Gaussian 16 GINC-DEPAZ24 APULGAR Optimization isoflucypram CONF14 octanol EM64L-G16RevC.01 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 104 104 728 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H21ClF3N3O)] C1[X(C19H21ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 378.6710095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5251,-1.9661,.1485;-1.2546,.4128,2.3549;-3.6538,-1.3315,-2.0601;-4.4955,.6804,-2.0616;-1.4819,1.049,-1.7598;-.1096,-.4058,-.6933;-3.4871,-.0335,2.0607;-4.3658,-.2622,1.0873;.0792,-1.4582,.2633;-.8999,-2.585,.3522;.4519,-2.8226,-.233;1.0155,-.1234,-1.5786;-1.2675,.2802,-.8344;2.2809,.1729,-.8097;2.5349,1.4142,-.2126;-2.3169,.0745,.1889;1.5957,2.5969,-.3194;3.2147,-.8549,-.6927;-3.6849,-.187,-.0345;3.7265,1.5695,.4958;-2.2667,.1622,1.5542;4.3849,-.6663,.0174;1.0895,3.0397,1.0524;2.2629,3.7597,-1.0545;4.6523,.5486,.6241;-4.3822,-.4504,-1.3171;-3.8862,.0245,3.449;.5608,-1.1566,1.1871;-1.7403,-2.5855,-.3293;-1.1248,-2.9715,1.3378;1.1876,-3.372,.3395;.5056,-2.9815,-1.3026;.7446,.699,-2.2357;1.1855,-.9862,-2.2261;.7229,2.3114,-.9067;3.0201,-1.8086,-1.1665;3.9521,2.5191,.9655;1.898,3.4113,1.6852;.3611,3.8455,.9476;.6028,2.2245,1.5879;2.607,3.4624,-2.0463;1.5591,4.584,-1.183;3.1239,4.1477,-.5064;5.5655,.7046,1.1823;-5.3791,-.8635,-1.1571;-3.2693,-.6354,4.0545;-3.8155,1.0414,3.8304;-4.9179,-.3064,3.5099; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3056460/Gau-9503.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3056460/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/octanol/C #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 isoflucypram CONF14 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 47 48 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 22 23 23 23 24 24 24 25 26 27 27 27 22 21 26 26 13 9 12 13 8 21 27 19 10 11 28 11 29 30 31 32 14 33 34 16 15 18 17 20 19 21 23 24 35 22 36 26 25 37 25 38 39 40 41 42 43 44 45 46 47 48 1.734 1.3147 1.3635 1.3587 1.2221 1.4347 1.4593 1.3532 1.3312 1.3357 1.4457 1.3144 1.4954 1.4989 1.0846 1.492 1.082 1.0824 1.082 1.0827 1.5101 1.087 1.092 1.4801 1.4007 1.3936 1.514 1.3949 1.4105 1.369 1.5278 1.5289 1.09 1.3818 1.0825 1.4835 1.3841 1.0832 1.384 1.0918 1.0914 1.09 1.0911 1.0915 1.0918 1.0816 1.0909 1.0875 1.0883 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 12 8 8 21 7 6 6 6 10 11 9 9 11 11 29 9 9 10 10 31 6 6 6 14 14 33 5 5 6 12 12 15 14 14 17 13 13 19 15 15 15 23 23 24 14 14 22 8 8 16 15 15 25 2 2 7 1 1 18 17 17 17 38 38 39 17 17 17 41 41 42 20 20 22 3 3 3 4 4 19 7 7 7 46 46 47 6 6 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 13 13 21 27 27 19 10 11 28 28 28 29 30 29 30 30 31 32 31 32 32 14 33 34 33 34 34 6 16 16 15 18 18 17 20 20 19 21 21 23 24 35 24 35 35 22 36 36 16 26 26 25 37 37 7 16 16 18 25 25 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 4 19 45 19 45 45 46 47 48 47 48 48 116.4215 123.647 119.8891 110.5483 121.7923 127.627 105.7964 120.4087 118.6637 114.9841 116.7222 115.1373 118.1305 117.3413 117.169 119.2505 114.3263 117.1341 118.2349 119.2979 117.114 114.4804 112.0342 108.7261 109.0816 111.5994 109.054 106.1505 123.2306 119.1178 117.6513 122.8815 117.3566 119.7588 123.3498 118.0328 118.6077 127.1503 130.8875 101.8501 111.627 110.9352 109.2738 110.8455 107.1216 106.8358 120.6601 119.5095 119.8302 112.2043 118.9586 128.7332 122.4384 119.7139 117.8473 120.0243 130.3774 109.5909 119.5629 119.8597 120.5773 111.9459 110.4219 111.8597 107.3689 107.4833 107.539 111.5591 110.4637 111.9071 107.5795 107.7237 107.4048 118.5287 120.4084 121.0618 106.4893 109.5577 108.869 111.4207 108.6225 111.7147 110.7111 110.8606 107.706 109.5741 108.8422 109.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 13 13 13 9 9 9 13 13 13 9 9 12 12 21 27 8 8 27 27 8 8 8 21 21 21 7 7 6 6 28 28 6 6 28 28 29 29 30 30 6 6 33 33 34 34 5 5 6 6 12 12 18 18 12 12 15 15 14 14 14 20 20 20 14 14 17 17 13 13 21 21 13 13 19 19 15 15 15 24 24 24 35 35 35 15 15 15 23 23 23 35 35 35 14 14 36 36 8 8 8 16 16 16 15 15 37 37 1 1 18 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 21 21 21 21 27 27 27 27 27 27 19 19 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 10 11 28 10 11 28 14 33 34 14 33 34 5 16 5 16 19 19 2 16 2 16 46 47 48 46 47 48 16 26 29 30 29 30 31 32 31 32 31 32 31 32 15 18 15 18 15 18 19 21 19 21 17 20 17 20 22 36 22 36 23 24 35 23 24 35 25 37 25 37 8 26 8 26 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 25 1 25 3 4 45 3 4 45 22 44 22 44 20 44 20 44 -126.6882 -56.8338 85.2419 50.9346 120.7891 -97.1352 -55.2802 -179.0952 65.561 127.0022 3.1872 -112.1566 -170.0463 9.7585 7.4982 -172.697 -0.9302 177.1472 179.5971 0.4845 1.6605 -177.4521 128.1441 -110.0274 9.2526 -54.1292 67.6993 -173.0207 1.0411 177.6556 0.6638 -142.6854 148.2033 4.8541 139.7478 -3.7374 -2.2719 -145.7571 -145.2684 -0.0689 -0.3707 144.8288 -78.8151 100.5396 43.3753 -137.2701 160.3278 -20.3176 47.8502 -127.58 -131.9629 52.6069 -2.3516 178.7964 178.3086 -0.5434 -178.7814 1.4044 0.5943 -179.2198 119.0378 -116.8004 0.7345 -62.1164 62.0454 179.5803 0.0217 179.7887 -178.8861 0.881 -177.2136 6.5843 -0.7421 -176.9442 -2.5704 176.421 -178.8501 0.1414 64.4393 -175.9929 -56.2671 -59.7728 59.7949 179.5208 -175.9779 -56.4102 63.3157 56.8028 176.4106 -63.9737 -178.5917 -58.9839 60.6318 -62.2099 57.3979 177.0136 179.8313 -0.1085 -0.3551 179.7051 -131.1709 111.2524 -10.4471 44.8101 -72.7666 165.5338 0.4544 -179.9206 -179.3168 0.3082 179.6517 0.0292 -0.4087 179.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 755 A 728 A 1157 755 2805.7799742666 48 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= 728 RedAO= T EigKep= 1.02D-06 NBF= 728 NBsUse= 725 1.00D-06 EigRej= 5.27D-07 NBFU= 725 Berny optimization. local minimum Step number 106 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00042 0.00311 0.00358 0.00424 0.00535 0.00724 0.00811 0.01014 0.01109 0.01282 0.01412 0.01754 0.01828 0.01990 0.02075 0.02147 0.02241 0.02265 0.02288 0.02332 0.02355 0.02548 0.02608 0.02797 0.02985 0.03204 0.03288 0.03578 0.03842 0.04172 0.04802 0.05131 0.05319 0.05406 0.05490 0.05593 0.05619 0.05674 0.06344 0.06570 0.07183 0.07573 0.07842 0.08021 0.09586 0.09852 0.10321 0.10693 0.11028 0.13715 0.13897 0.14535 0.15143 0.15438 0.15488 0.15845 0.15925 0.15992 0.15996 0.16055 0.16070 0.16143 0.16253 0.16530 0.16663 0.17086 0.17538 0.18440 0.19955 0.20401 0.22235 0.22769 0.22801 0.23985 0.24063 0.24702 0.24819 0.24884 0.25261 0.25639 0.26287 0.26833 0.27274 0.28114 0.28767 0.29190 0.29589 0.30505 0.30694 0.31559 0.31861 0.32680 0.33127 0.34239 0.34367 0.34511 0.34614 0.34650 0.34687 0.34717 0.34744 0.34928 0.34983 0.35157 0.35189 0.35441 0.35572 0.35637 0.35711 0.35727 0.35778 0.35805 0.35848 0.35957 0.36496 0.36686 0.39115 0.39811 0.40343 0.41087 0.41554 0.42530 0.43248 0.45119 0.47018 0.47153 0.48241 0.49056 0.49820 0.51802 0.55502 0.56799 0.60134 0.62777 0.70106 0.74515 0.91326 -1.12304274e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 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0.00279 -3.13137 -2.33346 1.89464 -0.21777 0.76250 -1.29258 2.87820 0.00456 -3.14021 -3.13850 -0.00008 3.14035 0.00194 -0.00869 3.13608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.013838 0.003090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.697288e-09 Optimization completed on the basis of negligible forces. -- 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 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 22 23 23 23 24 24 24 25 26 27 27 27 22 21 26 26 13 9 12 13 8 21 27 19 10 11 28 11 29 30 31 32 14 33 34 16 15 18 17 20 19 21 23 24 35 22 36 26 25 37 25 38 39 40 41 42 43 44 45 46 47 48 1.7707 1.3254 1.3813 1.3821 1.2364 1.4483 1.4764 1.3618 1.3507 1.3454 1.4569 1.33 1.5049 1.5087 1.0838 1.5062 1.0828 1.0838 1.0835 1.0835 1.5185 1.0864 1.0909 1.4856 1.4093 1.4003 1.5229 1.4014 1.4189 1.3807 1.5386 1.5377 1.0893 1.3868 1.0832 1.4892 1.3915 1.084 1.3887 1.0949 1.0943 1.0921 1.0941 1.0943 1.094 1.083 1.0903 1.0884 1.0908 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 12 8 8 21 7 6 6 6 10 11 9 9 11 11 29 9 9 10 10 31 6 6 6 14 14 33 5 5 6 12 12 15 14 14 17 13 13 19 15 15 15 23 23 24 14 14 22 8 8 16 15 15 25 2 2 7 1 1 18 17 17 17 38 38 39 17 17 17 41 41 42 20 20 22 3 3 3 4 4 19 7 7 7 46 46 47 6 6 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 13 13 21 27 27 19 10 11 28 28 28 29 30 29 30 30 31 32 31 32 32 14 33 34 33 34 34 6 16 16 15 18 18 17 20 20 19 21 21 23 24 35 24 35 35 22 36 36 16 26 26 25 37 37 7 16 16 18 25 25 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 4 19 45 19 45 45 46 47 48 47 48 48 115.9575 124.242 119.7536 110.3973 121.3045 128.2627 105.4981 120.5496 118.4634 114.1678 117.1243 116.0454 117.3643 117.0854 117.114 119.3807 114.9102 117.1349 117.4212 119.339 116.8318 115.1452 111.6274 107.9313 108.3792 111.8287 109.4411 107.4854 122.859 118.8411 118.2992 122.5892 117.4532 119.9275 122.7276 118.0372 119.2279 127.2904 130.62 101.9534 110.8761 112.229 108.6007 110.9731 107.1253 106.7903 120.1812 119.7525 120.0644 112.3439 117.6871 129.9247 122.3701 119.4865 118.1434 119.9871 130.2113 109.7953 119.3152 119.5162 121.1672 111.0017 110.361 111.2564 108.1061 107.9381 108.0567 111.1991 109.9123 111.9442 108.0101 108.0314 107.5908 118.3112 120.839 120.8496 105.974 110.7117 108.4789 111.5854 107.812 112.0272 108.7207 109.6673 108.9478 109.7257 109.6899 110.0652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 12 13 13 13 9 9 9 13 13 13 9 9 12 12 21 27 8 8 27 27 8 8 8 21 21 21 7 7 6 6 28 28 6 6 28 28 29 29 30 30 6 6 33 33 34 34 5 5 6 6 12 12 18 18 12 12 15 15 14 14 14 20 20 20 14 14 17 17 13 13 21 21 13 13 19 19 15 15 15 24 24 24 35 35 35 15 15 15 23 23 23 35 35 35 14 14 36 36 8 8 8 16 16 16 15 15 37 37 1 1 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 21 21 21 21 27 27 27 27 27 27 19 19 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 10 11 28 10 11 28 14 33 34 14 33 34 5 16 5 16 19 19 2 16 2 16 46 47 48 46 47 48 16 26 29 30 29 30 31 32 31 32 31 32 31 32 15 18 15 18 15 18 19 21 19 21 17 20 17 20 22 36 22 36 23 24 35 23 24 35 25 37 25 37 8 26 8 26 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 25 1 25 3 4 45 3 4 45 22 44 22 44 20 44 20 -130.4094 -60.3472 81.9054 52.0962 122.1584 -95.589 -60.2795 176.4418 60.3192 117.3348 -5.9439 -122.0665 -171.7581 8.5401 10.8368 -168.865 -0.891 177.1129 179.4904 0.3126 1.6627 -177.5151 172.1873 -67.8412 52.6841 -10.1958 109.7757 -129.699 1.1517 178.9695 0.2079 -142.6718 146.9792 4.0994 139.409 -4.085 -2.1539 -145.6479 -146.262 -0.106 -0.0256 146.1305 -77.0865 100.9152 43.9501 -138.0482 162.9377 -19.0607 41.1195 -133.8509 -139.1665 45.8631 -1.8702 177.1385 -179.824 -0.8154 -177.4784 2.023 0.5789 -179.9197 107.8734 -127.3972 -9.5702 -71.1239 53.6055 171.4325 0.4027 -179.5184 179.447 -0.474 -177.0503 5.4696 -0.9506 -178.4307 -2.794 176.2735 -178.7056 0.3619 63.9525 -176.2094 -56.2678 -61.4848 58.3532 178.2949 -177.7056 -57.8675 62.0742 55.3273 174.8791 -65.6169 180.0031 -60.4451 59.0589 -63.5697 55.9821 175.4861 179.6804 0.1031 0.1805 -179.3968 -133.6721 108.5533 -12.4398 43.6957 -74.0789 164.9281 0.2577 -179.8976 -179.8202 0.0244 179.9075 0.0629 -0.5161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0586981764 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 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5251,-1.9661,.1485;-1.2546,.4128,2.3549;-3.6538,-1.3315,-2.0601;-4.4955,.6805,-2.0616;-1.4819,1.049,-1.7598;-.1097,-.4058,-.6933;-3.4871,-.0335,2.0607;-4.3658,-.2622,1.0873;.0792,-1.4582,.2633;-.8998,-2.585,.3522;.4519,-2.8225,-.233;1.0155,-.1234,-1.5786;-1.2675,.2802,-.8344;2.2809,.1729,-.8097;2.5349,1.4142,-.2126;-2.3169,.0745,.1889;1.5957,2.5969,-.3194;3.2147,-.8549,-.6927;-3.6849,-.187,-.0345;3.7265,1.5695,.4958;-2.2667,.1622,1.5542;4.3849,-.6663,.0174;1.0895,3.0397,1.0524;2.2629,3.7597,-1.0545;4.6523,.5486,.6241;-4.3822,-.4504,-1.3171;-3.8862,.0246,3.449;.5608,-1.1566,1.1871;-1.7403,-2.5855,-.3293;-1.1248,-2.9715,1.3378;1.1876,-3.372,.3395;.5056,-2.9815,-1.3026;.7446,.699,-2.2357;1.1855,-.9862,-2.2261;.7229,2.3114,-.9067;3.0201,-1.8086,-1.1665;3.9521,2.5191,.9655;1.8979,3.4113,1.6852;.3611,3.8455,.9476;.6028,2.2245,1.5879;2.607,3.4624,-2.0463;1.5591,4.584,-1.183;3.1239,4.1477,-.5064;5.5655,.7046,1.1823;-5.3791,-.8635,-1.1571;-3.2693,-.6354,4.0545;-3.8155,1.0414,3.8304;-4.9179,-.3064,3.5099; 0.000000 7.516114 0.000000 9.462165 5.318852 0.000000 10.597277 5.484575 2.180971 0.000000 7.863273 4.169818 3.236388 3.051044 0.000000 5.907112 3.357395 3.909698 4.721027 2.266530 0.000000 9.413363 2.295579 4.323576 4.303523 4.448527 4.373776 0.000000 10.080494 3.426700 3.399461 3.289529 4.259431 4.615863 1.331199 0.000000 5.470756 3.107128 4.398779 5.559439 3.580002 1.434656 4.240140 4.676329 0.000000 6.457943 3.622617 3.869633 5.423871 4.243292 2.542872 4.015327 4.236629 1.495378 0.000000 5.159139 4.480658 4.734744 6.331807 