Gaussian 16 GINC-DEPAZ01 APULGAR Optimization isoflucypram CONF88 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:2.6109,-2.3663,-2.4116;-3.2171,1.1545,2.3067;-1.2964,-2.2159,-1.3429;-2.776,-1.2201,-2.5977;-1.2011,1.1091,-1.2891;-.2164,.8353,.7238;-4.2707,-.6738,1.3963;-4.144,-1.5263,.382;-.209,.2924,2.0521;-.3732,-1.1754,2.2727;.9574,-.5362,2.4973;.896,1.6939,.3611;-1.2434,.6882,-.1439;2.0567,.9879,-.3109;3.3403,1.5543,-.2829;-2.4433,-.0365,.3311;3.6183,2.8425,.4664;1.8477,-.214,-.9784;-3.0675,-1.148,-.2708;4.3776,.8706,-.911;-3.2727,.2146,1.3899;2.9021,-.8628,-1.5966;3.9368,2.5322,1.9311;4.732,3.6825,-.1516;4.178,-.3331,-1.5682;-2.6271,-1.9316,-1.4502;-5.3834,-.7448,2.3163;-.6208,.9517,2.8096;-.4788,-1.8083,1.401;-.9605,-1.4898,3.1256;1.3041,-.3866,3.5114;1.741,-.7511,1.7836;1.2291,2.1744,1.2799;.5356,2.495,-.2877;2.7176,3.4612,.4385;.867,-.6657,-1.0113;5.3804,1.2765,-.8941;4.082,3.4506,2.5031;3.1405,1.9653,2.4179;4.8512,1.9405,2.0103;4.559,3.8697,-1.2122;4.7862,4.6502,.3488;5.7139,3.2181,-.0476;5.0052,-.8407,-2.0453;-3.1788,-2.8677,-1.5446;-6.0426,.1125,2.1942;-5.9368,-1.6516,2.0953;-5.0304,-.7897,3.344; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3056461/Gau-4436.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3056461/" 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 CONF88 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 1.7347 1.3142 1.3649 1.3584 1.2208 1.435 1.4513 1.3525 1.331 1.3361 1.4456 1.3146 1.4934 1.4984 1.0853 1.4932 1.0823 1.0822 1.082 1.0815 1.5156 1.0891 1.092 1.4801 1.4033 1.3906 1.516 1.3921 1.4097 1.3682 1.5307 1.5257 1.093 1.3838 1.0802 1.4829 1.3858 1.082 1.3818 1.0917 1.092 1.092 1.0908 1.0908 1.0912 1.0815 1.0907 1.0882 1.0851 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 116.8202 123.8238 119.0809 110.5558 121.7926 127.6337 105.7856 120.5316 119.2296 114.4694 116.8879 115.0807 117.8093 117.4903 117.2855 119.2966 114.3253 116.8332 118.5404 119.0605 117.4708 114.443 114.9738 106.5328 109.2396 110.2044 109.3327 106.1719 122.5461 119.8648 117.5793 120.2402 120.0224 119.728 121.3729 118.3149 120.2454 127.4437 130.538 101.9293 109.8017 113.6728 108.4922 110.3247 108.0986 106.2354 120.3424 120.8326 118.8182 112.1753 119.082 128.6646 122.2291 119.949 117.8218 120.2547 130.1971 109.5409 119.2289 119.7977 120.9729 111.003 112.3418 110.7045 107.4614 107.844 107.282 111.8733 109.8076 112.5789 107.5552 107.9633 106.812 118.4022 120.4533 121.1444 106.3995 109.6983 108.736 111.2535 108.7237 111.8506 110.8672 107.6912 110.7006 109.0623 109.589 108.8744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -128.0244 -57.753 84.2761 58.0706 128.342 -89.6289 92.8119 -29.5777 -143.8653 -92.9808 144.6295 30.3419 -176.6583 2.1976 9.5661 -171.578 -0.9613 177.6104 179.4835 0.3722 1.0165 -178.0948 -111.3384 7.9014 126.8169 66.9728 -173.7874 -54.8719 1.2026 178.2655 1.0758 -142.0006 148.0294 4.953 139.9837 -3.4329 -1.8244 -145.2409 -146.0146 -0.683 -0.841 144.4906 -157.263 23.8556 -36.8718 144.2467 79.4639 -99.4176 52.8168 -123.1163 -126.0711 57.9958 2.8626 179.8953 -178.2527 -1.22 179.8607 -1.1015 0.9735 -179.9887 86.52 -149.3594 -31.4216 -90.4561 33.6646 151.6024 0.7014 -179.1754 177.7687 -2.108 -177.8057 5.4821 -0.9636 -177.6759 -1.9592 177.0358 -178.6599 0.3351 -176.6191 -56.2686 63.645 57.3342 177.6846 -62.4017 -58.4334 61.917 -178.1693 52.841 172.1852 -68.9524 176.6782 -63.9776 54.8849 -66.392 52.9522 171.8146 179.5723 -0.1669 0.5153 -179.2238 -130.613 111.9342 -9.8728 45.903 -71.5498 166.6432 0.088 -179.9004 179.9672 -0.0212 179.8978 -0.1139 -0.3646 179.6238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2812.3047977021 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= 1.15D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 7.81D-07 NBFU= 724 Berny optimization. local minimum Step number 33 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00202 0.00292 0.00356 0.00429 0.00600 0.00636 0.00854 0.01215 0.01368 0.01500 0.01674 0.01714 0.01841 0.01923 0.02143 0.02180 0.02239 0.02253 0.02288 0.02301 0.02309 0.02390 0.02567 0.02736 0.02860 0.03154 0.03176 0.03224 0.03579 0.03688 0.04171 0.04211 0.05000 0.05078 0.05348 0.05426 0.05466 0.05604 0.05683 0.05915 0.06546 0.07538 0.07786 0.08083 0.10163 0.10394 0.10589 0.10629 0.11168 0.13704 0.15304 0.15653 0.15880 0.15903 0.15999 0.16001 0.16009 0.16011 0.16022 0.16027 0.16151 0.16254 0.16335 0.16434 0.17041 0.17567 0.18863 0.19128 0.21098 0.21702 0.22515 0.23150 0.23761 0.24202 0.24315 0.24493 0.24817 0.24917 0.24966 0.25082 0.25187 0.25579 0.26867 0.27098 0.27791 0.28805 0.29044 0.29508 0.29871 0.30005 0.31152 0.32348 0.33032 0.34218 0.34510 0.34586 0.34600 0.34623 0.34626 0.34673 0.34713 0.34720 0.34882 0.35102 0.35206 0.35274 0.35391 0.35466 0.35736 0.35748 0.35758 0.35794 0.35832 0.35945 0.36056 0.36296 0.37917 0.39375 0.40411 0.41265 0.42167 0.44624 0.45169 0.46138 0.47494 0.48196 0.48498 0.49042 0.49806 0.51491 0.52506 0.55197 0.57703 0.59824 0.63061 0.64136 0.95205 -7.64338563e-10 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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0.00001 0.00001 0.00001 0.00001 3.34679 2.50693 2.61224 2.61165 2.33452 2.73964 2.77047 2.56849 2.55221 2.54401 2.75303 2.51416 2.84369 2.84910 2.05034 2.84731 2.04661 2.04773 2.04736 2.04544 2.88072 2.05903 2.06430 2.80893 2.66604 2.63883 2.88189 2.64397 2.67757 2.60382 2.91238 2.90201 2.06547 2.62327 2.04289 2.81255 2.63254 2.04691 2.62072 2.06864 2.06716 2.06897 2.06694 2.06753 2.06680 2.04627 2.06026 2.06195 2.05850 2.05703 2.05056 2.16331 2.06594 1.92599 2.11933 2.23666 1.84052 2.09911 2.07877 1.98622 2.04602 2.02823 2.03972 2.04836 2.04439 2.08406 2.00754 2.03835 2.05600 2.07752 2.04671 2.00789 2.01031 1.85760 1.88979 1.92132 1.90476 1.87515 2.13319 2.09143 2.05850 2.09436 2.09583 2.09291 2.11673 2.06400 2.10148 2.22984 2.27086 1.78174 1.92005 1.98518 1.88648 1.92953 1.88060 1.85764 2.09383 2.10418 2.08516 1.96035 2.06743 2.25414 2.13279 2.09129 2.05910 2.10043 2.26666 1.91604 2.07774 2.08512 2.12032 1.93165 1.95017 1.92580 1.88652 1.88715 1.88048 1.94460 1.91469 1.95628 1.88588 1.88776 1.87184 2.06240 2.10921 2.11158 1.84664 1.92449 1.89515 1.94572 1.88464 1.96270 1.91785 1.89759 1.89814 1.92075 1.91571 1.91355 -2.19146 -0.96467 1.53014 1.03998 2.26678 -1.52160 1.69437 -0.44009 -2.45144 -1.53192 2.61681 0.60545 -3.08685 0.04155 0.14534 -3.00945 -0.01297 3.07989 3.13621 0.00466 0.04750 -3.08404 -1.27536 0.82779 2.91050 1.80812 -2.37192 -0.28921 0.01666 3.10927 0.01590 -2.47569 2.55838 0.06679 2.44712 -0.05477 -0.03265 -2.53454 -2.56875 -0.01748 -0.01077 2.54050 -2.93631 0.21900 -0.83643 2.31888 1.21755 -1.91033 0.88558 -2.20659 -2.24315 0.94787 0.04403 3.13839 -3.11125 -0.01689 -3.13873 -0.00177 0.01656 -3.12966 1.56404 -2.54381 -0.48506 -1.52931 0.64603 2.70478 0.00732 -3.13235 3.10210 -0.03757 -3.11663 0.08050 -0.01369 -3.09974 -0.02354 3.10676 -3.12518 0.00512 -3.07456 -0.97121 1.12053 1.00158 3.10493 -1.08651 -1.02181 1.08154 -3.10990 0.91760 3.00514 -1.20062 3.08783 -1.10781 0.96961 -1.15770 0.92984 3.00726 3.13329 -0.00627 -0.00372 3.13990 -2.32454 1.91288 -0.20667 0.75861 -1.28716 2.87648 0.00276 -3.14159 -3.14072 -0.00189 3.14025 0.00142 -0.00339 3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000822 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.333490e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.771 1.3266 1.3823 1.382 1.2354 1.4497 1.4661 1.3592 1.3506 1.3462 1.4568 1.3304 1.5048 1.5077 1.085 1.5067 1.083 1.0836 1.0834 1.0824 1.5244 1.0896 1.0924 1.4864 1.4108 1.3964 1.525 1.3991 1.4169 1.3779 1.5412 1.5357 1.093 1.3882 1.081 1.4883 1.3931 1.0832 1.3868 1.0947 1.0939 1.0949 1.0938 1.0941 1.0937 1.0828 1.0902 1.0911 1.0893 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 117.4876 123.9491 118.3696 110.351 121.4283 128.1511 105.4537 120.2703 119.1046 113.8023 117.2281 116.2087 116.8673 117.3621 117.1342 119.4081 115.0237 116.7891 117.7993 119.0337 117.2669 115.0438 115.1815 106.4326 108.2772 110.083 109.1354 107.4382 122.2224 119.8304 117.9429 119.9982 120.0822 119.9149 121.2798 118.2582 120.4062 127.7613 130.1095 102.0859 110.0108 113.743 108.0873 110.5543 107.7502 106.4349 119.9675 120.5608 119.4712 112.3201 118.4553 129.1524 122.2001 119.8219 117.9779 120.346 129.87 109.7809 119.0454 119.4688 121.4857 110.6755 111.7363 110.3405 108.0894 108.1256 107.7438 111.4177 109.7036 112.0869 108.0527 108.1606 107.2486 118.1664 120.8487 120.9847 105.8053 110.2655 108.5849 111.4807 107.9814 112.4545 109.8857 108.7228 108.7554 110.0509 109.7628 109.6376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -125.5674 -55.2769 87.664 59.583 129.8735 -87.1856 97.0822 -25.2122 -140.4546 -87.7726 149.9329 34.6905 -176.8652 2.3815 8.3275 -172.4258 -0.7443 176.4568 179.6932 0.2676 2.7304 -176.6951 -73.0878 47.4136 166.7432 103.5747 -135.9239 -16.5944 0.9564 178.1502 0.9111 -141.8473 146.5857 3.8273 140.2084 -3.1391 -1.8715 -145.219 -147.1778 -1.0003 -0.617 145.5606 -168.2356 12.5491 -47.922 132.8626 69.7622 -109.4532 50.7404 -126.4269 -128.525 54.3077 2.5217 179.815 -178.2616 -0.9684 -179.8352 -0.1003 0.9488 -179.3163 89.6132 -145.7484 -27.791 -87.6223 37.016 154.9734 0.4197 -179.4701 177.7375 -2.1524 -178.5706 4.6113 -0.7858 -177.604 -1.35 178.004 -179.0601 0.2939 -176.1597 -55.6468 64.2014 57.3851 177.898 -62.2537 -58.5462 61.9667 -178.185 52.5742 172.1818 -68.7909 176.9202 -63.4722 55.5551 -66.3316 53.276 172.3033 179.5248 -0.359 -0.213 179.9032 -133.1961 109.5901 -11.8499 43.4558 -73.7581 164.802 0.158 -179.9999 -179.9502 -0.1081 179.9224 0.0805 -0.1943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0586800358 