Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization lactofen CONF138 octanol EM64L-G16RevC.01 29-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 118 118 780 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H15ClF3NO7)] C1[X(C19H15ClF3NO7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 446.65400959999977 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4997,1.7919,2.4073;-5.2943,-.0178,-.6327;-5.5015,.8474,1.3261;-5.9276,2.0231,-.4229;2.307,-2.0205,.3656;.1917,2.982,-.2114;-.057,-2.8265,-.3433;2.3316,-1.7654,-1.8599;.6089,-4.9077,-.8216;5.9532,.7398,-.067;4.9031,-1.078,-.4468;4.9365,.1183,-.2565;2.4904,.1494,-.4597;2.1577,-3.4347,.2336;1.3066,2.2199,-.2285;3.6824,.8341,-.2543;1.2945,.8477,-.447;2.5038,2.9016,-.0347;2.4054,-1.3181,-.749;-1.0539,2.4308,-.1506;3.6915,2.2077,-.0474;-3.672,1.5526,.0151;2.2794,-4.032,1.6224;-1.5328,1.8838,1.0338;-1.8785,2.5093,-1.2602;.821,-3.8048,-.3868;-2.8432,1.4437,1.1213;-3.1882,2.0746,-1.1787;-5.0984,1.1004,.0795;-1.361,-3.0544,-.9109;-2.1377,-1.7669,-.8112;2.9453,-3.8354,-.41;.3648,.316,-.6118;2.4976,3.9709,.129;4.6188,2.7396,.1085;3.2524,-3.7917,2.0496;2.2004,-5.1163,1.5648;1.5008,-3.6635,2.2905;-1.4957,2.9332,-2.1792;-3.1987,1.0337,2.0565;-3.8217,2.1558,-2.052;-1.8578,-3.8566,-.3621;-1.2538,-3.3683,-1.9508;-1.6658,-.966,-1.3819;-2.2513,-1.4434,.2236;-3.1342,-1.9244,-1.2231; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4977009/Gau-16529.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4977009/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/octanol/CO #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 lactofen CONF138 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 44 45 46 35 19 19 19 16 16 16 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 0 0 0 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 -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 -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 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.7211 1.3401 1.3343 1.3384 1.4281 1.3212 1.3505 1.3635 1.3152 1.4403 1.1999 1.2043 1.2066 1.2118 1.444 1.39 1.3849 1.4982 1.5166 1.5195 1.0932 1.3896 1.3912 1.3891 1.0836 1.3756 1.0818 1.3898 1.3847 1.0804 1.3866 1.3899 1.4977 1.0895 1.0887 1.0901 1.385 1.3823 1.082 1.0813 1.082 1.507 1.0916 1.0915 1.0908 1.0901 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 23 26 32 26 32 32 17 18 18 13 21 21 15 33 33 21 34 34 8 13 13 24 25 25 18 35 35 28 29 29 36 37 38 37 38 38 20 27 27 28 39 39 9 14 14 24 40 40 25 41 41 3 4 22 4 22 22 31 42 43 42 43 43 44 45 46 45 46 46 117.1466 121.775 118.2705 123.8121 118.4345 117.7532 119.3956 124.0349 116.5325 107.2759 111.7709 110.0004 110.3982 109.6932 107.7039 123.5072 115.6015 120.8814 120.028 118.9973 120.9745 119.463 119.4742 121.0623 119.6372 120.0293 120.333 125.3362 111.2317 123.1876 120.7914 119.0415 120.0003 119.6437 120.924 119.4316 120.4404 120.7519 118.8056 110.1082 109.7547 111.7619 107.7743 108.842 108.4989 119.622 120.0346 120.3251 119.9457 119.4774 120.5619 125.1385 113.1135 121.6981 119.3542 121.5489 119.0927 119.9054 121.173 118.92 107.1063 106.5679 111.6112 107.1109 112.648 111.456 107.7823 109.2825 109.3934 111.1032 111.0601 108.1967 111.6947 111.7136 108.8354 108.8987 107.6984 107.8459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 46 171.5356 -67.3161 52.277 2.8264 177.2759 12.9402 -168.2031 74.3947 -110.2992 -3.0061 179.5385 -176.5516 62.5984 -55.6892 -179.5433 0.5876 0.2896 -179.5795 179.6179 -0.5157 -2.676 177.1905 -0.0358 179.7076 -177.9112 1.8322 89.8799 -95.5302 -92.3539 82.236 -59.8689 -178.3516 61.2266 178.1218 59.6391 -60.7827 59.5868 -58.8958 -179.3177 -17.31 165.1357 102.0103 -75.544 -138.2469 44.1988 179.3808 -0.3584 0.5822 -179.157 -179.4677 0.7789 -0.5784 179.6681 -179.6105 0.0962 0.5217 -179.7716 0.0257 -179.6854 179.7784 0.0673 -4.699 173.7471 -179.9603 -1.5142 -173.6982 4.9 1.6458 -179.7559 1.2052 -179.5435 -179.3305 -0.0792 -1.0749 179.3867 179.4505 -0.0879 -108.8036 11.7346 132.1677 70.6693 -168.7925 -48.3594 178.5277 -0.7421 0.088 -179.1818 -0.3596 179.1892 -178.9424 0.6063 62.057 -60.1948 -179.1659 -178.2402 59.5081 -59.463 -57.7562 179.992 61.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 811 A 780 A 1253 811 3427.8849199053 46 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= 780 RedAO= T EigKep= 1.20D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.26D-07 NBFU= 775 Berny optimization. local minimum Step number 66 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00157 0.00228 0.00271 0.00444 0.00502 0.00910 0.01232 0.01405 0.01697 0.01891 0.01901 0.02025 0.02123 0.02185 0.02228 0.02262 0.02304 0.02328 0.02333 0.02356 0.02404 0.02516 0.02552 0.02729 0.02896 0.03403 0.03925 0.04247 0.04717 0.05199 0.05485 0.05645 0.05763 0.05878 0.05909 0.05991 0.06246 0.07746 0.08326 0.09272 0.10809 0.11337 0.11553 0.11988 0.13500 0.15347 0.15496 0.15592 0.15739 0.15927 0.15975 0.15997 0.16017 0.16026 0.16056 0.16123 0.16308 0.19064 0.19710 0.21608 0.22001 0.22436 0.22775 0.23031 0.23692 0.23853 0.23871 0.24284 0.24508 0.24618 0.24686 0.25092 0.25162 0.25313 0.25657 0.26117 0.27173 0.27746 0.28458 0.29045 0.30113 0.30414 0.31144 0.32072 0.32716 0.33138 0.33574 0.34402 0.34576 0.34639 0.34687 0.34811 0.34860 0.34905 0.34977 0.35295 0.35480 0.35649 0.35763 0.35782 0.35860 0.35901 0.36104 0.37252 0.38528 0.40971 0.41817 0.44346 0.44665 0.45096 0.45805 0.46952 0.47864 0.48269 0.48439 0.48981 0.50187 0.50848 0.51723 0.53397 0.53911 0.56761 0.58195 0.59290 0.62310 0.63774 0.88435 0.99775 1.02062 1.04620 1.34969 -9.02435896e-11 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 R46 R47 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 3.30611 2.56920 2.55100 2.56714 2.74115 2.52473 2.58376 2.61591 2.50674 2.76437 2.28421 2.29284 2.32238 2.32727 2.75278 2.64291 2.62581 2.83974 2.87245 2.88480 2.06165 2.63748 2.64110 2.63975 2.04554 2.61005 2.04569 2.63765 2.62792 2.04329 2.62811 2.63829 2.83964 2.06257 2.06251 2.06449 2.62732 2.62270 2.04651 2.04334 2.04700 2.85391 2.06368 2.06263 2.06401 2.06439 2.06527 2.04090 2.09496 2.05482 2.15166 2.06960 2.06191 2.08103 2.17259 2.02945 1.86217 1.95093 1.90100 1.93636 1.94291 1.87121 2.14894 2.02015 2.11407 2.09953 2.07044 2.11296 2.08526 2.08517 2.11269 2.08465 2.08423 2.11430 2.18133 1.94006 2.15749 2.10234 2.07847 2.10080 2.08840 2.09021 2.10450 2.11378 2.09909 2.07011 1.91053 1.91168 1.93071 1.89975 1.90603 1.90485 2.09474 2.09058 2.09779 2.09129 2.07323 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0.00020 0.00002 0.00005 0.00007 0.00009 -0.00007 -0.00011 -0.00007 -0.00010 0.00010 -0.00001 0.00002 -0.00000 0.00000 -0.00006 -0.00004 0.00003 -0.00000 -0.00010 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00005 -0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00004 0.00016 -0.00024 -0.00019 0.00011 -0.00003 -0.00009 0.00001 -0.00006 0.00003 -0.00010 0.00019 -0.00001 -0.00005 0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00011 0.00002 0.00008 -0.00002 -0.00019 0.00020 0.00000 -0.00001 0.00000 0.00008 -0.00025 0.00016 0.00005 -0.00009 0.00004 -0.00007 0.00002 0.00005 0.00004 -0.00007 0.00002 -0.00003 0.00003 -0.00006 0.00005 -0.00003 0.00005 -0.00015 0.00013 0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00028 -0.00028 -0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00015 -0.00008 -0.00004 0.00022 0.00000 0.00004 0.00022 -0.00015 -0.00003 0.00000 -0.00007 0.00001 0.00017 0.00000 -0.00032 0.00008 0.00002 0.00005 -0.00017 -0.00018 -0.00013 0.00013 0.00005 -0.00379 -0.00347 0.00219 0.00227 0.00083 0.00072 0.00151 0.00146 0.00154 0.00346 0.00395 0.00356 0.00404 0.00069 0.00019 0.00204 0.00154 -0.00016 0.00021 -0.00140 -0.00103 -0.00390 -0.00397 -0.00258 -0.00266 -0.00005 -0.00011 -0.00014 -0.00019 -0.00025 -0.00029 -0.00011 -0.00017 -0.00021 0.00159 0.00148 0.00156 0.00145 0.00152 0.00142 0.00027 -0.00011 -0.00006 -0.00044 -0.00006 -0.00041 0.00025 -0.00010 -0.00049 -0.00027 0.00000 0.00023 -0.00022 -0.00045 0.00014 -0.00009 0.00017 0.00018 0.00009 0.00009 0.00009 -0.00020 0.00018 -0.00012 0.00040 -0.00004 -0.00053 -0.00097 -0.00013 0.00002 0.00078 0.00093 0.00900 0.00879 0.00910 0.00810 0.00789 0.00820 -0.00037 0.00006 -0.00037 0.00006 -0.00016 -0.00031 0.00014 -0.00001 0.00083 0.00061 0.00076 0.00079 0.00058 0.00072 0.00076 0.00054 0.00068 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 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0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 3.30611 2.56920 2.55100 2.56714 2.74115 2.52473 2.58376 2.61591 2.50674 2.76437 2.28421 2.29284 2.32238 2.32727 2.75278 2.64291 2.62581 2.83974 2.87245 2.88480 2.06165 2.63748 2.64110 2.63975 2.04554 2.61005 2.04569 2.63765 2.62793 2.04329 2.62812 2.63829 2.83964 2.06257 2.06251 2.06449 2.62732 2.62270 2.04651 2.04334 2.04700 2.85391 2.06368 2.06263 2.06401 2.06439 2.06527 2.04090 2.09496 2.05482 2.15166 2.06959 2.06190 2.08103 2.17259 2.02945 1.86217 1.95093 1.90100 1.93636 1.94291 1.87121 2.14894 2.02015 2.11407 2.09953 2.07044 2.11296 2.08526 2.08516 2.11269 2.08465 2.08423 2.11430 2.18133 1.94006 2.15749 2.10235 2.07846 2.10080 2.08840 2.09021 2.10450 2.11379 2.09909 2.07011 1.91053 1.91168 1.93071 1.89975 1.90603 1.90485 2.09474 2.09058 2.09779 2.09129 2.07322 2.11867 2.18402 1.97587 2.12268 2.07713 2.11358 2.09243 2.08555 2.10334 2.09429 1.86246 1.85009 1.95080 1.86483 1.97330 1.95474 1.86363 1.88447 1.88827 1.96357 1.95953 1.90119 1.93548 1.93621 1.90945 1.90003 1.88926 1.89229 2.98401 -1.17949 0.88492 0.03110 3.07575 0.07477 -3.07444 1.49822 -1.70345 -0.04850 3.13028 -3.01556 1.15222 -0.90287 -2.93230 0.23304 0.21685 -2.90099 -3.11599 0.00126 0.04193 -3.12399 -0.00122 -3.13050 3.12536 -0.00392 1.32915 -1.90782 -1.79655 1.24967 -1.04849 -3.13015 1.05263 3.10579 1.02413 -1.07627 1.02345 -1.05821 3.12457 -0.30140 2.87590 1.77483 -1.33106 -2.38350 0.79380 3.13526 -0.01884 0.00168 3.13076 -3.13629 0.00110 -0.00214 3.13524 3.11592 -0.01170 -0.00173 -3.12935 0.00214 3.12964 -3.13518 -0.00767 -0.08011 3.07524 3.12233 -0.00550 -3.08221 0.06128 -0.00064 -3.14034 -0.00368 -3.13505 3.11575 -0.01562 -0.00238 3.13688 -3.12217 0.01709 -2.05265 0.04936 2.15735 1.06734 -3.11384 -1.00585 -3.12028 0.01122 0.00758 3.13908 0.00453 -3.13474 -3.13901 0.00490 1.07973 -1.03394 -3.12080 -3.13911 1.03040 -1.05646 -0.98696 -3.10064 1.09569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000099 0.000018 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.246297e-11 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 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.7495 1.3596 1.3499 1.3585 1.4506 1.336 1.3673 1.3843 1.3265 1.4628 1.2088 1.2133 1.229 1.2315 1.4567 1.3986 1.3895 1.5027 1.52 1.5266 1.091 1.3957 1.3976 1.3969 1.0825 1.3812 1.0825 1.3958 1.3906 1.0813 1.3907 1.3961 1.5027 1.0915 1.0914 1.0925 1.3903 1.3879 1.083 1.0813 1.0832 1.5102 1.0921 1.0915 1.0922 1.0924 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 23 26 32 26 32 32 17 18 18 13 21 21 15 33 33 21 34 34 8 13 13 24 25 25 18 35 35 28 29 29 36 37 38 37 38 38 20 27 27 28 39 39 9 14 14 24 40 40 25 41 41 3 4 22 4 22 22 31 42 43 42 43 43 44 45 46 45 46 46 116.9349 120.0325 117.7325 123.281 118.5791 118.1385 119.2344 124.4804 116.2791 106.6947 111.7802 108.9192 110.9454 111.3207 107.2125 123.1252 115.7459 121.1274 120.2944 118.6277 121.0636 119.4766 119.4712 121.0484 119.4415 119.4174 121.1407 124.9809 111.157 123.6149 120.4551 119.0875 120.3671 119.6564 119.76 120.5788 121.1109 120.2688 118.6085 109.4654 109.5313 110.6214 108.8474 109.2072 109.1398 120.0197 119.7813 120.1944 119.8219 118.7871 121.3909 125.1352 113.2093 121.6206 119.0107 121.0995 119.8872 119.4934 120.5127 119.9937 106.7109 106.0023 111.7725 106.8472 113.0617 111.9987 106.7782 107.9719 108.1899 112.5047 112.2726 108.9301 110.8946 110.937 109.4035 108.8637 108.2468 108.4203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 170.9716 -67.5797 50.7026 1.7817 176.2277 4.2825 -176.1532 85.8433 -97.5988 -2.7778 179.3526 -172.7788 66.0174 -51.7305 -168.009 13.3522 12.4248 -166.214 -178.533 0.0722 2.4033 -178.9915 -0.0697 -179.3641 179.0695 -0.2249 76.1542 -109.31 -102.9346 71.6012 -60.0737 -179.3439 60.3118 177.9491 58.6789 -61.6654 58.6396 -60.6306 179.0251 -17.2694 164.7766 101.6898 -76.2642 -136.5648 45.4812 179.6378 -1.0792 0.0964 179.3794 -179.6966 0.0625 -0.123 179.6361 178.5288 -0.6706 -0.0992 -179.2985 0.1225 179.3151 -179.6324 -0.4398 -4.59 176.1985 178.8963 -0.3152 -176.5975 3.5109 -0.0365 -179.928 -0.2109 -179.6252 178.5196 -0.8947 -0.1361 179.7302 -178.8873 0.9791 -117.6068 2.829 123.6081 61.1551 -178.409 -57.6299 -178.7791 0.6424 0.4343 179.8558 0.2592 -179.6078 -179.8521 0.2808 61.8631 -59.2416 -178.8097 -179.8589 59.0364 -60.5318 -56.5498 -177.6544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0567925916 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 