4.589095 2.523436 5.343693 5.613306 1.498861 1.491996 0.000000 5.168699 4.573063 4.846959 5.590207 2.764820 1.459272 5.790126 6.007065 2.459848 3.668201 3.068143 0.000000 7.221636 3.192056 3.129559 3.476531 1.222077 1.353207 3.661504 3.686035 2.457794 3.122914 3.597930 2.434896 0.000000 4.002320 4.750974 6.248757 6.909753 3.978555 2.462368 6.446037 6.925836 2.942667 4.367289 3.556757 1.510085 3.550116 0.000000 4.527572 4.685607 7.017936 7.306397 4.319904 3.246099 6.597560 7.219424 3.808895 5.301913 4.721171 2.557134 4.016302 1.400688 0.000000 8.103316 2.436079 2.970147 3.190323 2.333359 2.425066 2.210122 2.262426 2.845393 3.017903 4.029540 3.777308 1.480111 4.706050 5.049360 0.000000 6.039904 4.477344 6.783762 6.618990 3.733947 3.473389 6.198310 6.759705 4.368447 5.790611 5.539510 3.053266 3.718916 2.566249 1.513971 4.682920 0.000000 2.698262 5.556010 7.019433 7.979872 5.178937 3.354541 7.291750 7.809246 3.333041 4.584165 3.422866 2.481209 4.625861 1.393555 2.416943 5.678009 3.830836 0.000000 9.382063 3.460482 2.326789 2.349234 3.059054 3.641988 2.110086 1.314432 3.984106 3.695451 4.909018 4.947888 2.588790 6.026690 6.425016 1.410509 5.976278 6.963000 0.000000 3.981972 5.441065 8.331612 8.656295 5.699607 4.475644 7.553399 8.318083 4.745867 6.219575 5.526619 3.810302 5.326471 2.396718 1.394921 6.233117 2.502055 2.748069 7.635067 0.000000 8.198740 1.314654 4.149449 4.279013 3.519261 3.166506 1.335701 2.191891 3.129821 3.295550 4.415191 4.546306 2.591864 5.125344 5.267309 1.369037 4.935244 6.010763 2.157981 6.246530 0.000000 1.734028 6.199370 8.329425 9.219463 6.365571 4.557886 8.157442 8.825201 4.384845 5.632290 4.492333 3.767673 5.794097 2.411496 2.793593 6.744860 4.305980 1.381808 8.084200 2.379245 6.876984 0.000000 6.749064 3.753930 7.161979 6.815856 4.299280 4.044387 5.604163 6.376898 4.677027 6.007104 6.035280 4.114993 4.090294 3.620135 2.516234 4.598048 1.527837 4.767561 5.864104 3.070004 4.449275 5.066065 0.000000 6.698780 5.932811 7.870129 7.494835 4.676418 4.807392 7.560110 8.043836 5.807878 7.227505 6.876059 4.112107 4.961767 3.595158 2.506730 6.008460 1.528877 4.725556 7.210612 3.056486 6.345431 5.024013 2.516781 0.000000 2.704034 6.156678 8.929133 9.534782 6.600098 5.032109 8.285599 9.066309 5.006989 6.381153 5.453614 4.304622 6.102688 2.796471 2.435739 6.998829 3.798468 2.402155 8.395379 1.384112 6.991904 1.383951 4.368310 4.340232 0.000000 10.129187 4.900011 1.363466 1.358669 3.294851 4.318062 3.519156 2.411776 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6609,-1.8088,-.041;-1.0732,-.6511,2.1979;-3.862,-.3512,-2.4248;-4.449,1.5968,-1.5706;-1.3816,1.3727,-1.52;-.0521,-.3878,-.9343;-3.3702,-.7038,1.932;-4.3111,-.4654,.9929;.1363,-1.6708,-.2893;-.8716,-2.7736,-.4708;.4706,-2.8652,-1.1482;1.1075,.1353,-1.6835;-1.1895,.3555,-.8439;2.3138,.3317,-.7823;2.4326,1.4247,.0994;-2.2387,-.0761,.1153;1.3826,2.5236,.1947;3.3135,-.6481,-.8191;-3.6428,-.0755,-.0889;3.5585,1.48,.932;-2.1411,-.4833,1.431;4.4147,-.5524,.0185;.589,2.4112,1.508;1.9929,3.9264,.0387;4.5517,.5057,.9075;-4.4305,.2391,-1.3129;-3.7352,-1.0952,3.2871;.6422,-1.6163,.6677;-1.7285,-2.5661,-1.0993;-1.0772,-3.4006,.3889;1.212,-3.5567,-.7661;.4876,-2.7188,-2.2216;.8057,1.0626,-2.1623;1.3559,-.5754,-2.473;.6721,2.397,-.6213;3.2199,-1.4862,-1.4988;3.6697,2.3062,1.6248;1.2393,2.5701,2.3743;-.2065,3.1621,1.5376;.1285,1.4262,1.6092;2.5582,4.0104,-.8942;1.1983,4.6787,.0219;2.6652,4.174,.8655;5.4109,.5722,1.5634;-5.4638,-.0992,-1.2323;-2.8307,-1.368,3.8276;-4.2274,-.2617,3.79;-4.4069,-1.9521,3.2391; 0.2913142 0.1041942 0.0991543 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= 745 745 745 745 745 MxSgAt= 48 MxSgA2= 48. 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= 728 RedAO= T EigKep= 1.10D-06 NBF= 728 NBsUse= 725 1.00D-06 EigRej= 5.43D-07 NBFU= 725 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= 745 742 742 742 745 MxSgAt= 48 MxSgA2= 48. 1 -6.60577194e-02 -6.04046491e-01 2.94726268e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010315944 -0.011709000 0.001282199 0.009279731 0.001679436 0.006634234 0.006492795 -0.009788424 -0.009877048 -0.002908285 0.012458566 -0.009730283 -0.002552637 0.013821804 -0.015469711 -0.000160982 0.000619571 0.000173870 0.000409808 0.000578716 0.012608509 -0.019415805 -0.003901110 0.000674121 0.002631391 0.000641368 0.006537607 -0.008559727 -0.004956401 0.003224252 0.006418852 -0.007260601 -0.003741356 0.004148983 0.001300296 -0.008823977 -0.000026187 -0.007488700 0.010483951 -0.000306813 -0.000222633 -0.001621725 -0.001023966 0.001500381 0.000107455 0.002011894 0.001055956 -0.004393167 -0.003236603 -0.000586562 -0.001745118 -0.000527712 -0.004791646 -0.002884972 0.002793146 0.000313405 -0.011218897 0.001868967 0.003992434 0.002721152 0.004410507 0.001093956 -0.002289017 -0.005503098 0.006136824 -0.000790150 -0.002378065 0.001596063 0.004480472 0.001291934 0.004141604 -0.002572625 0.003956948 0.001565358 0.002922313 -0.005680276 -0.003750673 0.014209689 -0.002795863 -0.000114919 0.007658206 -0.000440511 0.001685587 0.000056920 -0.000273691 0.001059290 -0.000409274 -0.000280182 -0.000027866 0.001265732 0.000953622 -0.000294854 0.000599217 -0.000085911 0.000818579 -0.000592070 -0.000965967 0.000754871 0.001222484 -0.000426689 -0.000786020 0.000325371 -0.000485574 -0.001285052 -0.000019791 -0.000016517 -0.000597234 0.000093089 -0.000383085 0.000832064 0.000085540 0.001950287 0.000477423 0.000393564 -0.001439531 0.001686677 -0.000665256 -0.001161421 -0.002637881 0.000463515 0.000624593 -0.001219525 -0.001801838 -0.001749667 0.001435479 0.000001389 0.001328229 0.000063347 0.001225398 0.001171951 -0.000433654 0.000476152 -0.000792330 -0.000041669 -0.000762515 0.002466960 -0.001207180 0.000207852 0.000958721 0.002450938 -0.000032969 -0.001908169 -0.000658392 -0.000692496 0.019415805 0.004703466 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1736.29017234737 -1736.29024109069 -0.000068743328 -1736.29024112504 -0.000000034343 -1736.29024177820 -0.000000653157 -1736.29024180409 -0.000000025891 -1736.29024181674 -0.000000012656 -1736.29024181751 -0.000000000770 -1736.29024181742 0.000000000088 -1736.29024181736 0.000000000060 -1736.29024182 9 1.730123367200e+03 -9.684703158069e+03 3.415332619598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245566361 LenY= 4244995581 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) PT1557387.400S 2022-01-14T11:01:27.000 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 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.371408 -0.107332 -0.111673 -0.120389 -0.326375 0.440512 0.067148 -0.081420 -0.321132 -0.302462 -0.527252 -0.915988 -0.847423 0.581645 0.534472 1.920760 0.365734 -0.540013 -0.950704 -0.489905 -0.468426 0.534783 -0.690969 -0.624394 -0.778430 -0.060787 -0.298168 0.224813 0.199813 0.182545 0.187739 0.193854 0.212213 0.186266 0.132050 0.164708 0.161726 0.152444 0.153301 0.139820 0.152294 0.150731 0.150149 0.172109 0.229022 0.198970 0.201186 0.201027 -0.00000 -101.55632 -24.73606 -24.69603 -24.69215 -19.10001 -14.42048 -14.36031 -14.35780 -10.34636 -10.31676 -10.29366 -10.23679 -10.22943 -10.21663 -10.21554 -10.20766 -10.20425 -10.19178 -10.18652 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0.08398 0.08569 0.09081 0.09338 0.09899 0.10278 0.10408 0.10530 0.10765 0.10975 0.11532 0.11759 0.12203 0.12297 0.12657 0.12898 0.13118 0.13645 0.13733 0.14116 0.14718 0.14951 0.15195 0.15207 0.15454 0.15856 0.15964 0.16210 0.16582 0.16685 0.17007 0.17200 0.17542 0.17903 0.18146 0.18354 0.18444 0.18729 0.18953 0.19025 0.19256 0.19934 0.20069 0.20178 0.20393 0.20739 0.20860 0.21066 0.21420 0.21793 0.22032 0.22206 0.22450 0.22782 0.22856 0.23278 0.23588 0.23933 0.24240 0.24517 0.24590 0.24873 0.25066 0.25158 0.25247 0.25711 0.26098 0.26433 0.26571 0.26735 0.27072 0.27112 0.27311 0.27646 0.27930 0.28432 0.28532 0.28710 0.28957 0.29118 0.29433 0.29851 0.30103 0.30389 0.30727 0.31082 0.31221 0.31497 0.31579 0.32198 0.32408 0.32982 0.33122 0.33579 0.33870 0.33954 0.34354 0.34790 0.34835 0.35702 0.36145 0.36329 0.36678 0.37001 0.37091 0.37390 0.38258 0.38566 0.39224 0.39803 0.40018 0.40604 0.40687 0.41287 0.41423 0.42485 0.42597 0.42968 0.43446 0.44200 0.44600 0.44837 0.45155 0.45904 0.46226 0.46464 0.46812 0.47581 0.47855 0.48600 0.48806 0.50055 0.50429 0.50925 0.51388 0.51573 0.52068 0.53446 0.53561 0.54124 0.54553 0.55042 0.55873 0.56393 0.57004 0.57453 0.57841 0.58542 0.58660 0.58926 0.60150 0.60437 0.60502 0.60958 0.61277 0.62301 0.62757 0.62977 0.63513 0.64045 0.64716 0.64845 0.65559 0.66612 0.66813 0.67165 0.67648 0.68158 0.68226 0.69509 0.69525 0.69914 0.70020 0.70376 0.70884 0.71130 0.71760 0.71817 0.72187 0.72577 0.72910 0.73463 0.73946 0.74196 0.74606 0.75090 0.75365 0.75548 0.76537 0.76933 0.77158 0.77610 0.78004 0.79352 0.79576 0.79872 0.80156 0.80669 0.83156 0.83408 0.83471 0.84106 0.84591 0.84790 0.85863 0.86098 0.87197 0.87734 0.88422 0.88943 0.89154 0.89563 0.90238 0.90459 0.91310 0.91834 0.93135 0.93280 0.93802 0.94422 0.95340 0.96361 0.97161 0.97710 0.98520 0.98957 1.00207 1.00754 1.01028 1.02513 1.03345 1.03976 1.04350 1.06321 1.06650 1.07397 1.08329 1.09006 1.09904 1.10385 1.11127 1.11709 1.12803 1.13675 1.14648 1.15964 1.16804 1.17684 1.18846 1.19426 1.20629 1.21115 1.23084 1.23907 1.24421 1.24627 1.25239 1.26550 1.27699 1.29526 1.30955 1.31400 1.31920 1.32433 1.33599 1.33924 1.34545 1.35592 1.36441 1.36639 1.38694 1.39816 1.41710 1.42622 1.42836 1.43706 1.44756 1.45210 1.45753 1.46090 1.47772 1.48012 1.48955 1.49566 1.50160 1.50943 1.51354 1.51553 1.53141 1.53448 1.53878 1.54336 1.54706 1.54993 1.55072 1.55943 1.56330 1.56667 1.57494 1.58230 1.58547 1.59411 1.59633 1.59823 1.61125 1.61555 1.62439 1.62837 1.63547 1.64238 1.64876 1.65062 1.65640 1.66603 1.67163 1.67354 1.68066 1.68970 1.69569 1.69910 1.70188 1.71767 1.72359 1.73094 1.73758 1.74919 1.75975 1.76734 1.77406 1.77883 1.78539 1.78966 1.79951 1.80443 1.81679 1.82024 1.82226 1.83261 1.84705 1.85275 1.86431 1.86936 1.87767 1.88281 1.89393 1.90698 1.91008 1.91521 1.92481 1.92678 1.93458 1.94454 1.95052 1.96306 1.97233 1.97494 1.97892 1.99486 1.99861 2.01080 2.02301 2.03203 2.03657 2.04954 2.05238 2.06664 2.06845 2.07305 2.07761 2.08794 2.09321 2.10946 2.12145 2.12703 2.13820 2.14732 2.16342 2.17124 2.18379 2.19951 2.20267 2.21042 2.22290 2.22903 2.23221 2.24337 2.24866 2.26257 2.27425 2.28667 2.29238 2.31424 2.31734 2.33305 2.35432 2.36449 2.37492 2.38790 2.39909 2.40531 2.41582 2.43019 2.44626 2.44747 2.46615 2.47038 2.47891 2.48996 2.50349 2.51424 2.52111 2.52242 2.53607 2.54396 2.54974 2.55984 2.56334 2.57018 2.57915 2.58308 2.59195 2.60464 2.60628 2.63055 2.63956 2.64215 2.66606 2.67041 2.67553 2.68126 2.69612 2.70273 2.70856 2.71291 2.71906 2.72408 2.73367 2.74473 2.75135 2.76035 2.77347 2.77556 2.78210 2.78831 2.80652 2.81283 2.83254 2.83469 2.85023 2.85663 2.86510 2.87683 2.88683 2.89631 2.91067 2.92094 2.92694 2.93287 2.94267 2.94649 2.95608 2.96585 2.97634 2.97697 2.99025 2.99964 3.00987 3.01591 3.02597 3.03507 3.04330 3.06685 3.07372 3.08424 3.10591 3.11421 3.14081 3.15077 3.17737 3.18232 3.20231 3.21639 3.24966 3.25633 3.33080 3.35783 3.36279 3.38776 3.39560 3.41971 3.43291 3.45009 3.48043 3.50475 3.54016 3.56536 3.58164 3.59633 3.61911 3.65215 3.67980 3.69644 3.71082 3.74498 3.76255 3.76738 3.77408 3.77916 3.79039 3.79850 3.80650 3.81419 3.81950 3.82964 3.84029 3.84512 3.85641 3.86878 3.86964 3.87996 3.90154 3.90667 3.97314 3.99019 4.02533 4.03455 4.04068 4.05018 4.11367 4.11633 4.13058 4.13783 4.17465 4.18934 4.27387 4.30475 4.31430 4.34700 4.38576 4.42585 4.45302 4.58507 4.77196 4.85518 4.86705 4.88993 4.90424 5.03495 5.07144 5.18230 5.31189 5.43395 5.82351 6.37139 6.37509 6.38360 6.39622 6.45086 6.52037 6.57180 6.69744 6.82766 9.78526 23.57662 23.63786 23.72691 23.85785 23.86798 23.91153 23.91847 23.92629 23.92716 23.93023 23.93952 23.98646 23.99310 24.00752 24.02227 24.07436 24.09475 24.10703 24.17106 25.85147 26.15667 26.64447 35.51644 35.57645 35.59101 50.05903 66.76795 66.81129 66.83116 215.77893 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 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.376436 -0.108770 -0.123228 -0.132113 -0.318745 0.385065 0.089064 -0.082606 -0.259721 -0.334463 -0.520728 -0.837031 -0.740653 0.503739 0.645569 1.972000 0.299304 -0.554743 -1.036510 -0.531412 -0.641681 0.569472 -0.719811 -0.592884 -0.789374 -0.030383 -0.269427 0.228158 0.206767 0.187459 0.187637 0.192110 0.214240 0.186334 0.141947 0.168031 0.162507 0.155748 0.157262 0.134174 0.154276 0.153634 0.149789 0.174991 0.233252 0.187945 0.205584 0.201794 -0.00000 -5.30862480e-02 -1.70889337e+00 2.62287994e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1349 -4.3436 6.6667 7.9580 -180.5076 -164.6536 -156.0811 20.7691 -18.7519 5.4772 -13.4268 2.4272 10.9997 20.7691 -18.7519 5.4772 -158.3319 -19.3237 56.0716 -9.2447 -5.1844 77.2241 -37.2709 -28.5136 21.1011 14.8198 -10395.6024 -2883.1756 -1789.3891 287.9116 110.8206 -23.5001 -30.2273 -196.4638 -60.4939 -2213.7783 -1826.6725 -784.3612 34.2079 -32.1212 72.0695 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1736.2902418 9.425E-9 1.605E-6 -9.7916167,3.9014112,5.8902054,11.4300978,-17.3564562,5.4304255 C01 [X(C19H21Cl1F3N3O1)] -0.0470269 -0.9296849 2.9893324 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Gaussian 16 GINC-DEPAZ24 APULGAR Optimization isoflucypram CONF14 octanol EM64L-G16RevC.01 138 C1[X(C19H21ClF3N3O)] 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 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6619,-1.8049,.4413;-1.0148,.0694,2.3414;-3.8655,-.8361,-2.163;-4.4022,1.2835,-1.8659;-1.3393,1.0125,-1.7839;-.0354,-.5519,-.7532;-3.316,-.0018,2.1207;-4.266,-.0066,1.1607;.1379,-1.6151,.2149;-.8936,-2.7027,.3494;.4363,-3.0053,-.2896;1.1228,-.2785,-1.627;-1.1568,.2134,-.8583;2.3459,.1283,-.8242;2.4988,1.4168,-.2744;-2.1997,.0826,.1916;1.4717,2.5237,-.4723;3.3259,-.8469,-.602;-3.6065,.0593,.0077;3.6378,1.671,.5015;-2.0905,.0464,1.5675;4.4411,-.5519,.1679;.6956,2.7905,.8292;2.1064,3.8171,-1.0096;4.6116,.7047,.7342;-4.406,.0469,-1.2486;-3.6684,-.0016,3.5344;.6588,-1.3139,1.1163;-1.7556,-2.6547,-.3041;-1.0984,-3.0675,1.3492;1.1699,-3.5834,.2596;.4402,-3.1567,-1.3624;.8318,.4902,-2.3373;1.3458,-1.1825,-2.1955;.7469,2.196,-1.2165;3.2062,-1.8359,-1.027;3.7751,2.6518,.9423;1.3617,3.1643,1.6136;-.0848,3.5389,.6605;.2178,1.8808,1.1988;2.6593,3.6315,-1.9353;1.3263,4.5542,-1.2234;2.7955,4.2649,-.2876;5.4816,.9277,1.3393;-5.4444,-.2333,-1.0696;-2.7614,-.1375,4.1205;-4.1369,.9481,3.7959;-4.357,-.8239,3.7275; Optimization isoflucypram CONF14 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 47 48 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/octanol/CONF14/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 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 22 23 23 23 24 24 24 25 26 27 27 27 22 21 26 26 13 9 12 13 8 21 27 19 10 11 28 11 29 30 31 32 14 33 34 16 15 18 17 20 19 21 23 24 35 22 36 26 25 37 25 38 39 40 41 42 43 44 45 46 47 48 1.7707 1.3254 1.3813 1.3821 1.2364 1.4483 1.4764 1.3618 1.3507 1.3454 1.4569 1.33 1.5049 1.5087 1.0838 1.5062 1.0828 1.0838 1.0835 1.0835 1.5185 1.0864 1.0909 1.4856 1.4093 1.4003 1.5229 1.4014 1.4189 1.3807 1.5386 1.5377 1.0893 1.3868 1.0832 1.4892 1.3915 1.084 1.3887 1.0949 1.0943 1.0921 1.0941 1.0943 1.094 1.083 1.0903 1.0884 1.0908 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 12 8 8 21 7 6 6 6 10 11 9 9 11 11 29 9 9 10 10 31 6 6 6 14 14 33 5 5 6 12 12 15 14 14 17 13 13 19 15 15 15 23 23 24 14 14 22 8 8 16 15 15 25 2 2 7 1 1 18 17 17 17 38 38 39 17 17 17 41 41 42 20 20 22 3 3 3 4 4 19 7 7 7 46 46 47 6 6 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 13 13 21 27 27 19 10 11 28 28 28 29 30 29 30 30 31 32 31 32 32 14 33 34 33 34 34 6 16 16 15 18 18 17 20 20 19 21 21 23 24 35 24 35 35 22 36 36 16 26 26 25 37 37 7 16 16 18 25 25 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 4 19 45 19 45 45 46 47 48 47 48 48 115.9575 124.242 119.7536 110.3973 121.3045 128.2627 105.4981 120.5496 118.4634 114.1678 117.1243 116.0454 117.3643 117.0854 117.114 119.3807 114.9102 117.1349 117.4212 119.339 116.8318 115.1452 111.6274 107.9313 108.3792 111.8287 109.4411 107.4854 122.859 118.8411 118.2992 122.5892 117.4532 119.9275 122.7276 118.0372 119.2279 127.2904 130.62 101.9534 110.8761 112.229 108.6007 110.9731 107.1253 106.7903 120.1812 119.7525 120.0644 112.3439 117.6871 129.9247 122.3701 119.4865 118.1434 119.9871 130.2113 109.7953 119.3152 119.5162 121.1672 111.0017 110.361 111.2564 108.1061 107.9381 108.0567 111.1991 109.9123 111.9442 108.0101 108.0314 107.5908 118.3112 120.839 120.8496 105.974 110.7117 108.4789 111.5854 107.812 112.0272 108.7207 109.6673 108.9478 109.7257 109.6899 110.0652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 13 13 13 9 9 9 13 13 13 9 9 12 12 21 27 8 8 27 27 8 8 8 21 21 21 7 7 6 6 28 28 6 6 28 28 29 29 30 30 6 6 33 33 34 34 5 5 6 6 12 12 18 18 12 12 15 15 14 14 14 20 20 20 14 14 17 17 13 13 21 21 13 13 19 19 15 15 15 24 24 24 35 35 35 15 15 15 23 23 23 35 35 35 14 14 36 36 8 8 8 16 16 16 15 15 37 37 1 1 18 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 21 21 21 21 27 27 27 27 27 27 19 19 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 10 11 28 10 11 28 14 33 34 14 33 34 5 16 5 16 19 19 2 16 2 16 46 47 48 46 47 48 16 26 29 30 29 30 31 32 31 32 31 32 31 32 15 18 15 18 15 18 19 21 19 21 17 20 17 20 22 36 22 36 23 24 35 23 24 35 25 37 25 37 8 26 8 26 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 25 1 25 3 4 45 3 4 45 22 44 22 44 20 44 20 44 -130.4094 -60.3472 81.9054 52.0962 122.1584 -95.589 -60.2795 176.4418 60.3192 117.3348 -5.9439 -122.0665 -171.7581 8.5401 10.8368 -168.865 -0.891 177.1129 179.4904 0.3126 1.6627 -177.5151 172.1873 -67.8412 52.6841 -10.1958 109.7757 -129.699 1.1517 178.9695 0.2079 -142.6718 146.9792 4.0994 139.409 -4.085 -2.1539 -145.6479 -146.262 -0.106 -0.0256 146.1305 -77.0865 100.9152 43.9501 -138.0482 162.9377 -19.0607 41.1195 -133.8509 -139.1665 45.8631 -1.8702 177.1385 -179.824 -0.8154 -177.4784 2.023 0.5789 -179.9197 107.8734 -127.3972 -9.5702 -71.1239 53.6055 171.4325 0.4027 -179.5184 179.447 -0.474 -177.0503 5.4696 -0.9506 -178.4307 -2.794 176.2735 -178.7056 0.3619 63.9525 -176.2094 -56.2678 -61.4848 58.3532 178.2949 -177.7056 -57.8675 62.0742 55.3273 174.8791 -65.6169 -179.9969 -60.4451 59.0589 -63.5697 55.9821 175.4861 179.6804 0.1031 0.1805 -179.3968 -133.6721 108.5533 -12.4398 43.6957 -74.0789 164.9281 0.2577 -179.8976 -179.8202 0.0244 179.9075 0.0629 -0.5161 179.6393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00261 0.00311 0.00428 0.00476 0.00570 0.00631 0.00723 0.00909 0.00992 0.01140 0.01304 0.01666 0.01690 0.01723 0.01746 0.01880 0.02050 0.02106 0.02208 0.02580 0.02624 0.02670 0.02751 0.02805 0.03049 0.03274 0.03451 0.03628 0.04251 0.04421 0.04498 0.04533 0.04604 0.04700 0.04784 0.04888 0.05098 0.05165 0.05739 0.05853 0.05908 0.05939 0.05978 0.06789 0.07144 0.07548 0.07742 0.08737 0.09206 0.11383 0.11870 0.11962 0.12026 0.12190 0.12497 0.13152 0.13408 0.13604 0.13923 0.14401 0.14794 0.14963 0.15100 0.15739 0.15795 0.16434 0.17279 0.17354 0.17838 0.18077 0.18782 0.18842 0.19120 0.19273 0.19795 0.19928 0.20320 0.21270 0.21426 0.22650 0.23296 0.23615 0.24199 0.24625 0.25060 0.25589 0.26362 0.26639 0.27054 0.27394 0.27800 0.28099 0.29253 0.30027 0.31068 0.31593 0.32918 0.32957 0.33041 0.33051 0.33258 0.33461 0.33674 0.33997 0.34043 0.34139 0.34169 0.34592 0.34700 0.34947 0.35164 0.35278 0.35421 0.35665 0.35754 0.35807 0.35932 0.36042 0.36098 0.36586 0.37975 0.38033 0.38381 0.39830 0.40689 0.41794 0.42230 0.45440 0.46260 0.46584 0.47140 0.48249 0.49963 0.55930 0.60745 0.64926 0.74058 Angle between quadratic step and forces= 83.02 degrees. 1 2 0.00004337 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 R48 R49 R50 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34607 2.50462 2.61035 2.61182 2.33641 2.73687 2.79003 2.57336 2.55236 2.54252 2.75319 2.51326 2.84387 2.85105 2.04812 2.84629 2.04614 2.04805 2.04743 2.04745 2.86963 2.05291 2.06150 2.80742 2.66313 2.64609 2.87789 2.64818 2.68132 2.60921 2.90748 2.90590 2.05848 2.62075 2.04689 2.81414 2.62956 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0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 3.34606 2.50462 2.61035 2.61180 2.33641 2.73687 2.79003 2.57336 2.55236 2.54252 2.75319 2.51326 2.84387 2.85105 2.04812 2.84629 2.04614 2.04805 2.04743 2.04745 2.86963 2.05291 2.06150 2.80742 2.66312 2.64609 2.87789 2.64818 2.68132 2.60922 2.90748 2.90589 2.05848 2.62076 2.04689 2.81415 2.62956 2.04852 2.62435 2.06904 2.06796 2.06367 2.06749 2.06798 2.06735 2.04652 2.06033 2.05685 2.06132 2.05943 2.02384 2.16843 2.09009 1.92679 2.11716 2.23861 1.84129 2.10400 2.06758 1.99261 2.04420 2.02537 2.04839 2.04353 2.04402 2.08359 2.00556 2.04439 2.04938 2.08287 2.03910 2.00966 1.94827 1.88375 1.89157 1.95179 1.91010 1.87597 2.14430 2.07417 2.06470 2.13959 2.04995 2.09313 2.14200 2.06014 2.08092 2.22164 2.27975 1.77942 1.93515 1.95877 1.89544 1.93685 1.86969 1.86385 2.09756 2.09008 2.09552 1.96077 2.05403 2.26762 2.13576 2.08543 2.06199 2.09417 2.27261 1.91629 2.08244 2.08595 2.11477 1.93735 1.92616 1.94179 1.88681 1.88387 1.88595 1.94079 1.91833 1.95379 1.88513 1.88550 1.87781 2.06492 2.10904 2.10922 1.84960 1.93229 1.89331 1.94753 1.88168 1.95524 1.89753 1.91406 1.90149 1.91508 1.91445 1.92101 -2.27607 -1.05325 1.42952 0.90922 2.13204 -1.66838 -1.05209 3.07947 1.05275 2.04790 -0.10373 -2.13045 -2.99771 0.14908 0.18913 -2.94726 -0.01555 3.09116 3.13270 0.00546 0.02906 -3.09818 3.00507 -1.18422 0.91935 -0.17816 1.91574 -2.26388 0.02010 3.12361 0.00363 -2.49009 2.56529 0.07156 2.43313 -0.07131 -0.03760 -2.54204 -2.55275 -0.00184 -0.00045 2.55046 -1.34543 1.76130 0.76706 -2.40940 2.84379 -0.33268 0.71768 -2.33614 -2.42890 0.80046 -0.03262 3.09166 -3.13851 -0.01423 -3.09759 0.03530 0.01010 -3.14019 1.88274 -2.22351 -0.16704 -1.24135 0.93559 2.99206 0.00702 -3.13319 3.13193 -0.00828 -3.09012 0.09545 -0.01659 -3.11420 -0.04875 3.07657 -3.11900 0.00631 1.11620 -3.07541 -0.98203 -1.07309 1.01848 3.11186 -3.10153 -1.00996 1.08342 0.96566 3.05223 -1.14521 -3.14153 -1.05495 1.03079 -1.10949 0.97709 3.06282 3.13602 0.00180 0.00315 -3.13107 -2.33300 1.89463 -0.21711 0.76265 -1.29291 2.87854 0.00450 -3.13980 -3.13846 0.00043 3.13997 0.00109 -0.00901 3.13529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000270 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.531533e-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 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 22 23 23 23 24 24 24 25 26 27 27 27 22 21 26 26 13 9 12 13 8 21 27 19 10 11 28 11 29 30 31 32 14 33 34 16 15 18 17 20 19 21 23 24 35 22 36 26 25 37 25 38 39 40 41 42 43 44 45 46 47 48 1.7707 1.3254 1.3813 1.3821 1.2364 1.4483 1.4764 1.3618 1.3507 1.3454 1.4569 1.33 1.5049 1.5087 1.0838 1.5062 1.0828 1.0838 1.0835 1.0835 1.5185 1.0864 1.0909 1.4856 1.4093 1.4003 1.5229 1.4014 1.4189 1.3807 1.5386 1.5377 1.0893 1.3868 1.0832 1.4892 1.3915 1.084 1.3887 1.0949 1.0943 1.0921 1.0941 1.0943 1.094 1.083 1.0903 1.0884 1.0908 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 12 8 8 21 7 6 6 6 10 11 9 9 11 11 29 9 9 10 10 31 6 6 6 14 14 33 5 5 6 12 12 15 14 14 17 13 13 19 15 15 15 23 23 24 14 14 22 8 8 16 15 15 25 2 2 7 1 1 18 17 17 17 38 38 39 17 17 17 41 41 42 20 20 22 3 3 3 4 4 19 7 7 7 46 46 47 6 6 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 13 13 21 27 27 19 10 11 28 28 28 29 30 29 30 30 31 32 31 32 32 14 33 34 33 34 34 6 16 16 15 18 18 17 20 20 19 21 21 23 24 35 24 35 35 22 36 36 16 26 26 25 37 37 7 16 16 18 25 25 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 4 19 45 19 45 45 46 47 48 47 48 48 115.9575 124.242 119.7536 110.3973 121.3045 128.2627 105.4981 120.5496 118.4634 114.1678 117.1243 116.0454 117.3643 117.0854 117.114 119.3807 114.9102 117.1349 117.4212 119.339 116.8318 115.1452 111.6274 107.9313 108.3792 111.8287 109.4411 107.4854 122.859 118.8411 118.2992 122.5892 117.4532 119.9275 122.7276 118.0372 119.2279 127.2904 130.62 101.9534 110.8761 112.229 108.6007 110.9731 107.1253 106.7903 120.1812 119.7525 120.0644 112.3439 117.6871 129.9247 122.3701 119.4865 118.1434 119.9871 130.2113 109.7953 119.3152 119.5162 121.1672 111.0017 110.361 111.2564 108.1061 107.9381 108.0567 111.1991 109.9123 111.9442 108.0101 108.0314 107.5908 118.3112 120.839 120.8496 105.974 110.7117 108.4789 111.5854 107.812 112.0272 108.7207 109.6673 108.9478 109.7257 109.6899 110.0652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 12 13 13 13 9 9 9 13 13 13 9 9 12 12 21 27 8 8 27 27 8 8 8 21 21 21 7 7 6 6 28 28 6 6 28 28 29 29 30 30 6 6 33 33 34 34 5 5 6 6 12 12 18 18 12 12 15 15 14 14 14 20 20 20 14 14 17 17 13 13 21 21 13 13 19 19 15 15 15 24 24 24 35 35 35 15 15 15 23 23 23 35 35 35 14 14 36 36 8 8 8 16 16 16 15 15 37 37 1 1 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 21 21 21 21 27 27 27 27 27 27 19 19 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 10 11 28 10 11 28 14 33 34 14 33 34 5 16 5 16 19 19 2 16 2 16 46 47 48 46 47 48 16 26 29 30 29 30 31 32 31 32 31 32 31 32 15 18 15 18 15 18 19 21 19 21 17 20 17 20 22 36 22 36 23 24 35 23 24 35 25 37 25 37 8 26 8 26 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 25 1 25 3 4 45 3 4 45 22 44 22 44 20 44 20 -130.4094 -60.3472 81.9054 52.0962 122.1584 -95.589 -60.2795 176.4418 60.3192 117.3348 -5.9439 -122.0665 -171.7581 8.5401 10.8368 -168.865 -0.891 177.1129 179.4904 0.3126 1.6627 -177.5151 172.1873 -67.8412 52.6841 -10.1958 109.7757 -129.699 1.1517 178.9695 0.2079 -142.6718 146.9792 4.0994 139.409 -4.085 -2.1539 -145.6479 -146.262 -0.106 -0.0256 146.1305 -77.0865 100.9152 43.9501 -138.0482 162.9377 -19.0607 41.1195 -133.8509 -139.1665 45.8631 -1.8702 177.1385 -179.824 -0.8154 -177.4784 2.023 0.5789 -179.9197 107.8734 -127.3972 -9.5702 -71.1239 53.6055 171.4325 0.4027 -179.5184 179.447 -0.474 -177.0503 5.4696 -0.9506 -178.4307 -2.794 176.2735 -178.7056 0.3619 63.9525 -176.2094 -56.2678 -61.4848 58.3532 178.2949 -177.7056 -57.8675 62.0742 55.3273 174.8791 -65.6169 -179.9969 -60.4451 59.0589 -63.5697 55.9821 175.4861 179.6804 0.1031 0.1805 -179.3968 -133.6721 108.5533 -12.4398 43.6957 -74.0789 164.9281 0.2577 -179.8976 -179.8202 0.0244 179.9075 0.0629 -0.5161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 755 A 728 A 728 1157 755 104 104 2803.0172960770 48 48 48 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 -0.0599394106 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.190423 0.000000 9.924361 5.407051 0.000000 10.777239 5.536271 2.206611 0.000000 7.868057 4.244214 3.153233 3.076020 0.000000 5.954506 3.304869 4.091213 4.865838 2.282551 0.000000 9.309961 2.312881 4.398671 4.327251 4.492536 4.396012 0.000000 10.115138 3.459843 3.448956 3.292893 4.274974 4.675352 1.350651 0.000000 5.531959 2.947649 4.721018 5.774446 3.616853 1.448292 4.262000 4.782927 0.000000 6.617347 3.415737 4.316085 5.753954 4.307258 2.564755 4.037397 4.393225 1.504911 0.000000 5.411313 4.299086 5.169218 6.655114 4.639915 2.540974 5.376908 5.762634 1.508712 1.506190 0.000000 5.216425 4.520991 5.047945 5.746619 2.784506 1.476419 5.816019 6.073346 2.479766 3.721400 3.113746 0.000000 7.228943 3.206121 3.184460 3.562753 1.236376 1.361763 3.685558 3.713784 2.484241 3.167259 3.636183 2.455555 0.000000 4.041607 4.617299 6.426845 6.925133 3.909433 2.477592 6.383390 6.904813 2.999137 4.459415 3.708379 1.518544 3.503934 0.000000 4.571309 4.582940 7.010501 7.083449 4.144059 3.244610 6.446810 7.060370 3.873775 5.372870 4.879501 2.568522 3.892640 1.409267 0.000000 8.088913 2.454797 3.027022 3.244453 2.346863 2.445331 2.230453 2.284038 2.889145 3.080373 4.088472 3.804899 1.485622 4.658000 4.906468 0.000000 6.093364 4.485818 6.529306 6.163023 3.450423 3.436477 6.001954 6.479967 4.402340 5.795169 5.628042 3.050815 3.520647 2.574092 1.522912 4.458519 0.000000 2.731887 5.324004 7.358897 8.115440 5.159295 3.377599 7.227915 7.839061 3.379509 4.706734 3.620257 2.495449 4.613526 1.400251 2.432229 5.659176 3.849086 0.000000 9.463941 3.487553 2.362366 2.375348 3.042800 3.702049 2.133780 1.329958 4.106899 3.886520 5.081780 5.015255 2.602793 6.010642 6.260720 1.418891 5.664847 7.017876 0.000000 4.022776 5.253277 8.347712 8.390259 5.516145 4.473024 7.333184 8.106743 4.809395 6.299646 5.722183 3.828360 5.192451 2.409648 1.401356 6.057672 2.523330 2.766711 7.437753 0.000000 8.049613 1.325388 4.224456 4.320040 3.567915 3.157129 1.345445 2.213863 3.091303 3.236340 4.375727 4.542753 2.604688 5.040779 5.131533 1.380737 4.794436 5.902756 2.175136 6.048902 0.000000 1.770662 5.905631 8.632091 9.257921 6.298369 4.570237 8.018008 8.780464 4.432848 5.754759 4.718754 3.782489 5.742376 2.415905 2.800674 6.671062 4.322740 1.386844 8.072278 2.387019 6.706597 0.000000 6.777354 3.551986 6.550464 5.960033 3.759007 3.769626 5.055493 5.705380 4.483069 5.738507 5.908501 3.954044 3.594456 3.541848 2.521187 4.015205 1.538570 4.711394 5.161544 3.164978 3.979644 5.063334 0.000000 6.808315 5.917475 7.658075 7.036669 4.509759 4.872507 7.333885 7.742034 5.906211 7.304389 7.060648 4.257070 4.863921 3.701184 2.540820 5.825113 1.537734 4.837939 6.913214 3.038758 6.202739 5.091657 2.534854 0.000000 2.736204 5.885829 9.090016 9.399163 6.469026 5.038415 8.078900 8.916279 5.066085 6.485740 5.678462 4.325884 6.004286 2.809616 2.447054 6.861131 3.824033 2.417742 8.275279 1.391503 6.785723 1.388746 4.437879 4.359322 0.000000 10.375382 4.938510 1.381336 1.382113 3.259429 4.439199 3.541561 2.413906 5.054798 4.738262 5.803810 5.551355 3.276808 6.765768 7.106502 2.634968 6.425254 7.810235 1.489181 8.390646 3.645793 8.979748 6.153885 7.528802 9.256398 0.000000 9.993697 2.910302 5.761552 5.599418 5.893916 5.646715 1.456927 2.447810 5.301924 5.013905 6.363480 7.047931 5.064625 7.428794 7.386026 3.652211 6.989337 8.169733 3.527783 8.085580 2.522034 8.797683 5.844555 8.281280 8.769170 4.839761 0.000000 5.072236 2.493132 5.608159 6.422959 4.220890 2.134832 4.304672 5.095635 1.083821 2.219615 2.210619 2.968678 3.086786 2.948194 3.574398 3.313104 4.232141 3.206836 4.615992 4.261677 3.100506 3.973063 4.114608 5.739511 4.454758 5.753008 5.127811 0.000000 7.503145 3.868879 3.348824 4.995358 3.976391 2.753606 3.918248 3.931970 2.221511 1.082769 2.219811 3.960003 2.981915 4.983774 5.888798 2.817050 6.103979 5.401712 3.299824 6.960528 3.303186 6.560705 6.078028 7.569446 7.273505 3.900735 5.042967 3.105546 0.000000 6.936929 3.291205 4.997122 6.339039 5.149868 3.446490 3.861587 4.408923 2.219138 1.083779 2.246087 4.644391 3.954878 5.176938 5.973731 3.532172 6.417497 5.321008 4.226930 6.753078 3.275452 6.197557 6.148605 7.951902 6.871092 5.233384 4.558468 2.493468 1.826336 0.000000 4.834735 4.738147 6.226683 7.697600 5.620874 3.415868 6.034508 6.569231 2.222870 2.245364 1.083456 3.805734 4.591186 4.041589 5.201286 4.979806 6.158139 3.588778 6.012175 5.810159 5.051390 4.460835 6.416846 7.566697 5.518877 6.822356 6.852914 2.479037 3.120657 2.568770 0.000000 5.687433 5.122843 4.956359 6.589276 4.552646 2.716998 6.016270 6.199868 2.226140 2.217137 1.083464 2.969794 3.763291 3.835682 5.132116 4.458412 5.841443 3.773677 5.347501 6.083191 5.024869 5.013337 6.343284 7.178710 6.058532 5.810550 7.128416 3.096374 2.488724 3.119018 1.829036 0.000000 6.026444 5.047580 4.884112 5.314815 2.300617 2.085089 6.109127 6.202542 3.380492 4.515554 4.070424 1.086355 2.493761 2.170933 2.809508 3.968876 2.832465 3.319582 5.038191 4.162525 4.897468 4.515398 3.916210 3.802035 4.875097 5.368161 7.414289 3.900280 4.551837 5.474830 4.842770 3.795200 0.000000 5.095929 5.265309 5.222955 6.263431 3.492493 2.094170 6.461959 6.643790 2.730570 3.715146 2.789639 1.090898 3.162270 2.144475 3.431721 4.457539 4.089151 2.563701 5.560705 4.546361 5.242050 3.945095 5.035500 5.194307 4.775912 5.957536 7.705109 3.384792 3.919615 4.700225 3.438356 2.326218 1.755672 0.000000 6.550838 4.503876 5.600323 5.269504 2.464688 2.894462 5.698667 5.969253 4.116385 5.398198 5.292421 2.536415 2.771817 2.643184 2.136381 3.889943 1.089301 4.035885 5.001561 3.403603 4.519130 4.807786 2.130914 2.125782 4.578788 5.583178 6.848047 4.215371 5.533920 6.139458 5.979931 5.363478 2.042881 3.568179 0.000000 2.861434 5.726565 7.231777 8.265740 5.417338 3.497323 7.470723 7.997913 3.317463 4.410660 3.095705 2.669396 4.823255 2.153904 3.412809 5.864253 4.724635 1.083168 7.146641 3.849858 6.191122 2.145156 5.581426 5.758999 3.395828 7.844724 8.451697 3.369746 5.080548 5.068811 2.975824 3.083381 3.572832 2.291924 4.726597 0.000000 4.865511 5.618649 8.954726 8.753684 6.023001 5.259139 7.662514 8.471991 5.653785 7.128707 6.683423 4.714127 5.788909 3.395777 2.152763 6.546960 2.706151 3.850630 7.879188 1.084029 6.448597 3.362563 3.084709 2.820008 2.129411 8.860917 8.316566 5.046607 7.765350 7.525124 6.791980 7.083198 4.908311 5.518082 3.746792 4.933742 0.000000 6.675251 3.969291 7.588746 6.990486 4.844446 4.622109 5.671136 6.475386 5.128040 6.411339 6.522452 4.734127 4.600064 4.016106 2.812685 4.919577 2.184826 4.985619 6.074687 2.940628 4.651960 5.038102 1.094891 2.803998 4.169535 7.153744 6.246112 4.560200 6.874228 6.705013 6.884849 7.047014 4.800172 5.779644 3.053724 5.947880 2.556930 0.000000 7.850399 3.965856 6.434812 5.487258 3.732528 4.328529 5.010994 5.504914 5.178069 6.301467 6.633357 4.611307 3.809845 4.443543 3.471616 4.079094 2.176316 5.697519 4.993598 4.167926 4.128373 6.120491 1.094319 2.769106 5.485808 5.874662 5.799798 4.930596 6.487132 6.719158 7.243091 7.014204 4.372861 5.700472 2.453181 6.524339 3.970502 1.772299 0.000000 6.617867 2.470976 5.946138 5.576206 3.474956 3.129313 4.108748 4.865024 3.632594 4.792121 5.112428 3.669775 2.983514 3.419483 2.754731 3.176835 2.185876 4.510340 4.400152 3.496633 2.971384 4.981599 1.092051 3.491930 4.572125 5.543680 4.909271 3.226021 5.169448 5.122551 5.625438 5.655560 3.849065 4.709306 2.492640 5.262940 3.648916 1.768579 1.769446 0.000000 6.649676 6.669178 7.911041 7.442000 4.782336 5.114675 8.084366 8.413177 6.205480 7.613462 7.190097 4.212386 5.235059 3.688509 2.772953 6.381885 2.185943 4.719947 7.469640 3.277015 6.905334 5.009886 3.493677 1.094068 4.416304 7.952335 9.119078 6.145823 7.852920 8.353767 7.687045 7.164631 3.656378 4.996792 2.496934 5.569265 3.238134 3.807521 3.778442 4.341538 0.000000 7.874403 6.188881 7.542762 6.627723 4.468015 5.305459 7.313821 7.599975 6.445270 7.750089 7.668789 4.853816 5.014127 4.559314 3.481149 5.867738 2.169892 5.792736 6.786158 4.078066 6.307490 6.140785 2.778770 1.094329 5.426201 7.292181 8.266815 6.352506 7.893751 8.401685 8.273087 7.762860 4.242799 5.818529 2.428316 6.663762 3.782309 3.159446 2.563415 3.774057 1.770564 0.000000 6.752034 6.247605 8.596923 7.949076 5.469366 5.606524 7.833009 8.379101 6.472298 7.909663 7.643457 5.023460 5.688699 4.195451 2.863544 6.532526 2.195174 5.148842 7.665487 2.839068 6.716462 5.110469 2.798367 1.093993 4.125214 8.401029 8.636769 6.136754 8.282147 8.462080 8.033572 7.860218 4.722948 5.951183 3.056188 6.159203 2.252630 2.623374 3.118015 3.812929 1.770531 1.765785 0.000000 2.881970 6.629000 10.136314 10.396620 7.502394 6.083152 8.881004 9.793915 6.023735 7.402829 6.601240 5.408581 7.029057 3.892578 3.426382 7.812402 4.680635 3.400658 9.226016 2.157342 7.626624 2.154966 5.161020 5.025720 1.082972 10.258522 9.455370 5.322898 8.240772 7.697929 6.332946 7.028258 5.943839 5.835406 5.527970 4.291222 2.458115 4.695874 6.185756 5.351197 5.098922 6.081541 4.582451 0.000000 11.318234 5.598935 2.012831 2.005204 4.349026 5.427582 3.842134 2.532633 5.892416 5.368515 6.547888 6.590970 4.315952 7.802545 8.151654 3.495456 7.469213 8.804136 2.150403 9.411702 4.275638 9.967677 7.102660 8.568757 10.259408 1.090278 4.940151 6.572280 4.478418 5.724552 7.532463 6.577257 6.443699 6.948046 6.652416 8.797827 9.867636 8.066324 6.778532 6.455654 9.019743 8.293755 9.420285 11.248421 0.000000 9.341781 2.501722 6.417923 6.367825 6.181253 5.599666 2.079725 3.322933 5.083622 4.928472 6.156200 6.938428 5.242786 7.113801 7.028574 3.975000 6.789286 7.736953 4.203372 7.570835 2.646089 8.226168 5.599748 8.102663 8.157044 5.618373 1.088437 4.701849 5.188920 4.362419 6.498905 7.030549 7.416846 7.606133 6.799819 8.061872 7.785044 5.846873 5.714256 4.635232 8.958953 8.202427 8.348206 8.764478 5.843424 0.000000 10.716758 3.554569 6.226174 5.677925 6.242229 6.306097 2.093373 2.805787 6.137378 5.977054 7.296231 7.653608 5.575153 8.002796 7.798673 4.182436 7.221874 8.846275 3.927047 8.474734 3.156939 9.433620 5.962282 8.384701 9.271955 5.131381 1.090801 5.941047 5.954865 5.598555 7.823151 8.025439 7.906623 8.396215 7.108642 9.215855 8.581663 6.317261 5.741348 5.155382 9.286325 8.248917 8.702573 9.927233 5.174821 1.782131 0.000000 10.589661 3.726910 5.911003 5.977450 6.546431 6.231187 2.083607 2.695375 5.759244 5.190050 6.623590 7.681012 5.687493 8.158130 8.248561 4.240140 7.925799 8.818884 3.896242 8.974909 3.249645 9.494787 6.855188 9.260452 9.577722 5.051970 1.089802 5.676058 5.135469 4.616134 7.084348 7.373143 8.089136 8.230022 7.720987 8.990663 9.271973 7.285447 6.833280 5.885470 10.057225 9.259432 9.652818 10.274709 4.954203 1.780921 1.786958 0.000000 C19H21ClF3N3O 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 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6609,-1.8088,-.041;-1.0732,-.6511,2.1979;-3.862,-.3512,-2.4248;-4.449,1.5968,-1.5706;-1.3816,1.3727,-1.52;-.0521,-.3878,-.9343;-3.3702,-.7038,1.932;-4.3111,-.4654,.9929;.1363,-1.6708,-.2893;-.8716,-2.7736,-.4708;.4706,-2.8652,-1.1482;1.1075,.1353,-1.6835;-1.1895,.3555,-.8439;2.3138,.3317,-.7823;2.4326,1.4247,.0994;-2.2387,-.0761,.1153;1.3826,2.5236,.1947;3.3135,-.6481,-.8191;-3.6428,-.0755,-.0889;3.5585,1.48,.932;-2.1411,-.4833,1.431;4.4147,-.5524,.0185;.589,2.4112,1.508;1.9929,3.9264,.0387;4.5517,.5057,.9075;-4.4305,.2391,-1.3129;-3.7352,-1.0952,3.2871;.6422,-1.6163,.6677;-1.7285,-2.5661,-1.0993;-1.0772,-3.4006,.3889;1.212,-3.5567,-.7661;.4876,-2.7188,-2.2216;.8057,1.0626,-2.1623;1.3559,-.5754,-2.473;.6721,2.397,-.6213;3.2199,-1.4862,-1.4988;3.6697,2.3062,1.6248;1.2393,2.5701,2.3743;-.2065,3.1621,1.5376;.1285,1.4262,1.6092;2.5582,4.0104,-.8942;1.1983,4.6787,.0219;2.6652,4.174,.8655;5.4109,.5722,1.5634;-5.4638,-.0992,-1.2323;-2.8307,-1.368,3.8276;-4.2274,-.2617,3.79;-4.4069,-1.9521,3.2391; 0.2913142 0.1041942 0.0991543 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= 728 RedAO= T EigKep= 1.10D-06 NBF= 728 NBsUse= 725 1.00D-06 EigRej= 5.43D-07 NBFU= 725 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= 745 742 742 742 745 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.29024181750 -1736.29024181759 -0.000000000091 -1736.29024182 2 1.730123365375e+03 -9.684703156498e+03 3.415332619851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245566361 LenY= 4244995581 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14865 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.46D-14 1.00D-09 XBig12= 2.65D+02 5.59D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.46D-14 1.00D-09 XBig12= 5.27D+01 1.67D+00. 