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:2.6109,-2.3663,-2.4116;-3.2171,1.1545,2.3067;-1.2964,-2.2159,-1.3429;-2.776,-1.2201,-2.5977;-1.2011,1.109,-1.2891;-.2164,.8353,.7238;-4.2707,-.6738,1.3963;-4.144,-1.5263,.382;-.209,.2924,2.0521;-.3732,-1.1754,2.2727;.9574,-.5362,2.4973;.896,1.6939,.3611;-1.2434,.6882,-.1439;2.0567,.9879,-.3109;3.3403,1.5543,-.2829;-2.4433,-.0365,.3311;3.6183,2.8425,.4664;1.8477,-.214,-.9784;-3.0674,-1.148,-.2708;4.3775,.8706,-.911;-3.2727,.2146,1.3899;2.9021,-.8628,-1.5967;3.9368,2.5321,1.9311;4.732,3.6825,-.1516;4.178,-.333,-1.5682;-2.6271,-1.9316,-1.4502;-5.3834,-.7447,2.3163;-.6208,.9517,2.8096;-.4788,-1.8083,1.401;-.9605,-1.4898,3.1256;1.3041,-.3866,3.5114;1.741,-.7511,1.7836;1.2291,2.1744,1.28;.5356,2.495,-.2876;2.7176,3.4612,.4385;.867,-.6658,-1.0113;5.3804,1.2765,-.8941;4.082,3.4506,2.5031;3.1405,1.9654,2.418;4.8512,1.9405,2.0104;4.559,3.8697,-1.2122;4.7862,4.6502,.3488;5.7139,3.2181,-.0476;5.0052,-.8407,-2.0453;-3.1788,-2.8677,-1.5446;-6.0426,.1125,2.1942;-5.9368,-1.6516,2.0953;-5.0303,-.7897,3.344; 0.000000 8.283914 0.000000 4.053584 5.326185 0.000000 5.510599 5.466816 2.180614 0.000000 5.279105 4.122629 3.326704 3.101190 0.000000 5.298542 3.407545 3.840252 4.669927 2.257505 0.000000 8.044897 2.298211 4.327545 4.299355 4.451130 4.378001 0.000000 7.357881 3.427891 3.399975 3.292993 4.289346 4.595666 1.330997 0.000000 5.911391 3.139556 4.358922 5.522457 3.579789 1.434984 4.226258 4.645598 0.000000 5.680234 3.676592 3.873922 5.430959 4.311655 2.542966 4.026134 4.232796 1.493378 0.000000 5.493672 4.507917 4.759046 6.353337 4.658666 2.530696 5.344543 5.610654 1.498429 1.493203 0.000000 5.207101 4.581887 4.795505 5.543388 2.731860 1.451288 5.776903 5.980980 2.458598 3.673997 3.088832 0.000000 5.415569 3.180876 3.142341 3.465739 1.220820 1.352524 3.659455 3.687010 2.459514 3.173366 3.649540 2.417369 0.000000 3.996336 5.889982 4.751047 5.784382 3.403613 2.502162 6.761018 6.726808 3.346721 4.154418 3.378978 1.515646 3.317904 0.000000 4.520426 7.061476 6.069311 7.103795 4.672767 3.765680 8.106220 8.120756 4.431867 5.269924 4.216366 2.531535 4.666890 1.403279 0.000000 6.204479 2.433126 2.977854 3.176356 2.341036 2.423522 2.209092 2.261521 2.839455 3.058158 4.062945 3.761173 1.480054 4.659579 6.029735 0.000000 6.035678 7.277282 7.281185 8.171931 5.414205 4.335946 8.687123 8.907742 4.864744 5.944669 4.756170 2.956595 5.352601 2.546084 1.516012 6.711995 0.000000 2.696061 6.190022 3.745074 5.001261 3.337990 2.873860 6.579133 6.282773 3.697291 4.052880 3.602333 2.517977 3.326499 1.390640 2.416290 4.489903 3.816422 0.000000 6.189570 3.459388 2.329477 2.346181 3.100732 3.612643 2.109928 1.314624 3.954939 3.705230 4.923036 4.917806 2.591305 5.551614 6.954241 1.409705 7.820965 5.052884 0.000000 3.981185 8.253019 6.473493 7.641226 5.596513 4.876295 9.082979 8.946153 5.490914 6.073828 5.029208 3.797015 5.676020 2.400070 1.392110 6.992135 2.522371 2.753356 7.740305 0.000000 7.465196 1.314198 4.157081 4.266800 3.502679 3.189064 1.336122 2.192173 3.135510 3.334481 4.436722 4.541508 2.587437 5.647421 6.951613 1.368195 7.432756 5.657844 2.157913 8.015686 0.000000 1.734734 7.533277 4.418444 5.776709 4.562796 4.241872 7.774482 7.348693 4.932213 5.079086 4.544142 3.793981 4.658541 2.406908 2.785754 5.742215 4.301023 1.383842 6.121684 2.377301 6.943280 0.000000 6.679176 7.295026 7.787785 8.924723 6.228421 4.646102 8.827665 9.174467 4.713671 5.695558 4.314216 3.523377 5.877151 3.308493 2.492727 7.061481 1.530723 4.513411 8.212905 3.321529 7.592242 5.004136 0.000000 6.796623 8.696066 8.517708 9.294514 6.566435 5.775763 10.120365 10.305328 6.384508 7.452489 6.249942 4.351099 6.683676 3.800447 2.546239 8.096243 1.525677 4.917881 9.174922 2.934160 8.858802 5.108464 2.508615 0.000000 2.702058 8.480307 5.793542 7.085529 5.576067 5.092130 8.960214 8.630398 5.722216 6.014647 5.190618 4.313097 5.697744 2.797517 2.432307 6.894787 3.812800 2.406783 7.405713 1.385803 8.035206 1.381815 4.529114 4.293988 0.000000 5.343166 4.897610 1.364910 1.358373 3.362294 4.265389 3.519386 2.412958 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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:-2.0729,3.5387,1.062;3.2087,-2.6409,-.1043;1.6454,2.4976,.0288;2.6267,2.5392,-1.9452;.6373,.0774,-1.9399;.1912,-1.1301,-.0672;4.5684,-.7711,.0745;4.5039,.5709,-.0636;.5967,-1.7093,1.1985;1.1623,-.8361,2.2857;-.2192,-1.4191,2.4326;-1.1779,-1.3899,-.5226;1.0294,-.4521,-.8949;-2.1849,-.2885,-.2117;-3.5655,-.5284,-.3751;2.4587,-.3427,-.5017;-4.0861,-1.8954,-.8063;-1.7419,.9637,.2193;3.2488,.8306,-.4203;-4.4578,.5068,-.0755;3.3679,-1.3259,-.1773;-2.6611,1.9638,.505;-4.3515,-2.7734,.4322;-5.335,-1.8286,-1.6974;-4.0251,1.7552,.3661;2.8453,2.2504,-.6115;5.8223,-1.4431,.3883;.9942,-2.7151,1.1124;1.2313,.2241,2.0758;1.976,-1.2403,2.8763;-.3724,-2.2415,3.1212;-1.0568,-.7403,2.336;-1.4871,-2.3231,-.0527;-1.1538,-1.5589,-1.6016;-3.3085,-2.3829,-1.3999;-.6858,1.1623,.3375;-5.5237,.3475,-.1837;-4.6608,-3.78,.1333;-3.4619,-2.8645,1.0623;-5.1497,-2.3389,1.0427;-5.1801,-1.1651,-2.5531;-5.569,-2.8265,-2.0801;-6.2135,-1.4775,-1.1486;-4.7351,2.541,.5919;3.5913,2.9499,-.2336;6.4741,-1.4402,-.4869;6.3029,-.919,1.2135;5.6058,-2.4685,.6826; 0.2702852 0.1162987 0.0950801 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= 746 746 746 746 746 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= 1.18D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 8.40D-07 NBFU= 724 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= 745 739 739 745 745 MxSgAt= 48 MxSgA2= 48. 1 8.55388692e-01 -3.58233863e+00 1.98499988e+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 -0.002415331 -0.013449284 -0.007291644 0.000844462 0.008242034 0.009062145 0.014342342 -0.003751826 -0.000416701 -0.001774765 0.006762635 -0.014640486 0.001138320 0.008207673 -0.019798283 -0.001586113 0.000691677 0.000233155 -0.007632558 0.002061770 0.009953087 -0.011243734 -0.015148366 -0.005353961 -0.002093754 0.003478688 0.005182007 -0.005447335 -0.009044760 0.001123785 0.010274952 -0.001486287 0.003142679 0.004263703 0.007302925 0.000886420 -0.002048521 -0.005839022 0.012504111 -0.000698734 0.001015987 -0.000192403 0.000153120 0.001834396 0.000274928 0.003112510 0.001557552 -0.003330572 -0.001315106 0.002160749 -0.000485524 -0.004975785 -0.002441264 0.000325655 0.008578224 0.000597821 -0.007787569 0.004975517 0.001443805 -0.000410235 0.003764854 0.002270088 -0.001389140 0.001030050 0.007130427 0.004081355 -0.000125185 -0.000582865 0.005698542 0.002994994 0.003500011 -0.001408573 0.004586326 -0.001823068 -0.001978809 -0.009689282 -0.005688918 0.010333577 -0.006338932 -0.001003261 0.005013539 -0.001460754 0.000951895 -0.000651819 -0.000182521 0.000689815 -0.001044664 -0.000929676 -0.000073943 0.000941944 0.000286803 0.000346710 0.001121164 -0.000114268 0.000403428 -0.000877453 -0.000249849 -0.000900991 0.000533677 -0.001269964 -0.000613320 -0.001402293 -0.000633047 -0.000233574 -0.000069238 -0.001489696 0.000574549 0.000076766 0.000581474 0.000247800 -0.000001673 0.000481527 0.002169037 0.000666123 -0.001177150 -0.000955501 -0.000084986 0.001801842 -0.000987642 -0.000594720 -0.000692721 -0.000181907 -0.002111486 -0.000096492 0.002024452 0.001357673 0.001267392 -0.001213586 0.000358701 0.000517352 -0.000979975 -0.000766618 -0.000243298 -0.000639686 -0.000827033 -0.000515457 0.002502251 -0.000724654 -0.000510635 -0.001775896 -0.000980518 0.001954900 0.000646767 0.001750018 0.019798283 0.004707365 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1736.28796198348 -1736.28796275493 -0.000000771453 -1736.28796275557 -0.000000000633 -1736.28796276340 -0.000000007833 -1736.28796276392 -0.000000000525 -1736.28796276398 -0.000000000060 -1736.28796276401 -0.000000000023 -1736.28796276401 -0.000000000005 -1736.28796276 8 1.730112943311e+03 -9.662571366802e+03 3.404672525020e+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) PT443982.100S 2022-01-13T21:58:58.000 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 0.371790 -0.145288 -0.088582 -0.124484 -0.310989 0.427674 0.079920 -0.104443 -0.347560 -0.289901 -0.472166 -1.189477 -0.462308 0.670231 0.567623 1.312810 0.133276 -0.435780 -0.886661 -0.524354 -0.028976 0.280122 -0.645613 -0.614612 -0.615043 -0.115105 -0.289329 0.209876 0.204413 0.180810 0.176089 0.210064 0.199805 0.230117 0.167980 0.208841 0.152490 0.147909 0.150089 0.153869 0.156749 0.152484 0.144891 0.169479 0.228822 0.202148 0.203066 0.197236 -0.00000 -101.55284 -24.73607 -24.69607 -24.69240 -19.10261 -14.42036 -14.36029 -14.35924 -10.34642 -10.31590 -10.29379 -10.23399 -10.22926 -10.21785 -10.21651 -10.21177 -10.20383 -10.19233 -10.18446 -10.18113 -10.18032 -10.17758 -10.17716 -10.17696 -10.17582 -10.15546 -10.15291 -9.46747 -7.23185 -7.22242 -7.22210 -1.28129 -1.25957 -1.20270 -1.08656 -1.05440 -0.95740 -0.89237 -0.87973 -0.85605 -0.84607 -0.82493 -0.79456 -0.77614 -0.75906 -0.73095 -0.71908 -0.69488 -0.68124 -0.65387 -0.64041 -0.62990 -0.62243 -0.60862 -0.60311 -0.59084 -0.56637 -0.56412 -0.55561 -0.54688 -0.54227 -0.53001 -0.51158 -0.50976 -0.49837 -0.49247 -0.48938 -0.47522 -0.46700 -0.45812 -0.45342 -0.44678 -0.44389 -0.43748 -0.43513 -0.43183 -0.43067 -0.42450 -0.41663 -0.41518 -0.40964 -0.40453 -0.39697 -0.39538 -0.38805 -0.38713 -0.37797 -0.37138 -0.36835 -0.36373 -0.34480 -0.33114 -0.32947 -0.32724 -0.32486 -0.32218 -0.31644 -0.31145 -0.28950 -0.27912 -0.26373 -0.26168 -0.25555 -0.24075 -0.02691 -0.01971 -0.01909 -0.01701 0.00113 0.00684 0.00882 0.01229 0.01996 0.02588 0.02642 0.03041 0.03380 0.03843 0.04067 0.04397 0.04629 0.05257 0.05536 0.05717 0.06217 0.06380 0.06924 0.07013 0.07162 0.07477 0.07929 0.08207 0.08424 0.08764 0.08898 0.09281 0.09496 