.83189 6.32673 6.35037 6.36716 6.38792 6.39742 6.41493 6.46749 6.72207 6.73113 23.50577 23.62995 23.69111 23.75813 23.80511 23.87384 23.91497 23.93742 23.94266 23.94926 23.95171 23.96940 23.99135 24.03996 24.08212 24.08604 24.09996 24.10829 24.16239 24.18413 35.54874 35.60827 35.61898 35.64359 50.05363 50.07654 66.75541 66.76855 66.81704 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 -0.099468 -0.134004 -0.139068 -0.372463 -0.412800 0.286277 0.101937 -0.162611 -0.155127 -0.244668 0.910239 -1.089313 -0.891788 -0.670473 1.542441 0.102985 0.377733 1.092628 -0.645683 -0.351600 -0.247587 -0.386843 -0.443739 -0.390450 -0.458103 -0.175355 -0.403283 0.935303 0.010268 0.254452 0.224959 0.201153 0.216922 0.185719 0.192397 0.163962 0.187147 0.163877 0.171775 0.201439 0.173714 0.177098 -0.00000 -5.13760427e+00 3.03225818e+00 -8.61521074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.0585 7.7072 -2.1898 15.3206 -146.7821 -171.7901 -168.4392 -17.5432 -1.0276 1.4960 15.5550 -9.4530 -6.1021 -17.5432 -1.0276 1.4960 -62.5124 42.0541 -2.0026 -25.8329 193.7451 -35.5087 -14.6994 0.0779 6.0556 -37.7980 -11084.7508 -4625.4436 -903.4487 -493.6838 -96.2998 -499.8873 25.2857 105.0571 30.7346 -2633.0667 -1975.5054 -910.3212 41.9998 -173.1267 -53.6530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.4298125 4.481E-9 2.71E-6 6.8052136,-1.5787345,-5.2264791,14.487745,-5.0762499,0.2776229 C01 [X(C20H13F3N4O2)] -4.5818887 -3.257335 2.1743621 -0.000002178 0.000002794 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5872,1.4141,-2.4601;3.3355,2.8518,-1.419;5.3941,2.5424,-.7885;-.0675,1.3361,1.0381;.9674,-3.2272,.388;-1.7164,-.2468,.9991;-1.2225,-2.5114,.6142;-3.4532,1.8646,-2.2897;-5.4138,2.1652,-.9711;-2.1479,-1.5231,.8168;.6108,-.9028,.7011;-2.6933,.8234,1.2706;-.3394,.1369,.9125;.2439,-2.2462,.5649;2.0495,-.5496,.618;-3.5145,-1.8743,.8224;-1.6107,-3.8124,.4324;-3.4187,1.3051,.0373;2.4819,.4917,-.2127;-3.8959,-3.1822,.6395;3.0093,-1.2488,1.3636;-2.9247,-4.1771,.4414;3.8338,.8197,-.2829;4.3601,-.9184,1.2852;4.785,.1184,.46;-2.8069,1.4084,-1.2112;-4.7523,1.7027,.0955;4.2797,1.9006,-1.2208;-4.7268,2.2242,-2.1139;-2.1241,1.6448,1.7017;-3.3969,.4833,2.03;-4.2635,-1.1122,.9627;-.7948,-4.5025,.2837;1.7618,1.0452,-.7999;-4.9488,-3.4369,.645;2.6936,-2.0547,2.0142;-3.1925,-5.2141,.2931;5.0844,-1.4686,1.8751;5.8338,.3814,.3987;-1.7719,1.1142,-1.3543;-5.307,1.6456,1.0282;-5.2552,2.5973,-2.9849; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Triflumezopyrim CONF8 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:4.5872,1.4141,-2.4601;3.3355,2.8518,-1.419;5.3941,2.5424,-.7885;-.0675,1.3361,1.0381;.9674,-3.2272,.388;-1.7164,-.2468,.9991;-1.2225,-2.5114,.6142;-3.4532,1.8646,-2.2897;-5.4138,2.1652,-.9711;-2.1479,-1.5231,.8168;.6108,-.9028,.7011;-2.6933,.8234,1.2706;-.3394,.1369,.9125;.2439,-2.2462,.5649;2.0495,-.5496,.618;-3.5145,-1.8743,.8224;-1.6107,-3.8124,.4324;-3.4187,1.3051,.0373;2.4819,.4917,-.2127;-3.8959,-3.1822,.6395;3.0093,-1.2488,1.3636;-2.9247,-4.1771,.4414;3.8338,.8197,-.2829;4.3601,-.9184,1.2852;4.785,.1184,.46;-2.8069,1.4084,-1.2112;-4.7523,1.7027,.0955;4.2797,1.9006,-1.2208;-4.7268,2.2242,-2.1139;-2.1241,1.6448,1.7017;-3.3969,.4833,2.03;-4.2635,-1.1122,.9627;-.7948,-4.5025,.2837;1.7618,1.0452,-.7999;-4.9488,-3.4369,.645;2.6936,-2.0547,2.0142;-3.1925,-5.2141,.2931;5.0844,-1.4686,1.8751;5.8338,.3814,.3987;-1.7719,1.1142,-1.3543;-5.307,1.6456,1.0282;-5.2552,2.5973,-2.9849; Optimization Triflumezopyrim CONF8 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: "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 1.3664 1.3549 1.3566 1.236 1.2317 1.3595 1.4742 1.4321 1.369 1.491 1.3698 1.3376 1.335 1.3376 1.3347 1.411 1.4243 1.3992 1.4837 1.5098 1.0883 1.0897 1.4004 1.4022 1.3747 1.0777 1.3637 1.0789 1.3941 1.3928 1.393 1.0815 1.4043 1.0833 1.3928 1.0828 1.0813 1.3958 1.499 1.3916 1.084 1.083 1.0855 1.0868 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 42 119.7311 123.2699 116.9839 122.7707 120.9115 116.3154 116.5259 116.3212 118.8843 122.7145 118.4008 122.7059 118.7785 118.5154 113.5515 105.9235 109.2453 109.5125 111.0166 107.2884 117.7363 125.204 117.0564 116.1527 128.6526 115.1819 120.6385 121.0111 118.3502 120.3294 119.8475 119.8211 121.7496 114.298 123.9523 122.9778 121.1312 115.8783 120.3046 119.8025 119.8927 120.0622 119.518 120.4192 121.0415 119.4131 119.5446 118.5439 119.6204 121.8351 121.083 119.3423 119.511 120.4122 119.7982 119.7887 118.8073 120.5159 120.6759 122.3647 116.5419 121.0929 122.6125 116.7491 120.6382 105.9086 105.8205 112.1899 106.672 112.9863 112.7124 126.2957 116.8402 116.8638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -177.6459 2.5937 3.8107 -175.9497 -78.3546 161.4296 46.1562 100.2788 -19.937 -135.2104 176.8819 -3.7525 -1.6987 177.6668 -0.9057 178.8651 179.6809 -0.5483 179.3633 -1.8256 -1.1982 177.6129 0.1858 -179.9018 -179.2639 0.6485 0.1473 179.8945 -0.3696 179.8554 0.2443 -179.6134 0.177 179.952 -179.6834 0.8273 0.5551 -178.9342 -179.9542 0.7331 -0.1236 -179.4363 -179.5483 1.8183 0.6208 -178.0127 -49.0656 131.0982 130.7722 -49.0641 -36.3446 145.0049 81.8182 -96.8322 -159.8938 21.4558 179.8366 0.0207 -0.3229 179.8612 179.951 -0.3833 0.1111 179.7768 -0.2004 -179.9249 179.2891 -0.4355 0.1814 179.9178 -179.7223 0.0141 -178.4955 1.7686 0.2205 -179.5154 178.3146 -1.833 -0.4271 179.4253 0.4411 177.5244 -179.7432 -2.6599 -0.1681 -179.8983 179.554 -0.1763 -0.0098 179.6349 -179.675 -0.0304 -0.3324 -179.988 -177.4108 2.9335 -89.6557 29.9866 151.0098 87.4741 -152.8837 -31.8605 0.1166 179.7716 -179.5281 0.127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00293 0.00431 0.00637 0.00693 0.00916 0.00998 0.01340 0.01373 0.01423 0.01564 0.01598 0.01658 0.01695 0.01747 0.01840 0.01970 0.02022 0.02113 0.02224 0.02299 0.02307 0.02419 0.02595 0.02610 0.02712 0.02883 0.02970 0.03013 0.03105 0.03775 0.03957 0.04494 0.04792 0.04981 0.05922 0.06170 0.09134 0.10757 0.11149 0.11171 0.11752 0.11985 0.12026 0.12167 0.12328 0.12356 0.12363 0.12789 0.12893 0.13599 0.13755 0.14193 0.17156 0.18076 0.18827 0.18909 0.18948 0.19151 0.19417 0.19769 0.20127 0.20632 0.20860 0.21471 0.22351 0.23069 0.23461 0.23776 0.23887 0.24083 0.24456 0.24711 0.26090 0.27117 0.27637 0.29391 0.29738 0.30756 0.30848 0.32652 0.32957 0.33523 0.33961 0.34428 0.35029 0.35235 0.35486 0.35646 0.35800 0.36031 0.36134 0.36265 0.36400 0.36587 0.36813 0.37415 0.38394 0.38513 0.39996 0.41571 0.42979 0.43484 0.43825 0.44845 0.45013 0.45955 0.46215 0.46522 0.47565 0.49370 0.49741 0.49776 0.50423 0.51296 0.52662 0.56736 0.68618 0.70529 0.73807 Angle between quadratic step and forces= 79.99 degrees. 1 2 0.00018223 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.58207 2.56038 2.56368 2.33571 2.32761 2.56909 2.78584 2.70628 2.58703 2.81752 2.58848 2.52764 2.52285 2.52767 2.52219 2.66643 2.69156 2.64413 2.80385 2.85311 2.05666 2.05919 2.64646 2.64971 2.59776 2.03664 2.57707 2.03877 2.63452 2.63197 2.63230 2.04377 2.65381 2.04716 2.63205 2.04615 2.04332 2.63774 2.83262 2.62971 2.04853 2.04658 2.05122 2.05368 2.05032 2.08970 2.15147 2.04175 2.14275 2.11030 2.03009 2.03376 2.03019 2.07492 2.14177 2.06648 2.14162 2.07308 2.06848 1.98185 1.84871 1.90669 1.91135 1.93760 1.87254 2.05489 2.18522 2.04302 2.02725 2.24541 2.01030 2.10554 2.11204 2.06560 2.10014 2.09173 2.09127 2.12493 1.99488 2.16338 2.14637 2.11414 2.02246 2.09971 2.09095 2.09252 2.09548 2.08598 2.10171 2.11257 2.08415 2.08645 2.06898 2.08777 2.12642 2.11330 2.08292 2.08586 2.10159 2.09087 2.09071 2.07358 2.10340 2.10619 2.13567 2.03404 2.11347 2.13999 2.03766 2.10553 1.84845 1.84692 1.95808 1.86178 1.97198 1.96720 2.20428 2.03925 2.03966 -3.10051 0.04527 0.06651 -3.07090 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-0.00012 -0.00011 0.00003 0.00004 0.00004 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00005 -0.00002 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00007 0.00006 0.00058 0.00056 0.00056 0.00052 0.00049 0.00049 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00000 -0.00001 0.00001 0.00008 0.00008 0.00003 0.00002 0.00001 0.00003 -0.00003 -0.00000 -0.00004 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00003 0.00004 0.00002 -0.00004 0.00006 -0.00001 -0.00003 0.00002 -0.00008 0.00003 0.00003 0.00001 0.00000 -0.00009 -0.00008 0.00002 0.00002 0.00009 0.00006 -0.00002 -0.00005 -0.00022 -0.00021 -0.00012 -0.00011 0.00003 0.00004 0.00004 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00005 -0.00002 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00007 0.00006 0.00058 0.00056 0.00056 0.00052 0.00049 0.00049 -0.00001 0.00000 -0.00000 0.00001 2.58206 2.56040 2.56367 2.33571 2.32762 2.56909 2.78582 2.70628 2.58703 2.81752 2.58849 2.52763 2.52286 2.52768 2.52217 2.66643 2.69156 2.64412 2.80385 2.85311 2.05666 2.05919 2.64645 2.64970 2.59775 2.03665 2.57707 2.03877 2.63453 2.63197 2.63231 2.04378 2.65381 2.04716 2.63204 2.04616 2.04332 2.63774 2.83262 2.62972 2.04853 2.04658 2.05122 2.05367 2.05032 2.08971 2.15146 2.04176 2.14275 2.11030 2.03009 2.03376 2.03019 2.07493 2.14176 2.06648 2.14164 2.07307 2.06847 1.98186 1.84871 1.90670 1.91135 1.93761 1.87252 2.05489 2.18523 2.04301 2.02728 2.24539 2.01030 2.10554 2.11203 2.06562 2.10014 2.09174 2.09127 2.12493 1.99487 2.16338 2.14638 2.11413 2.02246 2.09970 2.09095 2.09253 2.09548 2.08598 2.10171 2.11257 2.08415 2.08646 2.06898 2.08777 2.12642 2.11329 2.08289 2.08589 2.10158 2.09088 2.09071 2.07359 2.10339 2.10619 2.13567 2.03405 2.11346 2.13999 2.03766 2.10554 1.84845 1.84692 1.95808 1.86178 1.97197 1.96722 2.20428 2.03923 2.03967 -3.10049 0.04526 0.06647 -3.07097 -1.36760 2.81742 0.80554 1.75019 -0.34797 -2.35985 3.08725 -0.06542 -0.02962 3.10089 -0.01580 3.12182 3.13600 -0.00957 3.13044 -0.03188 -0.02092 3.09995 0.00324 -3.13987 -3.12878 0.01129 0.00262 3.13977 -0.00649 3.13913 0.00425 -3.13487 0.00311 3.14067 -3.13603 0.01447 0.00969 -3.12299 -3.14088 0.01271 -0.00214 -3.13173 -3.13362 0.03179 0.01081 -3.10696 -0.85658 2.28788 2.28229 -0.85644 -0.63430 2.53086 1.42803 -1.69000 -2.79066 0.37449 3.13871 0.00037 -0.00568 3.13917 3.14076 -0.00667 0.00198 3.13772 -0.00350 -3.14030 3.12918 -0.00761 0.00317 