Gaussian 16 GINC-BELVIS16 APULGAR Optimization pydiflumetofen CONF7 octanol EM64L-G16RevC.01 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 109 109 692 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C16H16Cl3F2N3O2)] C1[X(C16H16Cl3F2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 410.5459063999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;8;9;10;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0Cl0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0416,-1.2682,2.7133;-3.7458,-.9664,-1.2384;-2.0406,3.4462,1.2326;2.3766,3.1366,-2.2579;.3917,2.7449,-1.4492;1.3211,-2.6668,.1606;-.1164,-.2092,-1.82;.4746,-2.0888,-.7483;3.3891,.8132,.7467;3.1082,1.7641,-.1362;-.8256,-2.7366,-.8683;-1.6874,-2.51,.3916;-.7054,-4.2186,-1.1773;-1.8548,-1.052,.6991;.6463,-.7667,-1.0434;1.7663,-.0194,-.4556;-1.0945,-.385,1.6601;-2.7179,-.2451,-.0459;2.1237,1.2879,-.8634;2.626,-.2725,.6011;-1.1364,.9891,1.8392;-2.7989,1.1263,.1036;1.5137,2.1379,-1.9263;-1.9828,1.7323,1.0413;2.3949,-3.3433,-.4851;4.4808,.99,1.675;-1.3086,-2.2567,-1.7172;-1.244,-3.0362,1.2363;-2.6601,-2.9746,.2226;-.2542,-4.7826,-.3604;-.1279,-4.3906,-2.0856;-1.7014,-4.6298,-1.3438;2.7399,-1.1158,1.2573;-.5171,1.4646,2.5861;-3.4746,1.7093,-.5059;1.2582,1.5943,-2.832;3.0106,-2.6621,-1.0772;3.0036,-3.7656,.3132;2.0442,-4.1535,-1.1262;4.3276,.3487,2.5384;5.4306,.7365,1.2063;4.5085,2.025,2.0042; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3056485/Gau-9476.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3056485/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octanol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pydiflumetofen CONF7 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 35 19 19 16 16 14 14 14 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 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 3 3 1 1 0 0 2 2 2 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 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 1 2 3 4 5 6 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 19 20 21 21 22 22 23 25 25 25 26 26 26 17 18 24 23 23 8 25 15 11 15 10 20 26 19 12 13 27 14 28 29 30 31 32 17 18 16 19 20 21 22 23 33 24 34 24 35 36 37 38 39 40 41 42 1.7314 1.7317 1.7255 1.3608 1.362 1.3699 1.424 1.2229 1.4576 1.3655 1.3277 1.335 1.4439 1.3133 1.5431 1.5186 1.0882 1.4994 1.0895 1.0911 1.0905 1.09 1.0903 1.3952 1.3968 1.4691 1.4154 1.3855 1.3864 1.3819 1.4914 1.0746 1.3804 1.0805 1.3829 1.0808 1.0867 1.0926 1.0891 1.0911 1.0864 1.089 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 11 10 10 20 9 8 8 8 12 12 13 11 11 11 14 14 28 11 11 11 30 30 31 12 12 17 7 7 8 15 15 19 1 1 14 2 2 14 10 10 16 9 9 16 17 17 24 18 18 24 4 4 4 5 5 19 3 3 21 6 6 6 37 37 38 9 9 9 40 40 41 6 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 11 15 15 20 26 26 19 12 13 27 13 27 27 14 28 29 28 29 29 30 31 32 31 32 32 17 18 18 8 16 16 19 20 20 14 21 21 14 22 22 16 23 23 16 33 33 24 34 34 24 35 35 5 19 36 19 36 36 21 22 22 37 38 39 38 39 39 40 41 42 41 42 42 111.4442 114.7306 118.3082 121.6448 112.8891 119.988 127.0087 105.497 111.4488 112.3241 105.319 110.7101 108.9224 107.8601 111.8754 109.5612 107.9937 110.8575 110.2577 106.0917 112.6466 111.4374 109.0758 108.8696 107.2944 107.2949 123.0441 121.4203 115.3369 120.0155 119.8449 120.1224 123.1659 133.2585 103.4004 120.4334 116.4482 123.1166 119.5671 116.9422 123.4887 111.3862 119.6439 128.9377 106.8194 120.7276 132.4424 118.524 120.5351 120.9408 118.2753 120.7266 120.9939 106.2966 109.4228 108.2502 109.9542 108.7347 113.8923 119.4213 119.3867 121.1861 111.9918 105.8637 112.1383 108.9125 109.0004 108.8095 109.3903 110.7404 109.3144 109.1257 108.9758 109.2675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 8 8 8 6 6 6 15 15 15 6 6 11 11 20 26 10 10 26 26 10 10 10 20 20 20 9 9 8 8 8 13 13 13 27 27 27 8 8 8 12 12 12 27 27 27 11 11 28 28 29 29 12 12 18 18 12 12 17 17 7 7 8 8 15 15 20 20 15 15 19 19 1 1 14 14 2 2 14 14 10 10 10 16 16 16 17 17 34 34 18 18 35 35 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 8 8 25 25 25 11 11 11 11 11 11 15 15 15 15 10 10 20 20 20 20 26 26 26 26 26 26 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 15 37 38 39 12 13 27 12 13 27 7 16 7 16 19 19 16 33 16 33 40 41 42 40 41 42 16 23 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 17 18 17 18 17 18 1 21 1 21 2 22 2 22 19 20 19 20 10 23 10 23 9 33 9 33 24 34 24 34 24 35 24 35 4 5 36 4 5 36 3 22 3 22 3 21 3 21 108.7145 -96.5723 61.5356 -179.8989 -61.378 70.1103 -54.784 -171.9286 -83.6743 151.4314 34.2868 -177.8135 3.7003 -24.9256 156.5881 0.8032 177.1855 -0.3748 -179.3319 -176.4504 4.5925 157.6325 -82.0565 38.3815 -26.5421 93.7688 -145.7931 -0.9119 177.2057 55.7864 -67.5691 177.3 -178.422 58.2224 -56.9084 -59.9831 176.6613 61.5305 66.0037 -56.7003 -174.9766 -59.2958 178.0003 59.7239 -178.3782 58.9179 -59.3585 -99.2508 75.3862 23.3695 -161.9934 140.5497 -44.8132 -8.2259 172.2701 176.837 -2.667 6.6915 -172.7759 -178.2814 2.2512 -8.1256 166.2139 170.3633 -15.2972 176.4589 -1.4378 0.6937 -177.203 -175.3144 3.4707 -0.1833 178.6018 -178.6558 1.4818 0.8665 -178.9959 -179.5227 -0.2523 -0.0423 179.2281 19.8495 -96.5459 141.1404 -162.404 81.2006 -41.1131 -179.3356 1.5561 0.5262 -178.5821 178.9429 -1.9486 -0.3255 178.7831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 718 A 692 A 1115 718 3157.7206092831 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= 692 RedAO= T EigKep= 1.01D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 5.96D-07 NBFU= 689 Berny optimization. local minimum Step number 52 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00230 0.00279 0.00454 0.00639 0.00892 0.01163 0.01327 0.01523 0.01640 0.01717 0.01767 0.01888 0.02077 0.02264 0.02298 0.02309 0.02316 0.02373 0.02384 0.02643 0.02768 0.03241 0.03542 0.03839 0.04082 0.04419 0.05068 0.05387 0.05586 0.05777 0.05859 0.06452 0.07492 0.07745 0.07801 0.09230 0.09397 0.10134 0.10404 0.10824 0.13024 0.14495 0.15761 0.15804 0.15923 0.15971 0.16002 0.16020 0.16047 0.16071 0.16098 0.16200 0.16304 0.16374 0.18597 0.20033 0.21479 0.23047 0.23254 0.23794 0.23916 0.23978 0.24308 0.24520 0.24555 0.24867 0.25144 0.25496 0.26113 0.26554 0.26884 0.27839 0.28405 0.29762 0.30028 0.31641 0.32084 0.32448 0.32913 0.33135 0.34205 0.34554 0.34647 0.34732 0.34778 0.34804 0.34863 0.34894 0.34927 0.34982 0.35191 0.35229 0.35334 0.35578 0.35907 0.36124 0.36875 0.37752 0.38966 0.39709 0.41182 0.43226 0.43829 0.44863 0.45484 0.47419 0.48247 0.48714 0.49434 0.49980 0.50535 0.52038 0.52354 0.54824 0.57753 0.60171 0.64781 0.87819 0.95119 -2.45634770e-05 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 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 3.33519 3.33448 3.32097 2.60662 2.62396 2.64836 2.72602 2.33588 2.78747 2.60603 2.55040 2.54073 2.75248 2.50631 2.93508 2.88032 2.05471 2.85122 2.05762 2.06385 2.06471 2.06401 2.06491 2.65294 2.65551 2.78213 2.69087 2.63450 2.63082 2.62245 2.82622 2.02921 2.61834 2.04311 2.62317 2.04281 2.05299 2.06626 2.06208 2.06244 2.05743 2.06182 2.06066 1.93503 1.98236 2.06335 2.11007 1.96578 2.09096 2.22630 1.83534 1.93957 1.94578 1.82386 1.93649 1.90949 1.90493 1.97546 1.89703 1.87428 1.92824 1.91561 1.86950 1.94428 1.93404 1.90728 1.90112 1.88674 1.88896 2.15383 2.12357 2.00400 2.08217 2.09669 2.10430 2.15784 2.31228 1.80753 2.10736 2.02062 2.15499 2.09016 2.03141 2.16161 1.94724 2.09523 2.23992 1.86886 2.11597 2.29813 2.06413 2.10679 2.11226 2.05972 2.10993 2.11345 1.84278 1.92925 1.89464 1.91979 1.88014 1.99074 2.08136 2.08109 2.12065 1.93112 1.83185 1.93982 1.91826 1.92174 1.91929 1.89513 1.91525 1.90901 1.91623 1.91418 1.91391 1.94928 -1.70764 1.08466 -3.13016 -1.05610 1.15201 -1.01814 -3.07351 -1.45898 2.65405 0.59869 -3.10049 0.04939 -0.51322 2.63666 0.00663 3.13183 -0.00444 -3.12582 -3.12809 0.03372 3.06372 -1.12490 0.97535 -0.09696 1.99760 -2.18533 -0.00621 3.09601 0.99376 -1.15548 3.11077 -3.11402 1.01993 -0.99702 -1.01127 3.12267 1.10573 1.11530 -1.00427 -3.08429 -1.05658 3.10703 1.02701 3.12115 1.00158 -1.07844 -1.80779 1.26631 0.32411 -2.88497 2.38185 -0.82723 -0.13379 3.03107 3.07109 -0.04724 0.10488 -3.03677 -3.09878 0.04276 -0.08135 2.92778 3.05189 -0.22217 3.04489 -0.05325 0.00367 -3.09447 -3.02776 0.09069 0.00047 3.11892 -3.10439 0.03982 0.01500 -3.12397 3.13549 -0.01989 -0.00604 3.12176 0.42937 -1.59881 2.56992 -2.75891 1.49609 -0.61836 -3.12993 0.02593 0.00903 -3.11828 3.12568 -0.03018 -0.00209 3.12522 0.00000 -0.00002 0.00001 0.00014 -0.00020 -0.00005 -0.00009 0.00013 -0.00007 0.00010 -0.00011 -0.00008 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00003 -0.00000 0.00002 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-0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 0.00003 0.00004 0.00005 0.00006 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00008 0.00009 0.00009 0.00008 0.00009 0.00009 0.00009 0.00010 0.00010 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00008 0.00004 0.00006 0.00002 0.00007 0.00004 -0.00004 -0.00004 -0.00000 -0.00000 0.00005 0.00005 0.00001 0.00001 0.00002 0.00004 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 3.33518 3.33448 3.32097 2.60661 2.62396 2.64836 2.72601 2.33588 2.78748 2.60603 2.55040 2.54073 2.75248 2.50631 2.93508 2.88032 2.05471 2.85122 2.05762 2.06384 2.06471 2.06401 2.06491 2.65294 2.65551 2.78212 2.69087 2.63450 2.63082 2.62246 2.82622 2.02921 2.61834 2.04311 2.62317 2.04281 2.05299 2.06626 2.06208 2.06244 2.05744 2.06182 2.06066 1.93504 1.98236 2.06335 2.11007 1.96579 2.09097 2.22630 1.83534 1.93957 1.94578 1.82385 1.93650 1.90949 1.90493 1.97544 1.89703 1.87428 1.92825 1.91562 1.86950 1.94428 1.93404 1.90728 1.90112 1.88674 1.88896 2.15383 2.12356 2.00400 2.08217 2.09668 2.10431 2.15783 2.31230 1.80752 2.10736 2.02062 2.15499 2.09016 2.03142 2.16161 1.94724 2.09523 2.23991 1.86886 2.11597 2.29813 2.06414 2.10679 2.11226 2.05973 2.10993 2.11345 1.84279 1.92925 1.89465 1.91978 1.88014 1.99074 2.08136 2.08109 2.12065 1.93112 1.83185 1.93983 1.91825 1.92173 1.91929 1.89512 1.91525 1.90901 1.91623 1.91419 1.91391 1.94924 -1.70767 