0.09735 0.10403 0.10821 0.10966 0.11209 0.11465 0.11735 0.11901 0.12231 0.12576 0.12815 0.13232 0.13438 0.13808 0.13921 0.14188 0.14878 0.15098 0.15223 0.15420 0.15757 0.15953 0.16326 0.16454 0.16641 0.16870 0.17085 0.17210 0.17536 0.17937 0.18285 0.18374 0.18639 0.18725 0.19046 0.19324 0.19449 0.19684 0.19913 0.20451 0.20697 0.20943 0.21232 0.21468 0.21568 0.21864 0.22097 0.22347 0.22731 0.22974 0.23138 0.23468 0.23632 0.23886 0.23969 0.24099 0.24477 0.24833 0.24952 0.25192 0.25606 0.25833 0.26143 0.26485 0.26616 0.26784 0.27177 0.27295 0.27415 0.27844 0.28279 0.28385 0.28916 0.29026 0.29249 0.29593 0.29854 0.30132 0.30598 0.30796 0.31028 0.31192 0.31450 0.31843 0.31956 0.33016 0.33070 0.33361 0.33759 0.33821 0.34540 0.34842 0.34946 0.35397 0.35718 0.36096 0.36680 0.36947 0.37212 0.37769 0.38250 0.38541 0.38911 0.39452 0.39710 0.40036 0.40285 0.40629 0.41442 0.41680 0.42699 0.42991 0.43082 0.43793 0.44746 0.44871 0.45167 0.45892 0.46115 0.47015 0.47339 0.47701 0.48184 0.48319 0.49078 0.49507 0.50004 0.50275 0.50755 0.50895 0.51138 0.51459 0.52734 0.52965 0.53257 0.53816 0.54816 0.55282 0.55758 0.56103 0.57230 0.57396 0.58178 0.58508 0.58986 0.59652 0.60434 0.60962 0.61295 0.61712 0.62100 0.62887 0.63314 0.63363 0.63631 0.64332 0.64730 0.65299 0.65819 0.66281 0.66568 0.67223 0.67805 0.68336 0.68399 0.68991 0.69609 0.69760 0.70308 0.70455 0.70759 0.71512 0.71925 0.72332 0.72725 0.73144 0.73651 0.73947 0.74125 0.74759 0.75248 0.75482 0.75990 0.76736 0.77167 0.77614 0.77935 0.78031 0.78613 0.79312 0.79395 0.79954 0.80705 0.81417 0.82031 0.83135 0.83460 0.84931 0.85590 0.86033 0.86586 0.86905 0.87599 0.88289 0.88417 0.89048 0.89996 0.90788 0.91031 0.91242 0.92883 0.93207 0.94259 0.95112 0.95296 0.96037 0.96554 0.97430 0.98079 0.98958 1.00089 1.00646 1.01412 1.02506 1.03286 1.04020 1.04862 1.05198 1.06052 1.06495 1.07003 1.08008 1.08536 1.10221 1.10387 1.10848 1.12377 1.12736 1.13622 1.15106 1.16358 1.16707 1.18825 1.19953 1.20514 1.22323 1.22838 1.23967 1.25005 1.26700 1.27080 1.28099 1.28515 1.30182 1.30779 1.31449 1.31801 1.32348 1.33691 1.34356 1.35999 1.37147 1.37249 1.38058 1.40130 1.40592 1.41285 1.42001 1.42231 1.43677 1.44599 1.45431 1.45997 1.46552 1.47011 1.47869 1.48432 1.48943 1.49226 1.49795 1.50369 1.50815 1.51323 1.52256 1.52884 1.53284 1.53700 1.54414 1.55289 1.55420 1.55731 1.56128 1.56279 1.57451 1.57709 1.58389 1.58738 1.59358 1.60059 1.60609 1.60977 1.62485 1.63228 1.63835 1.63878 1.64779 1.65191 1.65475 1.65817 1.66677 1.67029 1.68025 1.68984 1.69081 1.70795 1.71027 1.71980 1.72800 1.73710 1.73957 1.74562 1.75502 1.77182 1.77438 1.78048 1.79116 1.80281 1.80725 1.81217 1.81435 1.81802 1.82278 1.82889 1.83379 1.84988 1.86846 1.87519 1.87898 1.88566 1.89609 1.89947 1.90921 1.91530 1.92319 1.93098 1.93262 1.95451 1.96931 1.97111 1.97480 1.97987 1.99318 2.00524 2.00964 2.02455 2.02870 2.03685 2.04548 2.05056 2.06190 2.06889 2.07552 2.08400 2.08869 2.09510 2.09970 2.10132 2.11874 2.13310 2.13722 2.15487 2.16600 2.17977 2.18240 2.18960 2.20637 2.21696 2.22223 2.22977 2.24214 2.25887 2.26637 2.26967 2.27391 2.30222 2.30665 2.31840 2.33037 2.34144 2.35367 2.36455 2.37868 2.38683 2.40205 2.40787 2.42693 2.43467 2.44874 2.45718 2.46643 2.48116 2.48961 2.49230 2.50661 2.51147 2.51489 2.52234 2.53201 2.53859 2.55196 2.55388 2.56088 2.57054 2.57709 2.58629 2.59850 2.61495 2.62049 2.62846 2.63776 2.64924 2.65677 2.66715 2.68507 2.68682 2.69806 2.70744 2.70938 2.71360 2.72020 2.72713 2.73136 2.73702 2.75076 2.76073 2.76358 2.77999 2.78993 2.79611 2.80560 2.82261 2.84410 2.84773 2.85320 2.86274 2.86880 2.87804 2.88020 2.89352 2.90027 2.90939 2.91588 2.92930 2.93885 2.94295 2.95502 2.96650 2.96925 2.98093 2.98537 2.99962 3.00649 3.01761 3.03040 3.03449 3.04842 3.06251 3.07407 3.10253 3.13002 3.14225 3.15092 3.16114 3.18807 3.19775 3.21152 3.25366 3.26142 3.33946 3.35061 3.36223 3.38780 3.39613 3.41263 3.42597 3.44598 3.47911 3.49502 3.54172 3.55530 3.57624 3.60046 3.63214 3.65765 3.66719 3.69726 3.70680 3.74079 3.76214 3.76816 3.77190 3.78116 3.79309 3.79557 3.80439 3.81116 3.81662 3.82374 3.84047 3.84183 3.85033 3.86283 3.86899 3.87091 3.88774 3.90301 3.96911 3.97961 4.02459 4.02883 4.03268 4.05167 4.08931 4.11211 4.11491 4.13349 4.17424 4.22929 4.26289 4.27126 4.29191 4.33845 4.39673 4.41967 4.46384 4.59016 4.77476 4.86092 4.87090 4.90758 4.96048 5.03117 5.05985 5.16545 5.28842 5.43469 5.81447 6.34055 6.37830 6.38703 6.39432 6.45330 6.47460 6.58102 6.70677 6.78461 9.80050 23.57179 23.64026 23.73121 23.84818 23.85876 23.90887 23.91617 23.92238 23.92500 23.92961 23.93463 23.98411 23.99396 24.00216 24.02798 24.07467 24.10130 24.11661 24.17899 25.86056 26.22319 26.64945 35.51656 35.57873 35.58846 50.05428 66.77412 66.79506 66.83113 215.79631 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 0.394104 -0.157069 -0.096655 -0.136038 -0.319752 0.418734 0.088677 -0.115853 -0.331071 -0.267184 -0.454100 -1.115242 -0.443215 0.425121 0.307660 1.364360 0.169126 -0.235544 -1.003982 -0.251691 -0.025929 0.327691 -0.662989 -0.625812 -0.730531 -0.108341 -0.260970 0.214794 0.203085 0.182581 0.177275 0.203466 0.210242 0.224784 0.160635 0.204270 0.154071 0.148530 0.146887 0.154091 0.157174 0.152416 0.145715 0.172490 0.234193 0.206797 0.203415 0.189584 -0.00000 1.00329094e+00 -3.58850515e+00 2.09036513e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5501 -9.1211 5.3132 10.8594 -121.2700 -164.5417 -176.9139 -6.3870 12.4730 1.3520 32.9719 -10.2998 -22.6720 -6.3870 12.4730 1.3520 173.8487 -23.2445 16.2900 45.8888 -80.2015 17.3716 22.3213 -22.6651 3.6734 -2.1127 -8718.6698 -3509.3589 -1399.7571 -511.9525 96.2408 73.3302 -19.7845 20.6259 -21.0727 -2133.1627 -1972.2343 -815.2880 8.2155 51.2885 -32.9973 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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) 0 1-A -1736.2879628 3.258E-9 3.489E-6 16.8455824,-7.5167174,-9.328865,12.0751393,-14.8940847,0.3270423 C01 [X(C19H21Cl1F3N3O1)] -0.6242571 0.6421324 4.1775061 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Gaussian 16 GINC-DEPAZ01 APULGAR Optimization isoflucypram CONF88 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:2.6154,-2.5314,-2.1668;-3.1937,1.0404,2.4093;-1.3059,-2.055,-1.5556;-2.7939,-.9368,-2.7377;-1.0562,1.1907,-1.1655;-.1893,.7795,.8944;-4.3175,-.6664,1.3136;-4.202,-1.4398,.2124;-.2642,.1659,2.2058;-.4425,-1.3225,2.3378;.8817,-.691,2.6811;.9771,1.6196,.6061;-1.1765,.7036,-.0367;2.1041,.9268,-.1514;3.3644,1.5505,-.2662;-2.4282,-.0085,.3318;3.6486,2.8907,.4038;1.8861,-.3176,-.7462;-3.0816,-1.0418,-.3844;4.3738,.8804,-.966;-3.2761,.1822,1.401;2.9151,-.9478,-1.4325;4.1881,2.6636,1.8295;4.6008,3.792,-.3958;4.1684,-.3664,-1.5525;-2.6509,-1.7432,-1.6244;-5.4772,-.7613,2.1903;-.7381,.791,2.9553;-.4943,-1.8927,1.4184;-1.0848,-1.6785,3.1346;1.164,-.5948,3.7227;1.7036,-.8594,1.9972;1.3403,1.983,1.567;.6413,2.4872,.0336;2.7047,3.4352,.4875;.9213,-.7998,-.6741;5.3536,1.3321,-1.0622;4.3318,3.6185,2.345;3.5057,2.0536,2.4285;5.1529,2.1474,1.7936;4.2592,3.9185,-1.4271;4.6495,4.7813,.069;5.6195,3.3948,-.4204;4.9655,-.8656,-2.0893;-3.2119,-2.6615,-1.7997;-6.3454,-.3102,1.7073;-5.6711,-1.8123,2.401;-5.2581,-.2364,3.1184; Optimization isoflucypram CONF88 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/CONF88/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 1.771 1.3266 1.3823 1.382 1.2354 1.4497 1.4661 1.3592 1.3506 1.3462 1.4568 1.3304 1.5048 1.5077 1.085 1.5067 1.083 1.0836 1.0834 1.0824 1.5244 1.0896 1.0924 1.4864 1.4108 1.3964 1.525 1.3991 1.4169 1.3779 1.5412 1.5357 1.093 1.3882 1.081 1.4883 1.3931 1.0832 1.3868 1.0947 1.0939 1.0949 1.0938 1.0941 1.0937 1.0828 1.0902 1.0911 1.0893 1.0885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.4876 123.9491 118.3696 110.351 121.4283 128.1511 105.4537 120.2703 119.1046 113.8023 117.2281 116.2087 116.8673 117.3621 117.1342 119.4081 115.0237 116.7891 117.7993 119.0337 117.2669 115.0438 115.1815 106.4326 108.2772 110.083 109.1354 107.4382 122.2224 119.8304 117.9429 119.9982 120.0822 119.9149 121.2798 118.2582 120.4062 127.7613 130.1095 102.0859 110.0108 113.743 108.0873 110.5543 107.7502 106.4349 119.9675 120.5608 119.4712 112.3201 118.4553 129.1524 122.2001 119.8219 117.9779 120.346 129.87 109.7809 119.0454 119.4688 121.4857 110.6755 111.7363 110.3405 108.0894 108.1256 107.7438 111.4177 109.7036 112.0869 108.0527 108.1606 107.2486 118.1664 120.8487 120.9847 105.8053 110.2655 108.5849 111.4807 107.9814 112.4545 109.8857 108.7228 108.7554 110.0509 109.7628 109.6376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -125.5674 -55.2769 87.664 59.583 129.8735 -87.1856 97.0822 -25.2122 -140.4546 -87.7726 149.9329 34.6905 -176.8652 2.3815 8.3275 -172.4258 -0.7443 176.4568 179.6932 0.2676 2.7304 -176.6951 -73.0878 47.4136 166.7432 103.5747 -135.9239 -16.5944 0.9564 178.1502 0.9111 -141.8473 146.5857 3.8273 140.2084 -3.1391 -1.8715 -145.219 -147.1778 -1.0003 -0.617 145.5606 -168.2356 12.5491 -47.922 132.8626 69.7622 -109.4532 50.7404 -126.4269 -128.525 54.3077 2.5217 179.815 -178.2616 -0.9684 -179.8352 -0.1003 0.9488 -179.3163 89.6132 -145.7484 -27.791 -87.6223 37.016 154.9734 0.4197 -179.4701 177.7375 -2.1524 -178.5706 4.6113 -0.7858 -177.604 -1.35 178.004 -179.0601 0.2939 -176.1597 -55.6468 64.2014 57.3851 177.898 -62.2537 -58.5462 61.9667 -178.185 52.5742 172.1818 -68.7909 176.9202 -63.4722 55.5551 -66.3316 53.276 172.3033 179.5248 -0.359 -0.213 179.9032 -133.1961 109.5901 -11.8499 43.4558 -73.7581 164.802 0.158 -179.9999 -179.9502 -0.1081 179.9224 0.0805 -0.1943 179.9639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00156 0.00259 0.00280 0.00320 0.00474 0.00601 0.00666 0.00713 0.00906 0.01153 0.01378 0.01603 0.01637 0.01687 0.01709 0.01891 0.02002 0.02169 0.02253 0.02413 0.02547 0.02628 0.02680 0.02738 0.02829 0.03190 0.03252 0.03420 0.03648 0.04210 0.04396 0.04466 0.04497 0.04577 0.04627 0.04735 0.04954 0.04967 0.05353 0.05521 0.05745 0.05890 0.05937 0.05970 0.06242 0.07053 0.07565 0.09353 0.09624 0.11342 0.11694 0.11834 0.12025 0.12187 0.12416 0.13186 0.13254 0.13882 0.14005 0.14294 0.14908 0.14918 0.15181 0.15269 0.15780 0.15934 0.16961 0.17184 0.17831 0.17874 0.18157 0.18758 0.18976 0.19279 0.19494 0.19613 0.19921 0.20245 0.21485 0.22520 0.22745 0.23477 0.23867 0.24284 0.24428 0.24601 0.25995 0.26204 0.26760 0.26911 0.27907 0.28242 0.29350 0.30156 0.30822 0.32259 0.32586 0.32911 0.33000 0.33049 0.33197 0.33231 0.33596 0.33888 0.34006 0.34115 0.34129 0.34311 0.34465 0.34545 0.34762 0.35118 0.35345 0.35452 0.35476 0.35757 0.35879 0.36051 0.36220 0.36717 0.37180 0.37924 0.38430 0.40232 0.41141 0.41780 0.43714 0.45336 0.46330 0.46908 0.47557 0.48248 0.50343 0.55496 0.56209 0.59465 0.74535 Angle between quadratic step and forces= 76.45 degrees. 