Gaussian 16 GINC-BELVIS7 APULGAR Optimization fluopyram CONF4 octanol EM64L-G16RevC.01 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 100 100 646 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H11ClF6N2O)] C1[X(C16H11ClF6N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 385.6274191999998 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;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7248,-2.949,-1.5693;1.3935,-.5734,-1.2967;.4708,1.1544,-.4036;1.4941,1.3298,-2.2817;-4.0257,1.8012,-1.4739;-5.1734,1.1712,.2296;-3.6291,2.6488,.4652;3.2579,-2.1663,.7015;1.6017,-1.0175,1.7293;-1.327,-.5435,1.5297;-.1602,-2.6146,1.0649;.8233,-2.1669,2.1368;-1.1589,-1.5584,.6936;3.3411,.2021,.6179;2.7192,-1.1127,1.0011;2.8236,1.0556,-.3586;-1.9072,-1.6198,-.4852;-2.9521,.4304,.0986;-2.8091,-.6226,-.793;4.5326,.538,1.2503;3.4851,2.2409,-.6631;-2.1898,.4205,1.2546;1.5494,.7386,-1.085;5.1853,1.7219,.948;4.6584,2.5759,-.008;-3.9422,1.5167,-.1702;.3881,-2.9434,.1805;-.6955,-3.4994,1.4241;.3046,-1.91,3.0575;1.4958,-2.9922,2.3666;1.2354,-.1074,1.9538;-3.3811,-.6727,-1.7103;4.948,-.129,1.9949;3.0965,2.9118,-1.417;-2.2675,1.212,1.9902;6.1066,1.9734,1.4563;5.1619,3.5012,-.253; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3049864/Gau-10225.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3049864/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluopyram/octanol/CONF #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 fluopyram CONF4 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 35 19 19 19 19 19 19 16 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 1 1 1 0 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 -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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 11 12 12 13 14 14 14 16 16 17 18 18 18 19 20 20 21 21 22 24 24 25 17 23 23 23 26 26 26 15 12 15 31 13 22 12 13 27 28 29 30 17 15 16 20 21 23 19 19 22 26 32 24 33 25 34 35 25 36 37 1.7249 1.3381 1.3419 1.3359 1.337 1.3398 1.3355 1.2207 1.4467 1.3372 1.0064 1.3256 1.3226 1.522 1.5003 1.0913 1.0948 1.0876 1.0891 1.3976 1.5041 1.3963 1.3902 1.3911 1.5007 1.3793 1.3871 1.3847 1.4942 1.0822 1.3853 1.0825 1.3849 1.0814 1.0833 1.3859 1.0818 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 13 12 12 12 13 13 27 9 9 9 11 11 29 10 10 11 15 15 16 8 8 9 14 14 21 1 1 13 19 19 22 17 17 18 14 14 24 16 16 25 10 10 18 2 2 2 3 3 4 20 20 25 21 21 24 5 5 5 6 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 31 31 22 13 27 28 27 28 28 11 29 30 29 30 30 11 17 17 16 20 20 9 14 14 21 23 23 13 19 19 22 26 26 18 32 32 24 33 33 25 34 34 18 35 35 3 4 16 4 16 16 25 36 36 24 37 37 6 7 18 7 18 18 123.1204 117.3752 119.3435 120.6368 113.4153 109.5538 108.8266 110.2448 108.9478 105.5397 112.5213 107.9007 109.2278 110.9427 108.9473 107.147 117.8601 119.8446 122.2944 124.0071 116.7218 119.2153 124.3266 120.6323 114.962 119.8491 121.6039 118.5413 120.4849 119.0798 120.4337 118.3223 120.3023 121.3406 118.2159 120.0835 121.7004 120.7315 119.5339 119.7312 120.3558 120.6864 118.9569 122.5403 115.98 121.4796 106.886 106.7008 112.5006 106.5298 111.7934 112.0417 119.8706 119.8267 120.3021 119.9541 119.614 120.4302 106.7635 107.3503 111.8102 106.9829 111.5759 112.0475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 31 31 31 12 12 31 31 22 22 13 13 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 10 10 11 11 16 16 20 20 15 15 20 20 15 15 16 16 14 14 23 23 14 14 14 21 21 21 1 1 13 13 22 22 26 26 19 19 26 26 19 19 19 22 22 22 14 14 33 33 16 16 34 34 20 20 36 36 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 12 12 12 12 12 12 15 15 15 15 13 13 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 19 19 19 19 19 19 19 19 22 22 22 22 26 26 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 25 11 29 30 11 29 30 8 14 8 14 11 17 18 35 9 29 30 9 29 30 9 29 30 10 17 10 17 10 17 1 19 1 19 8 9 8 9 21 23 21 23 24 33 24 33 25 34 25 34 2 3 4 2 3 4 18 32 18 32 17 32 17 32 10 35 10 35 5 6 7 5 6 7 25 36 25 36 24 37 24 37 21 37 21 37 -84.5307 152.7474 36.5934 90.8214 -31.9004 -148.0545 -6.4088 176.8195 178.3263 1.5545 179.7697 -0.5573 -0.1787 179.9343 -60.06 60.9357 178.6556 63.5801 -175.4242 -57.7043 178.5074 -60.4969 57.223 -17.6513 162.6843 -140.9129 39.4228 103.7133 -75.9511 -178.7635 0.7712 0.8944 -179.5709 109.1965 -73.9017 -68.0579 108.8438 -178.7184 2.1631 -1.5282 179.3533 179.1985 -1.472 1.806 -178.8644 0.3466 179.9935 179.492 -0.861 -34.8056 85.4743 -155.0234 146.0646 -93.6554 25.8469 179.2965 -0.8337 -0.2447 179.6251 -0.458 179.6744 -178.3415 1.7909 0.6972 -179.422 178.5577 -1.5615 -36.2678 83.225 -156.8394 145.9137 -94.5936 25.342 -0.8862 179.3849 179.7855 0.0566 0.5869 -179.8939 -179.0661 0.4531 -0.3219 -179.8371 179.4058 -0.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 672 A 646 A 1041 672 2681.4461599306 37 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= 646 RedAO= T EigKep= 1.22D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.65D-07 NBFU= 644 Berny optimization. local minimum Step number 17 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00290 0.00527 0.00826 0.00952 0.01109 0.01439 0.01688 0.01737 0.01794 0.02027 0.02171 0.02244 0.02248 0.02255 0.02275 0.02278 0.02282 0.02293 0.02309 0.02452 0.02542 0.02602 0.02769 0.03299 0.04146 0.04931 0.05374 0.05501 0.06420 0.09494 0.09628 0.10553 0.10670 0.11141 0.11869 0.12886 0.13876 0.15692 0.15907 0.15949 0.16000 0.16005 0.16026 0.16059 0.19928 0.22000 0.22170 0.22654 0.22789 0.23359 0.23372 0.23842 0.24284 0.24667 0.24766 0.24921 0.24934 0.25011 0.25069 0.25169 0.25392 0.26635 0.27135 0.28065 0.29082 0.29989 0.30742 0.32007 0.33079 0.33976 0.34307 0.34521 0.34789 0.34951 0.35329 0.35603 0.35704 0.35763 0.35785 0.35847 0.35892 0.38858 0.42252 0.43019 0.43274 0.45790 0.46416 0.46699 0.47225 0.47459 0.47837 0.48212 0.48657 0.54760 0.55687 0.56107 0.57170 0.57597 0.58150 0.58208 0.59920 0.62427 0.67877 0.94635 -3.02191891e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.32113 2.56045 2.57872 2.55502 2.56141 2.57153 2.55320 2.33307 2.76300 2.54247 1.91002 2.52930 2.51993 2.89128 2.85047 2.06369 2.07310 2.05761 2.05936 2.65731 2.85474 2.65397 2.63946 2.64000 2.84641 2.61515 2.63185 2.62607 2.83323 2.04639 2.63000 2.04812 2.62902 2.04531 2.04841 2.63256 2.04848 2.04781 2.14355 2.05143 2.07422 2.09749 1.98691 1.90363 1.90500 1.91273 1.89756 1.85326 1.95506 1.88038 1.89015 1.94169 1.90402 1.89079 2.05772 2.09224 2.13321 2.16972 2.03730 2.07544 2.15932 2.09730 2.02552 2.09710 2.12294 2.06306 2.10722 2.06882 2.10714 2.07497 2.09155 2.11631 2.05649 2.11016 2.11651 2.10846 2.07612 2.09860 2.09869 2.09118 2.09328 2.13778 2.03611 2.10923 1.85376 1.85826 1.97241 1.84952 1.95503 1.96590 2.09412 2.08995 2.09911 2.09226 2.08915 2.10174 1.85241 1.86835 1.95643 1.85983 1.95557 1.96406 -1.46595 2.67622 0.63459 1.49441 -0.64661 -2.68823 -0.13658 3.05426 -3.09469 0.09615 3.12200 -0.01319 -0.00640 -3.13504 -1.07845 1.02736 3.11228 1.06355 -3.11381 -1.02890 3.08130 -1.09607 0.98885 -0.34028 2.79475 -2.47729 0.65774 1.78727 -1.36088 -3.12084 0.02162 0.02744 -3.11329 2.00892 -1.18005 -1.09131 2.00291 -3.11878 0.03624 -0.01939 3.13563 3.12903 -0.01673 0.02646 -3.11929 0.00108 3.13307 3.12970 -0.02149 -0.66771 1.42544 -2.77468 2.48706 -1.70298 0.38008 3.13238 -0.01509 -0.01007 3.12565 -0.00885 3.13864 -3.12215 0.02534 0.01773 -3.13735 3.13061 -0.02447 -0.74214 1.33845 -2.84927 2.42844 -1.77417 0.32130 -0.01511 3.13059 3.13070 -0.00678 0.01058 -3.14030 -3.12140 0.01091 -0.00366 -3.13590 3.13380 0.00156 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00026 0.00030 0.00032 0.00007 0.00011 0.00013 -0.00009 -0.00003 0.00011 0.00017 -0.00002 -0.00005 0.00003 0.00003 -0.00012 -0.00016 -0.00017 -0.00012 -0.00016 -0.00017 -0.00012 -0.00017 -0.00018 0.00029 0.00032 0.00026 0.00029 0.00028 0.00031 0.00005 0.00003 0.00002 -0.00000 -0.00004 -0.00009 -0.00002 -0.00007 0.00007 0.00003 0.00005 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00005 -0.00006 -0.00007 -0.00009 -0.00010 -0.00011 -0.00001 0.00004 0.00001 0.00006 -0.00003 -0.00008 -0.00007 -0.00012 0.00001 0.00001 0.00005 0.00006 -0.00044 -0.00044 -0.00043 -0.00048 -0.00049 -0.00048 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 3.32111 2.56043 2.57872 2.55502 2.56141 2.57154 2.55317 2.33306 2.76300 2.54248 1.91002 2.52928 2.51994 2.89126 2.85048 2.06369 2.07310 2.05761 2.05936 2.65733 2.85474 2.65397 2.63947 2.63998 2.84643 2.61515 2.63185 2.62606 2.83324 2.04640 2.63001 2.04812 2.62903 2.04531 2.04840 2.63256 2.04848 2.04781 2.14352 2.05143 2.07422 2.09750 1.98691 1.90366 1.90499 1.91271 1.89757 1.85325 1.95507 1.88035 1.89017 1.94167 1.90405 1.89078 2.05773 2.09224 2.13319 2.16975 2.03728 2.07543 2.15931 2.09730 2.02552 2.09711 2.12289 2.06310 2.10721 2.06884 2.10713 2.07497 2.09154 2.11632 2.05650 2.11016 2.11651 2.10847 2.07612 2.09859 2.09869 2.09119 2.09327 2.13777 2.03611 2.10923 1.85376 1.85828 1.97240 1.84952 1.95502 1.96590 2.09412 2.08995 2.09911 2.09226 2.08913 2.10175 1.85241 1.86834 1.95643 1.85983 1.95557 1.96406 -1.46569 2.67652 0.63492 1.49448 -0.64650 -2.68811 -0.13667 3.05423 -3.09458 0.09632 3.12198 -0.01324 -0.00637 -3.13501 -1.07857 1.02720 3.11211 1.06343 -3.11398 -1.02907 3.08118 -1.09623 0.98867 -0.33999 2.79507 -2.47703 0.65803 1.78756 -1.36057 -3.12079 0.02165 0.02746 -3.11329 2.00888 -1.18014 -1.09133 2.00284 -3.11871 0.03627 -0.01934 3.13564 3.12899 -0.01676 0.02644 -3.11931 0.00104 3.13305 3.12969 -0.02148 -0.66776 1.42537 -2.77475 2.48697 -1.70308 0.37998 3.13237 -0.01506 -0.01005 3.12571 -0.00888 3.13856 -3.12222 0.02522 0.01774 -3.13734 3.13067 -0.02441 -0.74258 1.33800 -2.84971 2.42795 -1.77465 0.32082 -0.01512 3.13059 3.13068 -0.00679 0.01059 -3.14029 -3.12141 0.01090 -0.00364 -3.13588 3.13381 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000851 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.019548e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 11 12 12 13 14 14 14 16 16 17 18 18 18 19 20 20 21 21 22 24 24 25 17 23 23 23 26 26 26 15 12 15 31 13 22 12 13 27 28 29 30 17 15 16 20 21 23 19 19 22 26 32 24 33 25 34 35 25 36 37 1.7575 1.3549 1.3646 1.3521 1.3554 1.3608 1.3511 1.2346 1.4621 1.3454 1.0107 1.3384 1.3335 1.53 1.5084 1.0921 1.097 1.0888 1.0898 1.4062 1.5107 1.4044 1.3967 1.397 1.5063 1.3839 1.3927 1.3897 1.4993 1.0829 1.3917 1.0838 1.3912 1.0823 1.084 1.3931 1.084 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 12 15 13 12 12 12 13 13 27 9 9 9 11 11 29 10 10 11 15 15 16 8 8 9 14 14 21 1 1 13 19 19 22 17 17 18 14 14 24 16 16 25 10 10 18 2 2 2 3 3 4 20 20 25 21 21 24 5 5 5 6 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 31 31 22 13 27 28 27 28 28 11 29 30 29 30 30 11 17 17 16 20 20 9 14 14 21 23 23 13 19 19 22 26 26 18 32 32 24 33 33 25 34 34 18 35 35 3 4 16 4 16 16 25 36 36 24 37 37 6 7 18 7 18 18 122.8162 117.5383 118.8441 120.1776 113.8418 109.0701 109.1486 109.5913 108.7222 106.1841 112.0167 107.7379 108.2974 111.2507 109.092 108.3345 117.8984 119.8765 122.224 124.3157 116.7288 118.9142 123.7199 120.1664 116.0537 120.1552 121.6356 118.2049 120.7348 118.5347 120.7304 118.887 119.837 121.2556 117.8284 120.9034 121.2674 120.8061 118.9528 120.2407 120.2462 119.8157 119.9359 122.4856 116.6604 120.8497 106.2127 106.4704 113.011 105.9698 112.0147 112.6377 119.9842 119.7455 120.2699 119.8779 119.6993 120.4206 106.1354 107.0485 112.0952 106.5603 112.0457 112.5324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 31 31 31 12 12 31 31 22 22 13 13 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 10 10 11 11 16 16 20 20 15 15 20 20 15 15 16 16 14 14 23 23 14 14 14 21 21 21 1 1 13 13 22 22 26 26 19 19 26 26 19 19 19 22 22 22 14 14 33 33 16 16 34 34 20 20 36 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 12 12 12 12 12 12 15 15 15 15 13 13 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 19 19 19 19 19 19 19 19 22 22 22 22 26 26 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 11 29 30 11 29 30 8 14 8 14 11 17 18 35 9 29 30 9 29 30 9 29 30 10 17 10 17 10 17 1 19 1 19 8 9 8 9 21 23 21 23 24 33 24 33 25 34 25 34 2 3 4 2 3 4 18 32 18 32 17 32 17 32 10 35 10 35 5 6 7 5 6 7 25 36 25 36 24 37 24 37 21 37 21 -83.9928 153.3359 36.3595 85.6232 -37.0481 -154.0245 -7.8256 174.996 -177.3125 5.509 178.8771 -0.756 -0.367 -179.6245 -61.7909 58.8636 178.3203 60.9372 -178.4084 -58.9516 176.5456 -62.7999 56.6568 -19.4964 160.1276 -141.9384 37.6856 102.4032 -77.9728 -178.811 1.2387 1.5722 -178.3781 115.1028 -67.6116 -62.5274 114.7582 -178.6928 2.0764 -1.1109 179.6584 179.2801 -0.9583 1.5161 -178.7223 0.0618 179.5119 179.3186 -1.2313 -38.2567 81.6715 -158.9776 142.4981 -97.5738 21.7772 179.4719 -0.8648 -0.5767 179.0865 -0.507 179.831 -178.8859 1.4521 1.0159 -179.757 179.3709 -1.402 -42.5213 76.6873 -163.2513 139.1392 -101.6523 18.4092 -0.8656 179.3698 179.3759 -0.3887 0.6062 -179.9257 -178.8433 0.6249 -0.2097 -179.674 179.5537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0441541651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6274191999998 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0.2961581 0.1260342 0.1073933 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= 652 652 652 652 652 MxSgAt= 37 MxSgA2= 37. 