1.08466 -3.13016 -1.05610 1.15198 -1.01818 -3.07354 -1.45902 2.65400 0.59864 -3.10046 0.04943 -0.51317 2.63672 0.00662 3.13183 -0.00443 -3.12581 -3.12809 0.03371 3.06374 -1.12489 0.97536 -0.09693 1.99763 -2.18531 -0.00620 3.09602 0.99384 -1.15539 3.11085 -3.11393 1.02002 -0.99693 -1.01118 3.12277 1.10583 1.11535 -1.00422 -3.08424 -1.05654 3.10708 1.02706 3.12119 1.00162 -1.07840 -1.80771 1.26635 0.32418 -2.88495 2.38193 -0.82719 -0.13383 3.03103 3.07108 -0.04725 0.10493 -3.03672 -3.09876 0.04277 -0.08132 2.92782 3.05191 -0.22214 3.04491 -0.05323 0.00367 -3.09447 -3.02778 0.09068 0.00046 3.11892 -3.10439 0.03982 0.01500 -3.12398 3.13548 -0.01989 -0.00605 3.12176 0.42930 -1.59888 2.56986 -2.75898 1.49602 -0.61842 -3.12993 0.02594 0.00903 -3.11828 3.12569 -0.03019 -0.00209 3.12522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000431 0.000075 0.000477 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.853909e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 19 20 21 21 22 22 23 25 25 25 26 26 26 17 18 24 23 23 8 25 15 11 15 10 20 26 19 12 13 27 14 28 29 30 31 32 17 18 16 19 20 21 22 23 33 24 34 24 35 36 37 38 39 40 41 42 1.7649 1.7645 1.7574 1.3794 1.3885 1.4015 1.4425 1.2361 1.4751 1.3791 1.3496 1.3445 1.4565 1.3263 1.5532 1.5242 1.0873 1.5088 1.0888 1.0921 1.0926 1.0922 1.0927 1.4039 1.4052 1.4722 1.4239 1.3941 1.3922 1.3877 1.4956 1.0738 1.3856 1.0812 1.3881 1.081 1.0864 1.0934 1.0912 1.0914 1.0887 1.0911 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 6 6 11 10 10 20 9 8 8 8 12 12 13 11 11 11 14 14 28 11 11 11 30 30 31 12 12 17 7 7 8 15 15 19 1 1 14 2 2 14 10 10 16 9 9 16 17 17 24 18 18 24 4 4 4 5 5 19 3 3 21 6 6 6 37 37 38 9 9 9 40 40 41 6 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 11 15 15 20 26 26 19 12 13 27 13 27 27 14 28 29 28 29 29 30 31 32 31 32 32 17 18 18 8 16 16 19 20 20 14 21 21 14 22 22 16 23 23 16 33 33 24 34 34 24 35 35 5 19 36 19 36 36 21 22 22 37 38 39 38 39 39 40 41 42 41 42 42 110.8692 113.5807 118.221 120.8979 112.6312 119.8034 127.5577 105.1574 111.1292 111.4851 104.4994 110.9526 109.4058 109.1446 113.1856 108.6919 107.3881 110.4802 109.7561 107.1145 111.399 110.8123 109.279 108.9263 108.1022 108.2297 123.4053 121.6717 114.8208 119.2993 120.1313 120.5677 123.6351 132.4841 103.5636 120.743 115.7728 123.4719 119.7574 116.3914 123.8512 111.5687 120.0479 128.3378 107.0778 121.2362 131.6732 118.2662 120.71 121.0236 118.0134 120.8902 121.0916 105.5836 110.5377 108.5551 109.9957 107.7239 114.0612 119.2531 119.2376 121.5043 110.645 104.9571 111.1435 109.908 110.1073 109.9672 108.5828 109.7358 109.378 109.7921 109.6747 109.6589 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 8 8 8 6 6 6 15 15 15 6 6 11 11 20 26 10 10 26 26 10 10 10 20 20 20 9 9 8 8 8 13 13 13 27 27 27 8 8 8 12 12 12 27 27 27 11 11 28 28 29 29 12 12 18 18 12 12 17 17 7 7 8 8 15 15 20 20 15 15 19 19 1 1 14 14 2 2 14 14 10 10 10 16 16 16 17 17 34 34 18 18 35 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 8 8 25 25 25 11 11 11 11 11 11 15 15 15 15 10 10 20 20 20 20 26 26 26 26 26 26 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 11 15 37 38 39 12 13 27 12 13 27 7 16 7 16 19 19 16 33 16 33 40 41 42 40 41 42 16 23 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 17 18 17 18 17 18 1 21 1 21 2 22 2 22 19 20 19 20 10 23 10 23 9 33 9 33 24 34 24 34 24 35 24 35 4 5 36 4 5 36 3 22 3 22 3 21 3 111.6855 -97.8404 62.1462 -179.3451 -60.5103 66.0054 -58.3352 -176.099 -83.5933 152.0661 34.3023 -177.6453 2.8297 -29.4055 151.0695 0.38 179.4407 -0.2545 -179.0961 -179.2263 1.9321 175.5385 -64.4521 55.8833 -5.5552 114.4542 -125.2103 -0.3556 177.3883 56.9385 -66.204 178.2337 -178.4201 58.4374 -57.1249 -57.9415 178.916 63.3537 63.902 -57.5404 -176.7169 -60.5378 178.0198 58.8433 178.8289 57.3865 -61.79 -103.5788 72.5542 18.5704 -165.2966 136.4702 -47.3968 -7.6654 173.6674 175.9603 -2.7069 6.0094 -173.9939 -177.5469 2.4498 -4.6607 167.7494 174.8604 -12.7295 174.4594 -3.0507 0.2101 -177.3 -173.4776 5.1963 0.027 178.7009 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0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0628588926 PCM SMD-Coulomb. 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1.790868 1.787523 0.000000 4.623599 8.940877 7.272840 5.990688 6.196505 4.780137 6.279663 5.574453 2.077889 3.311865 6.848330 6.887127 7.680497 6.513470 5.243444 3.956291 5.496472 7.451684 4.195691 2.625242 5.554656 7.536142 5.629827 6.636834 5.025965 1.088747 7.472650 6.491880 7.963126 7.338962 7.943322 8.651548 2.465907 5.036743 8.449320 6.340002 4.747927 4.721789 6.115894 0.000000 6.041698 9.594269 7.658004 5.106672 5.919251 5.695156 6.474157 6.234339 2.094100 2.760022 7.635960 7.919520 8.523031 7.462855 5.613394 4.177699 6.554594 8.186593 3.907693 3.176555 6.429218 8.124742 5.137394 7.262091 5.735506 1.091068 8.078960 7.709116 9.010164 8.335367 8.603840 9.539380 3.497643 5.957314 8.902226 5.878310 5.128845 5.618651 6.779754 1.783330 0.000000 5.203232 9.036653 6.360036 5.172506 5.436353 5.837642 6.406260 6.300468 2.089166 2.697069 7.542625 7.494207 8.616614 6.778525 5.613997 4.202677 5.654792 7.452744 3.878643 3.227550 5.271150 7.207757 5.066717 6.142511 6.291140 1.090452 7.981320 7.285516 8.552080 8.448859 8.899657 9.535844 3.576526 4.595679 7.999681 5.985910 5.897336 6.203686 7.367192 1.781540 1.783264 0.000000 C16H16Cl3F2N3O2 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 0 410.5459063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;8;9;10;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0Cl0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7611,-.7412,2.831;-3.3659,1.7675,-1.3187;.8845,4.0713,1.0684;3.8057,.7695,-2.4827;2.0758,1.8435,-1.6378;-.7717,-2.844,.2724;-.2577,-.208,-1.9946;-1.0402,-1.9177,-.7444;3.0726,-1.48,.7536;3.4825,-.5915,-.1759;-2.4526,-1.4963,-.8009;-2.849,-.695,.4692;-3.3824,-2.6864,-1.0068;-1.9828,.5185,.7004;-.0299,-1.0621,-1.1305;1.3105,-1.1672,-.5306;-.966,.5695,1.667;-2.0897,1.6655,-.1044;2.4269,-.3911,-.9534;1.7924,-1.8539,.5829;-.0833,1.6382,1.7972;-1.2385,2.7575,-.0109;2.4995,.5955,-2.075;-.2267,2.7161,.9386;-.4432,-4.1347,-.2819;4.0024,-1.9383,1.7768;-2.5081,-.8458,-1.6704;-2.8082,-1.3616,1.3292;-3.8903,-.388,.3496;-3.3398,-3.3766,-.161;-3.1235,-3.2278,-1.9194;-4.4106,-2.3287,-1.1017;1.3202,-2.5462,1.2543;.6945,1.6235,2.548;-1.3535,3.6086,-.6674;1.9,.3272,-2.9404;.4625,-4.0733,-.8914;-.2661,-4.7759,.5832;-1.2692,-4.5299,-.8758;3.4648,-2.5822,2.4709;4.817,-2.4954,1.3115;4.4052,-1.0775,2.3115; 0.1851150 0.1680554 0.1287429 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= 707 706 706 707 707 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= 692 RedAO= T EigKep= 1.08D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 6.37D-07 NBFU= 689 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= 707 706 706 706 707 MxSgAt= 42 MxSgA2= 42. 1 -2.87458215e-01 -3.94351305e+00 1.65857536e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 17 17 9 9 8 8 7 7 7 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 1 1 1 0.008834618 -0.006443403 0.010110292 -0.009310199 -0.005120451 -0.010563965 -0.000435217 0.014988471 0.001756468 0.007915588 0.012338136 -0.005673273 -0.013859955 0.007796849 0.004266403 0.006112860 -0.005556942 0.015609117 -0.012745182 0.008925738 -0.013181676 -0.005588112 0.002674307 -0.008632016 0.007015457 -0.003475794 0.010321507 0.006477930 0.017254813 -0.003288421 -0.007008993 -0.004563544 -0.004592717 -0.002420887 -0.003158857 0.004201886 -0.000273155 -0.004699542 -0.001835551 -0.001279010 -0.003005239 0.000908869 0.010686720 -0.000926273 0.006173405 -0.003724150 -0.002820213 -0.002512455 -0.003461283 0.003912589 -0.003151459 0.002818742 0.003215278 0.004290836 -0.007177955 -0.001780237 -0.007938087 -0.001506207 -0.011211942 0.005086421 0.002968740 0.002288031 0.003845146 -0.003500653 0.003022166 -0.002873551 0.005241138 -0.014431758 -0.002714085 -0.000000125 -0.007058042 -0.000611485 0.010021240 -0.007899448 -0.004857393 0.005822715 0.000735040 0.006154780 0.000938577 0.001517327 0.000336044 0.001501634 0.000358947 -0.000488496 -0.000276321 0.000098363 -0.000966583 0.001672158 0.000708722 0.001621503 0.001439682 0.000466135 -0.001155051 -0.002086864 -0.000081246 0.000010961 -0.000787087 -0.000464887 -0.000893105 0.000370030 0.000291973 0.000318737 -0.000178413 0.000283301 -0.000445796 -0.001785678 -0.000822276 -0.000413722 -0.000822715 0.002639316 0.000040421 0.000084542 0.000044276 0.002292903 -0.001898236 -0.000035834 0.000015809 -0.000911138 -0.001821478 0.001258066 0.001638845 -0.000292578 -0.001897360 -0.000523679 0.002110205 0.000066676 0.017254813 0.005571136 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2514.73122602040 -2514.73122956139 -0.000003540988 -2514.73122956734 -0.000000005954 -2514.73122959848 -0.000000031141 -2514.73122959949 -0.000000001006 -2514.73122959994 -0.000000000450 -2514.73122960035 -0.000000000407 -2514.73122960020 0.000000000144 -2514.73122959980 0.000000000404 -2514.73122960 9 2.507059852143e+03 -1.220312408316e+04 4.047676029308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245676845 LenY= 4245160603 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) PT714974.700S 2022-01-14T05:02:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl Cl F F O O N N N 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 H H H -0.367828 0.154868 0.172425 -0.141438 -0.112489 0.114974 -0.323324 -0.143585 0.192418 -0.207884 0.352485 -1.357855 -0.749969 1.296289 -0.048525 0.845251 0.585008 -0.084509 -0.502860 -0.441478 -1.370726 -1.651442 -0.215032 1.473219 -0.253194 -0.291712 0.197232 0.212428 0.209102 0.188410 0.175225 0.170444 0.189548 0.193573 0.200753 0.228850 0.171274 0.185572 0.173741 0.185092 0.199125 0.196543 -0.00000 -101.56426 -101.56402 -101.56306 -24.69088 -24.68649 -19.17846 -19.10270 -14.41270 -14.39364 -14.35114 -10.33945 -10.29585 -10.25726 -10.25622 -10.25440 -10.22556 -10.22179 -10.22135 -10.21620 -10.21604 -10.21098 -10.20142 -10.20100 -10.19711 -10.18391 -10.16162 -9.47911 -9.47868 