1 2 0.00015645 0.00000002 0.00000001 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 3.34680 2.50693 2.61221 2.61167 2.33452 2.73963 2.77048 2.56848 2.55221 2.54401 2.75303 2.51416 2.84369 2.84910 2.05034 2.84731 2.04661 2.04773 2.04736 2.04544 2.88071 2.05904 2.06431 2.80893 2.66604 2.63883 2.88190 2.64397 2.67756 2.60382 2.91237 2.90201 2.06547 2.62327 2.04289 2.81255 2.63254 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0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00023 0.00023 0.00020 0.00019 0.00019 0.00016 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 3.34680 2.50693 2.61225 2.61164 2.33452 2.73963 2.77047 2.56849 2.55221 2.54401 2.75303 2.51416 2.84369 2.84910 2.05034 2.84731 2.04661 2.04773 2.04736 2.04544 2.88072 2.05904 2.06430 2.80893 2.66604 2.63882 2.88189 2.64396 2.67757 2.60382 2.91238 2.90201 2.06547 2.62327 2.04289 2.81255 2.63254 2.04691 2.62072 2.06864 2.06716 2.06897 2.06694 2.06753 2.06680 2.04627 2.06026 2.06195 2.05850 2.05704 2.05056 2.16331 2.06594 1.92599 2.11933 2.23666 1.84052 2.09911 2.07877 1.98623 2.04602 2.02822 2.03971 2.04836 2.04438 2.08406 2.00754 2.03834 2.05601 2.07751 2.04671 2.00789 2.01031 1.85760 1.88979 1.92132 1.90476 1.87515 2.13319 2.09143 2.05850 2.09436 2.09584 2.09291 2.11673 2.06399 2.10149 2.22983 2.27087 1.78173 1.92005 1.98519 1.88648 1.92953 1.88060 1.85764 2.09383 2.10418 2.08517 1.96035 2.06743 2.25414 2.13279 2.09129 2.05910 2.10043 2.26667 1.91604 2.07774 2.08512 2.12032 1.93165 1.95017 1.92580 1.88652 1.88715 1.88048 1.94461 1.91469 1.95628 1.88588 1.88776 1.87184 2.06240 2.10921 2.11158 1.84664 1.92448 1.89515 1.94573 1.88465 1.96269 1.91785 1.89759 1.89814 1.92075 1.91571 1.91355 -2.19147 -0.96467 1.53013 1.03997 2.26678 -1.52161 1.69442 -0.44004 -2.45139 -1.53187 2.61686 0.60550 -3.08686 0.04156 0.14532 -3.00944 -0.01300 3.07991 3.13623 0.00468 0.04746 -3.08408 -1.27540 0.82774 2.91046 1.80814 -2.37190 -0.28918 0.01669 3.10927 0.01590 -2.47569 2.55840 0.06680 2.44712 -0.05477 -0.03265 -2.53454 -2.56876 -0.01749 -0.01078 2.54048 -2.93642 0.21889 -0.83654 2.31877 1.21743 -1.91045 0.88554 -2.20660 -2.24321 0.94784 0.04407 3.13842 -3.11122 -0.01687 -3.13876 -0.00179 0.01654 -3.12968 1.56399 -2.54386 -0.48510 -1.52935 0.64599 2.70474 0.00730 -3.13236 3.10208 -0.03759 -3.11662 0.08054 -0.01371 -3.09973 -0.02357 3.10673 -3.12518 0.00512 -3.07455 -0.97120 1.12054 1.00158 3.10493 -1.08651 -1.02181 1.08154 -3.10989 0.91760 3.00514 -1.20062 3.08783 -1.10781 0.96961 -1.15771 0.92984 3.00725 3.13329 -0.00627 -0.00372 3.13990 -2.32448 1.91294 -0.20662 0.75864 -1.28713 2.87649 0.00275 3.14159 -3.14073 -0.00189 3.14026 0.00142 -0.00337 3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000840 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.738910e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.771 1.3266 1.3823 1.382 1.2354 1.4497 1.4661 1.3592 1.3506 1.3462 1.4568 1.3304 1.5048 1.5077 1.085 1.5067 1.083 1.0836 1.0834 1.0824 1.5244 1.0896 1.0924 1.4864 1.4108 1.3964 1.525 1.3991 1.4169 1.3779 1.5412 1.5357 1.093 1.3882 1.081 1.4883 1.3931 1.0832 1.3868 1.0947 1.0939 1.0949 1.0938 1.0941 1.0937 1.0828 1.0902 1.0911 1.0893 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 117.4876 123.9491 118.3696 110.351 121.4283 128.1511 105.4537 120.2703 119.1046 113.8023 117.2281 116.2087 116.8673 117.3621 117.1342 119.4081 115.0237 116.7891 117.7993 119.0337 117.2669 115.0438 115.1815 106.4326 108.2772 110.083 109.1354 107.4382 122.2224 119.8304 117.9429 119.9982 120.0822 119.9149 121.2798 118.2582 120.4062 127.7613 130.1095 102.0859 110.0108 113.743 108.0873 110.5543 107.7502 106.4349 119.9675 120.5608 119.4712 112.3201 118.4553 129.1524 122.2001 119.8219 117.9779 120.346 129.87 109.7809 119.0454 119.4688 121.4857 110.6755 111.7363 110.3405 108.0894 108.1256 107.7438 111.4177 109.7036 112.0869 108.0527 108.1606 107.2486 118.1664 120.8487 120.9847 105.8053 110.2655 108.5849 111.4807 107.9814 112.4545 109.8857 108.7228 108.7554 110.0509 109.7628 109.6376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -125.5674 -55.2769 87.664 59.583 129.8735 -87.1856 97.0822 -25.2122 -140.4546 -87.7726 149.9329 34.6905 -176.8652 2.3815 8.3275 -172.4258 -0.7443 176.4568 179.6932 0.2676 2.7304 -176.6951 -73.0878 47.4136 166.7432 103.5747 -135.9239 -16.5944 0.9564 178.1502 0.9111 -141.8473 146.5857 3.8273 140.2084 -3.1391 -1.8715 -145.219 -147.1778 -1.0003 -0.617 145.5606 -168.2356 12.5491 -47.922 132.8626 69.7622 -109.4532 50.7404 -126.4269 -128.525 54.3077 2.5217 179.815 -178.2616 -0.9684 -179.8352 -0.1003 0.9488 -179.3163 89.6132 -145.7484 -27.791 -87.6223 37.016 154.9734 0.4197 -179.4701 177.7375 -2.1524 -178.5706 4.6113 -0.7858 -177.604 -1.35 178.004 -179.0601 0.2939 -176.1597 -55.6468 64.2014 57.3851 177.898 -62.2537 -58.5462 61.9667 -178.185 52.5742 172.1818 -68.7909 176.9202 -63.4722 55.5551 -66.3316 53.276 172.3033 179.5248 -0.359 -0.213 179.9032 -133.1961 109.5901 -11.8499 43.4558 -73.7581 164.802 0.158 180.0001 -179.9502 -0.1081 179.9224 0.0805 -0.1943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2791.5563794128 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 -0.0581612681 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.212391 0.000000 3.997178 5.372627 0.000000 5.668233 5.528150 2.204887 0.000000 5.323315 4.167796 3.278623 3.165107 0.000000 5.310280 3.374807 3.909448 4.787697 2.272475 0.000000 7.978517 2.318793 4.385209 4.336756 4.497930 4.394195 0.000000 7.302723 3.463294 3.448444 3.307420 4.326079 4.636037 1.350573 0.000000 5.889557 3.063973 4.490598 5.661548 3.611556 1.449749 4.232986 4.696627 0.000000 5.577046 3.627277 4.054675 5.606946 4.355007 2.562353 4.061410 4.320284 1.504815 0.000000 5.467650 4.436192 4.959430 6.552358 4.700280 2.549744 5.376096 5.700823 1.507679 1.506732 0.000000 5.253927 4.580651 4.836104 5.651262 2.730744 1.466074 5.810313 6.028162 2.492623 3.697292 3.106974 0.000000 5.420451 3.188242 3.151767 3.549984 1.235375 1.359181 3.683206 3.716176 2.479918 3.206501 3.683349 2.427016 0.000000 4.035197 5.885272 4.742537 5.844025 3.329518 2.524882 6.776597 6.745454 3.427003 4.211999 3.483487 1.524407 3.290229 0.000000 4.564550 7.101159 6.039359 7.086537 4.525435 3.817056 8.149985 8.149957 4.603771 5.433923 4.458108 2.542582 4.624900 1.410806 0.000000 6.168131 2.449900 3.001647 3.227581 2.358491 2.439312 2.228547 2.282439 2.867935 3.113427 4.115843 3.784443 1.486424 4.652968 6.028419 0.000000 6.088860 7.366337 7.269559 8.125550 5.242887 4.407655 8.771584 8.967889 5.097282 6.182956 5.066601 2.965405 5.315972 2.559361 1.525034 6.733362 0.000000 2.729630 6.132348 3.723305 5.123653 3.332886 2.864006 6.545993 6.264531 3.684040 3.992954 3.590969 2.531353 3.305464 1.396406 2.430085 4.457694 3.836892 0.000000 6.152362 3.486079 2.356097 2.373106 3.113932 3.649392 2.133466 1.330435 4.013140 3.801819 5.022751 4.953511 2.607018 5.551707 6.948700 1.416905 7.834638 5.033259 0.000000 4.021718 8.287578 6.420524 7.603704 5.442478 4.928738 9.117438 8.961946 5.664049 6.242134 5.288204 3.815107 5.630323 2.411846 1.399128 6.981464 2.538336 2.769787 7.721096 0.000000 7.402892 1.326609 4.198588 4.314345 3.540098 3.184662 1.346231 2.213821 3.117618 3.342286 4.437142 4.559388 2.597503 5.649017 6.981983 1.377883 7.502180 5.613311 2.173415 8.038084 0.000000 1.771050 7.485295 4.365548 5.856260 4.518406 4.246813 7.741533 7.321311 4.958411 5.062546 4.595979 3.808356 4.627850 2.411124 2.793543 5.704904 4.317900 1.388172 6.088320 2.384923 6.901966 0.000000 6.740302 7.580350 7.994273 9.086812 6.216261 4.856501 9.148837 9.478800 5.118936 6.131098 4.786540 3.591237 6.008606 3.359034 2.511863 7.290986 1.541162 4.562979 8.454575 3.320964 7.877544 5.030297 0.000000 6.860327 8.728878 8.391785 9.084465 6.273788 5.803848 10.116126 10.258254 6.601924 7.685430 6.587582 4.342141 6.560843 3.808190 2.563189 8.023691 1.535677 4.937707 9.076602 2.975613 8.849004 5.136418 2.528908 0.000000 2.734317 8.477914 5.728863 7.085439 5.465433 5.127359 8.961908 8.621587 5.835777 6.108134 5.369508 4.334527 5.657822 2.810148 2.444482 6.869776 3.834784 2.421005 7.374495 1.393080 8.027781 1.386825 4.540823 4.337906 0.000000 5.352492 4.930913 1.382324 1.382037 3.370737 4.332238 3.545303 2.423256 4.900150 4.555539 5.667797 5.426445 3.268278 5.648825 6.991188 2.624070 8.079023 4.836140 1.488338 7.527458 3.640254 5.625794 8.838634 9.205172 6.957273 0.000000 9.359877 2.916917 5.753660 5.613896 5.883618 5.658206 1.456840 2.449150 5.294802 5.067982 6.378152 7.059475 5.059719 8.112295 9.463187 3.649254 9.990453 7.939674 3.527979 10.473691 2.521465 9.142757 10.260505 11.357187 10.353837 