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4997,1.7919,2.4073;-5.2943,-.0178,-.6327;-5.5014,.8474,1.3261;-5.9276,2.0231,-.4229;2.307,-2.0205,.3656;.1917,2.982,-.2114;-.057,-2.8265,-.3433;2.3316,-1.7654,-1.86;.6089,-4.9077,-.8216;5.9532,.7398,-.067;4.9031,-1.078,-.4468;4.9365,.1183,-.2565;2.4904,.1494,-.4597;2.1577,-3.4347,.2336;1.3066,2.2199,-.2285;3.6824,.8341,-.2543;1.2945,.8477,-.447;2.5038,2.9016,-.0347;2.4054,-1.3181,-.749;-1.0539,2.4308,-.1506;3.6915,2.2077,-.0474;-3.672,1.5526,.0151;2.2794,-4.032,1.6224;-1.5328,1.8838,1.0338;-1.8786,2.5093,-1.2602;.821,-3.8048,-.3868;-2.8431,1.4437,1.1213;-3.1882,2.0746,-1.1787;-5.0984,1.1004,.0795;-1.361,-3.0544,-.9109;-2.1377,-1.7668,-.8112;2.9453,-3.8354,-.41;.3648,.316,-.6118;2.4976,3.9709,.129;4.6188,2.7396,.1085;3.2524,-3.7917,2.0496;2.2004,-5.1163,1.5648;1.5008,-3.6635,2.2905;-1.4957,2.9332,-2.1792;-3.1987,1.0337,2.0565;-3.8217,2.1558,-2.052;-1.8578,-3.8566,-.3621;-1.2538,-3.3683,-1.9508;-1.6658,-.966,-1.3819;-2.2513,-1.4434,.2236;-3.1342,-1.9243,-1.2231; 0.000000 5.958593 0.000000 5.203716 2.151325 0.000000 6.125836 2.147106 2.150022 0.000000 5.155651 7.923816 8.373702 9.207645 0.000000 2.958422 6.266808 6.271585 6.197654 5.461948 0.000000 5.393708 5.949990 6.776944 7.615065 2.596235 5.815385 0.000000 6.235441 7.919275 8.850678 9.199591 2.240310 5.462141 3.021859 0.000000 7.519292 7.667750 8.664292 9.535187 3.553673 7.924251 2.236809 3.730905 0.000000 6.990615 11.287138 11.539516 11.955185 4.593656 6.184042 6.994087 4.754650 7.811859 0.000000 6.750782 10.254063 10.728711 11.265965 2.878950 6.223869 5.260272 3.013656 5.766016 2.133432 0.000000 6.280916 10.238643 10.582422 11.031122 3.446183 5.542226 5.797800 3.592328 6.656408 1.206582 1.211790 0.000000 4.456291 7.788380 8.218606 8.624064 2.328839 3.656394 3.919016 2.377454 5.407845 3.534667 2.707038 2.454785 0.000000 6.253352 8.243678 8.842660 9.777041 1.428132 6.725887 2.368023 2.683260 2.383704 5.650018 3.681592 4.537142 3.665672 0.000000 3.223899 6.981578 7.116874 7.239500 4.397204 1.350547 5.228709 4.426660 7.186193 4.879290 4.884589 4.194555 2.396239 5.736978 0.000000 5.048953 9.024995 9.318872 9.684795 3.228777 4.098848 5.233656 3.340691 6.537285 2.280393 2.276671 1.444001 1.389970 4.559084 2.750625 0.000000 3.501153 6.647975 7.023434 7.317160 3.148392 2.413902 3.916282 3.146483 5.808157 4.675404 4.090309 3.719256 1.384896 4.421251 1.389578 2.395755 0.000000 4.026869 8.348089 8.375864 8.485947 4.942311 2.320196 6.282065 5.014217 8.074321 4.070928 4.665196 3.703298 2.784874 6.351416 1.391234 2.390005 2.418877 0.000000 5.298504 7.809573 8.456554 8.983797 1.321152 4.866262 2.916007 1.199914 4.014659 4.157779 2.527373 2.951682 1.498159 2.346649 3.741136 2.550984 2.452765 4.280887 0.000000 2.694164 4.920266 4.946564 4.898317 5.601496 1.363500 5.354530 5.656153 7.554394 7.208716 6.919967 6.422193 4.226398 6.698261 2.371178 4.999335 2.847652 3.590582 5.136088 0.000000 4.874885 9.275710 9.393945 9.628166 4.468247 3.588107 6.283433 4.573817 7.792924 2.696348 3.524694 2.441227 2.418495 5.853869 2.391755 1.389123 2.784715 1.375583 3.818034 4.751722 0.000000 3.980391 2.348925 2.358518 2.345406 6.974115 4.125930 5.689783 7.111162 7.794946 9.659792 8.981446 8.731450 6.337940 7.675052 5.029047 7.394381 5.037523 6.321631 6.764583 2.766470 7.392821 0.000000 6.500615 8.863421 9.189029 10.402023 2.371973 7.544414 3.282630 4.155351 3.087146 6.254713 4.459992 5.274053 4.675900 1.516648 6.592364 5.400864 5.391136 7.132420 3.606174 7.484861 6.611822 8.318075 0.000000 1.721118 4.532314 4.112109 4.632036 5.516696 2.393934 5.124594 6.051801 7.358886 7.652473 7.237791 6.828942 4.628694 6.522755 3.125499 5.473567 3.355596 4.297892 5.379577 1.389823 5.344813 2.392414 7.062288 0.000000 3.983283 4.295034 4.751419 4.163223 6.378217 2.368432 5.712301 6.029822 7.835286 8.117313 7.715039 7.291776 5.029669 7.338562 3.360546 5.894320 3.672932 4.567359 5.767400 1.384670 5.708479 2.399650 8.269653 2.402786 0.000000 6.393372 7.197150 8.034344 8.916793 2.440906 6.818228 1.315213 2.934506 1.204283 6.862623 4.909454 5.687293 4.292787 1.519464 6.046381 5.452047 4.676955 6.923299 2.970717 6.515722 6.671203 7.003610 2.493075 6.318130 6.922357 0.000000 2.695702 3.349715 2.732034 3.497742 6.252657 3.654203 5.304980 6.779725 7.485430 8.904088 8.295947 8.011163 5.711520 7.042403 4.432262 6.696808 4.464866 5.661411 6.218745 2.407014 6.682117 1.386561 7.514996 1.385022 2.781652 6.576290 0.000000 4.490807 3.018583 3.623675 2.842265 7.025061 3.630825 5.875646 6.758526 7.955940 9.304920 8.714556 8.407637 6.038963 7.805464 4.596399 7.042631 4.704760 5.864405 6.556135 2.395607 6.973282 1.389900 8.662040 2.769821 1.382296 7.160162 2.409804 0.000000 5.200478 1.340098 1.334317 1.338400 8.041225 5.622335 6.404318 8.196292 8.335576 11.058409 10.249511 10.088463 7.667100 8.558137 6.509380 8.791201 6.419497 7.813486 7.927301 4.263908 8.860219 1.497713 9.118871 3.773296 3.761274 7.701797 2.507864 2.486167 0.000000 5.936267 4.976925 6.113260 6.846403 4.018957 6.272070 1.440290 4.024596 2.706064 8.282812 6.584831 7.081836 5.029974 3.719606 5.949815 6.402128 4.742689 7.153895 4.150448 5.546201 7.345882 5.236692 4.541490 5.310090 5.598692 2.366141 5.153627 5.451341 5.675532 0.000000 5.070194 3.613184 4.766230 5.373774 4.604836 5.323349 2.381459 4.590739 4.172375 8.502934 7.083826 7.342096 5.021430 4.724835 5.300692 6.399155 4.329964 6.628812 4.565634 4.385391 7.096441 3.749067 5.528481 4.134854 4.307504 3.617653 3.813126 3.999392 4.216626 1.507027 0.000000 7.174396 9.083758 9.812760 10.632496 2.074301 7.355159 3.167954 2.600681 2.603488 5.486096 3.381882 4.429397 4.010938 1.093235 6.275740 4.729808 4.965644 6.761832 2.596699 7.438161 6.099702 8.543986 2.147756 7.405855 8.015458 2.124671 7.982473 8.552064 9.449992 4.405071 5.502443 0.000000 3.470018 5.668945 6.200842 6.522585 3.191663 2.701521 3.182019 3.123844 5.233535 5.630864 4.750463 4.589797 2.137524 4.242265 2.158490 3.376850 1.083634 3.405002 2.617840 2.588066 3.868316 4.268259 5.249986 2.960916 3.203724 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0.1916457 0.0898328 0.0695799 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= 797 797 797 797 797 MxSgAt= 46 MxSgA2= 46. 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= 780 RedAO= T EigKep= 1.31D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.76D-07 NBFU= 775 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= 799 799 799 799 799 MxSgAt= 46 MxSgA2= 46. 1 2.73656728e+00 -1.60580559e+00 4.56862410e-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 44 45 46 17 9 9 9 8 8 8 8 8 8 8 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 0.007408606 -0.001470121 0.012944415 -0.003237382 -0.014452111 -0.008673618 -0.005114375 -0.003681152 0.014298151 -0.010848047 0.010736001 -0.006374163 0.001413304 0.002623405 0.011348628 0.001696619 0.012510234 -0.001866788 -0.000712584 0.010118557 0.003688750 -0.000886069 -0.006920751 -0.015228282 -0.002922453 -0.014517086 -0.006226560 0.028725544 0.015921287 0.005002863 0.001552086 -0.030021319 -0.004943572 -0.017880374 0.008436646 0.000023584 -0.003097158 -0.001180348 -0.000922204 0.002031768 -0.010251633 0.001130538 0.005797367 -0.002839305 -0.000331755 -0.002199530 0.001989985 0.000251468 -0.004733041 -0.003765968 -0.001179046 0.002607857 0.004796687 0.000499617 0.001618917 0.010945547 0.003389189 -0.005944851 -0.003662179 -0.002283793 0.002531890 0.005735289 0.001070070 0.001777058 0.000495964 0.000300958 0.000792475 -0.002208740 0.003954188 -0.004620880 0.000267574 -0.003530955 0.000241386 0.002446963 -0.004285782 0.007032301 0.002762826 0.003193851 -0.002403684 -0.002666698 0.004112725 -0.002296009 0.000617598 -0.005309370 0.013475215 0.004577750 0.001092367 -0.010763335 -0.001621911 -0.004358877 -0.001596958 0.002895171 0.000199869 -0.001283353 0.002071523 -0.001274240 0.000010217 0.000628207 0.000219325 -0.001523136 0.000515276 0.000099484 0.001494262 -0.001588181 -0.000156045 0.001536451 0.001677730 -0.000305557 -0.000712746 -0.001990205 -0.001103800 -0.001628508 0.001815729 -0.000047406 0.001600722 0.000361290 0.000024514 -0.001275966 -0.000211285 -0.000077660 -0.001860825 -0.000551030 0.000172491 0.001572081 -0.001312601 0.001246044 0.002520589 -0.000733597 -0.000304594 0.001599023 0.000813825 -0.000449729 0.000749907 0.000205590 0.001841743 -0.002244381 -0.000320429 -0.000871038 0.030021319 0.006322933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2074.59428766153 -2074.59480899815 -0.000521336621 -2074.59480952886 -0.000000530707 -2074.59481422772 -0.000004698861 -2074.59481443276 -0.000000205041 -2074.59481451352 -0.000000080754 -2074.59481452225 -0.000000008728 -2074.59481452410 -0.000000001855 -2074.59481452421 -0.000000000111 -2074.59481452447 -0.000000000258 -2074.59481452422 0.000000000246 -2074.59481452437 -0.000000000145 -2074.59481452 12 2.067714822730e+03 -1.170635918135e+04 4.150097299270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 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) PT423830.900S 2023-03-30T08:27:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl F F F O O O O O O O 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 0.281977 -0.057472 -0.142315 -0.095334 0.248376 0.049062 -0.070414 -0.158442 -0.357790 -0.032393 -0.059163 -0.145828 0.719759 -0.163324 -0.649429 0.208208 0.297700 -0.424291 -0.679870 -1.663430 -0.292639 -0.697980 -0.445054 1.101251 -0.201399 0.215553 0.091260 -0.020578 0.901277 -0.113087 -0.465136 0.232811 0.230196 0.176957 0.193640 0.176053 0.188666 0.181719 0.180793 0.180311 0.180500 0.195403 0.199132 0.161181 0.170713 0.172870 -0.00000 -101.57464 -24.72898 -24.72403 -24.72373 -19.20086 -19.19108 -19.18194 -19.17746 -19.17670 -19.13875 -19.12811 -14.57248 -10.44463 -10.33561 -10.31904 -10.28018 -10.27336 -10.26379 -10.25712 -10.25444 -10.23645 -10.23007 -10.22422 -10.21512 -10.21492 -10.21048 -10.20921 -10.20627 -10.20354 -10.17228 -10.16334 -9.48935 -7.25408 -7.24416 -7.24365 -1.33104 -1.25372 -1.24530 -1.23978 -1.14127 -1.12278 -1.12073 -1.07815 -1.05021 -1.03799 -0.92337 -0.91141 -0.87266 -0.83612 -0.82192 -0.80587 -0.79524 -0.77571 -0.76990 -0.74175 -0.71482 -0.69015 -0.67524 -0.65756 -0.65125 -0.64153 -0.62376 -0.61320 -0.60956 -0.60857 -0.59180 -0.58190 -0.57836 -0.57461 -0.55814 -0.54673 -0.53434 -0.52873 -0.52504 -0.51445 -0.50371 -0.50135 -0.48915 -0.48899 -0.48766 -0.48216 -0.47768 -0.46816 -0.46224 -0.45633 -0.45225 -0.44821 -0.44486 -0.44361 -0.43662 -0.43249 -0.42902 -0.42561 -0.41397 -0.41046 -0.40645 -0.40192 -0.39609 -0.39552 -0.39022 -0.38296 -0.37393 -0.36979 -0.36349 -0.36046 -0.35825 -0.34626 -0.34095 -0.33722 -0.33683 -0.32223 -0.31933 -0.31466 -0.29433 -0.28929 -0.28849 -0.27436 -0.27029 -0.11446 -0.05550 -0.05343 -0.04214 -0.02470 -0.01505 -0.00871 -0.00658 0.00055 0.01344 0.01546 0.02236 0.02754 0.02980 0.03317 0.03537 0.04349 0.04611 0.04747 0.04913 0.05130 0.05355 0.06015 0.06706 0.07037 0.07237 0.07580 0.07818 0.07975 0.08495 0.08617 0.09020 0.09349 0.09507 0.09685 0.09931 0.10392 0.10652 0.10980 0.11080 0.11168 0.11658 0.11867 0.12179 0.12484 0.12592 0.12923 0.13166 0.13496 0.13980 0.14115 0.14352 0.14461 0.14896 0.15238 0.15360 0.15654 0.16112 0.16492 0.16607 0.16753 0.17045 0.17366 0.17782 0.17961 0.18159 0.18376 0.18592 0.18806 0.18940 0.19366 0.19484 0.19619 0.19971 0.20060 0.20424 0.20468 0.20794 0.21056 0.21321 0.21597 0.21787 0.22058 0.22446 0.22531 0.22792 0.22930 0.23095 0.23319 0.23501 0.23709 0.24096 0.24431 0.24671 0.24778 0.24942 0.25146 0.25340 0.25594 0.25788 0.26046 0.26262 0.26636 0.26942 0.27222 0.27501 0.27780 0.27820 0.27970 0.28323 0.28554 0.28695 0.29024 0.29381 0.29638 0.29911 0.30078 0.30449 0.30640 0.30774 0.31247 0.31934 0.32243 0.32498 0.32796 0.32956 0.33118 0.33669 0.34025 0.34122 0.34509 0.34875 0.35193 0.35574 0.35853 0.36049 0.36354 0.36467 0.36707 0.37329 0.37514 0.37859 0.38067 0.38435 0.38802 0.39106 0.39598 0.39815 0.40417 0.40643 0.40828 0.41274 0.41624 0.41907 0.42236 0.42902 0.43452 0.43632 0.43836 0.44630 0.44800 0.45504 0.45774 0.46080 0.46472 0.47041 0.48021 0.48316 0.48991 0.49166 0.49752 0.50194 0.50923 0.51557 0.52153 0.52389 0.52763 0.53275 0.54279 0.54285 0.54617 0.54980 0.55139 0.56237 0.56449 0.57464 0.57746 0.58134 0.58855 0.59239 0.59855 0.60046 0.60816 0.61194 0.61710 0.62782 0.63070 0.63835 0.64059 0.64380 0.65124 0.65282 0.65715 0.66066 0.66628 0.66724 0.67199 0.67556 0.68330 0.68960 0.69450 0.69604 0.69957 0.70125 0.70693 0.70822 0.71272 0.71410 0.72231 0.72693 0.73070 0.73688 0.74104 0.74659 0.74904 0.75112 0.75391 0.76260 0.77484 0.77813 0.78470 0.78727 0.79382 0.80938 0.81426 0.82261 0.82898 0.83274 0.84079 0.85236 0.85746 0.86497 0.86705 0.87404 0.87602 0.88322 0.88961 0.89554 0.89793 0.91266 0.91494 0.91943 0.93237 0.93846 0.94311 0.94708 0.95269 0.95901 0.97045 0.97094 0.98845 0.99192 