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= 646 RedAO= T EigKep= 1.29D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.76D-07 NBFU= 644 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= 652 652 652 652 652 MxSgAt= 37 MxSgA2= 37. 1 3.63414526e-01 -9.05214367e-01 -1.38303918e+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 17 9 9 9 9 9 9 8 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 0.001083498 -0.011289674 -0.010137755 -0.003398058 -0.014935270 -0.002652239 -0.014588599 0.004632141 0.008162809 -0.001576388 0.007326624 -0.014361814 -0.001681694 0.003882672 -0.015284438 -0.016362212 -0.003365992 0.004965878 0.002779663 0.013319967 0.007393658 0.007815892 -0.017860727 -0.005611181 -0.001290075 0.001134432 0.003250500 0.005250511 0.002033769 0.010339921 0.001159974 -0.003196317 -0.000738500 -0.002060397 -0.006627389 0.005967264 0.002059920 -0.005833520 -0.002139380 0.000757452 -0.002680846 -0.000447528 -0.002319620 0.014612812 0.003424347 0.000781233 0.000897706 0.000076601 -0.001170274 0.004753682 0.003489591 0.001457460 -0.001196224 -0.000764401 -0.003482578 0.000130100 -0.005016213 0.002517397 -0.001537740 0.004139122 -0.001043741 0.004291786 -0.003448798 -0.003534958 0.007209458 0.003661625 0.012695207 0.002082271 0.005328100 0.004187790 0.000850575 0.002195377 0.002140254 0.004247180 -0.001132540 0.010920394 -0.009011354 0.001983366 0.000734716 0.001012204 -0.000915522 -0.001347694 -0.001216172 0.000419494 -0.001019310 0.000955318 0.000744751 0.001754055 -0.000348436 -0.000741754 -0.001233661 0.003399138 -0.001094377 -0.000866022 0.001127879 -0.000200664 -0.000241576 -0.001499871 0.000471685 -0.001813908 -0.000739844 -0.001187099 -0.001200164 0.001754925 -0.000597642 0.001354081 0.000360533 0.000832572 0.000781432 0.001324205 -0.000374814 0.017860727 0.005597749 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1860.84126423149 -1860.84126793228 -0.000003700796 -1860.84126789245 0.000000039832 -1860.84126799614 -0.000000103689 -1860.84126799818 -0.000000002039 -1860.84126799879 -0.000000000607 -1860.84126799906 -0.000000000269 -1860.84126799883 0.000000000221 -1860.84126799875 0.000000000088 -1860.84126800 9 1.854840511864e+03 -9.733722494516e+03 3.344775849783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245806455 LenY= 4245354199 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) PT177269.400S 2022-01-13T12:27:49.000 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 Cl F F F F F F O 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 0.282307 0.000206 0.040465 -0.094950 -0.106962 -0.072612 -0.126230 -0.400518 0.004174 0.001399 -0.469886 -0.628321 -0.179589 0.351510 -0.745060 -0.140426 0.047046 -0.986782 0.251318 -0.120439 -0.011325 -0.448447 0.254928 0.016720 -0.196749 1.293098 0.202420 0.211723 0.192094 0.194504 0.326395 0.198322 0.174739 0.170911 0.174665 0.170314 0.169039 -0.00000 -101.56901 -24.72788 -24.72541 -24.72452 -24.72360 -24.72290 -24.72030 -19.10520 -14.34852 -14.33437 -10.44541 -10.44198 -10.29149 -10.25796 -10.24547 -10.23298 -10.22196 -10.22052 -10.21889 -10.21281 -10.20854 -10.19755 -10.19327 -10.19169 -10.19042 -10.18223 -9.48369 -7.24829 -7.23857 -7.23807 -1.33091 -1.32861 -1.24503 -1.24216 -1.23991 -1.23770 -1.05401 -0.97890 -0.93798 -0.89214 -0.88862 -0.84915 -0.80257 -0.79672 -0.78086 -0.76465 -0.72722 -0.71813 -0.68484 -0.65674 -0.65144 -0.64259 -0.62762 -0.60979 -0.60888 -0.60752 -0.60272 -0.59196 -0.58540 -0.58420 -0.53880 -0.53146 -0.51099 -0.49852 -0.49276 -0.48969 -0.48867 -0.48689 -0.48232 -0.48041 -0.46836 -0.45925 -0.45678 -0.45026 -0.44849 -0.44640 -0.44338 -0.43898 -0.43244 -0.42991 -0.42848 -0.42590 -0.42274 -0.41879 -0.40525 -0.39620 -0.38715 -0.38339 -0.37365 -0.37036 -0.36682 -0.36546 -0.33383 -0.30874 -0.29169 -0.28773 -0.28195 -0.27330 -0.27175 -0.26512 -0.06081 -0.05092 -0.04774 -0.03597 -0.00067 0.00146 0.00749 0.01365 0.01678 0.02328 0.02926 0.03362 0.03667 0.04212 0.04724 0.04784 0.05171 0.05336 0.06306 0.06331 0.06683 0.06898 0.07605 0.07777 0.08111 0.09044 0.09316 0.09589 0.09836 0.10079 0.10405 0.10629 0.10691 0.11450 0.11481 0.11682 0.12248 0.12602 0.12883 0.13256 0.13556 0.13861 0.13963 0.14619 0.14923 0.15391 0.15422 0.15846 0.16052 0.16366 0.16636 0.16858 0.16883 0.17624 0.17720 0.18098 0.18412 0.18597 0.18918 0.19098 0.19384 0.19580 0.19645 0.19939 0.20180 0.20720 0.20880 0.21058 0.21404 0.21586 0.21874 0.22316 0.22476 0.22625 0.22883 0.23195 0.23474 0.23676 0.23967 0.24423 0.24745 0.24827 0.25444 0.25511 0.25995 0.26303 0.26558 0.26975 0.27037 0.27449 0.27679 0.28047 0.28510 0.28567 0.29186 0.29353 0.29749 0.29800 0.29898 0.30778 0.31073 0.31423 0.32338 0.32644 0.32732 0.33076 0.33440 0.33656 0.33711 0.34227 0.35177 0.35349 0.35409 0.35682 0.36536 0.36827 0.37141 0.37609 0.37707 0.38216 0.38410 0.39076 0.39317 0.40247 0.40387 0.40736 0.41420 0.42087 0.42366 0.42952 0.43469 0.44011 0.45439 0.45669 0.46012 0.46757 0.46984 0.47852 0.48292 0.48662 0.49074 0.49801 0.50658 0.51125 0.51849 0.52055 0.52336 0.52530 0.53541 0.53982 0.54558 0.54613 0.55662 0.56346 0.56640 0.57427 0.58235 0.59585 0.59919 0.60525 0.60657 0.61033 0.62061 0.62372 0.62837 0.62961 0.63562 0.63907 0.64657 0.65216 0.65621 0.67080 0.67189 0.67764 0.68529 0.69144 0.69468 0.69631 0.70165 0.70670 0.71320 0.71697 0.72071 0.72613 0.73226 0.73863 0.74852 0.75220 0.75893 0.76619 0.77173 0.77649 0.78096 0.79135 0.79507 0.79997 0.81376 0.82353 0.83344 0.84363 0.84455 0.85267 0.85688 0.86753 0.87507 0.88721 0.88924 0.89507 0.90362 0.91375 0.91698 0.92914 0.93206 0.93909 0.95070 0.96157 0.97068 0.97123 0.97891 0.98347 1.00148 1.01804 1.02391 1.02643 1.03734 1.04303 1.04428 1.05375 1.06837 1.07012 1.08023 1.08353 1.09313 1.10390 1.11166 1.12219 1.12485 1.13595 1.14984 1.15952 1.17367 1.19729 1.20647 1.21911 1.22862 1.23406 1.26517 1.27539 1.28498 1.30876 1.30955 1.31889 1.33534 1.34833 1.35144 1.36271 1.38133 1.38902 1.39827 1.40654 1.41080 1.41691 1.42637 1.43156 1.43358 1.43837 1.44402 1.45008 1.46662 1.46708 1.48474 1.48632 1.49562 1.49867 1.50671 1.51008 1.51199 1.51849 1.52546 1.53321 1.54743 1.55235 1.56212 1.56415 1.57275 1.57859 1.58331 1.58452 1.59276 1.60213 1.60976 1.62064 1.63194 1.63962 1.64899 1.66099 1.67327 1.68130 1.68703 1.69135 1.70388 1.71446 1.71863 1.72891 1.73936 1.74329 1.74687 1.76177 1.77083 1.77667 1.79126 1.79532 1.80037 1.80964 1.81783 1.82977 1.83256 1.84719 1.86379 1.87200 1.89052 1.89937 1.89996 1.91057 1.91722 1.93376 1.93902 1.95091 1.95243 1.95888 1.96661 1.97511 1.98078 1.98779 2.00573 2.01616 2.02784 2.03226 2.04733 2.05641 2.05992 2.07302 2.08987 2.09560 2.11607 2.12703 2.13661 2.13937 2.15305 2.18933 2.19693 2.20536 2.21357 2.23875 2.24877 2.27025 2.28643 2.30333 2.33026 2.34088 2.34635 2.35562 2.36460 2.37771 2.39654 2.40318 2.42307 2.44702 2.45802 2.49489 2.50124 2.54216 2.55289 2.56874 2.58533 2.59464 2.60791 2.61389 2.61596 2.63625 2.64260 2.67573 2.69553 2.70526 2.72628 2.73859 2.75166 2.75588 2.76463 2.76958 2.77456 2.77950 2.78507 2.78732 2.80036 2.80773 2.81358 2.82173 2.82364 2.84453 2.86209 2.87698 2.88333 2.89436 2.90757 2.91133 2.92660 2.93316 2.94386 2.95194 2.97360 2.97709 2.99804 3.00738 3.02282 3.03520 3.04178 3.05433 3.06865 3.07951 3.09482 3.14307 3.17035 3.22126 3.23355 3.23658 3.25664 3.33434 3.34420 3.35317 3.38640 3.43013 3.45182 3.48415 3.49822 3.52410 3.52802 3.57276 3.59481 3.64193 3.67348 3.68707 3.70504 3.71513 3.73901 3.74148 3.74800 3.74974 3.75993 3.76361 3.76746 3.77259 3.77577 3.79006 3.80224 3.80690 3.82246 3.82338 3.87116 3.90221 3.90832 3.91981 3.92125 3.95051 3.96256 3.96819 3.98444 4.00968 4.03169 4.05336 4.08811 4.10431 4.11083 4.14685 4.15739 4.16544 4.18266 4.18684 4.19352 4.25275 4.27315 4.45636 4.50586 4.70056 4.70167 4.83816 4.84113 4.89819 4.91786 4.94377 4.95804 4.96352 5.13541 5.25564 5.25874 5.77501 6.30990 6.33689 6.34395 6.35245 6.37632 6.38617 6.40772 6.42425 6.44289 6.44794 6.46459 6.47196 6.51120 6.53836 6.71239 6.73804 6.75600 6.77907 9.80920 23.49167 23.50960 23.61760 23.65335 23.86482 23.87189 23.91675 23.93912 23.94357 23.96253 23.99601 24.03965 24.06261 24.08493 24.10031 24.17792 25.93452 26.24002 26.80723 35.61514 35.66844 50.03027 66.74124 66.75750 66.78117 66.79080 66.81499 66.84087 215.80853 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 Cl F F F F F F O 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 0.198473 0.022642 0.029935 -0.100441 -0.100917 -0.081773 -0.137089 -0.414413 0.006385 0.004673 -0.370460 -0.612359 -0.284507 0.527342 -0.639072 0.022949 0.139779 -0.907147 0.267487 -0.146998 -0.078797 -0.507512 -0.038017 -0.021336 -0.226674 1.251709 0.201156 0.211044 0.194527 0.196134 0.315687 0.202933 0.178408 0.172858 0.177881 0.173288 0.172224 -0.00000 5.67875840e-01 -9.22025372e-01 -1.22122906e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4434 -2.3436 -3.1041 4.1486 -151.9936 -154.6172 -153.0179 -27.7623 -9.0263 -6.1678 1.2159 -1.4076 0.1917 -27.7623 -9.0263 -6.1678 80.5658 -51.7028 7.4398 -5.6557 -85.3916 -14.9195 -26.3210 -6.7307 -4.4230 -11.2025 -7937.1532 -2833.9797 -1260.7323 -421.3641 -236.7135 -85.1749 -71.8209 32.5291 21.8177 -1911.0988 -1589.4637 -692.9146 -41.1681 27.1045 70.4711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1860.841268 4.813E-9 4.755E-6 -0.7983316,-1.5428008,2.3411324,21.886293,2.6115019,-1.7273044 C01 [X(C16H11Cl1F6N2O1)] 0.4286692 1.1467113 1.0794953 -0.000005310 0.000002103 0.000012276 0.000000823 -0.000002444 0.000002740 -0.000001162 -0.000000955 0.000000124 -0.000000359 -0.000007082 0.000000342 0.000001196 0.000000282 0.000002841 -0.000005710 0.000002359 0.000003748 0.000001462 -0.000001024 -0.000005552 -0.000001632 -0.000000803 0.000002332 -0.000000742 0.000001003 0.000008180 0.000001907 0.000001046 0.000001225 0.000001958 0.000002069 0.000006514 0.000000907 0.000001475 -0.000000568 0.000000481 0.000007850 0.000008836 -0.000008905 -0.000003319 -0.000004495 -0.000001568 0.000000371 -0.000003352 0.000008499 0.000005930 -0.000005073 -0.000001479 -0.000008818 -0.000003584 0.000000875 -0.000000503 0.000001520 -0.000000415 0.000003476 0.000005849 0.000001409 -0.000002506 -0.000001788 -0.000002252 -0.000010757 -0.000008795 -0.000000685 0.000007222 0.000001160 -0.000003085 -0.000007166 -0.000007764 0.000001373 -0.000000755 -0.000009089 0.000006052 -0.000004363 -0.000004833 0.000006887 0.000009064 -0.000003681 -0.000003843 0.000000272 0.000007250 -0.000001267 0.000002078 0.000009460 -0.000000129 0.000007802 0.000002882 -0.000001375 0.000002808 0.000009161 0.000002121 0.000003573 -0.000001632 -0.000004778 -0.000002862 0.000004781 0.000001404 0.000000458 -0.000002495 0.000001838 -0.000005528 -0.000007934 0.000002283 0.000006056 -0.000000959 0.000001866 -0.000002954 -0.000007568 0.000001355 -0.000005457 -0.000012057 385.6274191999998 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;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.588,-2.9123,-1.6556;1.2595,-.5,-1.2039;.4405,1.1947,-.1139;1.2917,1.4796,-2.0887;-3.8826,1.9185,-1.5194;-5.2547,1.0751,-.0634;-3.8116,2.5793,.5529;3.284,-2.1833,.8121;1.6055,-.996,1.7875;-1.4109,-.5715,1.5773;-.1512,-2.6052,1.0943;.8101,-2.1531,2.1954;-1.1723,-1.5634,.7108;3.3757,.1917,.6328;2.7387,-1.1062,1.0708;2.8116,1.0744,-.3025;-1.8608,-1.6036,-.5147;-2.9805,.4109,.0703;-2.7673,-.613,-.8494;4.6298,.489,1.1711;3.4903,2.2404,-.6651;-2.2882,.3861,1.275;1.4667,.8101,-.9271;5.3002,1.6552,.8144;4.7289,2.5337,-.1036;-3.9714,1.4937,-.2353;.4259,-2.8941,.2133;-.6775,-3.5092,1.425;.272,-1.8827,3.1025;1.4912,-2.9704,2.4316;1.1999,-.0798,1.9207;-3.2882,-.6334,-1.7986;5.075,-.2024,1.8771;3.0542,2.9129,-1.3924;-2.4327,1.1647,2.0152;6.2683,1.8739,1.2504;5.2471,3.4412,-.3903; Gaussian 16 GINC-BELVIS7 APULGAR Optimization fluopyram CONF4 octanol EM64L-G16RevC.01 105 C1[X(C16H11ClF6N2O)] 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 0 385.6274191999998 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;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.588,-2.9123,-1.6556;1.2595,-.5,-1.2039;.4405,1.1947,-.1139;1.2917,1.4796,-2.0887;-3.8826,1.9185,-1.5194;-5.2547,1.0751,-.0634;-3.8116,2.5793,.5529;3.284,-2.1833,.8121;1.6055,-.996,1.7875;-1.4109,-.5715,1.5773;-.1512,-2.6052,1.0943;.8101,-2.1531,2.1954;-1.1723,-1.5634,.7108;3.3757,.1917,.6328;2.7387,-1.1062,1.0708;2.8116,1.0744,-.3025;-1.8608,-1.6036,-.5147;-2.9805,.4109,.0703;-2.7673,-.613,-.8494;4.6298,.489,1.1711;3.4903,2.2404,-.6651;-2.2882,.3861,1.275;1.4667,.8101,-.9271;5.3002,1.6552,.8144;4.7289,2.5337,-.1036;-3.9714,1.4937,-.2353;.4259,-2.8941,.2133;-.6775,-3.5092,1.425;.272,-1.8827,3.1025;1.4912,-2.9704,2.4316;1.1999,-.0798,1.9207;-3.2882,-.6334,-1.7986;5.075,-.2024,1.8771;3.0542,2.9129,-1.3924;-2.4327,1.1647,2.0152;6.2683,1.8739,1.2504;5.2471,3.4412,-.3903; Optimization