4.848115 0.000000 6.965679 2.527837 5.363814 6.294582 4.152370 2.132751 4.198981 4.949618 1.084994 2.221649 2.212511 3.024465 3.025174 4.212894 5.271222 3.221537 5.492072 4.670896 4.472671 6.443298 3.037738 5.968510 5.389074 6.981407 6.762721 5.572706 5.045137 0.000000 4.788723 4.107486 3.087095 4.845134 4.062047 2.740071 4.016482 3.925210 2.215954 1.083021 2.220731 3.893700 3.053418 4.143153 5.439000 2.910513 6.408875 3.582333 3.266295 6.088769 3.470469 4.543636 6.546247 7.846455 5.735566 3.732629 5.167717 3.102206 0.000000 6.521067 3.516452 4.710533 6.160773 5.169569 3.444101 3.845894 4.279427 2.222074 1.083613 2.246747 4.639181 3.967306 5.268282 6.464305 3.528363 7.123205 5.073432 4.095889 7.291008 3.356972 6.114926 6.954180 8.643839 7.161517 5.010551 4.585399 2.500108 1.827562 0.000000 6.367301 4.836141 6.007743 7.584062 5.657884 3.423258 5.988013 6.467662 2.217950 2.242440 1.083417 3.827672 4.614784 4.266992 5.035356 4.974501 5.416322 4.535330 5.923956 5.870409 5.070369 5.455914 4.831795 6.929414 6.075018 6.668125 6.817743 2.475373 3.121518 2.564646 0.000000 4.578868 5.268966 4.807201 6.530885 4.671452 2.735850 6.062864 6.196672 2.228646 2.221751 1.082402 2.934004 3.856754 2.822716 3.699893 4.535326 4.515036 2.802417 5.348211 4.351721 5.122280 3.638547 4.314256 5.979660 4.349623 5.732267 7.184019 3.099003 2.496617 3.120833 1.827078 0.000000 5.995595 4.706884 5.749661 6.644319 3.719848 2.059216 6.252575 6.653429 2.506911 3.833953 2.932894 1.089595 3.246984 2.156789 2.764898 4.437698 2.739598 3.307825 5.701795 4.102886 4.957995 4.479647 2.939765 4.213754 4.821759 6.324516 7.375474 2.769161 4.290552 4.663164 3.364983 2.897700 0.000000 5.824567 4.737496 5.191236 5.586113 2.449531 2.084992 6.014449 6.237898 3.305579 4.582324 4.143386 1.092383 2.547689 2.146824 2.895264 3.967251 3.056795 3.166175 5.146692 4.184789 4.746461 4.372582 3.979455 4.191003 4.806196 5.611076 7.255311 3.649127 4.731879 5.472508 4.835361 4.022946 1.758949 0.000000 6.530967 6.649721 7.099382 7.729828 4.681232 3.948838 8.174168 8.458371 4.738713 5.997020 5.016026 2.508969 4.774939 2.657185 2.134333 6.182989 1.092998 4.034271 7.367792 3.380154 6.869232 4.789762 2.144041 2.121962 4.555898 7.743262 9.351612 4.993484 6.283805 6.893256 5.392643 4.661043 2.266195 2.315635 0.000000 2.845418 5.461386 2.704254 4.251995 2.848557 2.487547 5.604835 5.238721 3.260672 3.347368 3.357252 2.737828 2.658460 2.157248 3.414532 3.585686 4.713807 1.081050 4.020648 3.850690 4.784232 2.138299 5.379168 5.890767 3.391631 3.814911 7.010487 4.296213 2.752653 4.393554 4.408261 2.784197 3.597559 3.374006 4.739739 0.000000 4.862521 9.229926 7.487621 8.621813 6.412135 5.903956 10.157189 10.030834 6.602983 7.225066 6.172774 4.692463 6.639931 3.398925 2.153643 8.018474 2.735879 3.852821 8.788992 1.083180 9.047711 3.358761 3.390160 2.657473 2.128320 8.593288 11.500693 7.317259 7.123897 8.254072 6.645305 5.242656 4.841784 4.974003 3.720393 4.933613 0.000000 7.818190 7.955095 8.898738 9.867122 6.873725 5.532116 9.707497 10.146978 5.750095 6.870824 5.530653 4.274723 6.671632 4.294137 3.468591 7.931301 2.182848 5.570451 9.172055 4.296710 8.401181 6.093334 1.094676 2.759401 5.576464 9.657256 10.743498 5.837091 7.383963 7.617166 5.448366 5.203907 3.497043 4.499115 2.476187 6.345750 4.228609 0.000000 6.552160 6.775580 7.476946 8.678481 5.871271 4.198716 8.357288 8.747792 4.221995 5.195641 3.805499 3.146886 5.460983 3.144745 2.744860 6.622614 2.195552 4.280641 7.802941 3.694851 7.109905 4.925906 1.093892 3.492520 4.705678 8.291260 9.416599 4.458908 5.709004 5.958143 3.764587 3.452408 2.331556 3.758722 2.513547 4.944391 4.014967 1.771592 0.000000 6.634347 8.442190 8.402022 9.653836 6.944400 5.587374 9.891303 10.143169 5.782900 6.606486 5.204585 4.373338 6.745101 3.816786 2.792484 8.016115 2.178742 4.816496 9.095167 3.134871 8.664018 4.999617 1.094852 2.793393 4.299368 9.365857 11.028027 6.155838 6.953688 7.439426 5.210778 4.580447 3.822931 4.854680 3.059162 5.716853 2.976670 1.772775 1.767850 0.000000 6.697055 8.862640 8.165143 8.662411 5.980148 5.918762 10.104104 10.148491 6.909515 7.984280 7.037916 4.493435 6.466523 3.901512 2.784926 7.952096 2.186635 4.902989 8.920681 3.075047 8.873498 5.048555 3.490729 1.093776 4.287692 8.935490 11.392219 7.345757 8.028846 8.982969 7.514636 6.409828 4.607667 4.155900 2.513118 5.828463 2.832028 3.784715 4.348687 3.782668 0.000000 7.912771 8.999254 9.210927 9.796839 6.853523 6.333209 10.565710 10.820004 7.071966 8.266356 7.139001 4.875575 7.112056 4.624315 3.493131 8.550123 2.165247 5.856555 9.689351 4.045273 9.259662 6.171369 2.792280 1.094092 5.418433 9.936422 11.737532 7.299310 8.533543 9.165634 7.375631 6.649388 4.585318 4.618415 2.401973 6.752817 3.697630 2.575493 3.783630 3.188302 1.770614 0.000000 6.869791 9.551014 8.885381 9.742546 7.069479 6.504620 10.874020 10.965222 7.206982 8.161390 6.982796 5.075089 7.319524 4.303580 2.917297 8.770002 2.194895 5.274996 9.766937 2.858594 9.631714 5.215022 2.765018 1.093702 4.187318 9.810589 12.133609 7.654699 8.289538 9.128168 7.275464 6.267173 4.924859 5.080575 3.053203 6.303327 2.176546 3.058694 3.792465 2.583659 1.771507 1.761492 0.000000 2.881632 9.510031 6.405453 7.786695 6.429767 6.178960 9.889024 9.469448 6.845486 7.003837 6.282057 5.417359 6.663271 3.892982 3.424071 7.827001 4.696632 3.403851 8.227541 2.158756 9.011283 2.154531 5.330640 4.969305 1.082838 7.680814 11.286006 7.792495 6.570196 8.034656 6.949998 5.228704 5.884254 5.869084 5.499752 4.285099 2.456632 6.338086 5.573315 4.918260 4.881039 6.053502 4.622043 0.000000 5.840300 5.605302 2.014965 2.007226 4.459695 5.313633 3.859416 2.553699 5.720711 5.155655 6.381045 6.454708 4.309827 6.622158 7.958617 3.492241 9.096619 5.709075 2.154837 8.413213 4.281937 6.372702 9.812611 10.230176 7.732882 1.090243 4.966090 6.375668 4.281702 5.462457 7.342767 6.467288 7.323126 6.687081 8.798079 4.670748 9.479412 10.654770 9.232270 10.295975 9.962519 10.985816 10.796934 8.377241 0.000000 10.011968 3.500046 6.252027 5.724048 6.203407 6.304499 2.096273 2.846940 6.120160 6.022169 7.302342 7.652227 5.548600 8.739573 10.081545 4.162695 10.574802 8.589465 3.945057 11.111498 3.123617 9.799134 10.945952 11.877325 11.007766 5.177276 1.091137 5.849080 6.068283 5.619913 7.780393 8.072931 8.021767 7.709800 9.870168 7.662681 12.134003 11.394932 10.156384 11.758393 11.839105 12.226845 12.704852 11.943991 5.258043 0.000000 9.489411 3.778286 5.896524 5.954134 6.560197 6.248028 2.080330 2.662161 5.760714 5.251860 6.653932 7.694063 5.698542 8.629723 10.003141 4.248780 10.628493 8.321762 3.880497 10.931016 3.273228 9.442825 10.842723 12.030894 10.702233 5.033018 1.089311 5.605224 5.269905 4.646532 7.067406 7.446953 8.016220 7.996046 10.067348 7.344517 11.976014 11.382225 9.957888 11.541591 12.087494 12.467107 12.749575 11.584299 4.941179 1.786674 0.000000 9.756697 2.528852 6.385423 6.391956 6.168074 5.627758 2.080161 3.317887 5.092551 4.997918 6.172128 6.973868 5.243817 8.139264 9.433800 3.978168 9.822359 8.122979 4.201890 10.521553 2.655769 9.381856 9.965096 11.214995 10.521141 5.618088 1.088536 4.638167 5.322384 4.415479 6.460489 7.078891 7.132463 7.192855 9.154711 7.272302 11.512867 10.364629 9.084327 10.762363 11.335977 11.516835 12.001305 11.490762 5.852844 1.782892 1.780029 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:-2.0729,3.5387,1.062;3.2087,-2.6409,-.1043;1.6454,2.4976,.0288;2.6267,2.5392,-1.9452;.6373,.0774,-1.9399;.1912,-1.1301,-.0672;4.5684,-.7711,.0745;4.5039,.5709,-.0636;.5967,-1.7093,1.1985;1.1623,-.8361,2.2857;-.2192,-1.4191,2.4326;-1.1779,-1.3899,-.5226;1.0294,-.4521,-.8949;-2.1849,-.2885,-.2117;-3.5655,-.5284,-.3751;2.4587,-.3427,-.5017;-4.0861,-1.8954,-.8063;-1.7419,.9637,.2193;3.2488,.8306,-.4203;-4.4578,.5068,-.0755;3.3679,-1.3259,-.1773;-2.6611,1.9638,.505;-4.3515,-2.7734,.4322;-5.335,-1.8286,-1.6974;-4.0251,1.7552,.3661;2.8453,2.2504,-.6115;5.8223,-1.4431,.3883;.9942,-2.7151,1.1124;1.2313,.2241,2.0758;1.976,-1.2403,2.8763;-.3724,-2.2415,3.1212;-1.0568,-.7403,2.336;-1.4871,-2.3231,-.0527;-1.1538,-1.5589,-1.6016;-3.3085,-2.3829,-1.3999;-.6858,1.1623,.3375;-5.5237,.3475,-.1837;-4.6608,-3.78,.1333;-3.4619,-2.8645,1.0623;-5.1497,-2.3389,1.0427;-5.1801,-1.1651,-2.5531;-5.569,-2.8265,-2.0801;-6.2135,-1.4775,-1.1486;-4.7351,2.541,.5919;3.5913,2.9499,-.2336;6.4741,-1.4402,-.4869;6.3029,-.919,1.2135;5.6058,-2.4685,.6826; 0.2702852 0.1162987 0.0950801 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= 1.18D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 8.40D-07 NBFU= 724 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= 745 739 739 745 745 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.28796276395 -1736.28796276409 -0.000000000146 -1736.28796276 2 1.730112943484e+03 -9.662571366283e+03 3.404672524328e+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. 14907 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= 760000000 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= 6.45D-14 1.00D-09 XBig12= 2.63D+02 6.86D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.45D-14 1.00D-09 XBig12= 5.69D+01 1.70D+00. 144 vectors produced by pass 2 Test12= 6.45D-14 1.00D-09 XBig12= 6.74D-01 9.97D-02. 144 vectors produced by pass 3 Test12= 6.45D-14 1.00D-09 XBig12= 3.41D-03 4.20D-03. 144 vectors produced by pass 4 Test12= 6.45D-14 1.00D-09 XBig12= 8.05D-06 1.94D-04. 127 vectors produced by pass 5 Test12= 6.45D-14 1.00D-09 XBig12= 1.39D-08 7.66D-06. 47 vectors produced by pass 6 Test12= 6.45D-14 1.00D-09 XBig12= 1.80D-11 2.96D-07. 