3.14016 -3.13675 0.00024 -3.11536 0.03087 0.00381 -3.13314 3.11219 -0.03197 -0.00744 3.13159 0.00772 3.09834 -3.13713 -0.04651 -0.00293 -3.13982 3.13382 -0.00306 -0.00018 3.13520 -3.13592 -0.00054 -0.00579 -3.14139 -3.09633 0.05126 -1.56421 0.52392 2.63618 1.52723 -2.66783 -0.55558 0.00202 3.13761 -3.13336 0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000984 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.644661e-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 1.3664 1.3549 1.3566 1.236 1.2317 1.3595 1.4742 1.4321 1.369 1.491 1.3698 1.3376 1.335 1.3376 1.3347 1.411 1.4243 1.3992 1.4837 1.5098 1.0883 1.0897 1.4004 1.4022 1.3747 1.0777 1.3637 1.0789 1.3941 1.3928 1.393 1.0815 1.4043 1.0833 1.3928 1.0828 1.0813 1.3958 1.499 1.3916 1.084 1.083 1.0855 1.0868 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 119.7311 123.2699 116.9839 122.7707 120.9115 116.3154 116.5259 116.3212 118.8843 122.7145 118.4008 122.7059 118.7785 118.5154 113.5515 105.9235 109.2453 109.5125 111.0166 107.2884 117.7363 125.204 117.0564 116.1527 128.6526 115.1819 120.6385 121.0111 118.3502 120.3294 119.8475 119.8211 121.7496 114.298 123.9523 122.9778 121.1312 115.8783 120.3046 119.8025 119.8927 120.0622 119.518 120.4192 121.0415 119.4131 119.5446 118.5439 119.6204 121.8351 121.083 119.3423 119.511 120.4122 119.7982 119.7887 118.8073 120.5159 120.6759 122.3647 116.5419 121.0929 122.6125 116.7491 120.6382 105.9086 105.8205 112.1899 106.672 112.9863 112.7124 126.2957 116.8402 116.8638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -177.6459 2.5937 3.8107 -175.9497 -78.3546 161.4296 46.1562 100.2788 -19.937 -135.2104 176.8819 -3.7525 -1.6987 177.6668 -0.9057 178.8651 179.6809 -0.5483 179.3633 -1.8256 -1.1982 177.6129 0.1858 -179.9018 -179.2639 0.6485 0.1473 179.8945 -0.3696 179.8554 0.2443 -179.6134 0.177 179.952 -179.6834 0.8273 0.5551 -178.9342 -179.9542 0.7331 -0.1236 -179.4363 -179.5483 1.8183 0.6208 -178.0127 -49.0656 131.0982 130.7722 -49.0641 -36.3446 145.0049 81.8182 -96.8322 -159.8938 21.4558 179.8366 0.0207 -0.3229 179.8612 179.951 -0.3833 0.1111 179.7768 -0.2004 -179.9249 179.2891 -0.4355 0.1814 179.9178 -179.7223 0.0141 -178.4955 1.7686 0.2205 -179.5154 178.3146 -1.833 -0.4271 179.4253 0.4411 177.5244 -179.7432 -2.6599 -0.1681 -179.8983 179.554 -0.1763 -0.0098 179.6349 -179.675 -0.0304 -0.3324 -179.988 -177.4108 2.9335 -89.6557 29.9866 151.0098 87.4741 -152.8837 -31.8605 0.1166 179.7716 -179.5281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2665.6256477440 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 -0.0458687194 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.172003 0.000000 2.172131 2.175060 0.000000 5.823116 4.462639 5.883866 0.000000 6.538735 6.769594 7.366610 4.724043 0.000000 7.379711 6.400897 7.844397 2.286090 4.056946 0.000000 7.655863 7.326219 8.443145 4.039398 2.314954 2.349564 0.000000 8.054802 6.915176 8.999291 4.776706 7.255197 4.276816 5.705982 0.000000 10.139116 8.787693 10.816030 5.771312 8.464322 4.834304 6.476972 2.381855 0.000000 8.045227 7.362513 8.716993 3.542874 3.576678 1.359506 1.368997 4.778168 5.240857 0.000000 5.583234 5.100628 6.080111 2.363502 2.372305 2.436230 2.440512 5.755014 6.964594 2.829939 0.000000 8.201939 6.906166 8.520563 2.685482 5.530498 1.474201 3.703365 3.786516 3.771902 2.451407 3.771080 0.000000 6.105452 5.129512 6.446127 1.236002 3.646905 1.432100 2.807548 4.789002 5.780255 2.456684 1.424314 2.477913 0.000000 6.435176 6.283586 7.161418 3.626728 1.231719 2.833500 1.490970 6.222172 7.336823 2.511332 1.399212 4.306623 2.477927 0.000000 4.446357 4.168067 4.767021 2.865927 2.897129 3.797250 3.815045 6.675532 8.099163 4.313374 1.483734 4.980429 2.502984 2.478197 0.000000 9.339420 8.618736 10.072933 4.715360 4.701745 2.431603 2.388023 4.865011 4.810550 1.411012 4.239878 2.855251 3.759503 3.785499 5.723149 0.000000 8.607877 8.503199 9.536239 5.408764 2.644039 3.611840 1.369767 6.559955 7.222542 2.382657 3.670536 4.833707 4.176528 2.431047 4.906854 2.744610 0.000000 8.387062 7.080456 8.937440 3.497643 6.316833 2.496290 4.440945 2.393552 2.395218 3.197099 4.642495 1.509801 3.407729 5.128781 5.803301 3.276271 5.441842 0.000000 3.214593 2.784628 3.608009 2.962524 4.060082 4.431676 4.839879 6.436141 8.106662 5.153039 2.506109 5.393736 3.058049 3.620630 1.400446 6.528817 5.974116 5.961627 0.000000 10.133877 9.640570 11.005151 5.935542 4.869991 3.673671 2.756408 5.852070 5.787314 2.416536 5.050737 4.229592 4.872327 4.244938 6.502221 1.374674 2.379521 4.552632 7.409427 0.000000 4.919418 4.966336 4.969068 4.031629 3.005820 4.844519 4.479241 8.050088 9.383787 5.193330 2.512216 6.068113 3.652093 3.046331 1.402164 6.576000 5.364983 7.042797 2.406706 7.207214 0.000000 9.803453 9.594642 10.764084 6.238153 4.006702 4.149427 2.387867 6.651332 6.958106 2.790685 4.825787 5.074018 5.051341 3.712633 6.158948 2.407491 1.363725 5.519203 7.173298 1.404334 6.681127 0.000000 2.379270 2.380929 2.378587 4.151109 5.004330 5.795386 6.121028 7.630226 9.370361 6.517572 3.784581 6.709435 4.394450 4.796422 2.422861 7.904224 7.184024 7.275826 1.392953 8.752972 2.769342 8.436224 0.000000 4.418044 4.751569 4.164914 4.974635 4.200681 6.120218 5.844053 9.031784 10.494258 6.552767 3.794527 7.265262 4.830966 4.384631 2.433132 7.945867 6.689723 8.186043 2.785674 8.585045 1.392819 8.024909 2.399336 0.000000 3.200741 3.619846 2.793806 5.036169 5.076624 6.533951 6.559673 8.858790 10.500167 7.133476 4.304034 7.555020 5.144386 5.120921 2.820300 8.543028 7.507096 8.299858 2.428229 9.288920 2.416355 8.825588 1.395832 1.391583 0.000000 7.498812 6.313171 8.289779 3.545273 6.187976 2.968909 4.605124 1.337568 2.725163 3.625010 4.547472 2.552351 3.494992 5.081078 5.546536 3.925819 5.602570 1.394128 5.459703 5.068004 6.893355 5.826009 6.731106 7.938006 7.879961 0.000000 9.687061 8.308208 10.219311 4.792732 7.556706 3.719357 5.521532 2.720829 1.337585 4.208218 5.993185 2.528566 4.753132 6.385563 7.183984 3.854262 6.356047 1.392779 7.341264 4.989196 8.400089 6.166982 8.639674 9.556194 9.674809 2.361860 0.000000 1.366372 1.354894 1.356639 4.931466 6.312958 6.744896 7.287458 7.806565 9.700413 7.562251 5.001380 7.482676 5.384989 6.055746 3.789242 8.897984 8.370662 7.823271 2.496704 9.804919 4.267505 9.571039 1.498960 3.772702 2.501304 7.103725 9.129554 0.000000 9.355561 8.116513 10.212231 5.694990 8.270472 4.985891 6.492199 1.335034 1.334683 5.411285 6.796525 4.189535 5.724025 7.201910 7.815051 5.185462 7.254947 2.680136 7.653813 6.123809 9.165246 7.124153 8.866216 10.198115 10.076378 2.272970 2.270173 9.056499 0.000000 7.900326 6.403407 7.970581 2.183033 5.917726 2.058667 4.389730 4.212616 4.270449 3.289265 3.869293 1.088337 2.466124 4.694622 4.838267 3.884573 5.626316 2.135803 5.119566 5.250482 5.902510 6.010282 6.333786 6.984900 7.183839 3.001147 3.080632 7.043866 4.654876 0.000000 9.207174 7.926593 9.458562 3.577164 5.959070 2.102295 3.962417 4.535572 3.987944 2.656597 4.443952 1.089676 3.273647 4.780335 5.720434 2.651431 4.918886 2.155679 6.292014 3.952035 6.669582 4.946271 7.599058 7.917694 8.339102 3.421882 2.658308 8.456169 4.687347 1.754066 0.000000 9.819983 8.895583 10.473373 4.858658 5.671528 2.690326 3.365623 4.482833 3.975377 2.160137 4.885859 2.511347 4.118412 4.664877 6.347414 1.077746 3.822299 2.722726 7.032380 2.127156 7.285164 3.384953 8.417294 8.631839 9.145643 3.633263 2.985706 9.318356 4.561909 3.567075 2.106137 0.000000 8.455722 8.604912 9.438297 5.931819 2.177770 4.412657 2.063106 7.364023 8.207757 3.315341 3.886846 5.739568 4.703885 2.499774 4.881316 3.820245 1.078872 6.377556 5.993710 3.389129 5.120902 2.160358 7.076048 6.357797 7.246925 6.420377 7.362132 8.307434 8.152110 6.447219 5.888798 4.897667 0.000000 3.297720 2.474661 3.928766 2.609412 4.504998 4.123582 4.853320 5.485167 7.264526 4.949271 2.715250 4.917711 2.858735 3.872919 2.153250 6.244528 6.040526 5.254141 1.081518 7.207776 3.391080 7.125724 2.147467 3.867142 3.403844 4.601515 6.608089 2.692391 6.724452 4.660264 5.910666 6.638173 6.203760 0.000000 11.140406 10.603722 12.032541 6.838388 5.925505 4.555256 3.839681 6.241450 5.849080 3.396684 6.110190 4.860972 5.838687 5.328081 7.570590 2.128551 3.365896 5.019699 8.448945 1.083308 8.284666 2.164781 9.803799 9.664807 10.364437 5.613410 5.172685 10.822956 6.301529 5.909260 4.437894 2.444395 4.303663 8.198118 0.000000 5.969655 6.022701 6.023331 4.480350 2.645595 4.873115 4.183833 8.465701 9.615107 5.015622 2.718271 6.152620 3.900812 2.852803 2.151671 6.324037 4.911061 7.249626 3.389404 6.825158 1.082778 6.208367 3.852087 2.144681 3.392882 7.256156 8.558080 5.350241 9.508551 6.082323 6.598144 7.099025 4.599517 4.289151 7.886195 0.000000 10.584723 10.516949 11.621635 7.295603 4.611072 5.229833 3.359888 7.539694 7.809378 3.871571 5.763618 6.136452 6.095676 4.548798 7.024410 3.396836 2.118143 6.528144 8.062922 2.177900 7.438557 1.081281 9.279440 8.745252 9.597113 6.802138 7.093264 10.428108 7.967195 7.083099 5.959781 4.292015 2.501108 8.057203 2.523238 6.898623 0.000000 5.229732 5.707478 4.824760 5.925168 4.717336 6.964945 6.515613 10.067042 11.468076 7.309438 4.659460 8.130785 5.737729 5.074573 3.411031 8.672509 7.238639 9.130870 3.869678 9.225383 2.148422 8.575321 3.384755 1.084035 2.147211 8.948389 10.487268 4.645745 11.216362 7.854004 8.704286 9.399062 6.804519 4.951161 10.298134 2.465445 9.221618 0.000000 3.285238 3.955828 2.504545 6.012082 6.058322 7.600075 7.629244 9.781403 11.470295 8.216377 5.387022 8.582922 6.199394 6.178874 3.903288 9.625885 8.544510 9.305528 3.409016 10.364542 3.400918 9.873821 2.157880 2.155731 1.083002 8.849185 10.672509 2.710304 11.010680 8.162285 9.374260 10.222760 8.234278 4.296344 11.441351 4.290097 10.620491 2.482681 0.000000 6.461467 5.395293 7.328758 2.945796 5.420990 2.719231 4.161982 2.065153 3.809859 3.436654 3.737740 2.797076 2.854002 4.363352 4.610990 4.087282 5.243086 2.164440 4.448066 5.190970 5.985876 5.705401 5.714807 6.978547 6.875772 1.085459 3.366096 6.103979 3.246600 3.121621 3.806852 4.066131 5.931698 3.577570 5.899421 6.428824 6.691800 8.006736 7.839425 0.000000 10.493645 9.062960 10.891172 5.248687 7.970060 4.058860 5.842560 3.807015 2.068500 