Gaussian 16 GINC-GALAPAGAR APULGAR Optimization tetflupyrolimet CONF10 octanol EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 98 98 690 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C19H16F4N2O2)] C1[X(C19H16F4N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 364.20911279999973 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0297,.2666,2.9948;-2.8495,-1.5231,3.1013;-1.8921,.381,2.8092;3.8598,2.2363,.7666;2.0583,1.4759,-2.9007;1.4262,-1.5157,-.8876;.0402,.9307,-3.8396;1.9632,.4531,.1153;-.9053,-.3456,-2.1295;.2668,.4618,-1.584;-1.2399,.4007,-3.4278;.9308,1.0183,-2.8424;-2.0825,-.5307,-1.21;1.2678,-.3179,-.7542;.217,1.5032,-5.148;-1.9849,-.3311,.1626;-3.3059,-.945,-1.7335;-3.0864,-.5269,.9871;-4.4033,-1.1433,-.9116;-4.302,-.9359,.4548;3.0161,.0539,.9457;-2.9616,-.3453,2.4681;3.9824,1,1.2812;3.1464,-1.2204,1.4942;5.0406,.7235,2.1166;4.2146,-1.5176,2.3289;5.1611,-.555,2.6431;-.5305,-1.3358,-2.4083;-.0957,1.3323,-1.0218;-1.6455,-.2569,-4.1974;-1.9611,1.2079,-3.2584;-.0155,.7669,-5.9181;1.2467,1.8255,-5.2791;-.4381,2.3655,-5.2886;-3.409,-1.1178,-2.7981;1.7851,1.4463,.0717;-5.3455,-1.4604,-1.3386;-5.1666,-1.0944,1.0863;2.4114,-1.9814,1.2849;5.7609,1.4983,2.3456;4.2965,-2.5137,2.743;5.9885,-.7899,3.2988;-1.0458,-.0146,.5962; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5082855/Gau-35421.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5082855/" chk=/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/oct #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 tetflupyrolimet CONF10 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 26 26 27 22 22 22 23 12 14 11 12 15 14 21 36 10 11 13 28 12 14 29 30 31 16 17 32 33 34 18 43 19 35 20 22 20 37 38 23 24 25 26 39 27 40 27 41 42 1.3389 1.3419 1.3371 1.3448 1.2182 1.2155 1.4454 1.3399 1.4391 1.3544 1.3991 1.0099 1.5242 1.5344 1.5052 1.0949 1.5277 1.5161 1.0978 1.0905 1.0956 1.3904 1.3937 1.0905 1.0869 1.092 1.3899 1.0817 1.3853 1.0834 1.3886 1.4973 1.3858 1.082 1.0823 1.3933 1.3934 1.3763 1.3879 1.0786 1.3879 1.0824 1.386 1.0818 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 12 14 14 21 10 10 10 11 11 13 9 9 9 12 12 14 7 7 7 9 9 30 5 5 7 9 9 16 6 6 8 7 7 7 32 32 33 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 8 8 23 1 1 1 2 2 3 4 4 21 21 21 26 23 23 27 24 24 27 25 25 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 15 21 36 36 11 13 28 13 28 28 12 14 29 14 29 29 9 30 31 30 31 31 7 10 10 16 17 17 8 10 10 32 33 34 33 34 34 18 43 43 19 35 35 20 22 22 20 37 37 19 38 38 23 24 24 2 3 18 3 18 18 21 25 25 26 39 39 27 40 40 27 41 41 26 42 42 113.6165 120.9132 124.6787 127.2286 116.2032 116.0404 102.2891 116.6127 107.876 113.9645 107.3993 108.1847 103.4397 115.5421 110.4451 110.56 106.0524 110.214 103.0783 110.4512 110.9079 112.6391 111.7849 107.9713 127.1642 125.3486 107.4752 122.037 119.5762 118.3694 124.3713 122.1905 113.4305 110.3193 110.1238 110.9478 108.4849 108.3177 108.5791 120.6483 119.9148 119.4359 120.9989 120.0051 118.9959 120.5221 120.2402 119.2028 120.3762 119.8426 119.7811 119.0819 121.2455 119.6726 118.1001 124.4031 117.4708 106.3892 106.8295 112.2062 106.834 111.5441 112.6403 117.9649 119.1431 122.8906 120.3055 120.3427 119.3468 118.8153 119.7603 121.4237 120.8742 119.0552 120.068 119.6383 119.7612 120.5996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 15 15 15 11 11 15 15 11 11 11 12 12 12 21 21 36 36 14 14 36 36 11 11 11 13 13 13 28 28 28 10 10 10 13 13 13 28 28 28 10 10 11 11 28 28 9 9 14 14 29 29 9 9 12 12 29 29 9 9 17 17 9 9 16 16 13 13 43 43 13 13 35 35 16 16 22 22 16 16 16 20 20 20 17 17 37 37 8 8 24 24 8 8 23 23 4 4 21 21 21 21 39 39 23 23 40 40 24 24 41 41 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 30 31 9 30 31 5 10 5 10 32 33 34 32 33 34 6 10 6 10 23 24 23 24 12 14 29 12 14 29 12 14 29 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 5 7 5 7 5 7 6 8 6 8 6 8 18 43 18 43 19 35 19 35 20 22 20 22 20 37 20 37 19 38 19 38 1 2 3 1 2 3 18 38 18 38 4 25 4 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 42 -20.948 -141.5045 98.8278 168.7811 48.2245 -71.4431 -176.86 1.9259 -7.0145 171.7714 -59.0656 -178.7854 60.9751 131.787 12.0673 -108.1723 3.9074 -175.1036 175.1867 -3.8242 150.6657 -31.2395 -20.6259 157.4689 -29.2982 -150.2544 83.8119 -154.3348 84.709 -41.2246 83.7699 -37.1863 -163.12 30.3294 149.3778 -88.8399 157.0945 -83.8571 37.9252 -83.0915 35.9568 157.7392 -17.9675 163.5744 -136.8641 44.6779 103.7658 -74.6923 -163.1073 18.0789 -38.8367 142.3495 80.6307 -98.1831 25.2279 -155.7367 -91.7959 87.2394 151.2795 -29.6852 -179.1666 1.1994 -0.6907 179.6754 179.0618 -0.8959 0.5473 -179.4104 0.5079 178.3442 -179.8564 -2.02 -0.2151 179.6953 179.743 -0.3465 -0.1604 179.8465 -178.019 1.9879 139.7967 -100.94 19.1933 -42.3385 76.9247 -162.9419 0.0153 -179.9916 -179.8952 0.0979 -1.2101 178.353 -179.4384 0.1247 -178.7931 0.3883 -0.6873 178.4941 -179.9517 -0.2607 0.4901 -179.8189 0.6436 -179.9497 -178.5459 0.8608 -0.5412 179.8098 179.7732 0.1241 -0.0129 179.6331 -179.4136 0.2325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 717 A 690 A 1100 717 2490.1691472546 43 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= 690 RedAO= T EigKep= 1.03D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 7.13D-07 NBFU= 687 Berny optimization. local minimum Step number 54 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00125 0.00199 0.00355 0.00585 0.00874 0.01056 0.01198 0.01554 0.01642 0.01803 0.01882 0.02094 0.02159 0.02208 0.02221 0.02241 0.02257 0.02264 0.02281 0.02284 0.02288 0.02309 0.02322 0.02342 0.02447 0.02534 0.02912 0.03008 0.03653 0.04048 0.04227 0.05010 0.05183 0.05420 0.05770 0.05953 0.07139 0.07646 0.07755 0.08518 0.09304 0.10932 0.12741 0.14246 0.14949 0.15386 0.15676 0.15789 0.15939 0.15989 0.16002 0.16011 0.16022 0.16033 0.16186 0.16383 0.16954 0.20830 0.21452 0.21917 0.22032 0.22441 0.22933 0.23032 0.23469 0.23734 0.24002 0.24709 0.25035 0.25073 0.25178 0.25539 0.25870 0.26941 0.28032 0.29281 0.30296 0.30613 0.32173 0.33623 0.33908 0.34233 0.34365 0.34575 0.34649 0.34751 0.34810 0.35176 0.35694 0.35705 0.35754 0.35784 0.35820 0.35839 0.35935 0.36601 0.37145 0.38971 0.40390 0.41627 0.42748 0.43368 0.43469 0.44411 0.46543 0.46944 0.47082 0.47783 0.47819 0.48072 0.48742 0.49376 0.50226 0.52029 0.53144 0.54408 0.55662 0.56444 0.57896 0.62820 0.91059 0.96893 -5.35483987e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.55779 2.57695 2.56792 2.58256 2.33564 2.31784 2.75923 2.53656 2.74397 2.57273 2.65288 1.92736 2.90242 2.92235 2.86294 2.06788 2.89638 2.89174 2.07540 2.06140 2.07172 2.63362 2.65141 2.06419 2.05799 2.06941 2.64098 2.04428 2.62826 2.05006 2.63031 2.83454 2.63398 2.04836 2.04557 2.64673 2.64940 2.60634 2.63534 2.03828 2.63693 2.04739 2.63249 2.04840 2.04744 1.97994 2.11511 2.16425 2.23915 2.00203 2.03198 1.79518 2.05937 1.87004 1.97321 1.87814 1.87860 1.81898 1.99000 1.94393 2.02270 1.82293 1.85979 1.80768 1.92659 1.91946 1.96753 1.94802 1.89360 2.20695 2.18546 1.89015 2.14841 2.07075 2.06395 2.17759 2.10989 1.99487 1.91451 1.90650 1.92805 1.90796 1.90100 1.90569 2.10013 2.11013 2.07287 2.11631 2.08613 2.08074 2.11481 2.06637 2.10118 2.09938 2.09350 2.09030 2.07173 2.10618 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0.00007 0.00001 0.00011 0.00005 -0.00001 -0.00005 -0.00005 -0.00009 -0.00007 -0.00007 -0.00002 -0.00001 0.00002 0.00002 0.00006 0.00007 -0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00002 0.00003 0.00006 -0.00002 0.00003 0.00001 0.00007 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00004 -0.00000 0.00008 -0.00004 -0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00006 0.00004 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00002 -0.00002 -0.00000 0.00004 -0.00001 -0.00004 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-0.00005 0.00001 0.00016 0.00008 0.00014 0.00007 -0.00007 -0.00009 -0.00006 -0.00008 -0.00010 -0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00000 -0.00005 -0.00002 0.00004 0.00001 0.00004 0.00001 2.55778 2.57696 2.56794 2.58253 2.33560 2.31783 2.75921 2.53658 2.74395 2.57276 2.65290 1.92738 2.90248 2.92233 2.86297 2.06790 2.89645 2.89175 2.07538 2.06140 2.07172 2.63361 2.65143 2.06419 2.05800 2.06942 2.64099 2.04426 2.62826 2.05005 2.63029 2.83452 2.63398 2.04836 2.04558 2.64674 2.64939 2.60634 2.63534 2.03828 2.63692 2.04739 2.63250 2.04840 2.04744 1.97995 2.11514 2.16423 2.23912 2.00200 2.03202 1.79518 2.05935 1.87004 1.97317 1.87818 1.87863 1.81897 1.99002 1.94392 2.02267 1.82295 1.85981 1.80771 1.92655 1.91946 1.96761 1.94798 1.89358 2.20693 2.18549 1.89014 2.14838 2.07079 2.06394 2.17761 2.10984 1.99491 1.91450 1.90651 1.92808 1.90795 1.90099 1.90567 2.10010 2.11011 2.07291 2.11633 2.08611 2.08074 2.11485 2.06636 2.10114 2.09937 2.09352 2.09030 2.07172 2.10616 2.10531 2.04956 2.19038 2.04299 1.85354 1.86137 1.97284 1.84635 1.95835 1.96237 2.05369 2.07431 2.15519 2.09846 2.08408 2.10065 2.07020 2.08053 2.13245 2.11412 2.07468 2.09438 2.08540 2.09105 2.10673 -0.35837 -2.46884 1.72557 3.00730 0.89683 -1.19195 -3.02300 0.08203 -0.11277 2.99227 -1.00199 -3.09293 1.09378 2.38807 0.29713 -1.79935 -0.00638 3.09155 2.97635 -0.20890 2.97786 -0.18873 -0.00256 3.11404 -0.42624 -2.64816 1.52959 -2.61110 1.45016 -0.65527 1.55082 -0.67109 -2.77653 0.46951 2.55201 -1.59475 2.70947 -1.49121 0.64521 -1.50159 0.58092 2.71733 -0.11312 3.04229 -2.20759 0.94781 2.00373 -1.12405 -2.94544 0.23215 -0.74389 2.43370 1.29613 -1.80947 -0.31431 2.86907 -2.42638 0.75701 1.83748 -1.26232 -3.14013 -0.00968 -0.01229 3.11815 3.13811 0.00067 0.00965 -3.12779 0.00960 3.10753 -3.12108 -0.02315 -0.00404 3.14026 3.13341 -0.00547 -0.00372 3.13726 -3.10078 0.04020 2.84836 -1.33925 0.73960 -0.33654 1.75903 -2.44530 0.00095 -3.14003 3.13984 -0.00114 -0.01563 3.12187 -3.13438 0.00312 -3.12049 0.02033 -0.00380 3.13701 3.13758 -0.00405 0.00013 -3.14151 0.00136 -3.14101 -3.13944 0.00138 -0.00271 3.14036 3.13892 -0.00119 0.00200 -3.14109 -3.13881 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.001270 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.611507e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 26 26 27 22 22 22 23 12 14 11 12 15 14 21 36 10 11 13 28 12 14 29 30 31 16 17 32 33 34 18 43 19 35 20 22 20 37 38 23 24 25 26 39 27 40 27 41 42 1.3535 1.3637 1.3589 1.3666 1.236 1.2265 1.4601 1.3423 1.452 1.3614 1.4038 1.0199 1.5359 1.5464 1.515 1.0943 1.5327 1.5302 1.0983 1.0908 1.0963 1.3937 1.4031 1.0923 1.089 1.0951 1.3975 1.0818 1.3908 1.0848 1.3919 1.5 1.3938 1.0839 1.0825 1.4006 1.402 1.3792 1.3946 1.0786 1.3954 1.0834 1.3931 1.084 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 12 14 14 21 10 10 10 11 11 13 9 9 9 12 12 14 7 7 7 9 9 30 5 5 7 9 9 16 6 6 8 7 7 7 32 32 33 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 8 8 23 1 1 1 2 2 3 4 4 21 21 21 26 23 23 27 24 24 27 25 25 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 15 21 36 36 11 13 28 13 28 28 12 14 29 14 29 29 9 30 31 30 31 31 7 10 10 16 17 17 8 10 10 32 33 34 33 34 34 18 43 43 19 35 35 20 22 22 20 37 37 19 38 38 23 24 24 2 3 18 3 18 18 21 25 25 26 39 39 27 40 40 27 41 41 26 42 42 113.442 121.1868 124.0026 128.294 114.7077 116.4237 102.856 117.9932 107.1454 113.0564 107.6097 107.6361 104.22 114.0186 111.379 115.8923 104.4461 106.5583 103.5724 110.3857 109.9769 112.7313 111.6133 108.4955 126.4489 125.2175 108.2978 123.0947 118.6451 118.2556 124.7669 120.8879 114.2975 109.6936 109.2342 110.4689 109.3179 108.9192 109.1878 120.3288 120.9014 118.7668 121.2554 119.5266 119.2176 121.1696 118.3941 120.3886 120.2857 119.949 119.7651 118.7015 120.6754 120.623 117.4303 125.501 117.0541 106.1991 106.647 113.0397 105.785 112.2039 112.4375 117.6665 118.8488 123.4843 120.2326 119.4089 120.3585 118.6131 119.2057 122.1812 121.1309 118.8699 119.9992 119.4846 119.809 120.7064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 12 15 15 15 11 11 15 15 11 11 11 12 12 12 21 21 36 36 14 14 36 36 11 11 11 13 13 13 28 28 28 10 10 10 13 13 13 28 28 28 10 10 11 11 28 28 9 9 14 14 29 29 9 9 12 12 29 29 9 9 17 17 9 9 16 16 13 13 43 43 13 13 35 35 16 16 22 22 16 16 16 20 20 20 17 17 37 37 8 8 24 24 8 8 23 23 4 4 21 21 21 21 39 39 23 23 40 40 24 24 41 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 30 31 9 30 31 5 10 5 10 32 33 34 32 33 34 6 10 6 10 23 24 23 24 12 14 29 12 14 29 12 14 29 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 5 7 5 7 5 7 6 8 6 8 6 8 18 43 18 43 19 35 19 35 20 22 20 22 20 37 20 37 19 38 19 38 1 2 3 1 2 3 18 