fluopyram CONF4 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 35 19 19 19 19 19 19 16 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 1 1 1 0 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 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluopyram/octanol/CONF4/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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 11 12 12 13 14 14 14 16 16 17 18 18 18 19 20 20 21 21 22 24 24 25 17 23 23 23 26 26 26 15 12 15 31 13 22 12 13 27 28 29 30 17 15 16 20 21 23 19 19 22 26 32 24 33 25 34 35 25 36 37 1.7575 1.3549 1.3646 1.3521 1.3554 1.3608 1.3511 1.2346 1.4621 1.3454 1.0107 1.3384 1.3335 1.53 1.5084 1.0921 1.097 1.0888 1.0898 1.4062 1.5107 1.4044 1.3967 1.397 1.5063 1.3839 1.3927 1.3897 1.4993 1.0829 1.3917 1.0838 1.3912 1.0823 1.084 1.3931 1.084 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 15 13 12 12 12 13 13 27 9 9 9 11 11 29 10 10 11 15 15 16 8 8 9 14 14 21 1 1 13 19 19 22 17 17 18 14 14 24 16 16 25 10 10 18 2 2 2 3 3 4 20 20 25 21 21 24 5 5 5 6 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 31 31 22 13 27 28 27 28 28 11 29 30 29 30 30 11 17 17 16 20 20 9 14 14 21 23 23 13 19 19 22 26 26 18 32 32 24 33 33 25 34 34 18 35 35 3 4 16 4 16 16 25 36 36 24 37 37 6 7 18 7 18 18 122.8162 117.5383 118.8441 120.1776 113.8418 109.0701 109.1486 109.5913 108.7222 106.1841 112.0167 107.7379 108.2974 111.2507 109.092 108.3345 117.8984 119.8765 122.224 124.3157 116.7288 118.9142 123.7199 120.1664 116.0537 120.1552 121.6356 118.2049 120.7348 118.5347 120.7304 118.887 119.837 121.2556 117.8284 120.9034 121.2674 120.8061 118.9528 120.2407 120.2462 119.8157 119.9359 122.4856 116.6604 120.8497 106.2127 106.4704 113.011 105.9698 112.0147 112.6377 119.9842 119.7455 120.2699 119.8779 119.6993 120.4206 106.1354 107.0485 112.0952 106.5603 112.0457 112.5324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 31 31 31 12 12 31 31 22 22 13 13 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 10 10 11 11 16 16 20 20 15 15 20 20 15 15 16 16 14 14 23 23 14 14 14 21 21 21 1 1 13 13 22 22 26 26 19 19 26 26 19 19 19 22 22 22 14 14 33 33 16 16 34 34 20 20 36 36 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 12 12 12 12 12 12 15 15 15 15 13 13 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 19 19 19 19 19 19 19 19 22 22 22 22 26 26 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 25 11 29 30 11 29 30 8 14 8 14 11 17 18 35 9 29 30 9 29 30 9 29 30 10 17 10 17 10 17 1 19 1 19 8 9 8 9 21 23 21 23 24 33 24 33 25 34 25 34 2 3 4 2 3 4 18 32 18 32 17 32 17 32 10 35 10 35 5 6 7 5 6 7 25 36 25 36 24 37 24 37 21 37 21 37 -83.9928 153.3359 36.3595 85.6232 -37.0481 -154.0245 -7.8256 174.996 -177.3125 5.509 178.8771 -0.756 -0.367 -179.6245 -61.7909 58.8636 178.3203 60.9372 -178.4084 -58.9516 176.5456 -62.7999 56.6568 -19.4964 160.1276 -141.9384 37.6856 102.4032 -77.9728 -178.811 1.2387 1.5722 -178.3781 115.1028 -67.6116 -62.5274 114.7582 -178.6928 2.0764 -1.1109 179.6584 179.2801 -0.9583 1.5161 -178.7223 0.0618 179.5119 179.3186 -1.2313 -38.2567 81.6715 -158.9776 142.4981 -97.5738 21.7772 179.4719 -0.8648 -0.5767 179.0865 -0.507 179.831 -178.8859 1.4521 1.0159 -179.757 179.3709 -1.402 -42.5213 76.6873 -163.2513 139.1392 -101.6523 18.4092 -0.8656 179.3698 179.3759 -0.3887 0.6062 -179.9257 -178.8433 0.6249 -0.2097 -179.674 179.5537 0.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00242 0.00273 0.00399 0.00469 0.00802 0.01323 0.01431 0.01540 0.01693 0.01734 0.01882 0.01945 0.02167 0.02332 0.02430 0.02554 0.02568 0.02704 0.02767 0.02826 0.02861 0.03101 0.03348 0.03790 0.04073 0.04172 0.04434 0.05377 0.06587 0.08059 0.08422 0.11031 0.11235 0.11321 0.11554 0.11908 0.11933 0.12243 0.12289 0.12358 0.12436 0.12694 0.13261 0.14214 0.15841 0.17686 0.18896 0.18913 0.19214 0.19244 0.19655 0.19896 0.20587 0.21612 0.21799 0.22319 0.23066 0.23378 0.23641 0.23853 0.24124 0.24175 0.24520 0.25293 0.25912 0.26238 0.27500 0.29129 0.31540 0.31630 0.32473 0.32802 0.32922 0.33295 0.33401 0.33885 0.34135 0.34464 0.35567 0.35746 0.35758 0.35954 0.36028 0.36223 0.36351 0.37341 0.38005 0.39883 0.41247 0.44116 0.45021 0.45514 0.45541 0.46273 0.46531 0.47746 0.48199 0.49915 0.50215 0.50353 0.50609 0.54729 0.66404 0.74714 Angle between quadratic step and forces= 75.41 degrees. 1 2 0.00032385 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.32113 2.56045 2.57872 2.55502 2.56141 2.57153 2.55320 2.33307 2.76300 2.54247 1.91002 2.52930 2.51993 2.89128 2.85047 2.06369 2.07310 2.05761 2.05936 2.65731 2.85474 2.65397 2.63946 2.64000 2.84641 2.61515 2.63185 2.62607 2.83323 2.04639 2.63000 2.04812 2.62902 2.04531 2.04841 2.63256 2.04848 2.04781 2.14355 2.05143 2.07422 2.09749 1.98691 1.90363 1.90500 1.91273 1.89756 1.85326 1.95506 1.88038 1.89015 1.94169 1.90402 1.89079 2.05772 2.09224 2.13321 2.16972 2.03730 2.07544 2.15932 2.09730 2.02552 2.09710 2.12294 2.06306 2.10722 2.06882 2.10714 2.07497 2.09155 2.11631 2.05649 2.11016 2.11651 2.10846 2.07612 2.09860 2.09869 2.09118 2.09328 2.13778 2.03611 2.10923 1.85376 1.85826 1.97241 1.84952 1.95503 1.96590 2.09412 2.08995 2.09911 2.09226 2.08915 2.10174 1.85241 1.86835 1.95643 1.85983 1.95557 1.96406 -1.46595 2.67622 0.63459 1.49441 -0.64661 -2.68823 -0.13658 3.05426 -3.09469 0.09615 3.12200 -0.01319 -0.00640 -3.13504 -1.07845 1.02736 3.11228 1.06355 -3.11381 -1.02890 3.08130 -1.09607 0.98885 -0.34028 2.79475 -2.47729 0.65774 1.78727 -1.36088 -3.12084 0.02162 0.02744 -3.11329 2.00892 -1.18005 -1.09131 2.00291 -3.11878 0.03624 -0.01939 3.13563 3.12903 -0.01673 0.02646 -3.11929 0.00108 3.13307 3.12970 -0.02149 -0.66771 1.42544 -2.77468 2.48706 -1.70298 0.38008 3.13238 -0.01509 -0.01007 3.12565 -0.00885 3.13864 -3.12215 0.02534 0.01773 -3.13735 3.13061 -0.02447 -0.74214 1.33845 -2.84927 2.42844 -1.77417 0.32130 -0.01511 3.13059 3.13070 -0.00678 0.01058 -3.14030 -3.12140 0.01091 -0.00366 -3.13590 3.13380 0.00156 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00042 0.00046 0.00048 0.00018 0.00023 0.00024 -0.00004 0.00000 0.00019 0.00023 -0.00002 -0.00004 0.00003 0.00003 -0.00013 -0.00018 -0.00019 -0.00014 -0.00019 -0.00020 -0.00015 -0.00020 -0.00021 0.00038 0.00040 0.00037 0.00039 0.00039 0.00041 0.00004 0.00002 0.00002 0.00000 -0.00028 -0.00032 -0.00021 -0.00024 0.00017 0.00020 0.00009 0.00012 -0.00012 -0.00010 -0.00005 -0.00003 -0.00006 -0.00003 -0.00009 -0.00006 -0.00021 -0.00024 -0.00023 -0.00017 -0.00021 -0.00020 0.00000 0.00005 0.00002 0.00006 -0.00004 -0.00008 -0.00009 -0.00013 0.00002 0.00001 0.00007 0.00007 -0.00045 -0.00046 -0.00045 -0.00051 -0.00051 -0.00051 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00000 -0.00004 -0.00003 0.00005 0.00004 0.00004 0.00003 -0.00004 -0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00042 0.00046 0.00048 0.00018 0.00023 0.00024 -0.00004 0.00000 0.00019 0.00023 -0.00002 -0.00004 0.00003 0.00003 -0.00013 -0.00018 -0.00019 -0.00014 -0.00019 -0.00020 -0.00015 -0.00020 -0.00021 0.00038 0.00040 0.00037 0.00039 0.00039 0.00041 0.00004 0.00002 0.00002 0.00000 -0.00028 -0.00032 -0.00021 -0.00024 0.00017 0.00020 0.00009 0.00012 -0.00012 -0.00010 -0.00005 -0.00003 -0.00006 -0.00003 -0.00009 -0.00006 -0.00021 -0.00024 -0.00023 -0.00017 -0.00021 -0.00020 0.00000 0.00005 0.00002 0.00006 -0.00004 -0.00008 -0.00009 -0.00013 0.00002 0.00001 0.00007 0.00007 -0.00045 -0.00046 -0.00045 -0.00051 -0.00051 -0.00051 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00000 -0.00004 -0.00003 0.00005 0.00004 0.00004 0.00003 3.32110 2.56045 2.57872 2.55500 2.56141 2.57155 2.55318 2.33307 2.76300 2.54247 1.91003 2.52928 2.51994 2.89126 2.85048 2.06369 2.07310 2.05761 2.05937 2.65733 2.85474 2.65397 2.63947 2.63998 2.84642 2.61515 2.63185 2.62606 2.83323 2.04639 2.63001 2.04812 2.62903 2.04531 2.04840 2.63255 2.04848 2.04781 2.14352 2.05144 2.07420 2.09750 1.98692 1.90365 1.90500 1.91271 1.89757 1.85325 1.95508 1.88035 1.89017 1.94167 1.90404 1.89078 2.05774 2.09225 2.13318 2.16973 2.03729 2.07544 2.15931 2.09728 2.02554 2.09712 2.12288 2.06311 2.10721 2.06884 2.10713 2.07497 2.09153 2.11633 2.05650 2.11016 2.11651 2.10846 2.07613 2.09858 2.09869 2.09119 2.09327 2.13777 2.03611 2.10923 1.85375 1.85828 1.97240 1.84953 1.95501 1.96592 2.09412 2.08994 2.09911 2.09226 2.08913 2.10175 1.85241 1.86835 1.95643 1.85983 1.95557 1.96407 -1.46553 2.67668 0.63507 1.49459 -0.64638 -2.68799 -0.13662 3.05426 -3.09449 0.09638 3.12197 -0.01324 -0.00638 -3.13501 -1.07859 1.02718 3.11208 1.06341 -3.11400 -1.02910 3.08115 -1.09626 0.98864 -0.33989 2.79516 -2.47692 0.65813 1.78766 -1.36047 -3.12080 0.02164 0.02746 -3.11329 2.00864 -1.18037 -1.09151 2.00266 -3.11861 0.03644 -0.01930 3.13575 3.12890 -0.01683 0.02641 -3.11932 0.00102 3.13305 3.12961 -0.02155 -0.66791 1.42519 -2.77492 2.48689 -1.70319 0.37988 3.13238 -0.01505 -0.01005 3.12571 -0.00889 3.13856 -3.12224 0.02521 0.01775 -3.13734 3.13068 -0.02440 -0.74259 1.33799 -2.84972 2.42793 -1.77468 0.32079 -0.01512 3.13059 3.13066 -0.00681 0.01057 -3.14030 -3.12144 0.01087 -0.00361 -3.13586 3.13384 0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001199 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.935211e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 11 12 12 13 14 14 14 16 16 17 18 18 18 19 20 20 21 21 22 24 24 25 17 23 23 23 26 26 26 15 12 15 31 13 22 12 13 27 28 29 30 17 15 16 20 21 23 19 19 22 26 32 24 33 25 34 35 25 36 37 1.7575 1.3549 1.3646 1.3521 1.3554 1.3608 1.3511 1.2346 1.4621 1.3454 1.0107 1.3384 1.3335 1.53 1.5084 1.0921 1.097 1.0888 1.0898 1.4062 1.5107 1.4044 1.3967 1.397 1.5063 1.3839 1.3927 1.3897 1.4993 1.0829 1.3917 1.0838 1.3912 1.0823 1.084 1.3931 1.084 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 12 15 13 12 12 12 13 13 27 9 9 9 11 11 29 10 10 11 15 15 16 8 8 9 14 14 21 1 1 13 19 19 22 17 17 18 14 14 24 16 16 25 10 10 18 2 2 2 3 3 4 20 20 25 21 21 24 5 5 5 6 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 31 31 22 13 27 28 27 28 28 11 29 30 29 30 30 11 17 17 16 20 20 9 14 14 21 23 23 13 19 19 22 26 26 18 32 32 24 33 33 25 34 34 18 35 35 3 4 16 4 16 16 25 36 36 24 37 37 6 7 18 7 18 18 122.8162 117.5383 118.8441 120.1776 113.8418 109.0701 109.1486 109.5913 108.7222 106.1841 112.0167 107.7379 108.2974 111.2507 109.092 108.3345 117.8984 119.8765 122.224 124.3157 116.7288 118.9142 123.7199 120.1664 116.0537 120.1552 121.6356 118.2049 120.7348 118.5347 120.7304 118.887 119.837 121.2556 117.8284 120.9034 121.2674 120.8061 118.9528 120.2407 120.2462 119.8157 119.9359 122.4856 116.6604 120.8497 106.2127 106.4704 113.011 105.9698 112.0147 112.6377 119.9842 119.7455 120.2699 119.8779 119.6993 120.4206 106.1354 107.0485 112.0952 106.5603 112.0457 112.5324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 31 31 31 12 12 31 31 22 22 13 13 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 10 10 11 11 16 16 20 20 15 15 20 20 15 15 16 16 14 14 23 23 14 14 14 21 21 21 1 1 13 13 22 22 26 26 19 19 26 26 19 19 19 22 22 22 14 14 33 33 16 16 34 34 20 20 36 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 12 12 12 12 12 12 15 15 15 15 13 13 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 19 19 19 19 19 19 19 19 22 22 22 22 26 26 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 11 29 30 11 29 30 8 14 8 14 11 17 18 35 9 29 30 9 29 30 9 29 30 10 17 10 17 10 17 1 19 1 19 8 9 8 9 21 23 21 23 24 33 24 33 25 34 25 34 2 3 4 2 3 4 18 32 18 32 17 32 17 32 10 35 10 35 5 6 7 5 6 7 25 36 25 36 24 37 24 37 21 37 21 -83.9928 153.3359 36.3595 85.6232 -37.0481 -154.0245 -7.8256 174.996 -177.3125 5.509 178.8771 -0.756 -0.367 -179.6245 -61.7909 58.8636 178.3203 60.9372 -178.4084 -58.9516 176.5456 -62.7999 56.6568 -19.4964 160.1276 -141.9384 37.6856 102.4032 -77.9728 -178.811 1.2387 1.5722 -178.3781 115.1028 -67.6116 -62.5274 114.7582 -178.6928 2.0764 -1.1109 179.6584 179.2801 -0.9583 1.5161 -178.7223 0.0618 179.5119 179.3186 -1.2313 -38.2567 81.6715 -158.9776 142.4981 -97.5738 21.7772 179.4719 -0.8648 -0.5767 179.0865 -0.507 179.831 -178.8859 1.4521 1.0159 -179.757 179.3709 -1.402 -42.5213 76.6873 -163.2513 139.1392 -101.6523 18.4092 -0.8656 179.3698 179.3759 -0.3887 0.6062 -179.9257 -178.8433 0.6249 -0.2097 -179.674 179.5537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 672 A 646 A 646 1041 672 100 100 2673.3089752142 37 37 37 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 -0.0448595659 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.759149 0.000000 4.833036 2.174953 0.000000 5.269603 2.168567 2.169200 0.000000 5.349768 5.691211 4.603161 5.224047 0.000000 5.646187 6.798305 5.696763 6.864549 2.171212 0.000000 6.322967 6.187460 4.521372 5.850788 2.176350 2.173771 0.000000 5.509766 3.316111 4.511483 5.079451 8.580305 9.181190 8.549730 0.000000 5.071971 3.051932 3.125967 4.610029 7.039123 7.401184 6.606962 2.275659 0.000000 3.995230 3.856299 3.067166 4.995090 4.679669 4.492023 4.091550 5.022509 3.053313 0.000000 3.117762 3.421080 4.031019 5.375820 6.420208 6.397744 6.369578 3.472539 2.481111 2.440501 0.000000 4.599676 3.806553 4.083773 5.637563 7.238759 7.232276 6.815737 2.834534 1.462117 2.795777 1.530000 0.000000 2.755372 3.272711 3.299734 4.813374 4.943969 4.922074 4.914543 4.500429 3.032705 1.338447 1.508403 2.545959 0.000000 6.285623 2.886204 3.190422 3.661764 7.765135 8.703420 7.573943 2.383446 2.424385 4.938202 4.524868 3.810736 4.875522 0.000000 5.423531 2.780226 3.461105 4.331590 7.726582 8.362991 7.533807 1.234607 1.345418 4.214453 3.255606 2.465790 3.954077 1.510665 0.000000 6.089388 2.387515 2.381569 2.380045 6.856076 8.069875 6.845666 3.475387 3.179601 4.906348 4.926371 4.545607 4.884309 1.404423 2.578108 0.000000 1.757468 3.380701 3.645122 4.682105 4.183595 4.347193 4.737364 5.344680 4.205237 2.375685 2.552393 3.844482 1.406187 5.653349 4.890417 5.389615 0.000000 3.995163 4.520053 3.514507 4.904639 2.369358 2.373007 2.371876 6.820896 5.095025 2.387440 4.260356 5.045694 2.752719 6.384804 6.001000 5.841884 2.377867 0.000000 2.706922 4.043994 3.754867 4.731929 2.846286 3.107200 3.639801 6.468807 5.120659 2.780341 3.819804 4.943739 2.425138 6.370340 5.852062 5.854144 1.383880 1.392716 0.000000 7.630130 4.239970 4.438388 4.769726 9.041237 9.978570 8.718337 3.013410 3.425194 6.146529 5.695424 4.756035 6.171610 1.396743 2.476092 2.412503 7.024832 7.689911 7.746891 0.000000 7.302061 3.574432 3.270883 2.727491 7.429266 8.842880 7.410591 4.668387 4.476931 6.079277 6.311625 5.888069 6.172718 2.428024 3.844283 1.397028 6.590411 6.764595 6.880007 2.781673 0.000000 4.467436 4.417708 3.166839 5.032500 3.563568 3.326586 2.766279 6.153535 4.163363 1.333488 3.680721 4.110301 2.316032 5.703496 5.247730 5.382391 2.710096 1.389654 2.395978 6.919564 6.371339 0.000000 4.870065 1.354930 1.364597 1.352058 5.494937 6.781877 5.760300 3.910016 3.263560 4.057286 4.285826 4.354540 3.909049 2.541723 3.046662 1.506257 4.131361 4.575120 4.467469 3.809335 2.491901 4.373587 0.000000 8.626120 5.004577 4.968963 4.952451 9.478448 10.607296 9.162319 4.335795 4.650562 7.111958 6.924454 6.047484 7.229410 2.424644 3.775320 2.788927 7.979132 8.406710 8.543934 1.391738 2.409798 7.707617 4.294560 0.000000 8.483532 4.738227 4.492585 4.106846 8.748819 10.089727 8.565829 5.017571 5.078508 7.082727 7.187420 6.527519 7.230072 2.803338 4.311533 2.417682 7.791690 7.998228 8.164065 2.411541 1.391217 7.466752 3.780377 1.393092 0.000000 5.206803 5.681150 4.423752 5.579965 1.355441 1.360792 1.351095 8.201175 6.433685 3.755956 5.758778 6.486219 4.251575 7.511933 7.313790 6.796286 3.758505 1.499279 2.503052 8.773186 7.511329 2.518141 5.524389 9.332293 8.763259 0.000000 2.747465 2.904323 4.101834 5.017776 6.687759 6.935427 6.930361 3.005502 2.733540 3.260120 1.092059 2.150654 2.138355 4.289435 3.046439 4.659065 2.724701 4.748341 4.065589 5.480452 6.043643 4.387841 4.013097 6.694553 6.933796 6.228185 0.000000 3.267253 4.440514 5.073890 6.411848 6.957125 6.646924 6.903126 4.222273 3.414586 3.031640 1.097035 2.155347 2.130978 5.545466 4.191669 6.013953 2.965378 4.744040 4.234098 6.649610 7.402525 4.217854 5.365284 7.923237 8.251208 6.215746 1.750406 0.000000 5.211437 4.629482 4.454673 6.268470 7.285084 7.022565 6.564013 3.795847 2.072055 2.622532 2.175798 1.088839 2.812193 4.476048 3.288670 5.175740 4.208417 5.003385 5.144620 5.324057 6.446151 3.878433 4.991652 6.560157 7.046094 6.367755 3.064985 2.522162 0.000000 5.117591 4.401483 4.993093 6.346254 8.269802 8.252193 7.902453 2.540910 2.079868 3.860904 2.149237 1.089767 3.469198 4.096943 2.623515 5.057564 4.667377 6.083180 5.870015 4.838009 6.382647 5.185362 5.057030 6.206447 6.870530 7.541962 2.462028 2.450948 1.766260 0.000000 5.346479 3.153289 2.518102 4.303005 6.454463 6.850764 5.835868 3.161805 1.010741 2.678806 2.980949 2.127416 3.048327 2.542908 2.035639 2.978699 4.197716 4.597905 4.867925 3.556653 4.161291 3.577854 2.995584 4.587732 4.835517 5.819563 3.381479 3.940932 2.346895 2.949741 0.000000 2.846819 4.588312 4.481393 5.052155 2.635013 3.130069 4.015626 7.239596 6.077749 3.863215 4.700791 5.920909 3.411532 7.141381 6.691766 6.508589 2.151082 2.162850 1.082904 8.530687 7.449247 3.389114 5.044951 9.264219 8.785042 2.726762 4.790860 5.047454 6.185174 6.796931 5.855111 0.000000 8.013650 4.913169 5.233965 5.733241 9.811927 10.587790 9.405503 2.874997 3.560303 6.503321 5.805142 4.700639 6.499377 2.142706 2.631637 3.391778 7.469219 8.278410 8.312928 1.083816 3.865433 7.411202 4.680714 2.151963 3.395451 9.443370 5.623881 6.650637 5.233908 4.562072 3.877290 9.145438 0.000000 7.453271 3.860591 3.379053 2.375993 7.008863 8.612901 7.143844 5.557337 5.243159 6.395109 6.848946 6.600979 6.505689 3.407394 4.724465 2.150987 6.732466 6.694545 6.827671 3.863907 1.082333 6.483878 2.675514 3.390653 2.147038 7.260294 6.573240 7.943959 7.137423 7.188787 4.834445 7.277790 4.947611 0.000000 5.550675 5.173580 3.576259 5.550914 3.894134 3.506073 2.457831 6.733294 4.585528 2.061636 4.501740 4.642865 3.276021 6.049377 5.726464 5.734315 3.793540 2.156618 3.387935 7.144797 6.589661 1.083970 4.897778 7.840973 7.592879 2.746076 5.281280 5.027348 4.217144 5.715706 3.841030 4.302324 7.632400 6.691327 0.000000 9.647431 6.061917 6.023750 6.005934 10.522129 11.625170 10.128598 5.055543 5.501564 8.065797 7.829236 6.848487 8.213955 3.402722 4.622953 3.872919 9.016121 9.437868 9.603985 2.146869 3.394213 8.684921 5.378554 1.084010 2.153650 10.353925 7.612049 8.789344 7.314221 6.905246 5.473123 10.339658 2.475427 4.288900 8.763277 0.000000 9.417297 5.665309 5.312851 4.730466 9.324456 10.770057 9.148364 6.077351 6.139517 8.018883 8.240453 7.594027 8.213852 3.886979 5.395021 3.397205 8.717081 8.779998 8.993259 3.396294 2.145614 8.299851 4.637067 2.154945 1.083652 9.423257 7.984015 9.311514 8.080551 7.948444 5.841101 9.562218 4.294962 2.468251 8.363501 2.488215 0.000000 C16H11ClF6N2O 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 0 385.6274191999998 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;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8917,2.5303,2.0053;1.0495,.2634,1.4206;.3923,-1.203,-.045;1.042,-1.8464,1.922;-4.0325,-2.2048,.734;-5.2684,-1.1132,-.6785;-3.7304,-2.4664,-1.4054;3.2267,2.3069,-.0219;1.6896,1.3119,-1.3732;-1.3201,.836,-1.5674;-.1709,2.7518,-.5851;.9106,2.5196,-1.6421;-1.1985,1.65,-.5119;3.3616,-.0591,-.2766;2.7394,1.2936,-.532;2.7272,-1.1047,.4138;-2.0107,1.4561,.6195;-3.0108,-.4209,-.4441;-2.9207,.4145,.6666;4.672,-.2424,-.7239;3.3952,-2.3135,.6245;-2.1986,-.167,-1.5427;1.3184,-.9705,.9298;5.3323,-1.4504,-.52;4.6924,-2.4886,.1534;-3.9992,-1.5482,-.4514;.3042,2.8747,.3905;-.6838,3.6981,-.7968;.4764,2.4199,-2.6357;1.5908,3.371,-1.6491;1.3242,.4341,-1.7161;-3.5372,.2538,1.5423;5.1695,.5715,-1.2384;2.904,-3.1129,1.1641;-2.2453,-.7945,-2.4253;6.3456,-1.5775,-.8834;5.2018,-3.4304,.3207; 0.2961581 0.1260342 0.1073933 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= 646 RedAO= T EigKep= 1.29D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.76D-07 NBFU= 644 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= 652 652 652 652 652 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1860.84126799885 -1860.84126800 1 1.854840511579e+03 -9.733722497789e+03 3.344775853341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245806455 LenY= 4245354199 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11461 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= 780000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 5.44D-14 1.00D-09 XBig12= 2.30D+02 5.23D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 5.44D-14 1.00D-09 XBig12= 4.31D+01 1.28D+00. 111 vectors produced by pass 2 Test12= 5.44D-14 1.00D-09 XBig12= 3.89D-01 6.85D-02. 111 vectors produced by pass 3 Test12= 5.44D-14 1.00D-09 XBig12= 2.09D-03 4.08D-03. 111 vectors produced by pass 4 Test12= 5.44D-14 1.00D-09 XBig12= 7.92D-06 2.49D-04. 110 vectors produced by pass 5 Test12= 5.44D-14 1.00D-09 XBig12= 1.70D-08 1.09D-05. 65 vectors produced by pass 6 Test12= 5.44D-14 1.00D-09 XBig12= 2.60D-11 3.64D-07. 3 vectors produced by pass 7 Test12= 5.44D-14 1.00D-09 XBig12= 3.39D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.92D-15 Solved reduced A of dimension 733 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.245 15.239 305.991 -20.314 4.957 252.513 326.578 25.639 350.043 -24.768 12.705 305.822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT112605.800S 2022-01-13T13:46:14.000 -101.56901 -24.72788 -24.72541 -24.72452 -24.72360 -24.72290 -24.72030 -19.10520 -14.34852 -14.33437 -10.44541 -10.44198 -10.29149 -10.25796 -10.24547 -10.23298 -10.22196 -10.22052 -10.21889 -10.21281 -10.20854 -10.19755 -10.19327 -10.19169 -10.19042 -10.18223 -9.48369 -7.24829 -7.23857 -7.23807 -1.33091 -1.32861 -1.24503 -1.24216 -1.23991 -1.23770 -1.05401 -0.97890 -0.93798 -0.89214 -0.88862 -0.84915 -0.80257 -0.79672 -0.78086 -0.76465 -0.72722 -0.71813 -0.68484 -0.65674 -0.65144 -0.64259 -0.62762 -0.60979 -0.60888 -0.60752 -0.60272 -0.59196 -0.58540 -0.58420 -0.53880 -0.53146 -0.51099 -0.49852 -0.49276 -0.48969 -0.48867 -0.48689 -0.48232 -0.48041 -0.46836 -0.45925 -0.45678 -0.45026 -0.44849 -0.44640 -0.44338 -0.43898 -0.43244 -0.42991 -0.42848 -0.42590 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0.32732 0.33076 0.33440 0.33656 0.33711 0.34227 0.35177 0.35349 0.35409 0.35682 0.36536 0.36827 0.37141 0.37609 0.37707 0.38216 0.38410 0.39076 0.39317 0.40247 0.40387 0.40736 0.41420 0.42087 0.42366 0.42952 0.43469 0.44011 0.45439 0.45669 0.46012 0.46757 0.46984 0.47852 0.48292 0.48662 0.49074 0.49801 0.50658 0.51125 0.51849 0.52055 0.52336 0.52530 0.53541 0.53982 0.54558 0.54613 0.55662 0.56346 0.56640 0.57427 0.58235 0.59585 0.59919 0.60525 0.60657 0.61033 0.62061 0.62372 0.62837 0.62961 0.63562 0.63907 0.64657 0.65216 0.65621 0.67080 0.67189 0.67764 0.68529 0.69144 0.69468 0.69631 0.70165 0.70670 0.71320 0.71697 0.72071 0.72613 0.73226 0.73863 0.74852 0.75220 0.75893 0.76619 0.77173 0.77649 0.78096 0.79135 0.79507 0.79997 0.81376 0.82353 0.83344 0.84363 0.84455 0.85267 0.85688 0.86753 0.87507 0.88721 0.88924 0.89507 0.90362 0.91375 0.91698 0.92914 0.93206 0.93909 0.95070 0.96157 0.97068 0.97123 0.97891 0.98347 1.00148 1.01804 1.02391 1.02643 1.03734 1.04303 1.04428 1.05375 1.06837 1.07012 1.08023 1.08353 1.09313 1.10390 1.11166 1.12219 1.12485 1.13595 1.14984 1.15952 1.17367 1.19729 1.20647 1.21911 1.22862 1.23406 1.26517 1.27539 1.28498 1.30876 1.30955 1.31889 1.33534 1.34833 1.35144 1.36271 1.38133 1.38902 1.39827 1.40654 1.41080 1.41691 1.42637 1.43156 1.43358 1.43837 1.44402 1.45008 1.46662 1.46708 1.48474 1.48632 1.49562 1.49867 1.50671 1.51008 1.51199 1.51849 1.52546 1.53321 1.54743 1.55235 1.56212 1.56415 1.57275 1.57859 1.58331 1.58452 1.59276 1.60213 1.60976 1.62064 1.63194 1.63962 1.64899 1.66099 1.67327 1.68130 1.68703 1.69135 1.70388 1.71446 1.71863 1.72891 1.73936 1.74329 1.74687 1.76177 1.77083 1.77667 1.79126 1.79532 1.80037 1.80964 1.81783 1.82977 1.83256 1.84719 1.86379 1.87200 1.89052 1.89937 1.89996 1.91057 1.91722 1.93376 1.93902 1.95091 1.95243 1.95888 1.96661 1.97511 1.98078 1.98779 2.00573 2.01616 2.02784 2.03226 2.04733 2.05641 2.05992 2.07302 2.08987 2.09560 2.11607 2.12703 2.13661 2.13937 2.15305 2.18933 2.19693 2.20536 2.21357 2.23875 2.24877 2.27025 2.28643 2.30333 2.33026 2.34088 2.34635 2.35562 2.36460 2.37771 2.39654 2.40318 2.42307 2.44702 2.45802 2.49489 2.50124 2.54216 2.55289 2.56874 2.58533 2.59464 2.60791 2.61389 2.61596 2.63625 2.64260 2.67573 2.69553 2.70526 2.72628 2.73859 2.75166 2.75588 2.76463 2.76958 2.77456 2.77950 2.78507 2.78732 2.80036 2.80773 2.81358 2.82173 2.82364 2.84453 2.86209 2.87698 2.88333 2.89436 2.90757 2.91133 2.92660 2.93316 2.94386 2.95194 2.97360 2.97709 2.99804 3.00738 3.02282 3.03520 3.04178 3.05433 3.06865 3.07951 3.09482 3.14307 3.17035 3.22126 3.23355 3.23658 3.25664 3.33434 3.34420 3.35317 3.38640 3.43013 3.45182 3.48415 3.49822 3.52410 3.52802 3.57276 3.59481 3.64193 3.67348 3.68707 3.70504 3.71513 3.73901 3.74148 3.74800 3.74974 3.75993 3.76361 3.76746 3.77259 3.77577 3.79006 3.80224 3.80690 3.82246 3.82338 3.87116 3.90221 3.90832 3.91981 3.92125 3.95051 3.96256 3.96819 3.98444 4.00968 4.03169 4.05336 4.08811 4.10431 4.11083 