1.00118 1.00385 1.01113 1.02368 1.02568 1.02904 1.03936 1.04197 1.04735 1.05465 1.05673 1.06632 1.06869 1.07124 1.08083 1.08890 1.10204 1.10371 1.10741 1.11745 1.12673 1.13388 1.14140 1.14688 1.15838 1.16961 1.17137 1.17622 1.19349 1.19851 1.20219 1.21765 1.22359 1.22911 1.24479 1.24513 1.25699 1.26096 1.26432 1.26757 1.27246 1.28042 1.29371 1.29814 1.30357 1.30716 1.31191 1.32997 1.33284 1.33889 1.35107 1.36277 1.36890 1.37417 1.38700 1.39493 1.39988 1.40727 1.41533 1.43030 1.43271 1.43832 1.44024 1.45510 1.46468 1.47501 1.48343 1.48648 1.49526 1.50333 1.50805 1.51474 1.51837 1.52413 1.52707 1.53166 1.53521 1.53856 1.54104 1.55253 1.55950 1.56180 1.56704 1.57066 1.58006 1.58233 1.59080 1.59704 1.60274 1.60626 1.61271 1.62149 1.63383 1.63761 1.63906 1.64949 1.66321 1.66500 1.67496 1.67836 1.68776 1.69006 1.69286 1.70494 1.71399 1.72239 1.72417 1.73237 1.73786 1.74393 1.75077 1.75949 1.76647 1.77787 1.77998 1.78742 1.79203 1.80801 1.82956 1.83686 1.84785 1.85629 1.87048 1.87464 1.87777 1.88545 1.88698 1.90246 1.91138 1.92030 1.92168 1.92422 1.93850 1.94198 1.95096 1.96793 1.97083 1.97664 1.98403 1.98695 1.98864 2.00488 2.00957 2.02277 2.03391 2.03833 2.03986 2.05264 2.05979 2.06789 2.08993 2.09733 2.10517 2.11184 2.13346 2.14111 2.14278 2.15209 2.16377 2.17431 2.18291 2.19872 2.21154 2.22338 2.22744 2.24074 2.26154 2.27113 2.28335 2.29377 2.31146 2.31528 2.32012 2.32412 2.33762 2.35600 2.36025 2.36912 2.40881 2.43009 2.44478 2.47261 2.47882 2.48247 2.49686 2.51721 2.53202 2.53771 2.54406 2.55796 2.56226 2.56954 2.58602 2.59803 2.60421 2.61824 2.63372 2.65195 2.65265 2.66105 2.66541 2.67445 2.68784 2.70393 2.70782 2.71198 2.71789 2.72642 2.73345 2.75047 2.75258 2.75899 2.77045 2.77154 2.77710 2.79137 2.79462 2.80134 2.81170 2.81440 2.81739 2.83049 2.83638 2.84343 2.84480 2.85722 2.86174 2.86942 2.88244 2.88630 2.89780 2.90982 2.91509 2.92623 2.93383 2.93767 2.94667 2.95644 2.96697 2.98263 2.99489 3.00198 3.01067 3.04050 3.04430 3.06467 3.07137 3.07579 3.09509 3.10417 3.10965 3.11891 3.12105 3.15601 3.17689 3.19289 3.19749 3.20622 3.21397 3.22983 3.24899 3.27500 3.28734 3.29465 3.32053 3.32869 3.33548 3.34582 3.34941 3.36248 3.36668 3.37790 3.39232 3.43360 3.45366 3.51833 3.52637 3.56045 3.56764 3.59155 3.61012 3.61323 3.64106 3.65210 3.66636 3.68990 3.70095 3.73569 3.74005 3.75132 3.75545 3.76106 3.77256 3.79634 3.80845 3.81496 3.81984 3.82600 3.83218 3.84041 3.84420 3.85052 3.89504 3.90005 3.92757 3.95730 3.99115 4.03539 4.05642 4.07714 4.09815 4.10300 4.11735 4.13321 4.15256 4.16550 4.18598 4.19321 4.20570 4.23504 4.24730 4.29466 4.32411 4.53257 4.69580 4.73385 4.82417 4.84049 4.89334 4.93075 5.00047 5.03667 5.06644 5.08384 5.09289 5.11270 5.13417 5.16865 5.21313 5.21876 5.25143 5.37975 5.39636 5.42833 5.57866 5.70092 5.73032 5.86404 5.90486 5.90854 6.24509 6.31003 6.35360 6.37316 6.38192 6.39529 6.42304 6.49537 6.70524 6.76038 9.81928 23.47511 23.59203 23.61109 23.79892 23.84869 23.85484 23.87636 23.90740 23.91260 23.92995 23.93982 23.96931 24.00227 24.01502 24.01884 24.06712 24.09440 24.15490 24.16546 26.02058 26.29179 26.82276 35.40048 49.88258 49.90481 49.92270 49.96789 49.98731 50.00099 50.00560 66.74186 66.77036 66.82840 215.82093 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 44 45 46 Cl F F F O O O O O O O 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 0.237113 -0.068046 -0.140294 -0.087697 0.221321 0.026880 -0.069620 -0.180252 -0.354763 -0.036132 -0.043252 -0.182525 0.830720 -0.044862 -0.882538 0.208757 0.357007 -0.266339 -0.603827 -1.405439 -0.409802 -0.803424 -0.456736 1.156992 -0.179245 0.118648 -0.080971 0.169037 0.761909 -0.115403 -0.542760 0.232356 0.232174 0.180003 0.197612 0.178192 0.189007 0.181784 0.184318 0.179770 0.186492 0.199059 0.200634 0.169298 0.178002 0.176840 -0.00000 2.42659737e+00 -1.75640814e+00 9.00076375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1678 -4.4643 2.2878 7.9502 -226.5434 -186.3685 -184.6635 -0.8671 -14.0657 15.7518 -27.3516 12.8233 14.5283 -0.8671 -14.0657 15.7518 148.0230 -108.4402 2.1140 24.4697 50.7099 45.5335 43.0664 3.7152 23.5808 -10.6320 -13601.3867 -5781.6736 -1323.4290 -514.1592 -138.5243 416.8147 123.6722 -100.6684 34.3086 -2851.8549 -2114.2649 -1118.9429 105.1945 -93.4918 0.8246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization lactofen CONF138 octanol EM64L-G16RevC.01 132 C1[X(C19H15ClF3NO7)] 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 0 0 0 446.65400959999977 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Optimization lactofen CONF138 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 44 45 46 35 19 19 19 16 16 16 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/octanol/CONF138/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 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.7495 1.3596 1.3499 1.3585 1.4506 1.336 1.3673 1.3843 1.3265 1.4628 1.2088 1.2133 1.229 1.2315 1.4567 1.3986 1.3895 1.5027 1.52 1.5266 1.091 1.3957 1.3976 1.3969 1.0825 1.3812 1.0825 1.3958 1.3906 1.0813 1.3907 1.3961 1.5027 1.0915 1.0914 1.0925 1.3903 1.3879 1.083 1.0813 1.0832 1.5102 1.0921 1.0915 1.0922 1.0924 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 46 170.9716 -67.5797 50.7026 1.7817 176.2277 4.2825 -176.1532 85.8433 -97.5988 -2.7778 179.3526 -172.7788 66.0174 -51.7305 -168.009 13.3522 12.4248 -166.214 -178.533 0.0722 2.4033 -178.9915 -0.0697 -179.3641 179.0695 -0.2249 76.1542 -109.31 -102.9346 71.6012 -60.0737 -179.3439 60.3118 177.9491 58.6789 -61.6654 58.6396 -60.6306 179.0251 -17.2694 164.7766 101.6898 -76.2642 -136.5648 45.4812 179.6378 -1.0792 0.0964 179.3794 -179.6966 0.0625 -0.123 179.6361 178.5288 -0.6706 -0.0992 -179.2985 0.1225 179.3151 -179.6324 -0.4398 -4.59 176.1985 178.8963 -0.3152 -176.5975 3.5109 -0.0365 -179.928 -0.2109 -179.6252 178.5196 -0.8947 -0.1361 179.7302 -178.8873 0.9791 -117.6068 2.829 123.6081 61.1551 -178.409 -57.6299 -178.7791 0.6424 0.4343 179.8558 0.2592 -179.6078 -179.8521 0.2808 61.8631 -59.2416 -178.8097 -179.8589 59.0364 -60.5318 -56.5498 -177.6544 62.7774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00160 0.00192 0.00225 0.00289 0.00300 0.00519 0.00802 0.01439 0.01600 0.01623 0.01758 0.01793 0.01845 0.01930 0.01940 0.01960 0.01978 0.02087 0.02311 0.02519 0.02543 0.02742 0.02861 0.02898 0.03183 0.03248 0.03631 0.03949 0.04300 0.04323 0.04416 0.04476 0.04535 0.04552 0.05006 0.06092 0.06297 0.06682 0.08176 0.08907 0.09449 0.11036 0.11099 0.11278 0.11358 0.11713 0.11848 0.12212 0.12330 0.12412 0.12479 0.12503 0.12531 0.13348 0.13849 0.14946 0.15509 0.16553 0.16626 0.17020 0.17273 0.17894 0.18232 0.18567 0.18877 0.19240 0.19774 0.20454 0.20618 0.20710 0.21675 0.22200 0.22361 0.22551 0.23109 0.23242 0.23458 0.23923 0.24096 0.24227 0.24740 0.25615 0.26274 0.28859 0.29369 0.29895 0.31437 0.31564 0.31770 0.32343 0.33092 0.33360 0.33383 0.33500 0.33658 0.33714 0.33757 0.33994 0.34260 0.34311 0.34606 0.34966 0.35721 0.35970 0.36045 0.36270 0.36373 0.36483 0.36654 0.37405 0.39210 0.39854 0.41096 0.42305 0.42526 0.44669 0.45102 0.45717 0.46345 0.47046 0.47537 0.48427 0.50268 0.50499 0.51608 0.52400 0.53515 0.74219 0.82298 0.84146 1.40360 Angle between quadratic step and forces= 73.79 degrees. 1 2 0.00003622 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 3.30611 2.56920 2.55100 2.56714 2.74115 2.52473 2.58376 2.61591 2.50674 2.76437 2.28421 2.29284 2.32238 2.32727 2.75278 2.64291 2.62581 2.83974 2.87245 2.88480 2.06165 2.63748 2.64110 2.63975 2.04554 2.61005 2.04569 2.63765 2.62792 2.04329 2.62811 2.63829 2.83964 2.06257 2.06251 2.06449 2.62732 2.62270 2.04651 2.04334 2.04700 2.85391 2.06368 2.06263 2.06401 2.06439 2.06527 2.04090 2.09496 2.05482 2.15166 2.06960 2.06191 2.08103 2.17259 2.02945 1.86217 1.95093 1.90100 1.93636 1.94291 1.87121 2.14894 2.02015 2.11407 2.09953 2.07044 2.11296 2.08526 2.08517 2.11269 2.08465 2.08423 2.11430 2.18133 1.94006 2.15749 2.10234 2.07847 2.10080 2.08840 2.09021 2.10450 2.11378 2.09909 2.07011 1.91053 1.91168 1.93071 1.89975 1.90603 1.90485 2.09474 2.09058 2.09779 2.09129 2.07323 2.11867 2.18402 1.97588 2.12268 2.07713 2.11358 2.09243 2.08555 2.10334 2.09429 1.86246 1.85009 1.95080 1.86484 1.97330 1.95475 1.86363 1.88447 1.88827 1.96358 1.95953 1.90119 1.93548 1.93622 1.90945 1.90003 1.88926 1.89229 2.98402 -1.17949 0.88493 0.03110 3.07575 0.07474 -3.07445 1.49825 -1.70342 -0.04848 3.13029 -3.01556 1.15222 -0.90287 -2.93231 0.23304 0.21685 -2.90098 -3.11599 0.00126 0.04195 -3.12399 -0.00122 -3.13049 3.12535 -0.00393 1.32914 -1.90782 -1.79655 1.24968 -1.04848 -3.13014 1.05264 3.10580 1.02414 -1.07626 1.02345 -1.05820 3.12458 -0.30141 2.87589 1.77482 -1.33106 -2.38351 0.79380 3.13527 -0.01883 0.00168 3.13076 -3.13630 0.00109 -0.00215 3.13524 3.11591 -0.01170 -0.00173 -3.12935 0.00214 3.12964 -3.13518 -0.00768 -0.08011 3.07524 3.12233 -0.00550 -3.08221 0.06128 -0.00064 -3.14034 -0.00368 -3.13505 3.11575 -0.01561 -0.00238 3.13688 -3.12217 0.01709 -2.05263 0.04938 2.15737 1.06736 -3.11383 -1.00583 -3.12028 0.01121 0.00758 3.13908 0.00452 -3.13475 -3.13901 0.00490 1.07971 -1.03396 -3.12082 -3.13913 1.03038 -1.05648 -0.98698 -3.10065 1.09567 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 -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 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 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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0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 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 -0.00000 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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-0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 3.30611 2.56919 2.55100 2.56715 2.74115 2.52473 2.58376 2.61591 2.50675 2.76437 2.28421 2.29284 2.32238 2.32727 2.75278 2.64291 2.62581 2.83974 2.87245 2.88480 2.06165 2.63748 2.64110 2.63975 2.04554 2.61005 2.04569 2.63765 2.62793 2.04329 2.62812 2.63829 2.83964 2.06257 2.06251 2.06449 2.62732 2.62270 2.04651 2.04334 2.04700 2.85391 2.06368 2.06263 2.06401 2.06439 2.06527 2.04090 2.09496 2.05482 2.15166 2.06959 2.06190 2.08103 2.17259 2.02946 1.86217 1.95093 1.90100 1.93637 1.94291 1.87121 2.14894 2.02014 2.11407 2.09953 2.07044 2.11296 2.08526 2.08516 2.11270 2.08465 2.08423 2.11430 2.18133 1.94005 2.15749 2.10235 2.07846 2.10080 2.08840 2.09021 2.10450 2.11379 2.09909 2.07010 1.91053 1.91168 1.93070 1.89975 1.90603 1.90485 2.09473 2.09058 2.09779 2.09129 2.07323 2.11867 2.18402 1.97587 2.12268 2.07713 2.11358 2.09243 2.08555 2.10334 2.09429 1.86246 1.85009 1.95080 1.86483 1.97330 1.95474 1.86363 1.88447 1.88827 1.96357 1.95953 1.90119 1.93548 1.93621 1.90945 1.90003 1.88926 1.89229 2.98400 -1.17950 0.88491 0.03111 3.07576 0.07473 -3.07448 1.49825 -1.70342 -0.04850 3.13027 -3.01553 1.15225 -0.90284 -2.93230 0.23304 0.21685 -2.90099 -3.11600 0.00126 0.04193 -3.12399 -0.00121 -3.13050 3.12536 -0.00392 1.32915 -1.90782 -1.79654 1.24967 -1.04850 -3.13016 1.05262 3.10578 1.02412 -1.07628 1.02344 -1.05822 3.12456 -0.30139 2.87592 1.77484 -1.33104 -2.38348 0.79382 3.13526 -0.01884 0.00168 3.13076 -3.13629 0.00109 -0.00214 3.13524 3.11592 -0.01170 -0.00173 -3.12935 0.00214 3.12964 -3.13517 -0.00767 -0.08012 3.07524 3.12233 -0.00550 -3.08222 0.06127 -0.00064 -3.14034 -0.00368 -3.13505 3.11574 -0.01562 -0.00238 3.13688 -3.12217 0.01709 -2.05262 0.04939 2.15738 1.06736 -3.11382 -1.00583 -3.12028 0.01122 0.00758 3.13908 0.00453 -3.13474 -3.13901 0.00491 1.07975 -1.03393 -3.12079 -3.13910 1.03041 -1.05645 -0.98695 -3.10063 1.09570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000148 0.000036 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.223140e-10 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 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.7495 1.3596 1.3499 1.3585 1.4506 1.336 1.3673 1.3843 1.3265 1.4628 1.2088 1.2133 1.229 1.2315 1.4567 1.3986 1.3895 1.5027 1.52 1.5266 1.091 1.3957 1.3976 1.3969 1.0825 1.3812 1.0825 1.3958 1.3906 1.0813 1.3907 1.3961 1.5027 1.0915 1.0914 1.0925 1.3903 1.3879 1.083 1.0813 1.0832 1.5102 1.0921 1.0915 1.0922 1.0924 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 23 26 32 26 32 32 17 18 18 13 21 21 15 33 33 21 34 34 8 13 13 24 25 25 18 35 35 28 29 29 36 37 38 37 38 38 20 27 27 28 39 39 9 14 14 24 40 40 25 41 41 3 4 22 4 22 22 31 42 43 42 43 43 44 45 46 45 46 46 116.9349 120.0325 117.7325 123.281 118.5791 118.1385 119.2344 124.4804 116.2791 106.6947 111.7802 108.9192 110.9454 111.3207 107.2125 123.1252 115.7459 121.1274 120.2944 118.6277 121.0636 119.4766 119.4712 121.0484 119.4415 119.4174 121.1407 124.9809 111.157 123.6149 120.4551 119.0875 120.3671 119.6564 119.76 120.5788 121.1109 120.2688 118.6085 109.4654 109.5313 110.6214 108.8474 109.2072 109.1398 120.0197 119.7813 120.1944 119.8219 118.7871 121.3909 125.1352 113.2093 121.6206 119.0107 121.0995 119.8872 119.4934 