Gaussian 16 GINC-FUENTE ALCAMI Optimization Triflumezopyrim CONF4 water 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=Water) opt freq 385.2348095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3671,1.5604,-1.9144;3.3756,2.3594,-2.0255;4.6853,2.9538,-.4286;.0112,1.3291,1.3082;.8626,-3.114,.082;-1.6849,-.1693,1.1137;-1.2655,-2.4012,.5558;-3.4392,1.4579,-2.351;-5.3375,2.0386,-1.0666;-2.143,-1.4194,.8804;.5825,-.8599,.6985;-2.6493,.9125,1.291;-.3161,.173,1.0524;.1747,-2.1594,.423;2.0207,-.5414,.6052;-3.5057,-1.7442,.9698;-1.6892,-3.6746,.3251;-3.3701,1.2488,.0175;2.4683,.4776,-.236;-3.9262,-3.0254,.74;2.9597,-1.2503,1.3501;-2.9987,-4.0172,.4074;3.8196,.7775,-.3223;4.3119,-.9536,1.2572;4.7503,.0616,.425;-2.7907,1.1393,-1.2375;-4.676,1.713,.0364;4.3034,1.9063,-1.1764;-4.681,1.8925,-2.2068;-2.0951,1.7771,1.6454;-3.3523,.6631,2.0855;-4.2309,-.9924,1.2329;-.9168,-4.3828,.0766;1.747,1.0222,-.8301;-4.9777,-3.2622,.8216;2.6341,-2.0352,2.0206;-3.2973,-5.0369,.2191;5.0273,-1.514,1.8439;5.8074,.2876,.3692;-1.776,.7768,-1.3637;-5.2072,1.8177,.9766;-5.2139,2.1524,-3.1131; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476337/Gau-3884245.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476337/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Triflumezopyrim CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.34 1.3368 1.3425 1.2284 1.225 1.3517 1.46 1.4123 1.3562 1.4665 1.3618 1.3274 1.3236 1.3267 1.3238 1.4038 1.4141 1.3896 1.476 1.5015 1.0865 1.0898 1.3951 1.3925 1.3678 1.0772 1.3561 1.077 1.3867 1.386 1.3869 1.0816 1.3981 1.0809 1.3875 1.0824 1.0791 1.3918 1.496 1.384 1.0817 1.0824 1.0849 1.0849 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 118.8399 123.0302 117.77 122.5332 121.0808 116.3843 116.4756 116.2158 119.4459 122.1404 118.4128 123.1111 118.5135 118.3731 112.3381 106.9965 110.1843 110.076 111.0969 105.8669 118.5051 124.767 116.7278 116.6315 128.2538 115.114 120.5504 120.888 118.5614 120.296 120.5012 119.1976 121.7642 115.5246 122.7111 123.3213 121.0496 115.6239 120.5325 119.0188 120.444 120.0327 119.4454 120.5216 120.8286 119.8466 119.3204 118.4125 119.698 121.8894 120.4581 120.9166 118.5848 120.3861 119.8352 119.7772 119.2319 121.1951 119.5725 122.4193 116.0786 121.5 122.7273 116.9116 120.3594 106.7776 106.403 112.1074 106.6651 113.199 111.2674 126.5378 116.6979 116.7641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 172.1559 -8.2074 -0.7966 178.84 -69.3882 169.7036 55.0606 103.936 -16.9722 -131.6153 -178.4346 1.4368 8.542 -171.5866 -1.0474 179.3024 179.4337 -0.2166 -177.6367 2.0877 1.9034 -178.3722 0.0692 -179.8481 -179.4781 0.6047 0.0765 179.5611 -0.0844 -179.928 0.2082 -179.3295 -0.0555 179.7881 -179.2861 -0.1259 0.3542 179.5144 179.627 -0.2354 -0.929 179.2086 178.2944 -1.3919 -1.1503 179.1634 -56.1627 123.9764 123.3079 -56.5529 -32.3091 148.5585 86.8114 -92.321 -156.2519 24.6157 179.9339 -0.8519 -0.2021 179.0121 179.7249 -1.0477 -0.1386 179.0887 -0.3424 179.4358 -179.5134 0.2647 -0.0499 -179.9277 179.8613 -0.0165 -179.115 1.4278 0.0606 -179.3965 178.9851 -1.4927 -0.2109 179.3113 0.3001 -177.3542 -178.9029 3.4429 0.1883 -179.9367 -179.5875 0.2875 0.3858 179.945 -178.8455 0.7137 -0.0538 -179.8066 177.6544 -2.0984 -134.6412 -13.773 106.3343 47.6615 168.5297 -71.363 -0.2863 179.4706 -179.8457 -0.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2690.9317657827 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= 1.60D-06 NBF= 716 NBsUse= 711 1.00D-06 EigRej= 9.61D-07 NBFU= 711 Berny optimization. local minimum Step number 17 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00475 0.00624 0.01072 0.01226 0.01447 0.01495 0.01636 0.01678 0.01729 0.01847 0.01892 0.01912 0.02180 0.02189 0.02213 0.02218 0.02224 0.02235 0.02261 0.02277 0.02282 0.02301 0.02304 0.02375 0.02388 0.02394 0.02435 0.02499 0.02570 0.02609 0.02691 0.02811 0.03660 0.04846 0.05843 0.06549 0.10285 0.10413 0.10620 0.13596 0.15364 0.15919 0.15949 0.15999 0.16000 0.16001 0.16003 0.16013 0.16016 0.16060 0.16208 0.21779 0.21990 0.22137 0.22716 0.23007 0.23162 0.23306 0.23462 0.23818 0.24186 0.24252 0.24655 0.24853 0.24919 0.24985 0.24997 0.25050 0.25066 0.25175 0.25615 0.26665 0.28401 0.31143 0.33000 0.34885 0.35194 0.35218 0.35387 0.35476 0.35507 0.35639 0.35719 0.35751 0.35813 0.35891 0.35905 0.36109 0.36178 0.36448 0.37531 0.37794 0.42329 0.42572 0.42815 0.43481 0.44344 0.45226 0.46049 0.46374 0.47046 0.47211 0.47308 0.48145 0.48331 0.48939 0.50525 0.51175 0.52162 0.52752 0.56089 0.56221 0.56893 0.57899 0.60595 0.61135 0.65493 0.90454 0.92654 -9.57985452e-10 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 2.56923 2.55693 2.57975 2.34632 2.33819 2.57410 2.78615 2.69215 2.58917 2.80260 2.59166 2.53190 2.52371 2.52984 2.52444 2.66310 2.68759 2.63964 2.80420 2.85199 2.05513 2.05772 2.64710 2.64661 2.59785 2.03653 2.57572 2.03731 2.63046 2.63031 2.63062 2.04354 2.65366 2.04625 2.63453 2.04671 2.04260 2.64035 2.83227 2.62834 2.04765 2.04716 2.04951 2.05163 2.04850 2.08526 2.14823 2.04722 2.13934 2.10892 2.03481 2.02904 2.02576 2.07526 2.14011 2.06782 2.14089 2.07196 2.07027 1.98098 1.85357 1.90646 1.91379 1.93574 1.86828 2.05999 2.17854 2.04453 2.03198 2.23686 2.01403 2.10203 2.11178 2.06937 2.09984 2.09328 2.09004 2.12403 1.99857 2.16058 2.15033 2.10745 2.02531 2.09734 2.08947 2.09635 2.09588 2.08558 2.10171 2.11130 2.08360 2.08828 2.06982 2.08697 2.12638 2.11301 2.09736 2.07246 2.10009 2.09183 2.09126 2.07526 2.10265 2.10528 2.13621 2.03274 2.11422 2.14032 2.04144 2.10142 1.85976 1.84399 1.96238 1.85246 1.97762 1.95805 2.20960 2.03681 2.03677 -3.12616 0.01508 0.09320 -3.04876 -1.34419 2.83506 0.82570 1.72409 -0.37984 -2.38921 3.06244 -0.09531 -0.00298 3.12245 -0.02783 3.11410 3.13013 -0.01112 3.13646 -0.03015 -0.02086 3.09572 0.00492 -3.13934 -3.12125 0.01768 -0.00111 3.13392 -0.01014 3.13722 0.00701 -3.13057 0.00724 -3.14012 -3.13127 0.01692 0.00996 -3.12504 -3.12729 0.03168 0.00208 -3.12214 3.13942 0.02632 0.01005 -3.10305 -0.92314 2.22313 2.20673 -0.93019 -0.57610 2.58090 1.49348 -1.63270 -2.73005 0.42696 -3.13619 -0.00303 0.00083 3.13400 3.13755 -0.00837 0.00055 3.13781 -0.00259 -3.14029 3.13242 -0.00528 0.00269 3.13999 -3.13598 0.00132 -3.11338 0.03507 0.01346 -3.12126 3.11063 -0.03511 -0.01660 3.12084 -0.00296 -3.11595 -3.13609 0.03410 -0.00374 -3.14094 3.13392 -0.00328 0.00016 3.13879 -3.13709 0.00154 0.00364 -3.13893 3.11703 -0.02554 -2.38590 -0.27573 1.82166 0.78363 2.89381 -1.29199 -0.00222 3.14035 -3.14086 0.00171 -0.00000 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0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00001 0.00003 0.00002 0.00004 0.00004 0.00023 0.00022 0.00024 0.00022 0.00023 0.00022 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 -0.00022 -0.00022 -0.00023 -0.00022 -0.00022 0.00000 0.00000 -0.00000 0.00000 2.56922 2.55691 2.57976 2.34632 2.33819 2.57410 2.78614 2.69214 2.58917 2.80261 2.59166 2.53190 2.52371 2.52984 2.52444 2.66309 2.68758 2.63963 2.80418 2.85198 2.05514 2.05772 2.64710 2.64661 2.59785 2.03653 2.57572 2.03731 2.63046 2.63030 2.63061 2.04354 2.65365 2.04625 2.63452 2.04671 2.04260 2.64035 2.83228 2.62834 2.04765 2.04716 2.04951 2.05163 2.04850 2.08526 2.14823 2.04722 2.13934 2.10892 2.03481 2.02903 2.02576 2.07525 2.14011 2.06782 2.14089 2.07195 2.07028 1.98096 1.85357 1.90647 1.91380 1.93575 1.86827 2.05999 2.17853 2.04454 2.03197 2.23687 2.01402 2.10202 2.11179 2.06937 2.09984 2.09327 2.09006 2.12403 1.99857 2.16059 2.15033 2.10744 2.02532 2.09733 2.08947 2.09635 2.09588 2.08558 2.10172 2.11130 2.08360 2.08828 2.06983 2.08696 2.12639 2.11302 2.09734 2.07248 2.10009 2.09183 2.09126 2.07525 2.10266 2.10528 2.13621 2.03274 2.11421 2.14032 2.04144 2.10142 1.85977 1.84399 1.96238 1.85246 1.97762 1.95805 2.20960 2.03680 2.03677 -3.12618 0.01507 0.09318 -3.04876 -1.34417 2.83506 0.82571 1.72411 -0.37984 -2.38920 3.06247 -0.09527 -0.00295 3.12250 -0.02785 3.11408 3.13012 -0.01114 3.13647 -0.03014 -0.02085 3.09573 0.00493 -3.13934 -3.12123 0.01768 -0.00110 3.13392 -0.01015 3.13724 0.00701 -3.13057 0.00725 -3.14015 -3.13127 0.01694 0.00998 -3.12500 -3.12732 0.03163 0.00206 -3.12218 3.13944 0.02635 0.01005 -3.10304 -0.92311 2.22316 2.20677 -0.93015 -0.57587 2.58112 1.49372 -1.63248 -2.72981 0.42717 -3.13620 -0.00303 0.00083 3.13400 3.13756 -0.00836 0.00055 3.13782 -0.00260 -3.14029 3.13239 -0.00530 0.00269 3.13999 -3.13597 0.00133 -3.11340 0.03506 0.01346 -3.12126 3.11064 -0.03509 -0.01661 3.12084 -0.00296 -3.11595 -3.13610 0.03410 -0.00375 -3.14094 3.13391 -0.00328 0.00016 3.13879 -3.13710 0.00154 0.00364 -3.13893 3.11703 -0.02555 -2.38613 -0.27594 1.82144 0.78341 2.89359 -1.29221 -0.00222 3.14035 -3.14086 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000952 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.419598e-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 1.3596 1.3531 1.3651 1.2416 1.2373 1.3622 1.4744 1.4246 1.3701 1.4831 1.3714 1.3398 1.3355 1.3387 1.3359 1.4093 1.4222 1.3968 1.4839 1.5092 1.0875 1.0889 1.4008 1.4005 1.3747 1.0777 1.363 1.0781 1.392 1.3919 1.3921 1.0814 1.4043 1.0828 1.3941 1.0831 1.0809 1.3972 1.4988 1.3909 1.0836 1.0833 1.0846 1.0857 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.4766 123.0843 117.2969 122.5751 120.8324 116.5863 116.2553 116.0676 118.9035 122.6193 118.4772 122.664 118.7146 118.6177 113.5016 106.2015 109.2323 109.6521 110.9098 107.0444 118.0285 124.8213 117.143 116.4237 128.1626 115.3953 120.4372 120.9962 118.5661 120.3121 119.9361 119.7507 121.6979 114.5095 123.7924 123.2046 120.748 116.042 120.1685 119.718 120.1117 120.0851 119.4952 120.4193 120.9686 119.3816 119.6494 118.5922 119.5745 121.8329 121.0668 120.1699 118.7435 120.3263 119.8533 119.8202 118.9034 120.4732 120.6234 122.3956 116.4672 121.136 122.6312 116.9657 120.4027 106.5567 105.6528 112.436 106.1381 113.3095 112.1882 126.6005 116.7003 116.6984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 -179.1155 0.8638 5.3399 -174.6808 -77.0163 162.4369 47.3089 98.7834 -21.7635 -136.8915 175.4647 -5.4611 -0.1707 178.9034 -1.5948 178.425 179.3432 -0.637 179.7056 -1.7274 -1.195 177.3719 0.2819 -179.8712 -178.8342 1.0128 -0.0634 179.5605 -0.581 179.7495 0.4015 -179.3685 0.415 -179.9155 -179.4087 0.9692 0.5707 -179.0514 -179.1803 1.8153 0.119 -178.8855 