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2.51627 2.52997 2.53509 2.53993 2.54690 2.55542 2.56311 2.56765 2.57161 2.58110 2.59086 2.59916 2.60904 2.61156 2.61709 2.62879 2.64254 2.64929 2.66473 2.67366 2.70063 2.72112 2.72645 2.73359 2.73884 2.74684 2.75035 2.76639 2.77741 2.78775 2.79664 2.79915 2.80502 2.81253 2.83191 2.84590 2.85292 2.87025 2.88146 2.89261 2.90173 2.91021 2.92134 2.93738 2.94663 2.95954 2.96472 2.97972 2.98752 3.00036 3.00897 3.04352 3.05392 3.05857 3.07143 3.08315 3.08720 3.10782 3.12777 3.13452 3.15977 3.17528 3.21212 3.22734 3.23649 3.25291 3.27707 3.28078 3.30466 3.35517 3.37872 3.38942 3.39984 3.41310 3.45801 3.49338 3.51098 3.55177 3.63505 3.65577 3.67423 3.69074 3.70672 3.72709 3.74873 3.75836 3.78436 3.79072 3.79644 3.80211 3.82095 3.82291 3.82514 3.83370 3.83741 3.85524 3.87146 3.88038 3.90648 3.96574 4.00912 4.03278 4.04340 4.05360 4.09378 4.09796 4.11394 4.12222 4.15312 4.23127 4.28516 4.30545 4.34135 4.39793 4.59433 4.62877 4.78416 4.81051 4.91991 4.96190 5.00485 5.18196 5.19550 5.31641 5.44445 5.45348 5.70070 5.90612 6.35828 6.40145 6.41476 6.46017 6.57432 6.73437 9.79092 9.83059 9.86792 23.50548 23.69437 23.79729 23.83591 23.89672 23.90338 23.91557 23.93370 23.93718 23.95239 23.97152 23.99850 24.04306 24.06115 24.11383 24.12576 25.95198 25.97240 26.13665 26.16340 26.27280 26.36502 26.73648 26.81839 26.92491 35.52159 35.53964 35.60354 49.96585 50.08054 66.78818 66.82924 215.78762 215.83412 215.87724 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 Cl Cl Cl F F O O N N N 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 H H H -0.380608 0.131736 0.164628 -0.148755 -0.121177 0.075620 -0.340030 -0.095160 0.159165 -0.182104 0.310469 -1.306655 -0.706098 1.280938 0.040998 0.868657 0.577245 -0.077225 -0.642357 -0.374915 -1.407115 -1.653199 -0.247585 1.513241 -0.248693 -0.285728 0.194244 0.205686 0.208819 0.186910 0.177260 0.170006 0.191043 0.197494 0.204824 0.239459 0.174848 0.186532 0.175929 0.183259 0.199205 0.199190 -0.00000 -1.00326847e+00 -3.82276077e+00 1.91172000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5501 -9.7165 4.8591 11.1590 -173.1197 -153.6257 -174.2614 -10.6395 17.9934 -0.8488 -6.1174 13.3766 -7.2592 -10.6395 17.9934 -0.8488 -31.4905 -105.1467 -9.0198 12.3603 -73.6234 57.6292 30.3806 -18.2015 -4.3325 -16.1243 -5331.2020 -4347.0101 -2264.9989 -71.7468 272.5376 0.7789 -112.6004 26.9925 -66.7707 -1572.2960 -1231.1486 -1129.0555 -42.8116 66.9592 -29.8996 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2514.7312296 5.572E-9 6.193E-5 10.0518726,-5.0919351,-4.9599375,-8.5231976,9.7174162,8.5693159 C01 [X(C16H16Cl3F2N3O2)] 1.8112626 -3.6234705 1.6924864 -0.000017251 -0.000009239 0.000004909 -0.000009851 -0.000005166 0.000033374 -0.000010125 0.000012398 -0.000021154 0.000121538 0.000090066 -0.000011940 0.000186534 -0.000144297 0.000042312 -0.000018656 -0.000041026 -0.000044578 -0.000105769 0.000157595 0.000004592 -0.000090173 -0.000022515 0.000102450 0.000127250 0.000002553 -0.000230842 -0.000029553 0.000008679 0.000132700 0.000110539 -0.000009629 -0.000017895 -0.000166900 -0.000008290 -0.000058879 -0.000029686 0.000028112 -0.000027381 0.000057722 -0.000003531 0.000029943 0.000118523 -0.000070320 -0.000082929 -0.000020600 0.000026783 -0.000086439 -0.000022059 0.000049373 -0.000008762 -0.000027046 -0.000139679 -0.000088089 -0.000001659 -0.000034749 0.000038768 -0.000076345 0.000084818 0.000160320 0.000003929 -0.000005319 0.000010987 -0.000009059 0.000036031 -0.000003768 -0.000219039 -0.000025008 0.000023502 0.000038992 0.000030912 -0.000011963 -0.000085811 0.000030928 0.000021062 -0.000062439 -0.000004688 0.000023318 0.000040478 0.000030768 -0.000029009 0.000050294 -0.000029990 -0.000012050 0.000002737 -0.000021981 0.000058326 0.000013095 -0.000019141 -0.000003161 0.000027399 0.000003543 0.000002700 0.000007443 0.000016128 0.000001971 0.000065121 0.000026116 -0.000038058 -0.000012903 0.000014776 -0.000017792 0.000037921 -0.000004454 0.000005570 0.000009487 -0.000000908 0.000022356 0.000016458 0.000007068 0.000016612 0.000002281 0.000007835 0.000006094 -0.000001668 -0.000009196 0.000000571 -0.000029466 -0.000060919 0.000038995 0.000009546 0.000006211 0.000018958 -0.000001226 -0.000000645 -0.000005701 410.5459063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;8;9;10;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0Cl0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0113,-1.2638,2.7949;-3.6876,-.8942,-1.2646;-1.9682,3.5178,1.3142;2.3305,3.1536,-2.3511;.3405,2.7728,-1.4824;1.3383,-2.7164,.1308;-.064,-.2871,-1.9868;.5038,-2.1481,-.8412;3.3335,.82,.7505;3.035,1.8035,-.1241;-.8359,-2.7624,-.9008;-1.636,-2.4883,.4019;-.7524,-4.2576,-1.1848;-1.7823,-1.0188,.7112;.6891,-.8203,-1.1643;1.7773,-.0443,-.5469;-1.0324,-.3581,1.6971;-2.6368,-.1893,-.0348;2.094,1.2959,-.9089;2.6158,-.2969,.5378;-1.0727,1.0189,1.8983;-2.717,1.1862,.1305;1.4734,2.1399,-1.9763;-1.9102,1.7752,1.0943;2.4256,-3.4382,-.4838;4.3556,1.0388,1.7649;-1.3254,-2.2676,-1.7362;-1.1472,-3.0044,1.2267;-2.6229,-2.9399,.2799;-.2469,-4.7895,-.3753;-.2196,-4.4459,-2.1195;-1.7624,-4.6639,-1.2793;2.7326,-1.1615,1.1639;-.4635,1.4835,2.6611;-3.3791,1.7812,-.4829;1.1825,1.5869,-2.865;3.0521,-2.7632,-1.0732;3.0001,-3.8455,.3498;2.054,-4.2497,-1.1121;4.3917,.1662,2.415;5.3252,1.1831,1.2859;4.1006,1.9226,2.3506; Gaussian 16 GINC-BELVIS16 APULGAR Optimization pydiflumetofen CONF7 octanol EM64L-G16RevC.01 120 C1[X(C16H16Cl3F2N3O2)] 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 0 410.5459063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;8;9;10;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0Cl0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0113,-1.2638,2.7949;-3.6876,-.8942,-1.2646;-1.9682,3.5178,1.3142;2.3305,3.1536,-2.3511;.3405,2.7728,-1.4824;1.3383,-2.7164,.1308;-.064,-.2871,-1.9868;.5038,-2.1481,-.8412;3.3335,.82,.7505;3.035,1.8035,-.1241;-.8359,-2.7624,-.9008;-1.636,-2.4883,.4019;-.7524,-4.2576,-1.1848;-1.7823,-1.0188,.7112;.6891,-.8203,-1.1643;1.7773,-.0443,-.5469;-1.0324,-.3581,1.6971;-2.6368,-.1893,-.0348;2.094,1.2959,-.9089;2.6158,-.2969,.5378;-1.0727,1.0189,1.8983;-2.717,1.1862,.1305;1.4734,2.1399,-1.9763;-1.9102,1.7752,1.0943;2.4256,-3.4382,-.4838;4.3556,1.0388,1.7649;-1.3254,-2.2676,-1.7362;-1.1472,-3.0044,1.2267;-2.6229,-2.9399,.2799;-.2469,-4.7895,-.3753;-.2196,-4.4459,-2.1195;-1.7624,-4.6639,-1.2793;2.7326,-1.1615,1.1639;-.4635,1.4835,2.6611;-3.3791,1.7812,-.4829;1.1825,1.5869,-2.865;3.0521,-2.7632,-1.0732;3.0001,-3.8455,.3498;2.054,-4.2497,-1.1121;4.3917,.1662,2.415;5.3252,1.1831,1.2859;4.1006,1.9226,2.3506; Optimization pydiflumetofen CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 35 19 19 16 16 14 14 14 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 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 3 3 1 1 0 0 2 2 2 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 1 1 1 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 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 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 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octanol/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 19 20 21 21 22 22 23 25 25 25 26 26 26 17 18 24 23 23 8 25 15 11 15 10 20 26 19 12 13 27 14 28 29 30 31 32 17 18 16 19 20 21 22 23 33 24 34 24 35 36 37 38 39 40 41 42 1.7649 1.7645 1.7574 1.3794 1.3885 1.4015 1.4425 1.2361 1.4751 1.3791 1.3496 1.3445 1.4565 1.3263 1.5532 1.5242 1.0873 1.5088 1.0888 1.0921 1.0926 1.0922 1.0927 1.4039 1.4052 1.4722 1.4239 1.3941 1.3922 1.3877 1.4956 1.0738 1.3856 1.0812 1.3881 1.081 1.0864 1.0934 1.0912 1.0914 1.0887 1.0911 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 6 6 11 10 10 20 9 8 8 8 12 12 13 11 11 11 14 14 28 11 11 11 30 30 31 12 12 17 7 7 8 15 15 19 1 1 14 2 2 14 10 10 16 9 9 16 17 17 24 18 18 24 4 4 4 5 5 19 3 3 21 6 6 6 37 37 38 9 9 9 40 40 41 6 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 11 15 15 20 26 26 19 12 13 27 13 27 27 14 28 29 28 29 29 30 31 32 31 32 32 17 18 18 8 16 16 19 20 20 14 21 21 14 22 22 16 23 23 16 33 33 24 34 34 24 35 35 5 19 36 19 36 36 21 22 22 37 38 39 38 39 39 40 41 42 41 42 42 110.8692 113.5807 118.221 120.8979 112.6312 119.8034 127.5577 105.1574 111.1292 111.4851 104.4994 110.9526 109.4058 109.1446 113.1856 108.6919 107.3881 110.4802 109.7561 107.1145 111.399 110.8123 109.279 108.9263 108.1022 108.2297 123.4053 121.6717 114.8208 119.2993 120.1313 120.5677 123.6351 132.4841 103.5636 120.743 115.7728 123.4719 119.7574 116.3914 123.8512 111.5687 120.0479 128.3378 107.0778 121.2362 131.6732 118.2662 120.71 121.0236 118.0134 120.8902 121.0916 105.5836 110.5377 108.5551 109.9957 107.7239 114.0612 119.2531 119.2376 121.5043 110.645 104.9571 111.1435 109.908 110.1073 109.9672 108.5828 109.7358 109.378 109.7921 109.6747 109.6589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 25 8 8 8 6 6 6 15 15 15 6 6 11 11 20 26 10 10 26 26 10 10 10 20 20 20 9 9 8 8 8 13 13 13 27 27 27 8 8 8 12 12 12 27 27 27 11 11 28 28 29 29 12 12 18 18 12 12 17 17 7 7 8 8 15 15 20 20 15 15 19 19 1 1 14 14 2 2 14 14 10 10 10 16 16 16 17 17 34 34 18 18 35 35 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 8 8 25 25 25 11 11 11 11 11 11 15 15 15 15 10 10 20 20 20 20 26 26 26 26 26 26 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 15 37 38 39 12 13 27 12 13 27 7 16 7 16 19 19 16 33 16 33 40 41 42 40 41 42 16 23 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 17 18 17 18 17 18 1 21 1 21 2 22 2 22 19 20 19 20 10 23 10 23 9 33 9 33 24 34 24 34 24 35 24 35 4 5 36 4 5 36 3 22 3 22 3 21 3 21 111.6855 -97.8404 62.1462 -179.3451 -60.5103 66.0054 -58.3352 -176.099 -83.5933 152.0661 34.3023 -177.6453 2.8297 -29.4055 151.0695 0.38 179.4407 -0.2545 -179.0961 -179.2263 1.9321 175.5385 -64.4521 55.8833 -5.5552 114.4542 -125.2103 -0.3556 177.3883 56.9385 -66.204 178.2337 -178.4201 58.4374 -57.1249 -57.9415 178.916 63.3537 63.902 -57.5404 -176.7169 -60.5378 178.0198 58.8433 178.8289 57.3865 -61.79 -103.5788 72.5542 18.5704 -165.2966 136.4702 -47.3968 -7.6654 173.6674 175.9603 -2.7069 6.0094 -173.9939 -177.5469 2.4498 -4.6607 167.7494 174.8604 -12.7295 174.4594 -3.0507 0.2101 -177.3 -173.4776 5.1963 0.027 178.7009 -177.8683 2.2817 0.8597 -178.9904 179.6505 -1.1394 -0.3463 178.8638 24.601 -91.6053 147.2458 -158.0742 85.7196 -35.4294 -179.332 1.4859 0.5175 -178.6645 179.0884 -1.7294 -0.12 179.0622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00621 0.00047 0.00323 0.00341 0.00446 0.00561 0.00726 0.00941 0.00965 0.01096 0.01176 0.01347 0.01603 0.01676 0.01687 0.01956 0.02043 0.02242 0.02355 0.02546 0.02973 0.03194 0.03580 0.04104 0.04298 0.04468 0.04552 0.04677 0.04830 0.04972 0.05202 0.05447 0.05881 0.05952 0.06047 0.06724 0.07085 0.07887 0.08337 0.08465 0.10467 0.11730 0.12295 0.12341 0.12548 0.12758 0.13064 0.13247 0.14004 0.14912 0.14980 0.15137 0.15435 0.15597 0.15693 0.15952 0.17273 0.17766 0.17979 0.18539 0.18996 0.19159 0.19421 0.19595 0.19908 0.20629 0.21176 0.22881 0.22958 0.23209 0.23790 0.24486 0.24578 0.25025 0.25195 0.25647 0.26025 0.26535 0.26828 0.29082 0.29721 0.30814 0.31065 0.31394 0.32826 0.33394 0.33450 0.33576 0.33738 0.33890 0.34084 0.34205 0.34371 0.34507 0.34752 0.34807 0.34904 0.35004 0.35300 0.36125 0.36475 0.36590 0.38080 0.38560 0.39132 0.39784 0.41246 0.42293 0.43084 0.44721 0.45753 0.46598 0.47166 0.47769 0.48174 0.50687 0.52405 0.56042 0.69531 0.73439 Angle between quadratic step and forces= 64.36 degrees. 