38 18 38 4 25 4 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 -20.5349 -141.4511 98.8673 172.3098 51.3936 -68.288 -173.2031 4.7014 -6.4653 171.4393 -57.4453 -177.2481 62.6333 136.7972 16.9944 -103.1241 -0.3763 177.121 170.5315 -11.9712 170.6217 -10.8113 -0.1538 178.4133 -24.4235 -151.7324 87.6364 -149.6104 83.0807 -37.5505 88.8519 -38.457 -159.0882 26.9028 146.2213 -91.3708 155.246 -85.4355 36.9724 -86.032 33.2865 155.6944 -6.4674 174.3253 -126.4746 54.3181 114.8186 -64.3886 -168.7616 13.3015 -42.6216 139.4416 74.2623 -103.6746 -17.9898 164.4059 -139.0037 43.3919 105.2984 -72.306 -179.9199 -0.5569 -0.7097 178.6533 179.7978 0.0347 0.5518 -179.2113 0.5599 178.0578 -178.8166 -1.3187 -0.2283 179.9249 179.5356 -0.3112 -0.2209 179.7481 -177.6692 2.2997 163.1837 -76.748 42.3582 -19.2982 100.7701 -140.1236 0.0554 -179.9135 179.9025 -0.0665 -0.9045 178.8652 -179.5946 0.1751 -178.7864 1.17 -0.2145 179.7419 179.7758 -0.2273 0.0086 -179.9944 0.0779 -179.9666 -179.8781 0.0773 -0.1536 179.9299 179.8495 -0.067 0.1121 -179.9722 -179.8429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0462325683 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0297,.2666,2.9948;-2.8495,-1.5231,3.1013;-1.8921,.381,2.8092;3.8599,2.2363,.7666;2.0583,1.4759,-2.9007;1.4262,-1.5157,-.8876;.0402,.9307,-3.8396;1.9632,.4532,.1153;-.9053,-.3455,-2.1295;.2668,.4618,-1.584;-1.2399,.4007,-3.4278;.9308,1.0183,-2.8424;-2.0825,-.5307,-1.21;1.2678,-.3179,-.7542;.217,1.5032,-5.148;-1.9849,-.3311,.1625;-3.3059,-.9451,-1.7335;-3.0864,-.5269,.9871;-4.4033,-1.1433,-.9116;-4.302,-.936,.4548;3.0161,.0539,.9457;-2.9616,-.3453,2.4681;3.9824,1,1.2812;3.1464,-1.2203,1.4942;5.0406,.7235,2.1166;4.2146,-1.5176,2.3289;5.1611,-.555,2.6431;-.5305,-1.3358,-2.4084;-.0957,1.3323,-1.0218;-1.6455,-.2569,-4.1973;-1.9611,1.2079,-3.2585;-.0155,.7669,-5.918;1.2467,1.8255,-5.2791;-.4381,2.3655,-5.2886;-3.409,-1.1178,-2.7981;1.7851,1.4463,.0717;-5.3455,-1.4604,-1.3386;-5.1666,-1.0944,1.0863;2.4114,-1.9814,1.2849;5.7609,1.4983,2.3456;4.2965,-2.5137,2.743;5.9885,-.7899,3.2988;-1.0458,-.0146,.5962; 0.000000 2.146468 0.000000 2.148750 2.151185 0.000000 8.431487 8.037347 6.379574 0.000000 8.560537 8.312898 7.029044 4.156091 0.000000 6.929375 5.847472 5.317425 4.768294 3.660797 0.000000 7.982062 7.908675 6.945669 6.124622 2.291563 4.076687 0.000000 6.651440 5.998662 4.703803 2.683449 3.186134 2.273910 4.423475 0.000000 6.032803 5.703326 5.088489 6.144922 3.563031 2.889157 2.333892 3.729037 0.000000 6.282015 5.966886 4.895725 4.645877 2.443621 2.395751 2.314854 2.401200 1.524221 0.000000 7.003562 6.994337 6.271028 6.853407 3.508784 4.151220 1.445360 4.776620 1.534380 2.381836 0.000000 7.696999 7.488426 6.349422 4.804925 1.218180 3.238433 1.339874 3.183260 2.395744 1.527718 2.331520 0.000000 4.701808 4.490038 4.125716 6.846513 4.902145 3.658557 3.681880 4.369496 1.505199 2.577660 2.548741 3.760868 0.000000 6.516166 5.767997 4.813689 3.944053 2.906859 1.215548 3.547553 1.354356 2.571874 1.516089 3.735317 2.501852 3.387867 0.000000 9.266506 9.306588 8.308105 6.984948 2.905339 5.359649 1.439077 5.643922 3.713296 3.713279 2.509412 2.461783 4.993223 4.870854 0.000000 3.544022 3.287076 2.742392 6.412266 5.384766 3.760495 4.659380 4.025526 2.533598 2.957925 3.739088 4.399026 1.390385 3.379431 6.034436 0.000000 4.934442 4.890629 4.939035 8.229171 5.999779 4.840800 4.376074 5.756455 2.505776 3.842621 2.991632 4.799349 1.393706 4.719200 5.482990 2.391042 0.000000 2.355867 2.349101 2.360303 7.478973 6.752382 4.985561 5.932747 5.217262 3.808354 4.339676 4.874578 5.761157 2.415595 4.694186 7.257666 1.389868 2.761327 0.000000 4.169793 4.320004 4.740751 9.083934 7.250419 5.841399 5.711304 6.643504 3.788876 4.983827 4.326911 6.070665 2.418751 5.733018 6.804265 2.768092 1.385342 2.391506 0.000000 2.823399 3.075479 3.617392 8.762199 7.584822 5.911851 6.385976 6.426352 4.308676 5.194676 5.122262 6.486341 2.803893 5.732921 7.600144 2.412535 2.404404 1.388608 1.385787 0.000000 7.340793 6.445005 5.260191 2.346707 4.211236 2.890063 5.702933 1.399092 4.999377 3.758265 6.112343 4.430349 5.566364 2.466681 6.860611 5.076521 6.938535 6.130226 7.741456 7.401004 0.000000 1.338935 1.341887 1.337064 7.489432 7.572318 5.646508 7.101109 5.516060 5.036504 5.243463 6.187262 6.723926 3.786229 5.317133 8.457265 2.503969 4.258190 1.497318 3.760076 2.489795 6.181363 0.000000 8.226054 7.506845 6.101395 1.344761 4.627873 4.191247 6.462803 2.394834 6.110063 4.722786 7.057299 5.129937 6.732894 3.639880 7.467615 6.215401 8.123446 7.237818 8.928705 8.547602 1.393335 7.171946 0.000000 7.480624 6.214914 5.447938 3.603719 5.269616 2.952891 6.536383 2.470184 5.505715 4.538429 6.789184 5.359680 5.927052 3.065784 7.753514 5.375332 7.219832 6.291760 7.924147 7.525948 1.393357 6.246727 2.382007 0.000000 9.124214 8.262601 6.975616 2.346309 5.885054 5.206134 7.779646 3.680833 7.384203 6.045868 8.383843 6.447382 7.961052 4.853914 8.754919 7.368052 9.341933 8.299906 10.091729 9.633271 2.432739 8.080900 1.376284 2.784623 0.000000 8.461433 7.106186 6.413033 4.081480 6.399990 4.256964 7.840279 3.721914 6.889482 5.900392 8.159101 6.629968 7.290529 4.430453 9.000532 6.673433 8.566745 7.489128 9.214651 8.739745 2.412319 7.272626 2.736737 1.387876 2.397932 0.000000 9.234137 8.081813 7.116903 3.606355 6.669757 5.228616 8.393763 4.199064 7.721558 6.546476 8.873600 7.103565 8.204649 5.172581 9.454104 7.567541 9.539182 8.412140 10.220528 9.720237 2.802284 8.127208 2.379483 2.412773 1.387945 1.386017 0.000000 6.633699 5.980749 5.659036 6.489636 3.853528 2.484646 2.740615 3.973414 1.094927 2.132295 2.134934 2.804574 2.119708 2.646907 4.015478 3.119969 2.882849 4.326241 4.156431 4.752030 5.075348 5.538168 6.279708 5.363101 7.466825 6.707533 7.649880 0.000000 5.722324 5.721593 4.336906 4.434224 2.861922 3.231881 2.849455 2.511040 2.167364 1.097818 2.822298 2.113445 2.730077 2.157293 4.141501 2.781794 3.999726 4.054250 4.969491 5.001802 3.897297 4.817375 4.695255 4.832989 6.049994 6.158610 6.680375 3.038120 0.000000 7.595077 7.504909 7.039885 7.820802 4.289665 4.687601 2.092777 5.667967 2.198104 3.317024 1.090501 3.177922 3.031567 4.510628 2.733187 4.373712 3.049759 5.387779 4.380354 5.400091 6.948199 6.794748 7.954036 7.502255 9.248281 8.861268 9.654490 2.368060 3.874399 0.000000 6.653435 6.978148 6.124165 7.151324 4.044098 4.950958 2.102279 5.229916 2.191432 2.885076 1.095584 2.927775 2.689557 4.361729 2.898534 3.751309 2.961298 4.722421 4.123165 4.885143 6.616543 6.017254 7.481720 7.387170 8.840204 8.762768 9.415979 3.039687 2.915024 1.768261 0.000000 9.787881 9.727523 8.935097 7.865216 3.729251 5.709073 2.085668 6.357293 4.047521 4.353891 2.799074 3.227773 5.303048 5.430329 1.090495 6.485187 5.591758 7.667220 6.925764 7.866850 7.537233 8.957924 8.238107 8.299873 9.493232 9.545950 10.091438 4.123656 4.929404 2.581810 3.324633 0.000000 9.936156 9.910738 8.795396 6.599014 2.537188 5.520891 2.080518 5.612126 4.389126 4.058694 3.411826 2.586285 5.761326 5.006851 1.086894 6.686187 6.401015 7.973417 7.733767 8.443415 6.709471 9.079704 7.155583 7.665691 8.384724 8.824175 9.151465 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3.746247 6.954537 5.942476 8.190714 6.622781 7.488551 4.456012 8.947026 7.128389 8.674532 8.040390 9.434263 9.156253 2.424732 8.023538 2.741546 1.394561 2.408579 0.000000 10.369399 8.426488 8.734860 3.632248 6.562191 5.317820 8.289419 4.221033 7.782582 6.609196 8.872680 7.037118 8.465050 5.225480 9.277791 8.137767 9.710815 9.125574 10.547847 10.290897 2.820753 9.094374 2.385936 2.427785 1.395401 1.393056 0.000000 6.754301 5.871318 5.940584 6.280563 3.966764 2.591118 2.797600 3.861758 1.094277 2.132448 2.147752 2.869440 2.120664 2.629661 4.108169 3.204986 2.799938 4.391476 4.106707 4.767907 4.978190 5.622266 6.130632 5.361478 7.340648 6.707816 7.591318 0.000000 5.964853 5.211183 4.326882 4.866622 2.813490 2.985978 2.891455 2.762301 2.189731 1.098253 2.896842 2.096471 2.770297 2.122665 4.181292 2.744094 4.112331 4.061014 5.087140 5.078351 4.081435 4.742414 4.996338 4.874554 6.312309 6.216153 6.839896 3.039645 0.000000 7.673541 7.399307 6.984801 7.534412 4.321421 4.850469 2.105126 5.527362 2.210233 3.330707 1.090849 3.188751 3.048348 4.520487 2.778865 4.363671 3.095868 5.374379 4.411212 5.411146 6.824548 6.759833 7.757393 7.482681 9.070254 8.839361 9.559399 2.373002 3.940817 0.000000 6.721435 6.707435 5.829358 7.282814 4.040270 4.948435 2.104186 5.327984 2.200527 2.933812 1.096306 2.929148 2.679858 4.410142 2.889305 3.637915 3.065661 4.618313 4.187144 4.862086 6.715568 5.853722 7.604920 7.476886 8.965728 8.861769 9.533963 3.044453 3.027781 1.774991 0.000000 9.881191 9.522236 8.825057 7.169825 3.764194 6.245206 2.090598 6.017666 4.099832 4.385561 2.805788 3.251663 5.335932 5.528436 1.092320 6.469247 5.660075 7.640924 6.969691 7.873659 7.261935 8.887483 7.781636 8.247249 9.081541 9.490884 9.872611 4.232871 4.974710 2.605884 3.282309 0.000000 10.074276 9.557062 8.676843 5.811979 2.517388 6.064707 2.082388 5.193049 4.421888 4.066005 3.431097 2.582274 5.782363 5.090181 1.089044 6.648489 6.474961 7.936992 7.791357 8.455298 6.374119 8.981477 6.638278 7.551185 7.924477 8.711954 8.886280 4.702895 4.506975 3.751720 3.840270 1.779390 0.000000 9.309532 9.170034 8.095252 7.018634 3.501414 6.490321 2.102327 5.985894 4.215202 4.228424 2.854542 3.081369 5.263018 5.596620 1.095087 6.152015 5.747204 7.274942 6.937122 7.634810 7.317651 8.376601 7.770980 8.416103 9.122628 9.687170 10.011100 4.763809 4.423106 3.163041 2.779640 1.779906 1.780214 0.000000 6.031541 5.964130 6.006953 8.845565 6.132414 4.867916 4.246563 6.377243 2.691740 4.212494 2.832168 4.899581 2.155403 5.074336 5.208889 3.385591 1.084843 3.848552 2.141086 3.392043 7.537731 5.347567 8.739337 7.800477 9.962214 9.148215 10.146239 2.751703 4.621250 2.499803 2.995516 5.099021 6.164432 5.435778 0.000000 8.191327 6.916809 6.391146 2.250896 1.986871 3.146647 3.786496 1.019912 3.942678 2.473697 4.583320 2.453355 5.003961 2.013578 4.756444 5.058356 6.320519 6.386877 7.423911 7.463874 2.070100 6.869288 2.524552 3.370473 3.903346 4.494179 4.716114 4.168208 2.707539 5.434629 5.125479 5.533485 4.477049 5.359341 6.628870 0.000000 4.801454 5.354908 5.651409 10.625827 8.194364 6.272317 6.474354 8.030950 4.658371 6.002377 5.028610 6.975423 3.413072 6.700175 7.461338 3.868664 2.148153 3.381664 1.083947 2.148920 9.078476 4.655257 10.374108 9.108613 11.520765 10.392404 11.528522 4.853757 6.097968 4.872562 4.832768 7.435117 8.439134 7.499215 2.461513 8.410506 0.000000 2.443826 3.483910 3.887127 10.551668 8.685889 6.302042 7.467805 7.987978 5.418188 6.322992 6.170254 7.587405 3.904202 6.782257 8.641113 3.411548 3.398867 2.155566 2.156769 1.082467 8.873612 2.727535 10.172568 8.751751 11.210384 9.933133 11.100172 5.827552 6.078307 6.418142 5.846846 8.893731 9.503692 8.617346 4.287683 8.465990 2.483379 0.000000 7.469030 5.495073 6.170891 4.509182 5.486775 2.285328 6.385123 2.754472 5.087949 4.327027 6.469173 5.335682 5.454094 2.820979 7.682747 5.123289 6.582351 6.026660 7.304682 7.068548 2.148052 6.181063 3.373549 1.078609 3.879510 2.151431 3.403358 4.828144 4.669505 7.081640 7.123954 8.170048 7.686733 8.387930 7.093824 3.754242 8.249510 7.868638 0.000000 11.439884 9.708380 9.572156 2.579547 6.082876 6.328241 8.173407 4.525758 8.270293 6.902312 9.060345 6.897535 9.182210 5.819094 8.892190 8.961999 10.497004 10.093531 11.473386 11.299877 3.413779 10.140344 2.129394 3.883736 1.083431 3.405976 2.175168 8.213295 7.062359 9.802228 9.667696 9.571719 8.283608 9.566057 10.854809 4.545065 12.478849 12.185882 4.962331 0.000000 9.376629 7.273512 8.083552 5.192078 7.337219 4.731646 8.601580 4.627705 7.521758 6.653497 8.848744 7.463632 7.910000 5.136157 9.790884 7.492166 9.014702 8.270119 9.667017 9.334264 3.398914 8.174600 3.825484 2.139977 3.392819 1.083965 2.150715 7.208873 6.935885 9.447439 9.525267 10.285613 9.620478 10.540781 9.517079 5.456137 10.588341 10.036490 2.463132 4.310383 0.000000 11.220256 9.231959 9.618965 4.510089 7.598308 6.329665 9.357348 5.304151 8.848878 7.691072 9.949482 8.107744 9.504144 6.296302 10.320601 9.143474 10.734176 10.080640 11.538105 11.246552 3.904209 9.976504 3.370115 3.410464 2.150382 2.157757 1.083457 8.629502 7.911241 10.621568 10.616812 10.903076 9.895516 11.062591 11.175293 5.776732 12.510885 12.021763 4.299565 2.511139 2.488291 0.000000 3.956006 3.060234 2.557448 6.308096 4.915178 2.904785 4.632999 3.871624 2.797324 2.649035 4.004941 4.093563 2.158945 2.902187 6.013212 1.081784 3.393050 2.139748 3.866026 3.396741 4.829805 2.657619 6.018797 5.046972 7.139207 6.335353 7.276046 3.474674 2.177659 4.834851 4.003012 6.627211 6.517533 6.206169 4.296738 4.303128 4.949948 4.287372 4.457727 8.045400 6.761850 8.279276 0.000000 C19H16F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8495,-2.7204,-1.0628;2.9934,-3.3046,-.0957;2.9401,-2.2545,-1.9954;-4.7045,.3037,-1.2521;-2.0674,2.6789,-1.0207;-.6344,-.4883,1.381;-.1459,3.6301,-.1817;-2.2867,.0272,-.1245;.9713,1.7431,.6983;-.2149,1.2981,-.17;1.1791,3.2142,.2692;-.9472,2.6025,-.504;2.2433,.9223,.6389;-1.0684,.195,.4595;-.4251,5.0144,-.5193;2.3414,-.2798,-.0594;3.3736,1.3824,1.3313;3.5442,-.9912,-.0741;4.568,.67,1.3172;4.6635,-.5283,.6117;-3.2721,-.9261,.1771;3.5889,-2.3018,-.8024;-4.5257,-.7718,-.4282;-3.1001,-2.0385,1.0128;-5.5752,-1.6464,-.2383;-4.1507,-2.9326,1.217;-5.3857,-2.7455,.6002;.6273,1.7467,1.7371;.1222,.9163,-1.143;1.5179,3.8487,1.0893;1.898,3.2969,-.5544;-.2045,5.6542,.3381;-1.4773,5.1145,-.7821;.1896,5.3332,-1.3677;3.3164,2.3092,1.8922;-2.5556,.7692,-.7705;5.4286,1.0457,1.8586;5.59,-1.0879,.5982;-2.1483,-2.1965,1.4951;-6.5163,-1.4601,-.7418;-3.9936,-3.7849,1.8679;-6.1974,-3.4442,.764;1.4903,-.6851,-.59; 0.2307309 0.1146338 0.0845547 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= 712 712 712 712 712 MxSgAt= 43 MxSgA2= 43. 