144 vectors produced by pass 2 Test12= 6.46D-14 1.00D-09 XBig12= 7.15D-01 9.46D-02. 144 vectors produced by pass 3 Test12= 6.46D-14 1.00D-09 XBig12= 3.53D-03 4.16D-03. 144 vectors produced by pass 4 Test12= 6.46D-14 1.00D-09 XBig12= 1.00D-05 1.76D-04. 129 vectors produced by pass 5 Test12= 6.46D-14 1.00D-09 XBig12= 1.70D-08 7.18D-06. 52 vectors produced by pass 6 Test12= 6.46D-14 1.00D-09 XBig12= 2.46D-11 2.57D-07. 3 vectors produced by pass 7 Test12= 6.46D-14 1.00D-09 XBig12= 3.29D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 904 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.150 -36.033 332.047 3.810 4.359 315.873 413.413 -42.238 367.892 15.390 2.183 363.263 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT184703.300S 2022-01-14T13:09:52.000 -101.55632 -24.73606 -24.69603 -24.69215 -19.10001 -14.42048 -14.36031 -14.35780 -10.34636 -10.31676 -10.29366 -10.23679 -10.22943 -10.21663 -10.21554 -10.20766 -10.20425 -10.19178 -10.18652 -10.18517 -10.18451 -10.17915 -10.17713 -10.17530 -10.17296 -10.15191 -10.15162 -9.47090 -7.23528 -7.22584 -7.22554 -1.28210 -1.25939 -1.20272 -1.08677 -1.05173 -0.95525 -0.89498 -0.87998 -0.85557 -0.84587 -0.82445 -0.79463 -0.77833 -0.75883 -0.73076 -0.71849 -0.69427 -0.67914 -0.65338 -0.64093 -0.62841 -0.62405 -0.61032 -0.60366 -0.58967 -0.56965 -0.55799 -0.55563 -0.54332 -0.54156 -0.53108 -0.51124 -0.50733 -0.50065 -0.49284 -0.49174 -0.47618 -0.47437 -0.45984 -0.45639 -0.44430 -0.44003 -0.43689 -0.43404 -0.43029 -0.42556 -0.42053 -0.41733 -0.41416 -0.41336 -0.40589 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23.92629 23.92716 23.93023 23.93952 23.98646 23.99310 24.00752 24.02227 24.07436 24.09475 24.10703 24.17106 25.85147 26.15667 26.64447 35.51644 35.57645 35.59101 50.05903 66.76795 66.81129 66.83116 215.77893 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 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.376436 -0.108770 -0.123228 -0.132113 -0.318745 0.385065 0.089063 -0.082606 -0.259721 -0.334463 -0.520728 -0.837031 -0.740653 0.503739 0.645569 1.972000 0.299304 -0.554743 -1.036510 -0.531412 -0.641681 0.569472 -0.719811 -0.592884 -0.789374 -0.030383 -0.269427 0.228158 0.206767 0.187459 0.187637 0.192110 0.214240 0.186334 0.141947 0.168031 0.162507 0.155748 0.157262 0.134174 0.154276 0.153634 0.149789 0.174990 0.233252 0.187945 0.205584 0.201794 -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 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C 0.376436 -0.108770 -0.123228 -0.132113 -0.318745 0.385065 0.089063 -0.082606 -0.031563 0.059763 -0.140982 -0.436457 -0.740653 0.503739 0.645569 1.972000 0.441251 -0.386712 -1.036510 -0.368906 -0.641681 0.569472 -0.272628 -0.135185 -0.614383 0.202869 0.325895 -0.00000 -5.30857691e-02 -1.70889314e+00 2.62287936e+00 3.91150304e+02 -3.60330240e+01 3.32047481e+02 3.80957741e+00 4.35949934e+00 3.15873005e+02 -3.0554 -0.0017 -0.0013 -0.0011 6.5551 10.6621 22.2107 28.3938 41.2636 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5602 28.0866 41.2084 54.6521 66.6964 68.3249 76.7232 78.0190 85.6508 91.6803 110.3136 127.2944 135.5979 148.1664 166.1030 175.4747 182.4245 204.9708 215.7133 233.6117 249.0676 258.9156 278.1260 282.2458 285.3590 301.1147 312.3791 345.5318 373.1629 400.1352 404.7238 415.6062 446.0576 461.3728 470.0131 486.1485 527.0530 531.4789 559.0015 568.2326 585.9122 625.8269 645.2463 659.4357 669.5364 682.2420 717.1809 735.7877 750.8195 779.3134 786.4833 793.1165 843.4124 846.1112 857.9923 876.3714 900.8022 913.4458 929.2297 936.6735 948.1482 955.3927 971.9902 973.5285 984.5542 996.0281 1050.5151 1061.6719 1073.9433 1076.0044 1085.9736 1089.6066 1110.5442 1122.3820 1128.3661 1137.5578 1144.0865 1150.3129 1183.5701 1190.5661 1195.3039 1206.3132 1218.9557 1243.2856 1249.5103 1288.7075 1299.3380 1305.4692 1328.6144 1355.5669 1358.1175 1370.4228 1374.2612 1391.3639 1394.7872 1400.0773 1417.2372 1427.4910 1436.6698 1444.3665 1454.3650 1463.8723 1470.9393 1480.9676 1483.6152 1489.5635 1493.2308 1494.0037 1497.6754 1507.1501 1514.8593 1521.2514 1553.4667 1602.6315 1603.3289 1627.2854 1631.3934 3017.8607 3021.8087 3063.0810 3075.1472 3076.6417 3079.4488 3084.3489 3108.2989 3114.5198 3124.4901 3126.3712 3129.4261 3140.1175 3150.9601 3152.0713 3164.6000 3176.7580 3190.7676 3198.9676 3208.9356 3221.8167 7.0823 8.2573 5.6418 5.1736 8.0272 2.5171 6.7461 1.9253 2.3200 2.8067 3.2451 6.0830 6.4208 5.5625 3.9449 3.7554 5.4479 3.5284 4.5829 5.1923 1.3186 3.7213 3.5029 1.3496 3.2467 6.3355 5.5172 3.4606 6.9606 4.0482 4.3861 4.7408 3.5901 3.1417 9.5732 3.9003 4.5025 3.0156 8.7136 3.3314 5.4574 3.8301 4.1517 5.8881 8.1227 6.7871 9.5305 3.8973 5.4504 3.5604 1.4701 3.9518 1.7149 1.5560 1.8952 3.3291 1.9289 2.3564 3.6983 5.4835 1.2422 3.2580 1.4499 9.4073 1.3187 2.6739 3.8299 1.2682 2.0413 2.0813 2.3152 1.3349 2.3557 2.2122 2.4382 1.2016 2.3770 1.4813 1.8785 1.3628 1.8453 1.7630 2.8377 2.5887 2.1888 3.0190 1.9338 4.3328 2.3722 1.3038 1.1767 1.5078 1.2804 1.7038 1.4621 1.2549 1.2602 2.9768 2.4343 2.5353 1.0934 1.6400 1.1325 1.0448 1.0560 1.1831 1.3976 1.0611 1.1149 1.1151 2.0023 7.8229 3.8229 8.2111 7.6416 6.6494 8.8222 1.0353 1.0371 1.0326 1.0919 1.0751 1.1016 1.1026 1.0930 1.0925 1.0514 1.0895 1.0586 1.1068 1.0951 1.0892 1.1054 1.0886 1.0920 1.0949 1.1205 1.1166 0.0019 0.0038 0.0056 0.0091 0.0210 0.0069 0.0234 0.0069 0.0100 0.0139 0.0233 0.0581 0.0696 0.0719 0.0641 0.0681 0.1068 0.0873 0.1256 0.1670 0.0482 0.1470 0.1596 0.0633 0.1558 0.3385 0.3172 0.2434 0.5711 0.3819 0.4233 0.4825 0.4209 0.3940 1.2460 0.5431 0.7369 0.5019 1.6042 0.6338 1.1038 0.8838 1.0184 1.5086 2.1454 1.8613 2.8882 1.2431 1.8103 1.2740 0.5358 1.4646 0.7187 0.6563 0.8220 1.5065 0.9222 1.1584 1.8815 2.8346 0.6580 1.7521 0.8070 5.2530 0.7531 1.5629 2.4902 0.8422 1.3871 1.4198 1.6087 0.9338 1.7118 1.6419 1.8290 0.9161 1.8331 1.1549 1.5504 1.1381 1.5534 1.5115 2.4843 2.3577 2.0134 2.9541 1.9235 4.3507 2.4672 1.4116 1.2787 1.6684 1.4248 1.9434 1.6759 1.4493 1.4913 3.5740 2.9603 3.1163 1.3626 2.0707 1.4437 1.3501 1.3695 1.5467 1.8360 1.3954 1.4733 1.4924 2.7072 10.6664 5.4356 12.4257 11.5739 10.3744 13.8339 5.5554 5.5798 5.7083 6.0835 5.9960 6.1549 6.1799 6.2216 6.2438 6.0477 6.2739 6.1079 6.4300 6.4059 6.3760 6.5227 6.4725 6.5503 6.6017 6.7980 6.8289 1.0462 0.3638 2.4433 3.3463 1.8940 1.2173 1.7673 0.3953 0.5981 0.1630 0.6291 1.7926 1.6558 0.8893 5.3813 0.0525 1.5576 0.5917 6.3410 8.0101 0.7451 2.6189 0.8528 1.0916 11.3028 0.4745 4.0275 2.6648 12.7591 1.0581 11.2893 5.3118 9.6978 15.3460 1.5124 6.4844 42.2074 2.0399 13.7389 19.5095 31.3675 37.6832 14.9276 12.2009 12.6907 13.8989 10.4496 0.0582 81.5462 11.5509 5.5645 16.3721 26.0180 51.6458 28.2539 25.0973 15.5758 21.3014 27.2386 18.3640 1.8545 13.4541 0.9121 337.5066 0.5210 40.4932 152.1842 29.8618 16.4711 29.0485 31.8567 2.2541 14.7078 34.9980 33.2261 38.1966 54.6785 6.9313 6.2825 1.6081 2.2775 16.8226 80.7744 21.0459 19.7034 98.5140 0.5618 31.5642 124.0943 0.6510 9.9705 20.0610 25.2895 93.8609 1.8729 7.9402 9.7668 188.5409 46.8089 166.8975 1.4431 111.4960 43.2593 0.5804 7.2228 14.7075 17.4048 11.2113 3.9755 31.8446 92.7005 92.8463 225.1855 90.1864 112.8545 301.9965 603.8038 38.8231 47.0195 27.8658 47.9445 36.9521 9.0248 54.7837 40.6128 42.2009 22.5988 17.3534 5.2521 6.7139 4.3305 14.5019 1.6814 8.3336 1.3830 3.6799 0.8235 13.0060 -0.12 -0.06 0.19 0.14 -0.02 -0.07 -0.05 -0.01 0.06 -0.02 -0.01 0.08 0.00 0.04 0.00 0.00 0.01 -0.09 0.12 -0.03 0.03 0.08 -0.03 0.07 -0.01 -0.03 -0.15 -0.03 -0.00 -0.19 -0.05 0.01 -0.23 0.01 0.03 -0.05 0.01 0.01 -0.04 -0.01 0.03 -0.01 -0.03 0.04 -0.02 0.04 -0.01 -0.01 -0.00 0.06 -0.07 -0.04 0.00 0.05 0.04 -0.01 0.05 -0.06 0.03 0.02 0.10 -0.02 -0.02 -0.08 -0.02 0.10 -0.03 0.12 -0.09 0.03 0.05 -0.10 -0.09 -0.00 0.09 -0.01 -0.01 0.08 0.19 -0.05 0.04 0.01 -0.09 -0.16 -0.05 0.05 -0.16 -0.03 -0.04 -0.22 -0.06 -0.03 -0.28 -0.07 0.07 -0.22 0.01 0.04 -0.04 0.04 0.05 -0.05 0.01 0.05 -0.08 -0.03 -0.01 0.06 -0.07 0.04 0.01 -0.05 0.14 -0.08 -0.02 0.12 -0.13 -0.04 0.12 -0.06 0.04 0.01 -0.10 0.05 0.06 -0.13 0.02 0.05 -0.10 -0.11 -0.02 0.13 -0.01 -0.02 0.11 0.21 -0.02 0.01 0.18 -0.06 0.06 0.21 -0.06 0.07 0.12 0.13 0.06 0.01 -0.19 -0.06 -0.12 0.18 0.02 0.09 0.21 0.10 0.03 -0.13 -0.07 0.02 -0.12 -0.01 0.00 0.03 0.00 -0.00 0.14 0.03 0.01 -0.12 -0.01 -0.01 -0.10 0.00 -0.02 -0.12 -0.02 0.03 -0.12 -0.01 0.02 -0.11 -0.04 0.01 -0.06 0.01 -0.04 -0.03 -0.02 0.01 -0.06 -0.02 -0.09 -0.08 -0.05 0.05 -0.02 0.04 0.00 0.09 0.02 -0.05 0.04 -0.02 0.01 -0.09 -0.03 0.05 0.06 0.03 -0.10 -0.09 -0.06 -0.16 -0.05 -0.07 -0.00 0.09 0.01 -0.01 0.20 0.06 0.00 0.05 0.01 0.03 -0.12 -0.02 -0.02 -0.09 0.02 -0.00 -0.10 0.01 -0.03 -0.13 -0.03 -0.04 -0.12 -0.02 0.02 -0.15 -0.05 0.06 -0.15 0.03 -0.07 -0.12 -0.06 0.09 -0.04 0.06 -0.09 0.06 -0.04 -0.12 -0.03 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Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H21ClF3N3O)] 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 0 0 378.6710095999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/octano #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 isoflucypram CONF14 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 47 48 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 755 A 728 A 728 1157 755 104 104 2803.0172960770 48 48 48 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 -0.0599394106 PCM SMD-Coulomb. 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8.474734 3.156939 9.433620 5.962282 8.384701 9.271955 5.131381 1.090801 5.941047 5.954865 5.598555 7.823151 8.025439 7.906623 8.396215 7.108642 9.215855 8.581663 6.317261 5.741348 5.155382 9.286325 8.248917 8.702573 9.927233 5.174821 1.782131 0.000000 10.589661 3.726910 5.911003 5.977450 6.546431 6.231187 2.083607 2.695375 5.759244 5.190050 6.623590 7.681012 5.687493 8.158130 8.248561 4.240140 7.925799 8.818884 3.896242 8.974909 3.249645 9.494787 6.855188 9.260452 9.577722 5.051970 1.089802 5.676058 5.135469 4.616134 7.084348 7.373143 8.089136 8.230022 7.720987 8.990663 9.271973 7.285447 6.833280 5.885470 10.057225 9.259432 9.652818 10.274709 4.954203 1.780921 1.786958 0.000000 C19H21ClF3N3O 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 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6609,-1.8088,-.041;-1.0732,-.6511,2.1979;-3.862,-.3512,-2.4248;-4.449,1.5968,-1.5706;-1.3816,1.3727,-1.52;-.0521,-.3878,-.9343;-3.3702,-.7038,1.932;-4.3111,-.4654,.9929;.1363,-1.6708,-.2893;-.8716,-2.7736,-.4708;.4706,-2.8652,-1.1482;1.1075,.1353,-1.6835;-1.1895,.3555,-.8439;2.3138,.3317,-.7823;2.4326,1.4247,.0994;-2.2387,-.0761,.1153;1.3826,2.5236,.1947;3.3135,-.6481,-.8191;-3.6428,-.0755,-.0889;3.5585,1.48,.932;-2.1411,-.4833,1.431;4.4147,-.5524,.0185;.589,2.4112,1.508;1.9929,3.9264,.0387;4.5517,.5057,.9075;-4.4305,.2391,-1.3129;-3.7352,-1.0952,3.2871;.6422,-1.6163,.6677;-1.7285,-2.5661,-1.0993;-1.0772,-3.4006,.3889;1.212,-3.5567,-.7661;.4876,-2.7188,-2.2216;.8057,1.0626,-2.1623;1.3559,-.5754,-2.473;.6721,2.397,-.6213;3.2199,-1.4862,-1.4988;3.6697,2.3062,1.6248;1.2393,2.5701,2.3743;-.2065,3.1621,1.5376;.1285,1.4262,1.6092;2.5582,4.0104,-.8942;1.1983,4.6787,.0219;2.6652,4.174,.8655;5.4109,.5722,1.5634;-5.4638,-.0992,-1.2323;-2.8307,-1.368,3.8276;-4.2274,-.2617,3.79;-4.4069,-1.9521,3.2391; 0.2913142 0.1041942 0.0991543 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= 728 RedAO= T EigKep= 1.10D-06 NBF= 728 NBsUse= 725 1.00D-06 EigRej= 5.43D-07 NBFU= 725 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= 745 742 742 742 745 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.29024181731 -1736.29024181738 -0.000000000065 -1736.29024182 2 1.730123366127e+03 -9.684703160056e+03 3.415332622657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245566361 LenY= 4244995581 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.91008 1.91521 1.92481 1.92678 1.93458 1.94454 1.95052 1.96306 1.97233 1.97494 1.97892 1.99486 1.99861 2.01080 2.02301 2.03203 2.03657 2.04954 2.05238 2.06664 2.06845 2.07305 2.07761 2.08794 2.09321 2.10946 2.12145 2.12703 2.13820 2.14732 2.16342 2.17124 2.18379 2.19951 2.20267 2.21042 2.22290 2.22903 2.23221 2.24337 2.24866 2.26257 2.27425 2.28667 2.29238 2.31424 2.31734 2.33305 2.35432 2.36449 2.37492 2.38790 2.39909 2.40531 2.41582 2.43019 2.44626 2.44747 2.46615 2.47038 2.47891 2.48996 2.50349 2.51424 2.52111 2.52242 2.53607 2.54396 2.54974 2.55984 2.56334 2.57018 2.57915 2.58308 2.59195 2.60464 2.60628 2.63055 2.63956 2.64215 2.66606 2.67041 2.67553 2.68126 2.69612 2.70273 2.70856 2.71291 