179.8757 1.508 0.5758 -177.7919 -52.8919 127.3761 126.4361 -53.2959 -33.0084 147.8747 85.57 -93.5469 -156.4203 24.4628 -179.6907 -0.1737 0.0477 179.5648 179.7686 -0.4795 0.0316 179.7835 -0.1486 -179.9254 179.4742 -0.3026 0.1541 179.908 -179.6784 0.0756 -178.3838 2.0095 0.7714 -178.8352 178.2263 -2.0114 -0.9513 178.811 -0.1698 -178.5309 -179.685 1.9539 -0.2145 -179.9626 179.5602 -0.1879 0.0091 179.8396 -179.7421 0.0883 0.2085 -179.8475 178.5925 -1.4635 -136.7022 -15.7979 104.3736 44.8989 165.8032 -74.0253 -0.1274 179.9286 -179.9579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0461431737 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3671,1.5604,-1.9144;3.3756,2.3594,-2.0254;4.6853,2.9538,-.4286;.0112,1.3291,1.3082;.8626,-3.114,.082;-1.6849,-.1693,1.1137;-1.2655,-2.4012,.5558;-3.4392,1.4579,-2.351;-5.3375,2.0386,-1.0666;-2.143,-1.4194,.8804;.5825,-.8599,.6985;-2.6493,.9125,1.291;-.3161,.173,1.0524;.1747,-2.1594,.423;2.0207,-.5414,.6052;-3.5057,-1.7442,.9698;-1.6892,-3.6746,.3251;-3.3701,1.2488,.0175;2.4683,.4776,-.236;-3.9262,-3.0254,.74;2.9597,-1.2503,1.3501;-2.9987,-4.0173,.4074;3.8196,.7775,-.3223;4.3119,-.9536,1.2572;4.7503,.0616,.425;-2.7907,1.1393,-1.2375;-4.676,1.713,.0364;4.3034,1.9063,-1.1764;-4.681,1.8925,-2.2068;-2.0951,1.7771,1.6454;-3.3523,.6631,2.0855;-4.2309,-.9924,1.2329;-.9168,-4.3828,.0766;1.747,1.0222,-.8301;-4.9777,-3.2622,.8215;2.6341,-2.0352,2.0206;-3.2973,-5.0369,.2191;5.0273,-1.514,1.8439;5.8074,.2876,.3692;-1.776,.7768,-1.3637;-5.2072,1.8177,.9766;-5.2139,2.1524,-3.1131; 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4.273316 7.802707 0.000000 11.097255 10.211331 11.313413 7.256618 4.584954 5.205234 3.344961 6.986261 7.475119 3.854396 5.721063 6.079831 6.060169 4.514092 6.974306 3.383611 2.110261 6.289372 7.991194 2.170979 7.400530 1.079076 9.206061 8.697761 9.528984 6.365807 6.891682 10.388815 7.471037 7.064794 5.998045 4.272896 2.472864 7.953600 2.517183 6.887463 0.000000 4.867492 5.718693 5.024205 5.790631 4.796730 6.884430 6.484296 9.905064 11.336657 7.235334 4.636389 8.069920 5.658986 5.097322 3.394084 8.580754 7.217076 9.026923 3.852416 9.147015 2.142056 8.529113 3.376662 1.081678 2.138353 8.812242 10.384304 4.620081 11.057284 7.848513 8.661119 9.292962 6.832702 4.933873 10.207910 2.455689 9.184245 0.000000 2.651169 3.992557 3.000724 5.963440 6.008662 7.543087 7.569077 9.709180 11.372580 8.147638 5.359564 8.529729 6.162555 6.141468 3.883546 9.551101 8.479404 9.234434 3.398858 10.288670 3.381868 9.802056 2.160887 2.136815 1.082448 8.788282 10.585068 2.696525 10.918713 8.142277 9.326658 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6.335161 7.372432 8.284055 8.103633 6.462085 5.900038 4.898228 0.000000 3.846225 2.412889 3.515152 2.692943 4.428195 4.145254 4.807998 5.441105 7.238100 4.930158 2.710059 4.957911 2.899240 3.824956 2.152555 6.217410 5.977043 5.254496 1.081394 7.159664 3.391096 7.061430 2.148884 3.869294 3.405692 4.581987 6.598757 2.712117 6.679332 4.745752 5.956465 6.627602 6.133051 0.000000 11.760699 10.418957 11.573977 6.836949 5.928916 4.554452 3.839252 6.158424 5.862166 3.394319 6.100912 4.852765 5.828928 5.319972 7.561497 2.127956 3.365158 4.997647 8.419389 1.082831 8.291543 2.164314 9.774890 9.670009 10.351571 5.528850 5.196760 10.804378 6.262253 5.901597 4.431032 2.442645 4.300725 8.149247 0.000000 6.010138 6.030006 5.981069 4.416320 2.746847 4.833026 4.212571 8.417167 9.575005 5.010307 2.716023 6.105986 3.861295 2.904850 2.150105 6.321909 4.970994 7.201528 3.390478 6.848227 1.083073 6.258909 3.853242 2.147222 3.393485 7.202715 8.514244 5.351655 9.462364 6.030583 6.558886 7.080774 4.691579 4.287786 7.907459 0.000000 11.137167 10.183474 11.350781 7.296808 4.617859 5.231381 3.359828 7.437438 7.811789 3.870439 5.758831 6.132369 6.090154 4.545578 7.020236 3.396644 2.116698 6.501365 8.021709 2.177482 7.470227 1.080896 9.239731 8.771858 9.589113 6.703629 7.109408 10.398072 7.913403 7.085341 5.961802 4.291001 2.496504 7.983068 2.522679 6.963657 0.000000 4.877774 5.741858 5.099444 5.874374 4.768916 6.936338 6.532619 10.021287 11.421982 7.305257 4.659326 8.097392 5.712482 5.104797 3.409851 8.670345 7.278800 9.088285 3.871486 9.242092 2.149803 8.611616 3.386122 1.083569 2.146506 8.904487 10.441293 4.636986 11.166426 7.820676 8.680700 9.385108 6.867658 4.952853 10.314194 2.469297 9.270253 0.000000 2.627984 4.000135 3.057581 5.999697 6.044388 7.589209 7.618692 9.737508 11.422921 8.205553 5.384283 8.576978 6.195530 6.175168 3.900372 9.612763 8.536902 9.277013 3.409123 10.352496 3.400781 9.864199 2.158931 2.154778 1.083309 8.818283 10.633421 2.694483 10.957297 8.173674 9.380009 10.209659 8.233191 4.298583 11.428357 4.291413 10.611824 2.481535 0.000000 7.235718 5.349345 6.732289 2.982381 5.308405 2.688019 4.046005 2.065586 3.811529 3.340399 3.676892 2.799570 2.830933 4.258771 4.569606 3.982385 5.107912 2.162195 4.427026 5.062447 5.938394 5.562993 5.701923 6.942584 6.853389 1.084554 3.364592 6.129975 3.244995 3.172741 3.793604 3.991493 5.797545 3.567933 5.773947 6.369465 6.542540 7.967051 7.822314 0.000000 11.089077 9.224081 10.079116 5.218144 7.987272 4.065794 5.872896 3.808764 2.071001 4.509338 6.441073 2.737076 5.174895 6.801005 7.665445 4.005916 6.661252 2.155363 7.953642 5.103973 8.772107 6.371804 9.246563 9.960987 10.183870 3.361199 1.085678 9.827331 3.247383 3.202381 2.448162 3.008216 7.702335 7.322905 5.176853 8.823106 7.272659 10.830363 11.188577 4.290516 0.000000 10.720578 8.612491 10.100650 6.667944 9.111980 6.037936 7.399960 2.063881 2.064200 6.385875 7.723057 5.269097 6.713359 8.093192 8.685614 6.100043 8.078235 3.760483 8.428391 6.915071 10.051615 7.889647 9.586705 11.040455 10.841430 3.246921 3.244553 9.675319 1.084022 5.711630 5.741424 5.498930 8.945395 7.453784 7.007544 10.434150 8.660062 12.074709 11.742131 4.120085 4.124867 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:-5.7447,-1.2561,-1.2657;-3.8438,-2.3096,-1.1997;-5.1118,-2.2397,.5634;-.1703,-.8631,1.5319;-.4996,3.1954,-.8599;1.7067,.2983,.9307;1.5606,2.279,-.3312;2.9145,-3.0988,-1.3542;4.8269,-3.3011,.059;2.3265,1.3076,.258;-.4901,1.1569,.3493;2.5192,-.7429,1.5861;.2914,.1385,.9616;.0781,2.2579,-.2956;-1.9688,1.0381,.3832;3.7283,1.3951,.1426;2.1436,3.3204,-1.0068;3.0802,-1.7623,.625;-2.5974,-.1304,-.0657;4.3045,2.4416,-.5376;-2.766,2.0877,.8569;3.4972,3.4293,-1.1247;-3.9854,-.2333,-.0374;-4.1555,1.9774,.8841;-4.7765,.8155,.4384;2.4157,-2.1691,-.5285;4.31,-2.3675,.8673;-4.6564,-1.4958,-.4868;4.0952,-3.6207,-1.012;1.8629,-1.2355,2.2998;3.3152,-.2693,2.1586;4.3527,.6356,.5838;1.4463,4.0265,-1.428;-2.0002,-.9497,-.4419;5.3829,2.4951,-.6192;-2.2936,2.996,1.2105;3.9201,4.2637,-1.6662;-4.7547,2.7998,1.2567;-5.8558,.7241,.4584;1.4604,-1.7377,-.807;4.8976,-2.089,1.7367;4.5036,-4.3767,-1.6729; 0.2409907 0.1026265 0.0789018 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= 1.08D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.82D-07 NBFU= 712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 5.43883675e+00 2.83907964e+00 9.88131122e-01 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 0.013747796 -0.003639447 -0.009032080 -0.010601880 0.005164147 -0.009471974 0.005808784 0.014812191 0.008720629 0.005363535 0.018788532 0.003579903 0.011712265 -0.014479704 -0.005381471 -0.001076286 0.001777003 0.001856284 0.002994952 -0.003281252 -0.000892546 0.005201252 -0.000902115 -0.011280220 -0.011601480 0.004194049 0.000791109 -0.007529359 0.000398832 0.001786925 0.002857999 0.000476912 -0.000050288 -0.003870231 0.004733296 0.005198847 -0.000204638 -0.010819936 -0.003464870 -0.003846752 0.010061400 0.003642959 0.000049532 0.000054780 -0.000164664 -0.004536816 0.002796614 0.001300086 0.001160160 -0.008440102 -0.001867867 0.000405254 0.001678427 0.001154359 -0.004083530 0.002968844 -0.003917770 -0.004882673 -0.002217181 0.000105637 -0.000388527 -0.003924218 0.003990115 -0.003368860 -0.003894362 -0.000666291 -0.000450842 -0.001306206 0.000559443 0.002724634 -0.002616832 0.002703948 0.006036743 0.000838693 0.000238968 0.009327988 -0.003701804 0.003867435 -0.000608431 -0.001048097 0.010579953 -0.007313103 -0.012250076 0.006901766 -0.005734712 0.003091721 -0.010165502 0.001618161 0.000263264 -0.000847282 -0.000363811 -0.000581845 -0.000224939 0.000682907 0.000633041 -0.000237726 0.001746182 0.001106016 0.000054936 0.000302860 0.001250044 -0.000158259 -0.001358290 -0.000400416 0.000056606 -0.001110459 -0.000879415 -0.000107716 -0.000293984 -0.001214515 -0.000216193 0.001003461 -0.000685934 0.000763809 0.000530350 0.001407416 -0.001263177 0.000658541 -0.000413384 0.001526404 -0.000075242 -0.000112503 0.000976040 -0.000633452 0.000314122 -0.000945325 0.018788532 0.005112182 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.42870728253 -1439.42871527917 -0.000007996641 -1439.42871524304 0.000000036138 -1439.42871541374 -0.000000170707 -1439.42871541954 -0.000000005800 -1439.42871542084 -0.000000001301 -1439.42871542068 0.000000000168 -1439.42871542046 0.000000000216 -1439.42871542046 0.000000000003 -1439.42871542 9 1.433907825436e+03 -8.703219700220e+03 3.162252113981e+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) PT88144.700S Thu Sep 5 05:06:11 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 -0.110590 -0.158572 -0.088917 -0.438245 -0.457989 0.244641 0.130075 -0.154285 -0.169421 -0.222256 0.871773 -1.254770 -0.567958 -0.440272 1.002595 0.074880 0.328075 1.275716 -0.737770 -0.376668 0.057338 -0.351891 -0.730572 -0.413622 -0.136959 -0.325047 -0.418717 0.976167 0.035121 0.257810 0.238324 0.208520 0.215991 0.182299 0.195909 0.165803 0.190284 0.169330 0.177115 0.204824 0.176625 0.175304 -0.00000 -24.72207 -24.71912 -24.71664 -19.10789 -19.10435 -14.42451 -14.39405 -14.33137 -14.33133 -10.43592 -10.30690 -10.29682 -10.29528 -10.24595 -10.24450 -10.23025 -10.23007 -10.22810 -10.21601 -10.20795 -10.20742 -10.20585 -10.20062 -10.19984 -10.19049 -10.18996 -10.18615 -10.18450 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2.37531 2.40578 2.40952 2.41645 2.42094 2.42874 2.45145 2.45298 2.45883 2.47461 2.49582 2.50401 2.52287 2.53315 2.55066 2.57741 2.60426 2.61762 2.62839 2.63768 2.65984 2.67122 2.68184 2.68814 2.70152 2.70646 2.71279 2.72256 2.72913 2.74064 2.74602 2.75151 2.76054 2.76734 2.77346 2.77576 2.78415 