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= 690 RedAO= T EigKep= 1.08D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 7.05D-07 NBFU= 687 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= 704 699 700 704 704 MxSgAt= 43 MxSgA2= 43. 1 2.18141971e+00 1.30600807e+00 -3.98984354e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013457643 0.007267506 0.006652359 0.001868118 -0.014797786 0.009366335 0.012710737 0.007984531 0.004759750 -0.001512379 0.013533334 -0.005313183 0.016534638 0.007919783 -0.001545633 0.002470033 -0.016261667 -0.002029586 -0.000095692 0.000833693 -0.004141350 -0.000781581 0.004345758 0.002348444 -0.001975904 -0.002412602 0.000864258 -0.000856829 0.001393470 0.002756335 -0.006807625 -0.002677319 -0.002368435 -0.008086262 -0.003427233 0.002445172 0.001028826 -0.000726207 -0.000786314 -0.004987040 0.008650340 -0.000044921 0.001890773 0.002393697 -0.006942041 0.005113194 0.001996265 0.002319848 -0.001043004 -0.001062505 -0.005161629 -0.000118288 0.000393396 -0.001114864 -0.004100863 -0.001443164 -0.001788189 -0.005090507 -0.001139771 0.002788255 0.001093188 -0.000760775 0.001076680 -0.000361222 -0.000298337 -0.015276648 0.001663206 -0.007644740 0.003838989 -0.002927000 -0.005033462 0.000335380 0.004062790 0.003489631 0.001566716 -0.000155783 -0.004555955 0.001558019 0.003827713 -0.000810218 0.002918811 0.001120272 0.000108373 0.000645206 0.000851482 -0.000227462 -0.000639625 -0.000111076 -0.000518259 -0.000809839 -0.000352379 0.001357002 0.000316757 -0.000704170 -0.001816913 -0.000934249 0.001995060 0.000195812 0.001249307 -0.001742631 0.001805552 0.000484187 0.000119640 -0.000005645 -0.000770849 0.000916855 0.001892783 -0.000540200 -0.001325180 -0.000469519 -0.000410077 0.000124817 0.000481243 0.001892678 -0.001416597 0.000523805 -0.001830359 -0.000048821 0.001393323 -0.000615609 0.000047902 -0.001383293 0.000523039 0.001194869 -0.000276372 0.000769162 -0.000575635 -0.000210092 0.001587914 0.016534638 0.004511005 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1393.49654153017 -1393.49663942824 -0.000097898071 -1393.49663789576 0.000001532481 -1393.49664104801 -0.000003152255 -1393.49664109551 -0.000000047503 -1393.49664111680 -0.000000021285 -1393.49664111789 -0.000000001093 -1393.49664111796 -0.000000000072 -1393.49664111823 -0.000000000266 -1393.49664111808 0.000000000151 -1393.49664112 10 1.388234951816e+03 -8.189722223807e+03 2.946745656373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 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) PT262283S Fri May 5 01:43:34 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.109264 -0.077539 -0.146490 -0.188765 -0.465039 -0.346832 -0.002638 0.159547 0.170426 -0.020695 -0.784142 0.059060 0.363301 -0.563909 -0.214157 -0.257972 -0.340998 -0.568996 -0.236599 -0.152415 0.380090 0.985461 -1.014195 0.705747 0.107595 -0.366860 -0.181180 0.242588 0.244129 0.193365 0.192699 0.179190 0.184479 0.177209 0.158675 0.335014 0.165558 0.172075 0.175642 0.169768 0.161740 0.165553 0.189771 -0.00000 -24.72141 -24.71903 -24.71581 -24.70085 -19.11144 -19.10951 -14.36018 -14.35887 -10.43579 -10.29657 -10.28821 -10.26550 -10.23650 -10.21405 -10.20778 -10.20476 -10.20068 -10.20011 -10.19942 -10.19206 -10.19163 -10.18688 -10.18627 -10.18589 -10.18201 -10.18132 -10.17936 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0.14103 0.14255 0.14421 0.14845 0.14996 0.15274 0.15767 0.15872 0.16211 0.16452 0.16816 0.17032 0.17255 0.17582 0.17784 0.18352 0.18444 0.18849 0.19057 0.19174 0.19350 0.19537 0.19598 0.19952 0.20584 0.20615 0.20815 0.21273 0.21334 0.21544 0.21739 0.22171 0.22244 0.22753 0.22867 0.23009 0.23183 0.23483 0.23749 0.23851 0.24078 0.24225 0.24603 0.25021 0.25399 0.25606 0.26024 0.26065 0.26327 0.26710 0.26877 0.27065 0.27276 0.27592 0.27796 0.28255 0.28567 0.28807 0.29064 0.29317 0.29712 0.29886 0.30277 0.30534 0.31302 0.31541 0.31704 0.31974 0.32294 0.32500 0.33183 0.33723 0.33932 0.34248 0.34611 0.34808 0.35183 0.35605 0.35985 0.36225 0.36347 0.37110 0.37404 0.37893 0.38168 0.38361 0.38556 0.38952 0.39274 0.39879 0.40430 0.40586 0.40925 0.41533 0.42345 0.43095 0.43275 0.43581 0.43820 0.44792 0.45310 0.45832 0.46237 0.47149 0.47790 0.48441 0.48568 0.49192 0.50557 0.50838 0.51201 0.52091 0.52347 0.52805 0.52945 0.53773 0.53956 0.54140 0.54367 0.54908 0.55943 0.56221 0.56784 0.56802 0.57398 0.58264 0.58490 0.58898 0.59899 0.60157 0.60808 0.61230 0.62124 0.62214 0.63450 0.63834 0.64408 0.64865 0.65252 0.65935 0.66249 0.66305 0.66957 0.66983 0.67408 0.67690 0.68264 0.68759 0.69710 0.70325 0.71058 0.71625 0.71802 0.72558 0.72696 0.73038 0.73636 0.73664 0.74350 0.75086 0.75285 0.75592 0.76143 0.76852 0.77080 0.77580 0.78261 0.79123 0.79883 0.80080 0.80602 0.81518 0.82484 0.83160 0.83872 0.84138 0.84860 0.84990 0.85586 0.86891 0.87630 0.88495 0.88908 0.90196 0.90621 0.92415 0.93201 0.93402 0.93824 0.94591 0.95188 0.95551 0.96491 0.97720 0.98843 0.99677 1.00185 1.00856 1.01400 1.01910 1.02894 1.04049 1.04503 1.05128 1.06235 1.06999 1.07730 1.09051 1.09144 1.09876 1.10274 1.11517 1.12618 1.13023 1.13279 1.15855 1.16554 1.18569 1.19022 1.19617 1.19820 1.21591 1.22952 1.23696 1.25170 1.25494 1.26986 1.28110 1.29237 1.31403 1.32047 1.33803 1.34400 1.35514 1.37158 1.38293 1.38894 1.39680 1.40201 1.41807 1.42347 1.43259 1.43323 1.43935 1.44206 1.44984 1.45854 1.46872 1.47284 1.47652 1.48509 1.48879 1.49277 1.49489 1.50362 1.51883 1.52170 1.52341 1.52825 1.53387 1.53876 1.54413 1.55301 1.56058 1.56218 1.56779 1.56981 1.57567 1.57852 1.58033 1.58749 1.59526 1.60013 1.61375 1.61909 1.62675 1.64041 1.64586 1.65521 1.65684 1.66254 1.66842 1.68068 1.69209 1.69332 1.70212 1.71197 1.72474 1.72770 1.73565 1.74663 1.74955 1.75163 1.76103 1.76612 1.78004 1.79198 1.79763 1.81185 1.82039 1.83246 1.84760 1.85304 1.85508 1.87898 1.88171 1.88790 1.89913 1.90321 1.90906 1.91990 1.92313 1.93561 1.93895 1.94542 1.95268 1.96025 1.96857 1.97031 1.98814 1.98894 1.99132 1.99848 2.01338 2.02791 2.03857 2.04515 2.04873 2.06077 2.06495 2.07626 2.08406 2.10010 2.10173 2.11120 2.12555 2.13772 2.14239 2.14624 2.16453 2.18210 2.18963 2.19849 2.20868 2.23317 2.23915 2.24641 2.25002 2.27875 2.28999 2.30146 2.32927 2.33803 2.35879 2.38338 2.40287 2.41479 2.41972 2.42421 2.43872 2.45447 2.45777 2.46304 2.47496 2.49665 2.50835 2.53292 2.55109 2.55795 2.57138 2.58064 2.58740 2.59826 2.60929 2.61549 2.64539 2.65784 2.66182 2.67441 2.69408 2.69675 2.70236 2.71021 2.72109 2.73112 2.73761 2.75301 2.75596 2.76932 2.77092 2.78018 2.78376 2.79608 2.79898 2.80405 2.81864 2.82367 2.82795 2.83438 2.84274 2.84863 2.85736 2.86102 2.87542 2.88175 2.89081 2.89295 2.90152 2.90879 2.91633 2.92800 2.94076 2.94309 2.95481 2.96561 2.97948 2.98853 3.01529 3.02308 3.03395 3.04490 3.04726 3.07123 3.08298 3.10784 3.13547 3.15082 3.17070 3.18010 3.20442 3.22495 3.28040 3.31064 3.34141 3.34740 3.35651 3.36288 3.36941 3.39789 3.40966 3.44090 3.49610 3.50205 3.51857 3.52392 3.52746 3.54732 3.57427 3.60309 3.61082 3.65376 3.67978 3.71207 3.73407 3.73812 3.74522 3.74962 3.76115 3.76522 3.77356 3.77756 3.78443 3.78714 3.79810 3.81683 3.85693 3.88732 3.90679 3.91851 3.92426 3.94270 3.96101 3.96289 3.97871 4.00149 4.02832 4.04276 4.05137 4.07682 4.10222 4.10465 4.11044 4.15400 4.16287 4.16378 4.18302 4.20769 4.26171 4.30729 4.50022 4.70349 4.80344 4.84225 4.85194 4.90116 4.90300 4.91060 4.92418 4.98159 5.07785 5.11304 5.13581 5.29826 5.33633 5.79497 5.81853 6.32104 6.33081 6.35197 6.36893 6.37968 6.38457 6.44095 6.47360 6.48155 6.71201 6.74099 6.74871 23.50219 23.56861 23.63893 23.84503 23.85276 23.89199 23.89861 23.90993 23.92499 23.94763 23.95309 23.95835 23.96352 24.04751 24.07041 24.08988 24.09355 24.18115 24.18839 35.56023 35.65195 50.02332 50.03603 66.74894 66.76987 66.80785 66.81934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.150899 -0.091056 -0.115064 -0.195038 -0.477853 -0.372407 0.001880 -0.019859 0.443988 -0.001719 -0.874945 0.117437 0.706493 -0.405000 -0.197908 -0.504032 -0.374922 -0.328912 -0.210150 -0.544317 0.833890 0.846946 -1.063515 0.508485 0.104298 -0.528850 -0.214373 0.228550 0.262300 0.193318 0.188819 0.176399 0.183676 0.179275 0.157138 0.337070 0.166876 0.171512 0.182765 0.171002 0.163037 0.166900 0.178765 -0.00000 1.30203727e+00 2.47936189e+00 6.33679383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3094 6.3019 1.6107 7.2980 -147.6228 -136.8587 -160.7010 31.6070 4.0753 3.0820 0.7714 11.5355 -12.3068 31.6070 4.0753 3.0820 17.4992 98.5985 -29.2829 -5.5443 -50.1919 52.3038 24.7843 1.5119 25.2798 -2.2336 -9011.9360 -4161.7178 -895.6203 356.9289 208.0428 56.2632 -23.3786 -9.0976 48.1532 -2427.4543 -1862.8033 -908.4991 12.2529 -50.3710 -5.8095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1393.4966411 5.92E-9 1.028E-5 0.9106243,-9.6508775,8.7402532,-1.724167,23.6051831,0.2769684 C01 [X(C19H16F4N2O2)] -1.2866918 -0.1452067 -2.5626988 0.000006987 0.000000416 -0.000012189 -0.000001847 -0.000006275 0.000007851 0.000005944 0.000027968 -0.000004813 0.000000784 -0.000013076 0.000010379 -0.000027967 -0.000019673 -0.000008002 -0.000006953 0.000004854 -0.000006422 -0.000020162 -0.000003874 -0.000024908 0.000010230 0.000005060 0.000012167 -0.000007285 -0.000004429 -0.000017282 -0.000010324 -0.000002500 0.000027861 0.000013285 -0.000021545 0.000012031 0.000050305 0.000028293 0.000009077 -0.000005585 0.000002868 0.000007365 0.000003038 -0.000009999 0.000001042 0.000003061 -0.000009690 0.000007139 0.000010965 0.000014937 0.000005675 -0.000008631 0.000004198 0.000006016 -0.000012825 -0.000000794 -0.000004948 -0.000001961 0.000005285 0.000005380 0.000000550 0.000012862 -0.000001636 0.000009131 -0.000017198 0.000006859 0.000001857 -0.000005505 0.000012496 0.000004582 0.000013535 -0.000022727 -0.000004244 0.000006575 -0.000008840 -0.000001475 -0.000006516 -0.000001223 -0.000000837 -0.000004326 0.000002995 0.000002810 -0.000002677 -0.000002461 0.000002196 -0.000003641 0.000001421 0.000001068 -0.000003679 -0.000004265 -0.000002676 0.000008704 -0.000004397 -0.000003448 -0.000000369 0.000003199 -0.000006388 -0.000004724 -0.000001412 0.000002258 -0.000008417 -0.000006328 0.000003116 0.000002009 -0.000002088 -0.000002675 -0.000002523 0.000006039 0.000000109 0.000003989 -0.000016092 -0.000002957 0.000004701 0.000004755 -0.000005635 0.000009292 0.000013256 -0.000002921 0.000000397 0.000002543 0.000003726 -0.000005466 -0.000004099 0.000000322 -0.000001269 -0.000000038 0.000001704 -0.000002236 -0.000003019 -0.000001232 0.000004456 -0.000008362 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8478,-.1128,2.7788;-2.8906,-.9946,3.1151;-3.0539,1.098,2.5595;4.5671,1.7948,-.0812;1.9141,1.8737,-2.4486;.8037,-1.3596,.0344;.0666,1.0956,-3.5809;2.2828,.3891,-.0944;-.9128,-.3267,-1.9682;.189,.5261,-1.3219;-1.1962,.4224,-3.2911;.8541,1.2406,-2.5036;-2.1655,-.6004,-1.1613;1.1265,-.26,-.4028;.2789,1.786,-4.8406;-2.3067,-.2286,.1744;-3.2299,-1.274,-1.7793;-3.4885,-.5117,.8646;-4.4032,-1.5571,-1.0883;-4.5426,-1.1771,.2455;3.315,-.0307,.7595;-3.5772,-.1316,2.313;4.497,.7207,.7609;3.2537,-1.1244,1.6345;5.5798,.4344,1.5658;4.3395,-1.4291,2.4549;5.5011,-.6606,2.4271;-.4655,-1.2921,-2.2236;-.2363,1.3371,-.7155;-1.4643,-.25,-4.1071;-1.9965,1.1622,-3.1728;.1319,1.0911,-5.6705;1.2964,2.1729,-4.8707;-.4257,2.6178,-4.9449;-3.137,-1.5845,-2.8146;2.4681,1.2201,-.656;-5.2127,-2.0777,-1.587;-5.4529,-1.3959,.7889;2.3596,-1.7267,1.6676;6.4605,1.0629,1.5104;4.2684,-2.28,3.1226;6.3408,-.9038,3.0672;-1.5048,.2733,.6992; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization tetflupyrolimet CONF10 octanol EM64L-G16RevC.01 123 C1[X(C19H16F4N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8478,-.1128,2.7788;-2.8906,-.9946,3.1151;-3.0539,1.098,2.5595;4.5671,1.7948,-.0812;1.9141,1.8737,-2.4486;.8037,-1.3596,.0344;.0666,1.0957,-3.5809;2.2828,.3891,-.0944;-.9128,-.3267,-1.9682;.189,.5261,-1.3219;-1.1962,.4224,-3.2911;.8541,1.2406,-2.5036;-2.1655,-.6004,-1.1613;1.1265,-.26,-.4028;.2789,1.786,-4.8406;-2.3067,-.2286,.1744;-3.2299,-1.274,-1.7793;-3.4885,-.5117,.8646;-4.4032,-1.5571,-1.0883;-4.5426,-1.1771,.2455;3.315,-.0307,.7595;-3.5772,-.1316,2.313;4.497,.7207,.7609;3.2537,-1.1244,1.6345;5.5798,.4344,1.5658;4.3395,-1.429,2.4549;5.5011,-.6606,2.4271;-.4655,-1.2921,-2.2236;-.2363,1.3371,-.7155;-1.4643,-.25,-4.1071;-1.9965,1.1622,-3.1728;.1319,1.0911,-5.6705;1.2964,2.1729,-4.8707;-.4257,2.6178,-4.9449;-3.137,-1.5845,-2.8146;2.4681,1.2201,-.656;-5.2127,-2.0777,-1.587;-5.4529,-1.3959,.7889;2.3596,-1.7267,1.6676;6.4605,1.0629,1.5104;4.2684,-2.28,3.1226;6.3408,-.9038,3.0672;-1.5048,.2733,.6992; Optimization tetflupyrolimet CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/octanol/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 26 26 27 22 22 22 23 12 14 11 12 15 14 21 36 10 11 13 28 12 14 29 30 31 16 17 32 33 34 18 43 19 35 20 22 20 37 38 23 24 25 26 39 27 40 27 41 42 1.3535 1.3637 1.3589 1.3666 1.236 1.2265 1.4601 1.3423 1.452 1.3614 1.4038 1.0199 1.5359 1.5464 1.515 1.0943 1.5327 1.5302 1.0983 1.0908 1.0963 1.3937 1.4031 1.0923 1.089 1.0951 1.3975 1.0818 1.3908 1.0848 1.3919 1.5 1.3938 1.0839 1.0825 1.4006 1.402 1.3792 1.3946 1.0786 1.3954 1.0834 1.3931 1.084 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 12 14 14 21 10 10 10 11 11 13 9 9 9 12 12 14 7 7 7 9 9 30 5 5 7 9 9 16 6 6 8 7 7 7 32 32 33 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 8 8 23 1 1 1 2 2 3 4 4 21 21 21 26 23 23 27 24 24 27 25 25 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 15 21 36 36 11 13 28 13 28 28 12 14 29 14 29 29 9 30 31 30 31 31 7 10 10 16 17 17 8 10 10 32 33 34 33 34 34 18 43 43 19 35 35 20 22 22 20 37 37 19 38 38 23 24 24 2 3 18 3 18 18 21 25 25 26 39 39 27 40 40 27 41 41 26 42 42 113.442 121.1868 124.0026 128.294 114.7077 116.4237 102.856 117.9932 107.1454 113.0564 107.6097 107.6361 104.22 114.0186 111.379 115.8923 104.4461 106.5583 103.5724 110.3857 109.9769 112.7313 111.6133 108.4955 126.4489 125.2175 108.2978 123.0947 118.6451 118.2556 124.7669 120.8879 114.2975 109.6936 109.2342 110.4689 109.3179 108.9192 109.1878 120.3288 120.9014 118.7668 121.2554 119.5266 119.2176 121.1696 118.3941 120.3886 120.2857 119.949 119.7651 118.7015 120.6754 120.623 117.4303 125.501 117.0541 106.1991 106.647 113.0397 105.785 112.2039 112.4375 117.6665 118.8488 123.4843 120.2326 119.4089 120.3585 118.6131 119.2057 122.1812 121.1309 118.8699 119.9992 119.4846 119.809 120.7064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 15 15 15 11 11 15 15 11 11 11 12 12 12 21 21 36 36 14 14 36 36 11 11 11 13 13 13 28 28 28 10 10 10 13 13 13 28 28 28 10 10 11 11 28 28 9 9 14 14 29 29 9 9 12 12 29 29 9 9 17 17 9 9 16 16 13 13 43 43 13 13 35 35 16 16 22 22 16 16 16 20 20 20 17 17 37 37 8 8 24 24 8 8 23 23 4 4 21 21 21 21 39 39 23 23 40 40 24 24 41 41 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 30 31 9 30 31 5 10 5 10 32 33 34 32 33 34 6 10 6 10 23 24 23 24 12 14 29 12 14 29 12 14 29 7 30 31 7 30 31 7 30 31 16 17 16 17 16 17 5 7 5 7 5 7 6 8 6 8 6 8 18 43 18 43 19 35 19 35 20 22 20 22 20 37 20 37 19 38 19 38 1 2 3 1 2 3 18 38 18 38 4 25 4 25 26 39 26 39 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 42 -20.5349 -141.4511 98.8673 172.3098 51.3936 -68.288 -173.2031 4.7014 -6.4653 171.4393 -57.4453 -177.2481 62.6333 136.7972 16.9944 -103.1241 -0.3763 177.121 170.5315 -11.9712 170.6217 -10.8113 -0.1538 178.4133 -24.4235 -151.7324 87.6364 -149.6104 83.0807 -37.5505 88.8519 -38.457 -159.0882 26.9028 146.2213 -91.3708 155.246 -85.4355 36.9724 -86.032 33.2865 155.6944 -6.4674 174.3253 -126.4746 54.3181 114.8186 -64.3886 -168.7616 13.3015 -42.6216 139.4416 74.2623 -103.6746 -17.9898 164.4059 -139.0037 43.3919 105.2984 -72.306 -179.9199 -0.5569 -0.7097 178.6533 179.7978 0.0347 0.5518 -179.2113 0.5599 178.0578 -178.8166 -1.3187 -0.2283 179.9249 179.5356 -0.3112 -0.2209 179.7481 -177.6692 2.2997 163.1837 -76.748 42.3582 -19.2982 100.7701 -140.1236 0.0554 -179.9135 179.9025 -0.0665 -0.9045 178.8652 -179.5946 0.1751 -178.7864 1.17 -0.2145 179.7419 179.7758 -0.2273 0.0086 -179.9944 0.0779 -179.9666 -179.8781 0.0773 -0.1536 179.9299 179.8495 -0.067 0.1121 -179.9722 -179.8429 0.0729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00095 0.00167 0.00170 0.00386 0.00427 0.00524 0.00735 0.00914 0.01470 0.01516 0.01649 0.01695 0.01736 0.01777 0.01928 0.01941 0.02111 0.02253 0.02295 0.02386 0.02460 0.02577 0.02658 0.02770 0.02792 0.02850 0.02888 0.03011 0.03226 0.03944 0.04063 0.04281 0.04489 0.04682 0.05106 0.05378 0.05980 0.06005 0.06159 0.07370 0.08672 0.10542 0.11030 0.11210 0.11250 0.11897 0.12077 0.12135 0.12210 0.12387 0.12799 0.12980 0.13699 0.14127 0.15370 0.15945 0.17225 0.17538 0.18302 0.18581 0.18882 0.19071 0.19155 0.19324 0.19421 0.20027 0.20849 0.21016 0.21356 0.22331 0.22652 0.23383 0.23590 0.23936 0.24458 0.24880 0.26586 0.27233 0.28453 0.30160 0.30360 0.30841 0.31030 0.32185 0.32432 0.32705 0.32746 0.32835 0.33483 0.33614 0.33858 0.34536 0.34596 0.35563 0.35601 0.35755 0.35825 0.35887 0.36106 0.36149 0.36540 0.37018 0.37330 0.38108 0.38466 0.39618 0.41632 0.42295 0.43080 0.43769 0.44388 0.46095 0.46333 0.46582 0.46991 0.48003 0.49880 0.50541 0.51205 0.54839 0.72764 0.76474 Angle between quadratic step and forces= 80.59 degrees. 1 2 3 0.00131022 0.00000356 0.00000000 0.00000345 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.55779 2.57695 2.56792 2.58256 2.33564 2.31784 2.75923 2.53656 2.74397 2.57273 2.65288 1.92736 2.90242 2.92235 2.86294 2.06788 2.89638 2.89174 2.07540 2.06140 2.07172 2.63362 2.65141 2.06419 2.05799 2.06941 2.64098 2.04428 2.62826 2.05006 2.63031 2.83454 2.63398 2.04836 2.04557 2.64673 2.64940 2.60634 2.63534 2.03828 2.63693 2.04739 2.63249 2.04840 2.04744 1.97994 2.11511 2.16425 2.23915 2.00203 2.03198 1.79518 2.05937 1.87004 1.97321 1.87814 1.87860 1.81898 1.99000 1.94393 2.02270 1.82293 1.85979 1.80768 1.92659 1.91946 1.96753 1.94802 1.89360 2.20695 2.18546 1.89015 2.14841 2.07075 2.06395 2.17759 2.10989 1.99487 1.91451 1.90650 1.92805 1.90796 1.90100 1.90569 2.10013 2.11013 2.07287 2.11631 2.08613 2.08074 2.11481 2.06637 2.10118 2.09938 2.09350 2.09030 2.07173 2.10618 2.10527 2.04955 2.19041 2.04298 1.85352 1.86134 1.97292 1.84630 1.95833 1.96241 2.05367 2.07430 2.15521 2.09845 2.08408 2.10065 2.07019 2.08053 2.13246 2.11413 2.07467 2.09438 2.08540 2.09106 2.10672 -0.35840 -2.46879 1.72556 3.00737 0.89699 -1.19185 -3.02296 0.08206 -0.11284 2.99218 -1.00261 -3.09356 1.09316 2.38756 0.29661 -1.79986 -0.00657 3.09134 2.97634 -0.20894 2.97791 -0.18869 -0.00268 3.11390 -0.42627 -2.64823 1.52954 -2.61119 1.45003 -0.65538 1.55076 -0.67120 -2.77661 0.46954 2.55204 -1.59472 2.70955 -1.49113 0.64529 -1.50154 0.58096 2.71738 -0.11288 3.04255 -2.20740 0.94803 2.00396 -1.12379 -2.94545 0.23216 -0.74389 2.43371 1.29612 -1.80946 -0.31398 2.86942 -2.42607 0.75733 1.83780 -1.26198 -3.14020 -0.00972 -0.01239 3.11809 3.13806 0.00061 0.00963 -3.12783 0.00977 3.10770 -3.12094 -0.02302 -0.00398 3.14028 3.13349 -0.00543 -0.00385 3.13720 -3.10091 0.04014 2.84809 -1.33951 0.73929 -0.33682 1.75877 -2.44562 0.00097 -3.14008 3.13989 -0.00116 -0.01579 3.12179 -3.13452 0.00306 -3.12041 0.02042 -0.00374 3.13709 3.13768 -0.00397 0.00015 -3.14150 0.00136 -3.14101 -3.13947 0.00135 -0.00268 3.14037 3.13897 -0.00117 0.00196 -3.14111 -3.13885 0.00127 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 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 0.00000 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 -0.00000 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00010 0.00013 -0.00026 -0.00004 -0.00006 0.00004 -0.00005 -0.00004 0.00002 -0.00006 0.00007 0.00007 -0.00002 0.00007 -0.00003 -0.00008 -0.00000 0.00006 -0.00000 -0.00004 0.00005 0.00015 -0.00011 -0.00004 -0.00007 0.00006 0.00001 -0.00002 0.00002 -0.00000 0.00005 -0.00004 -0.00000 -0.00021 0.00005 0.00023 -0.00005 0.00004 -0.00007 -0.00004 -0.00002 0.00006 0.00002 -0.00000 -0.00002 0.00004 0.00003 -0.00007 -0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00004 0.00003 -0.00001 0.00002 -0.00007 0.00005 0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00064 -0.00079 -0.00075 0.00047 0.00032 0.00036 0.00057 0.00062 -0.00051 -0.00046 0.00518 0.00533 0.00524 0.00637 0.00653 0.00644 0.00031 0.00034 -0.00016 -0.00013 -0.00035 -0.00040 0.00014 0.00009 -0.00002 0.00005 -0.00005 0.00012 0.00019 0.00010 0.00004 0.00011 0.00001 0.00037 0.00040 0.00037 0.00025 0.00027 0.00025 0.00034 0.00037 0.00034 -0.00016 -0.00021 -0.00001 -0.00006 -0.00011 -0.00015 -0.00031 -0.00035 -0.00029 -0.00034 -0.00027 -0.00031 -0.00007 -0.00011 -0.00003 -0.00007 -0.00003 -0.00006 0.00002 -0.00001 0.00006 0.00004 0.00013 0.00016 0.00008 0.00012 -0.00019 -0.00023 -0.00016 -0.00021 -0.00011 -0.00006 -0.00014 -0.00010 0.00016 0.00009 0.00021 0.00013 0.00005 0.00001 0.00009 0.00001 -0.00004 0.00004 -0.00002 0.00006 -0.00006 0.00002 0.00013 0.00006 0.00018 0.00011 -0.00004 -0.00007 -0.00010 -0.00012 -0.00011 -0.00010 -0.00003 -0.00003 0.00002 0.00003 0.00005 0.00006 -0.00005 -0.00001 -0.00006 -0.00002 0.00006 0.00002 0.00005 0.00001 -0.00003 0.00001 0.00005 -0.00006 -0.00006 -0.00001 0.00000 0.00007 0.00000 0.00005 0.00002 0.00004 0.00008 -0.00006 0.00004 0.00001 0.00007 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00005 0.00002 0.00004 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00010 0.00013 -0.00026 -0.00004 -0.00006 0.00004 -0.00005 -0.00004 0.00002 -0.00006 0.00007 0.00007 -0.00002 0.00007 -0.00003 -0.00008 -0.00000 0.00006 -0.00000 -0.00004 0.00005 0.00015 -0.00011 -0.00004 -0.00007 0.00006 0.00001 -0.00002 0.00002 -0.00000 0.00005 -0.00004 -0.00000 -0.00021 0.00005 0.00023 -0.00005 0.00004 -0.00007 -0.00004 -0.00002 0.00006 0.00002 -0.00000 -0.00002 0.00004 0.00003 -0.00007 -0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00004 0.00003 -0.00001 0.00002 -0.00007 0.00005 0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00064 -0.00079 -0.00075 0.00047 0.00032 0.00036 0.00057 0.00062 -0.00051 -0.00046 0.00518 0.00533 0.00524 0.00637 0.00653 0.00644 0.00031 0.00034 -0.00016 -0.00013 -0.00035 -0.00040 0.00014 0.00009 -0.00002 0.00005 -0.00005 0.00012 0.00019 0.00010 0.00004 0.00011 0.00001 0.00037 0.00040 0.00037 0.00025 0.00027 0.00025 0.00034 0.00037 0.00034 -0.00016 -0.00021 -0.00001 -0.00006 -0.00011 -0.00015 -0.00031 -0.00035 -0.00029 -0.00034 -0.00027 -0.00031 -0.00007 -0.00011 -0.00003 -0.00007 -0.00003 -0.00006 0.00002 -0.00001 0.00006 0.00004 0.00013 0.00016 0.00008 0.00012 -0.00019 -0.00023 -0.00016 -0.00021 -0.00011 -0.00006 -0.00014 -0.00010 0.00016 0.00009 0.00021 0.00013 0.00005 0.00001 0.00009 0.00001 -0.00004 0.00004 -0.00002 0.00006 -0.00006 0.00002 0.00013 0.00006 0.00018 0.00011 -0.00004 -0.00007 -0.00010 -0.00012 -0.00011 -0.00010 -0.00003 -0.00003 0.00002 0.00003 0.00005 0.00006 -0.00005 -0.00001 -0.00006 -0.00002 0.00006 0.00002 0.00005 0.00001 2.55777 2.57696 2.56797 2.58250 2.33558 2.31783 2.75923 2.53662 2.74397 2.57277 2.65290 1.92739 2.90250 2.92230 2.86297 2.06789 2.89645 2.89174 2.07538 2.06139 2.07174 2.63361 2.65143 2.06413 2.05801 2.06945 2.64099 2.04426 2.62826 2.05005 2.63030 2.83453 2.63397 2.04836 2.04559 2.64674 2.64938 2.60635 2.63535 2.03828 2.63693 2.04739 2.63250 2.04840 2.04744 1.97983 2.11524 2.16400 2.23911 2.00197 2.03201 1.79513 2.05933 1.87006 1.97315 1.87821 1.87868 1.81896 1.99007 1.94390 2.02262 1.82293 1.85985 1.80768 1.92655 1.91951 1.96768 1.94790 1.89357 2.20688 2.18552 1.89016 2.14839 2.07077 2.06395 2.17764 2.10985 1.99486 1.91430 1.90655 1.92828 1.90791 1.90104 1.90562 2.10010 2.11011 2.07293 2.11633 2.08613 2.08072 2.11485 2.06640 2.10111 2.09937 2.09351 2.09031 