4.479452 6.451513 2.750708 5.192906 6.795059 7.687980 3.955356 6.618705 2.159536 7.971071 5.044828 8.811983 6.318486 9.271252 10.004648 10.222687 3.364779 1.086758 9.850321 3.247163 3.253331 2.450140 2.949297 7.662423 7.326009 5.109529 8.869847 7.215750 10.880958 11.229961 4.296002 0.000000 9.927181 8.736021 10.873586 6.684923 9.166367 6.040277 7.437455 2.065791 2.065739 6.409880 7.761996 5.274465 6.738567 8.142512 8.731719 6.125445 8.126821 3.765117 8.484193 6.956099 10.099736 7.941255 9.647403 11.092750 10.900402 3.248691 3.246838 9.721807 1.084981 5.716220 5.750836 5.506998 8.999219 7.511451 7.048573 10.479345 8.718863 12.126743 11.803635 4.122145 4.124758 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9411,-1.4864,1.7855;3.8854,-2.6153,.2595;5.8368,-1.7583,-.1745;.1731,-.8729,-1.5006;.5013,3.2192,.8368;-1.7021,.286,-.8952;-1.5557,2.2902,.3222;-2.9253,-3.1569,1.3278;-4.8735,-3.2608,-.0386;-2.3213,1.3117,-.2526;.5032,1.1562,-.3344;-2.5087,-.75,-1.5655;-.2792,.1299,-.9371;-.0652,2.2709,.2918;1.982,1.0394,-.3671;-3.725,1.4094,-.1478;-2.1362,3.3458,.9742;-3.0897,-1.7703,-.6163;2.6126,-.1505,.0172;-4.2998,2.472,.5081;2.7826,2.1144,-.7788;-3.4903,3.4658,1.0819;4.0012,-.2536,-.0194;4.1708,2.0058,-.8087;4.7931,.8208,-.428;-2.411,-2.2309,.5111;-4.3446,-2.3309,-.8416;4.6565,-1.5176,.4495;-4.1326,-3.629,1.0088;-1.8376,-1.2449,-2.2649;-3.2924,-.2714,-2.1522;-4.3496,.643,-.5768;-1.4339,4.0542,1.3851;2.0178,-.9938,.341;-5.3789,2.5333,.5818;2.3128,3.0413,-1.0831;-3.9118,4.3128,1.6055;4.7701,2.8477,-1.1361;5.872,.7304,-.4532;-1.4301,-1.8456,.7712;-4.9448,-2.0212,-1.693;-4.5536,-4.3822,1.6665; 0.2399365 0.1026525 0.0784242 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= 1.07D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.64D-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 -1439.42981250900 -1439.42981250925 -0.000000000247 -1439.42981251 2 1.433919592343e+03 -8.699130649457e+03 3.160200621288e+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= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 4.39D+02 9.71D+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= 8.49D+01 1.44D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 7.71D-01 9.59D-02. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 3.71D-03 5.76D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 1.01D-05 2.45D-04. 126 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 2.14D-08 1.31D-05. 66 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 4.40D-11 6.60D-07. 3 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 8.37D-14 3.41D-08. 2 vectors produced by pass 8 Test12= 6.22D-14 1.00D-09 XBig12= 1.61D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 827 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.736 -10.306 398.695 -12.908 24.978 267.377 514.338 -9.049 464.386 -7.754 36.400 326.128 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62692.900S Thu Sep 5 07:22:25 2024 -24.71746 -24.71734 -24.71284 -19.10577 -19.10176 -14.42500 -14.39441 -14.33202 -14.33161 -10.43262 -10.30914 -10.29492 -10.29331 -10.24738 -10.24716 -10.23250 -10.23198 -10.23118 -10.22043 -10.21232 -10.20983 -10.20439 -10.20274 -10.19768 -10.18759 -10.18745 -10.18523 -10.18192 -10.18108 -1.32018 -1.23478 -1.22918 -1.07885 -1.05573 -1.02239 -1.00124 -0.96673 -0.90312 -0.88047 -0.85991 -0.83302 -0.81383 -0.79997 -0.78382 -0.75548 -0.73167 -0.70977 -0.68830 -0.68055 -0.67204 -0.66007 -0.64651 -0.63528 -0.62392 -0.59932 -0.59438 -0.58943 -0.57185 -0.55187 -0.54574 -0.54325 -0.53359 -0.50889 -0.50604 -0.50270 -0.49235 -0.48514 -0.48134 -0.47910 -0.46907 -0.46511 -0.46111 -0.45654 -0.44770 -0.44129 -0.44034 -0.43691 -0.42971 -0.42559 -0.42374 -0.41963 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1.75862 1.76379 1.76913 1.77583 1.78625 1.78887 1.79369 1.80489 1.81134 1.82370 1.82421 1.82913 1.83306 1.84320 1.85059 1.86012 1.87644 1.88330 1.89142 1.91058 1.91833 1.92554 1.93170 1.93562 1.94353 1.95452 1.95756 1.96833 1.97012 1.98105 1.99572 2.00328 2.00828 2.01623 2.01896 2.02364 2.03669 2.05755 2.06122 2.06398 2.07288 2.08376 2.09715 2.10929 2.11249 2.12331 2.13239 2.16756 2.16910 2.17294 2.17901 2.18650 2.19683 2.21638 2.22590 2.23593 2.23979 2.26666 2.28773 2.29787 2.31227 2.32112 2.33477 2.35339 2.36900 2.37382 2.39934 2.40628 2.41474 2.41772 2.42325 2.44810 2.45002 2.45782 2.47317 2.49232 2.50113 2.51988 2.52978 2.54901 2.57732 2.60057 2.61553 2.62692 2.63904 2.65729 2.67160 2.68206 2.69102 2.69662 2.70172 2.70753 2.71742 2.72523 2.73789 2.74413 2.74698 2.75534 2.75969 2.76950 2.77132 2.78960 2.79691 2.80035 2.80897 2.81201 2.82054 2.82355 2.82684 2.83758 2.84391 2.84911 2.85406 2.86577 2.86978 2.88125 2.88351 2.88695 2.89161 2.90359 2.91111 2.92181 2.92256 2.93387 2.94227 2.94528 2.95656 2.95999 2.96647 2.97756 2.98540 2.98974 3.00898 3.01132 3.03569 3.04414 3.05196 3.06948 3.10522 3.11258 3.20396 3.21791 3.24280 3.25681 3.29020 3.29033 3.32199 3.34916 3.35240 3.36234 3.38204 3.39288 3.40968 3.42360 3.44858 3.48361 3.49439 3.50560 3.52829 3.56223 3.57686 3.58078 3.59800 3.61059 3.62257 3.64443 3.66374 3.67379 3.69035 3.71633 3.73249 3.74804 3.75483 3.76135 3.76913 3.77758 3.78098 3.78599 3.79644 3.82468 3.87138 3.87422 3.91134 3.91362 3.92200 3.93015 3.94113 3.95557 3.96743 3.99307 4.02251 4.02815 4.04202 4.10446 4.11719 4.15828 4.16150 4.16864 4.17158 4.19901 4.27682 4.29006 4.37851 4.41569 4.42989 4.48695 4.70317 4.84987 4.89346 4.90447 4.91326 4.92808 4.95325 5.07845 5.11502 5.13645 5.26698 5.27190 5.30410 5.34941 5.79864 5.83189 6.32673 6.35037 6.36716 6.38792 6.39742 6.41493 6.46749 6.72207 6.73113 23.50577 23.62995 23.69111 23.75813 23.80511 23.87384 23.91497 23.93742 23.94266 23.94926 23.95171 23.96940 23.99135 24.03996 24.08212 24.08604 24.09996 24.10829 24.16239 24.18413 35.54874 35.60827 35.61898 35.64359 50.05363 50.07654 66.75541 66.76855 66.81704 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 -0.099468 -0.134004 -0.139068 -0.372463 -0.412800 0.286277 0.101937 -0.162611 -0.155127 -0.244668 0.910239 -1.089313 -0.891788 -0.670473 1.542441 0.102985 0.377733 1.092628 -0.645683 -0.351600 -0.247587 -0.386843 -0.443739 -0.390450 -0.458102 -0.175355 -0.403283 0.935303 0.010268 0.254452 0.224959 0.201153 0.216922 0.185719 0.192397 0.163962 0.187147 0.163877 0.171775 0.201439 0.173714 0.177098 -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 -0.099468 -0.134004 -0.139068 -0.372463 -0.412800 0.286277 0.101937 -0.162611 -0.155127 -0.244668 0.910239 -0.609902 -0.891788 -0.670473 1.542441 0.304138 0.594655 1.092628 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5872,1.4141,-2.4601;3.3355,2.8518,-1.419;5.3941,2.5424,-.7885;-.0675,1.3361,1.0381;.9674,-3.2272,.388;-1.7164,-.2468,.9991;-1.2225,-2.5114,.6142;-3.4532,1.8646,-2.2897;-5.4138,2.1652,-.9711;-2.1479,-1.5231,.8168;.6108,-.9028,.7011;-2.6933,.8234,1.2706;-.3394,.1369,.9125;.2439,-2.2462,.5649;2.0495,-.5496,.618;-3.5145,-1.8743,.8224;-1.6107,-3.8124,.4324;-3.4187,1.3051,.0373;2.4819,.4917,-.2127;-3.8959,-3.1822,.6395;3.0093,-1.2488,1.3636;-2.9247,-4.1771,.4414;3.8338,.8197,-.2829;4.3601,-.9184,1.2852;4.785,.1184,.46;-2.8069,1.4084,-1.2112;-4.7523,1.7027,.0955;4.2797,1.9006,-1.2208;-4.7268,2.2242,-2.1139;-2.1241,1.6448,1.7017;-3.3969,.4833,2.03;-4.2635,-1.1122,.9627;-.7948,-4.5025,.2837;1.7618,1.0452,-.7999;-4.9488,-3.4369,.645;2.6936,-2.0547,2.0142;-3.1925,-5.2141,.2931;5.0844,-1.4686,1.8751;5.8338,.3814,.3987;-1.7719,1.1142,-1.3543;-5.307,1.6456,1.0282;-5.2552,2.5973,-2.9849; Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5872,1.4141,-2.4601;3.3355,2.8518,-1.419;5.3941,2.5424,-.7885;-.0675,1.3361,1.0381;.9674,-3.2272,.388;-1.7164,-.2468,.9991;-1.2225,-2.5114,.6142;-3.4532,1.8646,-2.2897;-5.4138,2.1652,-.9711;-2.1479,-1.5231,.8168;.6108,-.9028,.7011;-2.6933,.8234,1.2706;-.3394,.1369,.9125;.2439,-2.2462,.5649;2.0495,-.5496,.618;-3.5145,-1.8743,.8224;-1.6107,-3.8124,.4324;-3.4187,1.3051,.0373;2.4819,.4917,-.2127;-3.8959,-3.1822,.6395;3.0093,-1.2488,1.3636;-2.9247,-4.1771,.4414;3.8338,.8197,-.2829;4.3601,-.9184,1.2852;4.785,.1184,.46;-2.8069,1.4084,-1.2112;-4.7523,1.7027,.0955;4.2797,1.9006,-1.2208;-4.7268,2.2242,-2.1139;-2.1241,1.6448,1.7017;-3.3969,.4833,2.03;-4.2635,-1.1122,.9627;-.7948,-4.5025,.2837;1.7618,1.0452,-.7999;-4.9488,-3.4369,.645;2.6936,-2.0547,2.0142;-3.1925,-5.2141,.2931;5.0844,-1.4686,1.8751;5.8338,.3814,.3987;-1.7719,1.1142,-1.3543;-5.307,1.6456,1.0282;-5.2552,2.5973,-2.9849; oldchk=opt-b3lyp-pople.chk #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 CONF8 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 2665.6256477440 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 -0.0458687194 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172003 0.000000 2.172131 2.175060 0.000000 5.823116 4.462639 5.883866 0.000000 6.538735 6.769594 7.366610 4.724043 0.000000 7.379711 6.400897 7.844397 2.286090 4.056946 0.000000 7.655863 7.326219 8.443145 4.039398 2.314954 2.349564 0.000000 8.054802 6.915176 8.999291 4.776706 7.255197 4.276816 5.705982 0.000000 10.139116 8.787693 10.816030 5.771312 8.464322 4.834304 6.476972 2.381855 0.000000 8.045227 7.362513 8.716993 3.542874 3.576678 1.359506 1.368997 4.778168 5.240857 0.000000 5.583234 5.100628 6.080111 2.363502 2.372305 2.436230 2.440512 5.755014 6.964594 2.829939 0.000000 8.201939 6.906166 8.520563 2.685482 5.530498 1.474201 3.703365 3.786516 3.771902 2.451407 3.771080 0.000000 6.105452 5.129512 6.446127 1.236002 3.646905 1.432100 2.807548 4.789002 5.780255 2.456684 1.424314 2.477913 0.000000 6.435176 6.283586 7.161418 3.626728 1.231719 2.833500 1.490970 6.222172 7.336823 2.511332 1.399212 4.306623 2.477927 0.000000 4.446357 4.168067 4.767021 2.865927 2.897129 3.797250 3.815045 6.675532 8.099163 4.313374 1.483734 4.980429 2.502984 2.478197 0.000000 9.339420 8.618736 10.072933 4.715360 4.701745 2.431603 2.388023 4.865011 4.810550 1.411012 4.239878 2.855251 3.759503 3.785499 5.723149 0.000000 8.607877 8.503199 9.536239 5.408764 2.644039 3.611840 1.369767 6.559955 7.222542 2.382657 3.670536 4.833707 4.176528 2.431047 4.906854 2.744610 0.000000 8.387062 7.080456 8.937440 3.497643 6.316833 2.496290 4.440945 2.393552 