2.79183 2.79256 2.80739 2.81258 2.81750 2.82487 2.83133 2.84049 2.84378 2.85507 2.85725 2.86363 2.86988 2.88100 2.88631 2.88781 2.89506 2.90479 2.91396 2.92122 2.92708 2.93203 2.94158 2.94338 2.95280 2.95842 2.96067 2.96850 2.98172 2.99431 3.00606 3.01402 3.03521 3.05016 3.05643 3.07459 3.10489 3.11151 3.20291 3.22021 3.24189 3.25804 3.28904 3.29301 3.32471 3.34201 3.34771 3.35866 3.37930 3.39230 3.41221 3.42528 3.44471 3.48692 3.49431 3.50442 3.52514 3.56262 3.57414 3.57977 3.59644 3.60939 3.62465 3.64109 3.66659 3.67454 3.69466 3.71021 3.73306 3.74343 3.74751 3.75835 3.76701 3.77450 3.77669 3.78554 3.79604 3.82452 3.87089 3.87732 3.90227 3.91282 3.92328 3.93047 3.94188 3.95535 3.97037 3.99418 4.02504 4.02995 4.04666 4.10309 4.11898 4.15371 4.15685 4.16937 4.17340 4.19759 4.27521 4.28765 4.37867 4.40649 4.43151 4.49228 4.70670 4.84997 4.89664 4.89853 4.91624 4.92816 4.95743 5.07742 5.11907 5.13604 5.26292 5.26858 5.29949 5.35035 5.79114 5.82696 6.30880 6.35167 6.36984 6.37458 6.38800 6.41528 6.47153 6.70482 6.74298 23.50438 23.62840 23.69367 23.75844 23.79815 23.87569 23.91819 23.93805 23.94463 23.94648 23.95403 23.96715 23.99453 24.03821 24.08124 24.09207 24.10328 24.11360 24.16760 24.18220 35.55058 35.60859 35.61923 35.64122 50.04840 50.06993 66.74558 66.76752 66.81987 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 -0.120960 -0.156223 -0.099975 -0.422595 -0.456166 0.297481 0.107094 -0.176128 -0.172661 -0.297314 0.820907 -1.148007 -0.745410 -0.581915 1.719261 0.138606 0.357571 1.142864 -0.826062 -0.356675 -0.372973 -0.366593 -0.725163 -0.375265 -0.168353 -0.199948 -0.398181 0.975955 0.011414 0.255659 0.239871 0.212584 0.217991 0.190047 0.198463 0.170796 0.192457 0.172154 0.180068 0.205259 0.180268 0.179800 -0.00000 5.52330657e+00 3.16282373e+00 8.52320380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.0388 8.0391 2.1664 16.3221 -143.2486 -173.5202 -168.0837 18.9367 -0.3391 -0.5841 18.3689 -11.9027 -6.4662 18.9367 -0.3391 -0.5841 79.0857 43.6359 0.1922 26.6392 202.3695 38.5554 15.4945 3.3942 -4.9282 -44.8782 -10950.8042 -4594.4368 -938.1001 513.0020 -121.6825 526.6547 -16.5419 124.5790 -28.9439 -2635.6611 -1955.4394 -904.4063 -33.6830 -178.0036 51.1229 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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:5.4102,1.4739,-1.9697;3.3634,2.1646,-2.2173;4.6041,2.9816,-.6316;-.0618,1.349,1.0462;.9483,-3.2174,.3915;-1.719,-.2281,1.0372;-1.2392,-2.4957,.6313;-3.4311,1.7834,-2.3158;-5.3686,2.2231,-.9935;-2.1592,-1.5018,.8387;.5947,-.8968,.7195;-2.6971,.8478,1.2811;-.3486,.1464,.931;.2199,-2.2351,.5795;2.0343,-.5486,.6288;-3.5269,-1.8415,.8384;-1.6379,-3.794,.4406;-3.4034,1.3138,.0315;2.4714,.4348,-.2679;-3.918,-3.1452,.6453;2.9846,-1.1954,1.4289;-2.9545,-4.1467,.4438;3.8241,.7524,-.353;4.3376,-.8712,1.3398;4.7683,.1063,.449;-2.799,1.3367,-1.2222;-4.7177,1.7689,.0846;4.2879,1.8275,-1.2886;-4.6848,2.2092,-2.141;-2.1379,1.6736,1.7147;-3.4131,.518,2.0323;-4.2712,-1.0759,.984;-.8305,-4.4922,.289;1.7545,.941,-.8997;-4.9725,-3.3911,.6463;2.6607,-1.9554,2.1293;-3.2303,-5.1802,.2886;5.057,-1.3812,1.9694;5.8183,.3628,.3766;-1.7832,.9832,-1.3616;-5.2634,1.7638,1.0232;-5.2017,2.5761,-3.0204; Gaussian 16 GINC-FUENTE ALCAMI Optimization Triflumezopyrim CONF4 water EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4102,1.4739,-1.9697;3.3634,2.1646,-2.2173;4.6041,2.9816,-.6316;-.0618,1.349,1.0462;.9483,-3.2174,.3915;-1.719,-.2281,1.0372;-1.2392,-2.4957,.6313;-3.4311,1.7834,-2.3158;-5.3686,2.2231,-.9935;-2.1592,-1.5018,.8387;.5947,-.8968,.7195;-2.6971,.8478,1.2811;-.3486,.1464,.931;.2199,-2.2351,.5795;2.0343,-.5486,.6288;-3.5269,-1.8415,.8384;-1.6379,-3.794,.4406;-3.4034,1.3138,.0315;2.4714,.4348,-.2679;-3.918,-3.1452,.6453;2.9846,-1.1954,1.4289;-2.9545,-4.1467,.4438;3.8241,.7524,-.353;4.3376,-.8712,1.3398;4.7683,.1063,.449;-2.799,1.3367,-1.2222;-4.7177,1.7689,.0846;4.2879,1.8275,-1.2886;-4.6848,2.2092,-2.141;-2.1379,1.6736,1.7147;-3.4131,.518,2.0323;-4.2712,-1.0759,.984;-.8305,-4.4922,.289;1.7545,.941,-.8997;-4.9725,-3.3912,.6463;2.6607,-1.9554,2.1293;-3.2303,-5.1802,.2886;5.057,-1.3812,1.9694;5.8183,.3628,.3766;-1.7832,.9832,-1.3616;-5.2634,1.7638,1.0232;-5.2017,2.5761,-3.0204; Optimization Triflumezopyrim CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1.3596 1.3531 1.3651 1.2416 1.2373 1.3622 1.4744 1.4246 1.3701 1.4831 1.3714 1.3398 1.3355 1.3387 1.3359 1.4093 1.4222 1.3968 1.4839 1.5092 1.0875 1.0889 1.4008 1.4005 1.3747 1.0777 1.363 1.0781 1.392 1.3919 1.3921 1.0814 1.4043 1.0828 1.3941 1.0831 1.0809 1.3972 1.4988 1.3909 1.0836 1.0833 1.0846 1.0857 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.4766 123.0843 117.2969 122.5751 120.8324 116.5863 116.2553 116.0676 118.9035 122.6193 118.4772 122.664 118.7146 118.6177 113.5016 106.2015 109.2323 109.6521 110.9098 107.0444 118.0285 124.8213 117.143 116.4237 128.1626 115.3953 120.4372 120.9962 118.5661 120.3121 119.9361 119.7507 121.6979 114.5095 123.7924 123.2046 120.748 116.042 120.1685 119.718 120.1117 120.0851 119.4952 120.4193 120.9686 119.3816 119.6494 118.5922 119.5745 121.8329 121.0668 120.1699 118.7435 120.3263 119.8533 119.8202 118.9034 120.4732 120.6234 122.3956 116.4672 121.136 122.6312 116.9657 120.4027 106.5567 105.6528 112.436 106.1381 113.3095 112.1882 126.6005 116.7003 116.6984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 -179.1155 0.8638 5.3399 -174.6808 -77.0163 162.4369 47.3089 98.7834 -21.7635 -136.8915 175.4647 -5.4611 -0.1707 178.9034 -1.5948 178.425 179.3432 -0.637 179.7056 -1.7274 -1.195 177.3719 0.2819 -179.8712 -178.8342 1.0128 -0.0634 179.5605 -0.581 179.7495 0.4015 -179.3685 0.415 -179.9155 -179.4087 0.9692 0.5707 -179.0514 -179.1803 1.8153 0.119 -178.8855 179.8757 1.508 0.5758 -177.7919 -52.8919 127.3761 126.4361 -53.2959 -33.0084 147.8747 85.57 -93.5469 -156.4203 24.4628 -179.6907 -0.1737 0.0477 179.5648 179.7686 -0.4795 0.0316 179.7835 -0.1486 -179.9254 179.4742 -0.3026 0.1541 179.908 -179.6784 0.0756 -178.3838 2.0095 0.7714 -178.8352 178.2263 -2.0114 -0.9513 178.811 -0.1698 -178.5309 -179.685 1.9539 -0.2145 -179.9626 179.5602 -0.1879 0.0091 179.8396 -179.7421 0.0883 0.2085 -179.8475 178.5925 -1.4635 -136.7022 -15.7979 104.3736 44.8989 165.8032 -74.0253 -0.1274 179.9286 -179.9579 0.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00118 0.00450 0.00656 0.00808 0.00901 0.00953 0.01367 0.01385 0.01547 0.01558 0.01570 0.01676 0.01729 0.01765 0.01770 0.01951 0.01990 0.02045 0.02207 0.02297 0.02317 0.02425 0.02613 0.02638 0.02878 0.02908 0.02988 0.03003 0.03083 0.03776 0.03986 0.04535 0.04878 0.04942 0.05941 0.06051 0.09077 0.10724 0.11071 0.11106 0.11862 0.11952 0.12016 0.12131 0.12243 0.12358 0.12527 0.12739 0.13214 0.13692 0.13809 0.14036 0.17475 0.18230 0.18838 0.18896 0.19141 0.19156 0.19356 0.19774 0.20189 0.20828 0.20863 0.21474 0.22531 0.22937 0.23332 0.23750 0.23913 0.24161 0.24418 0.24767 0.25968 0.27117 0.27788 0.29306 0.29399 0.30679 0.31005 0.32562 0.32907 0.33676 0.34175 0.34344 0.35338 0.35426 0.35754 0.35821 0.35897 0.35986 0.36142 0.36283 0.36390 0.36745 0.37076 0.37413 0.38374 0.38475 0.40083 0.41875 0.43220 0.43761 0.43993 0.44466 0.44893 0.45913 0.46051 0.46518 0.46957 0.49355 0.49775 0.49877 0.50388 0.51013 0.52694 0.56438 0.65223 0.67595 0.71073 Angle between quadratic step and forces= 80.20 degrees. 1 2 0.00051372 0.00000040 0.00000037 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 2.56923 2.55693 2.57975 2.34632 2.33819 2.57410 2.78615 2.69215 2.58917 2.80260 2.59166 2.53190 2.52371 2.52984 2.52444 2.66310 2.68759 2.63964 2.80420 2.85199 2.05513 2.05772 2.64710 2.64661 2.59785 2.03653 2.57572 2.03731 2.63046 2.63031 2.63062 2.04354 2.65366 2.04625 2.63453 2.04671 2.04260 2.64035 2.83227 2.62834 2.04765 2.04716 2.04951 2.05163 2.04850 2.08526 2.14823 2.04722 2.13934 2.10892 2.03481 2.02904 2.02576 2.07526 2.14011 2.06782 2.14089 2.07196 2.07027 1.98098 1.85357 1.90646 1.91379 1.93574 1.86828 2.05999 2.17854 2.04453 2.03198 2.23686 2.01403 2.10203 2.11178 2.06937 2.09984 2.09328 2.09004 2.12403 1.99857 2.16058 2.15033 2.10745 2.02531 2.09734 2.08947 2.09635 2.09588 2.08558 2.10171 2.11130 2.08360 2.08828 2.06982 2.08697 2.12638 2.11301 2.09736 2.07246 2.10009 2.09183 2.09126 2.07526 2.10265 2.10528 2.13621 2.03274 2.11422 2.14032 2.04144 2.10142 1.85976 1.84399 1.96238 1.85246 1.97762 1.95805 2.20960 2.03681 2.03677 -3.12616 0.01508 0.09320 -3.04876 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-3.11341 0.03505 0.01346 -3.12127 3.11065 -0.03508 -0.01660 3.12085 -0.00299 -3.11584 -3.13609 0.03424 -0.00375 -3.14094 3.13392 -0.00327 0.00015 3.13880 -3.13712 0.00153 0.00364 -3.13893 3.11690 -0.02568 -2.38778 -0.27759 1.81972 0.78189 2.89208 -1.29379 -0.00221 3.14037 -3.14086 0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.004663 0.000514 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.860443e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2667.6654767022 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 -0.0459066843 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.174323 0.000000 2.171082 2.172843 0.000000 6.249378 4.800861 5.220278 0.000000 6.891419 6.450093 7.269020 4.722344 0.000000 7.922362 6.492115 7.284813 2.287695 4.057966 0.000000 8.169322 7.142609 8.108023 4.042275 2.315956 2.353051 0.000000 8.853535 6.805954 8.296797 4.779590 7.177544 4.268513 5.639222 0.000000 10.848795 8.817528 10.007990 5.752047 8.451015 4.842643 6.477514 2.386523 0.000000 8.604578 7.299422 8.246539 3.545299 3.577711 1.362153 1.370132 4.728845 5.247077 0.000000 6.003484 5.065866 5.739593 2.362403 2.370225 2.429178 2.434649 5.709979 6.944621 2.822079 0.000000 8.757178 7.120582 7.843380 2.692754 5.532268 1.474369 3.704951 3.788449 3.768572 2.450649 3.767530 0.000000 6.583330 5.269139 5.916842 1.241617 3.645309 1.424622 2.804271 4.766921 5.763335 2.450224 1.422209 2.475848 0.000000 6.869838 6.087763 6.921122 3.625251 1.237319 2.827786 1.483071 6.153109 7.319806 2.502966 1.396837 4.301714 2.473501 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0.2409907 0.1026265 0.0789018 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= 1.08D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.82D-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 -1439.42871542067 -1439.42871542047 0.000000000196 -1439.42871542 2 1.433907825867e+03 -8.703219701016e+03 3.162252114347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13035 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 4.22D+02 9.01D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 7.39D+01 1.24D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 6.93D-01 9.02D-02. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 3.33D-03 5.00D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 8.92D-06 2.56D-04. 126 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 1.95D-08 1.62D-05. 66 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 3.65D-11 5.12D-07. 5 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 6.42D-14 2.88D-08. 2 vectors produced by pass 8 Test12= 6.22D-14 1.00D-09 XBig12= 1.19D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 829 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 404.34 Bohr**3. 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2.94338 2.95280 2.95842 2.96067 2.96850 2.98172 2.99431 3.00606 3.01402 3.03521 3.05016 3.05643 3.07459 3.10489 3.11151 3.20291 3.22021 3.24189 3.25804 3.28904 3.29301 3.32471 3.34201 3.34771 3.35866 3.37930 3.39230 3.41221 3.42528 3.44471 3.48692 3.49431 3.50442 3.52514 3.56262 3.57414 3.57977 3.59644 3.60939 3.62465 3.64109 3.66659 3.67454 3.69466 3.71021 3.73306 3.74343 3.74751 3.75835 3.76701 3.77450 3.77669 3.78554 3.79604 3.82452 3.87089 3.87732 3.90227 3.91282 3.92328 3.93047 3.94188 3.95535 3.97037 3.99418 4.02504 4.02995 4.04666 4.10309 4.11898 4.15371 4.15685 4.16937 4.17340 4.19759 4.27521 4.28765 4.37867 4.40649 4.43151 4.49228 4.70670 4.84997 4.89664 4.89853 4.91624 4.92816 4.95743 5.07742 5.11907 5.13604 5.26292 5.26858 5.29949 5.35035 5.79114 5.82696 6.30880 6.35167 6.36984 6.37458 6.38800 6.41528 6.47153 6.70482 6.74298 23.50438 23.62840 23.69367 23.75844 23.79815 23.87569 23.91819 23.93805 23.94463 23.94648 23.95403 23.96715 23.99453 24.03821 24.08124 24.09207 24.10328 24.11360 24.16760 24.18220 35.55058 35.60859 35.61923 35.64122 50.04840 50.06993 66.74558 66.76752 66.81987 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 -0.120960 -0.156223 -0.099975 -0.422595 -0.456166 0.297481 0.107094 -0.176128 -0.172661 -0.297314 0.820907 -1.148007 -0.745410 -0.581915 1.719261 0.138606 0.357571 1.142864 -0.826062 -0.356675 -0.372972 -0.366593 -0.725162 -0.375265 -0.168353 -0.199948 -0.398181 0.975955 0.011414 0.255659 0.239871 0.212584 0.217991 0.190047 0.198463 0.170796 0.192457 0.172154 0.180068 0.205259 0.180268 0.179800 -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 -0.120960 -0.156223 -0.099975 -0.422595 -0.456166 0.297481 0.107094 -0.176128 -0.172661 -0.297314 0.820907 -0.652477 -0.745410 -0.581915 1.719261 0.351189 0.575561 1.142864 -0.636015 -0.158212 -0.202177 -0.174137 -0.725162 -0.203111 0.011715 0.005311 -0.217913 0.975955 0.191214 -0.00000 5.52330678e+00 3.16282372e+00 8.52320473e-01 4.92888820e+02 9.92275948e+00 4.21613514e+02 -1.27128906e+01 -2.99966729e+01 2.98518080e+02 0.0007 0.0009 0.0012 4.9105 9.4333 12.7434 18.0247 22.0668 26.0864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7126 21.2037 25.6955 28.5953 37.5543 56.6780 72.7729 84.8414 110.1999 132.6982 134.4181 174.9875 198.3193 209.6193 219.9124 243.4431 279.2179 325.5841 337.3865 342.9080 344.1012 380.9465 405.0957 406.9518 416.1040 424.3972 440.9731 454.1508 464.1510 472.5803 524.2053 539.2321 555.7542 563.3516 573.3162 635.6771 641.0965 650.6531 658.7031 687.0748 693.2967 708.6087 712.9399 723.6459 736.2742 744.3879 765.1259 767.2987 782.4314 812.3856 829.8964 855.2268 871.3731 883.5907 909.8818 932.5549 943.5134 957.2318 986.7489 1002.1827 1008.6520 1012.2732 1014.6169 1021.3301 1034.3263 1040.3512 1065.2070 1071.6089 1076.7477 1087.1055 1093.1219 1101.6434 1126.9134 1131.3170 1165.6912 1195.9084 1199.9025 1209.3929 1222.1250 1235.9369 1259.8378 1277.3390 1302.3377 1311.4065 1315.8969 1341.1364 1350.8978 1353.7839 1376.1314 1391.5355 1408.6300 1426.8895 1452.9996 1456.6652 1469.1059 1477.2889 1491.3576 1518.7645 1528.2358 1569.9065 1607.9388 1612.6535 1621.4728 1626.1399 1643.1527 1658.0753 1681.2289 3104.1187 3145.5280 3172.1867 3181.2255 3183.4216 3193.5282 3194.9107 3201.9047 3205.7506 3212.6952 3226.2288 3260.3287 3262.2590 17.1851 6.9873 8.3398 6.2859 7.7523 7.9419 5.5454 8.2343 7.4501 5.1738 7.0489 4.9608 5.7537 6.2476 7.1293 5.5258 5.3369 6.7576 6.8139 6.0811 7.3963 8.8100 4.6450 4.1590 4.1291 5.7642 2.9891 3.9536 6.5662 5.7857 6.8753 3.3478 6.4374 9.2506 10.3578 6.9996 7.3859 7.9287 8.4266 8.1257 6.6597 4.0496 2.5506 3.9275 2.2628 6.1185 8.6587 3.6630 1.8147 1.9309 4.1477 4.1385 1.4017 4.4422 2.2637 1.6162 1.4771 2.4359 1.3301 1.3850 1.3515 1.6199 6.1736 1.3353 9.3924 3.9600 4.3519 5.8701 5.2219 4.4803 2.1360 2.5622 1.9496 4.3334 1.7668 1.3939 1.1849 2.6938 1.7851 3.3251 2.3048 2.4962 5.1208 1.6624 3.3566 4.5068 2.6976 1.6468 1.6376 3.0233 1.3187 2.2893 2.6538 2.5932 2.3603 1.8720 1.3576 2.5937 3.1376 5.9914 6.3776 5.7244 5.7160 4.3106 5.9432 6.9313 7.6896 1.0617 1.1040 1.0924 1.0880 1.0916 1.0920 1.0933 1.0973 1.0918 1.0920 1.0946 1.0929 1.0950 0.0032 0.0019 0.0032 0.0030 0.0064 0.0150 0.0173 0.0349 0.0533 0.0537 0.0750 0.0895 0.1333 0.1617 0.2031 0.1929 0.2451 0.4221 0.4570 0.4213 0.5160 0.7533 0.4491 0.4058 0.4212 0.6117 0.3425 0.4804 0.8335 0.7613 1.1131 0.5735 1.1715 1.7297 2.0059 1.6665 1.7886 1.9777 2.1542 2.2601 1.8860 1.1981 0.7638 1.2118 0.7227 1.9975 2.9866 1.2706 0.6546 0.7508 1.6831 1.7834 0.6271 2.0434 1.1042 0.8281 0.7747 1.3150 0.7630 0.8196 0.8101 0.9780 3.7445 0.8206 5.9203 2.5253 2.9093 3.9716 3.5670 3.1196 1.5038 1.8321 1.4588 3.2677 1.4145 1.1746 1.0052 2.3214 1.5709 2.9926 2.1554 2.3996 5.1173 1.6844 3.4244 4.7760 2.9005 1.7783 1.8271 3.4493 1.5416 2.7462 3.3010 3.2420 3.0014 2.4070 1.7791 3.5250 4.3175 8.7002 9.7151 8.7713 8.8544 6.7160 9.4542 11.2273 12.8059 6.0274 6.4359 6.4764 6.4872 6.5181 6.5616 6.5750 6.6281 6.6107 6.6407 6.7129 6.8446 6.8662 0.0388 0.3189 0.7292 1.0897 2.3526 7.4897 7.8771 1.5200 5.7028 7.2478 0.5909 1.9160 0.5083 0.9202 3.4025 5.4541 9.2955 1.6290 5.3156 7.6635 22.2754 3.5608 0.6401 0.2725 3.3034 20.8456 39.6547 0.9921 12.6675 6.4655 11.1771 8.7738 56.3727 32.3890 7.0062 3.6586 25.2042 11.2448 16.4047 16.4371 3.8727 4.5536 72.9331 38.6593 62.3086 8.0626 40.6572 117.0164 41.4566 40.1733 37.9069 43.3245 6.0227 10.9438 16.0905 45.2332 29.1632 64.8046 1.2435 0.1940 1.7912 1.7834 3.1414 0.7906 463.3100 28.2774 17.7209 346.1118 83.6886 217.2830 0.6778 71.9158 81.6071 4.9920 66.0573 105.0856 25.8291 44.9322 198.3156 27.7153 6.9571 47.5980 543.5632 27.3400 104.2745 153.6296 72.6736 4.3398 20.7552 326.5449 61.1328 55.3232 174.1649 194.0640 39.0853 13.6295 39.6554 64.2727 203.8006 1979.5534 981.5279 325.7145 27.3942 31.5775 116.8698 301.1983 306.6990 17.8938 12.7865 18.0281 4.3209 16.4519 4.9458 15.0071 9.2406 1.8895 0.2347 0.9546 10.9454 20.1258 -0.24 -0.09 0.40 -0.04 0.23 -0.41 0.56 -0.27 0.03 -0.03 0.04 0.02 0.02 0.03 -0.01 -0.01 0.02 0.02 0.01 0.01 0.01 -0.09 -0.02 0.03 -0.08 -0.04 0.02 -0.00 0.01 0.01 -0.00 0.03 -0.00 -0.03 0.01 0.02 -0.02 0.03 0.02 0.01 0.03 -0.00 -0.00 0.03 -0.03 0.00 -0.01 0.02 0.03 0.01 0.01 -0.05 -0.01 0.02 0.01 0.03 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0.06 -0.24 -0.00 0.00 -0.14 0.10 0.35 -0.19 -0.20 -0.30 0.12 -0.10 0.12 -0.17 -0.17 0.08 0.12 -0.18 0.06 -0.04 -0.05 0.04 0.05 -0.04 -0.07 -0.06 0.00 -0.08 -0.08 -0.03 -0.06 -0.01 -0.01 -0.07 -0.03 0.31 0.16 -0.11 0.13 0.04 0.12 -0.02 -0.06 0.01 -0.02 -0.06 -0.05 -0.03 -0.05 0.01 -0.03 -0.07 -0.05 -0.01 -0.07 -0.06 -0.02 -0.03 -0.03 -0.01 -0.04 0.06 0.00 -0.08 -0.03 0.07 0.00 0.01 -0.07 -0.01 -0.01 -0.00 -0.04 0.06 0.02 -0.00 -0.02 0.00 -0.06 0.01 -0.07 0.04 0.01 0.02 0.04 0.01 -0.03 0.06 0.03 0.21 0.10 -0.10 0.04 -0.02 0.12 -0.12 0.05 0.04 0.27 0.13 -0.00 -0.06 -0.10 -0.05 -0.09 -0.04 0.08 -0.02 -0.02 0.10 0.01 -0.09 -0.06 -0.10 -0.03 -0.03 -0.00 -0.03 0.10 0.05 -0.02 -0.03 0.01 -0.07 0.01 0.05 0.06 0.02 -0.03 0.10 0.05 0.25 0.13 -0.19 -0.07 -0.09 0.22 0.35 0.18 -0.01 0.04 0.06 -0.08 0.04 0.06 -0.10 0.01 -0.05 -0.12 0.04 0.01 0.04 -0.05 0.02 0.07 0.02 0.04 0.01 -0.02 0.01 -0.03 0.06 0.12 -0.03 -0.12 -0.17 0.17 -0.00 0.02 -0.04 0.00 0.01 0.05 0.04 0.06 0.02 0.02 0.02 0.03 -0.02 0.01 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Triflumezopyrim CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2667.6654767022 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 -0.0459066843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.174323 0.000000 2.171082 2.172843 0.000000 6.249378 4.800861 5.220278 0.000000 6.891419 6.450093 7.269020 4.722344 0.000000 7.922362 6.492115 7.284813 2.287695 4.057966 0.000000 8.169322 7.142609 8.108023 4.042275 2.315956 2.353051 0.000000 8.853535 6.805954 8.296797 4.779590 7.177544 4.268513 5.639222 0.000000 10.848795 8.817528 10.007990 5.752047 8.451015 4.842643 6.477514 2.386523 0.000000 8.604578 7.299422 8.246539 3.545299 3.577711 1.362153 1.370132 4.728845 5.247077 0.000000 6.003484 5.065866 5.739593 2.362403 2.370225 2.429178 2.434649 5.709979 6.944621 2.822079 0.000000 8.757178 7.120582 7.843380 2.692754 5.532268 1.474369 3.704951 3.788449 3.768572 2.450649 3.767530 0.000000 6.583330 5.269139 5.916842 1.241617 3.645309 1.424622 2.804271 4.766921 5.763335 2.450224 1.422209 2.475848 0.000000 6.869838 6.087763 6.921122 3.625251 1.237319 2.827786 1.483071 6.153109 7.319806 2.502966 1.396837 4.301714 2.473501 0.000000 4.715897 4.150701 4.544772 2.858102 2.891005 3.789018 3.808814 6.631753 8.069470 4.305608 1.483917 4.976076 2.500521 2.477649 0.000000 9.937291 8.535966 9.567465 4.714774 4.703271 2.431255 2.388420 4.806059 4.823688 1.409250 4.230135 2.849003 3.749947 3.776282 5.713372 0.000000 9.123436 8.220883 9.274777 5.413038 2.650226 3.616327 1.371449 6.474674 7.223536 2.384174 3.668277 4.834708 4.174904 2.429186 4.904409 2.745695 0.000000 9.039379 7.181290 8.206167 3.492450 6.292740 2.495220 4.422183 2.393979 2.395657 3.182349 4.620004 1.509207 3.391707 5.101238 5.778749 3.259147 5.419757 0.000000 3.551412 2.754647 3.341690 2.996648 4.011584 4.438707 4.813009 6.391628 8.074010 5.139832 2.504053 5.411403 3.077814 3.593837 1.400787 6.510402 5.938976 5.947753 0.000000 10.732665 9.455539 