2.07172 2.10614 2.10532 2.04955 2.19037 2.04301 1.85352 1.86136 1.97284 1.84635 1.95835 1.96239 2.05369 2.07432 2.15517 2.09845 2.08408 2.10065 2.07021 2.08053 2.13244 2.11412 2.07469 2.09438 2.08540 2.09105 2.10673 -0.35904 -2.46958 1.72481 3.00784 0.89730 -1.19149 -3.02239 0.08268 -0.11335 2.99172 -0.99743 -3.08823 1.09840 2.39394 0.30314 -1.79342 -0.00626 3.09169 2.97617 -0.20907 2.97756 -0.18909 -0.00254 3.11399 -0.42629 -2.64818 1.52950 -2.61107 1.45023 -0.65528 1.55080 -0.67109 -2.77660 0.46991 2.55244 -1.59435 2.70980 -1.49086 0.64554 -1.50120 0.58133 2.71772 -0.11304 3.04234 -2.20741 0.94797 2.00385 -1.12395 -2.94576 0.23180 -0.74418 2.43338 1.29586 -1.80977 -0.31405 2.86932 -2.42611 0.75726 1.83778 -1.26204 -3.14018 -0.00973 -0.01233 3.11812 3.13819 0.00077 0.00972 -3.12771 0.00958 3.10746 -3.12110 -0.02322 -0.00409 3.14022 3.13335 -0.00553 -0.00369 3.13728 -3.10070 0.04027 2.84815 -1.33950 0.73938 -0.33681 1.75874 -2.44557 0.00095 -3.14002 3.13983 -0.00114 -0.01565 3.12184 -3.13434 0.00316 -3.12046 0.02035 -0.00384 3.13696 3.13757 -0.00407 0.00012 -3.14152 0.00138 -3.14098 -3.13942 0.00141 -0.00273 3.14036 3.13891 -0.00119 0.00201 -3.14109 -3.13880 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.009843 0.001310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.080764e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 717 A 690 A 690 1100 717 98 98 2461.2886932150 43 43 43 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 -0.0458952459 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.172892 0.000000 2.175413 2.171249 0.000000 10.022976 8.579919 8.095568 0.000000 8.774778 7.891028 7.096765 3.556580 0.000000 6.405237 4.824181 5.224680 4.911889 4.225229 0.000000 8.127651 7.612597 6.887826 5.743776 2.302310 4.431903 0.000000 7.704159 6.243431 6.002186 2.682167 2.807579 2.293978 4.191257 0.000000 6.169608 5.495258 5.207051 6.171774 3.614423 2.832608 2.362884 3.773016 0.000000 6.526378 5.611018 5.090002 4.724034 2.462050 2.402732 2.332964 2.430964 1.535892 0.000000 7.103870 6.776343 6.175496 6.738118 3.534116 4.270101 1.460122 4.724784 1.546442 2.409855 0.000000 7.889673 7.112549 6.397408 4.467842 1.235970 3.633781 1.342288 2.927536 2.421707 1.532700 2.343731 0.000000 4.791349 4.355330 4.185416 7.227136 4.941841 3.289732 3.703194 4.680293 1.515000 2.615054 2.553784 3.782670 0.000000 6.770344 5.390076 5.300478 4.020341 3.059178 1.226547 3.614103 1.361428 2.571749 1.530241 3.768691 2.595995 3.395399 0.000000 9.377868 9.003961 8.145063 6.406307 2.898830 5.825415 1.452046 5.337950 3.759560 3.738585 2.536960 2.467818 5.020686 4.959729 0.000000 3.640563 3.094453 2.829579 7.169982 5.395862 3.312671 4.635600 4.638727 2.557972 3.006150 3.696859 4.395491 1.393650 3.481574 5.991170 0.000000 4.974220 4.914141 4.947982 8.549493 6.067679 4.423407 4.441621 5.999567 2.510343 3.890807 3.049459 4.850367 1.403068 4.679876 5.571935 2.400467 0.000000 2.381409 2.378123 2.377481 8.432491 6.771697 4.453255 5.914828 5.919403 3.833144 4.402454 4.837061 5.768250 2.421241 4.792502 7.212626 1.397545 2.763777 0.000000 4.151920 4.502586 4.709211 9.628917 7.316400 5.330246 5.764528 7.034122 3.804073 5.048049 4.365297 6.121179 2.434741 5.721056 6.868633 2.784752 1.390817 2.396587 0.000000 2.764742 3.316233 3.570312 9.587811 7.632517 5.353629 6.407183 7.011100 4.335774 5.267428 5.124887 6.521240 2.821743 5.779332 7.608886 2.429840 2.415051 1.391900 1.393844 0.000000 8.409348 6.707333 6.713937 2.367880 3.985153 2.932332 5.537145 1.403844 5.040103 3.796594 6.079776 4.280186 5.835266 2.488580 6.624180 5.655578 7.129315 6.821313 8.081811 7.957471 0.000000 1.353527 1.363664 1.358885 8.704725 7.539779 5.088438 7.037121 6.356583 5.046255 5.275263 6.114024 6.687109 3.779245 5.432906 8.349831 2.489327 4.262887 1.499972 3.779267 2.509899 7.065822 0.000000 9.596530 7.941159 7.771320 1.366632 4.278044 4.300685 6.214490 2.396660 6.149061 4.788998 6.994266 4.919123 7.058973 3.698105 7.092526 6.894616 8.374723 8.080700 9.371329 9.251075 1.400590 8.266065 0.000000 8.244268 6.321533 6.751311 3.631869 5.239770 2.935668 6.502814 2.494459 5.565572 4.566899 6.815825 5.336178 6.120357 3.069612 7.697203 5.818299 7.328915 6.813603 8.138123 7.919265 1.402004 6.935893 2.390296 0.000000 10.512187 8.728684 8.715945 2.364069 5.623542 5.326748 7.571026 3.691605 7.431136 6.116140 8.336836 6.288221 8.276285 4.918200 8.424255 8.035669 9.576942 9.144387 10.519981 10.334549 2.448546 9.204784 1.379215 2.800918 0.000000 9.286820 7.273195 7.814035 4.108158 6.390252 4.285488 7.814241 3.746247 6.954537 5.942476 8.190714 6.622781 7.488551 4.456012 8.947026 7.128389 8.674532 8.040390 9.434263 9.156253 2.424732 8.023538 2.741546 1.394561 2.408579 0.000000 10.369399 8.426488 8.734860 3.632248 6.562191 5.317820 8.289419 4.221033 7.782582 6.609196 8.872680 7.037118 8.465050 5.225480 9.277791 8.137767 9.710815 9.125574 10.547847 10.290897 2.820753 9.094374 2.385936 2.427785 1.395401 1.393056 0.000000 6.754301 5.871318 5.940584 6.280563 3.966764 2.591118 2.797600 3.861758 1.094277 2.132448 2.147752 2.869440 2.120664 2.629661 4.108169 3.204986 2.799938 4.391476 4.106707 4.767907 4.978190 5.622266 6.130632 5.361478 7.340648 6.707816 7.591318 0.000000 5.964853 5.211183 4.326882 4.866622 2.813490 2.985978 2.891455 2.762301 2.189731 1.098253 2.896842 2.096471 2.770297 2.122665 4.181292 2.744094 4.112331 4.061014 5.087140 5.078351 4.081435 4.742414 4.996338 4.874554 6.312309 6.216153 6.839896 3.039645 0.000000 7.673541 7.399307 6.984801 7.534412 4.321421 4.850469 2.105126 5.527362 2.210233 3.330707 1.090849 3.188751 3.048348 4.520487 2.778865 4.363671 3.095868 5.374379 4.411212 5.411146 6.824548 6.759833 7.757393 7.482681 9.070254 8.839361 9.559399 2.373002 3.940817 0.000000 6.721435 6.707435 5.829358 7.282814 4.040270 4.948435 2.104186 5.327984 2.200527 2.933812 1.096306 2.929148 2.679858 4.410142 2.889305 3.637915 3.065661 4.618313 4.187144 4.862086 6.715568 5.853722 7.604920 7.476886 8.965728 8.861769 9.533963 3.044453 3.027781 1.774991 0.000000 9.881191 9.522236 8.825057 7.169825 3.764194 6.245206 2.090598 6.017666 4.099832 4.385561 2.805788 3.251663 5.335932 5.528436 1.092320 6.469247 5.660075 7.640924 6.969691 7.873659 7.261935 8.887483 7.781636 8.247249 9.081541 9.490884 9.872611 4.232871 4.974710 2.605884 3.282309 0.000000 10.074276 9.557062 8.676843 5.811979 2.517388 6.064707 2.082388 5.193049 4.421888 4.066005 3.431097 2.582274 5.782363 5.090181 1.089044 6.648489 6.474961 7.936992 7.791357 8.455298 6.374119 8.981477 6.638278 7.551185 7.924477 8.711954 8.886280 4.702895 4.506975 3.751720 3.840270 1.779390 0.000000 9.309532 9.170034 8.095252 7.018634 3.501414 6.490321 2.102327 5.985894 4.215202 4.228424 2.854542 3.081369 5.263018 5.596620 1.095087 6.152015 5.747204 7.274942 6.937122 7.634810 7.317651 8.376601 7.770980 8.416103 9.122628 9.687170 10.011100 4.763809 4.423106 3.163041 2.779640 1.779906 1.780214 0.000000 6.031541 5.964130 6.006953 8.845565 6.132414 4.867916 4.246563 6.377243 2.691740 4.212494 2.832168 4.899581 2.155403 5.074336 5.208889 3.385591 1.084843 3.848552 2.141086 3.392043 7.537731 5.347567 8.739337 7.800477 9.962214 9.148215 10.146239 2.751703 4.621250 2.499803 2.995516 5.099021 6.164432 5.435778 0.000000 8.191327 6.916809 6.391146 2.250896 1.986871 3.146647 3.786496 1.019912 3.942678 2.473697 4.583320 2.453355 5.003961 2.013578 4.756444 5.058356 6.320519 6.386877 7.423911 7.463874 2.070100 6.869288 2.524552 3.370473 3.903346 4.494179 4.716114 4.168208 2.707539 5.434629 5.125479 5.533485 4.477049 5.359341 6.628870 0.000000 4.801454 5.354908 5.651409 10.625827 8.194364 6.272317 6.474354 8.030950 4.658371 6.002377 5.028610 6.975423 3.413072 6.700175 7.461338 3.868664 2.148153 3.381664 1.083947 2.148920 9.078476 4.655257 10.374108 9.108613 11.520765 10.392404 11.528522 4.853757 6.097968 4.872562 4.832768 7.435117 8.439134 7.499215 2.461513 8.410506 0.000000 2.443826 3.483910 3.887127 10.551668 8.685889 6.302042 7.467805 7.987978 5.418188 6.322992 6.170254 7.587405 3.904202 6.782257 8.641113 3.411548 3.398867 2.155566 2.156769 1.082467 8.873612 2.727535 10.172568 8.751751 11.210384 9.933133 11.100172 5.827552 6.078307 6.418142 5.846846 8.893731 9.503692 8.617346 4.287683 8.465990 2.483379 0.000000 7.469030 5.495073 6.170891 4.509182 5.486775 2.285328 6.385123 2.754472 5.087949 4.327027 6.469173 5.335682 5.454094 2.820979 7.682747 5.123289 6.582351 6.026660 7.304682 7.068548 2.148052 6.181063 3.373549 1.078609 3.879510 2.151431 3.403358 4.828144 4.669505 7.081640 7.123954 8.170048 7.686733 8.387930 7.093824 3.754242 8.249510 7.868638 0.000000 11.439884 9.708380 9.572156 2.579547 6.082876 6.328241 8.173407 4.525758 8.270293 6.902312 9.060345 6.897535 9.182210 5.819094 8.892190 8.961999 10.497004 10.093531 11.473386 11.299877 3.413779 10.140344 2.129394 3.883736 1.083431 3.405976 2.175168 8.213295 7.062359 9.802228 9.667696 9.571719 8.283608 9.566057 10.854809 4.545065 12.478849 12.185882 4.962331 0.000000 9.376629 7.273512 8.083552 5.192078 7.337219 4.731646 8.601580 4.627705 7.521758 6.653497 8.848744 7.463632 7.910000 5.136157 9.790884 7.492166 9.014702 8.270119 9.667017 9.334264 3.398914 8.174600 3.825484 2.139977 3.392819 1.083965 2.150715 7.208873 6.935885 9.447439 9.525267 10.285613 9.620478 10.540781 9.517079 5.456137 10.588341 10.036490 2.463132 4.310383 0.000000 11.220256 9.231959 9.618965 4.510089 7.598308 6.329665 9.357348 5.304151 8.848878 7.691072 9.949482 8.107744 9.504144 6.296302 10.320601 9.143474 10.734176 10.080640 11.538105 11.246552 3.904209 9.976504 3.370115 3.410464 2.150382 2.157757 1.083457 8.629502 7.911241 10.621568 10.616812 10.903076 9.895516 11.062591 11.175293 5.776732 12.510885 12.021763 4.299565 2.511139 2.488291 0.000000 3.956006 3.060234 2.557448 6.308096 4.915178 2.904785 4.632999 3.871624 2.797324 2.649035 4.004941 4.093563 2.158945 2.902187 6.013212 1.081784 3.393050 2.139748 3.866026 3.396741 4.829805 2.657619 6.018797 5.046972 7.139207 6.335353 7.276046 3.474674 2.177659 4.834851 4.003012 6.627211 6.517533 6.206169 4.296738 4.303128 4.949948 4.287372 4.457727 8.045400 6.761850 8.279276 0.000000 C19H16F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8495,-2.7204,-1.0628;2.9934,-3.3046,-.0957;2.9401,-2.2545,-1.9954;-4.7045,.3037,-1.2521;-2.0674,2.6789,-1.0207;-.6344,-.4883,1.381;-.1459,3.6301,-.1817;-2.2867,.0272,-.1245;.9713,1.7431,.6983;-.2149,1.2981,-.17;1.1791,3.2142,.2692;-.9472,2.6025,-.504;2.2433,.9223,.6389;-1.0684,.195,.4595;-.4251,5.0144,-.5193;2.3414,-.2798,-.0594;3.3736,1.3824,1.3313;3.5442,-.9912,-.0741;4.568,.67,1.3172;4.6635,-.5283,.6117;-3.2721,-.9261,.1771;3.5889,-2.3018,-.8024;-4.5257,-.7718,-.4282;-3.1001,-2.0385,1.0128;-5.5752,-1.6464,-.2383;-4.1507,-2.9326,1.217;-5.3857,-2.7455,.6002;.6273,1.7467,1.7371;.1222,.9163,-1.143;1.5179,3.8487,1.0893;1.898,3.2969,-.5544;-.2045,5.6542,.3381;-1.4773,5.1145,-.7821;.1896,5.3332,-1.3677;3.3164,2.3092,1.8922;-2.5556,.7692,-.7705;5.4286,1.0457,1.8586;5.59,-1.0879,.5982;-2.1483,-2.1965,1.4951;-6.5163,-1.4601,-.7418;-3.9936,-3.7849,1.8679;-6.1974,-3.4442,.764;1.4903,-.6851,-.59; 0.2307309 0.1146338 0.0845547 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= 690 RedAO= T EigKep= 1.08D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 7.05D-07 NBFU= 687 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= 704 699 700 704 704 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.49664111810 -1393.49664111801 0.000000000087 -1393.49664112 2 1.388234951667e+03 -8.189722228224e+03 2.946745660940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13361 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.77D-14 1.00D-09 XBig12= 3.03D+02 7.80D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.77D-14 1.00D-09 XBig12= 5.14D+01 1.11D+00. 129 vectors produced by pass 2 Test12= 5.77D-14 1.00D-09 XBig12= 4.01D-01 5.09D-02. 129 vectors produced by pass 3 Test12= 5.77D-14 1.00D-09 XBig12= 1.75D-03 4.55D-03. 129 vectors produced by pass 4 Test12= 5.77D-14 1.00D-09 XBig12= 4.45D-06 2.06D-04. 122 vectors produced by pass 5 Test12= 5.77D-14 1.00D-09 XBig12= 8.15D-09 6.58D-06. 56 vectors produced by pass 6 Test12= 5.77D-14 1.00D-09 XBig12= 1.23D-11 3.72D-07. 