2.395218 3.197099 4.642495 1.509801 3.407729 5.128781 5.803301 3.276271 5.441842 0.000000 3.214593 2.784628 3.608009 2.962524 4.060082 4.431676 4.839879 6.436141 8.106662 5.153039 2.506109 5.393736 3.058049 3.620630 1.400446 6.528817 5.974116 5.961627 0.000000 10.133877 9.640570 11.005151 5.935542 4.869991 3.673671 2.756408 5.852070 5.787314 2.416536 5.050737 4.229592 4.872327 4.244938 6.502221 1.374674 2.379521 4.552632 7.409427 0.000000 4.919418 4.966336 4.969068 4.031629 3.005820 4.844519 4.479241 8.050088 9.383787 5.193330 2.512216 6.068113 3.652093 3.046331 1.402164 6.576000 5.364983 7.042797 2.406706 7.207214 0.000000 9.803453 9.594642 10.764084 6.238153 4.006702 4.149427 2.387867 6.651332 6.958106 2.790685 4.825787 5.074018 5.051341 3.712633 6.158948 2.407491 1.363725 5.519203 7.173298 1.404334 6.681127 0.000000 2.379270 2.380929 2.378587 4.151109 5.004330 5.795386 6.121028 7.630226 9.370361 6.517572 3.784581 6.709435 4.394450 4.796422 2.422861 7.904224 7.184024 7.275826 1.392953 8.752972 2.769342 8.436224 0.000000 4.418044 4.751569 4.164914 4.974635 4.200681 6.120218 5.844053 9.031784 10.494258 6.552767 3.794527 7.265262 4.830966 4.384631 2.433132 7.945867 6.689723 8.186043 2.785674 8.585045 1.392819 8.024909 2.399336 0.000000 3.200741 3.619846 2.793806 5.036169 5.076624 6.533951 6.559673 8.858790 10.500167 7.133476 4.304034 7.555020 5.144386 5.120921 2.820300 8.543028 7.507096 8.299858 2.428229 9.288920 2.416355 8.825588 1.395832 1.391583 0.000000 7.498812 6.313171 8.289779 3.545273 6.187976 2.968909 4.605124 1.337568 2.725163 3.625010 4.547472 2.552351 3.494992 5.081078 5.546536 3.925819 5.602570 1.394128 5.459703 5.068004 6.893355 5.826009 6.731106 7.938006 7.879961 0.000000 9.687061 8.308208 10.219311 4.792732 7.556706 3.719357 5.521532 2.720829 1.337585 4.208218 5.993185 2.528566 4.753132 6.385563 7.183984 3.854262 6.356047 1.392779 7.341264 4.989196 8.400089 6.166982 8.639674 9.556194 9.674809 2.361860 0.000000 1.366372 1.354894 1.356639 4.931466 6.312958 6.744896 7.287458 7.806565 9.700413 7.562251 5.001380 7.482676 5.384989 6.055746 3.789242 8.897984 8.370662 7.823271 2.496704 9.804919 4.267505 9.571039 1.498960 3.772702 2.501304 7.103725 9.129554 0.000000 9.355561 8.116513 10.212231 5.694990 8.270472 4.985891 6.492199 1.335034 1.334683 5.411285 6.796525 4.189535 5.724025 7.201910 7.815051 5.185462 7.254947 2.680136 7.653813 6.123809 9.165246 7.124153 8.866216 10.198115 10.076378 2.272970 2.270173 9.056499 0.000000 7.900326 6.403407 7.970581 2.183033 5.917726 2.058667 4.389730 4.212616 4.270449 3.289265 3.869293 1.088337 2.466124 4.694622 4.838267 3.884573 5.626316 2.135803 5.119566 5.250482 5.902510 6.010282 6.333786 6.984900 7.183839 3.001147 3.080632 7.043866 4.654876 0.000000 9.207174 7.926593 9.458562 3.577164 5.959070 2.102295 3.962417 4.535572 3.987944 2.656597 4.443952 1.089676 3.273647 4.780335 5.720434 2.651431 4.918886 2.155679 6.292014 3.952035 6.669582 4.946271 7.599058 7.917694 8.339102 3.421882 2.658308 8.456169 4.687347 1.754066 0.000000 9.819983 8.895583 10.473373 4.858658 5.671528 2.690326 3.365623 4.482833 3.975377 2.160137 4.885859 2.511347 4.118412 4.664877 6.347414 1.077746 3.822299 2.722726 7.032380 2.127156 7.285164 3.384953 8.417294 8.631839 9.145643 3.633263 2.985706 9.318356 4.561909 3.567075 2.106137 0.000000 8.455722 8.604912 9.438297 5.931819 2.177770 4.412657 2.063106 7.364023 8.207757 3.315341 3.886846 5.739568 4.703885 2.499774 4.881316 3.820245 1.078872 6.377556 5.993710 3.389129 5.120902 2.160358 7.076048 6.357797 7.246925 6.420377 7.362132 8.307434 8.152110 6.447219 5.888798 4.897667 0.000000 3.297720 2.474661 3.928766 2.609412 4.504998 4.123582 4.853320 5.485167 7.264526 4.949271 2.715250 4.917711 2.858735 3.872919 2.153250 6.244528 6.040526 5.254141 1.081518 7.207776 3.391080 7.125724 2.147467 3.867142 3.403844 4.601515 6.608089 2.692391 6.724452 4.660264 5.910666 6.638173 6.203760 0.000000 11.140406 10.603722 12.032541 6.838388 5.925505 4.555256 3.839681 6.241450 5.849080 3.396684 6.110190 4.860972 5.838687 5.328081 7.570590 2.128551 3.365896 5.019699 8.448945 1.083308 8.284666 2.164781 9.803799 9.664807 10.364437 5.613410 5.172685 10.822956 6.301529 5.909260 4.437894 2.444395 4.303663 8.198118 0.000000 5.969655 6.022701 6.023331 4.480350 2.645595 4.873115 4.183833 8.465701 9.615107 5.015622 2.718271 6.152620 3.900812 2.852803 2.151671 6.324037 4.911061 7.249626 3.389404 6.825158 1.082778 6.208367 3.852087 2.144681 3.392882 7.256156 8.558080 5.350241 9.508551 6.082323 6.598144 7.099025 4.599517 4.289151 7.886195 0.000000 10.584723 10.516949 11.621635 7.295603 4.611072 5.229833 3.359888 7.539694 7.809378 3.871571 5.763618 6.136452 6.095676 4.548798 7.024410 3.396836 2.118143 6.528144 8.062922 2.177900 7.438557 1.081281 9.279440 8.745252 9.597113 6.802138 7.093264 10.428108 7.967195 7.083099 5.959781 4.292015 2.501108 8.057203 2.523238 6.898623 0.000000 5.229732 5.707478 4.824760 5.925168 4.717336 6.964945 6.515613 10.067042 11.468076 7.309438 4.659460 8.130785 5.737729 5.074573 3.411031 8.672509 7.238639 9.130870 3.869678 9.225383 2.148422 8.575321 3.384755 1.084035 2.147211 8.948389 10.487268 4.645745 11.216362 7.854004 8.704286 9.399062 6.804519 4.951161 10.298134 2.465445 9.221618 0.000000 3.285238 3.955828 2.504545 6.012082 6.058322 7.600075 7.629244 9.781403 11.470295 8.216377 5.387022 8.582922 6.199394 6.178874 3.903288 9.625885 8.544510 9.305528 3.409016 10.364542 3.400918 9.873821 2.157880 2.155731 1.083002 8.849185 10.672509 2.710304 11.010680 8.162285 9.374260 10.222760 8.234278 4.296344 11.441351 4.290097 10.620491 2.482681 0.000000 6.461467 5.395293 7.328758 2.945796 5.420990 2.719231 4.161982 2.065153 3.809859 3.436654 3.737740 2.797076 2.854002 4.363352 4.610990 4.087282 5.243086 2.164440 4.448066 5.190970 5.985876 5.705401 5.714807 6.978547 6.875772 1.085459 3.366096 6.103979 3.246600 3.121621 3.806852 4.066131 5.931698 3.577570 5.899421 6.428824 6.691800 8.006736 7.839425 0.000000 10.493645 9.062960 10.891172 5.248687 7.970060 4.058860 5.842560 3.807015 2.068500 4.479452 6.451513 2.750708 5.192906 6.795059 7.687980 3.955356 6.618705 2.159536 7.971071 5.044828 8.811983 6.318486 9.271252 10.004648 10.222687 3.364779 1.086758 9.850321 3.247163 3.253331 2.450140 2.949297 7.662423 7.326009 5.109529 8.869847 7.215750 10.880958 11.229961 4.296002 0.000000 9.927181 8.736021 10.873586 6.684923 9.166367 6.040277 7.437455 2.065791 2.065739 6.409880 7.761996 5.274465 6.738567 8.142512 8.731719 6.125445 8.126821 3.765117 8.484193 6.956099 10.099736 7.941255 9.647403 11.092750 10.900402 3.248691 3.246838 9.721807 1.084981 5.716220 5.750836 5.506998 8.999219 7.511451 7.048573 10.479345 8.718863 12.126743 11.803635 4.122145 4.124758 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9411,-1.4864,1.7855;3.8854,-2.6153,.2595;5.8368,-1.7583,-.1745;.1731,-.8729,-1.5006;.5013,3.2192,.8368;-1.7021,.286,-.8952;-1.5557,2.2902,.3222;-2.9253,-3.1569,1.3278;-4.8735,-3.2608,-.0386;-2.3213,1.3117,-.2526;.5032,1.1562,-.3344;-2.5087,-.75,-1.5655;-.2792,.1299,-.9371;-.0652,2.2709,.2918;1.982,1.0394,-.3671;-3.725,1.4094,-.1478;-2.1362,3.3458,.9742;-3.0897,-1.7703,-.6163;2.6126,-.1505,.0172;-4.2998,2.472,.5081;2.7826,2.1144,-.7788;-3.4903,3.4658,1.0819;4.0012,-.2536,-.0194;4.1708,2.0058,-.8087;4.7931,.8208,-.428;-2.411,-2.2309,.5111;-4.3446,-2.3309,-.8416;4.6565,-1.5176,.4495;-4.1326,-3.629,1.0088;-1.8376,-1.2449,-2.2649;-3.2924,-.2714,-2.1522;-4.3496,.643,-.5768;-1.4339,4.0542,1.3851;2.0178,-.9938,.341;-5.3789,2.5333,.5818;2.3128,3.0413,-1.0831;-3.9118,4.3128,1.6055;4.7701,2.8477,-1.1361;5.872,.7304,-.4532;-1.4301,-1.8456,.7712;-4.9448,-2.0212,-1.693;-4.5536,-4.3822,1.6665; 0.2399365 0.1026525 0.0784242 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= 1.07D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.64D-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 -1439.42981250916 -1439.42981251 1 1.433919592432e+03 -8.699130649350e+03 3.160200621093e+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. PT487.700S Thu Sep 5 07:23:28 2024 -24.71746 -24.71734 -24.71284 -19.10577 -19.10176 -14.42500 -14.39441 -14.33202 -14.33161 -10.43262 -10.30914 -10.29492 -10.29331 -10.24738 -10.24716 -10.23250 -10.23198 -10.23118 -10.22043 -10.21232 -10.20983 -10.20439 -10.20274 -10.19768 -10.18759 -10.18745 -10.18523 -10.18192 -10.18108 -1.32018 -1.23478 -1.22918 -1.07885 -1.05573 -1.02239 -1.00124 -0.96673 -0.90312 -0.88047 -0.85991 -0.83302 -0.81383 -0.79997 -0.78382 -0.75548 -0.73167 -0.70977 -0.68830 -0.68055 -0.67204 -0.66007 -0.64651 -0.63528 -0.62392 -0.59932 -0.59438 -0.58943 -0.57185 -0.55187 -0.54574 -0.54325 -0.53359 -0.50889 -0.50604 -0.50270 -0.49235 -0.48514 -0.48134 -0.47910 -0.46907 -0.46511 -0.46111 -0.45654 -0.44770 -0.44129 -0.44034 -0.43691 -0.42971 -0.42559 -0.42374 -0.41963 -0.41702 -0.41506 -0.41215 -0.41047 -0.40029 -0.39246 -0.37907 -0.36405 -0.35874 -0.34835 -0.33158 -0.33002 -0.31798 -0.30153 -0.29071 -0.28086 -0.27711 -0.27010 -0.26737 -0.26297 -0.22241 -0.08635 -0.05890 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0.34492 0.34703 0.34724 0.35188 0.35403 0.36209 0.36231 0.36464 0.37162 0.37384 0.37545 0.37745 0.38217 0.38561 0.39264 0.39530 0.40056 0.40334 0.40582 0.40874 0.41407 0.41895 0.42458 0.43057 0.43425 0.44496 0.44729 0.45674 0.46465 0.47150 0.47591 0.48365 0.49241 0.49498 0.49958 0.50939 0.51083 0.51559 0.52193 0.53358 0.53378 0.54049 0.54187 0.54969 0.55573 0.56380 0.56654 0.57132 0.57605 0.58036 0.59056 0.59425 0.59691 0.60075 0.60330 0.61645 0.62099 0.62539 0.62797 0.63298 0.63524 0.64607 0.64821 0.64892 0.65378 0.66101 0.66132 0.66462 0.67120 0.67480 0.68694 0.68765 0.69672 0.70042 0.70533 0.70652 0.71175 0.71469 0.71726 0.72249 0.72382 0.72851 0.73315 0.73806 0.74546 0.74924 0.75293 0.75599 0.75819 0.76829 0.77224 0.77708 0.78170 0.78801 0.79723 0.80239 0.80921 0.81332 0.82066 0.82432 0.83649 0.84326 0.84928 0.85295 0.85636 0.86447 0.86875 0.87711 0.87947 0.88223 0.88727 0.89754 0.90894 0.91085 0.92215 0.92408 0.93425 0.94193 0.94508 0.94755 0.95220 0.95476 0.95746 0.96071 0.97102 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1.95756 