10.573278 5.935348 4.873514 3.674019 2.756458 5.770273 5.797191 2.414833 5.042340 4.223592 4.863854 4.237302 6.494042 1.374722 2.379435 4.530314 7.380713 0.000000 4.955755 4.972696 4.931102 3.987533 3.051409 4.817929 4.490821 8.003588 9.344964 5.186588 2.510782 6.039638 3.627436 3.073459 1.400527 6.570057 5.394175 7.003911 2.408293 7.215379 0.000000 10.362660 9.318244 10.445161 6.239599 4.012310 4.151322 2.388112 6.558094 6.961811 2.789919 4.820228 5.070693 5.045676 3.708007 6.153742 2.407741 1.363010 5.494354 7.137018 1.404254 6.704734 0.000000 2.377003 2.383700 2.378089 4.172993 4.958172 5.798246 6.095580 7.586418 9.331539 6.503980 3.781448 6.723456 4.407617 4.773369 2.420734 7.885748 7.150769 7.259440 1.392063 8.725137 2.770181 8.401516 0.000000 4.195568 4.776777 4.336068 4.936555 4.229735 6.098094 5.851609 8.986807 10.451171 6.546500 3.794016 7.241830 4.812752 4.403816 2.431971 7.939946 6.712501 8.149113 2.787938 8.591153 1.394131 8.043996 2.401092 0.000000 2.851790 3.649573 3.076041 5.023003 5.063823 6.522455 6.549334 8.814046 10.455472 7.122375 4.300986 7.548082 5.139679 5.117352 2.817075 8.529709 7.500148 8.270954 2.428466 9.276999 2.415825 8.816444 1.397215 1.390856 0.000000 8.244309 6.296898 7.606574 3.555020 6.114409 2.952941 4.533837 1.339823 2.727760 3.565691 4.502849 2.552689 3.472387 5.011692 5.508299 3.857055 5.517001 1.391980 5.431514 4.982654 6.847580 5.732982 6.705367 7.897386 7.846682 0.000000 10.338403 8.411927 9.427601 4.772680 7.553885 3.726629 5.530432 2.723551 1.338735 4.220456 5.977473 2.522512 4.736869 6.376223 7.159381 3.875686 6.368490 1.391898 7.320369 5.010165 8.361762 6.183175 8.613192 9.515420 9.637482 2.361403 0.000000 1.359576 1.353070 1.365143 4.959923 6.279036 6.761505 7.274982 7.787234 9.669095 7.561468 5.009450 7.506911 5.408332 6.045115 3.794899 8.891430 8.349099 7.820691 2.506243 9.788005 4.268661 9.546989 1.498773 3.767466 2.492508 7.104203 9.109942 0.000000 10.123210 8.048711 9.442358 5.680719 8.221526 4.983713 6.457081 1.335488 1.335874 5.387893 6.760366 4.185170 5.700430 7.156000 7.773272 5.160008 7.210200 2.676468 7.607139 6.084456 9.118918 7.076176 8.815908 10.149258 10.024526 2.271946 2.269032 9.021205 0.000000 8.401698 6.779835 7.257405 2.205055 5.932748 2.061855 4.400551 4.234366 4.251309 3.294131 3.881228 1.087530 2.479526 4.703774 4.850210 3.879870 5.636326 2.136445 5.168263 5.247235 5.878096 6.013147 6.377213 6.967609 7.193967 3.029231 3.053178 7.094688 4.651926 0.000000 9.735570 8.166516 8.800086 3.590845 5.972252 2.101695 3.971308 4.528499 3.985710 2.660176 4.448289 1.088898 3.277550 4.784213 5.725563 2.646773 4.927275 2.153239 6.318678 3.949363 6.650591 4.949006 7.623769 7.904598 8.343369 3.411603 2.657027 8.488204 4.679037 1.750038 0.000000 10.438214 8.890271 9.891635 4.858266 5.672844 2.689863 3.366545 4.446371 3.999688 2.159441 4.876362 2.503319 4.108993 4.655893 6.337499 1.077685 3.823341 2.714919 7.022294 2.126406 7.270405 3.384598 8.406206 8.618556 9.132169 3.585447 3.016751 9.319528 4.552862 3.555945 2.091751 0.000000 8.924275 8.257299 9.286539 5.939940 2.190869 4.419378 2.066378 7.275391 8.205656 3.318077 3.891445 5.743098 4.707526 2.506415 4.886120 3.820787 1.078100 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7.202715 8.514244 5.351655 9.462364 6.030583 6.558886 7.080774 4.691579 4.287786 7.907459 0.000000 11.137167 10.183474 11.350781 7.296808 4.617859 5.231381 3.359828 7.437438 7.811789 3.870439 5.758831 6.132369 6.090154 4.545578 7.020236 3.396644 2.116698 6.501365 8.021709 2.177482 7.470227 1.080896 9.239731 8.771858 9.589113 6.703629 7.109408 10.398072 7.913403 7.085341 5.961802 4.291001 2.496504 7.983068 2.522679 6.963657 0.000000 4.877774 5.741858 5.099444 5.874374 4.768916 6.936338 6.532619 10.021287 11.421982 7.305257 4.659326 8.097392 5.712482 5.104797 3.409851 8.670345 7.278800 9.088285 3.871486 9.242092 2.149803 8.611616 3.386122 1.083569 2.146506 8.904487 10.441293 4.636986 11.166426 7.820676 8.680700 9.385108 6.867658 4.952853 10.314194 2.469297 9.270253 0.000000 2.627984 4.000135 3.057581 5.999697 6.044388 7.589209 7.618692 9.737508 11.422921 8.205553 5.384283 8.576978 6.195530 6.175168 3.900372 9.612763 8.536902 9.277013 3.409123 10.352496 3.400781 9.864199 2.158931 2.154778 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0.2409907 0.1026265 0.0789018 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= 1.08D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.82D-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 -1439.42871542057 -1439.42871542051 0.000000000058 -1439.42871542 2 1.433907825804e+03 -8.703219700215e+03 3.162252113607e+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. PT895.200S Thu Sep 5 07:36:35 2024 -24.72207 -24.71912 -24.71664 -19.10789 -19.10435 -14.42451 -14.39405 -14.33137 -14.33133 -10.43592 -10.30690 -10.29682 -10.29528 -10.24595 -10.24450 -10.23025 -10.23007 -10.22810 -10.21601 -10.20795 -10.20742 -10.20585 -10.20062 -10.19984 -10.19049 -10.18996 -10.18615 -10.18450 -10.18345 -1.32360 -1.23809 -1.23263 -1.07861 -1.05596 -1.02148 -0.99957 -0.96598 -0.90183 -0.88328 -0.85767 -0.83122 -0.81523 -0.79790 -0.78602 -0.75701 -0.73015 -0.71282 -0.68773 -0.67807 -0.67043 -0.66060 -0.64513 -0.63813 -0.62535 -0.60270 -0.59666 -0.59000 -0.57286 -0.55218 -0.54412 -0.54204 -0.53164 -0.50905 -0.50450 -0.50125 -0.49022 -0.48522 -0.48325 -0.48138 -0.47081 -0.46624 -0.46238 -0.45804 -0.44923 -0.44462 -0.44043 -0.43925 -0.42893 -0.42670 -0.42297 -0.42140 -0.41587 -0.41481 -0.41240 -0.40955 -0.40016 -0.38965 -0.38171 -0.36536 -0.36131 -0.34679 -0.33014 -0.32780 -0.31751 -0.30453 -0.29017 -0.28203 -0.27866 -0.27097 -0.27067 -0.26155 -0.22611 -0.08405 -0.05754 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0.34451 0.34593 0.34811 0.34872 0.35662 0.35805 0.36243 0.36308 0.36694 0.37196 0.37430 0.38052 0.38286 0.38414 0.38629 0.39267 0.39632 0.40117 0.40504 0.40566 0.41250 0.42173 0.42356 0.42877 0.43863 0.44208 0.44899 0.45119 0.45864 0.46676 0.47264 0.47705 0.48546 0.49550 0.50153 0.50647 0.51439 0.51919 0.52653 0.53277 0.53822 0.54311 0.54740 0.55077 0.55608 0.56606 0.57153 0.57470 0.57715 0.58184 0.59220 0.59654 0.59993 0.60191 0.60474 0.61754 0.61871 0.62355 0.62734 0.63034 0.63892 0.64221 0.65008 0.65108 0.65559 0.66013 0.66409 0.66473 0.67248 0.67470 0.68557 0.68762 0.69927 0.70164 0.70284 0.70510 0.71234 0.71851 0.72185 0.72431 0.72823 0.73486 0.73808 0.74320 0.74432 0.74781 0.75243 0.75792 0.76276 0.76700 0.77423 0.78008 0.78492 0.78954 0.79170 0.80585 0.80733 0.81369 0.82467 0.82805 0.83615 0.84482 0.85118 0.85315 0.85633 0.86641 0.87042 0.87947 0.88072 0.88461 0.89242 0.89769 0.90922 0.91113 0.92160 0.92723 0.93615 0.94247 0.94739 0.95079 0.95438 0.95819 0.96471 0.96665 0.97252 0.97834 0.98557 0.99290 0.99926 1.00878 1.01410 1.03057 1.04060 1.04317 1.04772 1.05306 1.06228 1.06504 1.07236 1.07676 1.08215 1.08325 1.08618 1.09161 1.09883 1.10907 1.11434 1.12632 1.13407 1.14308 1.15378 1.15415 1.15738 1.16335 1.18190 1.19663 1.20550 1.21236 1.22611 1.23141 1.24948 1.26528 1.27486 1.27945 1.29125 1.29853 1.31663 1.33193 1.33713 1.34707 1.35617 1.36542 1.37889 1.38761 1.39127 1.40077 1.40907 1.41300 1.41723 1.42594 1.43965 1.45251 1.45869 1.46831 1.47204 1.47952 1.48379 1.49000 1.49449 1.49803 1.50597 1.51724 1.52525 1.52710 1.53543 1.54097 1.54856 1.54980 1.55798 1.56116 1.56366 1.57268 1.57858 1.58701 1.58876 1.59682 1.60432 1.61392 1.61802 1.62528 1.63618 1.65253 1.65576 1.66067 1.67631 1.68588 1.69130 1.70692 1.71729 1.72511 1.72833 1.73389 1.73982 1.75093 1.75920 1.76458 1.76918 1.77727 1.78992 1.79171 1.79635 1.80560 1.80897 1.81894 1.82567 1.82794 1.84063 1.84314 1.85496 1.87547 1.88196 1.88512 1.89374 1.91614 1.91787 1.93013 1.93408 1.94410 1.94513 1.95113 1.95892 1.96280 1.96672 1.98419 1.98889 1.99839 2.00579 2.01131 2.01869 2.02226 2.03612 2.05666 2.06312 2.06740 2.07048 2.08113 2.08633 2.10522 2.11454 2.12339 2.13286 2.16639 2.17427 2.17838 2.18746 2.19551 2.21102 2.21655 2.22425 2.24135 2.24911 2.26781 2.28804 2.29928 2.31657 2.32380 2.33724 2.35614 2.36832 2.37531 2.40578 2.40952 2.41645 2.42094 2.42874 2.45145 2.45298 2.45883 2.47461 2.49582 2.50401 2.52287 2.53315 2.55066 2.57741 2.60426 2.61762 2.62839 2.63768 2.65984 2.67122 2.68184 2.68814 2.70152 2.70646 2.71279 2.72256 2.72913 2.74064 2.74602 2.75151 2.76054 2.76734 2.77346 2.77576 2.78415 2.79183 2.79256 2.80739 2.81258 2.81750 2.82487 2.83133 2.84049 2.84378 2.85507 2.85725 2.86363 2.86988 2.88100 2.88631 2.88781 2.89506 2.90479 2.91396 2.92122 2.92708 2.93203 2.94158 2.94338 2.95280 2.95842 2.96067 2.96850 2.98172 2.99431 3.00606 3.01402 3.03521 3.05016 3.05643 3.07459 3.10489 3.11151 3.20291 3.22021 3.24189 3.25804 3.28904 3.29301 3.32471 3.34201 3.34771 3.35866 3.37930 3.39230 3.41221 3.42528 3.44471 3.48692 3.49431 3.50442 3.52514 3.56262 3.57414 3.57977 3.59644 3.60939 3.62465 3.64109 3.66659 3.67454 3.69466 3.71021 3.73306 3.74343 3.74751 3.75835 3.76701 3.77450 3.77669 3.78554 3.79604 3.82452 3.87089 3.87732 3.90227 3.91282 3.92328 3.93047 3.94188 3.95535 3.97037 3.99418 4.02504 4.02995 4.04666 4.10309 4.11898 4.15371 4.15685 4.16937 4.17340 4.19759 4.27521 4.28765 4.37867 4.40649 4.43151 4.49228 4.70670 4.84997 4.89664 4.89853 4.91624 4.92816 4.95743 5.07742 5.11907 5.13604 5.26292 5.26858 5.29949 5.35035 5.79114 5.82696 6.30880 6.35167 6.36984 6.37458 6.38800 6.41528 6.47153 6.70482 6.74298 23.50438 23.62840 23.69367 23.75844 23.79815 23.87569 23.91819 23.93805 23.94463 23.94648 23.95403 23.96715 23.99453 24.03821 24.08124 24.09207 24.10328 24.11360 24.16760 24.18220 35.55058 35.60859 35.61923 35.64122 50.04840 50.06993 66.74558 66.76752 66.81987 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 -0.120960 -0.156223 -0.099975 -0.422595 -0.456166 0.297481 0.107094 -0.176128 -0.172661 -0.297314 0.820907 -1.148007 -0.745410 -0.581915 1.719261 0.138606 0.357571 1.142864 -0.826062 -0.356675 -0.372972 -0.366593 -0.725162 -0.375265 -0.168353 -0.199948 -0.398181 0.975955 0.011414 0.255659 0.239871 0.212584 0.217991 0.190047 0.198463 0.170796 0.192457 0.172154 0.180068 0.205259 0.180268 0.179800 -0.00000 14.0388 8.0391 2.1664 16.3221 -143.2486 -173.5202 -168.0837 18.9367 -0.3391 -0.5841 18.3689 -11.9027 -6.4662 18.9367 -0.3391 -0.5841 79.0858 43.6359 