1 2 3 0.04745410 0.00056076 0.00000006 0.00027177 0.00000196 0.00000196 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 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 3.33519 3.33448 3.32097 2.60662 2.62396 2.64836 2.72602 2.33588 2.78747 2.60603 2.55040 2.54073 2.75248 2.50631 2.93508 2.88032 2.05471 2.85122 2.05762 2.06385 2.06471 2.06401 2.06491 2.65294 2.65551 2.78213 2.69087 2.63450 2.63082 2.62245 2.82622 2.02921 2.61834 2.04311 2.62317 2.04281 2.05299 2.06626 2.06208 2.06244 2.05743 2.06182 2.06066 1.93503 1.98236 2.06335 2.11007 1.96578 2.09096 2.22630 1.83534 1.93957 1.94578 1.82386 1.93649 1.90949 1.90493 1.97546 1.89703 1.87428 1.92824 1.91561 1.86950 1.94428 1.93404 1.90728 1.90112 1.88674 1.88896 2.15383 2.12357 2.00400 2.08217 2.09669 2.10430 2.15784 2.31228 1.80753 2.10736 2.02062 2.15499 2.09016 2.03141 2.16161 1.94724 2.09523 2.23992 1.86886 2.11597 2.29813 2.06413 2.10679 2.11226 2.05972 2.10993 2.11345 1.84278 1.92925 1.89464 1.91979 1.88014 1.99074 2.08136 2.08109 2.12065 1.93112 1.83185 1.93982 1.91826 1.92174 1.91929 1.89513 1.91525 1.90901 1.91623 1.91418 1.91391 1.94928 -1.70764 1.08466 -3.13016 -1.05610 1.15201 -1.01814 -3.07351 -1.45898 2.65405 0.59869 -3.10049 0.04939 -0.51322 2.63666 0.00663 3.13183 -0.00444 -3.12582 -3.12809 0.03372 3.06372 -1.12490 0.97535 -0.09696 1.99760 -2.18533 -0.00621 3.09601 0.99376 -1.15548 3.11077 -3.11402 1.01993 -0.99702 -1.01127 3.12267 1.10573 1.11530 -1.00427 -3.08429 -1.05658 3.10703 1.02701 3.12115 1.00158 -1.07844 -1.80779 1.26631 0.32411 -2.88497 2.38185 -0.82723 -0.13379 3.03107 3.07109 -0.04724 0.10488 -3.03677 -3.09878 0.04276 -0.08135 2.92778 3.05189 -0.22217 3.04489 -0.05325 0.00367 -3.09447 -3.02776 0.09069 0.00047 3.11892 -3.10439 0.03982 0.01500 -3.12397 3.13549 -0.01989 -0.00604 3.12176 0.42937 -1.59881 2.56992 -2.75891 1.49609 -0.61836 -3.12993 0.02593 0.00903 -3.11828 3.12568 -0.03018 -0.00209 3.12522 0.00000 -0.00002 0.00001 0.00014 -0.00020 -0.00005 -0.00009 0.00013 -0.00007 0.00010 -0.00011 -0.00008 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00003 -0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00005 0.00005 -0.00006 0.00002 0.00004 0.00003 -0.00012 -0.00004 0.00002 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00001 -0.00001 0.00003 -0.00016 -0.00013 0.00030 0.00003 0.00008 -0.00011 -0.00005 -0.00005 -0.00006 0.00004 0.00010 -0.00003 -0.00001 -0.00043 0.00005 0.00019 0.00021 0.00006 -0.00007 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00027 -0.00030 0.00002 0.00020 0.00002 -0.00022 0.00011 -0.00002 -0.00009 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00004 -0.00003 0.00004 -0.00006 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00010 -0.00002 0.00003 -0.00023 0.00009 0.00004 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00003 -0.00001 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-3.764875e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 692 A 692 1115 718 109 109 3133.7196893231 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 -0.0622900272 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.504400 0.000000 5.382876 5.391860 0.000000 7.167571 7.333670 5.660890 0.000000 5.890569 5.451599 3.702157 2.204486 0.000000 3.311910 5.525179 7.155333 6.449842 5.807692 0.000000 4.881027 3.744405 5.385139 4.207724 3.127495 3.514511 0.000000 3.774403 4.395408 6.546717 5.807318 4.965244 1.401453 2.257899 0.000000 4.422529 7.502981 5.975273 4.008962 4.213985 4.107355 4.501260 4.398900 0.000000 5.203129 7.332936 5.480865 2.697847 3.169388 4.834558 4.176610 4.747284 1.349614 0.000000 4.077043 3.428493 6.754959 6.865040 5.688674 2.407042 2.811087 1.475066 5.739733 6.036159 0.000000 3.152714 3.086694 6.084122 7.425886 5.927658 2.995380 3.608659 2.497980 5.980157 6.365159 1.553179 0.000000 5.038269 4.464781 8.257116 8.111118 7.121071 2.911583 4.108731 2.479096 6.798645 7.225405 1.524199 2.535480 0.000000 2.760236 2.747659 4.580331 6.610712 4.867710 3.599531 3.281271 2.985177 5.436310 5.645311 2.556192 1.508800 3.891637 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6.992833 6.238310 7.089341 5.117440 5.766896 5.149699 0.000000 5.143656 6.996711 8.387761 6.096094 6.178036 2.094934 4.083620 2.631746 4.030421 4.664319 3.891894 4.922410 4.089024 5.440410 3.060587 3.048711 5.490165 6.329843 4.173902 2.977996 6.336234 7.094331 5.229568 7.065426 1.093419 4.920284 4.455074 4.793964 5.836801 3.933960 3.824952 5.180186 2.769851 6.658702 7.896834 5.062593 0.000000 4.645068 7.486080 8.934893 7.531954 7.364272 2.020945 5.244997 3.245113 4.694517 5.668964 4.177563 4.830917 4.075009 5.566976 4.096919 4.092457 5.498876 6.729741 5.370229 3.574311 6.530491 7.619113 6.600470 7.500505 1.091205 5.262771 5.054740 4.321597 5.695853 3.458211 4.101662 5.099422 2.817506 6.762847 8.546694 6.568830 1.788533 0.000000 5.324730 6.651999 9.077382 7.511309 7.238002 2.099490 4.577440 2.625456 5.550441 6.211209 3.257085 4.360151 2.807407 5.336634 3.691376 4.252161 5.706257 6.296880 5.549434 4.319968 6.826127 7.338621 6.473828 7.542057 1.091395 6.445316 3.967186 4.155538 5.052430 2.475554 2.494539 3.842466 3.895787 7.310489 8.141584 6.156135 1.790868 1.787523 0.000000 4.623599 8.940877 7.272840 5.990688 6.196505 4.780137 6.279663 5.574453 2.077889 3.311865 6.848330 6.887127 7.680497 6.513470 5.243444 3.956291 5.496472 7.451684 4.195691 2.625242 5.554656 7.536142 5.629827 6.636834 5.025965 1.088747 7.472650 6.491880 7.963126 7.338962 7.943322 8.651548 2.465907 5.036743 8.449320 6.340002 4.747927 4.721789 6.115894 0.000000 6.041698 9.594269 7.658004 5.106672 5.919251 5.695156 6.474157 6.234339 2.094100 2.760022 7.635960 7.919520 8.523031 7.462855 5.613394 4.177699 6.554594 8.186593 3.907693 3.176555 6.429218 8.124742 5.137394 7.262091 5.735506 1.091068 8.078960 7.709116 9.010164 8.335367 8.603840 9.539380 3.497643 5.957314 8.902226 5.878310 5.128845 5.618651 6.779754 1.783330 0.000000 5.203232 9.036653 6.360036 5.172506 5.436353 5.837642 6.406260 6.300468 2.089166 2.697069 7.542625 7.494207 8.616614 6.778525 5.613997 4.202677 5.654792 7.452744 3.878643 3.227550 5.271150 7.207757 5.066717 6.142511 6.291140 1.090452 7.981320 7.285516 8.552080 8.448859 8.899657 9.535844 3.576526 4.595679 7.999681 5.985910 5.897336 6.203686 7.367192 1.781540 1.783264 0.000000 C16H16Cl3F2N3O2 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 0 410.5459063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;8;9;10;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0Cl0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7611,-.7412,2.831;-3.3659,1.7675,-1.3187;.8845,4.0713,1.0684;3.8057,.7695,-2.4827;2.0758,1.8435,-1.6378;-.7717,-2.844,.2724;-.2577,-.208,-1.9946;-1.0402,-1.9177,-.7444;3.0726,-1.48,.7536;3.4825,-.5915,-.1759;-2.4526,-1.4963,-.8009;-2.849,-.695,.4692;-3.3824,-2.6864,-1.0068;-1.9828,.5185,.7004;-.0299,-1.0621,-1.1305;1.3105,-1.1672,-.5306;-.966,.5695,1.667;-2.0897,1.6655,-.1044;2.4269,-.3911,-.9534;1.7924,-1.8539,.5829;-.0833,1.6382,1.7972;-1.2385,2.7575,-.0109;2.4995,.5955,-2.075;-.2267,2.7161,.9386;-.4432,-4.1347,-.2819;4.0024,-1.9383,1.7768;-2.5081,-.8458,-1.6704;-2.8082,-1.3616,1.3292;-3.8903,-.388,.3496;-3.3398,-3.3766,-.161;-3.1235,-3.2278,-1.9194;-4.4106,-2.3287,-1.1017;1.3202,-2.5462,1.2543;.6945,1.6235,2.548;-1.3535,3.6086,-.6674;1.9,.3272,-2.9404;.4625,-4.0733,-.8914;-.2661,-4.7759,.5832;-1.2692,-4.5299,-.8758;3.4648,-2.5822,2.4709;4.817,-2.4954,1.3115;4.4052,-1.0775,2.3115; 0.1851150 0.1680554 0.1287429 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= 692 RedAO= T EigKep= 1.08D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 6.37D-07 NBFU= 689 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= 707 706 706 706 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2514.73122960016 -2514.73122960 1 2.507059852111e+03 -1.220312408495e+04 4.047676031130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245676845 LenY= 4245160603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12979 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 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= 6.32D-14 1.00D-09 XBig12= 2.61D+02 4.63D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.32D-14 1.00D-09 XBig12= 5.42D+01 1.29D+00. 126 vectors produced by pass 2 Test12= 6.32D-14 1.00D-09 XBig12= 5.53D-01 7.52D-02. 126 vectors produced by pass 3 Test12= 6.32D-14 1.00D-09 XBig12= 2.97D-03 4.14D-03. 126 vectors produced by pass 4 Test12= 6.32D-14 1.00D-09 XBig12= 9.15D-06 2.19D-04. 115 vectors produced by pass 5 Test12= 6.32D-14 1.00D-09 XBig12= 1.84D-08 8.59D-06. 62 vectors produced by pass 6 Test12= 6.32D-14 1.00D-09 XBig12= 2.74D-11 3.37D-07. 