4.14685 4.15739 4.16544 4.18266 4.18684 4.19352 4.25275 4.27315 4.45636 4.50586 4.70056 4.70167 4.83816 4.84113 4.89819 4.91786 4.94377 4.95804 4.96352 5.13541 5.25564 5.25874 5.77501 6.30990 6.33689 6.34395 6.35245 6.37632 6.38617 6.40772 6.42425 6.44289 6.44794 6.46459 6.47196 6.51120 6.53836 6.71239 6.73804 6.75600 6.77907 9.80920 23.49167 23.50960 23.61760 23.65335 23.86482 23.87189 23.91675 23.93912 23.94357 23.96253 23.99601 24.03965 24.06261 24.08493 24.10031 24.17792 25.93452 26.24002 26.80723 35.61514 35.66844 50.03027 66.74124 66.75750 66.78117 66.79080 66.81499 66.84087 215.80853 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 Cl F F F F F F O 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 0.198473 0.022642 0.029935 -0.100441 -0.100917 -0.081773 -0.137089 -0.414413 0.006385 0.004673 -0.370460 -0.612359 -0.284506 0.527342 -0.639072 0.022948 0.139779 -0.907147 0.267487 -0.146998 -0.078797 -0.507512 -0.038017 -0.021336 -0.226674 1.251709 0.201155 0.211044 0.194527 0.196134 0.315687 0.202933 0.178408 0.172858 0.177881 0.173288 0.172224 -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 F F F F F F O N N C C C C C C C C C C C C C C C C 0.198473 0.022642 0.029935 -0.100441 -0.100917 -0.081773 -0.137089 -0.414413 0.322072 0.004673 0.041739 -0.221698 -0.284506 0.527342 -0.639072 0.022948 0.139779 -0.907147 0.470420 0.031410 0.094061 -0.329632 -0.038017 0.151952 -0.054449 1.251709 -0.00000 5.67876062e-01 -9.22025982e-01 -1.22122983e+00 3.00245141e+02 1.52390421e+01 3.05991197e+02 -2.03143959e+01 4.95726326e+00 2.52513216e+02 -5.1044 -0.0020 -0.0018 -0.0015 9.5927 10.4797 16.4084 21.0425 28.4262 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9873 20.8616 27.8142 30.8819 51.1488 59.8354 74.3231 84.2446 103.2402 123.1655 139.1826 145.8666 173.2717 178.5535 220.5970 248.6746 258.2546 263.9147 302.0171 307.3931 328.6583 352.2389 371.4024 380.0935 397.3461 424.6594 432.3594 447.1765 461.4822 484.1585 515.4864 544.2942 550.2166 573.0332 580.9011 591.9125 595.5462 632.8525 636.5022 654.0099 681.9949 700.9900 727.2443 735.0093 745.7993 772.3637 780.5937 800.0412 835.3163 869.8083 886.7722 905.1501 932.6060 958.6844 985.6689 991.5478 1020.1387 1025.5088 1035.7856 1051.2526 1055.3405 1059.9864 1070.8326 1084.7155 1094.1946 1099.9361 1112.2363 1146.8350 1182.9441 1196.6393 1225.4145 1244.9990 1266.1775 1281.6114 1286.8948 1301.6566 1311.2218 1321.5202 1326.0642 1332.0391 1394.7256 1402.2208 1426.3601 1451.3283 1473.7961 1474.1585 1496.4030 1518.0302 1558.0340 1586.9251 1612.6670 1636.6318 1641.5530 1659.0413 3030.0901 3086.6486 3093.8931 3139.0501 3177.9984 3188.4687 3190.0668 3197.2193 3206.8264 3208.8111 3604.9643 9.8067 11.6493 12.5581 17.4664 9.6369 14.8750 7.2915 6.5567 8.7820 6.0153 7.4427 8.4864 5.0839 6.0694 5.8069 6.4807 7.5284 6.4085 11.5375 7.0557 6.5164 4.0248 6.9459 3.6736 4.4454 7.5474 9.4781 4.9111 5.3542 7.2240 7.3529 4.6184 3.7881 1.5222 5.3174 5.4157 5.3928 5.7369 5.3149 7.5219 6.8096 6.9802 2.8907 7.2330 4.7537 6.1384 1.4650 4.7868 3.9838 7.0442 2.4687 1.5836 1.5474 1.4302 1.4108 2.3458 1.3494 3.0393 7.6106 8.5164 8.2759 7.5992 3.4022 3.7096 4.9873 3.6873 4.0523 2.5201 2.0246 1.1654 1.9277 1.2799 3.3489 2.1923 2.8134 2.6060 2.1845 2.0118 1.9951 5.0073 1.5758 1.3308 2.3465 1.1206 1.7620 1.2775 3.2270 2.4023 2.1489 7.4074 6.4224 5.6701 5.6495 7.9168 1.0690 1.0757 1.0771 1.1067 1.0877 1.0911 1.0925 1.0959 1.0940 1.0954 1.0785 0.0015 0.0030 0.0057 0.0098 0.0149 0.0314 0.0237 0.0274 0.0551 0.0538 0.0849 0.1064 0.0899 0.1140 0.1665 0.2361 0.2958 0.2630 0.6200 0.3928 0.4147 0.2942 0.5645 0.3127 0.4135 0.8019 1.0439 0.5786 0.6718 0.9977 1.1512 0.8061 0.6757 0.2945 1.0572 1.1179 1.1269 1.3537 1.2687 1.8956 1.8661 2.0209 0.9008 2.3023 1.5578 2.1575 0.5259 1.8052 1.6378 3.1400 1.1438 0.7644 0.7929 0.7745 0.8076 1.3589 0.8274 1.8832 4.8107 5.5452 5.4307 5.0306 2.2985 2.5716 3.5180 2.6284 2.9536 1.9528 1.6692 0.9832 1.7055 1.1689 3.1634 2.1216 2.7452 2.6015 2.2129 2.0701 2.0671 5.2346 1.8060 1.5417 2.8127 1.3906 2.2549 1.6357 4.2574 3.2616 3.0735 10.9908 9.8409 8.9484 8.9695 12.8385 5.7829 6.0381 6.0746 6.4253 6.4727 6.5357 6.5507 6.6001 6.6283 6.6452 8.2578 1.4546 0.1349 0.8774 0.1241 11.3749 0.2806 2.1993 1.2577 5.0789 0.8510 3.2372 1.7096 5.6329 4.0802 8.6223 1.4421 3.4189 2.9739 5.7157 5.1397 12.4156 4.5810 16.4046 1.9908 12.3990 12.2742 7.3536 3.0911 3.0799 2.0204 2.1211 1.0481 25.9476 137.4176 17.7911 45.2130 16.7937 20.6849 2.1676 18.8433 16.8411 27.3978 12.4723 3.4145 13.7240 1.2160 105.8759 6.8393 10.8805 64.1093 16.0839 6.2442 69.5242 11.2222 11.3166 21.4877 2.9821 30.0968 255.0545 253.6778 249.5332 291.3312 223.9869 35.7732 229.4076 203.3037 169.2697 62.4196 32.4018 7.5097 31.4255 3.0124 65.2280 37.4575 282.2722 211.3510 445.7102 174.2707 170.8522 26.1764 16.7555 10.4115 56.3728 34.2696 26.6365 36.3370 22.9529 18.3635 491.8611 10.0945 43.4307 109.0596 8.9355 582.7230 10.3028 8.2194 27.7385 8.1423 1.0668 4.3560 4.7362 8.3682 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0.00 0.03 -0.03 0.04 0.04 -0.06 0.01 0.01 -0.04 0.02 0.02 -0.03 0.04 -0.01 -0.02 -0.01 0.05 -0.02 0.01 0.04 -0.02 0.02 0.07 -0.02 0.03 -0.09 0.04 -0.06 -0.05 0.01 -0.06 -0.11 0.05 -0.08 0.04 -0.01 -0.01 0.08 -0.01 0.02 0.02 -0.04 -0.01 0.08 -0.02 0.06 0.05 -0.01 -0.02 0.07 -0.01 -0.01 -0.06 0.01 -0.02 -0.01 -0.07 0.03 0.03 -0.03 0.04 0.04 -0.03 0.03 0.02 -0.03 0.05 0.02 -0.03 0.05 -0.16 0.09 -0.11 0.03 -0.01 -0.03 0.09 -0.01 0.03 0.06 -0.06 0.00 0.05 -0.01 -0.04 0.08 -0.01 -0.02 0.12 0.01 -0.08 0.02 -0.08 0.16 -0.02 -0.08 0.18 0.12 -0.09 0.13 -0.02 0.05 0.01 0.00 0.06 -0.01 -0.03 0.00 0.01 -0.31 0.00 0.33 0.01 -0.00 -0.03 -0.01 -0.01 -0.09 -0.01 0.02 -0.16 0.01 -0.02 -0.12 0.02 0.00 -0.11 -0.06 0.03 0.07 -0.13 0.01 0.14 0.01 -0.02 0.04 0.06 0.01 -0.07 0.02 0.01 -0.03 0.06 0.01 -0.04 -0.09 0.09 -0.04 0.04 -0.02 -0.08 -0.01 -0.01 -0.06 0.03 -0.07 0.12 -0.05 0.09 -0.16 0.01 0.03 -0.18 -0.01 0.03 -0.01 -0.03 0.10 -0.16 -0.03 -0.00 -0.23 0.04 -0.09 -0.12 0.01 -0.02 -0.15 0.13 -0.01 -0.15 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Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H11ClF6N2O)] 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 0 385.6274191999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluopyram/octanol/C #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 fluopyram CONF4 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 35 19 19 19 19 19 19 16 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 1 1 1 0 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 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 672 A 646 A 646 1041 672 100 100 2673.3089752142 37 37 37 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 -0.0448595659 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.759149 0.000000 4.833036 2.174953 0.000000 5.269603 2.168567 2.169200 0.000000 5.349768 5.691211 4.603161 5.224047 0.000000 5.646187 6.798305 5.696763 6.864549 2.171212 0.000000 6.322967 6.187460 4.521372 5.850788 2.176350 2.173771 0.000000 5.509766 3.316111 4.511483 5.079451 8.580305 9.181190 8.549730 0.000000 5.071971 3.051932 3.125967 4.610029 7.039123 7.401184 6.606962 2.275659 0.000000 3.995230 3.856299 3.067166 4.995090 4.679669 4.492023 4.091550 5.022509 3.053313 0.000000 3.117762 3.421080 4.031019 5.375820 6.420208 6.397744 6.369578 3.472539 2.481111 2.440501 0.000000 4.599676 3.806553 4.083773 5.637563 7.238759 7.232276 6.815737 2.834534 1.462117 2.795777 1.530000 0.000000 2.755372 3.272711 3.299734 4.813374 4.943969 4.922074 4.914543 4.500429 3.032705 1.338447 1.508403 2.545959 0.000000 6.285623 2.886204 3.190422 3.661764 7.765135 8.703420 7.573943 2.383446 2.424385 4.938202 4.524868 3.810736 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0.2961581 0.1260342 0.1073933 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= 646 RedAO= T EigKep= 1.29D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.76D-07 NBFU= 644 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= 652 652 652 652 652 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1860.84126799882 -1860.84126799858 0.000000000237 -1860.84126800 2 1.854840511671e+03 -9.733722497245e+03 3.344775852705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245806455 LenY= 4245354199 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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2.63625 2.64260 2.67573 2.69553 2.70526 2.72628 2.73859 2.75166 2.75588 2.76463 2.76958 2.77456 2.77950 2.78507 2.78732 2.80036 2.80773 2.81358 2.82173 2.82364 2.84453 2.86209 2.87698 2.88333 2.89436 2.90757 2.91133 2.92660 2.93316 2.94386 2.95194 2.97360 2.97709 2.99804 3.00738 3.02282 3.03520 3.04178 3.05433 3.06865 3.07951 3.09482 3.14307 3.17035 3.22126 3.23355 3.23658 3.25664 3.33434 3.34420 3.35317 3.38640 3.43013 3.45182 3.48415 3.49822 3.52410 3.52802 3.57276 3.59481 3.64193 3.67348 3.68707 3.70504 3.71513 3.73901 3.74148 3.74800 3.74974 3.75993 3.76361 3.76746 3.77259 3.77577 3.79006 3.80224 3.80690 3.82246 3.82338 3.87116 3.90221 3.90832 3.91981 3.92125 3.95051 3.96256 3.96819 3.98444 4.00968 4.03169 4.05336 4.08811 4.10431 4.11083 4.14685 4.15739 4.16544 4.18266 4.18684 4.19352 4.25275 4.27315 4.45636 4.50586 4.70056 4.70167 4.83816 4.84113 4.89819 4.91786 4.94377 4.95804 4.96352 5.13541 5.25564 5.25874 5.77501 6.30990 6.33689 6.34395 6.35245 6.37632 6.38617 6.40772 6.42425 6.44289 6.44794 6.46459 6.47196 6.51120 6.53836 6.71239 6.73804 6.75600 6.77907 9.80920 23.49167 23.50960 23.61760 23.65335 23.86482 23.87189 23.91675 23.93912 23.94357 23.96253 23.99601 24.03965 24.06261 24.08493 24.10031 24.17792 25.93452 26.24002 26.80723 35.61514 35.66844 50.03027 66.74124 66.75750 66.78117 66.79080 66.81499 66.84087 215.80853 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 Cl F F F F F F O 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 0.198473 0.022642 0.029935 -0.100441 -0.100917 -0.081773 -0.137089 -0.414413 0.006385 0.004673 -0.370460 -0.612359 -0.284507 0.527342 -0.639072 0.022949 0.139779 -0.907147 0.267487 -0.146998 -0.078797 -0.507512 -0.038017 -0.021336 -0.226674 1.251709 0.201155 0.211044 0.194527 0.196134 0.315687 0.202933 0.178408 0.172858 0.177881 0.173288 0.172224 -0.00000 1.4434 -2.3436 -3.1041 4.1486 -151.9936 -154.6172 -153.0179 -27.7623 -9.0263 -6.1678 1.2159 -1.4076 0.1917 -27.7623 -9.0263 -6.1678 80.5659 -51.7028 7.4398 -5.6557 -85.3916 -14.9195 -26.3210 -6.7307 -4.4230 -11.2025 -7937.1532 -2833.9797 -1260.7323 -421.3641 -236.7135 -85.1750 -71.8209 32.5291 21.8177 -1911.0988 -1589.4637 -692.9146 -41.1681 27.1045 70.4711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 APULGAR 2022-01-13T00:00:00.000 0 Wavefunction fluopyramCONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.841268 RMSD=2.502e-09 Dipole=0.4286692,1.1467116,1.0794956 Quadrupole=-0.7983305,-1.5428019,2.3411325,21.8862939,2.6115014,-1.7273048 PG=C01 [X(C16H11Cl1F6N2O1)] 0 -1.5879540615 -2.912266772 -1.6555860425 0 1.2595000452 -0.4999716963 -1.2038818072 0 0.4405382093 1.1946542582 -0.1139447074 0 1.291731727 1.479604011 -2.0887110521 0 -3.8826285992 1.9184625738 -1.5194399644 0 -5.2547454161 1.0750755072 -0.063364453 0 -3.8116062342 2.5793420845 0.5529244803 0 3.2840483578 -2.1832598651 0.812137851 0 1.60545045 -0.9960175939 1.7875304248 0 -1.4108938611 -0.571536192 1.5772904712 0 -0.1511884926 -2.6052292563 1.0943001215 0 0.8101218107 -2.1531239546 2.1953822349 0 -1.1723322057 -1.5633671949 0.7108039493 0 3.3756894946 0.1916651935 0.6328416006 0 2.7387014577 -1.106245419 1.0707726141 0 2.811585404 1.0744466658 -0.302511878 0 -1.8607733839 -1.6036119157 -0.5146721682 0 -2.9805055605 0.4108993002 0.0703035547 0 -2.7673369319 -0.6130309723 -0.849360789 0 4.6298144649 0.4889547064 1.1710600922 0 3.4903307745 2.2404165706 -0.6651482319 0 -2.2882054024 0.386128685 1.2749802324 0 1.4666784362 0.810114995 -0.9271433073 0 5.3002420662 1.6552393611 0.8143505214 0 4.7289075447 2.5337205244 -0.1035556525 0 -3.9714228565 1.4937236147 -0.2353325373 0 0.4258720932 -2.8940791416 0.21330032 0 -0.6775129189 -3.5091856263 1.4249541319 0 0.2720252504 -1.882697296 3.1025166965 0 1.4912490133 -2.9703574955 2.4315736237 0 1.1999071728 -0.0798341549 1.920724228 0 -3.2881517874 -0.6333939033 -1.7985804544 0 5.0750149722 -0.2023816112 1.8771113378 0 3.0541640091 2.9129144589 -1.392437552 0 -2.43268466 1.1646979713 2.0152146466 0 6.2682961579 1.8739210118 1.2503856612 0 5.2470922127 3.4412164818 -0.3903278777 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H11ClF6N2O)] 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 0 385.6274191999998 