1.96833 1.97012 1.98105 1.99572 2.00328 2.00828 2.01623 2.01896 2.02364 2.03669 2.05755 2.06122 2.06398 2.07288 2.08376 2.09715 2.10929 2.11249 2.12331 2.13239 2.16756 2.16910 2.17294 2.17901 2.18650 2.19683 2.21638 2.22590 2.23593 2.23979 2.26666 2.28773 2.29787 2.31227 2.32112 2.33477 2.35339 2.36900 2.37382 2.39934 2.40628 2.41474 2.41772 2.42325 2.44810 2.45002 2.45782 2.47317 2.49232 2.50113 2.51988 2.52978 2.54901 2.57732 2.60057 2.61553 2.62692 2.63904 2.65729 2.67160 2.68206 2.69102 2.69662 2.70172 2.70753 2.71742 2.72523 2.73789 2.74413 2.74698 2.75534 2.75969 2.76950 2.77132 2.78960 2.79691 2.80035 2.80897 2.81201 2.82054 2.82355 2.82684 2.83758 2.84391 2.84911 2.85406 2.86577 2.86978 2.88125 2.88351 2.88695 2.89161 2.90359 2.91111 2.92181 2.92256 2.93387 2.94227 2.94528 2.95656 2.95999 2.96647 2.97756 2.98540 2.98974 3.00898 3.01132 3.03569 3.04414 3.05196 3.06948 3.10522 3.11258 3.20396 3.21791 3.24280 3.25681 3.29020 3.29033 3.32199 3.34916 3.35240 3.36234 3.38204 3.39288 3.40968 3.42360 3.44858 3.48361 3.49439 3.50560 3.52829 3.56223 3.57686 3.58078 3.59800 3.61059 3.62257 3.64443 3.66374 3.67379 3.69035 3.71633 3.73249 3.74804 3.75483 3.76135 3.76913 3.77758 3.78098 3.78599 3.79644 3.82468 3.87138 3.87422 3.91134 3.91362 3.92200 3.93015 3.94113 3.95557 3.96743 3.99307 4.02251 4.02815 4.04202 4.10446 4.11719 4.15828 4.16150 4.16864 4.17158 4.19901 4.27682 4.29006 4.37851 4.41569 4.42989 4.48695 4.70317 4.84987 4.89346 4.90447 4.91326 4.92808 4.95325 5.07845 5.11502 5.13645 5.26698 5.27190 5.30410 5.34941 5.79864 5.83189 6.32673 6.35037 6.36716 6.38792 6.39742 6.41493 6.46749 6.72207 6.73113 23.50577 23.62995 23.69111 23.75813 23.80511 23.87384 23.91497 23.93742 23.94266 23.94926 23.95171 23.96940 23.99135 24.03996 24.08212 24.08604 24.09996 24.10829 24.16239 24.18413 35.54874 35.60827 35.61898 35.64359 50.05363 50.07654 66.75541 66.76855 66.81704 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 -0.099468 -0.134004 -0.139068 -0.372463 -0.412800 0.286277 0.101937 -0.162611 -0.155127 -0.244668 0.910239 -1.089313 -0.891788 -0.670473 1.542441 0.102985 0.377733 1.092628 -0.645683 -0.351600 -0.247587 -0.386843 -0.443739 -0.390450 -0.458103 -0.175355 -0.403283 0.935303 0.010268 0.254452 0.224959 0.201153 0.216922 0.185719 0.192397 0.163962 0.187147 0.163877 0.171775 0.201439 0.173714 0.177098 -0.00000 -13.0585 7.7072 -2.1898 15.3206 -146.7821 -171.7901 -168.4392 -17.5432 -1.0276 1.4960 15.5550 -9.4530 -6.1021 -17.5432 -1.0276 1.4960 -62.5124 42.0541 -2.0026 -25.8329 193.7451 -35.5087 -14.6994 0.0779 6.0556 -37.7980 -11084.7509 -4625.4436 -903.4487 -493.6838 -96.2998 -499.8873 25.2857 105.0571 30.7346 -2633.0667 -1975.5054 -910.3212 41.9998 -173.1267 -53.6530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Triflumezopyrim CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4298125 RMSD=5.761e-09 Dipole=-4.5818888,-3.2573353,2.1743621 Quadrupole=6.8052137,-1.5787346,-5.2264792,14.4877452,-5.0762501,0.2776225 PG=C01 [X(C20H13F3N4O2)] 0 4.587186021 1.4140590419 -2.4600622217 0 3.3355257727 2.8518308272 -1.4190259793 0 5.3940681881 2.5423700325 -0.7885330729 0 -0.0674538804 1.3360622329 1.0380693958 0 0.9674176042 -3.2271621434 0.3879900434 0 -1.7164245127 -0.2468426089 0.9991342674 0 -1.2224558671 -2.5114087736 0.6141870809 0 -3.4532031379 1.864573483 -2.2897370092 0 -5.4138404331 2.1651607867 -0.9711075565 0 -2.1478625964 -1.5231145047 0.8167964851 0 0.6108331692 -0.9028101407 0.7011465332 0 -2.6932645503 0.8233684464 1.2706121356 0 -0.3394241776 0.1369134952 0.912467763 0 0.2439002643 -2.2461570771 0.5648646443 0 2.0495019144 -0.5495608029 0.6179968724 0 -3.5144706782 -1.8742646513 0.8224436269 0 -1.6106608171 -3.8123800124 0.4324397138 0 -3.4187089956 1.3050833163 0.0372511175 0 2.4818742471 0.4916848074 -0.2127319093 0 -3.895867094 -3.1822395858 0.6395033071 0 3.009315129 -1.2488134243 1.3635625695 0 -2.9246831673 -4.1770864425 0.4414220248 0 3.8338443942 0.819668874 -0.2828846633 0 4.3601062858 -0.9184052128 1.2852231088 0 4.7849952799 0.1184355926 0.460036264 0 -2.8068978386 1.4083749546 -1.2111919391 0 -4.7522528549 1.7027070094 0.0954630138 0 4.2797484261 1.9005737567 -1.2208055499 0 -4.7267993863 2.2242027326 -2.1138532779 0 -2.1241341544 1.644799596 1.7016800439 0 -3.3968548031 0.4832808268 2.0300163602 0 -4.2635271134 -1.1121711031 0.9626708618 0 -0.7948009131 -4.5024627495 0.2836995263 0 1.7617884322 1.0451680246 -0.7999409828 0 -4.9487915686 -3.4369460543 0.6450199075 0 2.6936348002 -2.0546702895 2.0142156636 0 -3.1925071639 -5.2141215908 0.2931107327 0 5.0843533893 -1.4685623642 1.8750755836 0 5.8338025674 0.3813615935 0.3986568801 0 -1.7718968271 1.1142367633 -1.3542899699 0 -5.3069969955 1.6455859513 1.0282222776 0 -5.2552425167 2.5972999376 -2.9849044877 Gaussian 16 5-Sep-2024 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:4.5872,1.4141,-2.4601;3.3355,2.8518,-1.419;5.3941,2.5424,-.7885;-.0675,1.3361,1.0381;.9674,-3.2272,.388;-1.7164,-.2468,.9991;-1.2225,-2.5114,.6142;-3.4532,1.8646,-2.2897;-5.4138,2.1652,-.9711;-2.1479,-1.5231,.8168;.6108,-.9028,.7011;-2.6933,.8234,1.2706;-.3394,.1369,.9125;.2439,-2.2462,.5649;2.0495,-.5496,.618;-3.5145,-1.8743,.8224;-1.6107,-3.8124,.4324;-3.4187,1.3051,.0373;2.4819,.4917,-.2127;-3.8959,-3.1822,.6395;3.0093,-1.2488,1.3636;-2.9247,-4.1771,.4414;3.8338,.8197,-.2829;4.3601,-.9184,1.2852;4.785,.1184,.46;-2.8069,1.4084,-1.2112;-4.7523,1.7027,.0955;4.2797,1.9006,-1.2208;-4.7268,2.2242,-2.1139;-2.1241,1.6448,1.7017;-3.3969,.4833,2.03;-4.2635,-1.1122,.9627;-.7948,-4.5025,.2837;1.7618,1.0452,-.7999;-4.9488,-3.4369,.645;2.6936,-2.0547,2.0142;-3.1925,-5.2141,.2931;5.0844,-1.4686,1.8751;5.8338,.3814,.3987;-1.7719,1.1142,-1.3543;-5.307,1.6456,1.0282;-5.2552,2.5973,-2.9849; oldchk=opt-b3lyp-pople.chk #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 CONF8 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 2665.6256477440 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 -0.0458687194 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172003 0.000000 2.172131 2.175060 0.000000 5.823116 4.462639 5.883866 0.000000 6.538735 6.769594 7.366610 4.724043 0.000000 7.379711 6.400897 7.844397 2.286090 4.056946 0.000000 7.655863 7.326219 8.443145 4.039398 2.314954 2.349564 0.000000 8.054802 6.915176 8.999291 4.776706 7.255197 4.276816 5.705982 0.000000 10.139116 8.787693 10.816030 5.771312 8.464322 4.834304 6.476972 2.381855 0.000000 8.045227 7.362513 8.716993 3.542874 3.576678 1.359506 1.368997 4.778168 5.240857 0.000000 5.583234 5.100628 6.080111 2.363502 2.372305 2.436230 2.440512 5.755014 6.964594 2.829939 0.000000 8.201939 6.906166 8.520563 2.685482 5.530498 1.474201 3.703365 3.786516 3.771902 2.451407 3.771080 0.000000 6.105452 5.129512 6.446127 1.236002 3.646905 1.432100 2.807548 4.789002 5.780255 2.456684 1.424314 2.477913 0.000000 6.435176 6.283586 7.161418 3.626728 1.231719 2.833500 1.490970 6.222172 7.336823 2.511332 1.399212 4.306623 2.477927 0.000000 4.446357 4.168067 4.767021 2.865927 2.897129 3.797250 3.815045 6.675532 8.099163 4.313374 1.483734 4.980429 2.502984 2.478197 0.000000 9.339420 8.618736 10.072933 4.715360 4.701745 2.431603 2.388023 4.865011 4.810550 1.411012 4.239878 2.855251 3.759503 3.785499 5.723149 0.000000 8.607877 8.503199 9.536239 5.408764 2.644039 3.611840 1.369767 6.559955 7.222542 2.382657 3.670536 4.833707 4.176528 2.431047 4.906854 2.744610 0.000000 8.387062 7.080456 8.937440 3.497643 6.316833 2.496290 4.440945 2.393552 2.395218 3.197099 4.642495 1.509801 3.407729 5.128781 5.803301 3.276271 5.441842 0.000000 3.214593 2.784628 3.608009 2.962524 4.060082 4.431676 4.839879 6.436141 8.106662 5.153039 2.506109 5.393736 3.058049 3.620630 1.400446 6.528817 5.974116 5.961627 0.000000 10.133877 9.640570 11.005151 5.935542 4.869991 3.673671 2.756408 5.852070 5.787314 2.416536 5.050737 4.229592 4.872327 4.244938 6.502221 1.374674 2.379521 4.552632 7.409427 0.000000 4.919418 4.966336 4.969068 4.031629 3.005820 4.844519 4.479241 8.050088 9.383787 5.193330 2.512216 6.068113 3.652093 3.046331 1.402164 6.576000 5.364983 7.042797 2.406706 7.207214 0.000000 9.803453 9.594642 10.764084 6.238153 4.006702 4.149427 2.387867 6.651332 6.958106 2.790685 4.825787 5.074018 5.051341 3.712633 6.158948 2.407491 1.363725 5.519203 7.173298 1.404334 6.681127 0.000000 2.379270 2.380929 2.378587 4.151109 5.004330 5.795386 6.121028 7.630226 9.370361 6.517572 3.784581 6.709435 4.394450 4.796422 2.422861 7.904224 7.184024 7.275826 1.392953 8.752972 2.769342 8.436224 0.000000 4.418044 4.751569 4.164914 4.974635 4.200681 6.120218 5.844053 9.031784 10.494258 6.552767 3.794527 7.265262 4.830966 4.384631 2.433132 7.945867 6.689723 8.186043 2.785674 8.585045 1.392819 8.024909 2.399336 0.000000 3.200741 3.619846 2.793806 5.036169 5.076624 6.533951 6.559673 8.858790 10.500167 7.133476 4.304034 7.555020 5.144386 5.120921 2.820300 8.543028 7.507096 8.299858 2.428229 9.288920 2.416355 8.825588 1.395832 1.391583 0.000000 7.498812 6.313171 8.289779 3.545273 6.187976 2.968909 4.605124 1.337568 2.725163 3.625010 4.547472 2.552351 3.494992 5.081078 5.546536 3.925819 5.602570 1.394128 5.459703 5.068004 6.893355 5.826009 6.731106 7.938006 7.879961 0.000000 9.687061 8.308208 10.219311 4.792732 7.556706 3.719357 5.521532 2.720829 1.337585 4.208218 5.993185 2.528566 4.753132 6.385563 7.183984 3.854262 6.356047 1.392779 7.341264 4.989196 8.400089 6.166982 8.639674 9.556194 9.674809 2.361860 0.000000 1.366372 1.354894 1.356639 4.931466 6.312958 6.744896 7.287458 7.806565 9.700413 7.562251 5.001380 7.482676 5.384989 6.055746 3.789242 8.897984 8.370662 7.823271 2.496704 9.804919 4.267505 9.571039 1.498960 3.772702 2.501304 7.103725 9.129554 0.000000 9.355561 8.116513 10.212231 5.694990 8.270472 4.985891 6.492199 1.335034 1.334683 5.411285 6.796525 4.189535 5.724025 7.201910 7.815051 5.185462 7.254947 2.680136 7.653813 6.123809 9.165246 7.124153 8.866216 10.198115 10.076378 2.272970 2.270173 9.056499 0.000000 7.900326 6.403407 7.970581 2.183033 5.917726 2.058667 4.389730 4.212616 4.270449 3.289265 3.869293 1.088337 2.466124 4.694622 4.838267 3.884573 5.626316 2.135803 5.119566 5.250482 5.902510 