4 vectors produced by pass 7 Test12= 6.32D-14 1.00D-09 XBig12= 4.29D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 811 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.454 37.168 351.995 54.890 -45.039 306.047 400.538 42.234 394.184 63.956 -65.683 365.154 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT151042.900S 2022-01-14T06:47:51.000 -101.56426 -101.56402 -101.56306 -24.69088 -24.68649 -19.17846 -19.10270 -14.41270 -14.39364 -14.35114 -10.33945 -10.29585 -10.25726 -10.25622 -10.25440 -10.22556 -10.22179 -10.22135 -10.21620 -10.21604 -10.21098 -10.20142 -10.20100 -10.19711 -10.18391 -10.16162 -9.47911 -9.47868 -9.47814 -7.24363 -7.24330 -7.24271 -7.23400 -7.23354 -7.23351 -7.23314 -7.23297 -7.23252 -1.25354 -1.19643 -1.11143 -1.07635 -1.04585 -0.92882 -0.89227 -0.88406 -0.88280 -0.86989 -0.82271 -0.81850 -0.79719 -0.76070 -0.75168 -0.75087 -0.70536 -0.69282 -0.68942 -0.65458 -0.62343 -0.62180 -0.60549 -0.59015 -0.57525 -0.55420 -0.54966 -0.54466 -0.52633 -0.52454 -0.51699 -0.50148 -0.49422 -0.48839 -0.48233 -0.47503 -0.45497 -0.45336 -0.44968 -0.44398 -0.44270 -0.43654 -0.43190 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1.84619 1.85295 1.86402 1.87558 1.88408 1.88988 1.89978 1.90746 1.91820 1.92358 1.92931 1.93631 1.94229 1.94739 1.95324 1.96129 1.97049 1.97902 1.98892 1.99387 1.99775 2.03005 2.03599 2.05315 2.05715 2.07238 2.08016 2.08454 2.08980 2.10496 2.12000 2.12565 2.13263 2.14864 2.16562 2.17452 2.18557 2.19004 2.20301 2.21790 2.23165 2.25018 2.26523 2.26718 2.28971 2.29781 2.30161 2.31533 2.32684 2.33674 2.35349 2.36273 2.36506 2.38302 2.39677 2.41317 2.42021 2.42336 2.43888 2.44895 2.46351 2.47140 2.49158 2.50373 2.50989 2.51627 2.52997 2.53509 2.53993 2.54690 2.55542 2.56311 2.56765 2.57161 2.58110 2.59086 2.59916 2.60904 2.61156 2.61709 2.62879 2.64254 2.64929 2.66473 2.67366 2.70063 2.72112 2.72645 2.73359 2.73884 2.74684 2.75035 2.76639 2.77741 2.78775 2.79664 2.79915 2.80502 2.81253 2.83191 2.84590 2.85292 2.87025 2.88146 2.89261 2.90173 2.91021 2.92134 2.93738 2.94663 2.95954 2.96472 2.97972 2.98752 3.00036 3.00897 3.04352 3.05392 3.05857 3.07143 3.08315 3.08720 3.10782 3.12777 3.13452 3.15977 3.17528 3.21212 3.22734 3.23649 3.25291 3.27707 3.28078 3.30466 3.35517 3.37872 3.38942 3.39984 3.41310 3.45801 3.49338 3.51098 3.55177 3.63505 3.65577 3.67423 3.69074 3.70672 3.72709 3.74873 3.75836 3.78436 3.79072 3.79644 3.80211 3.82095 3.82291 3.82514 3.83370 3.83741 3.85524 3.87146 3.88038 3.90648 3.96574 4.00912 4.03278 4.04340 4.05360 4.09378 4.09796 4.11394 4.12222 4.15312 4.23127 4.28516 4.30545 4.34135 4.39793 4.59433 4.62877 4.78416 4.81051 4.91991 4.96190 5.00485 5.18196 5.19550 5.31641 5.44445 5.45348 5.70070 5.90612 6.35828 6.40145 6.41476 6.46017 6.57432 6.73437 9.79092 9.83059 9.86792 23.50548 23.69437 23.79729 23.83591 23.89672 23.90338 23.91557 23.93370 23.93718 23.95239 23.97152 23.99850 24.04306 24.06115 24.11383 24.12576 25.95198 25.97240 26.13665 26.16340 26.27280 26.36502 26.73648 26.81839 26.92491 35.52159 35.53964 35.60354 49.96585 50.08054 66.78818 66.82924 215.78762 215.83412 215.87724 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 Cl Cl Cl F F O O N N N 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 H H H -0.380608 0.131736 0.164628 -0.148755 -0.121177 0.075620 -0.340030 -0.095160 0.159165 -0.182104 0.310469 -1.306655 -0.706098 1.280938 0.040998 0.868658 0.577245 -0.077225 -0.642357 -0.374915 -1.407115 -1.653199 -0.247585 1.513241 -0.248693 -0.285728 0.194244 0.205686 0.208819 0.186910 0.177260 0.170006 0.191043 0.197494 0.204824 0.239459 0.174848 0.186532 0.175929 0.183259 0.199205 0.199190 -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 Cl Cl Cl F F O O N N N C C C C C C C C C C C C C C C C -0.380608 0.131736 0.164628 -0.148755 -0.121177 0.075620 -0.340030 -0.095160 0.159165 -0.182104 0.504713 -0.892151 -0.171921 1.280938 0.040998 0.868658 0.577245 -0.077225 -0.642357 -0.183872 -1.209621 -1.448375 -0.008126 1.513241 0.288616 0.295925 -0.00000 -1.00326900e+00 -3.82276103e+00 1.91172010e+00 3.61453979e+02 3.71680453e+01 3.51994589e+02 5.48904853e+01 -4.50392391e+01 3.06046876e+02 -16.6463 -13.4948 -0.0016 -0.0012 0.0005 6.2057 10.1289 25.2068 32.7662 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 -11.3061 23.9521 32.5852 37.4311 53.6288 70.8193 77.0090 80.8467 102.0958 108.7325 132.7183 135.8637 148.1316 160.0036 171.4532 191.0677 192.1546 194.7015 198.8439 211.9197 223.6297 252.4698 255.8953 279.8226 291.7225 325.8479 343.8979 354.2236 368.9695 382.7559 384.7769 421.2434 440.9811 441.8358 463.4251 502.0776 519.2970 530.5622 542.5804 564.1211 581.2360 614.0678 631.4444 671.0243 694.2538 705.1931 726.5522 754.6048 769.6417 776.4024 806.6307 854.9979 871.0378 871.8411 880.5592 882.3386 917.9522 924.8003 967.7296 972.1093 1034.2533 1040.6124 1045.2563 1084.5497 1090.5850 1095.3747 1120.8949 1146.6012 1149.7649 1167.4649 1167.7903 1177.5122 1186.9763 1209.0203 1215.1911 1228.1813 1256.0939 1306.4448 1314.7515 1325.5834 1331.0678 1357.1144 1366.4077 1375.9610 1398.8901 1411.3015 1415.6593 1437.0968 1445.2033 1462.8862 1465.3794 1467.8166 1469.7861 1473.2160 1483.4626 1488.6736 1494.5015 1503.6203 1514.4354 1519.4710 1557.2776 1578.7775 1611.0381 1627.4640 3031.8647 3036.8340 3057.3996 3068.7567 3103.8514 3108.6223 3112.0800 3123.1170 3132.0152 3134.2418 3142.8402 3154.8939 3164.7738 3216.3542 3221.4042 3311.7526 9.0458 13.9875 10.7944 5.9965 6.6889 5.9102 1.9685 2.9996 6.6638 3.8646 5.3104 7.6651 4.4978 5.1660 1.1109 4.2588 4.0064 22.8321 4.6981 7.2549 6.6310 4.4414 4.5002 1.1451 4.3429 5.2134 3.3472 5.0561 30.6917 7.3645 5.5474 3.8507 7.3486 8.1351 6.2524 5.6891 3.2279 4.5849 6.0832 6.7106 3.6210 4.6501 4.6880 4.3411 6.7192 4.5570 6.6847 6.3469 6.2008 9.6111 6.0619 5.3018 1.5211 1.4993 3.9786 1.3892 2.3275 1.8572 9.5407 3.6609 6.3065 2.6705 7.8257 4.6686 1.5800 2.2739 2.8419 3.1551 1.3278 2.4934 2.9269 1.4673 1.6462 1.5023 2.0707 2.4287 1.8747 2.3573 2.4757 1.7759 1.8396 1.4574 1.9832 1.3647 1.5054 2.5416 1.3106 2.5853 1.6101 1.1303 3.0112 1.0578 1.0460 1.4375 1.0487 1.0711 1.0828 1.0663 2.0179 5.2824 5.1819 7.8438 6.9568 11.9319 1.0300 1.0350 1.0323 1.0654 1.1015 1.1034 1.1054 1.0965 1.1066 1.1068 1.0881 1.1062 1.0894 1.0937 1.0939 1.0998 0.0007 0.0047 0.0068 0.0050 0.0113 0.0175 0.0069 0.0116 0.0409 0.0269 0.0551 0.0834 0.0581 0.0779 0.0192 0.0916 0.0872 0.5100 0.1094 0.1920 0.1954 0.1668 0.1736 0.0528 0.2178 0.3261 0.2332 0.3738 2.4618 0.6357 0.4839 0.4026 0.8420 0.9357 0.7911 0.8450 0.5129 0.7604 1.0551 1.2582 0.7207 1.0331 1.1013 1.1517 1.9081 1.3352 2.0791 2.1294 2.1641 3.4135 2.3239 2.2835 0.6799 0.6714 1.8176 0.6372 1.1555 0.9359 5.2643 2.0383 3.9746 1.7038 5.0376 3.2355 1.1072 1.6075 2.1037 2.4439 1.0342 2.0023 2.3518 1.1987 1.3666 1.2938 1.8016 2.1585 1.7427 2.3706 2.5214 1.8386 1.9203 1.5815 2.1816 1.5223 1.7356 2.9826 1.5475 3.1458 1.9813 1.4252 3.8096 1.3428 1.3314 1.8382 1.3597 1.3986 1.4249 1.4204 2.7268 7.1857 7.4041 11.5190 10.6383 18.6201 5.5784 5.6236 5.6851 5.9114 6.2525 6.2822 6.3077 6.3013 6.3959 6.4062 6.3325 6.4870 6.4288 6.6664 6.6883 7.1068 2.3453 0.7870 0.5955 2.4388 0.7518 1.2690 0.4347 1.3929 0.6699 0.3601 4.9180 1.2657 1.9714 0.6944 0.2165 9.2147 6.9880 0.4267 0.1515 0.8374 3.2067 3.6193 13.7071 0.7240 1.3361 4.8850 3.6552 10.9859 0.4114 40.3439 2.6219 10.6619 3.4935 13.9542 7.6976 4.2696 16.1667 12.6993 26.3641 5.0136 14.6859 22.9844 1.2859 6.0137 26.7107 27.0019 16.5649 37.3984 56.6564 101.1071 84.9548 78.8995 21.1405 46.7479 70.4308 5.0519 2.1450 34.5816 360.8921 68.8040 144.8887 82.8995 189.9641 3.2910 29.5980 77.8618 27.7976 18.2755 1.3810 38.4864 6.4918 4.6046 68.3689 9.9624 80.7200 0.2803 13.2779 67.2385 8.5146 8.7038 17.6016 112.0866 152.9793 12.4386 97.0587 57.3144 28.3635 77.9920 51.9084 4.6577 98.6404 19.2487 12.8474 42.3542 12.6834 3.4364 18.9109 13.7873 3.5262 72.6827 158.5776 110.5248 136.6363 577.5770 37.6249 37.0391 34.0413 18.9014 25.9526 43.2936 25.0818 4.3325 9.6910 17.7528 6.9977 4.9865 7.7936 5.4834 4.6289 11.9456 0.14 0.06 -0.07 -0.12 -0.02 0.04 -0.09 0.12 -0.14 0.02 0.09 0.16 0.01 0.00 0.25 -0.01 -0.04 -0.02 0.03 0.04 0.08 0.01 -0.00 0.01 0.04 -0.19 -0.03 0.04 -0.12 0.03 0.01 0.02 0.01 0.03 0.01 0.02 -0.00 0.03 -0.00 0.00 0.03 -0.01 0.02 -0.01 0.04 0.03 -0.06 0.02 0.04 0.06 -0.06 -0.07 0.03 -0.01 0.03 -0.05 0.06 0.03 -0.16 -0.04 0.02 0.09 -0.09 -0.10 0.05 -0.04 0.02 0.04 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Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H16Cl3F2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.5459063999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pydiflumetofen CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 35 19 19 16 16 14 14 14 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 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 3 3 1 1 0 0 2 2 2 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 1 1 1 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 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 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 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 718 A 692 A 692 1115 718 109 109 3133.7196893231 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 -0.0622900272 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.504400 0.000000 5.382876 5.391860 0.000000 7.167571 7.333670 5.660890 0.000000 5.890569 5.451599 3.702157 2.204486 0.000000 3.311910 5.525179 7.155333 6.449842 5.807692 0.000000 4.881027 3.744405 5.385139 4.207724 3.127495 3.514511 0.000000 3.774403 4.395408 6.546717 5.807318 4.965244 1.401453 2.257899 0.000000 4.422529 7.502981 5.975273 4.008962 4.213985 4.107355 4.501260 4.398900 0.000000 5.203129 7.332936 5.480865 2.697847 3.169388 4.834558 4.176610 4.747284 1.349614 0.000000 4.077043 3.428493 6.754959 6.865040 5.688674 2.407042 2.811087 1.475066 5.739733 6.036159 0.000000 3.152714 3.086694 6.084122 7.425886 5.927658 2.995380 3.608659 2.497980 5.980157 6.365159 1.553179 0.000000 5.038269 4.464781 8.257116 8.111118 7.121071 2.911583 4.108731 2.479096 