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;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.588,-2.9123,-1.6556;1.2595,-.5,-1.2039;.4405,1.1947,-.1139;1.2917,1.4796,-2.0887;-3.8826,1.9185,-1.5194;-5.2547,1.0751,-.0634;-3.8116,2.5793,.5529;3.284,-2.1833,.8121;1.6055,-.996,1.7875;-1.4109,-.5715,1.5773;-.1512,-2.6052,1.0943;.8101,-2.1531,2.1954;-1.1723,-1.5634,.7108;3.3757,.1917,.6328;2.7387,-1.1062,1.0708;2.8116,1.0744,-.3025;-1.8608,-1.6036,-.5147;-2.9805,.4109,.0703;-2.7673,-.613,-.8494;4.6298,.489,1.1711;3.4903,2.2404,-.6651;-2.2882,.3861,1.275;1.4667,.8101,-.9271;5.3002,1.6552,.8144;4.7289,2.5337,-.1036;-3.9714,1.4937,-.2353;.4259,-2.8941,.2133;-.6775,-3.5092,1.425;.272,-1.8827,3.1025;1.4912,-2.9704,2.4316;1.1999,-.0798,1.9207;-3.2882,-.6334,-1.7986;5.075,-.2024,1.8771;3.0542,2.9129,-1.3924;-2.4327,1.1647,2.0152;6.2683,1.8739,1.2504;5.2471,3.4412,-.3903; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluopyram/octanol/C #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 fluopyram CONF4 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 35 19 19 19 19 19 19 16 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 1 1 1 0 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 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 672 A 646 A 646 1041 672 100 100 2673.3089752142 37 37 37 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 -0.0448595659 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.759149 0.000000 4.833036 2.174953 0.000000 5.269603 2.168567 2.169200 0.000000 5.349768 5.691211 4.603161 5.224047 0.000000 5.646187 6.798305 5.696763 6.864549 2.171212 0.000000 6.322967 6.187460 4.521372 5.850788 2.176350 2.173771 0.000000 5.509766 3.316111 4.511483 5.079451 8.580305 9.181190 8.549730 0.000000 5.071971 3.051932 3.125967 4.610029 7.039123 7.401184 6.606962 2.275659 0.000000 3.995230 3.856299 3.067166 4.995090 4.679669 4.492023 4.091550 5.022509 3.053313 0.000000 3.117762 3.421080 4.031019 5.375820 6.420208 6.397744 6.369578 3.472539 2.481111 2.440501 0.000000 4.599676 3.806553 4.083773 5.637563 7.238759 7.232276 6.815737 2.834534 1.462117 2.795777 1.530000 0.000000 2.755372 3.272711 3.299734 4.813374 4.943969 4.922074 4.914543 4.500429 3.032705 1.338447 1.508403 2.545959 0.000000 6.285623 2.886204 3.190422 3.661764 7.765135 8.703420 7.573943 2.383446 2.424385 4.938202 4.524868 3.810736 4.875522 0.000000 5.423531 2.780226 3.461105 4.331590 7.726582 8.362991 7.533807 1.234607 1.345418 4.214453 3.255606 2.465790 3.954077 1.510665 0.000000 6.089388 2.387515 2.381569 2.380045 6.856076 8.069875 6.845666 3.475387 3.179601 4.906348 4.926371 4.545607 4.884309 1.404423 2.578108 0.000000 1.757468 3.380701 3.645122 4.682105 4.183595 4.347193 4.737364 5.344680 4.205237 2.375685 2.552393 3.844482 1.406187 5.653349 4.890417 5.389615 0.000000 3.995163 4.520053 3.514507 4.904639 2.369358 2.373007 2.371876 6.820896 5.095025 2.387440 4.260356 5.045694 2.752719 6.384804 6.001000 5.841884 2.377867 0.000000 2.706922 4.043994 3.754867 4.731929 2.846286 3.107200 3.639801 6.468807 5.120659 2.780341 3.819804 4.943739 2.425138 6.370340 5.852062 5.854144 1.383880 1.392716 0.000000 7.630130 4.239970 4.438388 4.769726 9.041237 9.978570 8.718337 3.013410 3.425194 6.146529 5.695424 4.756035 6.171610 1.396743 2.476092 2.412503 7.024832 7.689911 7.746891 0.000000 7.302061 3.574432 3.270883 2.727491 7.429266 8.842880 7.410591 4.668387 4.476931 6.079277 6.311625 5.888069 6.172718 2.428024 3.844283 1.397028 6.590411 6.764595 6.880007 2.781673 0.000000 4.467436 4.417708 3.166839 5.032500 3.563568 3.326586 2.766279 6.153535 4.163363 1.333488 3.680721 4.110301 2.316032 5.703496 5.247730 5.382391 2.710096 1.389654 2.395978 6.919564 6.371339 0.000000 4.870065 1.354930 1.364597 1.352058 5.494937 6.781877 5.760300 3.910016 3.263560 4.057286 4.285826 4.354540 3.909049 2.541723 3.046662 1.506257 4.131361 4.575120 4.467469 3.809335 2.491901 4.373587 0.000000 8.626120 5.004577 4.968963 4.952451 9.478448 10.607296 9.162319 4.335795 4.650562 7.111958 6.924454 6.047484 7.229410 2.424644 3.775320 2.788927 7.979132 8.406710 8.543934 1.391738 2.409798 7.707617 4.294560 0.000000 8.483532 4.738227 4.492585 4.106846 8.748819 10.089727 8.565829 5.017571 5.078508 7.082727 7.187420 6.527519 7.230072 2.803338 4.311533 2.417682 7.791690 7.998228 8.164065 2.411541 1.391217 7.466752 3.780377 1.393092 0.000000 5.206803 5.681150 4.423752 5.579965 1.355441 1.360792 1.351095 8.201175 6.433685 3.755956 5.758778 6.486219 4.251575 7.511933 7.313790 6.796286 3.758505 1.499279 2.503052 8.773186 7.511329 2.518141 5.524389 9.332293 8.763259 0.000000 2.747465 2.904323 4.101834 5.017776 6.687759 6.935427 6.930361 3.005502 2.733540 3.260120 1.092059 2.150654 2.138355 4.289435 3.046439 4.659065 2.724701 4.748341 4.065589 5.480452 6.043643 4.387841 4.013097 6.694553 6.933796 6.228185 0.000000 3.267253 4.440514 5.073890 6.411848 6.957125 6.646924 6.903126 4.222273 3.414586 3.031640 1.097035 2.155347 2.130978 5.545466 4.191669 6.013953 2.965378 4.744040 4.234098 6.649610 7.402525 4.217854 5.365284 7.923237 8.251208 6.215746 1.750406 0.000000 5.211437 4.629482 4.454673 6.268470 7.285084 7.022565 6.564013 3.795847 2.072055 2.622532 2.175798 1.088839 2.812193 4.476048 3.288670 5.175740 4.208417 5.003385 5.144620 5.324057 6.446151 3.878433 4.991652 6.560157 7.046094 6.367755 3.064985 2.522162 0.000000 5.117591 4.401483 4.993093 6.346254 8.269802 8.252193 7.902453 2.540910 2.079868 3.860904 2.149237 1.089767 3.469198 4.096943 2.623515 5.057564 4.667377 6.083180 5.870015 4.838009 6.382647 5.185362 5.057030 6.206447 6.870530 7.541962 2.462028 2.450948 1.766260 0.000000 5.346479 3.153289 2.518102 4.303005 6.454463 6.850764 5.835868 3.161805 1.010741 2.678806 2.980949 2.127416 3.048327 2.542908 2.035639 2.978699 4.197716 4.597905 4.867925 3.556653 4.161291 3.577854 2.995584 4.587732 4.835517 5.819563 3.381479 3.940932 2.346895 2.949741 0.000000 2.846819 4.588312 4.481393 5.052155 2.635013 3.130069 4.015626 7.239596 6.077749 3.863215 4.700791 5.920909 3.411532 7.141381 6.691766 6.508589 2.151082 2.162850 1.082904 8.530687 7.449247 3.389114 5.044951 9.264219 8.785042 2.726762 4.790860 5.047454 6.185174 6.796931 5.855111 0.000000 8.013650 4.913169 5.233965 5.733241 9.811927 10.587790 9.405503 2.874997 3.560303 6.503321 5.805142 4.700639 6.499377 2.142706 2.631637 3.391778 7.469219 8.278410 8.312928 1.083816 3.865433 7.411202 4.680714 2.151963 3.395451 9.443370 5.623881 6.650637 5.233908 4.562072 3.877290 9.145438 0.000000 7.453271 3.860591 3.379053 2.375993 7.008863 8.612901 7.143844 5.557337 5.243159 6.395109 6.848946 6.600979 6.505689 3.407394 4.724465 2.150987 6.732466 6.694545 6.827671 3.863907 1.082333 6.483878 2.675514 3.390653 2.147038 7.260294 6.573240 7.943959 7.137423 7.188787 4.834445 7.277790 4.947611 0.000000 5.550675 5.173580 3.576259 5.550914 3.894134 3.506073 2.457831 6.733294 4.585528 2.061636 4.501740 4.642865 3.276021 6.049377 5.726464 5.734315 3.793540 2.156618 3.387935 7.144797 6.589661 1.083970 4.897778 7.840973 7.592879 2.746076 5.281280 5.027348 4.217144 5.715706 3.841030 4.302324 7.632400 6.691327 0.000000 9.647431 6.061917 6.023750 6.005934 10.522129 11.625170 10.128598 5.055543 5.501564 8.065797 7.829236 6.848487 8.213955 3.402722 4.622953 3.872919 9.016121 9.437868 9.603985 2.146869 3.394213 8.684921 5.378554 1.084010 2.153650 10.353925 7.612049 8.789344 7.314221 6.905246 5.473123 10.339658 2.475427 4.288900 8.763277 0.000000 9.417297 5.665309 5.312851 4.730466 9.324456 10.770057 9.148364 6.077351 6.139517 8.018883 8.240453 7.594027 8.213852 3.886979 5.395021 3.397205 8.717081 8.779998 8.993259 3.396294 2.145614 8.299851 4.637067 2.154945 1.083652 9.423257 7.984015 9.311514 8.080551 7.948444 5.841101 9.562218 4.294962 2.468251 8.363501 2.488215 0.000000 C16H11ClF6N2O 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 0 385.6274191999998 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;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8917,2.5303,2.0053;1.0495,.2634,1.4206;.3923,-1.203,-.045;1.042,-1.8464,1.922;-4.0325,-2.2048,.734;-5.2684,-1.1132,-.6785;-3.7304,-2.4664,-1.4054;3.2267,2.3069,-.0219;1.6896,1.3119,-1.3732;-1.3201,.836,-1.5674;-.1709,2.7518,-.5851;.9106,2.5196,-1.6421;-1.1985,1.65,-.5119;3.3616,-.0591,-.2766;2.7394,1.2936,-.532;2.7272,-1.1047,.4138;-2.0107,1.4561,.6195;-3.0108,-.4209,-.4441;-2.9207,.4145,.6666;4.672,-.2424,-.7239;3.3952,-2.3135,.6245;-2.1986,-.167,-1.5427;1.3184,-.9705,.9298;5.3323,-1.4504,-.52;4.6924,-2.4886,.1534;-3.9992,-1.5482,-.4514;.3042,2.8747,.3905;-.6838,3.6981,-.7968;.4764,2.4199,-2.6357;1.5908,3.371,-1.6491;1.3242,.4341,-1.7161;-3.5372,.2538,1.5423;5.1695,.5715,-1.2384;2.904,-3.1129,1.1641;-2.2453,-.7945,-2.4253;6.3456,-1.5775,-.8834;5.2018,-3.4304,.3207; 0.2961581 0.1260342 0.1073933 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= 646 RedAO= T EigKep= 1.29D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.76D-07 NBFU= 644 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= 652 652 652 652 652 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1860.84126799882 -1860.84126800 1 1.854840511549e+03 -9.733722496454e+03 3.344775852035e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245806455 LenY= 4245354199 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 4.7919 258.74 0.0068 0.000 95 101 0.15076 96 101 -0.44142 97 101 -0.13894 98 101 0.47286 100 101 0.18030 -1860.66516786 2 Singlet-A 4.9493 250.51 0.0716 0.000 95 104 -0.10105 97 104 -0.15279 99 101 -0.17771 100 101 -0.15297 100 102 0.55233 100 103 -0.23680 3 Singlet-A 4.9932 248.31 0.0903 0.000 94 102 0.10849 94 103 0.17523 98 103 0.10934 99 101 0.55854 100 101 0.23222 100 102 0.20608 4 Singlet-A 5.0418 245.91 0.0110 0.000 96 101 0.23672 99 101 -0.24118 100 101 0.59097 5 Singlet-A 5.0725 244.43 0.0137 0.000 95 103 -0.13965 96 102 0.25142 96 103 0.39667 97 103 0.10707 98 102 -0.25815 98 103 -0.33694 99 101 0.15625 100 103 -0.12157 6 Singlet-A 5.2654 235.47 0.0019 0.000 95 101 -0.12473 95 102 0.17674 96 101 0.27386 96 102 0.11281 97 102 -0.18771 97 104 0.15486 98 101 0.34818 98 104 0.11275 100 103 0.10220 100 104 -0.30404 7 Singlet-A 5.2892 234.41 0.0009 0.000 95 101 -0.10288 95 102 -0.18107 96 101 0.30216 97 102 0.17254 97 104 -0.14252 98 101 0.36962 98 102 0.11916 100 101 -0.16049 100 104 0.28079 8 Singlet-A 5.3566 231.46 0.0185 0.000 96 102 0.15407 97 102 -0.13473 98 102 0.51757 98 103 -0.26476 99 102 0.21280 99 103 -0.10332 100 102 0.15861 9 Singlet-A 5.3826 230.34 0.0021 0.000 96 103 0.18396 100 102 0.23840 100 103 0.60007 10 Singlet-A 5.5389 223.84 0.0159 0.000 98 102 -0.21360 98 103 0.11899 99 102 0.63188 99 103 -0.12043 100 104 -0.10403 PT48576.400S 2022-01-13T14:21:33.000 -101.56901 -24.72788 -24.72541 -24.72452 -24.72360 -24.72290 -24.72030 -19.10520 -14.34852 -14.33437 -10.44541 -10.44198 -10.29149 -10.25796 -10.24547 -10.23298 -10.22196 -10.22052 -10.21889 -10.21281 -10.20854 -10.19755 -10.19327 -10.19169 -10.19042 -10.18223 -9.48369 -7.24829 -7.23857 -7.23807 -1.33091 -1.32861 -1.24503 -1.24216 -1.23991 -1.23770 -1.05401 -0.97890 -0.93798 -0.89214 -0.88862 -0.84915 -0.80257 -0.79672 -0.78086 -0.76465 -0.72722 -0.71813 -0.68484 -0.65674 -0.65144 -0.64259 -0.62762 -0.60979 -0.60888 -0.60752 -0.60272 -0.59196 -0.58540 -0.58420 -0.53880 -0.53146 -0.51099 -0.49852 -0.49276 -0.48969 -0.48867 -0.48689 -0.48232 -0.48041 -0.46836 -0.45925 -0.45678 -0.45026 -0.44849 -0.44640 -0.44338 -0.43898 -0.43244 -0.42991 -0.42848 -0.42590 -0.42274 -0.41879 -0.40525 -0.39620 -0.38715 -0.38339 -0.37365 -0.37036 -0.36682 -0.36546 -0.33383 -0.30874 -0.29169 -0.28773 -0.28195 -0.27330 -0.27175 -0.26512 -0.06081 -0.05092 -0.04774 -0.03597 -0.00067 0.00146 0.00749 0.01365 0.01678 0.02328 0.02926 0.03362 0.03667 0.04212 0.04724 0.04784 0.05171 0.05336 0.06306 0.06331 0.06683 0.06898 0.07605 0.07777 0.08111 0.09044 0.09316 0.09589 0.09836 0.10079 0.10405 0.10629 0.10691 0.11450 0.11481 0.11682 0.12248 0.12602 0.12883 0.13256 0.13556 0.13861 0.13963 0.14619 0.14923 0.15391 0.15422 0.15846 0.16052 0.16366 0.16636 0.16858 0.16883 0.17624 0.17720 0.18098 0.18412 0.18597 0.18918 0.19098 0.19384 0.19580 0.19645 0.19939 0.20180 0.20720 0.20880 0.21058 0.21404 0.21586 0.21874 0.22316 0.22476 0.22625 0.22883 0.23195 0.23474 0.23676 0.23967 0.24423 0.24745 0.24827 0.25444 0.25511 0.25995 0.26303 0.26558 0.26975 0.27037 0.27449 0.27679 0.28047 0.28510 0.28567 0.29186 0.29353 0.29749 0.29800 0.29898 0.30778 0.31073 0.31423 0.32338 0.32644 0.32732 0.33076 0.33440 0.33656 0.33711 0.34227 0.35177 0.35349 0.35409 0.35682 0.36536 0.36827 0.37141 0.37609 0.37707 0.38216 0.38410 0.39076 0.39317 0.40247 0.40387 0.40736 0.41420 0.42087 0.42366 0.42952 0.43469 0.44011 0.45439 0.45669 0.46012 0.46757 0.46984 0.47852 0.48292 0.48662 0.49074 0.49801 0.50658 0.51125 0.51849 0.52055 0.52336 0.52530 0.53541 0.53982 0.54558 0.54613 0.55662 0.56346 0.56640 0.57427 0.58235 0.59585 0.59919 0.60525 0.60657 0.61033 