4 vectors produced by pass 7 Test12= 5.77D-14 1.00D-09 XBig12= 1.83D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 827 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.445 26.882 343.634 42.955 -7.300 247.145 420.535 20.917 372.271 52.762 -7.781 295.505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT65360.500S Fri May 5 04:02:23 2023 -24.72141 -24.71903 -24.71581 -24.70085 -19.11144 -19.10951 -14.36018 -14.35887 -10.43579 -10.29657 -10.28821 -10.26550 -10.23650 -10.21405 -10.20778 -10.20476 -10.20068 -10.20011 -10.19942 -10.19206 -10.19163 -10.18688 -10.18627 -10.18589 -10.18201 -10.18132 -10.17936 -1.32322 -1.23771 -1.23687 -1.23229 -1.06501 -1.05562 -0.96726 -0.95608 -0.88560 -0.86707 -0.83323 -0.79570 -0.77481 -0.76175 -0.75853 -0.73405 -0.71342 -0.70943 -0.66673 -0.64662 -0.63840 -0.62850 -0.61172 -0.60220 -0.59273 -0.58552 -0.57300 -0.56417 -0.55306 -0.53126 -0.52173 -0.51149 -0.50720 -0.49476 -0.48620 -0.48374 -0.48270 -0.48062 -0.47289 -0.47147 -0.47001 -0.45212 -0.44773 -0.44492 -0.44343 -0.44221 -0.43747 -0.42824 -0.42349 -0.42084 -0.41932 -0.41426 -0.40795 -0.39810 -0.39694 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.150899 -0.091056 -0.115064 -0.195038 -0.477853 -0.372407 0.001880 -0.019859 0.443988 -0.001719 -0.874945 0.117437 0.706493 -0.405000 -0.197908 -0.504032 -0.374922 -0.328912 -0.210150 -0.544317 0.833890 0.846947 -1.063515 0.508485 0.104298 -0.528850 -0.214373 0.228550 0.262300 0.193318 0.188819 0.176399 0.183676 0.179275 0.157138 0.337070 0.166876 0.171512 0.182765 0.171002 0.163037 0.166900 0.178765 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F F O O N N C C C C C C C C C C C C C C C C C C C -0.150899 -0.091056 -0.115064 -0.195038 -0.477853 -0.372407 0.001880 0.317211 0.672538 0.260581 -0.492809 0.117437 0.706493 -0.405000 0.341442 -0.325268 -0.217784 -0.328912 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Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H16F4N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 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oldchk=/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/ #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 tetflupyrolimet CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 717 A 690 A 690 1100 717 98 98 2461.2886932150 43 43 43 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 -0.0458952459 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172892 0.000000 2.175413 2.171249 0.000000 10.022976 8.579919 8.095568 0.000000 8.774778 7.891028 7.096765 3.556580 0.000000 6.405237 4.824181 5.224680 4.911889 4.225229 0.000000 8.127651 7.612597 6.887826 5.743776 2.302310 4.431903 0.000000 7.704159 6.243431 6.002186 2.682167 2.807579 2.293978 4.191257 0.000000 6.169608 5.495258 5.207051 6.171774 3.614423 2.832608 2.362884 3.773016 0.000000 6.526378 5.611018 5.090002 4.724034 2.462050 2.402732 2.332964 2.430964 1.535892 0.000000 7.103870 6.776343 6.175496 6.738118 3.534116 4.270101 1.460122 4.724784 1.546442 2.409855 0.000000 7.889673 7.112549 6.397408 4.467842 1.235970 3.633781 1.342288 2.927536 2.421707 1.532700 2.343731 0.000000 4.791349 4.355330 4.185416 7.227136 4.941841 3.289732 3.703194 4.680293 1.515000 2.615054 2.553784 3.782670 0.000000 6.770344 5.390076 5.300478 4.020341 3.059178 1.226547 3.614103 1.361428 2.571749 1.530241 3.768691 2.595995 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8495,-2.7204,-1.0628;2.9934,-3.3046,-.0957;2.9401,-2.2545,-1.9954;-4.7045,.3037,-1.2521;-2.0674,2.6789,-1.0207;-.6344,-.4883,1.381;-.1459,3.6301,-.1817;-2.2867,.0272,-.1245;.9713,1.7431,.6983;-.2149,1.2981,-.17;1.1791,3.2142,.2692;-.9472,2.6025,-.504;2.2433,.9223,.6389;-1.0684,.195,.4595;-.4251,5.0144,-.5193;2.3414,-.2798,-.0594;3.3736,1.3824,1.3313;3.5442,-.9912,-.0741;4.568,.67,1.3172;4.6635,-.5283,.6117;-3.2721,-.9261,.1771;3.5889,-2.3018,-.8024;-4.5257,-.7718,-.4282;-3.1001,-2.0385,1.0128;-5.5752,-1.6464,-.2383;-4.1507,-2.9326,1.217;-5.3857,-2.7455,.6002;.6273,1.7467,1.7371;.1222,.9163,-1.143;1.5179,3.8487,1.0893;1.898,3.2969,-.5544;-.2045,5.6542,.3381;-1.4773,5.1145,-.7821;.1896,5.3332,-1.3677;3.3164,2.3092,1.8922;-2.5556,.7692,-.7705;5.4286,1.0457,1.8586;5.59,-1.0879,.5982;-2.1483,-2.1965,1.4951;-6.5163,-1.4601,-.7418;-3.9936,-3.7849,1.8679;-6.1974,-3.4442,.764;1.4903,-.6851,-.59; 0.2307309 0.1146338 0.0845547 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= 690 RedAO= T EigKep= 1.08D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 7.05D-07 NBFU= 687 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= 704 699 700 704 704 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.49664111801 -1393.49664112 1 1.388234951753e+03 -8.189722228583e+03 2.946745661212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.12618 1.13023 1.13279 1.15855 1.16554 1.18569 1.19022 1.19617 1.19820 1.21591 1.22952 1.23696 1.25170 1.25494 1.26986 1.28110 1.29237 1.31403 1.32047 1.33803 1.34400 1.35514 1.37158 1.38293 1.38894 1.39680 1.40201 1.41807 1.42347 1.43259 1.43323 1.43935 1.44206 1.44984 1.45854 1.46872 1.47284 1.47652 1.48509 1.48879 1.49277 1.49489 1.50362 1.51883 1.52170 1.52341 1.52825 1.53387 1.53876 1.54413 1.55301 1.56058 1.56218 1.56779 1.56981 1.57567 1.57852 1.58033 1.58749 1.59526 1.60013 1.61375 1.61909 1.62675 1.64041 1.64586 1.65521 1.65684 1.66254 1.66842 1.68068 1.69209 1.69332 1.70212 1.71197 1.72474 1.72770 1.73565 1.74663 1.74955 1.75163 1.76103 1.76612 1.78004 1.79198 1.79763 1.81185 1.82039 1.83246 1.84760 1.85304 1.85508 1.87898 1.88171 1.88790 1.89913 1.90321 1.90906 1.91990 1.92313 1.93561 1.93895 1.94542 1.95268 1.96025 1.96857 1.97031 1.98814 1.98894 1.99132 1.99848 2.01338 2.02791 2.03857 2.04515 2.04873 2.06077 2.06495 2.07626 2.08406 2.10010 2.10173 2.11120 2.12555 2.13772 2.14239 2.14624 2.16453 2.18210 2.18963 2.19849 2.20868 2.23317 2.23915 2.24641 2.25002 2.27875 2.28999 2.30146 2.32927 2.33803 2.35879 2.38338 2.40287 2.41479 2.41972 2.42421 2.43872 2.45447 2.45777 2.46304 2.47496 2.49665 2.50835 2.53292 2.55109 2.55795 2.57138 2.58064 2.58740 2.59826 2.60929 2.61549 2.64539 2.65784 2.66182 2.67441 2.69408 2.69675 2.70236 2.71021 2.72109 2.73112 2.73761 2.75301 2.75596 2.76932 2.77092 2.78018 2.78376 2.79608 2.79898 2.80405 2.81864 2.82367 2.82795 2.83438 2.84274 2.84863 2.85736 2.86102 2.87542 2.88175 2.89081 2.89295 2.90152 2.90879 2.91633 2.92800 2.94076 2.94309 2.95481 2.96561 2.97948 2.98853 3.01529 3.02308 3.03395 3.04490 3.04726 3.07123 3.08298 3.10784 3.13547 3.15082 3.17070 3.18010 3.20442 3.22495 3.28040 3.31064 3.34141 3.34740 3.35651 3.36288 3.36941 3.39789 3.40966 3.44090 3.49610 3.50205 3.51857 3.52392 3.52746 3.54732 3.57427 3.60309 3.61082 3.65376 3.67978 3.71207 3.73407 3.73812 3.74522 3.74962 3.76115 3.76522 3.77356 3.77756 3.78443 3.78714 3.79810 3.81683 3.85693 3.88732 3.90679 3.91851 3.92426 3.94270 3.96101 3.96289 3.97871 4.00149 4.02832 4.04276 4.05137 4.07682 4.10222 4.10465 4.11044 4.15400 4.16287 4.16378 4.18302 4.20769 4.26171 4.30729 4.50022 4.70349 4.80344 4.84225 4.85194 4.90116 4.90300 4.91060 4.92418 4.98159 5.07785 5.11304 5.13581 5.29826 5.33633 5.79497 5.81853 6.32104 6.33081 6.35197 6.36893 6.37968 6.38457 6.44095 6.47360 6.48155 6.71201 6.74099 6.74871 23.50219 23.56861 23.63893 23.84503 23.85276 23.89199 23.89861 23.90993 23.92499 23.94763 23.95309 23.95835 23.96352 24.04751 24.07041 24.08988 24.09355 24.18115 24.18839 35.56023 35.65195 50.02332 50.03603 66.74894 66.76987 66.80785 66.81934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.150899 -0.091056 -0.115064 -0.195038 -0.477853 -0.372407 0.001880 -0.019859 0.443988 -0.001719 -0.874945 0.117437 0.706493 -0.405000 -0.197908 -0.504032 -0.374922 -0.328912 -0.210150 -0.544317 0.833890 0.846946 -1.063515 0.508485 0.104298 -0.528850 -0.214373 0.228550 0.262300 0.193318 0.188819 0.176399 0.183676 0.179275 0.157138 0.337070 0.166876 0.171512 0.182765 0.171002 0.163037 0.166900 0.178765 -0.00000 3.3094 6.3019 1.6107 7.2980 -147.6228 -136.8587 -160.7010 31.6070 4.0753 3.0820 0.7714 11.5355 -12.3068 31.6070 4.0753 3.0820 17.4992 98.5985 -29.2829 -5.5443 -50.1919 52.3038 24.7843 1.5119 25.2798 -2.2336 -9011.9360 -4161.7178 -895.6203 356.9289 208.0428 56.2632 -23.3786 -9.0976 48.1532 -2427.4543 -1862.8033 -908.4991 12.2529 -50.3710 -5.8095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-05-05T00:00:00.000 0 Wavefunction tetflupyrolimet CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1393.4966411 RMSD=6.177e-09 Dipole=-1.2866915,-0.1452067,-2.5626989 Quadrupole=0.9106239,-9.6508771,8.7402532,-1.7241674,23.6051833,0.2769689 PG=C01 [X(C19H16F4N2O2)] 0 -4.847848011 -0.1128050187 2.7788290721 0 -2.8906089795 -0.9946002642 3.1151486135 0 -3.0538844634 1.0979835801 2.559490394 0 4.5670901167 1.7948340337 -0.0812236952 0 1.9141012613 1.8737225284 -2.4486451833 0 0.8037358373 -1.3596008674 0.0343513864 0 0.0666179175 1.0956497979 -3.5809167465 0 2.2828391559 0.3891166511 -0.0943983092 0 -0.9128314756 -0.3266514036 -1.9681676136 0 0.188996865 0.5261167002 -1.3218511225 0 -1.1961892432 0.4223926487 -3.2910903833 0 0.8540522396 1.2405545378 -2.5035654034 0 -2.1655108591 -0.6003874069 -1.1612671428 0 1.1265348565 -0.2599951318 -0.4027815739 0 0.2788604524 1.78598202 -4.8406122273 0 -2.3067148627 -0.22855381 0.174421036 0 -3.2298587677 -1.2740354265 -1.779297534 0 -3.4884822621 -0.5116787153 0.8646364988 0 -4.4031992628 -1.5571465783 -1.0882896042 0 -4.5426154534 -1.1771430025 0.2454876388 0 3.3150364482 -0.0306535786 0.7594976338 0 -3.5771633708 -0.1316372748 2.3129527593 0 4.4970097225 0.7207390653 0.7608519491 0 3.2537058282 -1.1243775354 1.6344964447 0 5.579765338 0.4344252573 1.5657732137 0 4.3395111174 -1.4290503428 2.4548633534 0 5.5010980891 -0.6605769929 2.4271242279 0 -0.4654603684 -1.2920743378 -2.2236283408 0 -0.2362573119 1.3370944233 -0.7155231489 0 -1.4643357803 -0.2500283971 -4.1071160474 0 -1.9965401091 1.1622146533 -3.1728136931 0 0.1318630793 1.0911041099 -5.6704915722 0 1.2963963363 2.1729368077 -4.8706598926 0 -0.4257464316 2.6177647734 -4.9449257485 0 -3.1369974078 -1.5844512908 -2.8146251741 0 2.4680973521 1.2200626515 -0.6560293135 0 -5.212715073 -2.0776806925 -1.5869574981 0 -5.4528648932 -1.3959464777 0.7889077103 0 2.3595628821 -1.7267172369 1.6675540945 0 6.4605411411 1.0629059585 1.510374842 0 4.2684255946 -2.2799566978 3.1226103862 0 6.3407787179 -0.9037759261 3.067178702 0 -1.5048162603 0.2733096496 0.6991569908 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H16F4N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8478,-.1128,2.7788;-2.8906,-.9946,3.1151;-3.0539,1.098,2.5595;4.5671,1.7948,-.0812;1.9141,1.8737,-2.4486;.8037,-1.3596,.0344;.0666,1.0957,-3.5809;2.2828,.3891,-.0944;-.9128,-.3267,-1.9682;.189,.5261,-1.3219;-1.1962,.4224,-3.2911;.8541,1.2406,-2.5036;-2.1655,-.6004,-1.1613;1.1265,-.26,-.4028;.2789,1.786,-4.8406;-2.3067,-.2286,.1744;-3.2299,-1.274,-1.7793;-3.4885,-.5117,.8646;-4.4032,-1.5571,-1.0883;-4.5426,-1.1771,.2455;3.315,-.0307,.7595;-3.5772,-.1316,2.313;4.497,.7207,.7609;3.2537,-1.1244,1.6345;5.5798,.4344,1.5658;4.3395,-1.429,2.4549;5.5011,-.6606,2.4271;-.4655,-1.2921,-2.2236;-.2363,1.3371,-.7155;-1.4643,-.25,-4.1071;-1.9965,1.1622,-3.1728;.1319,1.0911,-5.6705;1.2964,2.1729,-4.8707;-.4257,2.6178,-4.9449;-3.137,-1.5845,-2.8146;2.4681,1.2201,-.656;-5.2127,-2.0777,-1.587;-5.4529,-1.3959,.7889;2.3596,-1.7267,1.6676;6.4605,1.0629,1.5104;4.2684,-2.28,3.1226;6.3408,-.9038,3.0672;-1.5048,.2733,.6992; oldchk=/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/ #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 tetflupyrolimet CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 717 A 690 A 690 1100 717 98 98 2461.2886932150 43 43 43 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 -0.0458952459 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172892 0.000000 2.175413 2.171249 0.000000 10.022976 8.579919 8.095568 0.000000 8.774778 7.891028 7.096765 3.556580 0.000000 6.405237 4.824181 5.224680 4.911889 4.225229 0.000000 8.127651 7.612597 6.887826 5.743776 2.302310 4.431903 0.000000 7.704159 6.243431 6.002186 2.682167 2.807579 2.293978 4.191257 0.000000 6.169608 5.495258 5.207051 6.171774 3.614423 2.832608 2.362884 3.773016 0.000000 6.526378 5.611018 5.090002 4.724034 2.462050 2.402732 2.332964 2.430964 1.535892 0.000000 7.103870 6.776343 6.175496 6.738118 3.534116 4.270101 1.460122 4.724784 1.546442 2.409855 0.000000 7.889673 7.112549 6.397408 4.467842 1.235970 3.633781 1.342288 2.927536 2.421707 1.532700 2.343731 0.000000 4.791349 4.355330 4.185416 7.227136 4.941841 3.289732 3.703194 4.680293 1.515000 2.615054 2.553784 3.782670 0.000000 6.770344 5.390076 5.300478 4.020341 3.059178 1.226547 3.614103 1.361428 2.571749 1.530241 3.768691 2.595995 3.395399 0.000000 