3 vectors produced by pass 7 Test12= 6.45D-14 1.00D-09 XBig12= 2.24D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 897 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.968 7.902 365.988 15.852 8.314 272.384 413.655 7.760 412.660 16.918 10.451 309.502 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT191825.200S 2022-01-14T00:12:18.000 -101.55284 -24.73607 -24.69607 -24.69240 -19.10261 -14.42036 -14.36029 -14.35924 -10.34642 -10.31590 -10.29379 -10.23399 -10.22926 -10.21785 -10.21651 -10.21177 -10.20383 -10.19233 -10.18446 -10.18113 -10.18032 -10.17758 -10.17716 -10.17696 -10.17582 -10.15546 -10.15291 -9.46747 -7.23185 -7.22242 -7.22210 -1.28129 -1.25957 -1.20270 -1.08656 -1.05440 -0.95740 -0.89237 -0.87973 -0.85605 -0.84607 -0.82493 -0.79456 -0.77614 -0.75906 -0.73095 -0.71908 -0.69488 -0.68124 -0.65387 -0.64041 -0.62990 -0.62243 -0.60862 -0.60311 -0.59084 -0.56637 -0.56412 -0.55561 -0.54688 -0.54227 -0.53001 -0.51158 -0.50976 -0.49837 -0.49247 -0.48938 -0.47522 -0.46700 -0.45812 -0.45342 -0.44678 -0.44389 -0.43748 -0.43513 -0.43183 -0.43067 -0.42450 -0.41663 -0.41518 -0.40964 -0.40453 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2.84410 2.84773 2.85320 2.86274 2.86880 2.87804 2.88020 2.89352 2.90027 2.90939 2.91588 2.92930 2.93885 2.94295 2.95502 2.96650 2.96925 2.98093 2.98537 2.99962 3.00649 3.01761 3.03040 3.03449 3.04842 3.06251 3.07407 3.10253 3.13002 3.14225 3.15092 3.16114 3.18807 3.19775 3.21152 3.25366 3.26142 3.33946 3.35061 3.36223 3.38780 3.39613 3.41263 3.42597 3.44598 3.47911 3.49502 3.54172 3.55530 3.57624 3.60046 3.63214 3.65765 3.66719 3.69726 3.70680 3.74079 3.76214 3.76816 3.77190 3.78116 3.79309 3.79557 3.80439 3.81116 3.81662 3.82374 3.84047 3.84183 3.85033 3.86283 3.86899 3.87091 3.88774 3.90301 3.96911 3.97961 4.02459 4.02883 4.03268 4.05167 4.08931 4.11211 4.11491 4.13349 4.17424 4.22929 4.26289 4.27126 4.29191 4.33845 4.39673 4.41967 4.46384 4.59016 4.77476 4.86092 4.87090 4.90758 4.96048 5.03117 5.05985 5.16545 5.28842 5.43469 5.81447 6.34055 6.37830 6.38703 6.39432 6.45330 6.47460 6.58102 6.70677 6.78461 9.80050 23.57179 23.64026 23.73121 23.84818 23.85876 23.90887 23.91617 23.92238 23.92500 23.92961 23.93463 23.98411 23.99396 24.00216 24.02798 24.07467 24.10130 24.11661 24.17899 25.86056 26.22319 26.64945 35.51656 35.57873 35.58846 50.05428 66.77412 66.79506 66.83113 215.79631 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 0.394105 -0.157069 -0.096655 -0.136038 -0.319752 0.418734 0.088677 -0.115853 -0.331071 -0.267184 -0.454100 -1.115242 -0.443215 0.425121 0.307660 1.364360 0.169126 -0.235544 -1.003982 -0.251691 -0.025929 0.327691 -0.662989 -0.625812 -0.730531 -0.108341 -0.260970 0.214794 0.203085 0.182581 0.177275 0.203466 0.210242 0.224784 0.160635 0.204270 0.154071 0.148530 0.146887 0.154091 0.157174 0.152416 0.145715 0.172490 0.234193 0.206797 0.203415 0.189584 -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 0.394105 -0.157069 -0.096655 -0.136038 -0.319752 0.418734 0.088677 -0.115853 -0.116277 0.118481 -0.073360 -0.680216 -0.443215 0.425121 0.307660 1.364360 0.329760 -0.031275 -1.003982 -0.097620 -0.025929 0.327691 -0.213481 -0.170506 -0.558041 0.125852 0.338827 -0.00000 1.00329116e+00 -3.58850535e+00 2.09036507e+00 3.92967918e+02 7.90157577e+00 3.65988479e+02 1.58524748e+01 8.31449225e+00 2.72384358e+02 -6.4725 -0.0004 0.0003 0.0013 4.1482 7.7221 22.2100 23.3375 31.7269 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 18.1598 23.1374 31.6539 49.5095 54.7567 66.1286 70.7778 74.1418 75.8348 82.5620 96.8719 114.2049 124.6117 134.8646 159.3755 177.1993 181.7796 192.5523 208.3987 233.8063 244.4814 269.3743 276.5891 278.9047 285.6732 292.9907 323.4725 356.2216 373.2506 393.3322 404.9252 408.5394 421.6632 448.7036 467.2902 471.0713 513.3997 531.2342 557.0836 570.0280 584.9788 615.5160 637.1821 646.6958 677.5065 693.7732 718.6691 738.4689 750.7100 758.9053 782.5182 790.6428 832.0937 845.2977 853.7301 869.2729 882.6291 903.9697 933.1701 942.6762 944.6690 963.8788 970.2042 971.5851 972.2667 1003.3935 1049.5674 1056.2540 1077.0615 1077.9393 1082.1481 1087.9573 1103.3500 1122.7763 1131.4014 1138.8449 1146.1114 1154.4581 1176.3522 1188.2575 1200.5987 1205.6622 1241.6412 1242.9410 1268.3951 1295.8685 1298.7970 1304.9266 1330.3793 1344.7542 1354.7115 1369.4561 1383.2710 1390.8873 1395.8452 1405.4713 1416.4257 1429.6983 1435.5912 1448.2698 1455.0590 1462.2150 1471.0458 1473.1912 1476.5069 1487.4600 1488.5459 1491.4779 1494.5851 1500.6316 1514.0107 1524.3191 1551.5215 1602.0441 1612.3089 1630.6925 1641.4465 3013.6975 3023.0965 3044.8854 3060.8570 3062.5017 3078.2542 3083.8028 3086.1470 3091.1334 3116.1952 3127.5884 3127.6285 3132.6574 3140.6639 3140.7388 3163.8278 3183.0452 3199.9564 3212.8364 3213.2982 3225.9009 5.8394 7.2841 7.6463 5.9358 8.2704 2.1734 5.0340 2.0617 2.7725 2.7464 3.8779 6.3579 6.4802 5.5261 3.6229 4.7350 5.7286 3.3680 4.0597 4.5833 1.2801 1.5225 2.4130 4.3224 4.8029 3.3014 4.8215 4.2878 4.2150 4.4414 4.2422 3.6175 3.6100 4.8961 3.8127 7.0818 3.9185 5.0027 5.5020 4.1500 4.3414 4.3530 3.8453 5.8789 8.9865 5.3466 8.6598 3.3186 5.0230 4.2765 2.0755 2.4296 1.4148 1.5375 1.7020 4.6486 1.8541 2.7347 5.2523 1.2224 3.2056 3.2239 1.4467 1.5488 8.5693 3.0620 3.5169 1.2871 1.7950 2.7744 1.3271 2.1062 2.5933 2.1646 2.3951 1.1932 1.5349 2.4590 1.9483 1.3679 1.8094 1.9615 2.5659 3.6532 2.0879 3.6929 4.0222 1.6536 1.3797 1.8916 1.1672 1.5598 1.5522 1.5112 1.3056 1.4528 1.2721 2.4490 2.3244 1.5706 1.0958 1.5511 1.1781 1.3412 1.0900 1.1310 1.1343 1.0829 1.3926 1.0840 2.1899 6.7227 3.8169 6.7191 9.7826 6.0918 8.7291 1.0347 1.0353 1.0840 1.0652 1.0331 1.1027 1.1020 1.1016 1.1019 1.0986 1.0644 1.0780 1.0598 1.0877 1.1045 1.1060 1.0883 1.0953 1.0907 1.1198 1.1163 0.0011 0.0023 0.0045 0.0086 0.0146 0.0056 0.0149 0.0067 0.0094 0.0110 0.0214 0.0489 0.0593 0.0592 0.0542 0.0876 0.1115 0.0736 0.1039 0.1476 0.0451 0.0651 0.1088 0.1981 0.2309 0.1670 0.2972 0.3206 0.3460 0.4048 0.4098 0.3557 0.3782 0.5808 0.4905 0.9259 0.6085 0.8318 1.0060 0.7945 0.8753 0.9717 0.9198 1.4486 2.4303 1.5162 2.6352 1.0663 1.6679 1.4511 0.7488 0.8948 0.5771 0.6473 0.7309 2.0696 0.8510 1.3166 2.6948 0.6400 1.6855 1.7647 0.8024 0.8614 4.7727 1.8163 2.2826 0.8461 1.2269 1.8994 0.9156 1.4688 1.8601 1.6077 1.8064 0.9118 1.1879 1.9309 1.5885 1.1379 1.5366 1.6800 2.3307 3.3252 1.9791 3.6538 3.9975 1.6590 1.4387 2.0155 1.2621 1.7235 1.7498 1.7225 1.4988 1.6908 1.5037 2.9494 2.8224 1.9410 1.3669 1.9539 1.5021 1.7150 1.4001 1.4744 1.4808 1.4193 1.8328 1.4382 2.9575 9.2034 5.4134 10.1603 14.9831 9.5443 13.8571 5.5368 5.5745 5.9216 5.8798 5.7087 6.1561 6.1745 6.1817 6.2031 6.2855 6.1345 6.2129 6.1279 6.3212 6.4194 6.5230 6.4966 6.6078 6.6334 6.8121 6.8446 1.0254 1.3219 0.5150 2.4415 4.6439 1.2804 0.1202 0.0620 0.4844 0.1969 0.2289 2.0186 1.9826 1.0801 3.8181 2.2412 3.6076 0.6301 0.6677 6.7706 0.9418 1.3755 1.3057 7.4353 0.1740 3.3051 3.0891 15.6005 1.1142 7.2996 4.3977 8.8560 14.2599 9.5539 2.1136 5.9084 21.3904 1.6925 8.8301 16.7701 45.1881 30.4745 39.8277 6.4650 2.4180 26.5488 4.6160 0.5755 20.4837 42.4150 18.5705 13.0110 45.6514 13.3380 29.9622 31.6307 31.3390 7.4807 9.3351 5.6401 21.9956 16.3881 0.2949 6.0968 333.8582 28.0209 153.7754 32.7613 16.9330 69.4755 2.5361 16.4738 37.5370 16.4309 67.9652 17.2271 15.7514 15.9252 0.5517 2.1856 4.8583 7.5721 11.0031 99.3596 38.3954 8.2155 92.1692 1.4436 3.1742 169.6835 9.0016 22.2662 61.6155 49.6444 12.3951 72.9398 9.9500 128.0739 82.0837 36.4431 2.7776 63.1050 13.7516 137.0626 24.1813 7.8041 12.1670 9.9701 30.8196 9.2552 56.5562 100.7763 220.0162 23.9047 246.7197 66.0663 719.8935 43.3095 41.2930 9.0483 21.6340 29.4453 15.3361 59.6658 90.8346 71.2786 8.8108 1.6718 29.8945 6.6064 20.2756 10.0589 2.0661 7.1314 5.2414 1.1733 1.8140 10.4509 0.03 -0.05 0.15 0.03 0.01 0.10 -0.05 -0.00 -0.11 -0.08 -0.08 -0.13 -0.06 -0.08 0.04 0.00 -0.03 0.08 0.00 0.04 -0.02 -0.02 0.04 -0.08 0.04 0.00 0.08 0.05 0.03 0.05 0.06 0.02 0.10 -0.01 -0.05 0.12 -0.02 -0.04 0.04 0.01 -0.02 0.06 0.01 0.03 -0.05 -0.02 -0.01 0.01 0.01 0.05 -0.11 0.02 -0.04 0.12 -0.03 0.00 -0.06 0.02 0.05 -0.11 0.01 0.01 0.03 0.02 -0.02 0.07 -0.11 0.04 -0.14 0.08 0.09 -0.20 0.03 0.03 -0.05 -0.05 -0.01 -0.12 0.02 0.08 -0.01 0.05 0.00 0.10 0.03 0.03 0.03 0.07 0.06 0.04 0.09 0.03 0.12 0.05 0.00 0.10 -0.01 -0.01 0.18 -0.02 -0.11 0.13 0.04 0.03 -0.05 0.01 -0.08 0.21 0.03 0.09 -0.20 -0.12 0.06 -0.17 -0.16 0.00 -0.07 -0.14 0.06 -0.19 0.16 0.10 -0.18 0.08 0.10 -0.23 0.05 0.12 -0.26 0.04 0.05 -0.10 -0.06 0.01 -0.17 0.01 0.07 -0.02 0.02 0.11 -0.03 0.04 0.08 0.02 0.01 0.04 -0.12 0.03 -0.03 -0.13 -0.01 -0.07 0.26 -0.20 0.05 0.17 -0.05 -0.06 0.04 0.01 -0.02 0.09 0.02 -0.02 -0.10 -0.01 -0.01 -0.04 0.06 0.01 0.08 0.08 0.05 0.05 0.09 0.03 0.10 0.00 -0.04 0.13 -0.02 -0.03 0.04 0.01 -0.01 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.00 0.02 -0.00 0.01 0.01 -0.00 0.02 -0.02 -0.01 0.03 0.02 0.04 -0.13 0.02 -0.02 -0.08 0.01 0.03 -0.08 -0.07 0.06 0.03 0.07 -0.03 -0.07 0.02 0.05 -0.16 -0.07 -0.01 0.13 0.04 -0.02 -0.20 0.07 0.02 0.09 0.06 0.04 0.02 0.10 0.07 0.03 0.12 0.05 0.12 0.08 0.02 0.10 -0.00 -0.00 0.21 -0.01 -0.13 0.14 0.04 -0.05 0.08 0.01 -0.02 0.08 0.02 0.05 -0.18 -0.07 0.05 0.06 -0.10 0.07 0.09 -0.09 0.10 -0.03 0.13 -0.07 -0.09 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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 CONF88 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 2791.5563794128 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 -0.0581612681 PCM SMD-Coulomb. 