0.62061 0.62372 0.62837 0.62961 0.63562 0.63907 0.64657 0.65216 0.65621 0.67080 0.67189 0.67764 0.68529 0.69144 0.69468 0.69631 0.70165 0.70670 0.71320 0.71697 0.72071 0.72613 0.73226 0.73863 0.74852 0.75220 0.75893 0.76619 0.77173 0.77649 0.78096 0.79135 0.79507 0.79997 0.81376 0.82353 0.83344 0.84363 0.84455 0.85267 0.85688 0.86753 0.87507 0.88721 0.88924 0.89507 0.90362 0.91375 0.91698 0.92914 0.93206 0.93909 0.95070 0.96157 0.97068 0.97123 0.97891 0.98347 1.00148 1.01804 1.02391 1.02643 1.03734 1.04303 1.04428 1.05375 1.06837 1.07012 1.08023 1.08353 1.09313 1.10390 1.11166 1.12219 1.12485 1.13595 1.14984 1.15952 1.17367 1.19729 1.20647 1.21911 1.22862 1.23406 1.26517 1.27539 1.28498 1.30876 1.30955 1.31889 1.33534 1.34833 1.35144 1.36271 1.38133 1.38902 1.39827 1.40654 1.41080 1.41691 1.42637 1.43156 1.43358 1.43837 1.44402 1.45008 1.46662 1.46708 1.48474 1.48632 1.49562 1.49867 1.50671 1.51008 1.51199 1.51849 1.52546 1.53321 1.54743 1.55235 1.56212 1.56415 1.57275 1.57859 1.58331 1.58452 1.59276 1.60213 1.60976 1.62064 1.63194 1.63962 1.64899 1.66099 1.67327 1.68130 1.68703 1.69135 1.70388 1.71446 1.71863 1.72891 1.73936 1.74329 1.74687 1.76177 1.77083 1.77667 1.79126 1.79532 1.80037 1.80964 1.81783 1.82977 1.83256 1.84719 1.86379 1.87200 1.89052 1.89937 1.89996 1.91057 1.91722 1.93376 1.93902 1.95091 1.95243 1.95888 1.96661 1.97511 1.98078 1.98779 2.00573 2.01616 2.02784 2.03226 2.04733 2.05641 2.05992 2.07302 2.08987 2.09560 2.11607 2.12703 2.13661 2.13937 2.15305 2.18933 2.19693 2.20536 2.21357 2.23875 2.24877 2.27025 2.28643 2.30333 2.33026 2.34088 2.34635 2.35562 2.36460 2.37771 2.39654 2.40318 2.42307 2.44702 2.45802 2.49489 2.50124 2.54216 2.55289 2.56874 2.58533 2.59464 2.60791 2.61389 2.61596 2.63625 2.64260 2.67573 2.69553 2.70526 2.72628 2.73859 2.75166 2.75588 2.76463 2.76958 2.77456 2.77950 2.78507 2.78732 2.80036 2.80773 2.81358 2.82173 2.82364 2.84453 2.86209 2.87698 2.88333 2.89436 2.90757 2.91133 2.92660 2.93316 2.94386 2.95194 2.97360 2.97709 2.99804 3.00738 3.02282 3.03520 3.04178 3.05433 3.06865 3.07951 3.09482 3.14307 3.17035 3.22126 3.23355 3.23658 3.25664 3.33434 3.34420 3.35317 3.38640 3.43013 3.45182 3.48415 3.49822 3.52410 3.52802 3.57276 3.59481 3.64193 3.67348 3.68707 3.70504 3.71513 3.73901 3.74148 3.74800 3.74974 3.75993 3.76361 3.76746 3.77259 3.77577 3.79006 3.80224 3.80690 3.82246 3.82338 3.87116 3.90221 3.90832 3.91981 3.92125 3.95051 3.96256 3.96819 3.98444 4.00968 4.03169 4.05336 4.08811 4.10431 4.11083 4.14685 4.15739 4.16544 4.18266 4.18684 4.19352 4.25275 4.27315 4.45636 4.50586 4.70056 4.70167 4.83816 4.84113 4.89819 4.91786 4.94377 4.95804 4.96352 5.13541 5.25564 5.25874 5.77501 6.30990 6.33689 6.34395 6.35245 6.37632 6.38617 6.40772 6.42425 6.44289 6.44794 6.46459 6.47196 6.51120 6.53836 6.71239 6.73804 6.75600 6.77907 9.80920 23.49167 23.50960 23.61760 23.65335 23.86482 23.87189 23.91675 23.93912 23.94357 23.96253 23.99601 24.03965 24.06261 24.08493 24.10031 24.17792 25.93452 26.24002 26.80723 35.61514 35.66844 50.03027 66.74124 66.75750 66.78117 66.79080 66.81499 66.84087 215.80853 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 Cl F F F F F F O 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 0.198473 0.022642 0.029935 -0.100441 -0.100917 -0.081773 -0.137089 -0.414413 0.006385 0.004673 -0.370460 -0.612359 -0.284507 0.527342 -0.639072 0.022949 0.139779 -0.907147 0.267487 -0.146998 -0.078797 -0.507513 -0.038017 -0.021336 -0.226674 1.251709 0.201156 0.211044 0.194527 0.196134 0.315687 0.202933 0.178408 0.172858 0.177881 0.173288 0.172224 -0.00000 1.4434 -2.3436 -3.1041 4.1486 -151.9936 -154.6172 -153.0179 -27.7623 -9.0263 -6.1678 1.2159 -1.4076 0.1917 -27.7623 -9.0263 -6.1678 80.5658 -51.7028 7.4398 -5.6557 -85.3916 -14.9195 -26.3210 -6.7307 -4.4230 -11.2025 -7937.1533 -2833.9797 -1260.7323 -421.3640 -236.7135 -85.1749 -71.8209 32.5291 21.8177 -1911.0988 -1589.4637 -692.9146 -41.1680 27.1045 70.4711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 APULGAR 2022-01-13T00:00:00.000 0 Electronic spectrum fluopyram CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.841268 RMSD=4.803e-09 PG=C01 [X(C16H11Cl1F6N2O1)] 0 -1.5879540615 -2.912266772 -1.6555860425 0 1.2595000452 -0.4999716963 -1.2038818072 0 0.4405382093 1.1946542582 -0.1139447074 0 1.291731727 1.479604011 -2.0887110521 0 -3.8826285992 1.9184625738 -1.5194399644 0 -5.2547454161 1.0750755072 -0.063364453 0 -3.8116062342 2.5793420845 0.5529244803 0 3.2840483578 -2.1832598651 0.812137851 0 1.60545045 -0.9960175939 1.7875304248 0 -1.4108938611 -0.571536192 1.5772904712 0 -0.1511884926 -2.6052292563 1.0943001215 0 0.8101218107 -2.1531239546 2.1953822349 0 -1.1723322057 -1.5633671949 0.7108039493 0 3.3756894946 0.1916651935 0.6328416006 0 2.7387014577 -1.106245419 1.0707726141 0 2.811585404 1.0744466658 -0.302511878 0 -1.8607733839 -1.6036119157 -0.5146721682 0 -2.9805055605 0.4108993002 0.0703035547 0 -2.7673369319 -0.6130309723 -0.849360789 0 4.6298144649 0.4889547064 1.1710600922 0 3.4903307745 2.2404165706 -0.6651482319 0 -2.2882054024 0.386128685 1.2749802324 0 1.4666784362 0.810114995 -0.9271433073 0 5.3002420662 1.6552393611 0.8143505214 0 4.7289075447 2.5337205244 -0.1035556525 0 -3.9714228565 1.4937236147 -0.2353325373 0 0.4258720932 -2.8940791416 0.21330032 0 -0.6775129189 -3.5091856263 1.4249541319 0 0.2720252504 -1.882697296 3.1025166965 0 1.4912490133 -2.9703574955 2.4315736237 0 1.1999071728 -0.0798341549 1.920724228 0 -3.2881517874 -0.6333939033 -1.7985804544 0 5.0750149722 -0.2023816112 1.8771113378 0 3.0541640091 2.9129144589 -1.392437552 0 -2.43268466 1.1646979713 2.0152146466 0 6.2682961579 1.8739210118 1.2503856612 0 5.2470922127 3.4412164818 -0.3903278777 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H11ClF6N2O)] 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 0 385.6274191999998 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;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.588,-2.9123,-1.6556;1.2595,-.5,-1.2039;.4405,1.1947,-.1139;1.2917,1.4796,-2.0887;-3.8826,1.9185,-1.5194;-5.2547,1.0751,-.0634;-3.8116,2.5793,.5529;3.284,-2.1833,.8121;1.6055,-.996,1.7875;-1.4109,-.5715,1.5773;-.1512,-2.6052,1.0943;.8101,-2.1531,2.1954;-1.1723,-1.5634,.7108;3.3757,.1917,.6328;2.7387,-1.1062,1.0708;2.8116,1.0744,-.3025;-1.8608,-1.6036,-.5147;-2.9805,.4109,.0703;-2.7673,-.613,-.8494;4.6298,.489,1.1711;3.4903,2.2404,-.6651;-2.2882,.3861,1.275;1.4667,.8101,-.9271;5.3002,1.6552,.8144;4.7289,2.5337,-.1036;-3.9714,1.4937,-.2353;.4259,-2.8941,.2133;-.6775,-3.5092,1.425;.272,-1.8827,3.1025;1.4912,-2.9704,2.4316;1.1999,-.0798,1.9207;-3.2882,-.6334,-1.7986;5.075,-.2024,1.8771;3.0542,2.9129,-1.3924;-2.4327,1.1647,2.0152;6.2683,1.8739,1.2504;5.2471,3.4412,-.3903; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluopyram/octanol/C #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 fluopyram CONF4 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 35 19 19 19 19 19 19 16 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 1 1 1 0 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 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1277 A 1121 A 1121 1646 1277 100 100 2673.3089752142 37 37 37 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 -0.0448595659 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.759149 0.000000 4.833036 2.174953 0.000000 5.269603 2.168567 2.169200 0.000000 5.349768 5.691211 4.603161 5.224047 0.000000 5.646187 6.798305 5.696763 6.864549 2.171212 0.000000 6.322967 6.187460 4.521372 5.850788 2.176350 2.173771 0.000000 5.509766 3.316111 4.511483 5.079451 8.580305 9.181190 8.549730 0.000000 5.071971 3.051932 3.125967 4.610029 7.039123 7.401184 6.606962 2.275659 0.000000 3.995230 3.856299 3.067166 4.995090 4.679669 4.492023 4.091550 5.022509 3.053313 0.000000 3.117762 3.421080 4.031019 5.375820 6.420208 6.397744 6.369578 3.472539 2.481111 2.440501 0.000000 4.599676 3.806553 4.083773 5.637563 7.238759 7.232276 6.815737 2.834534 1.462117 2.795777 1.530000 0.000000 2.755372 3.272711 3.299734 4.813374 4.943969 4.922074 4.914543 4.500429 3.032705 1.338447 1.508403 2.545959 0.000000 6.285623 2.886204 3.190422 3.661764 7.765135 8.703420 7.573943 2.383446 2.424385 4.938202 4.524868 3.810736 4.875522 0.000000 5.423531 2.780226 3.461105 4.331590 7.726582 8.362991 7.533807 1.234607 1.345418 4.214453 3.255606 2.465790 3.954077 1.510665 0.000000 6.089388 2.387515 2.381569 2.380045 6.856076 8.069875 6.845666 3.475387 3.179601 4.906348 4.926371 4.545607 4.884309 1.404423 2.578108 0.000000 1.757468 3.380701 3.645122 4.682105 4.183595 4.347193 4.737364 5.344680 4.205237 2.375685 2.552393 3.844482 1.406187 5.653349 4.890417 5.389615 0.000000 3.995163 4.520053 3.514507 4.904639 2.369358 2.373007 2.371876 6.820896 5.095025 2.387440 4.260356 5.045694 2.752719 6.384804 6.001000 5.841884 2.377867 0.000000 2.706922 4.043994 3.754867 4.731929 2.846286 3.107200 3.639801 6.468807 5.120659 2.780341 3.819804 4.943739 2.425138 6.370340 5.852062 5.854144 1.383880 1.392716 0.000000 7.630130 4.239970 4.438388 4.769726 9.041237 9.978570 8.718337 3.013410 3.425194 6.146529 5.695424 4.756035 6.171610 1.396743 2.476092 2.412503 7.024832 7.689911 7.746891 0.000000 7.302061 3.574432 3.270883 2.727491 7.429266 8.842880 7.410591 4.668387 4.476931 6.079277 6.311625 5.888069 6.172718 2.428024 3.844283 1.397028 6.590411 6.764595 6.880007 2.781673 0.000000 4.467436 4.417708 3.166839 5.032500 3.563568 3.326586 2.766279 6.153535 4.163363 1.333488 3.680721 4.110301 2.316032 5.703496 5.247730 5.382391 2.710096 1.389654 2.395978 6.919564 6.371339 0.000000 4.870065 1.354930 1.364597 1.352058 5.494937 6.781877 5.760300 3.910016 3.263560 4.057286 4.285826 4.354540 3.909049 2.541723 3.046662 1.506257 4.131361 4.575120 4.467469 3.809335 2.491901 4.373587 0.000000 8.626120 5.004577 4.968963 4.952451 9.478448 10.607296 9.162319 4.335795 4.650562 7.111958 6.924454 6.047484 7.229410 2.424644 3.775320 2.788927 7.979132 8.406710 8.543934 1.391738 2.409798 7.707617 4.294560 0.000000 8.483532 4.738227 4.492585 4.106846 8.748819 10.089727 8.565829 5.017571 5.078508 7.082727 7.187420 6.527519 7.230072 2.803338 4.311533 2.417682 7.791690 7.998228 8.164065 2.411541 1.391217 7.466752 3.780377 1.393092 0.000000 5.206803 5.681150 4.423752 5.579965 1.355441 1.360792 1.351095 8.201175 6.433685 3.755956 5.758778 6.486219 4.251575 7.511933 7.313790 6.796286 3.758505 1.499279 2.503052 8.773186 7.511329 2.518141 5.524389 9.332293 8.763259 0.000000 2.747465 2.904323 4.101834 5.017776 6.687759 6.935427 6.930361 3.005502 2.733540 3.260120 1.092059 2.150654 2.138355 4.289435 3.046439 4.659065 2.724701 4.748341 4.065589 5.480452 6.043643 4.387841 4.013097 6.694553 6.933796 6.228185 0.000000 3.267253 4.440514 5.073890 6.411848 6.957125 6.646924 6.903126 4.222273 3.414586 3.031640 1.097035 2.155347 2.130978 5.545466 4.191669 6.013953 2.965378 4.744040 4.234098 6.649610 7.402525 4.217854 5.365284 7.923237 8.251208 6.215746 1.750406 0.000000 5.211437 4.629482 4.454673 6.268470 7.285084 7.022565 6.564013 3.795847 2.072055 2.622532 2.175798 1.088839 2.812193 4.476048 3.288670 5.175740 4.208417 5.003385 5.144620 5.324057 6.446151 3.878433 4.991652 6.560157 7.046094 6.367755 3.064985 2.522162 0.000000 5.117591 4.401483 4.993093 6.346254 8.269802 8.252193 7.902453 2.540910 2.079868 3.860904 2.149237 1.089767 3.469198 4.096943 2.623515 5.057564 4.667377 6.083180 5.870015 4.838009 6.382647 5.185362 5.057030 6.206447 6.870530 7.541962 2.462028 2.450948 1.766260 0.000000 5.346479 3.153289 2.518102 4.303005 6.454463 6.850764 5.835868 3.161805 1.010741 2.678806 2.980949 2.127416 3.048327 2.542908 2.035639 2.978699 4.197716 4.597905 4.867925 3.556653 4.161291 3.577854 2.995584 4.587732 4.835517 5.819563 3.381479 3.940932 2.346895 2.949741 0.000000 2.846819 4.588312 4.481393 5.052155 2.635013 3.130069 4.015626 7.239596 6.077749 3.863215 4.700791 5.920909 3.411532 7.141381 6.691766 6.508589 2.151082 2.162850 1.082904 8.530687 7.449247 3.389114 5.044951 9.264219 8.785042 2.726762 4.790860 5.047454 6.185174 6.796931 5.855111 0.000000 8.013650 4.913169 5.233965 5.733241 9.811927 10.587790 9.405503 2.874997 3.560303 6.503321 5.805142 4.700639 6.499377 2.142706 2.631637 3.391778 7.469219 8.278410 8.312928 1.083816 3.865433 7.411202 4.680714 2.151963 3.395451 9.443370 5.623881 6.650637 5.233908 4.562072 3.877290 9.145438 0.000000 7.453271 3.860591 3.379053 2.375993 7.008863 8.612901 7.143844 5.557337 5.243159 6.395109 6.848946 6.600979 6.505689 3.407394 4.724465 2.150987 6.732466 6.694545 6.827671 3.863907 1.082333 6.483878 2.675514 3.390653 2.147038 7.260294 6.573240 7.943959 7.137423 7.188787 4.834445 7.277790 4.947611 0.000000 5.550675 5.173580 3.576259 5.550914 3.894134 3.506073 2.457831 6.733294 4.585528 2.061636 