0.1922 26.6392 202.3695 38.5554 15.4945 3.3942 -4.9282 -44.8782 -10950.8042 -4594.4368 -938.1001 513.0020 -121.6825 526.6547 -16.5419 124.5790 -28.9439 -2635.6610 -1955.4394 -904.4062 -33.6830 -178.0036 51.1229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Triflumezopyrim CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4287154 RMSD=4.603e-10 Dipole=-4.9500649,-3.3897699,2.2897903 Quadrupole=8.5742093,-3.4415547,-5.1326546,15.7261393,-6.2658653,0.1057531 PG=C01 [X(C20H13F3N4O2)] 0 5.4102172859 1.4738970753 -1.9697271864 0 3.3634249943 2.1645621246 -2.2173232922 0 4.6040789096 2.9816130861 -0.6316206427 0 -0.0618103077 1.3489525212 1.0462344631 0 0.948340088 -3.2173809745 0.3914615331 0 -1.7189874238 -0.2281434834 1.0371507203 0 -1.2392062406 -2.4957213626 0.6312574558 0 -3.4311346882 1.7834187818 -2.3158139239 0 -5.3685595664 2.2230596867 -0.9934699263 0 -2.1592101849 -1.5018388354 0.8387482538 0 0.5946618968 -0.8967691695 0.7195460698 0 -2.6970648838 0.8477746754 1.2811374005 0 -0.3485933772 0.1464194029 0.9309858681 0 0.2198621415 -2.2350731376 0.5794749421 0 2.034303873 -0.5486230197 0.6287931572 0 -3.5269173838 -1.8414905363 0.8383998812 0 -1.6379261817 -3.7940130644 0.4406435541 0 -3.4034029843 1.3137695154 0.0314810805 0 2.4714178564 0.4347807868 -0.2678973414 0 -3.9180255625 -3.1451742607 0.6452605169 0 2.9845692923 -1.1953642012 1.4289172399 0 -2.9545194123 -4.1466726757 0.4437974697 0 3.8240815207 0.7524235151 -0.353004252 0 4.3375520233 -0.871188122 1.3397670694 0 4.768281422 0.1063278113 0.4490286898 0 -2.7989874557 1.3366913482 -1.2222188223 0 -4.7177188161 1.7688827934 0.0846486857 0 4.2879304684 1.8274890449 -1.2886314993 0 -4.6847999519 2.2092052032 -2.1410059494 0 -2.1378597709 1.6736152668 1.7147242701 0 -3.4131451231 0.517995874 2.0322527537 0 -4.2712271417 -1.0758547495 0.9840365498 0 -0.8305220145 -4.492161908 0.2890316736 0 1.7544720662 0.9409828201 -0.8996902199 0 -4.9725476831 -3.3911499623 0.6462921882 0 2.6607366226 -1.9553664396 2.1293291347 0 -3.2303412986 -5.1802018721 0.2886346157 0 5.0570180725 -1.3811954852 1.9693560984 0 5.818288632 0.3628440301 0.3766190553 0 -1.7831825515 0.9831801975 -1.3616032948 0 -5.2633896625 1.763764846 1.0232182318 0 -5.2016603939 2.576147034 -3.020387646 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4102,1.4739,-1.9697;3.3634,2.1646,-2.2173;4.6041,2.9816,-.6316;-.0618,1.349,1.0462;.9483,-3.2174,.3915;-1.719,-.2281,1.0372;-1.2392,-2.4957,.6313;-3.4311,1.7834,-2.3158;-5.3686,2.2231,-.9935;-2.1592,-1.5018,.8387;.5947,-.8968,.7195;-2.6971,.8478,1.2811;-.3486,.1464,.931;.2199,-2.2351,.5795;2.0343,-.5486,.6288;-3.5269,-1.8415,.8384;-1.6379,-3.794,.4406;-3.4034,1.3138,.0315;2.4714,.4348,-.2679;-3.918,-3.1452,.6453;2.9846,-1.1954,1.4289;-2.9545,-4.1467,.4438;3.8241,.7524,-.353;4.3376,-.8712,1.3398;4.7683,.1063,.449;-2.799,1.3367,-1.2222;-4.7177,1.7689,.0846;4.2879,1.8275,-1.2886;-4.6848,2.2092,-2.141;-2.1379,1.6736,1.7147;-3.4131,.518,2.0323;-4.2712,-1.0759,.984;-.8305,-4.4922,.289;1.7545,.941,-.8997;-4.9725,-3.3912,.6463;2.6607,-1.9554,2.1293;-3.2303,-5.1802,.2886;5.057,-1.3812,1.9694;5.8183,.3628,.3766;-1.7832,.9832,-1.3616;-5.2634,1.7638,1.0232;-5.2017,2.5761,-3.0204; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Triflumezopyrim CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2667.6654767022 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 -0.0459066843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.174323 0.000000 2.171082 2.172843 0.000000 6.249378 4.800861 5.220278 0.000000 6.891419 6.450093 7.269020 4.722344 0.000000 7.922362 6.492115 7.284813 2.287695 4.057966 0.000000 8.169322 7.142609 8.108023 4.042275 2.315956 2.353051 0.000000 8.853535 6.805954 8.296797 4.779590 7.177544 4.268513 5.639222 0.000000 10.848795 8.817528 10.007990 5.752047 8.451015 4.842643 6.477514 2.386523 0.000000 8.604578 7.299422 8.246539 3.545299 3.577711 1.362153 1.370132 4.728845 5.247077 0.000000 6.003484 5.065866 5.739593 2.362403 2.370225 2.429178 2.434649 5.709979 6.944621 2.822079 0.000000 8.757178 7.120582 7.843380 2.692754 5.532268 1.474369 3.704951 3.788449 3.768572 2.450649 3.767530 0.000000 6.583330 5.269139 5.916842 1.241617 3.645309 1.424622 2.804271 4.766921 5.763335 2.450224 1.422209 2.475848 0.000000 6.869838 6.087763 6.921122 3.625251 1.237319 2.827786 1.483071 6.153109 7.319806 2.502966 1.396837 4.301714 2.473501 0.000000 4.715897 4.150701 4.544772 2.858102 2.891005 3.789018 3.808814 6.631753 8.069470 4.305608 1.483917 4.976076 2.500521 2.477649 0.000000 9.937291 8.535966 9.567465 4.714774 4.703271 2.431255 2.388420 4.806059 4.823688 1.409250 4.230135 2.849003 3.749947 3.776282 5.713372 0.000000 9.123436 8.220883 9.274777 5.413038 2.650226 3.616327 1.371449 6.474674 7.223536 2.384174 3.668277 4.834708 4.174904 2.429186 4.904409 2.745695 0.000000 9.039379 7.181290 8.206167 3.492450 6.292740 2.495220 4.422183 2.393979 2.395657 3.182349 4.620004 1.509207 3.391707 5.101238 5.778749 3.259147 5.419757 0.000000 3.551412 2.754647 3.341690 2.996648 4.011584 4.438707 4.813009 6.391628 8.074010 5.139832 2.504053 5.411403 3.077814 3.593837 1.400787 6.510402 5.938976 5.947753 0.000000 10.732665 9.455539 10.573278 5.935348 4.873514 3.674019 2.756458 5.770273 5.797191 2.414833 5.042340 4.223592 4.863854 4.237302 6.494042 1.374722 2.379435 4.530314 7.380713 0.000000 4.955755 4.972696 4.931102 3.987533 3.051409 4.817929 4.490821 8.003588 9.344964 5.186588 2.510782 6.039638 3.627436 3.073459 1.400527 6.570057 5.394175 7.003911 2.408293 7.215379 0.000000 10.362660 9.318244 10.445161 6.239599 4.012310 4.151322 2.388112 6.558094 6.961811 2.789919 4.820228 5.070693 5.045676 3.708007 6.153742 2.407741 1.363010 5.494354 7.137018 1.404254 6.704734 0.000000 2.377003 2.383700 2.378089 4.172993 4.958172 5.798246 6.095580 7.586418 9.331539 6.503980 3.781448 6.723456 4.407617 4.773369 2.420734 7.885748 7.150769 7.259440 1.392063 8.725137 2.770181 8.401516 0.000000 4.195568 4.776777 4.336068 4.936555 4.229735 6.098094 5.851609 8.986807 10.451171 6.546500 3.794016 7.241830 4.812752 4.403816 2.431971 7.939946 6.712501 8.149113 2.787938 8.591153 1.394131 8.043996 2.401092 0.000000 2.851790 3.649573 3.076041 5.023003 5.063823 6.522455 6.549334 8.814046 10.455472 7.122375 4.300986 7.548082 5.139679 5.117352 2.817075 8.529709 7.500148 8.270954 2.428466 9.276999 2.415825 8.816444 1.397215 1.390856 0.000000 8.244309 6.296898 7.606574 3.555020 6.114409 2.952941 4.533837 1.339823 2.727760 3.565691 4.502849 2.552689 3.472387 5.011692 5.508299 3.857055 5.517001 1.391980 5.431514 4.982654 6.847580 5.732982 6.705367 7.897386 7.846682 0.000000 10.338403 8.411927 9.427601 4.772680 7.553885 3.726629 5.530432 2.723551 1.338735 4.220456 5.977473 2.522512 4.736869 6.376223 7.159381 3.875686 6.368490 1.391898 7.320369 5.010165 8.361762 6.183175 8.613192 9.515420 9.637482 2.361403 0.000000 1.359576 1.353070 1.365143 4.959923 6.279036 6.761505 7.274982 7.787234 9.669095 7.561468 5.009450 7.506911 5.408332 6.045115 3.794899 8.891430 8.349099 7.820691 2.506243 9.788005 4.268661 9.546989 1.498773 3.767466 2.492508 7.104203 9.109942 0.000000 10.123210 8.048711 9.442358 5.680719 8.221526 4.983713 6.457081 1.335488 1.335874 5.387893 6.760366 4.185170 5.700430 7.156000 7.773272 5.160008 7.210200 2.676468 7.607139 6.084456 9.118918 7.076176 8.815908 10.149258 10.024526 2.271946 2.269032 9.021205 0.000000 8.401698 6.779835 7.257405 2.205055 5.932748 2.061855 4.400551 4.234366 4.251309 3.294131 3.881228 1.087530 2.479526 4.703774 4.850210 3.879870 5.636326 2.136445 5.168263 5.247235 5.878096 6.013147 6.377213 6.967609 7.193967 3.029231 3.053178 7.094688 4.651926 0.000000 9.735570 8.166516 8.800086 3.590845 5.972252 2.101695 3.971308 4.528499 3.985710 2.660176 4.448289 1.088898 3.277550 4.784213 5.725563 2.646773 4.927275 2.153239 6.318678 3.949363 6.650591 4.949006 7.623769 7.904598 8.343369 3.411603 2.657027 8.488204 4.679037 1.750038 0.000000 10.438214 8.890271 9.891635 4.858266 5.672844 2.689863 3.366545 4.446371 3.999688 2.159441 4.876362 2.503319 4.108993 4.655893 6.337499 1.077685 3.823341 2.714919 7.022294 2.126406 7.270405 3.384598 8.406206 8.618556 9.132169 3.585447 3.016751 9.319528 4.552862 3.555945 2.091751 0.000000 8.924275 8.257299 9.286539 5.939940 2.190869 4.419378 2.066378 7.275391 8.205656 3.318077 3.891445 5.743098 4.707526 2.506415 4.886120 3.820787 1.078100 6.355697 5.957159 3.387322 5.169443 2.157471 7.041535 6.397225 7.246952 6.335161 7.372432 8.284055 8.103633 6.462085 5.900038 4.898228 0.000000 3.846225 2.412889 3.515152 2.692943 4.428195 4.145254 4.807998 5.441105 7.238100 4.930158 2.710059 4.957911 2.899240 3.824956 2.152555 6.217410 5.977043 5.254496 1.081394 7.159664 3.391096 7.061430 2.148884 3.869294 3.405692 4.581987 6.598757 2.712117 6.679332 4.745752 5.956465 6.627602 6.133051 0.000000 11.760699 10.418957 11.573977 6.836949 5.928916 4.554452 3.839252 6.158424 5.862166 3.394319 6.100912 4.852765 5.828928 5.319972 7.561497 2.127956 3.365158 4.997647 8.419389 1.082831 8.291543 2.164314 9.774890 9.670009 10.351571 5.528850 5.196760 10.804378 6.262253 5.901597 4.431032 2.442645 4.300725 8.149247 0.000000 6.010138 6.030006 5.981069 4.416320 2.746847 4.833026 4.212571 8.417167 9.575005 5.010307 2.716023 6.105986 3.861295 2.904850 2.150105 6.321909 4.970994 7.201528 3.390478 6.848227 1.083073 6.258909 3.853242 2.147222 3.393485 7.202715 8.514244 5.351655 9.462364 6.030583 6.558886 7.080774 4.691579 4.287786 7.907459 0.000000 11.137167 10.183474 11.350781 7.296808 4.617859 5.231381 3.359828 7.437438 7.811789 3.870439 5.758831 6.132369 6.090154 4.545578 7.020236 3.396644 2.116698 6.501365 8.021709 2.177482 7.470227 1.080896 9.239731 8.771858 9.589113 6.703629 7.109408 10.398072 7.913403 7.085341 5.961802 4.291001 2.496504 7.983068 2.522679 6.963657 0.000000 4.877774 5.741858 5.099444 5.874374 4.768916 6.936338 6.532619 10.021287 11.421982 7.305257 4.659326 8.097392 5.712482 5.104797 3.409851 8.670345 7.278800 9.088285 3.871486 9.242092 2.149803 8.611616 3.386122 1.083569 2.146506 8.904487 10.441293 4.636986 11.166426 7.820676 8.680700 9.385108 6.867658 4.952853 10.314194 2.469297 9.270253 0.000000 2.627984 4.000135 3.057581 5.999697 6.044388 7.589209 7.618692 9.737508 11.422921 8.205553 