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10.003141 4.248780 10.628493 8.321762 3.880497 10.931016 3.273228 9.442825 10.842723 12.030894 10.702233 5.033018 1.089311 5.605224 5.269905 4.646532 7.067406 7.446953 8.016220 7.996046 10.067348 7.344517 11.976014 11.382225 9.957888 11.541591 12.087494 12.467107 12.749575 11.584299 4.941179 1.786674 0.000000 9.756697 2.528852 6.385423 6.391956 6.168074 5.627758 2.080161 3.317887 5.092551 4.997918 6.172128 6.973868 5.243817 8.139264 9.433800 3.978168 9.822359 8.122979 4.201890 10.521553 2.655769 9.381856 9.965096 11.214995 10.521141 5.618088 1.088536 4.638167 5.322384 4.415479 6.460489 7.078891 7.132463 7.192855 9.154711 7.272302 11.512867 10.364629 9.084327 10.762363 11.335977 11.516835 12.001305 11.490762 5.852844 1.782892 1.780029 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:-2.0729,3.5387,1.062;3.2087,-2.6409,-.1043;1.6454,2.4976,.0288;2.6267,2.5392,-1.9452;.6373,.0774,-1.9399;.1912,-1.1301,-.0672;4.5684,-.7711,.0745;4.5039,.5709,-.0636;.5967,-1.7093,1.1985;1.1623,-.8361,2.2857;-.2192,-1.4191,2.4326;-1.1779,-1.3899,-.5226;1.0294,-.4521,-.8949;-2.1849,-.2885,-.2117;-3.5655,-.5284,-.3751;2.4587,-.3427,-.5017;-4.0861,-1.8954,-.8063;-1.7419,.9637,.2193;3.2488,.8306,-.4203;-4.4578,.5068,-.0755;3.3679,-1.3259,-.1773;-2.6611,1.9638,.505;-4.3515,-2.7734,.4322;-5.335,-1.8286,-1.6974;-4.0251,1.7552,.3661;2.8453,2.2504,-.6115;5.8223,-1.4431,.3883;.9942,-2.7151,1.1124;1.2313,.2241,2.0758;1.976,-1.2403,2.8763;-.3724,-2.2415,3.1212;-1.0568,-.7403,2.336;-1.4871,-2.3231,-.0527;-1.1538,-1.5589,-1.6016;-3.3085,-2.3829,-1.3999;-.6858,1.1623,.3375;-5.5237,.3475,-.1837;-4.6608,-3.78,.1333;-3.4619,-2.8645,1.0623;-5.1497,-2.3389,1.0427;-5.1801,-1.1651,-2.5531;-5.569,-2.8265,-2.0801;-6.2135,-1.4775,-1.1486;-4.7351,2.541,.5919;3.5913,2.9499,-.2336;6.4741,-1.4402,-.4869;6.3029,-.919,1.2135;5.6058,-2.4685,.6826; 0.2702852 0.1162987 0.0950801 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= 1.18D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 8.40D-07 NBFU= 724 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= 745 739 739 745 745 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.28796276411 -1736.28796276 1 1.730112943354e+03 -9.662571366273e+03 3.404672524449e+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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0.96554 0.97430 0.98079 0.98958 1.00089 1.00646 1.01412 1.02506 1.03286 1.04020 1.04862 1.05198 1.06052 1.06495 1.07003 1.08008 1.08536 1.10221 1.10387 1.10848 1.12377 1.12736 1.13622 1.15106 1.16358 1.16707 1.18825 1.19953 1.20514 1.22323 1.22838 1.23967 1.25005 1.26700 1.27080 1.28099 1.28515 1.30182 1.30779 1.31449 1.31801 1.32348 1.33691 1.34356 1.35999 1.37147 1.37249 1.38058 1.40130 1.40592 1.41285 1.42001 1.42231 1.43677 1.44599 1.45431 1.45997 1.46552 1.47011 1.47869 1.48432 1.48943 1.49226 1.49795 1.50369 1.50815 1.51323 1.52256 1.52884 1.53284 1.53700 1.54414 1.55289 1.55420 1.55731 1.56128 1.56279 1.57451 1.57709 1.58389 1.58738 1.59358 1.60059 1.60609 1.60977 1.62485 1.63228 1.63835 1.63878 1.64779 1.65191 1.65475 1.65817 1.66677 1.67029 1.68025 1.68984 1.69081 1.70795 1.71027 1.71980 1.72800 1.73710 1.73957 1.74562 1.75502 1.77182 1.77438 1.78048 1.79116 1.80281 1.80725 1.81217 1.81435 1.81802 1.82278 1.82889 1.83379 1.84988 1.86846 1.87519 1.87898 1.88566 1.89609 1.89947 1.90921 1.91530 1.92319 1.93098 1.93262 1.95451 1.96931 1.97111 1.97480 1.97987 1.99318 2.00524 2.00964 2.02455 2.02870 2.03685 2.04548 2.05056 2.06190 2.06889 2.07552 2.08400 2.08869 2.09510 2.09970 2.10132 2.11874 2.13310 2.13722 2.15487 2.16600 2.17977 2.18240 2.18960 2.20637 2.21696 2.22223 2.22977 2.24214 2.25887 2.26637 2.26967 2.27391 2.30222 2.30665 2.31840 2.33037 2.34144 2.35367 2.36455 2.37868 2.38683 2.40205 2.40787 2.42693 2.43467 2.44874 2.45718 2.46643 2.48116 2.48961 2.49230 2.50661 2.51147 2.51489 2.52234 2.53201 2.53859 2.55196 2.55388 2.56088 2.57054 2.57709 2.58629 2.59850 2.61495 2.62049 2.62846 2.63776 2.64924 2.65677 2.66715 2.68507 2.68682 2.69806 2.70744 2.70938 2.71360 2.72020 2.72713 2.73136 2.73702 2.75076 2.76073 2.76358 2.77999 2.78993 2.79611 2.80560 2.82261 2.84410 2.84773 2.85320 2.86274 2.86880 2.87804 2.88020 2.89352 2.90027 2.90939 2.91588 2.92930 2.93885 2.94295 2.95502 2.96650 2.96925 2.98093 2.98537 2.99962 3.00649 3.01761 3.03040 3.03449 3.04842 3.06251 3.07407 3.10253 3.13002 3.14225 3.15092 3.16114 3.18807 3.19775 3.21152 3.25366 3.26142 3.33946 3.35061 3.36223 3.38780 3.39613 3.41263 3.42597 3.44598 3.47911 3.49502 3.54172 3.55530 3.57624 3.60046 3.63214 3.65765 3.66719 3.69726 3.70680 3.74079 3.76214 3.76816 3.77190 3.78116 3.79309 3.79557 3.80439 3.81116 3.81662 3.82374 3.84047 3.84183 3.85033 3.86283 3.86899 3.87091 3.88774 3.90301 3.96911 3.97961 4.02459 4.02883 4.03268 4.05167 4.08931 4.11211 4.11491 4.13349 4.17424 4.22929 4.26289 4.27126 4.29191 4.33845 4.39673 4.41967 4.46384 4.59016 4.77476 4.86092 4.87090 4.90758 4.96048 5.03117 5.05985 5.16545 5.28842 5.43469 5.81447 6.34055 6.37830 6.38703 6.39432 6.45330 6.47460 6.58102 6.70677 6.78461 9.80050 23.57179 23.64026 23.73121 23.84818 23.85876 23.90887 23.91617 23.92238 23.92500 23.92961 23.93463 23.98411 23.99396 24.00216 24.02798 24.07467 24.10130 24.11661 24.17899 25.86056 26.22319 26.64945 35.51656 35.57873 35.58846 50.05428 66.77412 66.79506 66.83113 215.79631 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 0.394105 -0.157069 -0.096655 -0.136038 -0.319752 0.418734 0.088677 -0.115853 -0.331071 -0.267184 -0.454100 -1.115242 -0.443215 0.425121 0.307660 1.364360 0.169126 -0.235544 -1.003982 -0.251691 -0.025929 0.327691 -0.662989 -0.625812 -0.730531 -0.108341 -0.260970 0.214794 0.203085 0.182581 0.177275 0.203466 0.210242 0.224784 0.160635 0.204270 0.154071 0.148530 0.146887 0.154091 0.157174 0.152416 0.145715 0.172490 0.234193 0.206797 0.203415 0.189584 -0.00000 2.5501 -9.1211 5.3132 10.8594 -121.2700 -164.5417 -176.9139 -6.3870 12.4730 1.3520 32.9719 -10.2998 -22.6720 -6.3870 12.4730 1.3520 173.8488 -23.2445 16.2900 45.8888 -80.2015 17.3716 22.3213 -22.6651 3.6735 -2.1127 -8718.6698 -3509.3589 -1399.7572 -511.9524 96.2408 73.3301 -19.7845 20.6259 -21.0727 -2133.1627 -1972.2343 -815.2880 8.2155 51.2884 -32.9973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2022-01-14T00:00:00.000 0 Wavefunction isoflucypram CONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.2879628 RMSD=2.897e-09 Dipole=-0.6242573,0.6421325,4.1775064 Quadrupole=16.845584,-7.5167175,-9.3288665,12.0751413,-14.8940844,0.3270421 PG=C01 [X(C19H21Cl1F3N3O1)] 0 2.6154182552 -2.5314112645 -2.1667827762 0 -3.1936720583 1.0403686633 2.4092662991 0 -1.3059242022 -2.0549913805 -1.5556132844 0 -2.7938584462 -0.9368425049 -2.7376964976 0 -1.0561858336 1.1907478633 -1.1655153046 0 -0.1892523531 0.7794543135 0.8944373532 0 -4.3175296139 -0.6664394207 1.3135699676 0 -4.2020372936 -1.4398283829 0.2123989543 0 -0.2642098381 0.1658524191 2.2057903853 0 -0.4425293808 -1.3225201921 2.3377688211 0 0.8816669941 -0.690963673 2.6811094003 0 0.9771258363 1.6195802885 0.6061245541 0 -1.1765137021 0.703567841 -0.0366535642 0 2.1041250004 0.9268441779 -0.1513762162 0 3.3643792775 1.5505001834 -0.2662121839 0 -2.4281809968 -0.008497462 0.3317883018 0 3.6486496884 2.8906598189 0.4037808576 0 1.8861417812 -0.3175753448 -0.7462320002 0 -3.0815851477 -1.0417952389 -0.3844371634 0 4.3737704671 0.8803983321 -0.9659628552 0 -3.2761166639 0.1821789296 1.4009982113 0 2.9151036727 -0.9478381694 -1.4325473062 0 4.1881061262 2.663607731 1.8294785872 0 4.6007760297 3.7920341413 -0.3957706867 0 4.1684222182 -0.3663862861 -1.5525061796 0 -2.6508720641 -1.7432292737 -1.6244478276 0 -5.4771810717 -0.7613053297 2.1902636466 0 -0.738146186 0.7910015618 2.955313116 0 -0.4942555018 -1.892694863 1.4184428835 0 -1.0848148555 -1.6784527749 3.1346372041 0 1.1640291669 -0.5947806586 3.7226525906 0 1.7035734433 -0.8594252225 1.9972342898 0 1.3402773264 1.9830321565 1.5669785486 0 0.6412892702 2.4872072415 0.0336402213 0 2.7046607624 3.4351991178 0.4874836255 0 0.9213044918 -0.7998205408 -0.6741430251 0 5.3535585334 1.3320913972 -1.0622279813 0 4.3317782919 3.6185476107 2.3450019213 0 3.5056968172 2.0535675302 2.4284513254 0 5.1529459047 2.1473754799 1.7935786795 0 4.259173688 3.9185108879 -1.4271084769 0 4.6494825836 4.7813066467 0.0689919352 0 5.6194836181 3.3947769162 -0.4203824041 0 4.9654620777 -0.8655524479 -2.089254677 0 -3.2118826243 -2.6614799762 -1.7996996146 0 -6.3454336932 -0.310193803 1.7073395111 0 -5.6711198028 -1.812284441 2.4010461284 0 -5.2581477512 -0.2364128038 3.1183922481 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:2.6154,-2.5314,-2.1668;-3.1937,1.0404,2.4093;-1.3059,-2.055,-1.5556;-2.7939,-.9368,-2.7377;-1.0562,1.1907,-1.1655;-.1893,.7795,.8944;-4.3175,-.6664,1.3136;-4.202,-1.4398,.2124;-.2642,.1659,2.2058;-.4425,-1.3225,2.3378;.8817,-.691,2.6811;.9771,1.6196,.6061;-1.1765,.7036,-.0367;2.1041,.9268,-.1514;3.3644,1.5505,-.2662;-2.4282,-.0085,.3318;3.6486,2.8907,.4038;1.8861,-.3176,-.7462;-3.0816,-1.0418,-.3844;4.3738,.8804,-.966;-3.2761,.1822,1.401;2.9151,-.9478,-1.4325;4.1881,2.6636,1.8295;4.6008,3.792,-.3958;4.1684,-.3664,-1.5525;-2.6509,-1.7432,-1.6244;-5.4772,-.7613,2.1903;-.7381,.791,2.9553;-.4943,-1.8927,1.4184;-1.0848,-1.6785,3.1346;1.164,-.5948,3.7227;1.7036,-.8594,1.9972;1.3403,1.983,1.567;.6413,2.4872,.0336;2.7047,3.4352,.4875;.9213,-.7998,-.6741;5.3536,1.3321,-1.0622;4.3318,3.6185,2.345;3.5057,2.0536,2.4285;5.1529,2.1474,1.7936;4.2592,3.9185,-1.4271;4.6495,4.7813,.069;5.6195,3.3948,-.4204;4.9655,-.8656,-2.0893;-3.2119,-2.6615,-1.7997;-6.3454,-.3102,1.7073;-5.6711,-1.8123,2.401;-5.2581,-.2364,3.1184; 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 CONF88 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 2791.5563794128 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 -0.0581612681 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.212391 0.000000 3.997178 5.372627 0.000000 5.668233 5.528150 2.204887 