6.798645 7.225405 1.524199 2.535480 0.000000 2.760236 2.747659 4.580331 6.610712 4.867710 3.599531 3.281271 2.985177 5.436310 5.645311 2.556192 1.508800 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0.1851150 0.1680554 0.1287429 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= 692 RedAO= T EigKep= 1.08D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 6.37D-07 NBFU= 689 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= 707 706 706 706 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2514.73122959998 -2514.73122960020 -0.000000000217 -2514.73122960 2 2.507059852192e+03 -1.220312408599e+04 4.047676032089e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245676845 LenY= 4245160603 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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0.34628 0.35133 0.35355 0.35694 0.36067 0.36223 0.36685 0.37780 0.38125 0.38655 0.38979 0.39234 0.39615 0.40116 0.41011 0.41665 0.42075 0.42141 0.42555 0.42917 0.43436 0.43865 0.44488 0.45293 0.45660 0.45812 0.46493 0.46888 0.47484 0.48252 0.48970 0.49333 0.49428 0.49841 0.50695 0.51203 0.51484 0.51827 0.52139 0.53082 0.53403 0.53724 0.54250 0.54771 0.54886 0.55741 0.56905 0.57326 0.57779 0.58899 0.59244 0.60458 0.61196 0.61288 0.61574 0.61849 0.62417 0.62787 0.63182 0.63752 0.64401 0.65141 0.65764 0.65991 0.66386 0.66690 0.67074 0.67536 0.68279 0.68520 0.68815 0.69659 0.69983 0.70456 0.70580 0.71124 0.71824 0.72063 0.72939 0.73293 0.73777 0.74030 0.74107 0.74983 0.75468 0.76216 0.76606 0.77677 0.78499 0.79078 0.80242 0.80565 0.81336 0.81967 0.82989 0.84254 0.84449 0.85723 0.86247 0.86402 0.87391 0.87665 0.88281 0.88846 0.89038 0.89909 0.90281 0.90406 0.91231 0.91859 0.92134 0.92791 0.93012 0.93397 0.93673 0.94667 0.95916 0.96888 0.97108 0.97312 0.98261 0.98811 0.99199 0.99634 0.99870 1.01034 1.01216 1.02267 1.03032 1.04510 1.05335 1.05655 1.06232 1.06645 1.07905 1.08767 1.10235 1.10692 1.11692 1.12167 1.12901 1.14721 1.15076 1.16768 1.17485 1.17973 1.18794 1.19898 1.20764 1.21432 1.21616 1.22996 1.23854 1.25054 1.25689 1.26296 1.28337 1.28812 1.29368 1.30305 1.31330 1.32445 1.33051 1.33684 1.34311 1.35190 1.36898 1.37356 1.38441 1.39368 1.41380 1.41875 1.42325 1.43576 1.44625 1.45249 1.46649 1.47567 1.47844 1.48554 1.50169 1.50614 1.52118 1.52308 1.53103 1.53527 1.53797 1.54606 1.55280 1.55438 1.55763 1.56698 1.56775 1.57541 1.58370 1.58721 1.59248 1.59909 1.60337 1.61867 1.61948 1.63005 1.63542 1.64295 1.64834 1.65911 1.66699 1.67351 1.67964 1.68511 1.69565 1.70402 1.71199 1.71678 1.71862 1.72679 1.74778 1.76234 1.76604 1.77842 1.78871 1.79528 1.80163 1.81493 1.83079 1.84619 1.85295 1.86402 1.87558 1.88408 1.88988 1.89978 1.90746 1.91820 1.92358 1.92931 1.93631 1.94229 1.94739 1.95324 1.96129 1.97049 1.97902 1.98892 1.99387 1.99775 2.03005 2.03599 2.05315 2.05715 2.07238 2.08016 2.08454 2.08980 2.10496 2.12000 2.12565 2.13263 2.14864 2.16562 2.17452 2.18557 2.19004 2.20301 2.21790 2.23165 2.25018 2.26523 2.26718 2.28971 2.29781 2.30161 2.31533 2.32684 2.33674 2.35349 2.36273 2.36506 2.38302 2.39677 2.41317 2.42021 2.42336 2.43888 2.44895 2.46351 2.47140 2.49158 2.50373 2.50989 2.51627 2.52997 2.53509 2.53993 2.54690 2.55542 2.56311 2.56765 2.57161 2.58110 2.59086 2.59916 2.60904 2.61156 2.61709 2.62879 2.64254 2.64929 2.66473 2.67366 2.70063 2.72112 2.72645 2.73359 2.73884 2.74684 2.75035 2.76639 2.77741 2.78775 2.79664 2.79915 2.80502 2.81253 2.83191 2.84590 2.85292 2.87025 2.88146 2.89261 2.90173 2.91021 2.92134 2.93738 2.94663 2.95954 2.96472 2.97972 2.98752 3.00036 3.00897 3.04352 3.05392 3.05857 3.07143 3.08315 3.08720 3.10782 3.12777 3.13452 3.15977 3.17528 3.21212 3.22734 3.23649 3.25291 3.27707 3.28078 3.30466 3.35517 3.37872 3.38942 3.39984 3.41310 3.45801 3.49338 3.51098 3.55177 3.63505 3.65577 3.67423 3.69074 3.70672 3.72709 3.74873 3.75836 3.78436 3.79072 3.79644 3.80211 3.82095 3.82291 3.82514 3.83370 3.83741 3.85524 3.87146 3.88038 3.90648 3.96574 4.00912 4.03278 4.04340 4.05360 4.09378 4.09796 4.11394 4.12222 4.15312 4.23127 4.28516 4.30545 4.34135 4.39793 4.59433 4.62877 4.78416 4.81051 4.91991 4.96190 5.00485 5.18196 5.19550 5.31641 5.44445 5.45348 5.70070 5.90612 6.35828 6.40145 6.41476 6.46017 6.57432 6.73437 9.79092 9.83059 9.86792 23.50548 23.69437 23.79729 23.83591 23.89672 23.90338 23.91557 23.93370 23.93718 23.95239 23.97152 23.99850 24.04306 24.06115 24.11383 24.12576 25.95198 25.97240 26.13665 26.16340 26.27280 26.36502 26.73648 26.81839 26.92491 35.52159 35.53964 35.60354 49.96585 50.08054 66.78818 66.82924 215.78762 215.83412 215.87724 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 Cl Cl Cl F F O O N N N 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 H H H -0.380608 0.131736 0.164628 -0.148755 -0.121177 0.075620 -0.340030 -0.095160 0.159165 -0.182104 0.310469 -1.306655 -0.706098 1.280938 0.040998 0.868658 0.577245 -0.077225 -0.642357 -0.374915 -1.407115 -1.653199 -0.247585 1.513241 -0.248693 -0.285728 0.194244 0.205686 0.208819 0.186910 0.177260 0.170006 0.191043 0.197494 0.204824 0.239459 0.174848 0.186532 0.175929 0.183259 0.199205 0.199190 -0.00000 -2.5501 -9.7165 4.8591 11.1590 -173.1197 -153.6257 -174.2614 -10.6395 17.9934 -0.8488 -6.1174 13.3766 -7.2592 -10.6395 17.9934 -0.8488 -31.4905 -105.1467 -9.0198 12.3603 -73.6234 57.6292 30.3806 -18.2015 -4.3325 -16.1243 -5331.2021 -4347.0101 -2264.9989 -71.7468 272.5376 0.7789 -112.6004 26.9925 -66.7707 -1572.2960 -1231.1485 -1129.0555 -42.8116 66.9592 -29.8996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2022-01-14T00:00:00.000 0 Wavefunction pydiflumetofen CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2514.7312296 RMSD=3.157e-09 Dipole=1.8112625,-3.6234707,1.6924864 Quadrupole=10.0518715,-5.0919349,-4.9599366,-8.5231987,9.7174158,8.5693154 PG=C01 [X(C16H16Cl3F2N3O2)] 0 0.0112786718 -1.2638344341 2.7949393061 0 -3.6876048679 -0.8941820078 -1.2646222649 0 -1.9682123487 3.5178211764 1.3141507665 0 2.3305199778 3.153594568 -2.3510799064 0 0.3404939263 2.7728218085 -1.4824222332 0 1.3383397773 -2.7163678667 0.1307693372 0 -0.0639965199 -0.2871194665 -1.9867745683 0 0.5038065329 -2.1481351027 -0.8412056374 0 3.3334704544 0.8199722056 0.7505438636 0 3.0350219008 1.8035045783 -0.1241283576 0 -0.8359452214 -2.762407015 -0.9008381697 0 -1.6360152918 -2.4883419681 0.4019055742 0 -0.7524047854 -4.2575875952 -1.184807894 0 -1.7822603605 -1.0188364963 0.7111689575 0 0.6890678527 -0.8203209517 -1.1642697527 0 1.7772507359 -0.0443273596 -0.5468761027 0 -1.0323784068 -0.3581108218 1.697059363 0 -2.6367901196 -0.1893455714 -0.034760082 0 2.0940064158 1.2959103576 -0.9088979616 0 2.6158072752 -0.2968903376 0.5378347093 0 -1.0727159712 1.0188508094 1.8982762635 0 -2.7170107942 1.1861865083 0.1304845755 0 1.4734386532 2.1399003186 -1.9762806166 0 -1.9102175598 1.7752049636 1.0943405617 0 2.4255951994 -3.4382457457 -0.4838109499 0 4.3555634438 1.0388247994 1.7649229841 0 -1.3253583111 -2.2675876898 -1.7362183621 0 -1.1472076792 -3.0044351474 1.2267090933 0 -2.6229141198 -2.9399207236 0.2799293037 0 -0.2468559927 -4.7894657722 -0.3753064438 0 -0.2195725091 -4.4459113334 -2.11946696 0 -1.7623675943 -4.6638577376 -1.2792563993 0 2.7325561033 -1.1614781849 1.1638786652 0 -0.463463484 1.48347333 2.661072482 0 -3.3790522624 1.7811776163 -0.4829250296 0 1.1824663769 1.5869162092 -2.864984681 0 3.0521312328 -2.7632114717 -1.0731716665 0 3.0000546567 -3.8455082201 0.3497734917 0 2.0540489379 -4.2496591047 -1.1120654506 0 4.3917312254 0.1661704989 2.4149511107 0 5.3251602353 1.1830959969 1.2858641539 0 4.1006433301 1.9225917388 2.3506342584 Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H16Cl3F2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.5459063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;8;9;10;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0Cl0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0113,-1.2638,2.7949;-3.6876,-.8942,-1.2646;-1.9682,3.5178,1.3142;2.3305,3.1536,-2.3511;.3405,2.7728,-1.4824;1.3383,-2.7164,.1308;-.064,-.2871,-1.9868;.5038,-2.1481,-.8412;3.3335,.82,.7505;3.035,1.8035,-.1241;-.8359,-2.7624,-.9008;-1.636,-2.4883,.4019;-.7524,-4.2576,-1.1848;-1.7823,-1.0188,.7112;.6891,-.8203,-1.1643;1.7773,-.0443,-.5469;-1.0324,-.3581,1.6971;-2.6368,-.1893,-.0348;2.094,1.2959,-.9089;2.6158,-.2969,.5378;-1.0727,1.0189,1.8983;-2.717,1.1862,.1305;1.4734,2.1399,-1.9763;-1.9102,1.7752,1.0943;2.4256,-3.4382,-.4838;4.3556,1.0388,1.7649;-1.3254,-2.2676,-1.7362;-1.1472,-3.0044,1.2267;-2.6229,-2.9399,.2799;-.2469,-4.7895,-.3753;-.2196,-4.4459,-2.1195;-1.7624,-4.6639,-1.2793;2.7326,-1.1615,1.1639;-.4635,1.4835,2.6611;-3.3791,1.7812,-.4829;1.1825,1.5869,-2.865;3.0521,-2.7632,-1.0732;3.0001,-3.8455,.3498;2.054,-4.2497,-1.1121;4.3917,.1662,2.415;5.3252,1.1831,1.2859;4.1006,1.9226,2.3506; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pydiflumetofen CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 35 19 19 16 16 14 14 14 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 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 3 3 1 1 0 0 2 2 2 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 1 1 1 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 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 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 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 718 A 692 A 692 1115 718 109 109 3133.7196893231 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 -0.0622900272 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.504400 0.000000 5.382876 5.391860 0.000000 7.167571 7.333670 5.660890 0.000000 5.890569 5.451599 3.702157 2.204486 0.000000 3.311910 5.525179 7.155333 6.449842 5.807692 0.000000 4.881027 3.744405 5.385139 4.207724 3.127495 3.514511 0.000000 3.774403 4.395408 6.546717 5.807318 4.965244 1.401453 2.257899 0.000000 4.422529 7.502981 5.975273 4.008962 4.213985 4.107355 4.501260 4.398900 0.000000 5.203129 7.332936 5.480865 2.697847 3.169388 4.834558 4.176610 4.747284 1.349614 0.000000 4.077043 3.428493 6.754959 6.865040 5.688674 2.407042 2.811087 