2.71906 2.72408 2.73367 2.74473 2.75135 2.76035 2.77347 2.77556 2.78210 2.78831 2.80652 2.81283 2.83254 2.83469 2.85023 2.85663 2.86510 2.87683 2.88683 2.89631 2.91067 2.92094 2.92694 2.93287 2.94267 2.94649 2.95608 2.96585 2.97634 2.97697 2.99025 2.99964 3.00987 3.01591 3.02597 3.03507 3.04330 3.06685 3.07372 3.08424 3.10591 3.11421 3.14081 3.15077 3.17737 3.18232 3.20231 3.21639 3.24966 3.25633 3.33080 3.35783 3.36279 3.38776 3.39560 3.41971 3.43291 3.45009 3.48043 3.50475 3.54016 3.56536 3.58164 3.59633 3.61911 3.65215 3.67980 3.69644 3.71082 3.74498 3.76255 3.76738 3.77408 3.77916 3.79039 3.79850 3.80650 3.81419 3.81950 3.82964 3.84029 3.84512 3.85641 3.86878 3.86964 3.87996 3.90154 3.90667 3.97314 3.99019 4.02533 4.03455 4.04068 4.05018 4.11367 4.11633 4.13058 4.13783 4.17465 4.18934 4.27387 4.30475 4.31430 4.34700 4.38576 4.42585 4.45302 4.58507 4.77196 4.85518 4.86705 4.88993 4.90424 5.03495 5.07144 5.18230 5.31189 5.43395 5.82352 6.37139 6.37509 6.38360 6.39622 6.45086 6.52037 6.57180 6.69744 6.82766 9.78526 23.57662 23.63786 23.72691 23.85785 23.86798 23.91153 23.91847 23.92629 23.92716 23.93023 23.93952 23.98646 23.99310 24.00752 24.02227 24.07436 24.09475 24.10703 24.17106 25.85147 26.15667 26.64447 35.51644 35.57645 35.59101 50.05903 66.76795 66.81129 66.83116 215.77893 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 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.376436 -0.108770 -0.123228 -0.132113 -0.318745 0.385065 0.089063 -0.082606 -0.259721 -0.334463 -0.520728 -0.837031 -0.740653 0.503739 0.645569 1.972000 0.299304 -0.554743 -1.036510 -0.531412 -0.641681 0.569472 -0.719811 -0.592884 -0.789374 -0.030383 -0.269427 0.228158 0.206767 0.187459 0.187637 0.192110 0.214240 0.186334 0.141947 0.168031 0.162507 0.155748 0.157262 0.134174 0.154276 0.153634 0.149789 0.174990 0.233252 0.187945 0.205584 0.201794 -0.00000 -0.1349 -4.3436 6.6667 7.9580 -180.5076 -164.6536 -156.0811 20.7691 -18.7519 5.4772 -13.4268 2.4272 10.9997 20.7691 -18.7519 5.4772 -158.3318 -19.3237 56.0716 -9.2447 -5.1844 77.2240 -37.2709 -28.5137 21.1011 14.8198 -10395.6025 -2883.1757 -1789.3891 287.9116 110.8207 -23.5001 -30.2273 -196.4638 -60.4939 -2213.7784 -1826.6725 -784.3612 34.2079 -32.1213 72.0695 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ24 APULGAR 2022-01-14T00:00:00.000 0 Wavefunction isoflucypram CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.2902418 RMSD=1.081e-09 Dipole=-0.0470265,-0.9296848,2.9893318 Quadrupole=-9.7916152,3.9014109,5.8902043,11.4300989,-17.3564491,5.4304265 PG=C01 [X(C19H21Cl1F3N3O1)] 0 5.6619309683 -1.8048567816 0.4413165462 0 -1.0148036332 0.0694338115 2.3414302006 0 -3.8655094854 -0.836106147 -2.1629753961 0 -4.402245852 1.2835133553 -1.8658893226 0 -1.3392827829 1.0125114345 -1.7839390407 0 -0.0353872133 -0.5519349321 -0.7532107339 0 -3.3160307387 -0.0017774904 2.1207464581 0 -4.2660483364 -0.0065974018 1.1606942724 0 0.13786612 -1.6151176409 0.2148669564 0 -0.8935846394 -2.7026643276 0.349436282 0 0.4363228119 -3.0053186948 -0.2895898669 0 1.1228405272 -0.2785375885 -1.6270394698 0 -1.1568014171 0.2134302703 -0.8583059358 0 2.3459332058 0.1283079335 -0.8242346748 0 2.4988065883 1.4168364173 -0.2743649066 0 -2.1997221365 0.0826156542 0.1915875869 0 1.4716539511 2.5236576934 -0.472264383 0 3.3259107868 -0.8468570837 -0.6019730658 0 -3.6064552874 0.0593262752 0.0077071364 0 3.6377653056 1.6710399321 0.5014911374 0 -2.0905329488 0.0464213936 1.5675243888 0 4.4410562328 -0.551869832 0.1679417461 0 0.6955691824 2.7905069263 0.8291510699 0 2.1064107765 3.8170768355 -1.0096439304 0 4.6115741768 0.7046856588 0.7341631782 0 -4.4060252339 0.046937216 -1.2485547333 0 -3.6684020019 -0.0016435046 3.5344191881 0 0.6588342778 -1.3139061967 1.1162719483 0 -1.7555736166 -2.6546883622 -0.3040639318 0 -1.0984271954 -3.0675210211 1.3491844812 0 1.169886234 -3.5833874667 0.2595892736 0 0.4402461738 -3.1566830088 -1.3624219158 0 0.8318379503 0.4901952147 -2.3373449847 0 1.3458423235 -1.1825425517 -2.1954614053 0 0.746859937 2.1960357548 -1.2165189232 0 3.2061686458 -1.8359134956 -1.0270398122 0 3.7750801986 2.6518216491 0.9423215842 0 1.3616544303 3.1642740121 1.6136352481 0 -0.0847741708 3.538935375 0.6604734157 0 0.2177996063 1.8807585576 1.198838494 0 2.6593027546 3.6315072766 -1.9353108669 0 1.3263369735 4.5541872373 -1.2234393291 0 2.7955247157 4.2649355813 -0.2875879105 0 5.4815656079 0.9276893224 1.339319116 0 -5.4443623126 -0.2333336014 -1.0696418494 0 -2.7613808459 -0.1375304213 4.1205446118 0 -4.1368916929 0.9480883222 3.7959043051 0 -4.3570227124 -0.8239406441 3.7275448082 Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H21ClF3N3O)] 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 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6619,-1.8049,.4413;-1.0148,.0694,2.3414;-3.8655,-.8361,-2.163;-4.4022,1.2835,-1.8659;-1.3393,1.0125,-1.7839;-.0354,-.5519,-.7532;-3.316,-.0018,2.1207;-4.266,-.0066,1.1607;.1379,-1.6151,.2149;-.8936,-2.7027,.3494;.4363,-3.0053,-.2896;1.1228,-.2785,-1.627;-1.1568,.2134,-.8583;2.3459,.1283,-.8242;2.4988,1.4168,-.2744;-2.1997,.0826,.1916;1.4717,2.5237,-.4723;3.3259,-.8469,-.602;-3.6065,.0593,.0077;3.6378,1.671,.5015;-2.0905,.0464,1.5675;4.4411,-.5519,.1679;.6956,2.7905,.8292;2.1064,3.8171,-1.0096;4.6116,.7047,.7342;-4.406,.0469,-1.2486;-3.6684,-.0016,3.5344;.6588,-1.3139,1.1163;-1.7556,-2.6547,-.3041;-1.0984,-3.0675,1.3492;1.1699,-3.5834,.2596;.4402,-3.1567,-1.3624;.8318,.4902,-2.3373;1.3458,-1.1825,-2.1955;.7469,2.196,-1.2165;3.2062,-1.8359,-1.027;3.7751,2.6518,.9423;1.3617,3.1643,1.6136;-.0848,3.5389,.6605;.2178,1.8808,1.1988;2.6593,3.6315,-1.9353;1.3263,4.5542,-1.2234;2.7955,4.2649,-.2876;5.4816,.9277,1.3393;-5.4444,-.2333,-1.0696;-2.7614,-.1375,4.1205;-4.1369,.9481,3.7959;-4.357,-.8239,3.7275; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/octano #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 isoflucypram CONF14 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 47 48 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 755 A 728 A 728 1157 755 104 104 2803.0172960770 48 48 48 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 -0.0599394106 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.190423 0.000000 9.924361 5.407051 0.000000 10.777239 5.536271 2.206611 0.000000 7.868057 4.244214 3.153233 3.076020 0.000000 5.954506 3.304869 4.091213 4.865838 2.282551 0.000000 9.309961 2.312881 4.398671 4.327251 4.492536 4.396012 0.000000 10.115138 3.459843 3.448956 3.292893 4.274974 4.675352 1.350651 0.000000 5.531959 2.947649 4.721018 5.774446 3.616853 1.448292 4.262000 4.782927 0.000000 6.617347 3.415737 4.316085 5.753954 4.307258 2.564755 4.037397 4.393225 1.504911 0.000000 5.411313 4.299086 5.169218 6.655114 4.639915 2.540974 5.376908 5.762634 1.508712 1.506190 0.000000 5.216425 4.520991 5.047945 5.746619 2.784506 1.476419 5.816019 6.073346 2.479766 3.721400 3.113746 0.000000 7.228943 3.206121 3.184460 3.562753 1.236376 1.361763 3.685558 3.713784 2.484241 3.167259 3.636183 2.455555 0.000000 4.041607 4.617299 6.426845 6.925133 3.909433 2.477592 6.383390 6.904813 2.999137 4.459415 3.708379 1.518544 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11.318234 5.598935 2.012831 2.005204 4.349026 5.427582 3.842134 2.532633 5.892416 5.368515 6.547888 6.590970 4.315952 7.802545 8.151654 3.495456 7.469213 8.804136 2.150403 9.411702 4.275638 9.967677 7.102660 8.568757 10.259408 1.090278 4.940151 6.572280 4.478418 5.724552 7.532463 6.577257 6.443699 6.948046 6.652416 8.797827 9.867636 8.066324 6.778532 6.455654 9.019743 8.293755 9.420285 11.248421 0.000000 9.341781 2.501722 6.417923 6.367825 6.181253 5.599666 2.079725 3.322933 5.083622 4.928472 6.156200 6.938428 5.242786 7.113801 7.028574 3.975000 6.789286 7.736953 4.203372 7.570835 2.646089 8.226168 5.599748 8.102663 8.157044 5.618373 1.088437 4.701849 5.188920 4.362419 6.498905 7.030549 7.416846 7.606133 6.799819 8.061872 7.785044 5.846873 5.714256 4.635232 8.958953 8.202427 8.348206 8.764478 5.843424 0.000000 10.716758 3.554569 6.226174 5.677925 6.242229 6.306097 2.093373 2.805787 6.137378 5.977054 7.296231 7.653608 5.575153 8.002796 7.798673 4.182436 7.221874 8.846275 3.927047 8.474734 3.156939 9.433620 5.962282 8.384701 9.271955 5.131381 1.090801 5.941047 5.954865 5.598555 7.823151 8.025439 7.906623 8.396215 7.108642 9.215855 8.581663 6.317261 5.741348 5.155382 9.286325 8.248917 8.702573 9.927233 5.174821 1.782131 0.000000 10.589661 3.726910 5.911003 5.977450 6.546431 6.231187 2.083607 2.695375 5.759244 5.190050 6.623590 7.681012 5.687493 8.158130 8.248561 4.240140 7.925799 8.818884 3.896242 8.974909 3.249645 9.494787 6.855188 9.260452 9.577722 5.051970 1.089802 5.676058 5.135469 4.616134 7.084348 7.373143 8.089136 8.230022 7.720987 8.990663 9.271973 7.285447 6.833280 5.885470 10.057225 9.259432 9.652818 10.274709 4.954203 1.780921 1.786958 0.000000 C19H21ClF3N3O 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 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6609,-1.8088,-.041;-1.0732,-.6511,2.1979;-3.862,-.3512,-2.4248;-4.449,1.5968,-1.5706;-1.3816,1.3727,-1.52;-.0521,-.3878,-.9343;-3.3702,-.7038,1.932;-4.3111,-.4654,.9929;.1363,-1.6708,-.2893;-.8716,-2.7736,-.4708;.4706,-2.8652,-1.1482;1.1075,.1353,-1.6835;-1.1895,.3555,-.8439;2.3138,.3317,-.7823;2.4326,1.4247,.0994;-2.2387,-.0761,.1153;1.3826,2.5236,.1947;3.3135,-.6481,-.8191;-3.6428,-.0755,-.0889;3.5585,1.48,.932;-2.1411,-.4833,1.431;4.4147,-.5524,.0185;.589,2.4112,1.508;1.9929,3.9264,.0387;4.5517,.5057,.9075;-4.4305,.2391,-1.3129;-3.7352,-1.0952,3.2871;.6422,-1.6163,.6677;-1.7285,-2.5661,-1.0993;-1.0772,-3.4006,.3889;1.212,-3.5567,-.7661;.4876,-2.7188,-2.2216;.8057,1.0626,-2.1623;1.3559,-.5754,-2.473;.6721,2.397,-.6213;3.2199,-1.4862,-1.4988;3.6697,2.3062,1.6248;1.2393,2.5701,2.3743;-.2065,3.1621,1.5376;.1285,1.4262,1.6092;2.5582,4.0104,-.8942;1.1983,4.6787,.0219;2.6652,4.174,.8655;5.4109,.5722,1.5634;-5.4638,-.0992,-1.2323;-2.8307,-1.368,3.8276;-4.2274,-.2617,3.79;-4.4069,-1.9521,3.2391; 0.2913142 0.1041942 0.0991543 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= 728 RedAO= T EigKep= 1.10D-06 NBF= 728 NBsUse= 725 1.00D-06 EigRej= 5.43D-07 NBFU= 725 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= 745 742 742 742 745 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.29024181730 -1736.29024181748 -0.000000000179 -1736.29024182 2 1.730123366127e+03 -9.684703160056e+03 3.415332622657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245566361 LenY= 4244995581 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9582 250.06 0.0298 0.000 101 106 -0.16964 101 107 0.12608 102 106 -0.10327 102 107 0.11049 104 105 0.56923 104 106 -0.22662 104 107 -0.13156 -1736.10803287 2 Singlet-A 5.1005 243.08 0.0319 0.000 99 105 0.20589 99 108 -0.10037 100 105 0.16868 102 105 0.53494 102 108 -0.19177 104 106 0.12377 104 107 0.10073 104 108 -0.11681 3 Singlet-A 5.3069 233.63 0.0666 0.000 101 105 0.11479 102 105 -0.10452 103 105 0.39545 103 107 -0.12233 104 105 0.33111 104 106 0.34384 104 107 0.11533 104 108 -0.16501 4 Singlet-A 5.4367 228.05 0.0223 0.000 101 105 -0.10393 103 105 0.50738 104 105 -0.18551 104 106 -0.11804 104 107 -0.29974 104 108 0.20818 5 Singlet-A 5.5565 223.13 0.1788 0.000 101 105 -0.24494 101 106 0.13442 102 105 -0.11123 102 106 0.13934 103 105 0.16847 104 106 -0.35263 104 107 0.45973 6 Singlet-A 5.6441 219.67 0.0519 0.000 101 105 -0.13896 101 106 -0.13745 103 106 0.25159 103 107 0.27979 104 106 0.23420 104 107 0.18904 104 108 0.42983 7 Singlet-A 5.6888 217.94 0.0435 0.000 101 105 0.36054 102 107 -0.13275 103 106 -0.37276 103 107 0.38396 104 108 0.11415 8 Singlet-A 5.7173 216.86 0.1568 0.000 99 105 0.10606 100 105 0.16837 101 105 0.31146 101 107 0.10526 102 106 -0.16091 102 108 -0.13625 103 106 0.47461 103 107 0.10719 104 106 -0.16547 9 Singlet-A 5.7576 215.34 0.0111 0.000 100 105 -0.19359 101 105 -0.13326 101 107 -0.15555 102 105 0.10398 102 108 0.12693 103 105 0.10750 103 107 0.40174 104 107 -0.18771 104 108 -0.34771 104 110 0.11138 10 Singlet-A 5.8386 212.35 0.0389 0.000 100 105 0.23482 101 105 -0.20047 101 108 0.11143 102 105 -0.15992 102 106 -0.12255 102 107 -0.24513 102 108 -0.16592 103 107 0.10461 103 108 0.25599 104 110 0.33730 104 111 -0.14520 PT77605.600S 2022-01-14T14:05:48.000 -101.55632 -24.73606 -24.69603 -24.69215 -19.10001 -14.42048 -14.36031 -14.35780 -10.34636 -10.31676 -10.29366 -10.23679 -10.22943 -10.21663 -10.21554 -10.20766 -10.20425 -10.19178 -10.18652 -10.18517 -10.18451 -10.17915 -10.17713 -10.17530 -10.17296 -10.15191 -10.15162 -9.47090 -7.23528 -7.22584 -7.22554 -1.28210 -1.25939 -1.20272 -1.08677 -1.05173 -0.95525 -0.89498 -0.87998 -0.85557 -0.84587 -0.82445 -0.79463 -0.77833 -0.75883 -0.73076 -0.71849 -0.69427 -0.67914 -0.65338 -0.64093 -0.62841 -0.62405 -0.61032 -0.60366 -0.58967 -0.56965 -0.55799 -0.55563 -0.54332 -0.54156 -0.53108 -0.51124 -0.50733 -0.50065 -0.49284 -0.49174 -0.47618 -0.47437 -0.45984 -0.45639 -0.44430 -0.44003 -0.43689 -0.43404 -0.43029 -0.42556 -0.42053 -0.41733 -0.41416 -0.41336 -0.40589 -0.39774 -0.39449 -0.39011 -0.38188 -0.37897 -0.37196 -0.36623 -0.36367 -0.34383 -0.32946 -0.32756 -0.32628 -0.32469 -0.32052 -0.31890 -0.31080 -0.28899 -0.27926 -0.26521 -0.26231 -0.25701 -0.24336 -0.03408 -0.02276 -0.02132 -0.01539 0.00068 0.00768 0.00841 0.01431 0.01679 0.02564 0.03033 0.03060 0.03374 0.03633 0.04318 0.04665 0.04806 0.05179 0.05784 0.05858 0.06159 0.06435 0.06909 0.07017 0.07478 0.07640 0.07860 0.08030 0.08398 0.08569 0.09081 0.09338 0.09899 0.10278 0.10408 0.10530 0.10765 0.10975 0.11532 0.11759 0.12203 0.12297 0.12657 0.12898 0.13118 0.13645 0.13733 0.14116 0.14718 0.14951 0.15195 0.15207 0.15454 0.15856 0.15964 0.16210 0.16582 0.16685 0.17007 0.17200 0.17542 0.17903 0.18146 0.18354 0.18444 0.18729 0.18953 0.19025 0.19256 0.19934 0.20069 0.20178 0.20393 0.20739 0.20860 0.21066 0.21420 0.21793 0.22032 0.22206 0.22450 0.22782 0.22856 0.23278 0.23588 0.23933 0.24240 0.24517 0.24590 0.24873 0.25066 0.25158 0.25247 0.25711 0.26098 0.26433 0.26571 0.26735 0.27072 0.27112 0.27311 0.27646 0.27930 0.28432 0.28532 0.28710 0.28957 0.29118 0.29433 0.29851 0.30103 0.30389 0.30727 0.31082 0.31221 0.31497 0.31579 0.32198 0.32408 0.32982 0.33122 0.33579 0.33870 0.33954 0.34354 0.34790 0.34835 0.35702 0.36145 0.36329 0.36678 0.37001 0.37091 0.37390 0.38258 0.38566 0.39224 0.39803 0.40018 0.40604 0.40687 0.41287 0.41423 0.42485 0.42597 0.42968 0.43446 0.44200 0.44600 0.44837 0.45155 0.45904 0.46226 0.46465 0.46812 0.47581 0.47855 0.48600 0.48806 0.50055 0.50429 0.50925 0.51388 0.51573 0.52068 0.53446 0.53561 0.54124 0.54553 0.55042 0.55873 0.56393 0.57004 0.57453 0.57841 0.58542 0.58660 0.58926 0.60150 0.60437 0.60502 0.60958 0.61277 0.62301 0.62757 0.62977 0.63513 0.64045 0.64716 0.64845 0.65559 0.66612 0.66813 0.67165 0.67648 0.68158 0.68226 0.69509 0.69525 0.69914 0.70020 0.70376 0.70884 0.71130 0.71760 0.71817 0.72187 0.72577 0.72910 0.73463 0.73946 0.74196 0.74606 0.75090 0.75365 0.75548 0.76537 0.76933 0.77158 0.77610 0.78004 0.79352 0.79576 0.79872 0.80156 0.80669 0.83156 0.83408 0.83471 0.84106 0.84591 0.84790 0.85863 0.86098 0.87197 0.87734 0.88422 0.88943 0.89154 0.89563 0.90238 0.90459 0.91310 0.91834 0.93135 0.93280 0.93802 0.94422 0.95340 0.96361 0.97161 0.97710 0.98520 0.98957 1.00207 1.00754 1.01028 1.02513 1.03345 1.03976 1.04350 1.06321 1.06650 1.07397 1.08329 1.09006 1.09904 1.10385 1.11127 1.11709 1.12803 1.13675 1.14648 1.15964 1.16804 1.17684 1.18846 1.19426 1.20629 1.21115 1.23084 1.23907 1.24421 1.24627 1.25239 1.26550 1.27699 1.29526 1.30955 1.31400 1.31920 1.32433 1.33599 1.33924 1.34545 1.35592 1.36441 1.36639 1.38694 1.39816 1.41710 1.42622 1.42836 1.43706 1.44756 1.45210 1.45753 1.46090 1.47772 1.48012 1.48955 1.49566 1.50160 1.50943 1.51354 1.51553 1.53141 1.53448 1.53878 1.54336 1.54706 1.54993 1.55072 1.55943 1.56330 1.56667 1.57494 1.58230 1.58547 1.59411 1.59633 1.59823 1.61125 1.61555 1.62439 1.62837 1.63547 1.64238 1.64876 1.65062 1.65640 1.66603 1.67163 1.67354 1.68066 1.68970 1.69569 1.69910 1.70188 1.71767 1.72359 1.73094 1.73758 1.74919 1.75975 1.76734 1.77406 1.77883 1.78539 1.78966 1.79951 1.80443 1.81679 1.82024 1.82226 1.83261 1.84705 1.85275 1.86431 1.86936 1.87767 1.88281 1.89393 1.90698 1.91008 1.91521 1.92481 1.92678 1.93458 1.94454 1.95052 1.96306 1.97233 1.97494 1.97892 1.99486 1.99861 2.01080 2.02301 2.03203 2.03657 2.04954 2.05238 2.06664 2.06845 2.07305 2.07761 2.08794 2.09321 2.10946 2.12145 2.12703 2.13820 2.14732 2.16342 2.17124 2.18379 2.19951 2.20267 2.21042 2.22290 2.22903 2.23221 2.24337 2.24866 2.26257 2.27425 2.28667 2.29238 2.31424 2.31734 2.33305 2.35432 2.36449 2.37492 2.38790 2.39909 2.40531 2.41582 2.43019 2.44626 2.44747 2.46615 2.47038 2.47891 2.48996 2.50349 2.51424 2.52111 2.52242 2.53607 2.54396 2.54974 2.55984 2.56334 2.57018 2.57915 2.58308 2.59195 2.60464 2.60628 2.63055 2.63956 2.64215 2.66606 2.67041 2.67553 2.68126 2.69612 2.70273 2.70856 2.71291 2.71906 2.72408 2.73367 2.74473 2.75135 2.76035 2.77347 2.77556 2.78210 2.78831 2.80652 2.81283 2.83254 2.83469 2.85023 2.85663 2.86510 2.87683 2.88683 2.89631 2.91067 2.92094 2.92694 2.93287 2.94267 2.94649 2.95608 2.96585 2.97634 2.97697 2.99025 2.99964 3.00987 3.01591 3.02597 3.03507 3.04330 3.06685 3.07372 3.08424 3.10591 3.11421 3.14081 3.15077 3.17737 3.18232 3.20231 3.21639 3.24966 3.25633 3.33080 3.35783 3.36279 3.38776 3.39560 3.41971 3.43291 3.45009 3.48043 3.50475 3.54016 3.56536 3.58164 3.59633 3.61911 3.65215 3.67980 3.69644 3.71082 3.74498 3.76255 3.76738 3.77408 3.77916 3.79039 3.79850 3.80650 3.81419 3.81950 3.82964 3.84029 3.84512 3.85641 3.86878 3.86964 3.87996 3.90154 3.90667 3.97314 3.99019 4.02533 4.03455 4.04068 4.05018 4.11367 4.11633 4.13058 4.13783 4.17465 4.18934 4.27387 4.30475 4.31430 4.34700 4.38576 4.42585 4.45302 4.58507 4.77196 4.85518 4.86705 4.88993 4.90424 5.03495 5.07144 5.18230 5.31189 5.43395 5.82352 6.37139 6.37509 6.38360 6.39622 6.45086 6.52037 6.57180 6.69744 6.82766 9.78526 23.57662 23.63786 23.72691 23.85785 23.86798 23.91153 23.91847 23.92629 23.92716 23.93023 23.93952 23.98646 23.99310 24.00752 24.02227 24.07436 24.09475 24.10703 24.17106 25.85147 26.15667 26.64447 35.51644 35.57645 35.59101 50.05903 66.76795 66.81129 66.83116 215.77893 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 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.376436 -0.108770 -0.123228 -0.132113 -0.318745 0.385065 0.089063 -0.082606 -0.259721 -0.334463 -0.520728 -0.837031 -0.740653 0.503739 0.645569 1.972000 0.299304 -0.554743 -1.036510 -0.531412 -0.641682 0.569472 -0.719811 -0.592884 -0.789374 -0.030383 -0.269427 0.228158 0.206767 0.187459 0.187637 0.192110 0.214240 0.186334 0.141947 0.168031 0.162507 0.155748 0.157262 0.134174 0.154276 0.153634 0.149789 0.174990 0.233252 0.187945 0.205584 0.201794 -0.00000 -0.1349 -4.3436 6.6667 7.9580 -180.5076 -164.6536 -156.0811 20.7691 -18.7519 5.4772 -13.4268 2.4272 10.9997 20.7691 -18.7519 5.4772 -158.3318 -19.3237 56.0716 -9.2447 -5.1844 77.2240 -37.2709 -28.5137 21.1011 14.8198 -10395.6025 -2883.1757 -1789.3891 287.9116 110.8207 -23.5001 -30.2273 -196.4638 -60.4939 -2213.7784 -1826.6725 -784.3612 34.2079 -32.1213 72.0695 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ24 APULGAR 2022-01-14T00:00:00.000 0 Electronic spectrum isoflucypram CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.2902418 RMSD=1.103e-09 PG=C01 [X(C19H21Cl1F3N3O1)] 0 5.6619309683 -1.8048567816 0.4413165462 0 -1.0148036332 0.0694338115 2.3414302006 0 -3.8655094854 -0.836106147 -2.1629753961 0 -4.402245852 1.2835133553 -1.8658893226 0 -1.3392827829 1.0125114345 -1.7839390407 0 -0.0353872133 -0.5519349321 -0.7532107339 0 -3.3160307387 -0.0017774904 2.1207464581 0 -4.2660483364 -0.0065974018 1.1606942724 0 0.13786612 -1.6151176409 0.2148669564 0 -0.8935846394 -2.7026643276 0.349436282 0 0.4363228119 -3.0053186948 -0.2895898669 0 1.1228405272 -0.2785375885 -1.6270394698 0 -1.1568014171 0.2134302703 -0.8583059358 0 2.3459332058 0.1283079335 -0.8242346748 0 2.4988065883 1.4168364173 -0.2743649066 0 -2.1997221365 0.0826156542 0.1915875869 0 1.4716539511 2.5236576934 -0.472264383 0 3.3259107868 -0.8468570837 -0.6019730658 0 -3.6064552874 0.0593262752 0.0077071364 0 3.6377653056 1.6710399321 0.5014911374 0 -2.0905329488 0.0464213936 1.5675243888 0 4.4410562328 -0.551869832 0.1679417461 0 0.6955691824 2.7905069263 0.8291510699 0 2.1064107765 3.8170768355 -1.0096439304 0 4.6115741768 0.7046856588 0.7341631782 0 -4.4060252339 0.046937216 -1.2485547333 0 -3.6684020019 -0.0016435046 3.5344191881 0 0.6588342778 -1.3139061967 1.1162719483 0 -1.7555736166 -2.6546883622 -0.3040639318 0 -1.0984271954 -3.0675210211 1.3491844812 0 1.169886234 -3.5833874667 0.2595892736 0 0.4402461738 -3.1566830088 -1.3624219158 0 0.8318379503 0.4901952147 -2.3373449847 0 1.3458423235 -1.1825425517 -2.1954614053 0 0.746859937 2.1960357548 -1.2165189232 0 3.2061686458 -1.8359134956 -1.0270398122 0 3.7750801986 2.6518216491 0.9423215842 0 1.3616544303 3.1642740121 1.6136352481 0 -0.0847741708 3.538935375 0.6604734157 0 0.2177996063 1.8807585576 1.198838494 0 2.6593027546 3.6315072766 -1.9353108669 0 1.3263369735 4.5541872373 -1.2234393291 0 2.7955247157 4.2649355813 -0.2875879105 0 5.4815656079 0.9276893224 1.339319116 0 -5.4443623126 -0.2333336014 -1.0696418494 0 -2.7613808459 -0.1375304213 4.1205446118 0 -4.1368916929 0.9480883222 3.7959043051 0 -4.3570227124 -0.8239406441 3.7275448082 Gaussian 16 14-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H21ClF3N3O)] 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 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6619,-1.8049,.4413;-1.0148,.0694,2.3414;-3.8655,-.8361,-2.163;-4.4022,1.2835,-1.8659;-1.3393,1.0125,-1.7839;-.0354,-.5519,-.7532;-3.316,-.0018,2.1207;-4.266,-.0066,1.1607;.1379,-1.6151,.2149;-.8936,-2.7027,.3494;.4363,-3.0053,-.2896;1.1228,-.2785,-1.627;-1.1568,.2134,-.8583;2.3459,.1283,-.8242;2.4988,1.4168,-.2744;-2.1997,.0826,.1916;1.4717,2.5237,-.4723;3.3259,-.8469,-.602;-3.6065,.0593,.0077;3.6378,1.671,.5015;-2.0905,.0464,1.5675;4.4411,-.5519,.1679;.6956,2.7905,.8292;2.1064,3.8171,-1.0096;4.6116,.7047,.7342;-4.406,.0469,-1.2486;-3.6684,-.0016,3.5344;.6588,-1.3139,1.1163;-1.7556,-2.6547,-.3041;-1.0984,-3.0675,1.3492;1.1699,-3.5834,.2596;.4402,-3.1567,-1.3624;.8318,.4902,-2.3373;1.3458,-1.1825,-2.1955;.7469,2.196,-1.2165;3.2062,-1.8359,-1.027;3.7751,2.6518,.9423;1.3617,3.1643,1.6136;-.0848,3.5389,.6605;.2178,1.8808,1.1988;2.6593,3.6315,-1.9353;1.3263,4.5542,-1.2234;2.7955,4.2649,-.2876;5.4816,.9277,1.3393;-5.4444,-.2333,-1.0696;-2.7614,-.1375,4.1205;-4.1369,.9481,3.7959;-4.357,-.8239,3.7275; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/octano #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 isoflucypram CONF14 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 47 48 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1412 A 1250 A 1250 1814 1412 104 104 2803.0172960770 48 48 48 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 -0.0599394106 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.190423 0.000000 9.924361 5.407051 0.000000 10.777239 5.536271 2.206611 0.000000 7.868057 4.244214 3.153233 3.076020 0.000000 5.954506 3.304869 4.091213 4.865838 2.282551 0.000000 9.309961 2.312881 4.398671 4.327251 4.492536 4.396012 0.000000 10.115138 3.459843 3.448956 3.292893 4.274974 4.675352 1.350651 0.000000 5.531959 2.947649 4.721018 5.774446 3.616853 1.448292 4.262000 4.782927 0.000000 6.617347 3.415737 4.316085 5.753954 4.307258 2.564755 4.037397 4.393225 1.504911 0.000000 5.411313 4.299086 5.169218 6.655114 4.639915 2.540974 5.376908 5.762634 1.508712 1.506190 0.000000 5.216425 4.520991 5.047945 5.746619 2.784506 1.476419 5.816019 6.073346 2.479766 3.721400 3.113746 0.000000 7.228943 3.206121 3.184460 3.562753 1.236376 1.361763 3.685558 3.713784 2.484241 3.167259 3.636183 2.455555 0.000000 4.041607 4.617299 6.426845 6.925133 3.909433 2.477592 6.383390 6.904813 2.999137 4.459415 3.708379 1.518544 3.503934 0.000000 4.571309 4.582940 7.010501 7.083449 4.144059 3.244610 6.446810 7.060370 3.873775 5.372870 4.879501 2.568522 3.892640 1.409267 0.000000 8.088913 2.454797 3.027022 3.244453 2.346863 2.445331 2.230453 2.284038 2.889145 3.080373 4.088472 3.804899 1.485622 4.658000 4.906468 0.000000 6.093364 4.485818 6.529306 6.163023 3.450423 3.436477 6.001954 6.479967 4.402340 5.795169 5.628042 3.050815 3.520647 2.574092 1.522912 4.458519 0.000000 2.731887 5.324004 7.358897 8.115440 5.159295 3.377599 7.227915 7.839061 3.379509 4.706734 3.620257 2.495449 4.613526 1.400251 2.432229 5.659176 3.849086 0.000000 9.463941 3.487553 2.362366 2.375348 3.042800 3.702049 2.133780 1.329958 4.106899 3.886520 5.081780 5.015255 2.602793 6.010642 6.260720 1.418891 5.664847 7.017876 0.000000 4.022776 5.253277 8.347712 8.390259 5.516145 4.473024 7.333184 8.106743 4.809395 6.299646 5.722183 3.828360 5.192451 2.409648 1.401356 6.057672 2.523330 2.766711 7.437753 0.000000 8.049613 1.325388 4.224456 4.320040 3.567915 3.157129 1.345445 2.213863 3.091303 3.236340 4.375727 4.542753 2.604688 5.040779 5.131533 1.380737 4.794436 5.902756 2.175136 6.048902 0.000000 1.770662 5.905631 8.632091 9.257921 6.298369 4.570237 8.018008 8.780464 4.432848 5.754759 4.718754 3.782489 5.742376 2.415905 2.800674 6.671062 4.322740 1.386844 8.072278 2.387019 6.706597 0.000000 6.777354 3.551986 6.550464 5.960033 3.759007 3.769626 5.055493 5.705380 4.483069 5.738507 5.908501 3.954044 3.594456 3.541848 2.521187 4.015205 1.538570 4.711394 5.161544 3.164978 3.979644 5.063334 0.000000 6.808315 5.917475 7.658075 7.036669 4.509759 4.872507 7.333885 7.742034 5.906211 7.304389 7.060648 4.257070 4.863921 3.701184 2.540820 5.825113 1.537734 4.837939 6.913214 