5.384283 8.576978 6.195530 6.175168 3.900372 9.612763 8.536902 9.277013 3.409123 10.352496 3.400781 9.864199 2.158931 2.154778 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8.093192 8.685614 6.100043 8.078235 3.760483 8.428391 6.915071 10.051615 7.889647 9.586705 11.040455 10.841430 3.246921 3.244553 9.675319 1.084022 5.711630 5.741424 5.498930 8.945395 7.453784 7.007544 10.434150 8.660062 12.074709 11.742131 4.120085 4.124867 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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0.2409907 0.1026265 0.0789018 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= 1.08D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.82D-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 -1439.42871542056 -1439.42871542072 -0.000000000154 -1439.42871542 2 1.433907825805e+03 -8.703219700215e+03 3.162252113607e+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 3.3315 372.16 0.2064 0.000 102 103 0.70229 -1439.30628534 2 Singlet-A 4.0788 303.97 0.0003 0.000 101 103 0.12877 102 104 0.68269 102 105 -0.12107 3 Singlet-A 4.1100 301.66 0.0295 0.000 101 103 -0.47563 102 104 0.17742 102 105 0.47893 4 Singlet-A 4.3489 285.09 0.1027 0.000 99 103 -0.10769 101 103 0.28499 102 105 0.32454 102 106 -0.11227 102 107 0.51037 5 Singlet-A 4.4065 281.37 0.0634 0.000 100 103 -0.14714 100 104 0.37809 101 103 0.29739 102 105 0.28124 102 107 -0.34898 102 108 0.13436 6 Singlet-A 4.4116 281.04 0.0195 0.000 100 103 -0.17777 100 104 0.53739 101 103 -0.21861 102 105 -0.21391 102 107 0.22549 7 Singlet-A 4.5182 274.41 0.0127 0.000 98 103 0.15710 99 103 0.11523 102 106 0.65001 102 107 0.11188 102 108 0.11337 8 Singlet-A 4.5435 272.88 0.0062 0.000 96 103 -0.12470 97 103 0.23954 98 103 0.36733 99 103 0.44509 100 103 -0.12874 102 106 -0.21708 9 Singlet-A 4.5638 271.67 0.0002 0.000 99 103 0.16031 100 103 0.62813 100 104 0.22844 100 106 0.14752 10 Singlet-A 4.5767 270.90 0.0060 0.000 95 103 -0.14867 96 103 0.21137 97 103 -0.23689 98 103 -0.36630 99 103 0.41748 100 103 -0.10274 102 107 0.15536 102 108 0.15485 PT28603.700S Thu Sep 5 08:38:53 2024 -24.72207 -24.71912 -24.71664 -19.10789 -19.10435 -14.42451 -14.39405 -14.33137 -14.33133 -10.43592 -10.30690 -10.29682 -10.29528 -10.24595 -10.24450 -10.23025 -10.23007 -10.22810 -10.21601 -10.20795 -10.20742 -10.20585 -10.20062 -10.19984 -10.19049 -10.18996 -10.18615 -10.18450 -10.18345 -1.32360 -1.23809 -1.23263 -1.07861 -1.05596 -1.02148 -0.99957 -0.96598 -0.90183 -0.88328 -0.85767 -0.83122 -0.81523 -0.79790 -0.78602 -0.75701 -0.73015 -0.71282 -0.68773 -0.67807 -0.67043 -0.66060 -0.64513 -0.63813 -0.62535 -0.60270 -0.59666 -0.59000 -0.57286 -0.55218 -0.54412 -0.54204 -0.53164 -0.50905 -0.50450 -0.50125 -0.49022 -0.48522 -0.48325 -0.48138 -0.47081 -0.46624 -0.46238 -0.45804 -0.44923 -0.44462 -0.44043 -0.43925 -0.42893 -0.42670 -0.42297 -0.42140 -0.41587 -0.41481 -0.41240 -0.40955 -0.40016 -0.38965 -0.38171 -0.36536 -0.36131 -0.34679 -0.33014 -0.32780 -0.31751 -0.30453 -0.29017 -0.28203 -0.27866 -0.27097 -0.27067 -0.26155 -0.22611 -0.08405 -0.05754 -0.04619 -0.04203 -0.03752 -0.02561 -0.01228 0.00025 0.01120 0.01522 0.02170 0.02451 0.02822 0.03383 0.03795 0.04180 0.04509 0.04619 0.05071 0.05364 0.05424 0.06040 0.06407 0.06582 0.06849 0.07263 0.07659 0.08245 0.08460 0.08561 0.08738 0.09244 0.10156 0.10255 0.10439 0.10808 0.10941 0.11140 0.11326 0.11510 0.11803 0.12278 0.12496 0.13034 0.13138 0.13338 0.13569 0.13991 0.14268 0.14666 0.14925 0.15132 0.15378 0.15528 0.15887 0.16140 0.16243 0.16550 0.16887 0.17080 0.17132 0.17571 0.17767 0.18153 0.18322 0.18641 0.18968 0.19201 0.19408 0.19520 0.20035 0.20184 0.20396 0.20428 0.20638 0.20806 0.21142 0.21641 0.21780 0.22066 0.22249 0.22625 0.22775 0.22853 0.23034 0.23242 0.23360 0.23500 0.23990 0.24353 0.24703 0.24843 0.24909 0.25064 0.25476 0.25940 0.26211 0.26307 0.26354 0.26598 0.26796 0.27002 0.27222 0.27469 0.27692 0.28083 0.28131 0.28430 0.28742 0.28995 0.29435 0.29691 0.29934 0.30205 0.30370 0.30745 0.31191 0.31414 0.32069 0.32370 0.32566 0.32823 0.33234 0.33601 0.33883 0.34080 0.34451 0.34593 0.34811 0.34872 0.35662 0.35805 0.36243 0.36308 0.36694 0.37196 0.37430 0.38052 0.38286 0.38414 0.38629 0.39267 0.39632 0.40117 0.40504 0.40566 0.41250 0.42173 0.42356 0.42877 0.43863 0.44208 0.44899 0.45119 0.45864 0.46676 0.47264 0.47705 0.48546 0.49550 0.50153 0.50647 0.51439 0.51919 0.52653 0.53277 0.53822 0.54311 0.54740 0.55077 0.55608 0.56606 0.57153 0.57470 0.57715 0.58184 0.59220 0.59654 0.59993 0.60191 0.60474 0.61754 0.61871 0.62355 0.62734 0.63034 0.63892 0.64221 0.65008 0.65108 0.65559 0.66013 0.66409 0.66473 0.67248 0.67470 0.68557 0.68762 0.69927 0.70164 0.70284 0.70510 0.71234 0.71851 0.72185 0.72431 0.72823 0.73486 0.73808 0.74320 0.74432 0.74781 0.75243 0.75792 0.76276 0.76700 0.77423 0.78008 0.78492 0.78954 0.79170 0.80585 0.80733 0.81369 0.82467 0.82805 0.83615 0.84482 0.85118 0.85315 0.85633 0.86641 0.87042 0.87947 0.88072 0.88461 0.89242 0.89769 0.90922 0.91113 0.92160 0.92723 0.93615 0.94247 0.94739 0.95079 0.95438 0.95819 0.96471 0.96665 0.97252 0.97834 0.98557 0.99290 0.99926 1.00878 1.01410 1.03057 1.04060 1.04317 1.04772 1.05306 1.06228 1.06504 1.07236 1.07676 1.08215 1.08325 1.08618 1.09161 1.09883 1.10907 1.11434 1.12632 1.13407 1.14308 1.15378 1.15415 1.15738 1.16335 1.18190 1.19663 1.20550 1.21236 1.22611 1.23141 1.24948 1.26528 1.27486 1.27945 1.29125 1.29853 1.31663 1.33193 1.33713 1.34707 1.35617 1.36542 1.37889 1.38761 1.39127 1.40077 1.40907 1.41300 1.41723 1.42594 1.43965 1.45251 1.45869 1.46831 1.47204 1.47952 1.48379 1.49000 1.49449 1.49803 1.50597 1.51724 1.52525 1.52710 1.53543 1.54097 1.54856 1.54980 1.55798 1.56116 1.56366 1.57268 1.57858 1.58701 1.58876 1.59682 1.60432 1.61392 1.61802 1.62528 1.63618 1.65253 1.65576 1.66067 1.67631 1.68588 1.69130 1.70692 1.71729 1.72511 1.72833 1.73389 1.73982 1.75093 1.75920 1.76458 1.76918 1.77727 1.78992 1.79171 1.79635 1.80560 1.80897 1.81894 1.82567 1.82794 1.84063 1.84314 1.85496 1.87547 1.88196 1.88512 1.89374 1.91614 1.91787 1.93013 1.93408 1.94410 1.94513 1.95113 1.95892 1.96280 1.96672 1.98419 1.98889 1.99839 2.00579 2.01131 2.01869 2.02226 2.03612 2.05666 2.06312 2.06740 2.07048 2.08113 2.08633 2.10522 2.11454 2.12339 2.13286 2.16639 2.17427 2.17838 2.18746 2.19551 2.21102 2.21655 2.22425 2.24135 2.24911 2.26781 2.28804 2.29928 2.31657 2.32380 2.33724 2.35614 2.36832 2.37531 2.40578 2.40952 2.41645 2.42094 2.42874 2.45145 2.45298 2.45883 2.47461 2.49582 2.50401 2.52287 2.53315 2.55066 2.57741 2.60426 2.61762 2.62839 2.63768 2.65984 2.67122 2.68184 2.68814 2.70152 2.70646 2.71279 2.72256 2.72913 2.74064 2.74602 2.75151 2.76054 2.76734 2.77346 2.77576 2.78415 2.79183 2.79256 2.80739 2.81258 2.81750 2.82487 2.83133 2.84049 2.84378 2.85507 2.85725 2.86363 2.86988 2.88100 2.88631 2.88781 2.89506 2.90479 2.91396 2.92122 2.92708 2.93203 2.94158 2.94338 2.95280 2.95842 2.96067 2.96850 2.98172 2.99431 3.00606 3.01402 3.03521 3.05016 3.05643 3.07459 3.10489 3.11151 3.20291 3.22021 3.24189 3.25804 3.28904 3.29301 3.32471 3.34201 3.34771 3.35866 3.37930 3.39230 3.41221 3.42528 3.44471 3.48692 3.49431 3.50442 3.52514 3.56262 3.57414 3.57977 3.59644 3.60939 3.62465 3.64109 3.66659 3.67454 3.69466 3.71021 3.73306 3.74343 3.74751 3.75835 3.76701 3.77450 3.77669 3.78554 3.79604 3.82452 3.87089 3.87732 3.90227 3.91282 3.92328 3.93047 3.94188 3.95535 3.97037 3.99418 4.02504 4.02995 4.04666 4.10309 4.11898 4.15371 4.15685 4.16937 4.17340 4.19759 4.27521 4.28765 4.37867 4.40649 4.43151 4.49228 4.70670 4.84997 4.89664 4.89853 4.91624 4.92816 4.95743 5.07742 5.11907 5.13604 5.26292 5.26858 5.29949 5.35035 5.79114 5.82696 6.30880 6.35167 6.36984 6.37458 6.38800 6.41528 6.47153 6.70482 6.74298 23.50438 23.62840 23.69367 23.75844 23.79815 23.87569 23.91819 23.93805 23.94463 23.94648 23.95403 23.96715 23.99453 24.03821 24.08124 24.09207 24.10328 24.11360 24.16760 24.18220 35.55058 35.60859 35.61923 35.64122 50.04840 50.06993 66.74558 66.76752 66.81987 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 -0.120960 -0.156223 -0.099975 -0.422595 -0.456166 0.297481 0.107094 -0.176128 -0.172661 -0.297314 0.820907 -1.148007 -0.745410 -0.581915 1.719261 0.138606 0.357571 1.142864 -0.826062 -0.356675 -0.372972 -0.366593 -0.725163 -0.375265 -0.168353 -0.199948 -0.398181 0.975955 0.011414 0.255659 0.239871 0.212584 0.217991 0.190047 0.198463 0.170796 0.192457 0.172154 0.180068 0.205259 0.180268 0.179800 -0.00000 14.0388 8.0391 2.1664 16.3221 -143.2486 -173.5202 -168.0837 18.9367 -0.3391 -0.5841 18.3689 -11.9027 -6.4662 18.9367 -0.3391 -0.5841 79.0858 43.6359 0.1922 26.6392 202.3695 38.5554 15.4945 3.3942 -4.9282 -44.8782 -10950.8042 -4594.4368 -938.1001 513.0020 -121.6825 526.6547 -16.5419 124.5790 -28.9439 -2635.6610 -1955.4394 -904.4062 -33.6830 -178.0036 51.1229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-05T00:00:00.000 0 Electronicspectrum Triflumezopyrim CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4287154 RMSD=5.780e-10 PG=C01 [X(C20H13F3N4O2)] 0 5.4102172859 1.4738970753 -1.9697271864 0 3.3634249943 2.1645621246 -2.2173232922 0 4.6040789096 2.9816130861 -0.6316206427 0 -0.0618103077 1.3489525212 1.0462344631 0 0.948340088 -3.2173809745 0.3914615331 0 -1.7189874238 -0.2281434834 1.0371507203 0 -1.2392062406 -2.4957213626 0.6312574558 0 -3.4311346882 1.7834187818 -2.3158139239 0 -5.3685595664 2.2230596867 -0.9934699263 0 -2.1592101849 -1.5018388354 0.8387482538 0 0.5946618968 -0.8967691695 0.7195460698 0 -2.6970648838 0.8477746754 1.2811374005 0 -0.3485933772 0.1464194029 0.9309858681 0 0.2198621415 -2.2350731376 0.5794749421 0 2.034303873 -0.5486230197 0.6287931572 0 -3.5269173838 -1.8414905363 0.8383998812 0 -1.6379261817 -3.7940130644 0.4406435541 0 -3.4034029843 1.3137695154 0.0314810805 0 2.4714178564 0.4347807868 -0.2678973414 0 -3.9180255625 -3.1451742607 0.6452605169 0 2.9845692923 -1.1953642012 1.4289172399 0 -2.9545194123 -4.1466726757 0.4437974697 0 3.8240815207 0.7524235151 -0.353004252 0 4.3375520233 -0.871188122 1.3397670694 0 4.768281422 0.1063278113 0.4490286898 0 -2.7989874557 1.3366913482 -1.2222188223 0 -4.7177188161 1.7688827934 0.0846486857 0 4.2879304684 1.8274890449 -1.2886314993 0 -4.6847999519 2.2092052032 -2.1410059494 0 -2.1378597709 1.6736152668 