1.475066 5.739733 6.036159 0.000000 3.152714 3.086694 6.084122 7.425886 5.927658 2.995380 3.608659 2.497980 5.980157 6.365159 1.553179 0.000000 5.038269 4.464781 8.257116 8.111118 7.121071 2.911583 4.108731 2.479096 6.798645 7.225405 1.524199 2.535480 0.000000 2.760236 2.747659 4.580331 6.610712 4.867710 3.599531 3.281271 2.985177 5.436310 5.645311 2.556192 1.508800 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0.1851150 0.1680554 0.1287429 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= 692 RedAO= T EigKep= 1.08D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 6.37D-07 NBFU= 689 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= 707 706 706 706 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2514.73122959997 -2514.73122960019 -0.000000000218 -2514.73122960 2 2.507059852192e+03 -1.220312408599e+04 4.047676032089e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245676845 LenY= 4245160603 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 4.7224 262.54 0.0345 0.000 104 110 0.12196 105 110 -0.17301 105 112 0.10934 107 110 0.12364 107 111 -0.11358 108 110 -0.23223 109 110 0.54970 109 111 0.15719 -2514.55768403 2 Singlet-A 4.7915 258.76 0.0079 0.000 105 110 0.15688 107 110 -0.18966 107 111 -0.14558 108 110 -0.34314 108 112 -0.17299 109 110 -0.19314 109 111 0.43513 3 Singlet-A 4.9916 248.39 0.0128 0.000 104 110 -0.22744 104 112 0.11486 105 110 0.37278 105 112 -0.18005 107 110 -0.18720 107 112 0.13356 108 110 0.11792 109 110 0.36871 109 111 -0.11906 109 112 0.15246 4 Singlet-A 5.1593 240.31 0.0595 0.000 107 111 0.28641 108 110 0.40052 109 111 0.44630 109 113 -0.10979 5 Singlet-A 5.1769 239.50 0.0061 0.000 106 110 -0.10373 107 110 0.46339 109 112 0.49645 6 Singlet-A 5.2590 235.76 0.0735 0.000 104 110 0.12746 105 110 -0.22923 106 110 -0.10309 107 110 -0.34022 107 113 -0.13959 108 110 0.15609 108 111 0.15420 108 112 -0.13287 109 112 0.24706 109 113 0.35087 7 Singlet-A 5.3044 233.74 0.0080 0.000 107 111 0.40592 107 113 -0.14267 108 110 -0.22539 108 112 0.28921 109 111 0.10241 109 113 0.37364 8 Singlet-A 5.3569 231.45 0.0916 0.000 105 110 -0.18375 106 110 -0.20569 107 110 -0.19235 107 112 0.18926 108 110 -0.13193 108 112 0.36637 108 113 0.15402 109 112 0.25716 109 113 -0.28634 9 Singlet-A 5.4145 228.98 0.0057 0.000 106 110 -0.19763 106 113 0.10104 107 111 -0.15944 108 111 -0.37098 108 113 0.47156 109 113 0.18145 10 Singlet-A 5.4895 225.86 0.0223 0.000 106 110 0.56373 107 112 0.13117 108 113 0.32667 109 112 0.14687 PT63322.900S 2022-01-14T07:33:34.000 -101.56426 -101.56402 -101.56306 -24.69088 -24.68649 -19.17846 -19.10270 -14.41270 -14.39364 -14.35114 -10.33945 -10.29585 -10.25726 -10.25622 -10.25440 -10.22556 -10.22179 -10.22135 -10.21620 -10.21604 -10.21098 -10.20142 -10.20100 -10.19711 -10.18391 -10.16162 -9.47911 -9.47868 -9.47814 -7.24363 -7.24330 -7.24271 -7.23400 -7.23354 -7.23351 -7.23314 -7.23297 -7.23252 -1.25354 -1.19643 -1.11143 -1.07635 -1.04585 -0.92882 -0.89227 -0.88406 -0.88280 -0.86989 -0.82271 -0.81850 -0.79719 -0.76070 -0.75168 -0.75087 -0.70536 -0.69282 -0.68942 -0.65458 -0.62343 -0.62180 -0.60549 -0.59015 -0.57525 -0.55420 -0.54966 -0.54466 -0.52633 -0.52454 -0.51699 -0.50148 -0.49422 -0.48839 -0.48233 -0.47503 -0.45497 -0.45336 -0.44968 -0.44398 -0.44270 -0.43654 -0.43190 -0.42240 -0.41734 -0.41657 -0.41208 -0.40932 -0.40738 -0.40368 -0.39474 -0.39353 -0.38066 -0.37942 -0.37581 -0.36950 -0.36141 -0.35786 -0.35210 -0.33153 -0.32869 -0.32224 -0.31998 -0.31550 -0.30804 -0.28187 -0.27577 -0.27258 -0.26257 -0.26023 -0.25010 -0.04827 -0.03945 -0.03356 -0.02353 -0.01771 0.00185 0.01020 0.01112 0.01615 0.02007 0.02380 0.02969 0.03264 0.03437 0.03944 0.04267 0.04579 0.05179 0.05404 0.05848 0.06109 0.06503 0.06681 0.06800 0.07537 0.07751 0.08250 0.08316 0.08695 0.09065 0.09179 0.09439 0.09657 0.10347 0.10632 0.10909 0.11274 0.11384 0.11694 0.11858 0.12163 0.12480 0.12724 0.12923 0.13435 0.13533 0.13836 0.14109 0.14182 0.14570 0.15005 0.15229 0.15511 0.15861 0.15988 0.16205 0.16383 0.16935 0.17202 0.17381 0.17774 0.18195 0.18252 0.18414 0.18651 0.18978 0.19224 0.19245 0.19967 0.20315 0.20680 0.20928 0.21234 0.21485 0.21788 0.21952 0.22106 0.22568 0.22886 0.23174 0.23451 0.23606 0.23773 0.24040 0.24164 0.24538 0.24602 0.24880 0.25331 0.25403 0.25501 0.26195 0.26397 0.26421 0.26711 0.27120 0.27388 0.27528 0.27836 0.28331 0.28668 0.28709 0.29278 0.29562 0.29750 0.29934 0.30478 0.30686 0.30985 0.31116 0.31585 0.32043 0.32619 0.32863 0.33003 0.33508 0.33956 0.34319 0.34628 0.35133 0.35355 0.35694 0.36067 0.36223 0.36685 0.37780 0.38125 0.38655 0.38979 0.39234 0.39615 0.40116 0.41011 0.41665 0.42075 0.42141 0.42555 0.42917 0.43436 0.43865 0.44488 0.45293 0.45660 0.45812 0.46493 0.46888 0.47484 0.48252 0.48970 0.49333 0.49428 0.49841 0.50695 0.51203 0.51484 0.51827 0.52139 0.53082 0.53403 0.53724 0.54250 0.54771 0.54886 0.55741 0.56905 0.57326 0.57779 0.58899 0.59244 0.60458 0.61196 0.61288 0.61574 0.61849 0.62417 0.62787 0.63182 0.63752 0.64401 0.65141 0.65764 0.65991 0.66386 0.66690 0.67074 0.67536 0.68279 0.68520 0.68815 0.69659 0.69983 0.70456 0.70580 0.71124 0.71824 0.72063 0.72939 0.73293 0.73777 0.74030 0.74107 0.74983 0.75468 0.76216 0.76606 0.77677 0.78499 0.79078 0.80242 0.80565 0.81336 0.81967 0.82989 0.84254 0.84449 0.85723 0.86247 0.86402 0.87391 0.87665 0.88281 0.88846 0.89038 0.89909 0.90281 0.90406 0.91231 0.91859 0.92134 0.92791 0.93012 0.93397 0.93673 0.94667 0.95916 0.96888 0.97108 0.97312 0.98261 0.98811 0.99199 0.99634 0.99870 1.01034 1.01216 1.02267 1.03032 1.04510 1.05335 1.05655 1.06232 1.06645 1.07905 1.08767 1.10235 1.10692 1.11692 1.12167 1.12901 1.14721 1.15076 1.16768 1.17485 1.17973 1.18794 1.19898 1.20764 1.21432 1.21616 1.22996 1.23854 1.25054 1.25689 1.26296 1.28337 1.28812 1.29368 1.30305 1.31330 1.32445 1.33051 1.33684 1.34311 1.35190 1.36898 1.37356 1.38441 1.39368 1.41380 1.41875 1.42325 1.43576 1.44625 1.45249 1.46649 1.47567 1.47844 1.48554 1.50169 1.50614 1.52118 1.52308 1.53103 1.53527 1.53797 1.54606 1.55280 1.55438 1.55763 1.56698 1.56775 1.57541 1.58370 1.58721 1.59248 1.59909 1.60337 1.61867 1.61948 1.63005 1.63542 1.64295 1.64834 1.65911 1.66699 1.67351 1.67964 1.68511 1.69565 1.70402 1.71199 1.71678 1.71862 1.72679 1.74778 1.76234 1.76604 1.77842 1.78871 1.79528 1.80163 1.81493 1.83079 1.84619 1.85295 1.86402 1.87558 1.88408 1.88988 1.89978 1.90746 1.91820 1.92358 1.92931 1.93631 1.94229 1.94739 1.95324 1.96129 1.97049 1.97902 1.98892 1.99387 1.99775 2.03005 2.03599 2.05315 2.05715 2.07238 2.08016 2.08454 2.08980 2.10496 2.12000 2.12565 2.13263 2.14864 2.16562 2.17452 2.18557 2.19004 2.20301 2.21790 2.23165 2.25018 2.26523 2.26718 2.28971 2.29781 2.30161 2.31533 2.32684 2.33674 2.35349 2.36273 2.36506 2.38302 2.39677 2.41317 2.42021 2.42336 2.43888 2.44895 2.46351 2.47140 2.49158 2.50373 2.50989 2.51627 2.52997 2.53509 2.53993 2.54690 2.55542 2.56311 2.56765 2.57161 2.58110 2.59086 2.59916 2.60904 2.61156 2.61709 2.62879 2.64254 2.64929 2.66473 2.67366 2.70063 2.72112 2.72645 2.73359 2.73884 2.74684 2.75035 2.76639 2.77741 2.78775 2.79664 2.79915 2.80502 2.81253 2.83191 2.84590 2.85292 2.87025 2.88146 2.89261 2.90173 2.91021 2.92134 2.93738 2.94663 2.95954 2.96472 2.97972 2.98752 3.00036 3.00897 3.04352 3.05392 3.05857 3.07143 3.08315 3.08720 3.10782 3.12777 3.13452 3.15977 3.17528 3.21212 3.22734 3.23649 3.25291 3.27707 3.28078 3.30466 3.35517 3.37872 3.38942 3.39984 3.41310 3.45801 3.49338 3.51098 3.55177 3.63505 3.65577 3.67423 3.69074 3.70672 3.72709 3.74873 3.75836 3.78436 3.79072 3.79644 3.80211 3.82095 3.82291 3.82514 3.83370 3.83741 3.85524 3.87146 3.88038 3.90648 3.96574 4.00912 4.03278 4.04340 4.05360 4.09378 4.09796 4.11394 4.12222 4.15312 4.23127 4.28516 4.30545 4.34135 4.39793 4.59433 4.62877 4.78416 4.81051 4.91991 4.96190 5.00485 5.18196 5.19550 5.31641 5.44445 5.45348 5.70070 5.90612 6.35828 6.40145 6.41476 6.46017 6.57432 6.73437 9.79092 9.83059 9.86792 23.50548 23.69437 23.79729 23.83591 23.89672 23.90338 23.91557 23.93370 23.93718 23.95239 23.97152 23.99850 24.04306 24.06115 24.11383 24.12576 25.95198 25.97240 26.13665 26.16340 26.27280 26.36502 26.73648 26.81839 26.92491 35.52159 35.53964 35.60354 49.96585 50.08054 66.78818 66.82924 215.78762 215.83412 215.87724 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 Cl Cl Cl F F O O N N N 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 H H H -0.380608 0.131736 0.164628 -0.148755 -0.121177 0.075620 -0.340030 -0.095160 0.159165 -0.182104 0.310469 -1.306655 -0.706098 1.280938 0.040998 0.868658 0.577245 -0.077225 -0.642357 -0.374915 -1.407115 -1.653199 -0.247585 1.513240 -0.248693 -0.285728 0.194244 0.205686 0.208819 0.186910 0.177260 0.170006 0.191043 0.197494 0.204824 0.239459 0.174848 0.186532 0.175929 0.183259 0.199205 0.199190 -0.00000 -2.5501 -9.7165 4.8591 11.1590 -173.1197 -153.6257 -174.2614 -10.6395 17.9934 -0.8488 -6.1174 13.3766 -7.2592 -10.6395 17.9934 -0.8488 -31.4905 -105.1467 -9.0198 12.3603 -73.6234 57.6292 30.3806 -18.2015 -4.3325 -16.1243 -5331.2021 -4347.0101 -2264.9989 -71.7468 272.5376 0.7789 -112.6004 26.9925 -66.7707 -1572.2960 -1231.1485 -1129.0555 -42.8116 66.9592 -29.8996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2022-01-14T00:00:00.000 0 Electronic spectrum pydiflumetofen CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2514.7312296 RMSD=3.081e-09 PG=C01 [X(C16H16Cl3F2N3O2)] 0 0.0112786718 -1.2638344341 2.7949393061 0 -3.6876048679 -0.8941820078 -1.2646222649 0 -1.9682123487 3.5178211764 1.3141507665 0 2.3305199778 3.153594568 -2.3510799064 0 0.3404939263 2.7728218085 -1.4824222332 0 1.3383397773 -2.7163678667 0.1307693372 0 -0.0639965199 -0.2871194665 -1.9867745683 0 0.5038065329 -2.1481351027 -0.8412056374 0 3.3334704544 0.8199722056 0.7505438636 0 3.0350219008 1.8035045783 -0.1241283576 0 -0.8359452214 -2.762407015 -0.9008381697 0 -1.6360152918 -2.4883419681 0.4019055742 0 -0.7524047854 -4.2575875952 -1.184807894 0 -1.7822603605 -1.0188364963 0.7111689575 0 0.6890678527 -0.8203209517 -1.1642697527 0 1.7772507359 -0.0443273596 -0.5468761027 0 -1.0323784068 -0.3581108218 1.697059363 0 -2.6367901196 -0.1893455714 -0.034760082 0 2.0940064158 1.2959103576 -0.9088979616 0 2.6158072752 -0.2968903376 0.5378347093 0 -1.0727159712 1.0188508094 1.8982762635 0 -2.7170107942 1.1861865083 0.1304845755 0 1.4734386532 2.1399003186 -1.9762806166 0 -1.9102175598 1.7752049636 1.0943405617 0 2.4255951994 -3.4382457457 -0.4838109499 0 4.3555634438 1.0388247994 1.7649229841 0 -1.3253583111 -2.2675876898 -1.7362183621 0 -1.1472076792 -3.0044351474 1.2267090933 0 -2.6229141198 -2.9399207236 0.2799293037 0 -0.2468559927 -4.7894657722 -0.3753064438 0 -0.2195725091 -4.4459113334 -2.11946696 0 -1.7623675943 -4.6638577376 -1.2792563993 0 2.7325561033 -1.1614781849 1.1638786652 0 -0.463463484 1.48347333 2.661072482 0 -3.3790522624 1.7811776163 -0.4829250296 0 1.1824663769 1.5869162092 -2.864984681 0 3.0521312328 -2.7632114717 -1.0731716665 0 3.0000546567 -3.8455082201 0.3497734917 0 2.0540489379 -4.2496591047 -1.1120654506 0 4.3917312254 0.1661704989 2.4149511107 0 5.3251602353 1.1830959969 1.2858641539 0 4.1006433301 1.9225917388 2.3506342584 Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H16Cl3F2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.5459063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;8;9;10;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0Cl0Cl0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0113,-1.2638,2.7949;-3.6876,-.8942,-1.2646;-1.9682,3.5178,1.3142;2.3305,3.1536,-2.3511;.3405,2.7728,-1.4824;1.3383,-2.7164,.1308;-.064,-.2871,-1.9868;.5038,-2.1481,-.8412;3.3335,.82,.7505;3.035,1.8035,-.1241;-.8359,-2.7624,-.9008;-1.636,-2.4883,.4019;-.7524,-4.2576,-1.1848;-1.7823,-1.0188,.7112;.6891,-.8203,-1.1643;1.7773,-.0443,-.5469;-1.0324,-.3581,1.6971;-2.6368,-.1893,-.0348;2.094,1.2959,-.9089;2.6158,-.2969,.5378;-1.0727,1.0189,1.8983;-2.717,1.1862,.1305;1.4734,2.1399,-1.9763;-1.9102,1.7752,1.0943;2.4256,-3.4382,-.4838;4.3556,1.0388,1.7649;-1.3254,-2.2676,-1.7362;-1.1472,-3.0044,1.2267;-2.6229,-2.9399,.2799;-.2469,-4.7895,-.3753;-.2196,-4.4459,-2.1195;-1.7624,-4.6639,-1.2793;2.7326,-1.1615,1.1639;-.4635,1.4835,2.6611;-3.3791,1.7812,-.4829;1.1825,1.5869,-2.865;3.0521,-2.7632,-1.0732;3.0001,-3.8455,.3498;2.054,-4.2497,-1.1121;4.3917,.1662,2.415;5.3252,1.1831,1.2859;4.1006,1.9226,2.3506; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octa #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pydiflumetofen CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 35 19 19 16 16 14 14 14 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 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 3 3 1 1 0 0 2 2 2 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 1 1 1 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 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 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 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 1338 A 1182 A 1182 1735 1338 109 109 3133.7196893231 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 -0.0622900272 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.504400 0.000000 5.382876 5.391860 0.000000 7.167571 7.333670 5.660890 0.000000 5.890569 5.451599 3.702157 2.204486 0.000000 3.311910 5.525179 7.155333 6.449842 5.807692 0.000000 4.881027 3.744405 5.385139 4.207724 3.127495 3.514511 0.000000 3.774403 4.395408 6.546717 5.807318 4.965244 1.401453 2.257899 0.000000 4.422529 7.502981 5.975273 4.008962 4.213985 4.107355 4.501260 4.398900 0.000000 5.203129 7.332936 5.480865 2.697847 3.169388 4.834558 4.176610 4.747284 1.349614 0.000000 4.077043 3.428493 6.754959 6.865040 5.688674 2.407042 2.811087 1.475066 5.739733 6.036159 0.000000 3.152714 3.086694 6.084122 7.425886 5.927658 2.995380 3.608659 2.497980 5.980157 6.365159 1.553179 0.000000 5.038269 4.464781 8.257116 8.111118 7.121071 2.911583 4.108731 2.479096 6.798645 7.225405 1.524199 2.535480 0.000000 2.760236 2.747659 4.580331 6.610712 4.867710 3.599531 3.281271 2.985177 5.436310 5.645311 2.556192 1.508800 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3.227550 5.271150 7.207757 5.066717 6.142511 6.291140 1.090452 7.981320 7.285516 8.552080 8.448859 8.899657 9.535844 3.576526 4.595679 7.999681 5.985910 5.897336 6.203686 7.367192 1.781540 1.783264 0.000000 C16H16Cl3F2N3O2 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 0 410.5459063999998 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0.1851150 0.1680554 0.1287429 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= 1182 RedAO= T EigKep= 1.06D-06 NBF= 1182 NBsUse= 1175 1.00D-06 EigRej= 9.93D-07 NBFU= 1175 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= 1320 1314 1320 1320 1320 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2514.73564977586 -2514.81994718886 -0.084297412995 -2514.81981454668 0.000132642179 -2514.82056641730 -0.000751870620 -2514.82064403605 -0.000077618754 -2514.82065029117 -0.000006255122 -2514.82065204240 -0.000001751228 -2514.82065207269 -0.000000030289 -2514.82065207565 -0.000000002959 -2514.82065207666 -0.000000001008 -2514.82065207683 -0.000000000169 -2514.82065207672 0.000000000105 -2514.82065208 12 2.506670280625e+03 -1.220332733571e+04 4.048179430892e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243108221 LenY= 4241316639 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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5.81253 5.81991 5.83745 5.85354 5.85754 5.87479 5.89093 5.91508 5.92173 5.93837 5.95120 6.00231 6.00823 6.06002 6.15373 6.16490 6.21728 6.29564 6.30940 6.39888 6.45783 6.48321 6.50395 6.52513 6.56074 6.59237 6.62874 6.63813 6.65154 6.66140 6.67627 6.68935 6.74342 6.76500 6.78381 6.80493 6.85230 6.89001 6.89871 6.93608 6.94474 7.03382 7.07718 7.12162 7.14760 7.15390 7.19233 7.20052 7.22896 7.23964 7.25188 7.25547 7.27284 7.28382 7.28738 7.30232 7.30677 7.31577 7.34317 7.35210 7.36131 7.36671 7.38207 7.39081 7.40113 7.41223 7.41514 7.43680 7.45147 7.45495 7.46532 7.49424 7.51715 7.53871 7.57579 7.59664 7.62358 7.63436 7.64505 7.65299 7.67298 7.68449 7.72618 7.74513 7.77259 7.81530 7.81840 7.82848 7.83946 7.84255 7.85616 7.88743 7.90395 7.91661 7.93064 7.93967 7.94408 7.96133 7.97544 7.98872 8.01169 8.03929 8.05197 8.08612 8.09108 8.12337 8.16311 8.20319 8.21010 8.25625 8.26727 8.29249 8.30793 8.32975 8.38161 8.41525 8.42526 8.43220 8.46872 8.59793 8.64411 8.68915 8.78460 8.92683 9.02974 9.30682 10.06740 10.11437 10.17076 10.18241 10.50232 10.51659 10.56393 10.59300 10.64666 10.78776 10.81278 10.93993 10.97630 11.05698 11.23252 11.35703 11.46722 12.20514 14.48810 14.49797 14.52958 14.55870 14.56636 14.70578 14.86102 14.88668 15.09607 15.15780 19.32959 19.35057 19.35526 19.37746 19.40687 19.43259 19.46673 19.48057 19.68496 19.80524 24.07521 24.30363 24.35396 24.38354 24.40559 24.49646 24.52403 24.71134 24.89977 24.93490 25.13584 25.22814 25.31682 25.38448 25.46460 25.75542 26.18853 26.28026 26.51544 26.96402 27.25422 27.31722 28.18921 28.49399 28.58996 36.08566 36.15893 36.25252 50.31273 50.49469 67.00466 67.06201 216.08259 216.14554 216.21574 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 Cl Cl Cl F F O O N N N 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 H H H -1.035217 -0.879001 -0.547989 -0.499172 -0.469504 -0.320038 -0.877011 -0.131800 -0.399298 -0.808689 0.153451 -0.425713 -0.276156 0.293666 1.029532 -0.040413 1.210965 1.128075 0.204387 0.135019 -1.189958 -1.129422 0.938965 1.475655 -0.186698 -0.086415 0.120120 0.176480 0.174269 0.181075 0.157406 0.161841 0.236507 0.161894 0.166961 0.203838 0.183597 0.159735 0.164864 0.170195 0.155140 0.158855 -0.00000 -2.5025 -9.5007 4.8872 10.9731 -172.4100 -153.4088 -173.7404 -10.5221 17.3804 -0.9215 -5.8903 13.1110 -7.2207 -10.5221 17.3804 -0.9215 -28.1891 -101.6265 -8.6476 12.2227 -71.4288 56.5418 29.8834 -17.5542 -4.1456 -16.1478 -5312.6389 -4348.9563 -2259.3044 -70.2846 258.7900 -1.0278 -113.1578 23.4916 -65.0901 -1570.0110 -1227.1191 -1126.5078 -42.4211 63.4143 -29.3114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2022-01-14T00:00:00.000 0 Single Point pydiflumetofen CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2514.8206521 RMSD=3.383e-09 Dipole=1.7694693,-3.5480693,1.708245 Quadrupole=9.9615234,-5.0079844,-4.953539,-8.322418,9.4232482,8.2258812 PG=C01 [X(C16H16Cl3F2N3O2)] 0 0.0112786718 -1.2638344341 2.7949393061 0 -3.6876048679 -0.8941820078 -1.2646222649 0 -1.9682123487 3.5178211764 1.3141507665 0 2.3305199778 3.153594568 -2.3510799064 0 0.3404939263 2.7728218085 -1.4824222332 0 1.3383397773 -2.7163678667 0.1307693372 0 -0.0639965199 -0.2871194665 -1.9867745683 0 0.5038065329 -2.1481351027 -0.8412056374 0 3.3334704544 0.8199722056 0.7505438636 0 3.0350219008 1.8035045783 -0.1241283576 0 -0.8359452214 -2.762407015 -0.9008381697 0 -1.6360152918 -2.4883419681 0.4019055742 0 -0.7524047854 -4.2575875952 -1.184807894 0 -1.7822603605 -1.0188364963 0.7111689575 0 0.6890678527 -0.8203209517 -1.1642697527 0 1.7772507359 -0.0443273596 -0.5468761027 0 -1.0323784068 -0.3581108218 1.697059363 0 -2.6367901196 -0.1893455714 -0.034760082 0 2.0940064158 1.2959103576 -0.9088979616 0 2.6158072752 -0.2968903376 0.5378347093 0 -1.0727159712 1.0188508094 1.8982762635 0 -2.7170107942 1.1861865083 0.1304845755 0 1.4734386532 2.1399003186 -1.9762806166 0 -1.9102175598 1.7752049636 1.0943405617 0 2.4255951994 -3.4382457457 -0.4838109499 0 4.3555634438 1.0388247994 1.7649229841 0 -1.3253583111 -2.2675876898 -1.7362183621 0 -1.1472076792 -3.0044351474 1.2267090933 0 -2.6229141198 -2.9399207236 0.2799293037 0 -0.2468559927 -4.7894657722 -0.3753064438 0 -0.2195725091 -4.4459113334 -2.11946696 0 -1.7623675943 -4.6638577376 -1.2792563993 0 2.7325561033 -1.1614781849 1.1638786652 0 -0.463463484 1.48347333 2.661072482 0 -3.3790522624 1.7811776163 -0.4829250296 0 1.1824663769 1.5869162092 -2.864984681 0 3.0521312328 -2.7632114717 -1.0731716665 0 3.0000546567 -3.8455082201 0.3497734917 0 2.0540489379 -4.2496591047 -1.1120654506 0 4.3917312254 0.1661704989 2.4149511107 0 5.3251602353 1.1830959969 1.2858641539 0 4.1006433301 1.9225917388 2.3506342584