6.010282 6.333786 6.984900 7.183839 3.001147 3.080632 7.043866 4.654876 0.000000 9.207174 7.926593 9.458562 3.577164 5.959070 2.102295 3.962417 4.535572 3.987944 2.656597 4.443952 1.089676 3.273647 4.780335 5.720434 2.651431 4.918886 2.155679 6.292014 3.952035 6.669582 4.946271 7.599058 7.917694 8.339102 3.421882 2.658308 8.456169 4.687347 1.754066 0.000000 9.819983 8.895583 10.473373 4.858658 5.671528 2.690326 3.365623 4.482833 3.975377 2.160137 4.885859 2.511347 4.118412 4.664877 6.347414 1.077746 3.822299 2.722726 7.032380 2.127156 7.285164 3.384953 8.417294 8.631839 9.145643 3.633263 2.985706 9.318356 4.561909 3.567075 2.106137 0.000000 8.455722 8.604912 9.438297 5.931819 2.177770 4.412657 2.063106 7.364023 8.207757 3.315341 3.886846 5.739568 4.703885 2.499774 4.881316 3.820245 1.078872 6.377556 5.993710 3.389129 5.120902 2.160358 7.076048 6.357797 7.246925 6.420377 7.362132 8.307434 8.152110 6.447219 5.888798 4.897667 0.000000 3.297720 2.474661 3.928766 2.609412 4.504998 4.123582 4.853320 5.485167 7.264526 4.949271 2.715250 4.917711 2.858735 3.872919 2.153250 6.244528 6.040526 5.254141 1.081518 7.207776 3.391080 7.125724 2.147467 3.867142 3.403844 4.601515 6.608089 2.692391 6.724452 4.660264 5.910666 6.638173 6.203760 0.000000 11.140406 10.603722 12.032541 6.838388 5.925505 4.555256 3.839681 6.241450 5.849080 3.396684 6.110190 4.860972 5.838687 5.328081 7.570590 2.128551 3.365896 5.019699 8.448945 1.083308 8.284666 2.164781 9.803799 9.664807 10.364437 5.613410 5.172685 10.822956 6.301529 5.909260 4.437894 2.444395 4.303663 8.198118 0.000000 5.969655 6.022701 6.023331 4.480350 2.645595 4.873115 4.183833 8.465701 9.615107 5.015622 2.718271 6.152620 3.900812 2.852803 2.151671 6.324037 4.911061 7.249626 3.389404 6.825158 1.082778 6.208367 3.852087 2.144681 3.392882 7.256156 8.558080 5.350241 9.508551 6.082323 6.598144 7.099025 4.599517 4.289151 7.886195 0.000000 10.584723 10.516949 11.621635 7.295603 4.611072 5.229833 3.359888 7.539694 7.809378 3.871571 5.763618 6.136452 6.095676 4.548798 7.024410 3.396836 2.118143 6.528144 8.062922 2.177900 7.438557 1.081281 9.279440 8.745252 9.597113 6.802138 7.093264 10.428108 7.967195 7.083099 5.959781 4.292015 2.501108 8.057203 2.523238 6.898623 0.000000 5.229732 5.707478 4.824760 5.925168 4.717336 6.964945 6.515613 10.067042 11.468076 7.309438 4.659460 8.130785 5.737729 5.074573 3.411031 8.672509 7.238639 9.130870 3.869678 9.225383 2.148422 8.575321 3.384755 1.084035 2.147211 8.948389 10.487268 4.645745 11.216362 7.854004 8.704286 9.399062 6.804519 4.951161 10.298134 2.465445 9.221618 0.000000 3.285238 3.955828 2.504545 6.012082 6.058322 7.600075 7.629244 9.781403 11.470295 8.216377 5.387022 8.582922 6.199394 6.178874 3.903288 9.625885 8.544510 9.305528 3.409016 10.364542 3.400918 9.873821 2.157880 2.155731 1.083002 8.849185 10.672509 2.710304 11.010680 8.162285 9.374260 10.222760 8.234278 4.296344 11.441351 4.290097 10.620491 2.482681 0.000000 6.461467 5.395293 7.328758 2.945796 5.420990 2.719231 4.161982 2.065153 3.809859 3.436654 3.737740 2.797076 2.854002 4.363352 4.610990 4.087282 5.243086 2.164440 4.448066 5.190970 5.985876 5.705401 5.714807 6.978547 6.875772 1.085459 3.366096 6.103979 3.246600 3.121621 3.806852 4.066131 5.931698 3.577570 5.899421 6.428824 6.691800 8.006736 7.839425 0.000000 10.493645 9.062960 10.891172 5.248687 7.970060 4.058860 5.842560 3.807015 2.068500 4.479452 6.451513 2.750708 5.192906 6.795059 7.687980 3.955356 6.618705 2.159536 7.971071 5.044828 8.811983 6.318486 9.271252 10.004648 10.222687 3.364779 1.086758 9.850321 3.247163 3.253331 2.450140 2.949297 7.662423 7.326009 5.109529 8.869847 7.215750 10.880958 11.229961 4.296002 0.000000 9.927181 8.736021 10.873586 6.684923 9.166367 6.040277 7.437455 2.065791 2.065739 6.409880 7.761996 5.274465 6.738567 8.142512 8.731719 6.125445 8.126821 3.765117 8.484193 6.956099 10.099736 7.941255 9.647403 11.092750 10.900402 3.248691 3.246838 9.721807 1.084981 5.716220 5.750836 5.506998 8.999219 7.511451 7.048573 10.479345 8.718863 12.126743 11.803635 4.122145 4.124758 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9411,-1.4864,1.7855;3.8854,-2.6153,.2595;5.8368,-1.7583,-.1745;.1731,-.8729,-1.5006;.5013,3.2192,.8368;-1.7021,.286,-.8952;-1.5557,2.2902,.3222;-2.9253,-3.1569,1.3278;-4.8735,-3.2608,-.0386;-2.3213,1.3117,-.2526;.5032,1.1562,-.3344;-2.5087,-.75,-1.5655;-.2792,.1299,-.9371;-.0652,2.2709,.2918;1.982,1.0394,-.3671;-3.725,1.4094,-.1478;-2.1362,3.3458,.9742;-3.0897,-1.7703,-.6163;2.6126,-.1505,.0172;-4.2998,2.472,.5081;2.7826,2.1144,-.7788;-3.4903,3.4658,1.0819;4.0012,-.2536,-.0194;4.1708,2.0058,-.8087;4.7931,.8208,-.428;-2.411,-2.2309,.5111;-4.3446,-2.3309,-.8416;4.6565,-1.5176,.4495;-4.1326,-3.629,1.0088;-1.8376,-1.2449,-2.2649;-3.2924,-.2714,-2.1522;-4.3496,.643,-.5768;-1.4339,4.0542,1.3851;2.0178,-.9938,.341;-5.3789,2.5333,.5818;2.3128,3.0413,-1.0831;-3.9118,4.3128,1.6055;4.7701,2.8477,-1.1361;5.872,.7304,-.4532;-1.4301,-1.8456,.7712;-4.9448,-2.0212,-1.693;-4.5536,-4.3822,1.6665; 0.2399365 0.1026525 0.0784242 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= 1.07D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.64D-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 -1439.42981250915 -1439.42981250919 -0.000000000036 -1439.42981251 2 1.433919592398e+03 -8.699130649501e+03 3.160200621277e+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 3.1667 391.52 0.2122 0.000 102 103 0.70337 -1439.31343765 2 Singlet-A 3.9496 313.92 0.0004 0.000 102 104 0.70531 3 Singlet-A 4.0195 308.46 0.0281 0.000 101 103 0.38472 102 105 0.58255 4 Singlet-A 4.2803 289.66 0.1405 0.000 101 103 0.51679 102 105 -0.35972 102 106 -0.16427 102 107 0.19843 5 Singlet-A 4.3306 286.30 0.0141 0.000 100 103 0.38244 101 103 -0.17398 102 105 0.10962 102 107 0.52277 102 108 0.14292 6 Singlet-A 4.3595 284.40 0.0046 0.000 99 103 -0.17926 99 104 0.67456 7 Singlet-A 4.3775 283.23 0.0211 0.000 98 103 0.11573 101 103 0.12845 102 106 0.67096 8 Singlet-A 4.4155 280.79 0.0065 0.000 97 103 0.19561 98 103 0.47588 100 103 -0.37444 101 103 -0.11106 102 107 0.23431 9 Singlet-A 4.4445 278.96 0.0145 0.000 95 103 0.14585 96 103 0.15435 97 103 0.18454 98 103 0.35396 100 103 0.42380 102 107 -0.31393 10 Singlet-A 4.4812 276.68 0.0005 0.000 99 103 0.66178 99 104 0.17855 99 106 0.14651 PT24713.100S Thu Sep 5 08:16:04 2024 -24.71746 -24.71734 -24.71284 -19.10577 -19.10176 -14.42500 -14.39441 -14.33202 -14.33161 -10.43262 -10.30914 -10.29492 -10.29331 -10.24738 -10.24716 -10.23250 -10.23198 -10.23118 -10.22043 -10.21232 -10.20983 -10.20439 -10.20274 -10.19768 -10.18759 -10.18745 -10.18523 -10.18192 -10.18108 -1.32018 -1.23478 -1.22918 -1.07885 -1.05573 -1.02239 -1.00124 -0.96673 -0.90312 -0.88047 -0.85991 -0.83302 -0.81383 -0.79997 -0.78382 -0.75548 -0.73167 -0.70977 -0.68830 -0.68055 -0.67204 -0.66007 -0.64651 -0.63528 -0.62392 -0.59932 -0.59438 -0.58943 -0.57185 -0.55187 -0.54574 -0.54325 -0.53359 -0.50889 -0.50604 -0.50270 -0.49235 -0.48514 -0.48134 -0.47910 -0.46907 -0.46511 -0.46111 -0.45654 -0.44770 -0.44129 -0.44034 -0.43691 -0.42971 -0.42559 -0.42374 -0.41963 -0.41702 -0.41506 -0.41215 -0.41047 -0.40029 -0.39246 -0.37907 -0.36405 -0.35874 -0.34835 -0.33158 -0.33002 -0.31798 -0.30153 -0.29071 -0.28086 -0.27711 -0.27010 -0.26737 -0.26297 -0.22241 -0.08635 -0.05890 -0.04788 -0.04384 -0.03474 -0.02326 -0.01146 -0.00135 0.01078 0.01422 0.01973 0.02348 0.02859 0.03143 0.03788 0.04133 0.04456 0.04597 0.05082 0.05314 0.05366 0.05969 0.06349 0.06539 0.06758 0.07218 0.07594 0.08160 0.08331 0.08526 0.08762 0.09109 0.10073 0.10222 0.10424 0.10767 0.10909 0.11103 0.11216 0.11458 0.11952 0.12051 0.12410 0.13165 0.13198 0.13392 0.13743 0.14039 0.14191 0.14413 0.14729 0.15017 0.15365 0.15485 0.15689 0.16169 0.16377 0.16402 0.16803 0.17079 0.17303 0.17325 0.17502 0.18055 0.18326 0.18447 0.18807 0.19093 0.19272 0.19627 0.19936 0.20050 0.20243 0.20533 0.20675 0.20924 0.21496 0.21610 0.21728 0.22077 0.22178 0.22412 0.22651 0.22821 0.23072 0.23125 0.23286 0.23464 0.23918 0.24120 0.24411 0.24541 0.24884 0.25237 0.25495 0.25863 0.25956 0.26111 0.26356 0.26680 0.26822 0.26932 0.27283 0.27500 0.27650 0.27858 0.27993 0.28341 0.28619 0.29038 0.29192 0.29557 0.29838 0.30300 0.30400 0.30882 0.31217 0.31505 0.31842 0.32044 0.32334 0.32734 0.33161 0.33649 0.33761 0.34201 0.34492 0.34703 0.34724 0.35188 0.35403 0.36209 0.36231 0.36464 0.37162 0.37384 0.37545 0.37745 0.38217 0.38561 0.39264 0.39530 0.40056 0.40334 0.40582 0.40874 0.41407 0.41895 0.42458 0.43057 0.43425 0.44496 0.44729 0.45674 0.46465 0.47150 0.47591 0.48365 0.49241 0.49498 0.49958 0.50939 0.51083 0.51559 0.52193 0.53358 0.53378 0.54049 0.54187 0.54969 0.55573 0.56380 0.56654 0.57132 0.57605 0.58036 0.59056 0.59425 0.59691 0.60075 0.60330 0.61645 0.62099 0.62539 0.62797 0.63298 0.63524 0.64607 0.64821 0.64892 0.65378 0.66101 0.66132 0.66462 0.67120 0.67480 0.68694 0.68765 0.69672 0.70042 0.70533 0.70652 0.71175 0.71469 0.71726 0.72249 0.72382 0.72851 0.73315 0.73806 0.74546 0.74924 0.75293 0.75599 0.75819 0.76829 0.77224 0.77708 0.78170 0.78801 0.79723 0.80239 0.80921 0.81332 0.82066 0.82432 0.83649 0.84326 0.84928 0.85295 0.85636 0.86447 0.86875 0.87711 0.87947 0.88223 0.88727 0.89754 0.90894 0.91085 0.92215 0.92408 0.93425 0.94193 0.94508 0.94755 0.95220 0.95476 0.95746 0.96071 0.97102 0.97789 0.98397 0.99343 0.99798 1.00321 1.01318 1.02741 1.03889 1.04493 1.04718 1.04941 1.05833 1.06111 1.06492 1.07684 1.08029 1.08638 1.08998 1.09607 1.10476 1.11152 1.11715 1.13146 1.14131 1.14332 1.15212 1.15463 1.15607 1.16628 1.18029 1.19322 1.20580 1.21031 1.22448 1.23236 1.24987 1.26453 1.26822 1.27553 1.29248 1.29937 1.31929 1.33097 1.34283 1.34873 1.35692 1.36413 1.37503 1.38654 1.38773 1.40021 1.40911 1.41282 1.42033 1.43068 1.43764 1.44676 1.46134 1.46864 1.47805 1.48022 1.48642 1.49127 1.49370 1.50010 1.51017 1.51698 1.52324 1.53130 1.53444 1.53823 1.54438 1.54799 1.55561 1.55902 1.56057 1.57357 1.57695 1.58795 1.59021 1.59553 1.59832 1.61009 1.61549 1.61901 1.63599 1.64759 1.65192 1.65899 1.67351 1.68887 1.69439 1.70340 1.71461 1.72135 1.72665 1.73370 1.74215 1.74742 1.75862 1.76379 1.76913 1.77583 1.78625 1.78887 1.79369 