4.501740 4.642865 3.276021 6.049377 5.726464 5.734315 3.793540 2.156618 3.387935 7.144797 6.589661 1.083970 4.897778 7.840973 7.592879 2.746076 5.281280 5.027348 4.217144 5.715706 3.841030 4.302324 7.632400 6.691327 0.000000 9.647431 6.061917 6.023750 6.005934 10.522129 11.625170 10.128598 5.055543 5.501564 8.065797 7.829236 6.848487 8.213955 3.402722 4.622953 3.872919 9.016121 9.437868 9.603985 2.146869 3.394213 8.684921 5.378554 1.084010 2.153650 10.353925 7.612049 8.789344 7.314221 6.905246 5.473123 10.339658 2.475427 4.288900 8.763277 0.000000 9.417297 5.665309 5.312851 4.730466 9.324456 10.770057 9.148364 6.077351 6.139517 8.018883 8.240453 7.594027 8.213852 3.886979 5.395021 3.397205 8.717081 8.779998 8.993259 3.396294 2.145614 8.299851 4.637067 2.154945 1.083652 9.423257 7.984015 9.311514 8.080551 7.948444 5.841101 9.562218 4.294962 2.468251 8.363501 2.488215 0.000000 C16H11ClF6N2O 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 0 385.6274191999998 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;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8917,2.5303,2.0053;1.0495,.2634,1.4206;.3923,-1.203,-.045;1.042,-1.8464,1.922;-4.0325,-2.2048,.734;-5.2684,-1.1132,-.6785;-3.7304,-2.4664,-1.4054;3.2267,2.3069,-.0219;1.6896,1.3119,-1.3732;-1.3201,.836,-1.5674;-.1709,2.7518,-.5851;.9106,2.5196,-1.6421;-1.1985,1.65,-.5119;3.3616,-.0591,-.2766;2.7394,1.2936,-.532;2.7272,-1.1047,.4138;-2.0107,1.4561,.6195;-3.0108,-.4209,-.4441;-2.9207,.4145,.6666;4.672,-.2424,-.7239;3.3952,-2.3135,.6245;-2.1986,-.167,-1.5427;1.3184,-.9705,.9298;5.3323,-1.4504,-.52;4.6924,-2.4886,.1534;-3.9992,-1.5482,-.4514;.3042,2.8747,.3905;-.6838,3.6981,-.7968;.4764,2.4199,-2.6357;1.5908,3.371,-1.6491;1.3242,.4341,-1.7161;-3.5372,.2538,1.5423;5.1695,.5715,-1.2384;2.904,-3.1129,1.1641;-2.2453,-.7945,-2.4253;6.3456,-1.5775,-.8834;5.2018,-3.4304,.3207; 0.2961581 0.1260342 0.1073933 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= 1121 RedAO= T EigKep= 1.03D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 8.25D-07 NBFU= 1118 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= 1233 1233 1233 1233 1233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1860.84454603215 -1860.89070689489 -0.046160862742 -1860.93683152800 -0.046124633107 -1860.93771750009 -0.000885972093 -1860.93779034915 -0.000072849057 -1860.93779549238 -0.000005143234 -1860.93779698660 -0.000001494225 -1860.93779701968 -0.000000033075 -1860.93779703542 -0.000000015743 -1860.93779703545 -0.000000000025 -1860.93779703570 -0.000000000248 -1860.93779703567 0.000000000026 -1860.93779704 12 1.854358428073e+03 -9.733964711166e+03 3.345403621186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243429451 LenY= 4241797445 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. PT47274.400S 2022-01-13T14:54:28.000 -101.56665 -24.72553 -24.72314 -24.72226 -24.72132 -24.72080 -24.71808 -19.10380 -14.34687 -14.33245 -10.44011 -10.43666 -10.28819 -10.25503 -10.24284 -10.23015 -10.21868 -10.21769 -10.21618 -10.21070 -10.20668 -10.19537 -10.19134 -10.18975 -10.18847 -10.18045 -9.48149 -7.24535 -7.23677 -7.23625 -1.32471 -1.32259 -1.24018 -1.23748 -1.23530 -1.23316 -1.05011 -0.97520 -0.93543 -0.88845 -0.88582 -0.84573 -0.79994 -0.79422 -0.77834 -0.76192 -0.72423 -0.71507 -0.68214 -0.65378 -0.64837 -0.63964 -0.62489 -0.60609 -0.60526 -0.60386 -0.59972 -0.58953 -0.58275 -0.58093 -0.53642 -0.52874 -0.50879 -0.49682 -0.49057 -0.48771 -0.48644 -0.48465 -0.48011 -0.47859 -0.46581 -0.45754 -0.45519 -0.44862 -0.44680 -0.44462 -0.44153 -0.43723 -0.43099 -0.42808 -0.42691 -0.42434 -0.42095 -0.41654 -0.40270 -0.39510 -0.38595 -0.38210 -0.37188 -0.36931 -0.36589 -0.36347 -0.33259 -0.30735 -0.29055 -0.28660 -0.28092 -0.27246 -0.27038 -0.26429 -0.05990 -0.04999 -0.04704 -0.03552 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0.93414 0.93717 0.94535 0.94962 0.95926 0.97213 0.97472 0.98256 0.99136 1.00057 1.00783 1.01282 1.01597 1.01903 1.02591 1.03308 1.03713 1.04559 1.05072 1.05896 1.06233 1.07385 1.07715 1.08894 1.09303 1.09671 1.10159 1.11363 1.11674 1.12135 1.12679 1.13100 1.13432 1.13838 1.14773 1.14906 1.15633 1.15806 1.16158 1.16738 1.17119 1.17575 1.17850 1.18326 1.18452 1.18974 1.19265 1.19815 1.19992 1.20559 1.21157 1.22123 1.22420 1.22915 1.23086 1.23292 1.24115 1.24616 1.25271 1.25511 1.25837 1.26066 1.26577 1.26747 1.27274 1.27443 1.27824 1.28221 1.28535 1.29701 1.30104 1.30418 1.30900 1.31444 1.32104 1.32348 1.32721 1.32903 1.33083 1.33535 1.33651 1.34300 1.34755 1.35230 1.35539 1.36127 1.37005 1.37715 1.38018 1.38435 1.38617 1.39145 1.39554 1.39959 1.40010 1.40542 1.40650 1.41260 1.41430 1.41871 1.42449 1.42631 1.43248 1.43700 1.44280 1.44947 1.45274 1.45769 1.46221 1.46884 1.47151 1.47554 1.47774 1.48387 1.48901 1.49363 1.49442 1.49519 1.50477 1.51250 1.51782 1.52345 1.52505 1.53707 1.54107 1.54450 1.54994 1.55627 1.56231 1.57223 1.57653 1.58695 1.58958 1.59337 1.59986 1.60642 1.61315 1.61876 1.62267 1.62572 1.63297 1.64255 1.64724 1.65631 1.65915 1.66173 1.67588 1.68053 1.68188 1.68704 1.69257 1.70066 1.70927 1.71581 1.72018 1.72776 1.73963 1.74624 1.75409 1.76074 1.76206 1.76972 1.77579 1.78515 1.79991 1.80907 1.81536 1.81734 1.82444 1.83371 1.84337 1.84483 1.85926 1.86389 1.87139 1.87407 1.88256 1.88763 1.89115 1.90317 1.90905 1.92107 1.92818 1.93019 1.94619 1.95050 1.95587 1.96559 1.97305 1.98733 1.99598 2.00830 2.00882 2.02651 2.03083 2.04263 2.05256 2.05353 2.06227 2.07240 2.07738 2.09244 2.09330 2.10091 2.11507 2.11620 2.12608 2.13385 2.13821 2.14770 2.15124 2.16425 2.17457 2.17982 2.19168 2.20062 2.21529 2.21722 2.22356 2.23275 2.24314 2.26124 2.27547 2.28339 2.28878 2.30332 2.30732 2.31349 2.32356 2.33607 2.34673 2.35631 2.36455 2.37555 2.38806 2.39472 2.40232 2.40881 2.42737 2.43495 2.43862 2.45363 2.45776 2.47258 2.48043 2.50236 2.51510 2.51759 2.53619 2.56201 2.57076 2.57989 2.59704 2.61489 2.61931 2.62598 2.63186 2.64245 2.65613 2.65765 2.66961 2.68670 2.70336 2.72139 2.72869 2.73668 2.74505 2.75060 2.75294 2.76631 2.76908 2.78065 2.80030 2.80411 2.82104 2.83084 2.84477 2.84651 2.85877 2.86926 2.87859 2.88227 2.88832 2.89190 2.89903 2.90280 2.90642 2.91088 2.92357 2.92539 2.93925 2.94311 2.95764 2.96147 2.97337 2.97707 2.99240 3.00201 3.01291 3.02265 3.03143 3.04201 3.04584 3.06397 3.06799 3.07118 3.07744 3.09409 3.09903 3.10406 3.12213 3.12939 3.13868 3.14594 3.15391 3.16245 3.17121 3.17273 3.18476 3.18714 3.19633 3.20491 3.21578 3.22548 3.23535 3.24119 3.24337 3.25918 3.26348 3.26893 3.27556 3.27980 3.29293 3.30572 3.31494 3.32190 3.33243 3.33497 3.34070 3.34959 3.36056 3.36882 3.37458 3.38313 3.39212 3.39914 3.40447 3.41675 3.42066 3.43105 3.43797 3.45279 3.46040 3.46935 3.47992 3.49013 3.50025 3.50277 3.51852 3.52272 3.52337 3.53812 3.54677 3.55609 3.56326 3.57030 3.57662 3.58169 3.60301 3.60619 3.62307 3.62580 3.63296 3.64400 3.64687 3.64958 3.65628 3.68274 3.68842 3.69950 3.70344 3.71495 3.72599 3.73662 3.74225 3.75344 3.78185 3.78946 3.79918 3.80658 3.82441 3.83017 3.83921 3.86647 3.87069 3.87744 3.89375 3.91310 3.94200 3.96082 3.97829 3.98003 3.99574 4.01836 4.04814 4.06932 4.08254 4.09033 4.10121 4.10690 4.12800 4.14329 4.17037 4.17770 4.18534 4.19132 4.21011 4.22290 4.22939 4.24729 4.26152 4.27761 4.28544 4.29723 4.31440 4.32571 4.33022 4.33286 4.33579 4.34338 4.34775 4.35307 4.35656 4.38442 4.38568 4.39286 4.39935 4.41642 4.42687 4.44537 4.45523 4.46192 4.47472 4.48062 4.48431 4.49110 4.52310 4.52616 4.54031 4.56545 4.57307 4.58411 4.60177 4.63072 4.63536 4.64017 4.64970 4.65945 4.67462 4.67968 4.69192 4.69526 4.69652 4.70257 4.70536 4.70972 4.72785 4.72953 4.73348 4.74254 4.74708 4.75353 4.75597 4.76412 4.76528 4.78177 4.78997 4.80946 4.81082 4.81650 4.82528 4.83305 4.83674 4.85184 4.85926 4.87915 4.89793 4.90060 4.90852 4.91624 4.92209 4.94198 4.94497 4.96651 4.97979 4.99735 5.00737 5.02596 5.03891 5.04354 5.08232 5.14391 5.15805 5.16404 5.16524 5.17943 5.18540 5.19786 5.20682 5.22470 5.22849 5.25029 5.26419 5.29529 5.30459 5.32126 5.33413 5.39739 5.42512 5.43887 5.44651 5.50017 5.53891 5.60383 5.62731 5.64527 5.66812 5.70072 5.70813 5.76500 5.78533 5.83033 5.85784 5.87356 5.90238 5.91650 5.94780 5.95832 6.00391 6.03103 6.10360 6.11683 6.19431 6.30117 6.34193 6.38862 6.44576 6.46576 6.48472 6.51923 6.52550 6.52836 6.53809 6.55357 6.56094 6.56752 6.58221 6.58697 6.59050 6.59332 6.60010 6.60388 6.60775 6.61320 6.61633 6.61923 6.62499 6.62799 6.64557 6.64834 6.65885 6.67841 6.70193 6.71234 6.72553 6.73460 6.73871 6.74814 6.76258 6.76598 6.77925 6.79011 6.80843 6.83222 6.83741 6.84223 6.85229 6.85710 6.88539 6.89802 6.90342 6.92750 6.93307 6.96459 7.02644 7.05140 7.05183 7.08022 7.11852 7.13080 7.14070 7.17102 7.17649 7.19463 7.22137 7.25507 7.26233 7.28144 7.28321 7.29326 7.30195 7.30641 7.30916 7.32466 7.32716 7.33642 7.34630 7.34882 7.35286 7.37445 7.38320 7.39726 7.41413 7.42666 7.44344 7.44841 7.45248 7.46823 7.47611 7.47921 7.50259 7.50950 7.52769 7.53566 7.55121 7.56597 7.59830 7.61406 7.63961 7.64696 7.65453 7.66335 7.67190 7.69151 7.70797 7.71326 7.73228 7.77169 7.77886 7.84662 7.86110 7.88780 7.91110 7.91303 7.93458 7.95592 7.96096 7.96285 7.98064 7.98913 8.00798 8.05922 8.09035 8.10502 8.11393 8.12894 8.14133 8.16519 8.19159 8.28206 8.29299 8.33272 8.33384 8.34396 8.39207 8.41844 8.45436 8.48401 8.49104 8.62640 8.70412 8.80009 9.01310 9.01865 9.09063 9.11526 9.12889 9.17090 9.39340 10.11358 10.41322 10.45235 10.54359 10.66910 10.72712 10.88141 11.19008 11.19957 11.37086 11.51816 14.43548 14.47553 14.67843 14.84081 15.11154 19.28167 19.28990 19.30383 19.32115 19.33149 19.33845 19.33985 19.34612 19.34965 19.36063 19.36476 19.36863 19.39090 19.39616 19.40507 19.42037 19.42724 19.43151 19.44063 19.45411 19.45746 19.47502 19.48078 19.49848 19.61772 19.64866 19.84286 19.85667 19.86325 19.87792 23.99518 24.23878 24.40052 24.43294 24.44772 24.54220 24.92938 24.95222 24.97426 25.17126 25.17328 25.35784 25.38135 25.39787 25.67082 25.78081 26.24208 27.15665 28.42044 36.16985 36.34039 50.45390 66.96008 67.00570 67.02743 67.04319 67.06677 67.07537 216.13979 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 Cl F F F F F F O 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 -0.830837 -0.407991 -0.388171 -0.537190 -0.480487 -0.457884 -0.525373 -0.869572 -0.508942 -0.978052 -0.109778 -0.106012 0.145458 0.244797 0.643162 0.519254 1.356106 0.051489 -0.302064 -0.322751 -0.499396 -0.114356 1.377253 -0.288905 -0.200449 1.689597 0.184622 0.161137 0.177978 0.154505 0.241999 0.170883 0.157400 0.155720 0.178486 0.159379 0.158986 -0.00000 1.2587 -2.3424 -3.0614 4.0550 -151.5296 -154.0113 -152.2003 -27.1128 -8.7680 -6.1150 1.0508 -1.4309 0.3801 -27.1128 -8.7680 -6.1150 71.5886 -52.1966 7.7135 -7.5124 -84.1033 -14.5015 -26.6189 -7.4632 -4.2371 -10.7896 -7910.6203 -2827.8907 -1256.2941 -406.5146 -227.3306 -77.2151 -70.0989 33.6130 20.4984 -1906.0966 -1582.7269 -689.9547 -40.6338 27.5153 72.1770 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 APULGAR 2022-01-13T00:00:00.000 0 Single Point fluopyram CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.937797 RMSD=3.098e-09 Dipole=0.3582159,1.1412345,1.0556757 Quadrupole=-0.87117,-1.5672786,2.4384486,21.3699439,2.4904285,-1.7180278 PG=C01 [X(C16H11Cl1F6N2O1)] 0 -1.5879540615 -2.912266772 -1.6555860425 0 1.2595000452 -0.4999716963 -1.2038818072 0 0.4405382093 1.1946542582 -0.1139447074 0 1.291731727 1.479604011 -2.0887110521 0 -3.8826285992 1.9184625738 -1.5194399644 0 -5.2547454161 1.0750755072 -0.063364453 0 -3.8116062342 2.5793420845 0.5529244803 0 3.2840483578 -2.1832598651 0.812137851 0 1.60545045 -0.9960175939 1.7875304248 0 -1.4108938611 -0.571536192 1.5772904712 0 -0.1511884926 -2.6052292563 1.0943001215 0 0.8101218107 -2.1531239546 2.1953822349 0 -1.1723322057 -1.5633671949 0.7108039493 0 3.3756894946 0.1916651935 0.6328416006 0 2.7387014577 -1.106245419 1.0707726141 0 2.811585404 1.0744466658 -0.302511878 0 -1.8607733839 -1.6036119157 -0.5146721682 0 -2.9805055605 0.4108993002 0.0703035547 0 -2.7673369319 -0.6130309723 -0.849360789 0 4.6298144649 0.4889547064 1.1710600922 0 3.4903307745 2.2404165706 -0.6651482319 0 -2.2882054024 0.386128685 1.2749802324 0 1.4666784362 0.810114995 -0.9271433073 0 5.3002420662 1.6552393611 0.8143505214 0 4.7289075447 2.5337205244 -0.1035556525 0 -3.9714228565 1.4937236147 -0.2353325373 0 0.4258720932 -2.8940791416 0.21330032 0 -0.6775129189 -3.5091856263 1.4249541319 0 0.2720252504 -1.882697296 3.1025166965 0 1.4912490133 -2.9703574955 2.4315736237 0 1.1999071728 -0.0798341549 1.920724228 0 -3.2881517874 -0.6333939033 -1.7985804544 0 5.0750149722 -0.2023816112 1.8771113378 0 3.0541640091 2.9129144589 -1.392437552 0 -2.43268466 1.1646979713 2.0152146466 0 6.2682961579 1.8739210118 1.2503856612 0 5.2470922127 3.4412164818 -0.3903278777