120.5127 119.9937 106.7109 106.0023 111.7725 106.8472 113.0617 111.9987 106.7782 107.9719 108.1899 112.5047 112.2726 108.9301 110.8946 110.937 109.4035 108.8637 108.2468 108.4203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 170.9716 -67.5797 50.7026 1.7817 176.2277 4.2825 -176.1532 85.8433 -97.5988 -2.7778 179.3526 -172.7788 66.0174 -51.7305 -168.009 13.3522 12.4248 -166.214 -178.533 0.0722 2.4033 -178.9915 -0.0697 -179.3641 179.0695 -0.2249 76.1542 -109.31 -102.9346 71.6012 -60.0737 -179.3439 60.3118 177.9491 58.6789 -61.6654 58.6396 -60.6306 179.0251 -17.2694 164.7766 101.6898 -76.2642 -136.5648 45.4812 179.6378 -1.0792 0.0964 179.3794 -179.6966 0.0625 -0.123 179.6361 178.5288 -0.6706 -0.0992 -179.2985 0.1225 179.3151 -179.6324 -0.4398 -4.59 176.1985 178.8963 -0.3152 -176.5975 3.5109 -0.0365 -179.928 -0.2109 -179.6252 178.5196 -0.8947 -0.1361 179.7302 -178.8873 0.9791 -117.6068 2.829 123.6081 61.1551 -178.409 -57.6299 -178.7791 0.6424 0.4343 179.8558 0.2592 -179.6078 -179.8521 0.2808 61.8631 -59.2416 -178.8097 -179.8589 59.0364 -60.5318 -56.5498 -177.6544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 811 A 780 A 780 1253 811 118 118 3414.0018663494 46 46 46 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 -0.0576863455 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.057766 0.000000 5.224387 2.173980 0.000000 6.132890 2.170751 2.175025 0.000000 5.568510 7.956670 8.398905 9.317709 0.000000 2.991979 6.275267 6.321934 6.279432 5.574445 0.000000 5.298062 5.941502 6.448649 7.607973 2.619138 5.884311 0.000000 6.328119 7.232740 8.223498 8.693368 2.257821 5.420844 3.064100 0.000000 7.533369 7.404014 8.173656 9.327316 3.586456 7.980155 2.254843 3.762007 0.000000 7.348075 11.115301 11.501627 11.945784 4.381488 6.238526 6.893821 4.986758 7.782522 0.000000 7.276835 10.002062 10.648357 11.165068 2.881502 6.278646 5.337469 3.152109 5.871378 2.165192 0.000000 6.695812 10.023930 10.511702 10.969358 3.310992 5.580233 5.762027 3.762252 6.673292 1.228951 1.231537 0.000000 4.767155 7.557447 8.066786 8.519968 2.343590 3.678898 3.938394 2.393836 5.441220 3.568699 2.756859 2.476567 0.000000 6.597879 8.222487 8.765176 9.824529 1.450554 6.838204 2.384561 2.703326 2.396825 5.491893 3.726110 4.460795 3.698894 0.000000 3.428761 6.910474 7.119806 7.268666 4.465871 1.367267 5.269350 4.408981 7.229226 4.916269 4.924712 4.215689 2.405681 5.812194 0.000000 5.407899 8.836675 9.252045 9.637001 3.147075 4.124619 5.204969 3.448653 6.552185 2.311946 2.308848 1.456706 1.398567 4.525926 2.759337 0.000000 3.731329 6.470320 6.893314 7.241915 3.249676 2.429615 3.984193 3.088984 5.859778 4.712141 4.138687 3.742843 1.389518 4.516377 1.395695 2.405189 0.000000 4.290818 8.297376 8.446859 8.558792 4.944579 2.341549 6.280067 5.068814 8.103084 4.108976 4.698457 3.723228 2.801948 6.377021 1.397610 2.401723 2.432697 0.000000 5.549567 7.479696 8.165313 8.785235 1.336029 4.886675 2.947528 1.208754 4.050822 4.195730 2.602712 2.984642 1.502727 2.375880 3.752623 2.567836 2.457214 4.302792 0.000000 2.729910 4.919426 4.969336 4.945335 5.749228 1.384282 5.422373 5.472714 7.566699 7.250716 6.952502 6.442389 4.212156 6.827051 2.383316 5.007385 2.824334 3.625656 5.100032 0.000000 5.210488 9.165508 9.423238 9.657917 4.405133 3.613470 6.251131 4.679928 7.807695 2.730981 3.549057 2.454220 2.433812 5.829875 2.399716 1.396898 2.798015 1.381180 3.840784 4.779483 0.000000 4.010567 2.371076 2.381085 2.373348 7.081912 4.149717 5.660260 6.642775 7.624719 9.627258 8.906914 8.664782 6.220821 7.734703 5.012186 7.327354 4.932089 6.343880 6.573548 2.766811 7.384284 0.000000 7.021288 9.221801 9.491565 10.775793 2.383572 7.723636 3.305313 4.174086 3.115940 5.881057 4.428824 5.067576 4.703981 1.520034 6.700627 5.296400 5.534662 7.134638 3.629886 7.763261 6.514914 8.672784 0.000000 1.749515 4.588687 4.123748 4.635153 5.793141 2.413116 5.115129 5.918273 7.344786 7.813307 7.463502 6.999796 4.733633 6.752652 3.216966 5.614496 3.427884 4.426947 5.437530 1.395783 5.493806 2.396372 7.500069 0.000000 4.026653 4.252835 4.785906 4.249148 6.413782 2.392028 5.829890 5.657006 7.811805 8.013449 7.517881 7.131258 4.858603 7.366097 3.285034 5.743729 3.525516 4.506449 5.576466 1.390638 5.604604 2.404840 8.472942 2.417564 0.000000 6.464764 7.072836 7.707515 8.837977 2.465320 6.891446 1.326511 2.966729 1.213320 6.779799 4.992416 5.665090 4.320213 1.526571 6.095491 5.440679 4.742749 6.940767 3.002686 6.573175 6.660853 6.935081 2.509967 6.371407 6.949042 0.000000 2.722146 3.431542 2.733454 3.473035 6.498024 3.681159 5.249638 6.499433 7.381074 9.015197 8.447869 8.120518 5.745020 7.233284 4.490581 6.779911 4.474806 5.767139 6.187850 2.415197 6.793880 1.390738 7.989577 1.390320 2.798053 6.567545 0.000000 4.535799 2.959949 3.657638 2.935690 7.050158 3.661228 5.941548 6.251696 7.838667 9.182823 8.487843 8.226853 5.840128 7.802236 4.532613 6.880069 4.541387 5.822708 6.301398 2.404100 6.877652 1.396126 8.904217 2.786458 1.387873 7.122230 2.426891 0.000000 5.228258 1.359562 1.349933 1.358471 8.101664 5.652136 6.299303 7.609073 8.042994 10.985060 10.112804 9.974477 7.503785 8.552285 6.483523 8.687418 6.284064 7.831371 7.662099 4.269140 8.834329 1.502673 9.461906 3.779383 3.770979 7.542346 2.509772 2.493241 0.000000 5.577952 4.853270 5.453906 6.696482 4.064359 6.320222 1.462841 4.084058 2.722929 8.254098 6.699414 7.101363 5.067945 3.752883 5.988003 6.413801 4.801389 7.169534 4.201068 5.552095 7.349661 5.057180 4.584198 5.107731 5.741269 2.388621 4.849686 5.506355 5.379537 0.000000 4.479571 3.687994 4.081815 5.325354 4.624902 5.329149 2.386659 4.590352 4.184440 8.425662 7.145425 7.310653 5.007951 4.745827 5.290155 6.357472 4.340918 6.590058 4.566639 4.366385 7.044580 3.596093 5.580345 3.789726 4.553257 3.628839 3.366924 4.201722 3.987123 1.510224 0.000000 7.496116 8.787985 9.532764 10.451229 2.078593 7.400261 3.169341 2.578477 2.611810 5.449594 3.454085 4.424964 4.020991 1.090976 6.304490 4.728956 4.994149 6.783636 2.594669 7.449448 6.106966 8.406106 2.169475 7.531508 7.866380 2.122808 8.027464 8.334498 9.217136 4.420174 5.490415 0.000000 3.599005 5.456934 5.977102 6.393132 3.361800 2.709981 3.325397 2.995270 5.310102 5.665387 4.803888 4.614204 2.140663 4.392663 2.162884 3.385884 1.082452 3.416676 2.618905 2.536310 3.880425 4.104508 5.494170 2.966466 3.052783 4.265071 3.754070 3.812673 5.364585 3.903758 3.332418 4.932797 0.000000 4.561047 8.784595 8.806997 8.789323 5.999693 2.539679 7.264664 6.129651 9.149170 4.783531 5.657003 4.602816 3.884227 7.437004 2.147423 3.392624 3.405365 1.082534 5.384402 3.921778 2.150806 6.687006 8.141378 4.744052 4.795171 7.981981 6.105975 6.141367 8.189678 8.084003 7.381821 7.860607 4.301229 0.000000 6.050197 10.224867 10.444621 10.648487 5.190002 4.483771 7.223402 5.544764 8.677366 2.422857 3.860444 2.653434 3.408152 6.581283 3.386569 2.149394 3.879116 2.143888 4.714073 5.733755 1.081263 8.396527 7.148124 6.451517 6.558360 7.543437 7.783383 7.866634 9.861754 8.374427 8.107083 6.789520 4.961530 2.491079 0.000000 7.411876 10.085161 10.336511 11.553863 2.618193 7.957808 4.214950 4.495142 4.081997 5.223329 3.951186 4.574889 4.751994 2.146516 6.828218 5.055821 5.762441 7.048725 3.835892 8.178976 6.254380 9.370498 1.091467 8.007153 8.953593 3.453458 8.642490 9.521124 10.264096 5.571525 6.476183 2.490707 5.919427 8.029632 6.743897 0.000000 7.915554 9.633159 9.959466 11.312752 3.338298 8.693412 3.751586 4.816571 2.896364 6.824005 5.260220 6.018946 5.681029 2.147329 7.704402 6.317620 6.487943 8.189526 4.481178 8.640874 7.570000 9.319631 1.091433 8.332781 9.274402 2.733865 8.697025 9.598020 9.981282 4.829252 6.014238 2.504237 6.350167 9.207061 8.200109 1.775443 0.000000 6.325539 8.880746 8.915686 10.333601 2.637814 7.412336 3.179427 4.641590 3.500279 6.197133 4.999026 5.420228 4.799306 2.161881 6.499934 5.434309 5.427636 6.988136 3.942179 7.396265 6.514636 8.231604 1.092483 6.963214 8.214773 2.774769 7.423121 8.604474 9.006889 4.372642 5.198925 3.074592 5.342805 7.939881 7.182616 1.780278 1.779506 0.000000 4.864543 4.992121 5.763348 4.976535 6.688068 2.599035 6.373366 5.669641 8.229690 7.838568 7.396135 6.993800 4.897150 7.684826 3.345003 5.648904 3.680448 4.387391 5.688840 2.134747 5.442136 3.397658 8.880332 3.389676 1.082965 7.376503 3.880735 2.159808 4.651169 6.390424 5.347552 8.058641 3.403384 4.625515 6.330023 9.285386 9.697503 8.732550 0.000000 2.857796 3.682616 2.394447 3.740788 6.836834 4.554193 5.403953 7.093478 7.487480 9.588161 9.009998 8.709395 6.383862 7.460754 5.285035 7.421862 5.205378 6.511121 6.721543 3.393967 7.480893 2.157969 8.051897 2.144851 3.879321 6.726921 1.081289 3.410523 2.732173 4.900890 3.445400 8.337551 4.481724 6.851295 8.453880 8.754300 8.700463 7.375644 4.961939 0.000000 5.618961 2.853443 4.017016 2.793483 7.753743 4.534363 6.555970 6.693623 8.273925 9.876865 9.085761 8.894703 6.544137 8.422190 5.357862 7.593614 5.315389 6.608627 6.913731 3.386570 7.626076 2.158297 9.609940 3.869669 2.145383 7.666696 3.407589 1.083227 2.693493 6.007246 4.803587 8.861810 4.575835 6.917566 8.600449 10.251034 10.248788 9.385416 2.493514 4.306096 0.000000 6.069762 5.357201 5.715326 7.205732 4.633245 7.191559 2.078053 4.973959 2.764491 8.944030 7.395446 7.830424 5.928243 4.104177 6.876696 7.221855 5.720750 8.024339 5.013582 6.404274 8.172729 5.723617 4.618940 5.784951 6.667604 2.703409 5.420522 6.349240 5.875036 1.092052 2.176208 4.826131 4.867519 8.927232 9.171225 5.677128 4.684337 4.299800 7.383440 5.263203 6.861911 0.000000 6.419265 4.826592 5.828543 6.827352 4.484264 6.776569 2.080416 3.986380 2.613558 8.589822 6.873927 7.391729 5.401542 4.043590 6.429790 6.768044 5.192183 7.619728 4.411106 5.989953 7.763213 5.374947 5.062387 5.736172 5.948333 2.608874 5.429015 5.644240 5.588419 1.091495 2.172941 4.466753 4.272795 8.556514 8.789169 6.032684 5.199509 5.058740 6.475683 5.598535 5.963885 1.776886 0.000000 4.261297 3.496955 4.196916 5.017465 4.463259 4.515095 2.654577 4.056598 4.548163 7.911091 6.681868 6.783851 4.378082 4.815094 4.498694 5.739145 3.576563 5.840955 4.104934 3.557120 6.360224 3.092959 5.851390 3.285433 3.606007 3.875050 3.050252 3.383568 3.763068 2.156464 1.092228 5.454658 2.506229 6.623652 7.438945 6.644471 6.397299 5.580283 4.319668 3.470348 3.981688 3.080589 2.505455 0.000000 3.675514 4.214176 4.050108 5.529477 4.581395 5.082287 2.633759 5.007285 4.632894 8.257522 7.185408 7.223735 4.976989 4.843800 5.079088 6.230225 4.270485 6.320801 4.715796 4.187906 6.814913 3.659324 5.450016 3.338870 4.678503 3.925784 3.017684 4.451664 4.184792 2.157145 1.092431 5.733256 3.387670 7.057762 7.847451 6.297991 5.970215 4.878465 5.569263 2.885745 5.228062 2.524977 3.078402 1.777054 0.000000 5.065311 2.909187 3.356416 4.695067 5.698202 5.980856 3.343756 5.521053 4.834332 9.492909 8.198238 8.372286 6.033506 5.726081 6.125702 7.388570 5.276062 7.471164 5.604870 4.853186 8.020817 3.401508 6.530783 4.206296 4.842441 4.485944 3.424423 4.175819 3.371405 2.138190 1.092894 6.428471 4.229705 8.199593 9.091348 7.471609 6.866357 6.134761 5.680676 3.373033 4.634173 2.511427 2.522019 1.770563 1.772665 0.000000 C19H15ClF3NO7 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 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3409,-1.6271,2.5189;4.8416,1.5676,-1.2542;5.4464,1.0961,.78;6.2034,-.0819,-.8843;-2.9413,1.2024,.359;.7018,-2.9957,-.0638;-.7842,2.6866,.295;-2.3552,1.1221,-1.82;-1.8739,4.5519,-.3511;-5.5009,-2.3279,-.068;-4.9567,-.4127,-.9187;-4.6637,-1.5096,-.4417;-2.2711,-.8728,-.4995;-3.168,2.6323,.2697;-.5909,-2.5599,-.1559;-3.2529,-1.8535,-.3256;-.9313,-1.2312,-.4142;-1.5749,-3.5373,.0168;-2.556,.5798,-.7585;1.7455,-2.0897,-.141;-2.9069,-3.1819,-.0671;3.9278,-.3951,-.2874;-3.8058,3.0562,1.5827;2.1853,-1.4181,1.0009;2.3973,-1.9111,-1.3564;-1.8704,3.3972,.0214;3.2842,-.5692,.9331;3.4907,-1.0599,-1.4347;5.0976,.5412,-.4001;.5163,3.3202,.078;1.5625,2.2516,.2888;-3.8282,2.8337,-.5752;-.1683,-.4734,-.5379;-1.2796,-4.5607,.2102;-3.6831,-3.9252,.0525;-4.7481,2.5224,1.7183;-4.008,4.1285,1.5607;-3.1428,2.8338,2.422;2.0338,-2.4439,-2.2263;3.6192,-.0496,1.8202;3.9965,-.9138,-2.3813;.6121,4.1447,.7876;.5344,3.7224,-.9366;1.4442,1.4424,-.4351;1.4981,1.8358,1.297;2.5567,2.6859,.1572; 0.1916457 0.0898328 0.0695799 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= 780 RedAO= T EigKep= 1.31D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.76D-07 NBFU= 775 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= 799 799 799 799 799 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.59481452419 -2074.59481452446 -0.000000000261 -2074.59481452 2 2.067714823544e+03 -1.170635918292e+04 4.150097300020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14262 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 7.75D-14 1.00D-09 XBig12= 3.86D+02 1.21D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 7.75D-14 1.00D-09 XBig12= 1.07D+02 2.68D+00. 