1.7147242701 0 -3.4131451231 0.517995874 2.0322527537 0 -4.2712271417 -1.0758547495 0.9840365498 0 -0.8305220145 -4.492161908 0.2890316736 0 1.7544720662 0.9409828201 -0.8996902199 0 -4.9725476831 -3.3911499623 0.6462921882 0 2.6607366226 -1.9553664396 2.1293291347 0 -3.2303412986 -5.1802018721 0.2886346157 0 5.0570180725 -1.3811954852 1.9693560984 0 5.818288632 0.3628440301 0.3766190553 0 -1.7831825515 0.9831801975 -1.3616032948 0 -5.2633896625 1.763764846 1.0232182318 0 -5.2016603939 2.576147034 -3.020387646 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4102,1.4739,-1.9697;3.3634,2.1646,-2.2173;4.6041,2.9816,-.6316;-.0618,1.349,1.0462;.9483,-3.2174,.3915;-1.719,-.2281,1.0372;-1.2392,-2.4957,.6313;-3.4311,1.7834,-2.3158;-5.3686,2.2231,-.9935;-2.1592,-1.5018,.8387;.5947,-.8968,.7195;-2.6971,.8478,1.2811;-.3486,.1464,.931;.2199,-2.2351,.5795;2.0343,-.5486,.6288;-3.5269,-1.8415,.8384;-1.6379,-3.794,.4406;-3.4034,1.3138,.0315;2.4714,.4348,-.2679;-3.918,-3.1452,.6453;2.9846,-1.1954,1.4289;-2.9545,-4.1467,.4438;3.8241,.7524,-.353;4.3376,-.8712,1.3398;4.7683,.1063,.449;-2.799,1.3367,-1.2222;-4.7177,1.7689,.0846;4.2879,1.8275,-1.2886;-4.6848,2.2092,-2.141;-2.1379,1.6736,1.7147;-3.4131,.518,2.0323;-4.2712,-1.0759,.984;-.8305,-4.4922,.289;1.7545,.941,-.8997;-4.9725,-3.3912,.6463;2.6607,-1.9554,2.1293;-3.2303,-5.1802,.2886;5.057,-1.3812,1.9694;5.8183,.3628,.3766;-1.7832,.9832,-1.3616;-5.2634,1.7638,1.0232;-5.2017,2.5761,-3.0204; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Triflumezopyrim CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1422 A 1248 A 1248 1825 1422 102 102 2667.6654767022 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 -0.0459066843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.174323 0.000000 2.171082 2.172843 0.000000 6.249378 4.800861 5.220278 0.000000 6.891419 6.450093 7.269020 4.722344 0.000000 7.922362 6.492115 7.284813 2.287695 4.057966 0.000000 8.169322 7.142609 8.108023 4.042275 2.315956 2.353051 0.000000 8.853535 6.805954 8.296797 4.779590 7.177544 4.268513 5.639222 0.000000 10.848795 8.817528 10.007990 5.752047 8.451015 4.842643 6.477514 2.386523 0.000000 8.604578 7.299422 8.246539 3.545299 3.577711 1.362153 1.370132 4.728845 5.247077 0.000000 6.003484 5.065866 5.739593 2.362403 2.370225 2.429178 2.434649 5.709979 6.944621 2.822079 0.000000 8.757178 7.120582 7.843380 2.692754 5.532268 1.474369 3.704951 3.788449 3.768572 2.450649 3.767530 0.000000 6.583330 5.269139 5.916842 1.241617 3.645309 1.424622 2.804271 4.766921 5.763335 2.450224 1.422209 2.475848 0.000000 6.869838 6.087763 6.921122 3.625251 1.237319 2.827786 1.483071 6.153109 7.319806 2.502966 1.396837 4.301714 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3.051409 4.817929 4.490821 8.003588 9.344964 5.186588 2.510782 6.039638 3.627436 3.073459 1.400527 6.570057 5.394175 7.003911 2.408293 7.215379 0.000000 10.362660 9.318244 10.445161 6.239599 4.012310 4.151322 2.388112 6.558094 6.961811 2.789919 4.820228 5.070693 5.045676 3.708007 6.153742 2.407741 1.363010 5.494354 7.137018 1.404254 6.704734 0.000000 2.377003 2.383700 2.378089 4.172993 4.958172 5.798246 6.095580 7.586418 9.331539 6.503980 3.781448 6.723456 4.407617 4.773369 2.420734 7.885748 7.150769 7.259440 1.392063 8.725137 2.770181 8.401516 0.000000 4.195568 4.776777 4.336068 4.936555 4.229735 6.098094 5.851609 8.986807 10.451171 6.546500 3.794016 7.241830 4.812752 4.403816 2.431971 7.939946 6.712501 8.149113 2.787938 8.591153 1.394131 8.043996 2.401092 0.000000 2.851790 3.649573 3.076041 5.023003 5.063823 6.522455 6.549334 8.814046 10.455472 7.122375 4.300986 7.548082 5.139679 5.117352 2.817075 8.529709 7.500148 8.270954 2.428466 9.276999 2.415825 8.816444 1.397215 1.390856 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0.000000 8.401698 6.779835 7.257405 2.205055 5.932748 2.061855 4.400551 4.234366 4.251309 3.294131 3.881228 1.087530 2.479526 4.703774 4.850210 3.879870 5.636326 2.136445 5.168263 5.247235 5.878096 6.013147 6.377213 6.967609 7.193967 3.029231 3.053178 7.094688 4.651926 0.000000 9.735570 8.166516 8.800086 3.590845 5.972252 2.101695 3.971308 4.528499 3.985710 2.660176 4.448289 1.088898 3.277550 4.784213 5.725563 2.646773 4.927275 2.153239 6.318678 3.949363 6.650591 4.949006 7.623769 7.904598 8.343369 3.411603 2.657027 8.488204 4.679037 1.750038 0.000000 10.438214 8.890271 9.891635 4.858266 5.672844 2.689863 3.366545 4.446371 3.999688 2.159441 4.876362 2.503319 4.108993 4.655893 6.337499 1.077685 3.823341 2.714919 7.022294 2.126406 7.270405 3.384598 8.406206 8.618556 9.132169 3.585447 3.016751 9.319528 4.552862 3.555945 2.091751 0.000000 8.924275 8.257299 9.286539 5.939940 2.190869 4.419378 2.066378 7.275391 8.205656 3.318077 3.891445 5.743098 4.707526 2.506415 4.886120 3.820787 1.078100 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7.202715 8.514244 5.351655 9.462364 6.030583 6.558886 7.080774 4.691579 4.287786 7.907459 0.000000 11.137167 10.183474 11.350781 7.296808 4.617859 5.231381 3.359828 7.437438 7.811789 3.870439 5.758831 6.132369 6.090154 4.545578 7.020236 3.396644 2.116698 6.501365 8.021709 2.177482 7.470227 1.080896 9.239731 8.771858 9.589113 6.703629 7.109408 10.398072 7.913403 7.085341 5.961802 4.291001 2.496504 7.983068 2.522679 6.963657 0.000000 4.877774 5.741858 5.099444 5.874374 4.768916 6.936338 6.532619 10.021287 11.421982 7.305257 4.659326 8.097392 5.712482 5.104797 3.409851 8.670345 7.278800 9.088285 3.871486 9.242092 2.149803 8.611616 3.386122 1.083569 2.146506 8.904487 10.441293 4.636986 11.166426 7.820676 8.680700 9.385108 6.867658 4.952853 10.314194 2.469297 9.270253 0.000000 2.627984 4.000135 3.057581 5.999697 6.044388 7.589209 7.618692 9.737508 11.422921 8.205553 5.384283 8.576978 6.195530 6.175168 3.900372 9.612763 8.536902 9.277013 3.409123 10.352496 3.400781 9.864199 2.158931 2.154778 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8.093192 8.685614 6.100043 8.078235 3.760483 8.428391 6.915071 10.051615 7.889647 9.586705 11.040455 10.841430 3.246921 3.244553 9.675319 1.084022 5.711630 5.741424 5.498930 8.945395 7.453784 7.007544 10.434150 8.660062 12.074709 11.742131 4.120085 4.124867 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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0.2409907 0.1026265 0.0789018 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= 1.18D-06 NBF= 1248 NBsUse= 1242 1.00D-06 EigRej= 9.55D-07 NBFU= 1242 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= 1366 1365 1366 1366 1366 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.43270098696 -1439.47925403296 -0.046553046000 -1439.52612127692 -0.046867243961 -1439.52665383392 -0.000532557004 -1439.52671616341 -0.000062329489 -1439.52672168327 -0.000005519856 -1439.52672281915 -0.000001135882 -1439.52672284389 -0.000000024739 -1439.52672285284 -0.000000008954 -1439.52672285338 -0.000000000538 -1439.52672285365 -0.000000000267 -1439.52672285 11 1.433403244145e+03 -8.703436361727e+03 3.162875349345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320552716 LenY= 11318529210 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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24.96427 25.01429 25.06994 25.17387 25.19551 25.20144 25.36594 25.41617 25.47851 25.55215 25.55526 25.75894 25.79229 36.13289 36.21842 36.26567 36.33630 50.44552 50.47125 66.96359 67.02958 67.04882 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 -0.498816 -0.548729 -0.474807 -0.901404 -0.934547 -0.567810 -0.998934 -0.984136 -0.975187 0.635970 0.631624 -0.531149 0.397069 0.434831 1.024984 0.072243 0.343290 0.776632 -0.695396 0.007246 -0.391387 -0.253421 0.405600 -0.360582 -0.608053 0.215613 0.015948 1.660761 0.659119 0.221602 0.212968 0.204671 0.213451 0.167924 0.173638 0.159598 0.175199 0.157971 0.159950 0.238095 0.185989 0.172372 -0.00000 13.8917 7.8607 2.1109 16.1005 -142.5986 -172.8203 -167.2747 18.9738 -0.1766 -0.4838 18.2993 -11.9224 -6.3768 18.9738 -0.1766 -0.4838 76.2339 40.7922 -0.2091 26.4269 197.3929 37.4230 14.2692 2.7024 -4.8652 -43.7105 -10891.2490 -4582.4752 -934.9178 515.1985 -112.0608 523.2752 -14.1295 124.8512 -27.7593 -2622.3720 -1945.7264 -901.2061 -35.6121 -175.0120 52.6122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-05T00:00:00.000 0 Single Point Triflumezopyrim CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.5267229 RMSD=7.819e-09 Dipole=-4.9040005,-3.3256087,2.2396348 Quadrupole=8.5172769,-3.5042811,-5.0129958,15.7035376,-6.3742903,0.0662771 PG=C01 [X(C20H13F3N4O2)] 0 5.4102172859 1.4738970753 -1.9697271864 0 3.3634249943 2.1645621246 -2.2173232922 0 4.6040789096 2.9816130861 -0.6316206427 0 -0.0618103077 1.3489525212 1.0462344631 0 0.948340088 -3.2173809745 0.3914615331 0 -1.7189874238 -0.2281434834 1.0371507203 0 -1.2392062406 -2.4957213626 0.6312574558 0 -3.4311346882 1.7834187818 -2.3158139239 0 -5.3685595664 2.2230596867 -0.9934699263 0 -2.1592101849 -1.5018388354 0.8387482538 0 0.5946618968 -0.8967691695 0.7195460698 0 -2.6970648838 0.8477746754 1.2811374005 0 -0.3485933772 0.1464194029 0.9309858681 0 0.2198621415 -2.2350731376 0.5794749421 0 2.034303873 -0.5486230197 0.6287931572 0 -3.5269173838 -1.8414905363 0.8383998812 0 -1.6379261817 -3.7940130644 0.4406435541 0 -3.4034029843 1.3137695154 0.0314810805 0 2.4714178564 0.4347807868 -0.2678973414 0 -3.9180255625 -3.1451742607 0.6452605169 0 2.9845692923 -1.1953642012 1.4289172399 0 -2.9545194123 -4.1466726757 0.4437974697 0 3.8240815207 0.7524235151 -0.353004252 0 4.3375520233 -0.871188122 1.3397670694 0 4.768281422 0.1063278113 0.4490286898 0 -2.7989874557 1.3366913482 -1.2222188223 0 -4.7177188161 1.7688827934 0.0846486857 0 4.2879304684 1.8274890449 -1.2886314993 0 -4.6847999519 2.2092052032 -2.1410059494 0 -2.1378597709 1.6736152668 1.7147242701 0 -3.4131451231 0.517995874 2.0322527537 0 -4.2712271417 -1.0758547495 0.9840365498 0 -0.8305220145 -4.492161908 0.2890316736 0 1.7544720662 0.9409828201 -0.8996902199 0 -4.9725476831 -3.3911499623 0.6462921882 0 2.6607366226 -1.9553664396 2.1293291347 0 -3.2303412986 -5.1802018721 0.2886346157 0 5.0570180725 -1.3811954852 1.9693560984 0 5.818288632 0.3628440301 0.3766190553 0 -1.7831825515 0.9831801975 -1.3616032948 0 -5.2633896625 1.763764846 1.0232182318 0 -5.2016603939 2.576147034 -3.020387646