1.80489 1.81134 1.82370 1.82421 1.82913 1.83306 1.84320 1.85059 1.86012 1.87644 1.88330 1.89142 1.91058 1.91833 1.92554 1.93170 1.93562 1.94353 1.95452 1.95756 1.96833 1.97012 1.98105 1.99572 2.00328 2.00828 2.01623 2.01896 2.02364 2.03669 2.05755 2.06122 2.06398 2.07288 2.08376 2.09715 2.10929 2.11249 2.12331 2.13239 2.16756 2.16910 2.17294 2.17901 2.18650 2.19683 2.21638 2.22590 2.23593 2.23979 2.26666 2.28773 2.29787 2.31227 2.32112 2.33477 2.35339 2.36900 2.37382 2.39934 2.40628 2.41474 2.41772 2.42325 2.44810 2.45002 2.45782 2.47317 2.49232 2.50113 2.51988 2.52978 2.54901 2.57732 2.60057 2.61553 2.62692 2.63904 2.65729 2.67160 2.68206 2.69102 2.69662 2.70172 2.70753 2.71742 2.72523 2.73789 2.74413 2.74698 2.75534 2.75969 2.76950 2.77132 2.78960 2.79691 2.80035 2.80897 2.81201 2.82054 2.82355 2.82684 2.83758 2.84391 2.84911 2.85406 2.86577 2.86978 2.88125 2.88351 2.88695 2.89161 2.90359 2.91111 2.92181 2.92256 2.93387 2.94227 2.94528 2.95656 2.95999 2.96647 2.97756 2.98540 2.98974 3.00898 3.01132 3.03569 3.04414 3.05196 3.06948 3.10522 3.11258 3.20396 3.21791 3.24280 3.25681 3.29020 3.29033 3.32199 3.34916 3.35240 3.36234 3.38204 3.39288 3.40968 3.42360 3.44858 3.48361 3.49439 3.50560 3.52829 3.56223 3.57686 3.58078 3.59800 3.61059 3.62257 3.64443 3.66374 3.67379 3.69035 3.71633 3.73249 3.74804 3.75483 3.76135 3.76913 3.77758 3.78098 3.78599 3.79644 3.82468 3.87138 3.87422 3.91134 3.91362 3.92200 3.93015 3.94113 3.95557 3.96743 3.99307 4.02251 4.02815 4.04202 4.10446 4.11719 4.15828 4.16150 4.16864 4.17158 4.19901 4.27682 4.29006 4.37851 4.41569 4.42989 4.48695 4.70317 4.84987 4.89346 4.90447 4.91326 4.92808 4.95325 5.07845 5.11502 5.13645 5.26698 5.27190 5.30410 5.34941 5.79864 5.83189 6.32673 6.35037 6.36716 6.38792 6.39742 6.41493 6.46749 6.72207 6.73113 23.50577 23.62995 23.69111 23.75813 23.80511 23.87384 23.91497 23.93742 23.94266 23.94926 23.95171 23.96940 23.99135 24.03996 24.08212 24.08604 24.09996 24.10829 24.16239 24.18413 35.54874 35.60827 35.61898 35.64359 50.05363 50.07654 66.75541 66.76855 66.81704 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 -0.099468 -0.134004 -0.139068 -0.372463 -0.412800 0.286277 0.101937 -0.162611 -0.155127 -0.244668 0.910239 -1.089313 -0.891788 -0.670473 1.542441 0.102985 0.377733 1.092628 -0.645683 -0.351600 -0.247587 -0.386843 -0.443739 -0.390450 -0.458103 -0.175355 -0.403283 0.935303 0.010268 0.254452 0.224959 0.201153 0.216922 0.185719 0.192397 0.163962 0.187147 0.163877 0.171775 0.201439 0.173714 0.177098 -0.00000 -13.0585 7.7072 -2.1898 15.3206 -146.7821 -171.7901 -168.4392 -17.5432 -1.0276 1.4960 15.5550 -9.4530 -6.1021 -17.5432 -1.0276 1.4960 -62.5124 42.0541 -2.0026 -25.8329 193.7451 -35.5087 -14.6994 0.0779 6.0556 -37.7980 -11084.7509 -4625.4436 -903.4487 -493.6838 -96.2998 -499.8873 25.2857 105.0571 30.7346 -2633.0667 -1975.5054 -910.3212 41.9998 -173.1267 -53.6530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Triflumezopyrim CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4298125 RMSD=2.633e-10 PG=C01 [X(C20H13F3N4O2)] 0 4.587186021 1.4140590419 -2.4600622217 0 3.3355257727 2.8518308272 -1.4190259793 0 5.3940681881 2.5423700325 -0.7885330729 0 -0.0674538804 1.3360622329 1.0380693958 0 0.9674176042 -3.2271621434 0.3879900434 0 -1.7164245127 -0.2468426089 0.9991342674 0 -1.2224558671 -2.5114087736 0.6141870809 0 -3.4532031379 1.864573483 -2.2897370092 0 -5.4138404331 2.1651607867 -0.9711075565 0 -2.1478625964 -1.5231145047 0.8167964851 0 0.6108331692 -0.9028101407 0.7011465332 0 -2.6932645503 0.8233684464 1.2706121356 0 -0.3394241776 0.1369134952 0.912467763 0 0.2439002643 -2.2461570771 0.5648646443 0 2.0495019144 -0.5495608029 0.6179968724 0 -3.5144706782 -1.8742646513 0.8224436269 0 -1.6106608171 -3.8123800124 0.4324397138 0 -3.4187089956 1.3050833163 0.0372511175 0 2.4818742471 0.4916848074 -0.2127319093 0 -3.895867094 -3.1822395858 0.6395033071 0 3.009315129 -1.2488134243 1.3635625695 0 -2.9246831673 -4.1770864425 0.4414220248 0 3.8338443942 0.819668874 -0.2828846633 0 4.3601062858 -0.9184052128 1.2852231088 0 4.7849952799 0.1184355926 0.460036264 0 -2.8068978386 1.4083749546 -1.2111919391 0 -4.7522528549 1.7027070094 0.0954630138 0 4.2797484261 1.9005737567 -1.2208055499 0 -4.7267993863 2.2242027326 -2.1138532779 0 -2.1241341544 1.644799596 1.7016800439 0 -3.3968548031 0.4832808268 2.0300163602 0 -4.2635271134 -1.1121711031 0.9626708618 0 -0.7948009131 -4.5024627495 0.2836995263 0 1.7617884322 1.0451680246 -0.7999409828 0 -4.9487915686 -3.4369460543 0.6450199075 0 2.6936348002 -2.0546702895 2.0142156636 0 -3.1925071639 -5.2141215908 0.2931107327 0 5.0843533893 -1.4685623642 1.8750755836 0 5.8338025674 0.3813615935 0.3986568801 0 -1.7718968271 1.1142367633 -1.3542899699 0 -5.3069969955 1.6455859513 1.0282222776 0 -5.2552425167 2.5972999376 -2.9849044877 Gaussian 16 5-Sep-2024 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 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5872,1.4141,-2.4601;3.3355,2.8518,-1.419;5.3941,2.5424,-.7885;-.0675,1.3361,1.0381;.9674,-3.2272,.388;-1.7164,-.2468,.9991;-1.2225,-2.5114,.6142;-3.4532,1.8646,-2.2897;-5.4138,2.1652,-.9711;-2.1479,-1.5231,.8168;.6108,-.9028,.7011;-2.6933,.8234,1.2706;-.3394,.1369,.9125;.2439,-2.2462,.5649;2.0495,-.5496,.618;-3.5145,-1.8743,.8224;-1.6107,-3.8124,.4324;-3.4187,1.3051,.0373;2.4819,.4917,-.2127;-3.8959,-3.1822,.6395;3.0093,-1.2488,1.3636;-2.9247,-4.1771,.4414;3.8338,.8197,-.2829;4.3601,-.9184,1.2852;4.785,.1184,.46;-2.8069,1.4084,-1.2112;-4.7523,1.7027,.0955;4.2797,1.9006,-1.2208;-4.7268,2.2242,-2.1139;-2.1241,1.6448,1.7017;-3.3969,.4833,2.03;-4.2635,-1.1122,.9627;-.7948,-4.5025,.2837;1.7618,1.0452,-.7999;-4.9488,-3.4369,.645;2.6936,-2.0547,2.0142;-3.1925,-5.2141,.2931;5.0844,-1.4686,1.8751;5.8338,.3814,.3987;-1.7719,1.1142,-1.3543;-5.307,1.6456,1.0282;-5.2552,2.5973,-2.9849; oldchk=opt-b3lyp-pople.chk #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 CONF8 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 2665.6256477440 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 -0.0458687194 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172003 0.000000 2.172131 2.175060 0.000000 5.823116 4.462639 5.883866 0.000000 6.538735 6.769594 7.366610 4.724043 0.000000 7.379711 6.400897 7.844397 2.286090 4.056946 0.000000 7.655863 7.326219 8.443145 4.039398 2.314954 2.349564 0.000000 8.054802 6.915176 8.999291 4.776706 7.255197 4.276816 5.705982 0.000000 10.139116 8.787693 10.816030 5.771312 8.464322 4.834304 6.476972 2.381855 0.000000 8.045227 7.362513 8.716993 3.542874 3.576678 1.359506 1.368997 4.778168 5.240857 0.000000 5.583234 5.100628 6.080111 2.363502 2.372305 2.436230 2.440512 5.755014 6.964594 2.829939 0.000000 8.201939 6.906166 8.520563 2.685482 5.530498 1.474201 3.703365 3.786516 3.771902 2.451407 3.771080 0.000000 6.105452 5.129512 6.446127 1.236002 3.646905 1.432100 2.807548 4.789002 5.780255 2.456684 1.424314 2.477913 0.000000 6.435176 6.283586 7.161418 3.626728 1.231719 2.833500 1.490970 6.222172 7.336823 2.511332 1.399212 4.306623 2.477927 0.000000 4.446357 4.168067 4.767021 2.865927 2.897129 3.797250 3.815045 6.675532 8.099163 4.313374 1.483734 4.980429 2.502984 2.478197 0.000000 9.339420 8.618736 10.072933 4.715360 4.701745 2.431603 2.388023 4.865011 4.810550 1.411012 4.239878 2.855251 3.759503 3.785499 5.723149 0.000000 8.607877 8.503199 9.536239 5.408764 2.644039 3.611840 1.369767 6.559955 7.222542 2.382657 3.670536 4.833707 4.176528 2.431047 4.906854 2.744610 0.000000 8.387062 7.080456 8.937440 3.497643 6.316833 2.496290 4.440945 2.393552 2.395218 3.197099 4.642495 1.509801 3.407729 5.128781 5.803301 3.276271 5.441842 0.000000 3.214593 2.784628 3.608009 2.962524 4.060082 4.431676 4.839879 6.436141 8.106662 5.153039 2.506109 5.393736 3.058049 3.620630 1.400446 6.528817 5.974116 5.961627 0.000000 10.133877 9.640570 11.005151 5.935542 4.869991 3.673671 2.756408 5.852070 5.787314 2.416536 5.050737 4.229592 4.872327 4.244938 6.502221 1.374674 2.379521 4.552632 7.409427 0.000000 4.919418 4.966336 4.969068 4.031629 3.005820 4.844519 4.479241 8.050088 9.383787 5.193330 2.512216 6.068113 3.652093 3.046331 1.402164 6.576000 5.364983 7.042797 2.406706 7.207214 0.000000 9.803453 9.594642 10.764084 6.238153 4.006702 4.149427 2.387867 6.651332 6.958106 2.790685 4.825787 5.074018 5.051341 3.712633 6.158948 2.407491 1.363725 5.519203 7.173298 1.404334 6.681127 0.000000 2.379270 2.380929 2.378587 4.151109 5.004330 5.795386 6.121028 7.630226 9.370361 6.517572 3.784581 6.709435 4.394450 4.796422 2.422861 7.904224 7.184024 7.275826 1.392953 8.752972 2.769342 8.436224 0.000000 4.418044 4.751569 4.164914 4.974635 4.200681 6.120218 5.844053 9.031784 10.494258 6.552767 3.794527 7.265262 4.830966 4.384631 2.433132 7.945867 6.689723 8.186043 2.785674 8.585045 1.392819 8.024909 2.399336 0.000000 3.200741 3.619846 2.793806 5.036169 5.076624 6.533951 6.559673 8.858790 10.500167 7.133476 4.304034 7.555020 5.144386 5.120921 2.820300 8.543028 7.507096 8.299858 2.428229 9.288920 2.416355 8.825588 1.395832 1.391583 0.000000 7.498812 6.313171 8.289779 3.545273 6.187976 2.968909 4.605124 1.337568 2.725163 3.625010 4.547472 2.552351 3.494992 5.081078 5.546536 3.925819 5.602570 1.394128 5.459703 5.068004 6.893355 5.826009 6.731106 7.938006 7.879961 0.000000 9.687061 8.308208 10.219311 4.792732 7.556706 3.719357 5.521532 2.720829 1.337585 4.208218 5.993185 2.528566 4.753132 6.385563 7.183984 3.854262 6.356047 1.392779 7.341264 4.989196 8.400089 6.166982 8.639674 9.556194 9.674809 2.361860 0.000000 1.366372 1.354894 1.356639 4.931466 6.312958 6.744896 7.287458 7.806565 9.700413 7.562251 5.001380 7.482676 5.384989 6.055746 3.789242 8.897984 8.370662 7.823271 2.496704 9.804919 4.267505 9.571039 1.498960 3.772702 2.501304 7.103725 9.129554 0.000000 9.355561 8.116513 10.212231 5.694990 8.270472 4.985891 6.492199 1.335034 1.334683 5.411285 6.796525 4.189535 5.724025 7.201910 7.815051 5.185462 7.254947 2.680136 7.653813 6.123809 9.165246 7.124153 8.866216 10.198115 10.076378 2.272970 2.270173 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6.738567 8.142512 8.731719 6.125445 8.126821 3.765117 8.484193 