138 vectors produced by pass 2 Test12= 7.75D-14 1.00D-09 XBig12= 6.66D-01 9.09D-02. 138 vectors produced by pass 3 Test12= 7.75D-14 1.00D-09 XBig12= 4.44D-03 4.61D-03. 138 vectors produced by pass 4 Test12= 7.75D-14 1.00D-09 XBig12= 2.32D-05 3.08D-04. 130 vectors produced by pass 5 Test12= 7.75D-14 1.00D-09 XBig12= 4.60D-08 1.26D-05. 68 vectors produced by pass 6 Test12= 7.75D-14 1.00D-09 XBig12= 7.63D-11 4.65D-07. 3 vectors produced by pass 7 Test12= 7.75D-14 1.00D-09 XBig12= 1.09D-13 2.48D-08. 1 vectors produced by pass 8 Test12= 7.75D-14 1.00D-09 XBig12= 1.53D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 892 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.210 21.325 360.610 -17.525 -15.230 297.981 474.788 23.453 417.141 -22.428 -29.274 362.758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69237.800S 2023-03-30T10:52:24.000 -101.57464 -24.72898 -24.72403 -24.72373 -19.20086 -19.19108 -19.18194 -19.17746 -19.17670 -19.13875 -19.12811 -14.57248 -10.44463 -10.33561 -10.31904 -10.28018 -10.27336 -10.26379 -10.25712 -10.25444 -10.23645 -10.23007 -10.22422 -10.21512 -10.21492 -10.21048 -10.20921 -10.20627 -10.20354 -10.17228 -10.16334 -9.48935 -7.25408 -7.24416 -7.24365 -1.33104 -1.25372 -1.24530 -1.23978 -1.14127 -1.12278 -1.12073 -1.07815 -1.05021 -1.03799 -0.92337 -0.91141 -0.87266 -0.83612 -0.82192 -0.80587 -0.79524 -0.77571 -0.76990 -0.74175 -0.71482 -0.69015 -0.67524 -0.65756 -0.65125 -0.64153 -0.62376 -0.61320 -0.60956 -0.60857 -0.59180 -0.58190 -0.57836 -0.57461 -0.55814 -0.54673 -0.53434 -0.52873 -0.52504 -0.51445 -0.50371 -0.50135 -0.48915 -0.48899 -0.48766 -0.48216 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1.50805 1.51474 1.51837 1.52413 1.52707 1.53166 1.53521 1.53856 1.54104 1.55253 1.55950 1.56180 1.56704 1.57066 1.58006 1.58233 1.59080 1.59704 1.60274 1.60626 1.61271 1.62149 1.63383 1.63761 1.63906 1.64949 1.66321 1.66500 1.67496 1.67836 1.68776 1.69006 1.69286 1.70494 1.71399 1.72239 1.72417 1.73237 1.73786 1.74393 1.75077 1.75949 1.76647 1.77787 1.77998 1.78742 1.79203 1.80801 1.82956 1.83686 1.84785 1.85629 1.87048 1.87464 1.87777 1.88545 1.88698 1.90246 1.91138 1.92030 1.92168 1.92422 1.93850 1.94198 1.95096 1.96793 1.97083 1.97664 1.98403 1.98695 1.98864 2.00488 2.00957 2.02277 2.03391 2.03833 2.03986 2.05264 2.05979 2.06789 2.08993 2.09733 2.10517 2.11184 2.13346 2.14111 2.14278 2.15209 2.16377 2.17431 2.18291 2.19872 2.21154 2.22338 2.22744 2.24074 2.26154 2.27113 2.28335 2.29377 2.31146 2.31528 2.32012 2.32412 2.33762 2.35600 2.36025 2.36912 2.40881 2.43009 2.44478 2.47261 2.47882 2.48247 2.49686 2.51721 2.53202 2.53771 2.54406 2.55796 2.56226 2.56954 2.58602 2.59803 2.60421 2.61824 2.63372 2.65195 2.65265 2.66105 2.66541 2.67445 2.68784 2.70393 2.70782 2.71198 2.71789 2.72642 2.73345 2.75047 2.75258 2.75899 2.77045 2.77154 2.77710 2.79137 2.79462 2.80134 2.81170 2.81440 2.81739 2.83049 2.83638 2.84343 2.84480 2.85722 2.86174 2.86942 2.88244 2.88630 2.89780 2.90982 2.91509 2.92623 2.93383 2.93767 2.94667 2.95644 2.96697 2.98263 2.99489 3.00198 3.01067 3.04050 3.04430 3.06467 3.07137 3.07579 3.09509 3.10417 3.10965 3.11891 3.12105 3.15601 3.17689 3.19289 3.19749 3.20622 3.21397 3.22983 3.24899 3.27500 3.28734 3.29465 3.32053 3.32869 3.33548 3.34582 3.34941 3.36248 3.36668 3.37790 3.39232 3.43360 3.45366 3.51833 3.52637 3.56045 3.56764 3.59155 3.61012 3.61323 3.64106 3.65210 3.66636 3.68990 3.70095 3.73569 3.74005 3.75132 3.75545 3.76106 3.77256 3.79634 3.80845 3.81496 3.81984 3.82600 3.83218 3.84041 3.84420 3.85052 3.89504 3.90005 3.92757 3.95730 3.99115 4.03539 4.05642 4.07714 4.09815 4.10300 4.11735 4.13321 4.15256 4.16550 4.18598 4.19321 4.20570 4.23504 4.24730 4.29466 4.32411 4.53257 4.69580 4.73385 4.82417 4.84049 4.89334 4.93075 5.00047 5.03667 5.06644 5.08384 5.09289 5.11270 5.13417 5.16865 5.21313 5.21876 5.25143 5.37975 5.39636 5.42833 5.57866 5.70092 5.73032 5.86404 5.90486 5.90854 6.24509 6.31003 6.35360 6.37316 6.38192 6.39529 6.42304 6.49537 6.70524 6.76038 9.81928 23.47511 23.59203 23.61109 23.79892 23.84869 23.85484 23.87636 23.90740 23.91260 23.92995 23.93982 23.96931 24.00227 24.01502 24.01884 24.06712 24.09440 24.15490 24.16546 26.02058 26.29179 26.82276 35.40048 49.88258 49.90481 49.92270 49.96789 49.98731 50.00099 50.00560 66.74186 66.77036 66.82840 215.82093 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 44 45 46 Cl F F F O O O O O O O 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 0.237113 -0.068046 -0.140294 -0.087697 0.221321 0.026880 -0.069620 -0.180252 -0.354763 -0.036132 -0.043252 -0.182525 0.830720 -0.044862 -0.882538 0.208757 0.357007 -0.266339 -0.603827 -1.405439 -0.409802 -0.803424 -0.456736 1.156992 -0.179245 0.118648 -0.080971 0.169037 0.761909 -0.115403 -0.542760 0.232356 0.232174 0.180003 0.197612 0.178192 0.189007 0.181784 0.184318 0.179770 0.186492 0.199059 0.200634 0.169298 0.178002 0.176840 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O O O O O N C C C C C C C C C C C C C C C C C C C 0.237113 -0.068046 -0.140294 -0.087697 0.221321 0.026880 -0.069620 -0.180252 -0.354763 -0.036132 -0.043252 -0.182525 0.830720 0.187495 -0.882538 0.208757 0.589182 -0.086336 -0.603827 -1.405439 -0.212190 -0.803424 0.092246 1.156992 0.005073 0.118648 0.098800 0.355529 0.761909 0.284290 -0.018620 0.00000 2.42659711e+00 -1.75640814e+00 9.00076648e-01 4.48210273e+02 2.13252576e+01 3.60610226e+02 -1.75253130e+01 -1.52295776e+01 2.97981296e+02 -9.4096 -6.2245 0.0012 0.0017 0.0020 5.4370 13.6903 23.2680 25.2538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2741 23.0094 24.9120 27.3929 34.2481 41.6062 47.2470 51.0604 62.9586 87.5501 90.8461 96.1698 105.5718 134.5334 142.9139 146.2564 157.7458 163.1201 185.2445 202.0321 226.6785 240.2069 245.8701 254.7366 277.4527 288.4027 299.8139 313.9584 320.7139 330.7280 357.4421 371.0381 386.8830 394.8371 403.5701 428.1936 447.5040 457.8880 486.1571 508.6702 526.0327 532.7402 564.4211 579.9986 609.4372 632.5334 648.0127 652.7324 664.8024 680.7284 706.1875 710.2605 743.3140 756.2979 763.1275 768.7359 787.7939 825.9703 833.4573 849.3064 860.4640 866.0511 868.6423 884.1101 886.0826 904.2830 910.2429 929.7544 970.8745 986.5824 989.9779 1015.8687 1048.6281 1056.7352 1069.3295 1077.2954 1083.0032 1097.2573 1098.4709 1133.5118 1147.6906 1156.0459 1172.0300 1174.3272 1178.1700 1219.1707 1250.6606 1271.4818 1284.2135 1289.8520 1301.8113 1308.4605 1312.5747 1327.1957 1327.8008 1342.7760 1363.8271 1373.5492 1394.9970 1410.6686 1424.8200 1428.3280 1443.7938 1472.4643 1477.4089 1479.9849 1483.8943 1504.8949 1506.5634 1519.5999 1523.1912 1614.3378 1618.3394 1638.2975 1645.6172 1735.3434 1747.9275 3036.4851 3044.8240 3062.1100 3096.7454 3099.9022 3109.6515 3123.0221 3123.3656 3128.5220 3194.6789 3203.6508 3207.6900 3208.0959 3220.4065 3226.0888 7.2188 7.1239 10.8019 8.6088 13.9453 5.0547 7.2739 5.9797 5.8063 6.0174 3.1000 5.2874 6.0044 3.7243 7.1387 10.8503 6.0024 5.8151 8.2533 4.0775 5.6769 1.9128 2.0919 5.0381 1.7517 3.3964 7.1131 4.9218 8.8290 9.8243 8.1467 7.1948 4.9711 7.2992 3.7371 8.2415 4.1790 3.5320 6.5878 7.9024 8.6729 5.9297 7.3354 9.1893 7.6466 4.6068 7.5715 4.7347 4.0130 7.0962 9.9967 4.7431 5.8536 4.8598 5.5717 5.0809 7.0865 5.6775 1.1170 1.6049 2.4623 4.3146 3.5794 4.3698 2.7156 1.7286 1.4669 3.3585 4.2774 1.4003 1.3374 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Gaussian 16 30-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H15ClF3NO7)] 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 0 0 0 446.65400959999977 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/octanol #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 lactofen CONF138 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 44 45 46 35 19 19 19 16 16 16 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 811 A 780 A 780 1253 811 118 118 3414.0018663494 46 46 46 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 -0.0576863455 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.057766 0.000000 5.224387 2.173980 0.000000 6.132890 2.170751 2.175025 0.000000 5.568510 7.956670 8.398905 9.317709 0.000000 2.991979 6.275267 6.321934 6.279432 5.574445 0.000000 5.298062 5.941502 6.448649 7.607973 2.619138 5.884311 0.000000 6.328119 7.232740 8.223498 8.693368 2.257821 5.420844 3.064100 0.000000 7.533369 7.404014 8.173656 9.327316 3.586456 7.980155 2.254843 3.762007 0.000000 7.348075 11.115301 11.501627 11.945784 4.381488 6.238526 6.893821 4.986758 7.782522 0.000000 7.276835 10.002062 10.648357 11.165068 2.881502 6.278646 5.337469 3.152109 5.871378 2.165192 0.000000 6.695812 10.023930 10.511702 10.969358 3.310992 5.580233 5.762027 3.762252 6.673292 1.228951 1.231537 0.000000 4.767155 7.557447 8.066786 8.519968 2.343590 3.678898 3.938394 2.393836 5.441220 3.568699 2.756859 2.476567 0.000000 6.597879 8.222487 8.765176 9.824529 1.450554 6.838204 2.384561 2.703326 2.396825 5.491893 3.726110 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2.505455 0.000000 3.675514 4.214176 4.050108 5.529477 4.581395 5.082287 2.633759 5.007285 4.632894 8.257522 7.185408 7.223735 4.976989 4.843800 5.079088 6.230225 4.270485 6.320801 4.715796 4.187906 6.814913 3.659324 5.450016 3.338870 4.678503 3.925784 3.017684 4.451664 4.184792 2.157145 1.092431 5.733256 3.387670 7.057762 7.847451 6.297991 5.970215 4.878465 5.569263 2.885745 5.228062 2.524977 3.078402 1.777054 0.000000 5.065311 2.909187 3.356416 4.695067 5.698202 5.980856 3.343756 5.521053 4.834332 9.492909 8.198238 8.372286 6.033506 5.726081 6.125702 7.388570 5.276062 7.471164 5.604870 4.853186 8.020817 3.401508 6.530783 4.206296 4.842441 4.485944 3.424423 4.175819 3.371405 2.138190 1.092894 6.428471 4.229705 8.199593 9.091348 7.471609 6.866357 6.134761 5.680676 3.373033 4.634173 2.511427 2.522019 1.770563 1.772665 0.000000 C19H15ClF3NO7 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 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3409,-1.6271,2.5189;4.8416,1.5676,-1.2542;5.4464,1.0961,.78;6.2034,-.0819,-.8843;-2.9413,1.2024,.359;.7018,-2.9957,-.0638;-.7842,2.6866,.295;-2.3552,1.1221,-1.82;-1.8739,4.5519,-.3511;-5.5009,-2.3279,-.068;-4.9567,-.4127,-.9187;-4.6637,-1.5096,-.4417;-2.2711,-.8728,-.4995;-3.168,2.6323,.2697;-.5909,-2.5599,-.1559;-3.2529,-1.8535,-.3256;-.9313,-1.2312,-.4142;-1.5749,-3.5373,.0168;-2.556,.5798,-.7585;1.7455,-2.0897,-.141;-2.9069,-3.1819,-.0671;3.9278,-.3951,-.2874;-3.8058,3.0562,1.5827;2.1853,-1.4181,1.0009;2.3973,-1.9111,-1.3564;-1.8704,3.3972,.0214;3.2842,-.5692,.9331;3.4907,-1.0599,-1.4347;5.0976,.5412,-.4001;.5163,3.3202,.078;1.5625,2.2516,.2888;-3.8282,2.8337,-.5752;-.1683,-.4734,-.5379;-1.2796,-4.5607,.2102;-3.6831,-3.9252,.0525;-4.7481,2.5224,1.7183;-4.008,4.1285,1.5607;-3.1428,2.8338,2.422;2.0338,-2.4439,-2.2263;3.6192,-.0496,1.8202;3.9965,-.9138,-2.3813;.6121,4.1447,.7876;.5344,3.7224,-.9366;1.4442,1.4424,-.4351;1.4981,1.8358,1.297;2.5567,2.6859,.1572; 0.1916457 0.0898328 0.0695799 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= 780 RedAO= T EigKep= 1.31D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.76D-07 NBFU= 775 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= 799 799 799 799 799 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.59481452414 -2074.59481452463 -0.000000000488 -2074.59481452 2 2.067714823329e+03 -1.170635918179e+04 4.150097299104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.27820 0.27970 0.28323 0.28554 0.28695 0.29024 0.29381 0.29638 0.29911 0.30078 0.30449 0.30640 0.30774 0.31247 0.31934 0.32243 0.32498 0.32796 0.32956 0.33118 0.33669 0.34025 0.34122 0.34509 0.34875 0.35193 0.35574 0.35853 0.36049 0.36354 0.36467 0.36707 0.37329 0.37514 0.37859 0.38067 0.38435 0.38802 0.39106 0.39598 0.39815 0.40417 0.40643 0.40828 0.41274 0.41624 0.41907 0.42236 0.42902 0.43452 0.43632 0.43836 0.44630 0.44800 0.45504 0.45774 0.46080 0.46472 0.47041 0.48021 0.48316 0.48991 0.49166 0.49752 0.50194 0.50923 0.51557 0.52153 0.52389 0.52763 0.53275 0.54279 0.54285 0.54617 0.54980 0.55139 0.56237 0.56449 0.57464 0.57746 0.58134 0.58855 0.59239 0.59855 0.60046 0.60816 0.61194 0.61710 0.62782 0.63070 0.63835 0.64059 0.64380 0.65124 0.65282 0.65715 0.66066 0.66628 0.66724 0.67199 0.67556 0.68330 0.68960 0.69450 0.69604 0.69957 0.70125 0.70693 0.70822 0.71272 0.71410 0.72231 0.72693 0.73070 0.73688 0.74104 0.74659 0.74904 0.75112 0.75391 0.76260 0.77484 0.77813 0.78470 0.78727 0.79382 0.80938 0.81426 0.82261 0.82898 0.83274 0.84079 0.85236 0.85746 0.86497 0.86705 0.87404 0.87602 0.88322 0.88961 0.89554 0.89793 0.91266 0.91494 0.91943 0.93237 0.93846 0.94311 0.94708 0.95269 0.95901 0.97045 0.97094 0.98845 0.99192 1.00118 1.00385 1.01113 1.02368 1.02568 1.02904 1.03936 1.04197 1.04735 1.05465 1.05673 1.06632 1.06869 1.07124 1.08083 1.08890 1.10204 1.10371 1.10741 1.11745 1.12673 1.13388 1.14140 1.14688 1.15838 1.16961 1.17137 1.17622 1.19349 1.19851 1.20219 1.21765 1.22359 