9.377868 9.003961 8.145063 6.406307 2.898830 5.825415 1.452046 5.337950 3.759560 3.738585 2.536960 2.467818 5.020686 4.959729 0.000000 3.640563 3.094453 2.829579 7.169982 5.395862 3.312671 4.635600 4.638727 2.557972 3.006150 3.696859 4.395491 1.393650 3.481574 5.991170 0.000000 4.974220 4.914141 4.947982 8.549493 6.067679 4.423407 4.441621 5.999567 2.510343 3.890807 3.049459 4.850367 1.403068 4.679876 5.571935 2.400467 0.000000 2.381409 2.378123 2.377481 8.432491 6.771697 4.453255 5.914828 5.919403 3.833144 4.402454 4.837061 5.768250 2.421241 4.792502 7.212626 1.397545 2.763777 0.000000 4.151920 4.502586 4.709211 9.628917 7.316400 5.330246 5.764528 7.034122 3.804073 5.048049 4.365297 6.121179 2.434741 5.721056 6.868633 2.784752 1.390817 2.396587 0.000000 2.764742 3.316233 3.570312 9.587811 7.632517 5.353629 6.407183 7.011100 4.335774 5.267428 5.124887 6.521240 2.821743 5.779332 7.608886 2.429840 2.415051 1.391900 1.393844 0.000000 8.409348 6.707333 6.713937 2.367880 3.985153 2.932332 5.537145 1.403844 5.040103 3.796594 6.079776 4.280186 5.835266 2.488580 6.624180 5.655578 7.129315 6.821313 8.081811 7.957471 0.000000 1.353527 1.363664 1.358885 8.704725 7.539779 5.088438 7.037121 6.356583 5.046255 5.275263 6.114024 6.687109 3.779245 5.432906 8.349831 2.489327 4.262887 1.499972 3.779267 2.509899 7.065822 0.000000 9.596530 7.941159 7.771320 1.366632 4.278044 4.300685 6.214490 2.396660 6.149061 4.788998 6.994266 4.919123 7.058973 3.698105 7.092526 6.894616 8.374723 8.080700 9.371329 9.251075 1.400590 8.266065 0.000000 8.244268 6.321533 6.751311 3.631869 5.239770 2.935668 6.502814 2.494459 5.565572 4.566899 6.815825 5.336178 6.120357 3.069612 7.697203 5.818299 7.328915 6.813603 8.138123 7.919265 1.402004 6.935893 2.390296 0.000000 10.512187 8.728684 8.715945 2.364069 5.623542 5.326748 7.571026 3.691605 7.431136 6.116140 8.336836 6.288221 8.276285 4.918200 8.424255 8.035669 9.576942 9.144387 10.519981 10.334549 2.448546 9.204784 1.379215 2.800918 0.000000 9.286820 7.273195 7.814035 4.108158 6.390252 4.285488 7.814241 3.746247 6.954537 5.942476 8.190714 6.622781 7.488551 4.456012 8.947026 7.128389 8.674532 8.040390 9.434263 9.156253 2.424732 8.023538 2.741546 1.394561 2.408579 0.000000 10.369399 8.426488 8.734860 3.632248 6.562191 5.317820 8.289419 4.221033 7.782582 6.609196 8.872680 7.037118 8.465050 5.225480 9.277791 8.137767 9.710815 9.125574 10.547847 10.290897 2.820753 9.094374 2.385936 2.427785 1.395401 1.393056 0.000000 6.754301 5.871318 5.940584 6.280563 3.966764 2.591118 2.797600 3.861758 1.094277 2.132448 2.147752 2.869440 2.120664 2.629661 4.108169 3.204986 2.799938 4.391476 4.106707 4.767907 4.978190 5.622266 6.130632 5.361478 7.340648 6.707816 7.591318 0.000000 5.964853 5.211183 4.326882 4.866622 2.813490 2.985978 2.891455 2.762301 2.189731 1.098253 2.896842 2.096471 2.770297 2.122665 4.181292 2.744094 4.112331 4.061014 5.087140 5.078351 4.081435 4.742414 4.996338 4.874554 6.312309 6.216153 6.839896 3.039645 0.000000 7.673541 7.399307 6.984801 7.534412 4.321421 4.850469 2.105126 5.527362 2.210233 3.330707 1.090849 3.188751 3.048348 4.520487 2.778865 4.363671 3.095868 5.374379 4.411212 5.411146 6.824548 6.759833 7.757393 7.482681 9.070254 8.839361 9.559399 2.373002 3.940817 0.000000 6.721435 6.707435 5.829358 7.282814 4.040270 4.948435 2.104186 5.327984 2.200527 2.933812 1.096306 2.929148 2.679858 4.410142 2.889305 3.637915 3.065661 4.618313 4.187144 4.862086 6.715568 5.853722 7.604920 7.476886 8.965728 8.861769 9.533963 3.044453 3.027781 1.774991 0.000000 9.881191 9.522236 8.825057 7.169825 3.764194 6.245206 2.090598 6.017666 4.099832 4.385561 2.805788 3.251663 5.335932 5.528436 1.092320 6.469247 5.660075 7.640924 6.969691 7.873659 7.261935 8.887483 7.781636 8.247249 9.081541 9.490884 9.872611 4.232871 4.974710 2.605884 3.282309 0.000000 10.074276 9.557062 8.676843 5.811979 2.517388 6.064707 2.082388 5.193049 4.421888 4.066005 3.431097 2.582274 5.782363 5.090181 1.089044 6.648489 6.474961 7.936992 7.791357 8.455298 6.374119 8.981477 6.638278 7.551185 7.924477 8.711954 8.886280 4.702895 4.506975 3.751720 3.840270 1.779390 0.000000 9.309532 9.170034 8.095252 7.018634 3.501414 6.490321 2.102327 5.985894 4.215202 4.228424 2.854542 3.081369 5.263018 5.596620 1.095087 6.152015 5.747204 7.274942 6.937122 7.634810 7.317651 8.376601 7.770980 8.416103 9.122628 9.687170 10.011100 4.763809 4.423106 3.163041 2.779640 1.779906 1.780214 0.000000 6.031541 5.964130 6.006953 8.845565 6.132414 4.867916 4.246563 6.377243 2.691740 4.212494 2.832168 4.899581 2.155403 5.074336 5.208889 3.385591 1.084843 3.848552 2.141086 3.392043 7.537731 5.347567 8.739337 7.800477 9.962214 9.148215 10.146239 2.751703 4.621250 2.499803 2.995516 5.099021 6.164432 5.435778 0.000000 8.191327 6.916809 6.391146 2.250896 1.986871 3.146647 3.786496 1.019912 3.942678 2.473697 4.583320 2.453355 5.003961 2.013578 4.756444 5.058356 6.320519 6.386877 7.423911 7.463874 2.070100 6.869288 2.524552 3.370473 3.903346 4.494179 4.716114 4.168208 2.707539 5.434629 5.125479 5.533485 4.477049 5.359341 6.628870 0.000000 4.801454 5.354908 5.651409 10.625827 8.194364 6.272317 6.474354 8.030950 4.658371 6.002377 5.028610 6.975423 3.413072 6.700175 7.461338 3.868664 2.148153 3.381664 1.083947 2.148920 9.078476 4.655257 10.374108 9.108613 11.520765 10.392404 11.528522 4.853757 6.097968 4.872562 4.832768 7.435117 8.439134 7.499215 2.461513 8.410506 0.000000 2.443826 3.483910 3.887127 10.551668 8.685889 6.302042 7.467805 7.987978 5.418188 6.322992 6.170254 7.587405 3.904202 6.782257 8.641113 3.411548 3.398867 2.155566 2.156769 1.082467 8.873612 2.727535 10.172568 8.751751 11.210384 9.933133 11.100172 5.827552 6.078307 6.418142 5.846846 8.893731 9.503692 8.617346 4.287683 8.465990 2.483379 0.000000 7.469030 5.495073 6.170891 4.509182 5.486775 2.285328 6.385123 2.754472 5.087949 4.327027 6.469173 5.335682 5.454094 2.820979 7.682747 5.123289 6.582351 6.026660 7.304682 7.068548 2.148052 6.181063 3.373549 1.078609 3.879510 2.151431 3.403358 4.828144 4.669505 7.081640 7.123954 8.170048 7.686733 8.387930 7.093824 3.754242 8.249510 7.868638 0.000000 11.439884 9.708380 9.572156 2.579547 6.082876 6.328241 8.173407 4.525758 8.270293 6.902312 9.060345 6.897535 9.182210 5.819094 8.892190 8.961999 10.497004 10.093531 11.473386 11.299877 3.413779 10.140344 2.129394 3.883736 1.083431 3.405976 2.175168 8.213295 7.062359 9.802228 9.667696 9.571719 8.283608 9.566057 10.854809 4.545065 12.478849 12.185882 4.962331 0.000000 9.376629 7.273512 8.083552 5.192078 7.337219 4.731646 8.601580 4.627705 7.521758 6.653497 8.848744 7.463632 7.910000 5.136157 9.790884 7.492166 9.014702 8.270119 9.667017 9.334264 3.398914 8.174600 3.825484 2.139977 3.392819 1.083965 2.150715 7.208873 6.935885 9.447439 9.525267 10.285613 9.620478 10.540781 9.517079 5.456137 10.588341 10.036490 2.463132 4.310383 0.000000 11.220256 9.231959 9.618965 4.510089 7.598308 6.329665 9.357348 5.304151 8.848878 7.691072 9.949482 8.107744 9.504144 6.296302 10.320601 9.143474 10.734176 10.080640 11.538105 11.246552 3.904209 9.976504 3.370115 3.410464 2.150382 2.157757 1.083457 8.629502 7.911241 10.621568 10.616812 10.903076 9.895516 11.062591 11.175293 5.776732 12.510885 12.021763 4.299565 2.511139 2.488291 0.000000 3.956006 3.060234 2.557448 6.308096 4.915178 2.904785 4.632999 3.871624 2.797324 2.649035 4.004941 4.093563 2.158945 2.902187 6.013212 1.081784 3.393050 2.139748 3.866026 3.396741 4.829805 2.657619 6.018797 5.046972 7.139207 6.335353 7.276046 3.474674 2.177659 4.834851 4.003012 6.627211 6.517533 6.206169 4.296738 4.303128 4.949948 4.287372 4.457727 8.045400 6.761850 8.279276 0.000000 C19H16F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8495,-2.7204,-1.0628;2.9934,-3.3046,-.0957;2.9401,-2.2545,-1.9954;-4.7045,.3037,-1.2521;-2.0674,2.6789,-1.0207;-.6344,-.4883,1.381;-.1459,3.6301,-.1817;-2.2867,.0272,-.1245;.9713,1.7431,.6983;-.2149,1.2981,-.17;1.1791,3.2142,.2692;-.9472,2.6025,-.504;2.2433,.9223,.6389;-1.0684,.195,.4595;-.4251,5.0144,-.5193;2.3414,-.2798,-.0594;3.3736,1.3824,1.3313;3.5442,-.9912,-.0741;4.568,.67,1.3172;4.6635,-.5283,.6117;-3.2721,-.9261,.1771;3.5889,-2.3018,-.8024;-4.5257,-.7718,-.4282;-3.1001,-2.0385,1.0128;-5.5752,-1.6464,-.2383;-4.1507,-2.9326,1.217;-5.3857,-2.7455,.6002;.6273,1.7467,1.7371;.1222,.9163,-1.143;1.5179,3.8487,1.0893;1.898,3.2969,-.5544;-.2045,5.6542,.3381;-1.4773,5.1145,-.7821;.1896,5.3332,-1.3677;3.3164,2.3092,1.8922;-2.5556,.7692,-.7705;5.4286,1.0457,1.8586;5.59,-1.0879,.5982;-2.1483,-2.1965,1.4951;-6.5163,-1.4601,-.7418;-3.9936,-3.7849,1.8679;-6.1974,-3.4442,.764;1.4903,-.6851,-.59; 0.2307309 0.1146338 0.0845547 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= 690 RedAO= T EigKep= 1.08D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 7.05D-07 NBFU= 687 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= 704 699 700 704 704 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.49664111801 -1393.49664112 1 1.388234951753e+03 -8.189722228583e+03 2.946745661212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323579180 LenY= 11323064374 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 4.8117 257.67 0.0987 0.000 98 99 0.66515 98 100 -0.18528 98 102 -0.10327 -1393.31981435 2 Singlet-A 4.8735 254.41 0.2135 0.000 96 100 0.20222 96 102 -0.10412 98 99 0.23212 98 100 0.54158 98 102 0.28684 3 Singlet-A 5.0756 244.28 0.3249 0.000 95 99 0.12019 96 99 -0.13114 96 100 0.32986 98 100 -0.37121 98 102 0.43664 4 Singlet-A 5.1584 240.35 0.0072 0.000 94 99 0.16933 94 101 -0.31520 95 99 0.52318 95 101 0.14205 96 99 -0.10060 97 99 -0.11579 98 100 0.12844 98 102 -0.10021 5 Singlet-A 5.2107 237.94 0.0049 0.000 92 99 -0.10486 92 100 0.25753 93 99 -0.16616 93 100 0.35810 95 100 0.23754 96 100 -0.10257 97 99 0.20068 97 100 -0.30706 6 Singlet-A 5.2800 234.82 0.0117 0.000 98 101 0.69477 7 Singlet-A 5.3842 230.27 0.0039 0.000 92 100 -0.10773 93 100 -0.13389 95 99 0.10424 95 100 -0.10307 97 99 0.65851 8 Singlet-A 5.5816 222.13 0.0054 0.000 92 100 0.11587 93 99 -0.10342 93 100 0.10610 95 100 0.25297 96 99 0.14538 97 100 0.59164 9 Singlet-A 5.6169 220.74 0.0050 0.000 95 99 0.13846 96 99 0.65820 97 100 -0.10622 10 Singlet-A 5.6923 217.81 0.0152 0.000 96 100 -0.13620 98 103 0.65282 98 105 0.11641 PT25980.900S Fri May 5 04:57:46 2023 -24.72141 -24.71903 -24.71581 -24.70085 -19.11144 -19.10951 -14.36018 -14.35887 -10.43579 -10.29657 -10.28821 -10.26550 -10.23650 -10.21405 -10.20778 -10.20476 -10.20068 -10.20011 -10.19942 -10.19206 -10.19163 -10.18688 -10.18627 -10.18589 -10.18201 -10.18132 -10.17936 -1.32322 -1.23771 -1.23687 -1.23229 -1.06501 -1.05562 -0.96726 -0.95608 -0.88560 -0.86707 -0.83323 -0.79570 -0.77481 -0.76175 -0.75853 -0.73405 -0.71342 -0.70943 -0.66673 -0.64662 -0.63840 -0.62850 -0.61172 -0.60220 -0.59273 -0.58552 -0.57300 -0.56417 -0.55306 -0.53126 -0.52173 -0.51149 -0.50720 -0.49476 -0.48620 -0.48374 -0.48270 -0.48062 -0.47289 -0.47147 -0.47001 -0.45212 -0.44773 -0.44492 -0.44343 -0.44221 -0.43747 -0.42824 -0.42349 -0.42084 -0.41932 -0.41426 -0.40795 -0.39810 -0.39694 -0.38785 -0.37992 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0.31302 0.31541 0.31704 0.31974 0.32294 0.32500 0.33183 0.33723 0.33932 0.34248 0.34611 0.34808 0.35183 0.35605 0.35985 0.36225 0.36347 0.37110 0.37404 0.37893 0.38168 0.38361 0.38556 0.38952 0.39274 0.39879 0.40430 0.40586 0.40925 0.41533 0.42345 0.43095 0.43275 0.43581 0.43820 0.44792 0.45310 0.45832 0.46237 0.47149 0.47790 0.48441 0.48568 0.49192 0.50557 0.50838 0.51201 0.52091 0.52347 0.52805 0.52945 0.53773 0.53956 0.54140 0.54367 0.54908 0.55943 0.56221 0.56784 0.56802 0.57398 0.58264 0.58490 0.58898 0.59899 0.60157 0.60808 0.61230 0.62124 0.62214 0.63450 0.63834 0.64408 0.64865 0.65252 0.65935 0.66249 0.66305 0.66957 0.66983 0.67408 0.67690 0.68264 0.68759 0.69710 0.70325 0.71058 0.71625 0.71802 0.72558 0.72696 0.73038 0.73636 0.73664 0.74350 0.75086 0.75285 0.75592 0.76143 0.76852 0.77080 0.77580 0.78261 0.79123 0.79883 0.80080 0.80602 0.81518 0.82484 0.83160 0.83872 0.84138 0.84860 0.84990 0.85586 0.86891 0.87630 0.88495 0.88908 0.90196 0.90621 0.92415 0.93201 0.93402 0.93824 0.94591 0.95188 0.95551 0.96491 0.97720 0.98843 0.99677 1.00185 1.00856 1.01400 1.01910 1.02894 1.04049 1.04503 1.05128 1.06235 1.06999 1.07730 1.09051 1.09144 1.09876 1.10274 1.11517 1.12618 1.13023 1.13279 1.15855 1.16554 1.18569 1.19022 1.19617 1.19820 1.21591 1.22952 1.23696 1.25170 1.25494 1.26986 1.28110 1.29237 1.31403 1.32047 1.33803 1.34400 1.35514 