3.038758 6.202739 5.091657 2.534854 0.000000 2.736204 5.885829 9.090016 9.399163 6.469026 5.038415 8.078900 8.916279 5.066085 6.485740 5.678462 4.325884 6.004286 2.809616 2.447054 6.861131 3.824033 2.417742 8.275279 1.391503 6.785723 1.388746 4.437879 4.359322 0.000000 10.375382 4.938510 1.381336 1.382113 3.259429 4.439199 3.541561 2.413906 5.054798 4.738262 5.803810 5.551355 3.276808 6.765768 7.106502 2.634968 6.425254 7.810235 1.489181 8.390646 3.645793 8.979748 6.153885 7.528802 9.256398 0.000000 9.993697 2.910302 5.761552 5.599418 5.893916 5.646715 1.456927 2.447810 5.301924 5.013905 6.363480 7.047931 5.064625 7.428794 7.386026 3.652211 6.989337 8.169733 3.527783 8.085580 2.522034 8.797683 5.844555 8.281280 8.769170 4.839761 0.000000 5.072236 2.493132 5.608159 6.422959 4.220890 2.134832 4.304672 5.095635 1.083821 2.219615 2.210619 2.968678 3.086786 2.948194 3.574398 3.313104 4.232141 3.206836 4.615992 4.261677 3.100506 3.973063 4.114608 5.739511 4.454758 5.753008 5.127811 0.000000 7.503145 3.868879 3.348824 4.995358 3.976391 2.753606 3.918248 3.931970 2.221511 1.082769 2.219811 3.960003 2.981915 4.983774 5.888798 2.817050 6.103979 5.401712 3.299824 6.960528 3.303186 6.560705 6.078028 7.569446 7.273505 3.900735 5.042967 3.105546 0.000000 6.936929 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8.474734 3.156939 9.433620 5.962282 8.384701 9.271955 5.131381 1.090801 5.941047 5.954865 5.598555 7.823151 8.025439 7.906623 8.396215 7.108642 9.215855 8.581663 6.317261 5.741348 5.155382 9.286325 8.248917 8.702573 9.927233 5.174821 1.782131 0.000000 10.589661 3.726910 5.911003 5.977450 6.546431 6.231187 2.083607 2.695375 5.759244 5.190050 6.623590 7.681012 5.687493 8.158130 8.248561 4.240140 7.925799 8.818884 3.896242 8.974909 3.249645 9.494787 6.855188 9.260452 9.577722 5.051970 1.089802 5.676058 5.135469 4.616134 7.084348 7.373143 8.089136 8.230022 7.720987 8.990663 9.271973 7.285447 6.833280 5.885470 10.057225 9.259432 9.652818 10.274709 4.954203 1.780921 1.786958 0.000000 C19H21ClF3N3O 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 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6609,-1.8088,-.041;-1.0732,-.6511,2.1979;-3.862,-.3512,-2.4248;-4.449,1.5968,-1.5706;-1.3816,1.3727,-1.52;-.0521,-.3878,-.9343;-3.3702,-.7038,1.932;-4.3111,-.4654,.9929;.1363,-1.6708,-.2893;-.8716,-2.7736,-.4708;.4706,-2.8652,-1.1482;1.1075,.1353,-1.6835;-1.1895,.3555,-.8439;2.3138,.3317,-.7823;2.4326,1.4247,.0994;-2.2387,-.0761,.1153;1.3826,2.5236,.1947;3.3135,-.6481,-.8191;-3.6428,-.0755,-.0889;3.5585,1.48,.932;-2.1411,-.4833,1.431;4.4147,-.5524,.0185;.589,2.4112,1.508;1.9929,3.9264,.0387;4.5517,.5057,.9075;-4.4305,.2391,-1.3129;-3.7352,-1.0952,3.2871;.6422,-1.6163,.6677;-1.7285,-2.5661,-1.0993;-1.0772,-3.4006,.3889;1.212,-3.5567,-.7661;.4876,-2.7188,-2.2216;.8057,1.0626,-2.1623;1.3559,-.5754,-2.473;.6721,2.397,-.6213;3.2199,-1.4862,-1.4988;3.6697,2.3062,1.6248;1.2393,2.5701,2.3743;-.2065,3.1621,1.5376;.1285,1.4262,1.6092;2.5582,4.0104,-.8942;1.1983,4.6787,.0219;2.6652,4.174,.8655;5.4109,.5722,1.5634;-5.4638,-.0992,-1.2323;-2.8307,-1.368,3.8276;-4.2274,-.2617,3.79;-4.4069,-1.9521,3.2391; 0.2913142 0.1041942 0.0991543 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= 1250 RedAO= T EigKep= 1.18D-06 NBF= 1250 NBsUse= 1243 1.00D-06 EigRej= 9.79D-07 NBFU= 1243 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= 1372 1369 1369 1369 1372 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.29580736066 -1736.37784153966 -0.082034179003 -1736.37783112266 0.000010417003 -1736.37831968769 -0.000488565032 -1736.37837916376 -0.000059476071 -1736.37838413287 -0.000004969102 -1736.37838519087 -0.000001058006 -1736.37838522907 -0.000000038203 -1736.37838524464 -0.000000015565 -1736.37838524492 -0.000000000276 -1736.37838524485 0.000000000071 -1736.37838524 11 1.729725572372e+03 -9.684837234495e+03 3.415776347425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242698589 LenY= 4240703433 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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0.73954 0.74593 0.74692 0.74989 0.75225 0.75598 0.76217 0.76652 0.77212 0.77514 0.78260 0.78590 0.78918 0.79372 0.79638 0.79880 0.80280 0.80550 0.81117 0.81200 0.82022 0.82469 0.82498 0.83170 0.83370 0.83709 0.84429 0.85386 0.86121 0.86485 0.87042 0.87254 0.87829 0.87974 0.88377 0.88601 0.89612 0.89869 0.90342 0.91112 0.91572 0.92039 0.93256 0.93485 0.93934 0.94342 0.94764 0.95154 0.95822 0.96945 0.97744 0.97998 0.98269 0.98924 0.99777 0.99934 1.00404 1.00876 1.01284 1.01631 1.02348 1.02536 1.03171 1.03869 1.04266 1.04607 1.04716 1.05437 1.05768 1.06317 1.06603 1.07289 1.07678 1.08333 1.08467 1.09232 1.09487 1.09852 1.10042 1.11225 1.11535 1.11819 1.12310 1.12615 1.12916 1.13493 1.13984 1.14331 1.14979 1.15259 1.15697 1.15926 1.16002 1.16329 1.17154 1.17564 1.17694 1.17990 1.18401 1.18582 1.19236 1.19667 1.19963 1.20171 1.20550 1.21062 1.21286 1.21790 1.22327 1.22715 1.23038 1.23355 1.23848 1.24440 1.24730 1.25310 1.25829 1.26151 1.26402 1.26625 1.27396 1.28065 1.28280 1.28593 1.28903 1.29356 1.29383 1.29703 1.30009 1.30854 1.31068 1.31768 1.31988 1.32374 1.33286 1.33417 1.33733 1.33970 1.34729 1.35196 1.35491 1.35675 1.35831 1.36191 1.36572 1.36643 1.36732 1.37803 1.38185 1.38720 1.39048 1.39526 1.39966 1.40357 1.40975 1.41109 1.42012 1.42341 1.42664 1.42784 1.43084 1.43651 1.43968 1.44222 1.45028 1.45174 1.45930 1.46215 1.46322 1.47266 1.47332 1.47752 1.48250 1.48329 1.48706 1.49690 1.50051 1.50405 1.50525 1.51108 1.51689 1.51986 1.52650 1.53045 1.53585 1.53993 1.54130 1.54727 1.55124 1.55163 1.55244 1.55991 1.57348 1.57585 1.57988 1.58620 1.58844 1.59153 1.59667 1.60091 1.60475 1.61313 1.61593 1.62000 1.63392 1.64099 1.64729 1.65197 1.65686 1.66179 1.67010 1.67417 1.67676 1.69068 1.69170 1.70051 1.70665 1.70909 1.71264 1.71845 1.72124 1.73221 1.74043 1.74361 1.74493 1.74855 1.76303 1.77303 1.78010 1.79325 1.79810 1.79944 1.80789 1.81516 1.82077 1.82585 1.83332 1.85135 1.85824 1.86044 1.87210 1.87773 1.88495 1.88900 1.89583 1.90448 1.90595 1.90946 1.91317 1.92554 1.93315 1.93875 1.94485 1.94828 1.95274 1.96950 1.97552 1.97805 1.99298 1.99578 2.00784 2.01270 2.01469 2.02708 2.03411 2.03830 2.04687 2.05238 2.05703 2.06161 2.06200 2.06858 2.08340 2.08988 2.10532 2.10766 2.11198 2.11401 2.12423 2.12940 2.13388 2.13621 2.14329 2.14957 2.15653 2.15974 2.16835 2.17130 2.17992 2.18407 2.19618 2.20441 2.21098 2.21502 2.22445 2.22878 2.23956 2.25184 2.25836 2.26690 2.27493 2.27997 2.28327 2.28881 2.29391 2.30176 2.30829 2.31707 2.32520 2.33649 2.34603 2.35762 2.36460 2.37339 2.37492 2.38149 2.38327 2.38991 2.40360 2.41087 2.41477 2.43051 2.43183 2.44436 2.45768 2.46579 2.47505 2.48699 2.49330 2.51092 2.52385 2.52825 2.55137 2.55358 2.56122 2.57762 2.58808 2.59598 2.62166 2.62965 2.65229 2.67177 2.67656 2.68439 2.70077 2.70934 2.71699 2.73499 2.73989 2.74621 2.75886 2.77637 2.78099 2.78249 2.78534 2.79127 2.80309 2.80635 2.81061 2.82477 2.83773 2.84603 2.84948 2.85895 2.86174 2.87153 2.87571 2.89225 2.89728 2.90211 2.91129 2.91381 2.92393 2.92455 2.92770 2.94019 2.94656 2.95339 2.95512 2.96501 2.96612 2.97064 2.97678 2.98928 3.00019 3.00298 3.00672 3.01279 3.01622 3.01774 3.02122 3.03103 3.04006 3.04686 3.05148 3.05339 3.06431 3.07180 3.07649 3.08100 3.08778 3.10298 3.10561 3.11417 3.12071 3.12795 3.13967 3.14502 3.15119 3.15654 3.15880 3.17053 3.17321 3.17749 3.18217 3.19419 3.20127 3.20713 3.21432 3.22131 3.22725 3.23269 3.24405 3.24981 3.25069 3.25863 3.26129 3.26628 3.27593 3.27847 3.28272 3.28939 3.29714 3.29794 3.30333 3.32218 3.32813 3.32847 3.34676 3.35488 3.35658 3.36469 3.37080 3.38085 3.38683 3.39220 3.40090 3.40169 3.40806 3.41189 3.42632 3.43501 3.43652 3.44481 3.45136 3.46055 3.46839 3.47174 3.47637 3.47882 3.48456 3.49235 3.49801 3.50136 3.51072 3.52235 3.53534 3.53860 3.54572 3.55064 3.56762 3.56896 3.58031 3.58797 3.59454 3.60236 3.60964 3.61519 3.61828 3.62366 3.63723 3.63877 3.64722 3.66153 3.67043 3.68301 3.69605 3.71410 3.72339 3.72559 3.74223 3.75362 3.75759 3.75941 3.77122 3.77768 3.78330 3.80267 3.81041 3.81405 3.81774 3.82697 3.84088 3.84641 3.85694 3.86350 3.87316 3.88357 3.89584 3.90353 3.92080 3.93513 3.94114 3.94967 3.95688 3.97014 3.97728 3.98616 3.99620 4.00205 4.02004 4.03541 4.03725 4.05040 4.05485 4.06380 4.07297 4.08081 4.09144 4.11360 4.12054 4.14320 4.15064 4.16162 4.16676 4.17229 4.17803 4.19031 4.20958 4.21290 4.23124 4.23356 4.24959 4.25575 4.26129 4.26945 4.27355 4.29907 4.30330 4.31444 4.31863 4.32277 4.33087 4.34167 4.34899 4.35368 4.36229 4.36637 4.36890 4.37987 4.38512 4.39167 4.40036 4.40651 4.40939 4.41514 4.42387 4.42565 4.43170 4.44121 4.44584 4.45938 4.47598 4.47908 4.49329 4.49733 4.50534 4.51141 4.51783 4.52322 4.52802 4.53622 4.54870 4.55373 4.55693 4.56940 4.57498 4.58702 4.58956 4.59514 4.60929 4.63120 4.63354 4.63929 4.64580 4.66111 4.67308 4.68020 4.68396 4.69144 4.70027 4.70365 4.71086 4.71331 4.71743 4.74157 4.74955 4.75629 4.76342 4.76752 4.77591 4.78903 4.79309 4.79948 4.81312 4.81839 4.82518 4.83355 4.84329 4.85114 4.86652 4.87817 4.88083 4.89497 4.89987 4.92123 4.92670 4.93125 4.94148 4.95273 4.97178 4.98968 5.00228 5.00822 5.02436 5.03983 5.05028 5.08501 5.13044 5.14365 5.16248 5.17250 5.17325 5.19524 5.19753 5.20011 5.21904 5.23439 5.24428 5.26423 5.27415 5.27958 5.33876 5.34933 5.38826 5.40085 5.41649 5.44865 5.46197 5.46881 5.48638 5.48834 5.50025 5.56451 5.59683 5.64338 5.67159 5.70964 5.73104 5.74458 5.75056 5.77197 5.78109 5.78984 5.80371 5.81736 5.82418 5.83361 5.84615 5.84834 5.85496 5.86444 5.86875 5.88660 5.89430 5.93605 5.94822 5.97221 6.03891 6.06933 6.07865 6.14633 6.26842 6.30369 6.34014 6.47324 6.52511 6.52780 6.56301 6.57551 6.59080 6.61500 6.62074 6.62306 6.63256 6.64525 6.65282 6.65881 6.68134 6.73372 6.74575 6.76525 6.77568 6.77739 6.79900 6.80586 6.86759 6.89395 6.90621 6.92595 6.99362 7.03696 7.04898 7.10380 7.12572 7.17045 7.18365 7.18787 7.19732 7.22493 7.25509 7.26246 7.26881 7.28911 7.29971 7.30322 7.30854 7.31554 7.33165 7.33379 7.33861 7.34600 7.35130 7.37404 7.38938 7.40232 7.41790 7.43576 7.44739 7.45183 7.45684 7.47372 7.47748 7.48516 7.50425 7.53752 7.55999 7.56584 7.57592 7.58444 7.59417 7.60739 7.62728 7.63771 7.64537 7.65371 7.67285 7.68007 7.70308 7.71728 7.72175 7.72718 7.76388 7.77494 7.78008 7.79396 7.79594 7.83067 7.84254 7.84571 7.88109 7.88210 7.90474 7.92186 7.93633 7.93800 7.95130 7.95958 7.96742 7.98962 8.00122 8.00649 8.02082 8.04756 8.05696 8.08747 8.09995 8.12192 8.16206 8.18686 8.22364 8.24777 8.25713 8.28597 8.31602 8.33496 8.33752 8.38064 8.42148 8.42826 8.45269 8.47453 8.50097 8.51128 8.51603 8.55252 8.62684 8.63825 8.88653 8.92363 8.94900 9.00006 9.00438 9.39079 10.04124 10.17435 10.48512 10.50528 10.59254 10.65298 10.72051 10.77711 10.79821 10.95414 10.99047 11.05994 11.27603 11.44528 11.46459 12.20227 14.48552 14.50285 14.69478 14.85326 15.13804 19.31908 19.33954 19.35452 19.36370 19.36987 19.39131 19.40433 19.41134 19.42602 19.45810 19.47673 19.50216 19.68314 19.77953 19.79119 24.04651 24.35441 24.37205 24.39552 24.40215 24.41436 24.50784 24.55311 24.68606 24.69788 24.71482 24.94884 24.98095 25.16160 25.26683 25.34377 25.40218 25.48415 25.77702 26.08172 27.03004 28.17564 36.16161 36.16956 36.22999 50.49079 67.01014 67.03870 67.05798 216.05598 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 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.420651 -0.462712 -0.450661 -0.456579 -0.847364 -0.189667 -0.511078 -0.719741 0.091372 -0.254746 -0.530293 -0.472968 0.749104 0.544199 0.416028 0.148635 -0.089570 -0.495607 0.218646 -0.250107 0.519667 0.646741 -0.722353 -0.376699 -0.611519 0.941357 -0.065546 0.169393 0.199771 0.169465 0.174824 0.182827 0.203817 0.158800 0.190770 0.161266 0.149833 0.163375 0.156668 0.259417 0.151665 0.150606 0.165976 0.163745 0.184988 0.171999 0.160973 0.161935 -0.00000 -0.0851 -4.2282 6.5313 7.7809 -180.7502 -164.1900 -155.5518 20.5260 -18.4047 5.3138 -13.9195 2.6406 11.2789 20.5260 -18.4047 5.3138 -156.0066 -18.9626 54.2551 -11.0130 -3.1034 74.9738 -37.5612 -28.2427 20.1830 14.4511 -10395.9600 -2881.1825 -1786.2609 285.6856 106.3546 -25.5231 -30.9668 -188.6932 -60.3573 -2209.3660 -1824.0175 -782.8803 31.6402 -29.9263 69.9673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ24 APULGAR 2022-01-14T00:00:00.000 0 Single Point isoflucypram CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.3783852 RMSD=6.479e-09 Dipole=-0.0273412,-0.9009565,2.9255425 Quadrupole=-10.1569506,4.0045704,6.1523801,11.3360932,-17.0552629,5.3338301 PG=C01 [X(C19H21Cl1F3N3O1)] 0 5.6619309683 -1.8048567816 0.4413165462 0 -1.0148036332 0.0694338115 2.3414302006 0 -3.8655094854 -0.836106147 -2.1629753961 0 -4.402245852 1.2835133553 -1.8658893226 0 -1.3392827829 1.0125114345 -1.7839390407 0 -0.0353872133 -0.5519349321 -0.7532107339 0 -3.3160307387 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