1.22911 1.24479 1.24513 1.25699 1.26096 1.26432 1.26757 1.27246 1.28042 1.29371 1.29814 1.30357 1.30716 1.31191 1.32997 1.33284 1.33889 1.35107 1.36277 1.36890 1.37417 1.38700 1.39493 1.39988 1.40727 1.41533 1.43030 1.43271 1.43832 1.44024 1.45510 1.46468 1.47501 1.48343 1.48648 1.49526 1.50333 1.50805 1.51474 1.51837 1.52413 1.52707 1.53166 1.53521 1.53856 1.54104 1.55253 1.55950 1.56180 1.56704 1.57066 1.58006 1.58233 1.59080 1.59704 1.60274 1.60626 1.61271 1.62149 1.63383 1.63761 1.63906 1.64949 1.66321 1.66500 1.67496 1.67836 1.68776 1.69006 1.69286 1.70494 1.71399 1.72239 1.72417 1.73237 1.73786 1.74393 1.75077 1.75949 1.76647 1.77787 1.77998 1.78742 1.79203 1.80801 1.82956 1.83686 1.84785 1.85629 1.87048 1.87464 1.87777 1.88545 1.88698 1.90246 1.91138 1.92030 1.92168 1.92422 1.93850 1.94198 1.95096 1.96793 1.97083 1.97664 1.98403 1.98695 1.98864 2.00488 2.00957 2.02277 2.03391 2.03833 2.03986 2.05264 2.05979 2.06789 2.08993 2.09733 2.10517 2.11184 2.13346 2.14111 2.14278 2.15209 2.16377 2.17431 2.18291 2.19872 2.21154 2.22338 2.22744 2.24074 2.26154 2.27113 2.28335 2.29377 2.31146 2.31528 2.32012 2.32412 2.33762 2.35600 2.36025 2.36912 2.40881 2.43009 2.44478 2.47261 2.47882 2.48247 2.49686 2.51721 2.53202 2.53771 2.54406 2.55796 2.56226 2.56954 2.58602 2.59803 2.60421 2.61824 2.63372 2.65195 2.65265 2.66105 2.66541 2.67445 2.68784 2.70393 2.70782 2.71198 2.71789 2.72642 2.73345 2.75047 2.75258 2.75899 2.77045 2.77154 2.77710 2.79137 2.79462 2.80134 2.81170 2.81440 2.81739 2.83049 2.83638 2.84343 2.84480 2.85722 2.86174 2.86942 2.88244 2.88630 2.89780 2.90982 2.91509 2.92623 2.93383 2.93767 2.94667 2.95644 2.96697 2.98263 2.99489 3.00198 3.01067 3.04050 3.04430 3.06467 3.07137 3.07579 3.09509 3.10417 3.10965 3.11891 3.12105 3.15601 3.17689 3.19289 3.19749 3.20622 3.21397 3.22983 3.24899 3.27500 3.28734 3.29465 3.32053 3.32869 3.33548 3.34582 3.34941 3.36248 3.36668 3.37790 3.39232 3.43360 3.45366 3.51833 3.52637 3.56045 3.56764 3.59155 3.61012 3.61323 3.64106 3.65210 3.66636 3.68990 3.70095 3.73569 3.74005 3.75132 3.75545 3.76106 3.77256 3.79634 3.80845 3.81496 3.81984 3.82600 3.83218 3.84041 3.84420 3.85052 3.89504 3.90005 3.92757 3.95730 3.99115 4.03539 4.05642 4.07714 4.09815 4.10300 4.11735 4.13321 4.15256 4.16550 4.18598 4.19321 4.20570 4.23504 4.24730 4.29466 4.32411 4.53257 4.69580 4.73385 4.82417 4.84049 4.89334 4.93075 5.00047 5.03667 5.06644 5.08384 5.09289 5.11270 5.13417 5.16865 5.21313 5.21876 5.25143 5.37975 5.39636 5.42833 5.57866 5.70092 5.73032 5.86404 5.90486 5.90854 6.24509 6.31003 6.35360 6.37316 6.38192 6.39529 6.42304 6.49537 6.70524 6.76038 9.81928 23.47511 23.59203 23.61109 23.79892 23.84869 23.85484 23.87636 23.90740 23.91260 23.92995 23.93982 23.96931 24.00227 24.01502 24.01884 24.06712 24.09440 24.15490 24.16546 26.02058 26.29179 26.82276 35.40048 49.88258 49.90481 49.92270 49.96789 49.98731 50.00099 50.00560 66.74186 66.77036 66.82840 215.82093 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 44 45 46 Cl F F F O O O O O O O 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 0.237113 -0.068046 -0.140294 -0.087697 0.221321 0.026880 -0.069620 -0.180252 -0.354763 -0.036132 -0.043252 -0.182525 0.830720 -0.044862 -0.882538 0.208757 0.357007 -0.266339 -0.603827 -1.405439 -0.409802 -0.803424 -0.456736 1.156992 -0.179245 0.118648 -0.080971 0.169037 0.761909 -0.115403 -0.542760 0.232356 0.232174 0.180003 0.197612 0.178192 0.189007 0.181784 0.184318 0.179770 0.186492 0.199059 0.200634 0.169298 0.178002 0.176840 -0.00000 6.1678 -4.4643 2.2878 7.9502 -226.5434 -186.3685 -184.6635 -0.8671 -14.0657 15.7518 -27.3516 12.8233 14.5283 -0.8671 -14.0657 15.7518 148.0230 -108.4402 2.1140 24.4697 50.7099 45.5335 43.0664 3.7152 23.5808 -10.6320 -13601.3866 -5781.6736 -1323.4290 -514.1592 -138.5243 416.8147 123.6722 -100.6684 34.3086 -2851.8549 -2114.2649 -1118.9429 105.1945 -93.4918 0.8246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-03-30T00:00:00.000 0 Wavefunction lactofen CONF138 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2074.5948145 RMSD=2.515e-10 Dipole=-1.7991835,2.3742049,0.9537142 Quadrupole=-18.2082623,8.2084192,9.9998431,8.1099273,6.203352,-14.2743564 PG=C01 [X(C19H15Cl1F3N1O7)] 0 -0.86064784 1.8587652714 2.474602085 0 -5.0931748131 0.0100226916 -1.4451417976 0 -5.5643124485 0.5686700365 0.6023274483 0 -5.9000349573 1.9795860276 -1.0185796777 0 2.4062512431 -2.0531701873 0.2312935212 0 0.208636783 3.0622269417 -0.0473515083 0 -0.0966731042 -2.8124494561 0.094360099 0 1.9114465772 -1.7210140074 -1.9464562913 0 0.3907192485 -4.8953802839 -0.6184951623 0 5.9194482019 0.5510994988 -0.0382680343 0 4.8380742041 -1.0780622194 -0.9680625022 0 4.8811588304 0.0382042147 -0.4496258992 0 2.4094037008 0.1570279085 -0.5480823324 0 2.1923688148 -3.4805487102 0.0865440144 0 1.3109173687 2.2596128876 -0.1483781583 0 3.6381264878 0.7880741784 -0.3289700753 0 1.2389917962 0.9004321367 -0.4572791335 0 2.5406930776 2.8869292819 0.0694255758 0 2.2472605631 -1.3033573104 -0.8629993497 0 -1.0583248757 2.5175522436 -0.1672409466 0 3.704634485 2.1487611714 -0.0200496683 0 -3.6472520057 1.5684593795 -0.3951029086 0 2.6485532633 -4.1244048343 1.3857167674 0 -1.7009401478 1.9696844049 0.9441086827 0 -1.7114107004 2.588307112 -1.3929434141 0 0.7291550541 -3.8078295523 -0.2003559754 0 -3.0034468046 1.4956923198 0.8354951324 0 -3.0091095477 2.1108510006 -1.5121311373 0 -5.0429242554 1.0342840939 -0.5525214041 0 -1.5236149484 -3.0150000424 -0.1560702515 0 -2.2020978488 -1.6884777998 0.0904599047 0 2.7761915474 -3.841511205 -0.761444966 0 0.2852646427 0.4136734088 -0.6159365347 0 2.5646302389 3.9440208364 0.3015106278 0 4.6666307349 2.6177344713 0.1340809505 0 3.7054198084 -3.9057248031 1.5485402233 0 2.5180106943 -5.2061500013 1.3223754798 0 2.0684188989 -3.7423652396 2.2289301686 0 -1.1882756338 3.0172561833 -2.2386062753 0 -3.4957080799 1.0701035127 1.6990573167 0 -3.5181728232 2.1587749708 -2.4670858661 0 -1.8766164593 -3.796990651 0.5195469402 0 -1.6437643559 -3.3560382632 -1.1859333931 0 -1.831942983 -0.9273564043 -0.5999320091 0 -2.0335311635 -1.3481937507 1.1147628386 0 -3.2784801872 -1.7968211454 -0.0647181489 Gaussian 16 30-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H15ClF3NO7)] 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 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8606,1.8588,2.4746;-5.0932,.01,-1.4451;-5.5643,.5687,.6023;-5.9,1.9796,-1.0186;2.4063,-2.0532,.2313;.2086,3.0622,-.0474;-.0967,-2.8124,.0944;1.9114,-1.721,-1.9465;.3907,-4.8954,-.6185;5.9194,.5511,-.0383;4.8381,-1.0781,-.9681;4.8812,.0382,-.4496;2.4094,.157,-.5481;2.1924,-3.4805,.0865;1.3109,2.2596,-.1484;3.6381,.7881,-.329;1.239,.9004,-.4573;2.5407,2.8869,.0694;2.2473,-1.3034,-.863;-1.0583,2.5176,-.1672;3.7046,2.1488,-.02;-3.6473,1.5685,-.3951;2.6486,-4.1244,1.3857;-1.7009,1.9697,.9441;-1.7114,2.5883,-1.3929;.7292,-3.8078,-.2004;-3.0034,1.4957,.8355;-3.0091,2.1109,-1.5121;-5.0429,1.0343,-.5525;-1.5236,-3.015,-.1561;-2.2021,-1.6885,.0905;2.7762,-3.8415,-.7614;.2853,.4137,-.6159;2.5646,3.944,.3015;4.6666,2.6177,.1341;3.7054,-3.9057,1.5485;2.518,-5.2062,1.3224;2.0684,-3.7424,2.2289;-1.1883,3.0173,-2.2386;-3.4957,1.0701,1.6991;-3.5182,2.1588,-2.4671;-1.8766,-3.797,.5195;-1.6438,-3.356,-1.1859;-1.8319,-.9274,-.5999;-2.0335,-1.3482,1.1148;-3.2785,-1.7968,-.0647; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/octanol #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 lactofen CONF138 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 44 45 46 35 19 19 19 16 16 16 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 811 A 780 A 780 1253 811 118 118 3414.0018663494 46 46 46 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 -0.0576863455 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.057766 0.000000 5.224387 2.173980 0.000000 6.132890 2.170751 2.175025 0.000000 5.568510 7.956670 8.398905 9.317709 0.000000 2.991979 6.275267 6.321934 6.279432 5.574445 0.000000 5.298062 5.941502 6.448649 7.607973 2.619138 5.884311 0.000000 6.328119 7.232740 8.223498 8.693368 2.257821 5.420844 3.064100 0.000000 7.533369 7.404014 8.173656 9.327316 3.586456 7.980155 2.254843 3.762007 0.000000 7.348075 11.115301 11.501627 11.945784 4.381488 6.238526 6.893821 4.986758 7.782522 0.000000 7.276835 10.002062 10.648357 11.165068 2.881502 6.278646 5.337469 3.152109 5.871378 2.165192 0.000000 6.695812 10.023930 10.511702 10.969358 3.310992 5.580233 5.762027 3.762252 6.673292 1.228951 1.231537 0.000000 4.767155 7.557447 8.066786 8.519968 2.343590 3.678898 3.938394 2.393836 5.441220 3.568699 2.756859 2.476567 0.000000 6.597879 8.222487 8.765176 9.824529 1.450554 6.838204 2.384561 2.703326 2.396825 5.491893 3.726110 4.460795 3.698894 0.000000 3.428761 6.910474 7.119806 7.268666 4.465871 1.367267 5.269350 4.408981 7.229226 4.916269 4.924712 4.215689 2.405681 5.812194 0.000000 5.407899 8.836675 9.252045 9.637001 3.147075 4.124619 5.204969 3.448653 6.552185 2.311946 2.308848 1.456706 1.398567 4.525926 2.759337 0.000000 3.731329 6.470320 6.893314 7.241915 3.249676 2.429615 3.984193 3.088984 5.859778 4.712141 4.138687 3.742843 1.389518 4.516377 1.395695 2.405189 0.000000 4.290818 8.297376 8.446859 8.558792 4.944579 2.341549 6.280067 5.068814 8.103084 4.108976 4.698457 3.723228 2.801948 6.377021 1.397610 2.401723 2.432697 0.000000 5.549567 7.479696 8.165313 8.785235 1.336029 4.886675 2.947528 1.208754 4.050822 4.195730 2.602712 2.984642 1.502727 2.375880 3.752623 2.567836 2.457214 4.302792 0.000000 2.729910 4.919426 4.969336 4.945335 5.749228 1.384282 5.422373 5.472714 7.566699 7.250716 6.952502 6.442389 4.212156 6.827051 2.383316 5.007385 2.824334 3.625656 5.100032 0.000000 5.210488 9.165508 9.423238 9.657917 4.405133 3.613470 6.251131 4.679928 7.807695 2.730981 3.549057 2.454220 2.433812 5.829875 2.399716 1.396898 2.798015 1.381180 3.840784 4.779483 0.000000 4.010567 2.371076 2.381085 2.373348 7.081912 4.149717 5.660260 6.642775 7.624719 9.627258 8.906914 8.664782 6.220821 7.734703 5.012186 7.327354 4.932089 6.343880 6.573548 2.766811 7.384284 0.000000 7.021288 9.221801 9.491565 10.775793 2.383572 7.723636 3.305313 4.174086 3.115940 5.881057 4.428824 5.067576 4.703981 1.520034 6.700627 5.296400 5.534662 7.134638 3.629886 7.763261 6.514914 8.672784 0.000000 1.749515 4.588687 4.123748 4.635153 5.793141 2.413116 5.115129 5.918273 7.344786 7.813307 7.463502 6.999796 4.733633 6.752652 3.216966 5.614496 3.427884 4.426947 5.437530 1.395783 5.493806 2.396372 7.500069 0.000000 4.026653 4.252835 4.785906 4.249148 6.413782 2.392028 5.829890 5.657006 7.811805 8.013449 7.517881 7.131258 4.858603 7.366097 3.285034 5.743729 3.525516 4.506449 5.576466 1.390638 5.604604 2.404840 8.472942 2.417564 0.000000 6.464764 7.072836 7.707515 8.837977 2.465320 6.891446 1.326511 2.966729 1.213320 6.779799 4.992416 5.665090 4.320213 1.526571 6.095491 5.440679 4.742749 6.940767 3.002686 6.573175 6.660853 6.935081 2.509967 6.371407 6.949042 0.000000 2.722146 3.431542 2.733454 3.473035 6.498024 3.681159 5.249638 6.499433 7.381074 9.015197 8.447869 8.120518 5.745020 7.233284 4.490581 6.779911 4.474806 5.767139 6.187850 2.415197 6.793880 1.390738 7.989577 1.390320 2.798053 6.567545 0.000000 4.535799 2.959949 3.657638 2.935690 7.050158 3.661228 5.941548 6.251696 7.838667 9.182823 8.487843 8.226853 5.840128 7.802236 4.532613 6.880069 4.541387 5.822708 6.301398 2.404100 6.877652 1.396126 8.904217 2.786458 1.387873 7.122230 2.426891 0.000000 5.228258 1.359562 1.349933 1.358471 8.101664 5.652136 6.299303 7.609073 8.042994 10.985060 10.112804 9.974477 7.503785 8.552285 6.483523 8.687418 6.284064 7.831371 7.662099 4.269140 8.834329 1.502673 9.461906 3.779383 3.770979 7.542346 2.509772 2.493241 0.000000 5.577952 4.853270 5.453906 6.696482 4.064359 6.320222 1.462841 4.084058 2.722929 8.254098 6.699414 7.101363 5.067945 3.752883 5.988003 6.413801 4.801389 7.169534 4.201068 5.552095 7.349661 5.057180 4.584198 5.107731 5.741269 2.388621 4.849686 5.506355 5.379537 0.000000 4.479571 3.687994 4.081815 5.325354 4.624902 5.329149 2.386659 4.590352 4.184440 8.425662 7.145425 7.310653 5.007951 4.745827 5.290155 6.357472 4.340918 6.590058 4.566639 4.366385 7.044580 3.596093 5.580345 3.789726 4.553257 3.628839 3.366924 4.201722 3.987123 1.510224 0.000000 7.496116 8.787985 9.532764 10.451229 2.078593 7.400261 3.169341 2.578477 2.611810 5.449594 3.454085 4.424964 4.020991 1.090976 6.304490 4.728956 4.994149 6.783636 2.594669 7.449448 6.106966 8.406106 2.169475 7.531508 7.866380 2.122808 8.027464 8.334498 9.217136 4.420174 5.490415 0.000000 3.599005 5.456934 5.977102 6.393132 3.361800 2.709981 3.325397 2.995270 5.310102 5.665387 4.803888 4.614204 2.140663 4.392663 2.162884 3.385884 1.082452 3.416676 2.618905 2.536310 3.880425 4.104508 5.494170 2.966466 3.052783 4.265071 3.754070 3.812673 5.364585 3.903758 3.332418 4.932797 0.000000 4.561047 8.784595 