1.37158 1.38293 1.38894 1.39680 1.40201 1.41807 1.42347 1.43259 1.43323 1.43935 1.44206 1.44984 1.45854 1.46872 1.47284 1.47652 1.48509 1.48879 1.49277 1.49489 1.50362 1.51883 1.52170 1.52341 1.52825 1.53387 1.53876 1.54413 1.55301 1.56058 1.56218 1.56779 1.56981 1.57567 1.57852 1.58033 1.58749 1.59526 1.60013 1.61375 1.61909 1.62675 1.64041 1.64586 1.65521 1.65684 1.66254 1.66842 1.68068 1.69209 1.69332 1.70212 1.71197 1.72474 1.72770 1.73565 1.74663 1.74955 1.75163 1.76103 1.76612 1.78004 1.79198 1.79763 1.81185 1.82039 1.83246 1.84760 1.85304 1.85508 1.87898 1.88171 1.88790 1.89913 1.90321 1.90906 1.91990 1.92313 1.93561 1.93895 1.94542 1.95268 1.96025 1.96857 1.97031 1.98814 1.98894 1.99132 1.99848 2.01338 2.02791 2.03857 2.04515 2.04873 2.06077 2.06495 2.07626 2.08406 2.10010 2.10173 2.11120 2.12555 2.13772 2.14239 2.14624 2.16453 2.18210 2.18963 2.19849 2.20868 2.23317 2.23915 2.24641 2.25002 2.27875 2.28999 2.30146 2.32927 2.33803 2.35879 2.38338 2.40287 2.41479 2.41972 2.42421 2.43872 2.45447 2.45777 2.46304 2.47496 2.49665 2.50835 2.53292 2.55109 2.55795 2.57138 2.58064 2.58740 2.59826 2.60929 2.61549 2.64539 2.65784 2.66182 2.67441 2.69408 2.69675 2.70236 2.71021 2.72109 2.73112 2.73761 2.75301 2.75596 2.76932 2.77092 2.78018 2.78376 2.79608 2.79898 2.80405 2.81864 2.82367 2.82795 2.83438 2.84274 2.84863 2.85736 2.86102 2.87542 2.88175 2.89081 2.89295 2.90152 2.90879 2.91633 2.92800 2.94076 2.94309 2.95481 2.96561 2.97948 2.98853 3.01529 3.02308 3.03395 3.04490 3.04726 3.07123 3.08298 3.10784 3.13547 3.15082 3.17070 3.18010 3.20442 3.22495 3.28040 3.31064 3.34141 3.34740 3.35651 3.36288 3.36941 3.39789 3.40966 3.44090 3.49610 3.50205 3.51857 3.52392 3.52746 3.54732 3.57427 3.60309 3.61082 3.65376 3.67978 3.71207 3.73407 3.73812 3.74522 3.74962 3.76115 3.76522 3.77356 3.77756 3.78443 3.78714 3.79810 3.81683 3.85693 3.88732 3.90679 3.91851 3.92426 3.94270 3.96101 3.96289 3.97871 4.00149 4.02832 4.04276 4.05137 4.07682 4.10222 4.10465 4.11044 4.15400 4.16287 4.16378 4.18302 4.20769 4.26171 4.30729 4.50022 4.70349 4.80344 4.84225 4.85194 4.90116 4.90300 4.91060 4.92418 4.98159 5.07785 5.11304 5.13581 5.29826 5.33633 5.79497 5.81853 6.32104 6.33081 6.35197 6.36893 6.37968 6.38457 6.44095 6.47360 6.48155 6.71201 6.74099 6.74871 23.50219 23.56861 23.63893 23.84503 23.85276 23.89199 23.89861 23.90993 23.92499 23.94763 23.95309 23.95835 23.96352 24.04751 24.07041 24.08988 24.09355 24.18115 24.18839 35.56023 35.65195 50.02332 50.03603 66.74894 66.76987 66.80785 66.81934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.150899 -0.091056 -0.115064 -0.195038 -0.477853 -0.372407 0.001880 -0.019859 0.443988 -0.001719 -0.874945 0.117437 0.706493 -0.405000 -0.197908 -0.504032 -0.374922 -0.328912 -0.210150 -0.544317 0.833890 0.846946 -1.063515 0.508485 0.104298 -0.528850 -0.214373 0.228550 0.262300 0.193318 0.188819 0.176399 0.183676 0.179275 0.157138 0.337070 0.166876 0.171512 0.182765 0.171002 0.163037 0.166900 0.178765 -0.00000 3.3094 6.3019 1.6107 7.2980 -147.6228 -136.8587 -160.7010 31.6070 4.0753 3.0820 0.7714 11.5355 -12.3068 31.6070 4.0753 3.0820 17.4992 98.5985 -29.2829 -5.5443 -50.1919 52.3038 24.7843 1.5119 25.2798 -2.2336 -9011.9360 -4161.7178 -895.6203 356.9289 208.0428 56.2632 -23.3786 -9.0976 48.1532 -2427.4543 -1862.8033 -908.4991 12.2529 -50.3710 -5.8095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-05-05T00:00:00.000 0 Electronic spectrum tetflupyrolimet CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1393.4966411 RMSD=7.044e-09 PG=C01 [X(C19H16F4N2O2)] 0 -4.847848011 -0.1128050187 2.7788290721 0 -2.8906089795 -0.9946002642 3.1151486135 0 -3.0538844634 1.0979835801 2.559490394 0 4.5670901167 1.7948340337 -0.0812236952 0 1.9141012613 1.8737225284 -2.4486451833 0 0.8037358373 -1.3596008674 0.0343513864 0 0.0666179175 1.0956497979 -3.5809167465 0 2.2828391559 0.3891166511 -0.0943983092 0 -0.9128314756 -0.3266514036 -1.9681676136 0 0.188996865 0.5261167002 -1.3218511225 0 -1.1961892432 0.4223926487 -3.2910903833 0 0.8540522396 1.2405545378 -2.5035654034 0 -2.1655108591 -0.6003874069 -1.1612671428 0 1.1265348565 -0.2599951318 -0.4027815739 0 0.2788604524 1.78598202 -4.8406122273 0 -2.3067148627 -0.22855381 0.174421036 0 -3.2298587677 -1.2740354265 -1.779297534 0 -3.4884822621 -0.5116787153 0.8646364988 0 -4.4031992628 -1.5571465783 -1.0882896042 0 -4.5426154534 -1.1771430025 0.2454876388 0 3.3150364482 -0.0306535786 0.7594976338 0 -3.5771633708 -0.1316372748 2.3129527593 0 4.4970097225 0.7207390653 0.7608519491 0 3.2537058282 -1.1243775354 1.6344964447 0 5.579765338 0.4344252573 1.5657732137 0 4.3395111174 -1.4290503428 2.4548633534 0 5.5010980891 -0.6605769929 2.4271242279 0 -0.4654603684 -1.2920743378 -2.2236283408 0 -0.2362573119 1.3370944233 -0.7155231489 0 -1.4643357803 -0.2500283971 -4.1071160474 0 -1.9965401091 1.1622146533 -3.1728136931 0 0.1318630793 1.0911041099 -5.6704915722 0 1.2963963363 2.1729368077 -4.8706598926 0 -0.4257464316 2.6177647734 -4.9449257485 0 -3.1369974078 -1.5844512908 -2.8146251741 0 2.4680973521 1.2200626515 -0.6560293135 0 -5.212715073 -2.0776806925 -1.5869574981 0 -5.4528648932 -1.3959464777 0.7889077103 0 2.3595628821 -1.7267172369 1.6675540945 0 6.4605411411 1.0629059585 1.510374842 0 4.2684255946 -2.2799566978 3.1226103862 0 6.3407787179 -0.9037759261 3.067178702 0 -1.5048162603 0.2733096496 0.6991569908 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H16F4N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;7;8;5;6;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8478,-.1128,2.7788;-2.8906,-.9946,3.1151;-3.0539,1.098,2.5595;4.5671,1.7948,-.0812;1.9141,1.8737,-2.4486;.8037,-1.3596,.0344;.0666,1.0957,-3.5809;2.2828,.3891,-.0944;-.9128,-.3267,-1.9682;.189,.5261,-1.3219;-1.1962,.4224,-3.2911;.8541,1.2406,-2.5036;-2.1655,-.6004,-1.1613;1.1265,-.26,-.4028;.2789,1.786,-4.8406;-2.3067,-.2286,.1744;-3.2299,-1.274,-1.7793;-3.4885,-.5117,.8646;-4.4032,-1.5571,-1.0883;-4.5426,-1.1771,.2455;3.315,-.0307,.7595;-3.5772,-.1316,2.313;4.497,.7207,.7609;3.2537,-1.1244,1.6345;5.5798,.4344,1.5658;4.3395,-1.429,2.4549;5.5011,-.6606,2.4271;-.4655,-1.2921,-2.2236;-.2363,1.3371,-.7155;-1.4643,-.25,-4.1071;-1.9965,1.1622,-3.1728;.1319,1.0911,-5.6705;1.2964,2.1729,-4.8707;-.4257,2.6178,-4.9449;-3.137,-1.5845,-2.8146;2.4681,1.2201,-.656;-5.2127,-2.0777,-1.587;-5.4529,-1.3959,.7889;2.3596,-1.7267,1.6676;6.4605,1.0629,1.5104;4.2684,-2.28,3.1226;6.3408,-.9038,3.0672;-1.5048,.2733,.6992; oldchk=/home/apulgar/almacen/pesticidas/28_herbicides/tetflupyrolimet/gaussian/ #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 tetflupyrolimet CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1359 A 1197 A 1197 1742 1359 98 98 2461.2886932150 43 43 43 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 -0.0458952459 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172892 0.000000 2.175413 2.171249 0.000000 10.022976 8.579919 8.095568 0.000000 8.774778 7.891028 7.096765 3.556580 0.000000 6.405237 4.824181 5.224680 4.911889 4.225229 0.000000 8.127651 7.612597 6.887826 5.743776 2.302310 4.431903 0.000000 7.704159 6.243431 6.002186 2.682167 2.807579 2.293978 4.191257 0.000000 6.169608 5.495258 5.207051 6.171774 3.614423 2.832608 2.362884 3.773016 0.000000 6.526378 5.611018 5.090002 4.724034 2.462050 2.402732 2.332964 2.430964 1.535892 0.000000 7.103870 6.776343 6.175496 6.738118 3.534116 4.270101 1.460122 4.724784 1.546442 2.409855 0.000000 7.889673 7.112549 6.397408 4.467842 1.235970 3.633781 1.342288 2.927536 2.421707 1.532700 2.343731 0.000000 4.791349 4.355330 4.185416 7.227136 4.941841 3.289732 3.703194 4.680293 1.515000 2.615054 2.553784 3.782670 0.000000 6.770344 5.390076 5.300478 4.020341 3.059178 1.226547 3.614103 1.361428 2.571749 1.530241 3.768691 2.595995 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0.2307309 0.1146338 0.0845547 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= 1197 RedAO= T EigKep= 1.09D-06 NBF= 1197 NBsUse= 1190 1.00D-06 EigRej= 9.75D-07 NBFU= 1190 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= 1310 1306 1307 1310 1310 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1393.50126894409 -1393.58693204049 -0.085663096400 -1393.58689660480 0.000035435686 -1393.58751143478 -0.000614829975 -1393.58755953648 -0.000048101700 -1393.58756426318 -0.000004726703 -1393.58756527237 -0.000001009186 -1393.58756531186 -0.000000039492 -1393.58756531891 -0.000000007055 -1393.58756531926 -0.000000000349 -1393.58756531931 -0.000000000051 -1393.58756532 11 1.387776516209e+03 -8.189862848920e+03 2.947253792893e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320904004 LenY= 11319055764 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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8.32193 8.32970 8.34423 8.35072 8.42280 8.45725 8.49435 8.50189 8.51581 8.57341 8.72938 8.88458 8.92733 8.98257 9.05690 9.09429 9.12756 9.37567 9.39204 10.37624 10.56932 10.63982 10.65027 10.85293 10.89613 11.27711 11.31767 11.39724 11.45462 14.42687 14.45226 14.52416 14.53304 14.67557 14.69179 14.84668 14.86801 15.09482 15.10571 19.28770 19.29704 19.31445 19.32913 19.34895 19.35607 19.35877 19.36874 19.37384 19.37676 19.38569 19.40067 19.44528 19.45929 19.46125 19.49989 19.61804 19.74092 19.84271 19.85844 24.03372 24.06617 24.38497 24.39995 24.41747 24.52602 24.56829 24.94010 24.96284 25.00502 25.00867 25.14419 25.18251 25.36810 25.37793 25.41238 25.42905 25.78909 25.80070 36.16430 36.18515 50.44693 50.47148 66.96937 67.03605 67.03846 67.05177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.545902 -0.463717 -0.495688 -0.591421 -0.890707 -0.817344 -0.802532 -0.867652 0.067208 -0.461911 0.017301 1.143131 0.588004 0.887186 -0.162065 -0.607037 -0.282545 0.033666 -0.254071 -0.353548 0.785279 1.650981 0.105115 0.430896 -0.342781 -0.477943 -0.059199 0.144769 0.188569 0.168171 0.141182 0.155016 0.173557 0.149847 0.158713 0.355729 0.154898 0.159308 0.183069 0.164364 0.150999 0.156021 0.163083 -0.00000 3.2404 6.2967 1.4816 7.2349 -147.6067 -136.6933 -159.9426 30.3328 4.0887 3.1501 0.4742 11.3876 -11.8617 30.3328 4.0887 3.1501 18.4070 96.0783 -30.2865 -3.9064 -47.9405 48.8969 24.6176 1.2041 24.4134 -2.6140 -9011.9946 -4165.2151 -891.2665 323.2160 203.6937 40.6120 -20.1426 -9.8585 49.5045 -2425.8324 -1855.5627 -906.9619 13.7711 -48.8013 -9.9782 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-05-05T00:00:00.000 0 Single Point tetflupyrolimetCONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1393.5875653 RMSD=5.769e-09 Dipole=-1.2647928,-0.0938946,-2.5482705 Quadrupole=0.6506292,-9.3258468,8.6752177,-1.540651,22.6778477,0.3304671 PG=C01 [X(C19H16F4N2O2)] 0 -4.847848011 -0.1128050187 2.7788290721 0 -2.8906089795 -0.9946002642 3.1151486135 0 -3.0538844634 1.0979835801 2.559490394 0 4.5670901167 1.7948340337 -0.0812236952 0 1.9141012613 1.8737225284 -2.4486451833 0 0.8037358373 -1.3596008674 0.0343513864 0 0.0666179175 1.0956497979 -3.5809167465 0 2.2828391559 0.3891166511 -0.0943983092 0 -0.9128314756 -0.3266514036 -1.9681676136 0 0.188996865 0.5261167002 -1.3218511225 0 -1.1961892432 0.4223926487 -3.2910903833 0 0.8540522396 1.2405545378 -2.5035654034 0 -2.1655108591 -0.6003874069 -1.1612671428 0 1.1265348565 -0.2599951318 -0.4027815739 0 0.2788604524 1.78598202 -4.8406122273 0 -2.3067148627 -0.22855381 0.174421036 0 -3.2298587677 -1.2740354265 -1.779297534 0 -3.4884822621 -0.5116787153 0.8646364988 0 -4.4031992628 -1.5571465783 -1.0882896042 0 -4.5426154534 -1.1771430025 0.2454876388 0 3.3150364482 -0.0306535786 0.7594976338 0 -3.5771633708 -0.1316372748 2.3129527593 0 4.4970097225 0.7207390653 0.7608519491 0 3.2537058282 -1.1243775354 1.6344964447 0 5.579765338 0.4344252573 1.5657732137 0 4.3395111174 -1.4290503428 2.4548633534 0 5.5010980891 -0.6605769929 2.4271242279 0 -0.4654603684 -1.2920743378 -2.2236283408 0 -0.2362573119 1.3370944233 -0.7155231489 0 -1.4643357803 -0.2500283971 -4.1071160474 0 -1.9965401091 1.1622146533 -3.1728136931 0 0.1318630793 1.0911041099 -5.6704915722 0 1.2963963363 2.1729368077 -4.8706598926 0 -0.4257464316 2.6177647734 -4.9449257485 0 -3.1369974078 -1.5844512908 -2.8146251741 0 2.4680973521 1.2200626515 -0.6560293135 0 -5.212715073 -2.0776806925 -1.5869574981 0 -5.4528648932 -1.3959464777 0.7889077103 0 2.3595628821 -1.7267172369 1.6675540945 0 6.4605411411 1.0629059585 1.510374842 0 4.2684255946 -2.2799566978 3.1226103862 0 6.3407787179 -0.9037759261 3.067178702 0 -1.5048162603 0.2733096496 0.6991569908