6.956099 10.099736 7.941255 9.647403 11.092750 10.900402 3.248691 3.246838 9.721807 1.084981 5.716220 5.750836 5.506998 8.999219 7.511451 7.048573 10.479345 8.718863 12.126743 11.803635 4.122145 4.124758 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9411,-1.4864,1.7855;3.8854,-2.6153,.2595;5.8368,-1.7583,-.1745;.1731,-.8729,-1.5006;.5013,3.2192,.8368;-1.7021,.286,-.8952;-1.5557,2.2902,.3222;-2.9253,-3.1569,1.3278;-4.8735,-3.2608,-.0386;-2.3213,1.3117,-.2526;.5032,1.1562,-.3344;-2.5087,-.75,-1.5655;-.2792,.1299,-.9371;-.0652,2.2709,.2918;1.982,1.0394,-.3671;-3.725,1.4094,-.1478;-2.1362,3.3458,.9742;-3.0897,-1.7703,-.6163;2.6126,-.1505,.0172;-4.2998,2.472,.5081;2.7826,2.1144,-.7788;-3.4903,3.4658,1.0819;4.0012,-.2536,-.0194;4.1708,2.0058,-.8087;4.7931,.8208,-.428;-2.411,-2.2309,.5111;-4.3446,-2.3309,-.8416;4.6565,-1.5176,.4495;-4.1326,-3.629,1.0088;-1.8376,-1.2449,-2.2649;-3.2924,-.2714,-2.1522;-4.3496,.643,-.5768;-1.4339,4.0542,1.3851;2.0178,-.9938,.341;-5.3789,2.5333,.5818;2.3128,3.0413,-1.0831;-3.9118,4.3128,1.6055;4.7701,2.8477,-1.1361;5.872,.7304,-.4532;-1.4301,-1.8456,.7712;-4.9448,-2.0212,-1.693;-4.5536,-4.3822,1.6665; 0.2399365 0.1026525 0.0784242 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= 1.04D-06 NBF= 1248 NBsUse= 1243 1.00D-06 EigRej= 6.67D-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= 1369 1365 1365 1369 1369 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.43374597259 -1439.52760703637 -0.093861063779 -1439.52755715918 0.000049877189 -1439.52821823855 -0.000661079362 -1439.52828700768 -0.000068769138 -1439.52829357279 -0.000006565109 -1439.52829485383 -0.000001281031 -1439.52829488358 -0.000000029755 -1439.52829489638 -0.000000012796 -1439.52829489674 -0.000000000364 -1439.52829489662 0.000000000118 -1439.52829489697 -0.000000000346 -1439.52829490 12 1.433411648892e+03 -8.699339618283e+03 3.160819051177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320552716 LenY= 11318529210 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.95072 1.96023 1.96646 1.96825 1.97902 1.98012 1.99011 1.99943 2.00546 2.01295 2.02287 2.02683 2.03745 2.04628 2.05451 2.05843 2.06327 2.07434 2.08478 2.09197 2.09807 2.10140 2.11646 2.11727 2.12821 2.13429 2.14011 2.14968 2.15492 2.16141 2.16580 2.17781 2.18855 2.19301 2.20789 2.21502 2.21801 2.23073 2.23546 2.24475 2.24733 2.25981 2.27528 2.30035 2.30727 2.31913 2.32631 2.33274 2.34567 2.35268 2.36614 2.38050 2.38617 2.39442 2.40118 2.40460 2.41994 2.42688 2.43642 2.45685 2.46678 2.47648 2.48101 2.48595 2.49214 2.50608 2.51530 2.52920 2.53798 2.54591 2.55116 2.56426 2.56606 2.57415 2.58487 2.59676 2.60818 2.62230 2.62597 2.63232 2.63571 2.65757 2.66012 2.67259 2.68754 2.69871 2.70281 2.71174 2.73062 2.73876 2.74494 2.75488 2.76230 2.76709 2.77626 2.78799 2.79085 2.79719 2.81277 2.81485 2.82345 2.82765 2.83512 2.83818 2.84894 2.85416 2.85832 2.86354 2.86712 2.87408 2.87920 2.88155 2.88727 2.89265 2.89699 2.90083 2.90695 2.90932 2.91895 2.92571 2.92822 2.93186 2.93464 2.94391 2.94723 2.95539 2.96919 2.97340 2.97829 2.98424 2.98558 2.99722 2.99925 3.00495 3.01444 3.01772 3.02220 3.04297 3.04713 3.05561 3.06165 3.06346 3.07453 3.08454 3.08969 3.09808 3.10871 3.12221 3.12855 3.13590 3.13919 3.14709 3.15082 3.15705 3.16111 3.17036 3.18046 3.18708 3.19827 3.20913 3.21648 3.21892 3.22912 3.23284 3.24051 3.24601 3.25255 3.25590 3.27419 3.28429 3.28824 3.29404 3.29854 3.30228 3.30413 3.30850 3.31145 3.32154 3.32684 3.33179 3.34364 3.35207 3.35393 3.36102 3.36445 3.37079 3.37485 3.38873 3.39188 3.40189 3.40445 3.41144 3.42849 3.43125 3.43723 3.44725 3.45634 3.46689 3.47148 3.47585 3.48098 3.50030 3.50242 3.51338 3.52341 3.52908 3.53262 3.54054 3.54673 3.55802 3.56410 3.57281 3.57798 3.57889 3.59178 3.59664 3.60048 3.60375 3.61347 3.62011 3.63545 3.64025 3.64624 3.65455 3.66908 3.67400 3.68104 3.68939 3.69625 3.70939 3.71253 3.71583 3.72176 3.73069 3.74370 3.75329 3.76613 3.77101 3.77921 3.78344 3.79189 3.80207 3.80910 3.82427 3.83277 3.83544 3.86372 3.86472 3.88987 3.90000 3.90819 3.91877 3.92901 3.94017 3.94469 3.95302 3.96033 3.97386 3.98238 3.99739 4.01376 4.01748 4.03632 4.05241 4.05676 4.06299 4.07055 4.08292 4.09254 4.10115 4.11345 4.12535 4.13167 4.14241 4.15673 4.16242 4.17408 4.17615 4.19245 4.19515 4.19962 4.20708 4.20954 4.21782 4.23542 4.24457 4.24664 4.25608 4.26409 4.27322 4.27982 4.28681 4.29965 4.30660 4.31413 4.32927 4.34135 4.35098 4.36080 4.36534 4.37146 4.38112 4.38831 4.39422 4.40070 4.41193 4.41599 4.42565 4.43125 4.43599 4.44185 4.45088 4.46236 4.47017 4.48132 4.49069 4.50133 4.50767 4.51304 4.51860 4.52762 4.54481 4.54854 4.56351 4.56778 4.58603 4.59957 4.60790 4.62515 4.63836 4.64669 4.64998 4.65697 4.65995 4.66982 4.67528 4.68391 4.68874 4.69409 4.69613 4.70801 4.71236 4.71853 4.73144 4.73736 4.74574 4.75816 4.76614 4.76940 4.77801 4.79026 4.80206 4.80997 4.81045 4.81855 4.83611 4.84583 4.86641 4.89302 4.90109 4.90448 4.91913 4.92138 4.92598 4.93133 4.95508 4.97129 4.98691 4.99429 5.00383 5.03584 5.05010 5.09022 5.11946 5.12138 5.13773 5.15052 5.16448 5.16507 5.17934 5.18815 5.19548 5.21087 5.24447 5.24812 5.27299 5.31292 5.32164 5.37320 5.38171 5.40261 5.41023 5.45440 5.47585 5.50492 5.51386 5.52724 5.55068 5.57130 5.62313 5.63823 5.64463 5.65650 5.67703 5.72792 5.76621 5.78126 5.80358 5.82078 5.86241 5.88489 5.89738 5.90990 5.92689 5.94710 5.95600 5.96274 5.97583 6.00744 6.03514 6.05141 6.08425 6.08933 6.18563 6.22222 6.25901 6.27952 6.31047 6.33879 6.40786 6.48285 6.49015 6.49123 6.52220 6.53219 6.53374 6.58057 6.59037 6.59288 6.59466 6.60436 6.61386 6.62698 6.63769 6.67279 6.67834 6.72741 6.73722 6.73900 6.75897 6.78116 6.83106 6.83805 6.84925 6.89809 6.90141 6.92030 6.93714 7.03399 7.04321 7.05810 7.07287 7.09612 7.10335 7.10441 7.11696 7.14416 7.16634 7.16938 7.18439 7.19392 7.20898 7.22241 7.25016 7.26093 7.27910 7.28188 7.28701 7.29167 7.30907 7.32235 7.33163 7.34102 7.34206 7.35212 7.35370 7.36090 7.36248 7.37221 7.37911 7.38493 7.40938 7.41495 7.42979 7.43792 7.44046 7.45577 7.46001 7.47147 7.47364 7.48172 7.48683 7.50325 7.51561 7.52871 7.53709 7.55602 7.57048 7.59489 7.61726 7.63429 7.64084 7.65831 7.66617 7.67670 7.68759 7.69510 7.70350 7.75102 7.75420 7.77264 7.77762 7.80848 7.83089 7.85494 7.88013 7.91882 7.92802 7.93718 7.95217 7.96116 7.96586 7.97937 7.98545 8.01015 8.03029 8.04594 8.06522 8.08537 8.10319 8.12718 8.15880 8.16649 8.17640 8.20015 8.24130 8.27717 8.29885 8.31234 8.31889 8.32353 8.34755 8.38365 8.41059 8.45519 8.48133 8.49508 8.50845 8.53674 8.61493 8.65649 8.86867 8.89086 8.98700 9.09633 9.12987 9.39676 10.36616 10.39186 10.46538 10.48522 10.51648 10.53546 10.56203 10.64872 10.66386 10.69748 10.84198 10.95440 10.99828 11.08217 11.16930 11.25399 11.41278 11.52637 11.60032 11.66245 14.42899 14.48328 14.51886 14.54367 14.67368 14.68694 14.83999 14.88178 15.09432 15.13619 19.29091 19.30048 19.31934 19.35355 19.35526 19.35931 19.37351 19.37711 19.40169 19.45686 19.45827 19.46269 19.61911 19.84371 19.85961 24.07904 24.29360 24.42049 24.45162 24.56204 24.75178 24.88613 24.96772 25.01591 25.07327 25.17388 25.19175 25.19950 25.36591 25.41912 25.47150 25.54129 25.54736 25.75175 25.79489 36.13182 36.21812 36.27139 36.34054 50.45985 50.48509 66.96192 67.03744 67.05550 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 -0.469574 -0.523738 -0.523962 -0.866223 -0.897731 -0.557035 -1.000511 -0.980826 -0.966108 0.592849 0.757066 -0.573626 0.261817 0.308113 1.012338 0.115982 0.344210 0.801134 -0.769228 -0.038647 -0.277386 -0.234903 0.369327 -0.344473 -0.512827 0.238358 0.015673 1.654673 0.659378 0.225161 0.205236 0.202144 0.214220 0.161950 0.170774 0.155580 0.171891 0.153447 0.156615 0.234668 0.182876 0.171319 -0.00000 -12.8993 7.5133 -2.1312 15.0792 -146.2824 -171.0946 -167.6134 -17.5326 -0.8766 1.4101 15.3811 -9.4311 -5.9499 -17.5326 -0.8766 1.4101 -60.4331 38.8562 -1.3378 -25.5985 188.5408 -34.6182 -13.3570 -0.4802 6.0252 -36.7378 -11031.6305 -4613.3124 -899.5280 -495.5649 -90.7051 -495.8464 22.9453 106.7313 29.3482 -2620.9128 -1965.8093 -907.4452 43.1747 -169.7389 -54.6545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-05T00:00:00.000 0 Single Point Triflumezopyrim CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.5282949 RMSD=3.992e-09 Dipole=-4.5323126,-3.1864254,2.1215389 Quadrupole=6.685688,-1.6120342,-5.0736539,14.4210205,-5.1613714,0.2537833 PG=C01 [X(C20H13F3N4O2)] 0 4.587186021 1.4140590419 -2.4600622217 0 3.3355257727 2.8518308272 -1.4190259793 0 5.3940681881 2.5423700325 -0.7885330729 0 -0.0674538804 1.3360622329 1.0380693958 0 0.9674176042 -3.2271621434 0.3879900434 0 -1.7164245127 -0.2468426089 0.9991342674 0 -1.2224558671 -2.5114087736 0.6141870809 0 -3.4532031379 1.864573483 -2.2897370092 0 -5.4138404331 2.1651607867 -0.9711075565 0 -2.1478625964 -1.5231145047 0.8167964851 0 0.6108331692 -0.9028101407 0.7011465332 0 -2.6932645503 0.8233684464 1.2706121356 0 -0.3394241776 0.1369134952 0.912467763 0 0.2439002643 -2.2461570771 0.5648646443 0 2.0495019144 -0.5495608029 0.6179968724 0 -3.5144706782 -1.8742646513 0.8224436269 0 -1.6106608171 -3.8123800124 0.4324397138 0 -3.4187089956 1.3050833163 0.0372511175 0 2.4818742471 0.4916848074 -0.2127319093 0 -3.895867094 -3.1822395858 0.6395033071 0 3.009315129 -1.2488134243 1.3635625695 0 -2.9246831673 -4.1770864425 0.4414220248 0 3.8338443942 0.819668874 -0.2828846633 0 4.3601062858 -0.9184052128 1.2852231088 0 4.7849952799 0.1184355926 0.460036264 0 -2.8068978386 1.4083749546 -1.2111919391 0 -4.7522528549 1.7027070094 0.0954630138 0 4.2797484261 1.9005737567 -1.2208055499 0 -4.7267993863 2.2242027326 -2.1138532779 0 -2.1241341544 1.644799596 1.7016800439 0 -3.3968548031 0.4832808268 2.0300163602 0 -4.2635271134 -1.1121711031 0.9626708618 0 -0.7948009131 -4.5024627495 0.2836995263 0 1.7617884322 1.0451680246 -0.7999409828 0 -4.9487915686 -3.4369460543 0.6450199075 0 2.6936348002 -2.0546702895 2.0142156636 0 -3.1925071639 -5.2141215908 0.2931107327 0 5.0843533893 -1.4685623642 1.8750755836 0 5.8338025674 0.3813615935 0.3986568801 0 -1.7718968271 1.1142367633 -1.3542899699 0 -5.3069969955 1.6455859513 1.0282222776 0 -5.2552425167 2.5972999376 -2.9849044877