8.806997 8.789323 5.999693 2.539679 7.264664 6.129651 9.149170 4.783531 5.657003 4.602816 3.884227 7.437004 2.147423 3.392624 3.405365 1.082534 5.384402 3.921778 2.150806 6.687006 8.141378 4.744052 4.795171 7.981981 6.105975 6.141367 8.189678 8.084003 7.381821 7.860607 4.301229 0.000000 6.050197 10.224867 10.444621 10.648487 5.190002 4.483771 7.223402 5.544764 8.677366 2.422857 3.860444 2.653434 3.408152 6.581283 3.386569 2.149394 3.879116 2.143888 4.714073 5.733755 1.081263 8.396527 7.148124 6.451517 6.558360 7.543437 7.783383 7.866634 9.861754 8.374427 8.107083 6.789520 4.961530 2.491079 0.000000 7.411876 10.085161 10.336511 11.553863 2.618193 7.957808 4.214950 4.495142 4.081997 5.223329 3.951186 4.574889 4.751994 2.146516 6.828218 5.055821 5.762441 7.048725 3.835892 8.178976 6.254380 9.370498 1.091467 8.007153 8.953593 3.453458 8.642490 9.521124 10.264096 5.571525 6.476183 2.490707 5.919427 8.029632 6.743897 0.000000 7.915554 9.633159 9.959466 11.312752 3.338298 8.693412 3.751586 4.816571 2.896364 6.824005 5.260220 6.018946 5.681029 2.147329 7.704402 6.317620 6.487943 8.189526 4.481178 8.640874 7.570000 9.319631 1.091433 8.332781 9.274402 2.733865 8.697025 9.598020 9.981282 4.829252 6.014238 2.504237 6.350167 9.207061 8.200109 1.775443 0.000000 6.325539 8.880746 8.915686 10.333601 2.637814 7.412336 3.179427 4.641590 3.500279 6.197133 4.999026 5.420228 4.799306 2.161881 6.499934 5.434309 5.427636 6.988136 3.942179 7.396265 6.514636 8.231604 1.092483 6.963214 8.214773 2.774769 7.423121 8.604474 9.006889 4.372642 5.198925 3.074592 5.342805 7.939881 7.182616 1.780278 1.779506 0.000000 4.864543 4.992121 5.763348 4.976535 6.688068 2.599035 6.373366 5.669641 8.229690 7.838568 7.396135 6.993800 4.897150 7.684826 3.345003 5.648904 3.680448 4.387391 5.688840 2.134747 5.442136 3.397658 8.880332 3.389676 1.082965 7.376503 3.880735 2.159808 4.651169 6.390424 5.347552 8.058641 3.403384 4.625515 6.330023 9.285386 9.697503 8.732550 0.000000 2.857796 3.682616 2.394447 3.740788 6.836834 4.554193 5.403953 7.093478 7.487480 9.588161 9.009998 8.709395 6.383862 7.460754 5.285035 7.421862 5.205378 6.511121 6.721543 3.393967 7.480893 2.157969 8.051897 2.144851 3.879321 6.726921 1.081289 3.410523 2.732173 4.900890 3.445400 8.337551 4.481724 6.851295 8.453880 8.754300 8.700463 7.375644 4.961939 0.000000 5.618961 2.853443 4.017016 2.793483 7.753743 4.534363 6.555970 6.693623 8.273925 9.876865 9.085761 8.894703 6.544137 8.422190 5.357862 7.593614 5.315389 6.608627 6.913731 3.386570 7.626076 2.158297 9.609940 3.869669 2.145383 7.666696 3.407589 1.083227 2.693493 6.007246 4.803587 8.861810 4.575835 6.917566 8.600449 10.251034 10.248788 9.385416 2.493514 4.306096 0.000000 6.069762 5.357201 5.715326 7.205732 4.633245 7.191559 2.078053 4.973959 2.764491 8.944030 7.395446 7.830424 5.928243 4.104177 6.876696 7.221855 5.720750 8.024339 5.013582 6.404274 8.172729 5.723617 4.618940 5.784951 6.667604 2.703409 5.420522 6.349240 5.875036 1.092052 2.176208 4.826131 4.867519 8.927232 9.171225 5.677128 4.684337 4.299800 7.383440 5.263203 6.861911 0.000000 6.419265 4.826592 5.828543 6.827352 4.484264 6.776569 2.080416 3.986380 2.613558 8.589822 6.873927 7.391729 5.401542 4.043590 6.429790 6.768044 5.192183 7.619728 4.411106 5.989953 7.763213 5.374947 5.062387 5.736172 5.948333 2.608874 5.429015 5.644240 5.588419 1.091495 2.172941 4.466753 4.272795 8.556514 8.789169 6.032684 5.199509 5.058740 6.475683 5.598535 5.963885 1.776886 0.000000 4.261297 3.496955 4.196916 5.017465 4.463259 4.515095 2.654577 4.056598 4.548163 7.911091 6.681868 6.783851 4.378082 4.815094 4.498694 5.739145 3.576563 5.840955 4.104934 3.557120 6.360224 3.092959 5.851390 3.285433 3.606007 3.875050 3.050252 3.383568 3.763068 2.156464 1.092228 5.454658 2.506229 6.623652 7.438945 6.644471 6.397299 5.580283 4.319668 3.470348 3.981688 3.080589 2.505455 0.000000 3.675514 4.214176 4.050108 5.529477 4.581395 5.082287 2.633759 5.007285 4.632894 8.257522 7.185408 7.223735 4.976989 4.843800 5.079088 6.230225 4.270485 6.320801 4.715796 4.187906 6.814913 3.659324 5.450016 3.338870 4.678503 3.925784 3.017684 4.451664 4.184792 2.157145 1.092431 5.733256 3.387670 7.057762 7.847451 6.297991 5.970215 4.878465 5.569263 2.885745 5.228062 2.524977 3.078402 1.777054 0.000000 5.065311 2.909187 3.356416 4.695067 5.698202 5.980856 3.343756 5.521053 4.834332 9.492909 8.198238 8.372286 6.033506 5.726081 6.125702 7.388570 5.276062 7.471164 5.604870 4.853186 8.020817 3.401508 6.530783 4.206296 4.842441 4.485944 3.424423 4.175819 3.371405 2.138190 1.092894 6.428471 4.229705 8.199593 9.091348 7.471609 6.866357 6.134761 5.680676 3.373033 4.634173 2.511427 2.522019 1.770563 1.772665 0.000000 C19H15ClF3NO7 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 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3409,-1.6271,2.5189;4.8416,1.5676,-1.2542;5.4464,1.0961,.78;6.2034,-.0819,-.8843;-2.9413,1.2024,.359;.7018,-2.9957,-.0638;-.7842,2.6866,.295;-2.3552,1.1221,-1.82;-1.8739,4.5519,-.3511;-5.5009,-2.3279,-.068;-4.9567,-.4127,-.9187;-4.6637,-1.5096,-.4417;-2.2711,-.8728,-.4995;-3.168,2.6323,.2697;-.5909,-2.5599,-.1559;-3.2529,-1.8535,-.3256;-.9313,-1.2312,-.4142;-1.5749,-3.5373,.0168;-2.556,.5798,-.7585;1.7455,-2.0897,-.141;-2.9069,-3.1819,-.0671;3.9278,-.3951,-.2874;-3.8058,3.0562,1.5827;2.1853,-1.4181,1.0009;2.3973,-1.9111,-1.3564;-1.8704,3.3972,.0214;3.2842,-.5692,.9331;3.4907,-1.0599,-1.4347;5.0976,.5412,-.4001;.5163,3.3202,.078;1.5625,2.2516,.2888;-3.8282,2.8337,-.5752;-.1683,-.4734,-.5379;-1.2796,-4.5607,.2102;-3.6831,-3.9252,.0525;-4.7481,2.5224,1.7183;-4.008,4.1285,1.5607;-3.1428,2.8338,2.422;2.0338,-2.4439,-2.2263;3.6192,-.0496,1.8202;3.9965,-.9138,-2.3813;.6121,4.1447,.7876;.5344,3.7224,-.9366;1.4442,1.4424,-.4351;1.4981,1.8358,1.297;2.5567,2.6859,.1572; 0.1916457 0.0898328 0.0695799 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= 780 RedAO= T EigKep= 1.31D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.76D-07 NBFU= 775 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= 799 799 799 799 799 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.59481452413 -2074.59481452451 -0.000000000378 -2074.59481452 2 2.067714823329e+03 -1.170635918179e+04 4.150097299104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7064 334.52 0.2333 0.000 111 119 -0.24944 112 119 -0.26254 113 119 -0.14803 118 119 0.57280 -2074.45860764 2 Singlet-A 3.8697 320.39 0.0007 0.000 117 119 0.65176 118 119 0.20217 3 Singlet-A 3.9677 312.48 0.1249 0.000 111 119 0.32561 112 119 0.34029 113 119 0.20461 115 119 -0.29475 117 119 -0.18281 118 119 0.31131 4 Singlet-A 4.0070 309.42 0.0877 0.000 111 119 0.11930 112 119 0.13319 115 119 0.61770 117 119 -0.17556 118 119 0.15686 5 Singlet-A 4.2630 290.84 0.0012 0.000 116 119 0.69508 6 Singlet-A 4.3661 283.97 0.0013 0.000 108 119 0.21075 114 119 0.65936 7 Singlet-A 4.4993 275.56 0.0021 0.000 108 119 0.61623 111 119 0.10289 113 119 -0.20468 114 119 -0.21646 8 Singlet-A 4.7125 263.10 0.0015 0.000 108 119 0.24092 111 119 -0.26622 113 119 0.58391 9 Singlet-A 5.0512 245.46 0.0166 0.000 116 120 -0.20189 116 121 -0.25326 116 122 -0.18201 117 120 0.39728 117 121 -0.13425 117 122 -0.17915 118 120 0.36131 10 Singlet-A 5.1189 242.21 0.0005 0.000 111 119 -0.43530 112 119 0.49285 113 119 -0.14074 117 120 -0.10121 118 120 0.14468 PT24889.900S 2023-03-30T11:46:04.000 -101.57464 -24.72898 -24.72403 -24.72373 -19.20086 -19.19108 -19.18194 -19.17746 -19.17670 -19.13875 -19.12811 -14.57248 -10.44463 -10.33561 -10.31904 -10.28018 -10.27336 -10.26379 -10.25712 -10.25444 -10.23645 -10.23007 -10.22422 -10.21512 -10.21492 -10.21048 -10.20921 -10.20627 -10.20354 -10.17228 -10.16334 -9.48935 -7.25408 -7.24416 -7.24365 -1.33104 -1.25372 -1.24530 -1.23978 -1.14127 -1.12278 -1.12073 -1.07815 -1.05021 -1.03799 -0.92337 -0.91141 -0.87266 -0.83612 -0.82192 -0.80587 -0.79524 -0.77571 -0.76990 -0.74175 -0.71482 -0.69015 -0.67524 -0.65756 -0.65125 -0.64153 -0.62376 -0.61320 -0.60956 -0.60857 -0.59180 -0.58190 -0.57836 -0.57461 -0.55814 -0.54673 -0.53434 -0.52873 -0.52504 -0.51445 -0.50371 -0.50135 -0.48915 -0.48899 -0.48766 -0.48216 -0.47768 -0.46816 -0.46224 -0.45633 -0.45225 -0.44821 -0.44486 -0.44361 -0.43662 -0.43249 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2.71789 2.72642 2.73345 2.75047 2.75258 2.75899 2.77045 2.77154 2.77710 2.79137 2.79462 2.80134 2.81170 2.81440 2.81739 2.83049 2.83638 2.84343 2.84480 2.85722 2.86174 2.86942 2.88244 2.88630 2.89780 2.90982 2.91509 2.92623 2.93383 2.93767 2.94667 2.95644 2.96697 2.98263 2.99489 3.00198 3.01067 3.04050 3.04430 3.06467 3.07137 3.07579 3.09509 3.10417 3.10965 3.11891 3.12105 3.15601 3.17689 3.19289 3.19749 3.20622 3.21397 3.22983 3.24899 3.27500 3.28734 3.29465 3.32053 3.32869 3.33548 3.34582 3.34941 3.36248 3.36668 3.37790 3.39232 3.43360 3.45366 3.51833 3.52637 3.56045 3.56764 3.59155 3.61012 3.61323 3.64106 3.65210 3.66636 3.68990 3.70095 3.73569 3.74005 3.75132 3.75545 3.76106 3.77256 3.79634 3.80845 3.81496 3.81984 3.82600 3.83218 3.84041 3.84420 3.85052 3.89504 3.90005 3.92757 3.95730 3.99115 4.03539 4.05642 4.07714 4.09815 4.10300 4.11735 4.13321 4.15256 4.16550 4.18598 4.19321 4.20570 4.23504 4.24730 4.29466 4.32411 4.53257 4.69580 4.73385 4.82417 4.84049 4.89334 4.93075 5.00047 5.03667 5.06644 5.08384 5.09289 5.11270 5.13417 5.16865 5.21313 5.21876 5.25143 5.37975 5.39636 5.42833 5.57866 5.70092 5.73032 5.86404 5.90486 5.90854 6.24509 6.31003 6.35360 6.37316 6.38192 6.39529 6.42304 6.49537 6.70524 6.76038 9.81928 23.47511 23.59203 23.61109 23.79892 23.84869 23.85484 23.87636 23.90740 23.91260 23.92995 23.93982 23.96931 24.00227 24.01502 24.01884 24.06712 24.09440 24.15490 24.16546 26.02058 26.29179 26.82276 35.40048 49.88258 49.90481 49.92270 49.96789 49.98731 50.00099 50.00560 66.74186 66.77036 66.82840 215.82093 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 44 45 46 Cl F F F O O O O O O O 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 0.237113 -0.068046 -0.140294 -0.087697 0.221321 0.026880 -0.069620 -0.180252 -0.354763 -0.036132 -0.043252 -0.182525 0.830720 -0.044862 -0.882538 0.208757 0.357007 -0.266339 -0.603827 -1.405439 -0.409802 -0.803424 -0.456736 1.156992 -0.179245 0.118648 -0.080971 0.169037 0.761909 -0.115403 -0.542760 0.232356 0.232174 0.180003 0.197612 0.178192 0.189007 0.181784 0.184318 0.179770 0.186492 0.199059 0.200634 0.169298 0.178002 0.176840 -0.00000 6.1678 -4.4643 2.2878 7.9502 -226.5434 -186.3685 -184.6635 -0.8671 -14.0657 15.7518 -27.3516 12.8233 14.5283 -0.8671 -14.0657 15.7518 148.0230 -108.4402 2.1140 24.4697 50.7099 45.5335 43.0664 3.7152 23.5808 -10.6320 -13601.3866 -5781.6736 -1323.4290 -514.1592 -138.5243 416.8147 123.6722 -100.6684 34.3086 -2851.8549 -2114.2649 -1118.9429 105.1945 -93.4918 0.8246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-03-30T00:00:00.000 0 Electronic spectrum lactofen CONF138 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2074.5948145 RMSD=2.763e-10 PG=C01 [X(C19H15Cl1F3N1O7)] 0 -0.86064784 1.8587652714 2.474602085 0 -5.0931748131 0.0100226916 -1.4451417976 0 -5.5643124485 0.5686700365 0.6023274483 0 -5.9000349573 1.9795860276 -1.0185796777 0 2.4062512431 -2.0531701873 0.2312935212 0 0.208636783 3.0622269417 -0.0473515083 0 -0.0966731042 -2.8124494561 0.094360099 0 1.9114465772 -1.7210140074 -1.9464562913 0 0.3907192485 -4.8953802839 -0.6184951623 0 5.9194482019 0.5510994988 -0.0382680343 0 4.8380742041 -1.0780622194 -0.9680625022 0 4.8811588304 0.0382042147 -0.4496258992 0 2.4094037008 0.1570279085 -0.5480823324 0 2.1923688148 -3.4805487102 0.0865440144 0 1.3109173687 2.2596128876 -0.1483781583 0 3.6381264878 0.7880741784 -0.3289700753 0 1.2389917962 0.9004321367 -0.4572791335 0 2.5406930776 2.8869292819 0.0694255758 0 2.2472605631 -1.3033573104 -0.8629993497 0 -1.0583248757 2.5175522436 -0.1672409466 0 3.704634485 2.1487611714 -0.0200496683 0 -3.6472520057 1.5684593795 -0.3951029086 0 2.6485532633 -4.1244048343 1.3857167674 0 -1.7009401478 1.9696844049 0.9441086827 0 -1.7114107004 2.588307112 -1.3929434141 0 0.7291550541 -3.8078295523 -0.2003559754 0 -3.0034468046 1.4956923198 0.8354951324 0 -3.0091095477 2.1108510006 -1.5121311373 0 -5.0429242554 1.0342840939 -0.5525214041 0 -1.5236149484 -3.0150000424 -0.1560702515 0 -2.2020978488 -1.6884777998 0.0904599047 0 2.7761915474 -3.841511205 -0.761444966 0 0.2852646427 0.4136734088 -0.6159365347 0 2.5646302389 3.9440208364 0.3015106278 0 4.6666307349 2.6177344713 0.1340809505 0 3.7054198084 -3.9057248031 1.5485402233 0 2.5180106943 -5.2061500013 1.3223754798 0 2.0684188989 -3.7423652396 2.2289301686 0 -1.1882756338 3.0172561833 -2.2386062753 0 -3.4957080799 1.0701035127 1.6990573167 0 -3.5181728232 2.1587749708 -2.4670858661 0 -1.8766164593 -3.796990651 0.5195469402 0 -1.6437643559 -3.3560382632 -1.1859333931 0 -1.831942983 -0.9273564043 -0.5999320091 0 -2.0335311635 -1.3481937507 1.1147628386 0 -3.2784801872 -1.7968211454 -0.0647181489 Gaussian 16 30-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H15ClF3NO7)] 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 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8606,1.8588,2.4746;-5.0932,.01,-1.4451;-5.5643,.5687,.6023;-5.9,1.9796,-1.0186;2.4063,-2.0532,.2313;.2086,3.0622,-.0474;-.0967,-2.8124,.0944;1.9114,-1.721,-1.9465;.3907,-4.8954,-.6185;5.9194,.5511,-.0383;4.8381,-1.0781,-.9681;4.8812,.0382,-.4496;2.4094,.157,-.5481;2.1924,-3.4805,.0865;1.3109,2.2596,-.1484;3.6381,.7881,-.329;1.239,.9004,-.4573;2.5407,2.8869,.0694;2.2473,-1.3034,-.863;-1.0583,2.5176,-.1672;3.7046,2.1488,-.02;-3.6473,1.5685,-.3951;2.6486,-4.1244,1.3857;-1.7009,1.9697,.9441;-1.7114,2.5883,-1.3929;.7292,-3.8078,-.2004;-3.0034,1.4957,.8355;-3.0091,2.1109,-1.5121;-5.0429,1.0343,-.5525;-1.5236,-3.015,-.1561;-2.2021,-1.6885,.0905;2.7762,-3.8415,-.7614;.2853,.4137,-.6159;2.5646,3.944,.3015;4.6666,2.6177,.1341;3.7054,-3.9057,1.5485;2.518,-5.2062,1.3224;2.0684,-3.7424,2.2289;-1.1883,3.0173,-2.2386;-3.4957,1.0701,1.6991;-3.5182,2.1588,-2.4671;-1.8766,-3.797,.5195;-1.6438,-3.356,-1.1859;-1.8319,-.9274,-.5999;-2.0335,-1.3482,1.1148;-3.2785,-1.7968,-.0647; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/octanol #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 lactofen CONF138 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 44 45 46 35 19 19 19 16 16 16 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1538 A 1352 A 1352 1980 1538 118 118 3414.0018663494 46 46 46 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 -0.0576863455 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.057766 0.000000 5.224387 2.173980 0.000000 6.132890 2.170751 2.175025 0.000000 5.568510 7.956670 8.398905 9.317709 0.000000 2.991979 6.275267 6.321934 6.279432 5.574445 0.000000 5.298062 5.941502 6.448649 7.607973 2.619138 5.884311 0.000000 6.328119 7.232740 8.223498 8.693368 2.257821 5.420844 3.064100 0.000000 7.533369 7.404014 8.173656 9.327316 3.586456 7.980155 2.254843 3.762007 0.000000 7.348075 11.115301 11.501627 11.945784 4.381488 6.238526 6.893821 4.986758 7.782522 0.000000 7.276835 10.002062 10.648357 11.165068 2.881502 6.278646 5.337469 3.152109 5.871378 2.165192 0.000000 6.695812 10.023930 10.511702 10.969358 3.310992 5.580233 5.762027 3.762252 6.673292 1.228951 1.231537 0.000000 4.767155 7.557447 8.066786 8.519968 2.343590 3.678898 3.938394 2.393836 5.441220 3.568699 2.756859 2.476567 0.000000 6.597879 8.222487 8.765176 9.824529 1.450554 6.838204 2.384561 2.703326 2.396825 5.491893 3.726110 4.460795 3.698894 0.000000 3.428761 6.910474 7.119806 7.268666 4.465871 1.367267 5.269350 4.408981 7.229226 4.916269 4.924712 4.215689 2.405681 5.812194 0.000000 5.407899 8.836675 9.252045 9.637001 3.147075 4.124619 5.204969 3.448653 6.552185 2.311946 2.308848 1.456706 1.398567 4.525926 2.759337 0.000000 3.731329 6.470320 6.893314 7.241915 3.249676 2.429615 3.984193 3.088984 5.859778 4.712141 4.138687 3.742843 1.389518 4.516377 1.395695 2.405189 0.000000 4.290818 8.297376 8.446859 8.558792 4.944579 2.341549 6.280067 5.068814 8.103084 4.108976 4.698457 3.723228 2.801948 6.377021 1.397610 2.401723 2.432697 0.000000 5.549567 7.479696 8.165313 8.785235 1.336029 4.886675 2.947528 1.208754 4.050822 4.195730 2.602712 2.984642 1.502727 2.375880 3.752623 2.567836 2.457214 4.302792 0.000000 2.729910 4.919426 4.969336 4.945335 5.749228 1.384282 5.422373 5.472714 7.566699 7.250716 6.952502 6.442389 4.212156 6.827051 2.383316 5.007385 2.824334 3.625656 5.100032 0.000000 5.210488 9.165508 9.423238 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5.577952 4.853270 5.453906 6.696482 4.064359 6.320222 1.462841 4.084058 2.722929 8.254098 6.699414 7.101363 5.067945 3.752883 5.988003 6.413801 4.801389 7.169534 4.201068 5.552095 7.349661 5.057180 4.584198 5.107731 5.741269 2.388621 4.849686 5.506355 5.379537 0.000000 4.479571 3.687994 4.081815 5.325354 4.624902 5.329149 2.386659 4.590352 4.184440 8.425662 7.145425 7.310653 5.007951 4.745827 5.290155 6.357472 4.340918 6.590058 4.566639 4.366385 7.044580 3.596093 5.580345 3.789726 4.553257 3.628839 3.366924 4.201722 3.987123 1.510224 0.000000 7.496116 8.787985 9.532764 10.451229 2.078593 7.400261 3.169341 2.578477 2.611810 5.449594 3.454085 4.424964 4.020991 1.090976 6.304490 4.728956 4.994149 6.783636 2.594669 7.449448 6.106966 8.406106 2.169475 7.531508 7.866380 2.122808 8.027464 8.334498 9.217136 4.420174 5.490415 0.000000 3.599005 5.456934 5.977102 6.393132 3.361800 2.709981 3.325397 2.995270 5.310102 5.665387 4.803888 4.614204 2.140663 4.392663 2.162884 3.385884 1.082452 3.416676 2.618905 2.536310 3.880425 4.104508 5.494170 2.966466 3.052783 4.265071 3.754070 3.812673 5.364585 3.903758 3.332418 4.932797 0.000000 4.561047 8.784595 8.806997 8.789323 5.999693 2.539679 7.264664 6.129651 9.149170 4.783531 5.657003 4.602816 3.884227 7.437004 2.147423 3.392624 3.405365 1.082534 5.384402 3.921778 2.150806 6.687006 8.141378 4.744052 4.795171 7.981981 6.105975 6.141367 8.189678 8.084003 7.381821 7.860607 4.301229 0.000000 6.050197 10.224867 10.444621 10.648487 5.190002 4.483771 7.223402 5.544764 8.677366 2.422857 3.860444 2.653434 3.408152 6.581283 3.386569 2.149394 3.879116 2.143888 4.714073 5.733755 1.081263 8.396527 7.148124 6.451517 6.558360 7.543437 7.783383 7.866634 9.861754 8.374427 8.107083 6.789520 4.961530 2.491079 0.000000 7.411876 10.085161 10.336511 11.553863 2.618193 7.957808 4.214950 4.495142 4.081997 5.223329 3.951186 4.574889 4.751994 2.146516 6.828218 5.055821 5.762441 7.048725 3.835892 8.178976 6.254380 9.370498 1.091467 8.007153 8.953593 3.453458 8.642490 9.521124 10.264096 5.571525 6.476183 2.490707 5.919427 8.029632 6.743897 0.000000 7.915554 9.633159 9.959466 11.312752 3.338298 8.693412 3.751586 4.816571 2.896364 6.824005 5.260220 6.018946 5.681029 2.147329 7.704402 6.317620 6.487943 8.189526 4.481178 8.640874 7.570000 9.319631 1.091433 8.332781 9.274402 2.733865 8.697025 9.598020 9.981282 4.829252 6.014238 2.504237 6.350167 9.207061 8.200109 1.775443 0.000000 6.325539 8.880746 8.915686 10.333601 2.637814 7.412336 3.179427 4.641590 3.500279 6.197133 4.999026 5.420228 4.799306 2.161881 6.499934 5.434309 5.427636 6.988136 3.942179 7.396265 6.514636 8.231604 1.092483 6.963214 8.214773 2.774769 7.423121 8.604474 9.006889 4.372642 5.198925 3.074592 5.342805 7.939881 7.182616 1.780278 1.779506 0.000000 4.864543 4.992121 5.763348 4.976535 6.688068 2.599035 6.373366 5.669641 8.229690 7.838568 7.396135 6.993800 4.897150 7.684826 3.345003 5.648904 3.680448 4.387391 5.688840 2.134747 5.442136 3.397658 8.880332 3.389676 1.082965 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2.505455 0.000000 3.675514 4.214176 4.050108 5.529477 4.581395 5.082287 2.633759 5.007285 4.632894 8.257522 7.185408 7.223735 4.976989 4.843800 5.079088 6.230225 4.270485 6.320801 4.715796 4.187906 6.814913 3.659324 5.450016 3.338870 4.678503 3.925784 3.017684 4.451664 4.184792 2.157145 1.092431 5.733256 3.387670 7.057762 7.847451 6.297991 5.970215 4.878465 5.569263 2.885745 5.228062 2.524977 3.078402 1.777054 0.000000 5.065311 2.909187 3.356416 4.695067 5.698202 5.980856 3.343756 5.521053 4.834332 9.492909 8.198238 8.372286 6.033506 5.726081 6.125702 7.388570 5.276062 7.471164 5.604870 4.853186 8.020817 3.401508 6.530783 4.206296 4.842441 4.485944 3.424423 4.175819 3.371405 2.138190 1.092894 6.428471 4.229705 8.199593 9.091348 7.471609 6.866357 6.134761 5.680676 3.373033 4.634173 2.511427 2.522019 1.770563 1.772665 0.000000 C19H15ClF3NO7 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 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3409,-1.6271,2.5189;4.8416,1.5676,-1.2542;5.4464,1.0961,.78;6.2034,-.0819,-.8843;-2.9413,1.2024,.359;.7018,-2.9957,-.0638;-.7842,2.6866,.295;-2.3552,1.1221,-1.82;-1.8739,4.5519,-.3511;-5.5009,-2.3279,-.068;-4.9567,-.4127,-.9187;-4.6637,-1.5096,-.4417;-2.2711,-.8728,-.4995;-3.168,2.6323,.2697;-.5909,-2.5599,-.1559;-3.2529,-1.8535,-.3256;-.9313,-1.2312,-.4142;-1.5749,-3.5373,.0168;-2.556,.5798,-.7585;1.7455,-2.0897,-.141;-2.9069,-3.1819,-.0671;3.9278,-.3951,-.2874;-3.8058,3.0562,1.5827;2.1853,-1.4181,1.0009;2.3973,-1.9111,-1.3564;-1.8704,3.3972,.0214;3.2842,-.5692,.9331;3.4907,-1.0599,-1.4347;5.0976,.5412,-.4001;.5163,3.3202,.078;1.5625,2.2516,.2888;-3.8282,2.8337,-.5752;-.1683,-.4734,-.5379;-1.2796,-4.5607,.2102;-3.6831,-3.9252,.0525;-4.7481,2.5224,1.7183;-4.008,4.1285,1.5607;-3.1428,2.8338,2.422;2.0338,-2.4439,-2.2263;3.6192,-.0496,1.8202;3.9965,-.9138,-2.3813;.6121,4.1447,.7876;.5344,3.7224,-.9366;1.4442,1.4424,-.4351;1.4981,1.8358,1.297;2.5567,2.6859,.1572; 0.1916457 0.0898328 0.0695799 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= 1352 RedAO= T EigKep= 1.11D-06 NBF= 1352 NBsUse= 1344 1.00D-06 EigRej= 8.91D-07 NBFU= 1344 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= 1504 1504 1504 1504 1504 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.59906458627 -2074.65457125289 -0.055506666620 -2074.71018975966 -0.055618506771 -2074.71107718065 -0.000887420991 -2074.71118883089 -0.000111650238 -2074.71119565099 -0.000006820097 -2074.71119742403 -0.000001773039 -2074.71119753177 -0.000000107749 -2074.71119758093 -0.000000049157 -2074.71119758307 -0.000000002140 -2074.71119758283 0.000000000238 -2074.71119758283 0.000000000005 -2074.71119758 12 2.067135510936e+03 -1.170667801841e+04 4.150879065059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11319864017 LenY= 11317497035 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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50.52582 66.97175 67.02750 67.05112 216.15324 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 44 45 46 Cl F F F O O O O O O O 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 -0.993093 -0.437507 -0.523678 -0.454368 -0.421550 -0.760807 -0.542793 -0.761972 -0.809531 -0.420415 -0.432708 -0.117596 0.687972 0.523864 0.319324 0.216272 -0.499440 -0.062843 0.568107 -0.721494 0.082500 0.076748 -0.482257 2.270637 -0.237610 0.688904 -0.539188 -0.100384 1.655609 0.001253 -0.471457 0.174922 0.237316 0.166904 0.182388 0.160609 0.175855 0.178170 0.170216 0.170648 0.164627 0.174011 0.179214 0.214834 0.176440 0.173346 -0.00000 6.1494 -4.5792 2.3316 8.0138 -224.1834 -185.7934 -183.9121 -0.8268 -14.0073 15.5042 -26.2204 12.1696 14.0508 -0.8268 -14.0073 15.5042 146.9144 -111.6426 1.9597 26.4217 48.9304 44.6009 43.0473 4.0487 23.5371 -10.6603 -13458.4618 -5768.0508 -1320.9392 -499.2707 -138.6707 415.6200 120.5097 -98.1092 32.3956 -2836.1160 -2101.4137 -1115.3411 102.1297 -92.7698 2.2475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-03-30T00:00:00.000 0 Single Point lactofenCONF138 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2074.7111976 RMSD=6.283e-09 Dipole=-1.7789689,2.4144491,0.9727756 Quadrupole=-17.4718461,7.8130099,9.6588362,7.748141,6.224342,-14.0937676 PG=C01 [X(C19H15Cl1F3N1O7)] 0 -0.86064784 1.8587652714 2.474602085 0 -5.0931748131 0.0100226916 -1.4451417976 0 -5.5643124485 0.5686700365 0.6023274483 0 -5.9000349573 1.9795860276 -1.0185796777 0 2.4062512431 -2.0531701873 0.2312935212 0 0.208636783 3.0622269417 -0.0473515083 0 -0.0966731042 -2.8124494561 0.094360099 0 1.9114465772 -1.7210140074 -1.9464562913 0 0.3907192485 -4.8953802839 -0.6184951623 0 5.9194482019 0.5510994988 -0.0382680343 0 4.8380742041 -1.0780622194 -0.9680625022 0 4.8811588304 0.0382042147 -0.4496258992 0 2.4094037008 0.1570279085 -0.5480823324 0 2.1923688148 -3.4805487102 0.0865440144 0 1.3109173687 2.2596128876 -0.1483781583 0 3.6381264878 0.7880741784 -0.3289700753 0 1.2389917962 0.9004321367 -0.4572791335 0 2.5406930776 2.8869292819 0.0694255758 0 2.2472605631 -1.3033573104 -0.8629993497 0 -1.0583248757 2.5175522436 -0.1672409466 0 3.704634485 2.1487611714 -0.0200496683 0 -3.6472520057 1.5684593795 -0.3951029086 0 2.6485532633 -4.1244048343 1.3857167674 0 -1.7009401478 1.9696844049 0.9441086827 0 -1.7114107004 2.588307112 -1.3929434141 0 0.7291550541 -3.8078295523 -0.2003559754 0 -3.0034468046 1.4956923198 0.8354951324 0 -3.0091095477 2.1108510006 -1.5121311373 0 -5.0429242554 1.0342840939 -0.5525214041 0 -1.5236149484 -3.0150000424 -0.1560702515 0 -2.2020978488 -1.6884777998 0.0904599047 0 2.7761915474 -3.841511205 -0.761444966 0 0.2852646427 0.4136734088 -0.6159365347 0 2.5646302389 3.9440208364 0.3015106278 0 4.6666307349 2.6177344713 0.1340809505 0 3.7054198084 -3.9057248031 1.5485402233 0 2.5180106943 -5.2061500013 1.3223754798 0 2.0684188989 -3.7423652396 2.2289301686 0 -1.1882756338 3.0172561833 -2.2386062753 0 -3.4957080799 1.0701035127 1.6990573167 0 -3.5181728232 2.1587749708 -2.4670858661 0 -1.8766164593 -3.796990651 0.5195469402 0 -1.6437643559 -3.3560382632 -1.1859333931 0 -1.831942983 -0.9273564043 -0.5999320091 0 -2.0335311635 -1.3481937507 1.1147628386 0 -3.2784801872 -1.7968211454 -0.0647181489