0.000000 5.323315 4.167796 3.278623 3.165107 0.000000 5.310280 3.374807 3.909448 4.787697 2.272475 0.000000 7.978517 2.318793 4.385209 4.336756 4.497930 4.394195 0.000000 7.302723 3.463294 3.448444 3.307420 4.326079 4.636037 1.350573 0.000000 5.889557 3.063973 4.490598 5.661548 3.611556 1.449749 4.232986 4.696627 0.000000 5.577046 3.627277 4.054675 5.606946 4.355007 2.562353 4.061410 4.320284 1.504815 0.000000 5.467650 4.436192 4.959430 6.552358 4.700280 2.549744 5.376096 5.700823 1.507679 1.506732 0.000000 5.253927 4.580651 4.836104 5.651262 2.730744 1.466074 5.810313 6.028162 2.492623 3.697292 3.106974 0.000000 5.420451 3.188242 3.151767 3.549984 1.235375 1.359181 3.683206 3.716176 2.479918 3.206501 3.683349 2.427016 0.000000 4.035197 5.885272 4.742537 5.844025 3.329518 2.524882 6.776597 6.745454 3.427003 4.211999 3.483487 1.524407 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6.053502 4.622043 0.000000 5.840300 5.605302 2.014965 2.007226 4.459695 5.313633 3.859416 2.553699 5.720711 5.155655 6.381045 6.454708 4.309827 6.622158 7.958617 3.492241 9.096619 5.709075 2.154837 8.413213 4.281937 6.372702 9.812611 10.230176 7.732882 1.090243 4.966090 6.375668 4.281702 5.462457 7.342767 6.467288 7.323126 6.687081 8.798079 4.670748 9.479412 10.654770 9.232270 10.295975 9.962519 10.985816 10.796934 8.377241 0.000000 10.011968 3.500046 6.252027 5.724048 6.203407 6.304499 2.096273 2.846940 6.120160 6.022169 7.302342 7.652227 5.548600 8.739573 10.081545 4.162695 10.574802 8.589465 3.945057 11.111498 3.123617 9.799134 10.945952 11.877325 11.007766 5.177276 1.091137 5.849080 6.068283 5.619913 7.780393 8.072931 8.021767 7.709800 9.870168 7.662681 12.134003 11.394932 10.156384 11.758393 11.839105 12.226845 12.704852 11.943991 5.258043 0.000000 9.489411 3.778286 5.896524 5.954134 6.560197 6.248028 2.080330 2.662161 5.760714 5.251860 6.653932 7.694063 5.698542 8.629723 10.003141 4.248780 10.628493 8.321762 3.880497 10.931016 3.273228 9.442825 10.842723 12.030894 10.702233 5.033018 1.089311 5.605224 5.269905 4.646532 7.067406 7.446953 8.016220 7.996046 10.067348 7.344517 11.976014 11.382225 9.957888 11.541591 12.087494 12.467107 12.749575 11.584299 4.941179 1.786674 0.000000 9.756697 2.528852 6.385423 6.391956 6.168074 5.627758 2.080161 3.317887 5.092551 4.997918 6.172128 6.973868 5.243817 8.139264 9.433800 3.978168 9.822359 8.122979 4.201890 10.521553 2.655769 9.381856 9.965096 11.214995 10.521141 5.618088 1.088536 4.638167 5.322384 4.415479 6.460489 7.078891 7.132463 7.192855 9.154711 7.272302 11.512867 10.364629 9.084327 10.762363 11.335977 11.516835 12.001305 11.490762 5.852844 1.782892 1.780029 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:-2.0729,3.5387,1.062;3.2087,-2.6409,-.1043;1.6454,2.4976,.0288;2.6267,2.5392,-1.9452;.6373,.0774,-1.9399;.1912,-1.1301,-.0672;4.5684,-.7711,.0745;4.5039,.5709,-.0636;.5967,-1.7093,1.1985;1.1623,-.8361,2.2857;-.2192,-1.4191,2.4326;-1.1779,-1.3899,-.5226;1.0294,-.4521,-.8949;-2.1849,-.2885,-.2117;-3.5655,-.5284,-.3751;2.4587,-.3427,-.5017;-4.0861,-1.8954,-.8063;-1.7419,.9637,.2193;3.2488,.8306,-.4203;-4.4578,.5068,-.0755;3.3679,-1.3259,-.1773;-2.6611,1.9638,.505;-4.3515,-2.7734,.4322;-5.335,-1.8286,-1.6974;-4.0251,1.7552,.3661;2.8453,2.2504,-.6115;5.8223,-1.4431,.3883;.9942,-2.7151,1.1124;1.2313,.2241,2.0758;1.976,-1.2403,2.8763;-.3724,-2.2415,3.1212;-1.0568,-.7403,2.336;-1.4871,-2.3231,-.0527;-1.1538,-1.5589,-1.6016;-3.3085,-2.3829,-1.3999;-.6858,1.1623,.3375;-5.5237,.3475,-.1837;-4.6608,-3.78,.1333;-3.4619,-2.8645,1.0623;-5.1497,-2.3389,1.0427;-5.1801,-1.1651,-2.5531;-5.569,-2.8265,-2.0801;-6.2135,-1.4775,-1.1486;-4.7351,2.541,.5919;3.5913,2.9499,-.2336;6.4741,-1.4402,-.4869;6.3029,-.919,1.2135;5.6058,-2.4685,.6826; 0.2702852 0.1162987 0.0950801 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= 1.18D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 8.40D-07 NBFU= 724 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= 745 739 739 745 745 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.28796276411 -1736.28796276 1 1.730112943354e+03 -9.662571366273e+03 3.404672524449e+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 5.0648 244.80 0.0095 0.000 102 107 0.20570 103 106 -0.11809 103 107 -0.29726 104 106 0.52711 104 107 -0.21213 -1736.10183449 2 Singlet-A 5.2164 237.68 0.0397 0.000 99 105 0.21294 99 108 0.10776 100 105 -0.17958 101 105 0.48388 101 108 0.22304 103 105 -0.13418 104 105 0.26749 3 Singlet-A 5.2929 234.25 0.0032 0.000 101 105 -0.20426 104 105 0.62900 104 108 0.13304 4 Singlet-A 5.5492 223.43 0.1696 0.000 103 105 0.17668 103 106 0.27578 103 107 -0.10822 104 106 0.23235 104 107 0.55561 5 Singlet-A 5.6188 220.66 0.0369 0.000 101 105 0.13175 102 108 -0.10980 103 105 0.59448 104 107 -0.17911 104 108 0.24885 6 Singlet-A 5.6521 219.36 0.0077 0.000 103 105 -0.24092 104 105 -0.11711 104 106 0.14830 104 108 0.62617 7 Singlet-A 5.7383 216.07 0.0254 0.000 102 105 0.36451 102 106 0.37358 103 106 0.38042 103 108 -0.16192 104 107 -0.12066 8 Singlet-A 5.7475 215.72 0.0104 0.000 101 105 -0.11535 102 105 0.48950 102 106 -0.28054 103 106 -0.28543 103 108 -0.23236 9 Singlet-A 5.7987 213.81 0.0433 0.000 101 107 0.10810 102 107 0.45501 103 107 0.48982 10 Singlet-A 5.8401 212.30 0.0586 0.000 99 105 -0.15010 100 105 0.28210 100 108 0.19749 101 105 0.33876 101 108 -0.28289 102 105 0.19372 104 111 0.19106 104 112 0.18317 PT86127.800S 2022-01-14T01:13:26.000 -101.55284 -24.73607 -24.69607 -24.69240 -19.10261 -14.42036 -14.36029 -14.35924 -10.34642 -10.31590 -10.29379 -10.23399 -10.22926 -10.21785 -10.21651 -10.21177 -10.20383 -10.19233 -10.18446 -10.18113 -10.18032 -10.17758 -10.17716 -10.17696 -10.17582 -10.15546 -10.15291 -9.46747 -7.23185 -7.22242 -7.22210 -1.28129 -1.25957 -1.20270 -1.08656 -1.05440 -0.95740 -0.89237 -0.87973 -0.85605 -0.84607 -0.82493 -0.79456 -0.77614 -0.75906 -0.73095 -0.71908 -0.69488 -0.68124 -0.65387 -0.64041 -0.62990 -0.62243 -0.60862 -0.60311 -0.59084 -0.56637 -0.56412 -0.55561 -0.54688 -0.54227 -0.53001 -0.51158 -0.50976 -0.49837 -0.49247 -0.48938 -0.47522 -0.46700 -0.45812 -0.45342 -0.44678 -0.44389 -0.43748 -0.43513 -0.43183 -0.43067 -0.42450 -0.41663 -0.41518 -0.40964 -0.40453 -0.39697 -0.39538 -0.38805 -0.38713 -0.37797 -0.37138 -0.36835 -0.36373 -0.34480 -0.33114 -0.32947 -0.32724 -0.32486 -0.32218 -0.31644 -0.31145 -0.28950 -0.27912 -0.26373 -0.26168 -0.25555 -0.24075 -0.02691 -0.01971 -0.01909 -0.01701 0.00113 0.00684 0.00882 0.01229 0.01996 0.02588 0.02642 0.03041 0.03380 0.03843 0.04067 0.04397 0.04629 0.05257 0.05536 0.05717 0.06217 0.06380 0.06924 0.07013 0.07162 0.07477 0.07929 0.08207 0.08424 0.08764 0.08898 0.09281 0.09496 0.09735 0.10403 0.10821 0.10966 0.11209 0.11465 0.11735 0.11901 0.12231 0.12576 0.12815 0.13232 0.13438 0.13808 0.13921 0.14188 0.14878 0.15098 0.15223 0.15420 0.15757 0.15953 0.16326 0.16454 0.16641 0.16870 0.17085 0.17210 0.17536 0.17937 0.18285 0.18374 0.18639 0.18725 0.19046 0.19324 0.19449 0.19684 0.19913 0.20451 0.20697 0.20943 0.21232 0.21468 0.21568 0.21864 0.22097 0.22347 0.22731 0.22974 0.23138 0.23468 0.23632 0.23886 0.23969 0.24099 0.24477 0.24833 0.24952 0.25192 0.25606 0.25833 0.26143 0.26485 0.26616 0.26784 0.27177 0.27295 0.27415 0.27844 0.28279 0.28385 0.28916 0.29026 0.29249 0.29593 0.29854 0.30132 0.30598 0.30796 0.31028 0.31192 0.31450 0.31843 0.31956 0.33016 0.33070 0.33361 0.33759 0.33821 0.34540 0.34842 0.34946 0.35397 0.35718 0.36096 0.36680 0.36947 0.37212 0.37769 0.38250 0.38541 0.38911 0.39452 0.39710 0.40036 0.40285 0.40629 0.41442 0.41680 0.42699 0.42991 0.43082 0.43793 0.44746 0.44871 0.45167 0.45892 0.46115 0.47015 0.47339 0.47701 0.48184 0.48319 0.49078 0.49507 0.50004 0.50275 0.50755 0.50895 0.51138 0.51459 0.52734 0.52965 0.53257 0.53816 0.54816 0.55282 0.55758 0.56103 0.57230 0.57396 0.58178 0.58508 0.58986 0.59652 0.60434 0.60962 0.61295 0.61712 0.62100 0.62887 0.63314 0.63363 0.63631 0.64332 0.64730 0.65299 0.65819 0.66281 0.66568 0.67223 0.67805 0.68336 0.68399 0.68991 0.69609 0.69760 0.70308 0.70455 0.70759 0.71512 0.71925 0.72332 0.72725 0.73144 0.73651 0.73947 0.74125 0.74759 0.75248 0.75482 0.75990 0.76736 0.77167 0.77614 0.77935 0.78031 0.78613 0.79312 0.79395 0.79954 0.80705 0.81417 0.82031 0.83135 0.83460 0.84931 0.85590 0.86033 0.86586 0.86905 0.87599 0.88289 0.88417 0.89048 0.89996 0.90788 0.91031 0.91242 0.92883 0.93207 0.94259 0.95112 0.95296 0.96037 0.96554 0.97430 0.98079 0.98958 1.00089 1.00646 1.01412 1.02506 1.03286 1.04020 1.04862 1.05198 1.06052 1.06495 1.07003 1.08008 1.08536 1.10221 1.10387 1.10848 1.12377 1.12736 1.13622 1.15106 1.16358 1.16707 1.18825 1.19953 1.20514 1.22323 1.22838 1.23967 1.25005 1.26700 1.27080 1.28099 1.28515 1.30182 1.30779 1.31449 1.31801 1.32348 1.33691 1.34356 1.35999 1.37147 1.37249 1.38058 1.40130 1.40592 1.41285 1.42001 1.42231 1.43677 1.44599 1.45431 1.45997 1.46552 1.47011 1.47869 1.48432 1.48943 1.49226 1.49795 1.50369 1.50815 1.51323 1.52256 1.52884 1.53284 1.53700 1.54414 1.55289 1.55420 1.55731 1.56128 1.56279 1.57451 1.57709 1.58389 1.58738 1.59358 1.60059 1.60609 1.60977 1.62485 1.63228 1.63835 1.63878 1.64779 1.65191 1.65475 1.65817 1.66677 1.67029 1.68025 1.68984 1.69081 1.70795 1.71027 1.71980 1.72800 1.73710 1.73957 1.74562 1.75502 1.77182 1.77438 1.78048 1.79116 1.80281 1.80725 1.81217 1.81435 1.81802 1.82278 1.82889 1.83379 1.84988 1.86846 1.87519 1.87898 1.88566 1.89609 1.89947 1.90921 1.91530 1.92319 1.93098 1.93262 1.95451 1.96931 1.97111 1.97480 1.97987 1.99318 2.00524 2.00964 2.02455 2.02870 2.03685 2.04548 2.05056 2.06190 2.06889 2.07552 2.08400 2.08869 2.09510 2.09970 2.10132 2.11874 2.13310 2.13722 2.15487 2.16600 2.17977 2.18240 2.18960 2.20637 2.21696 2.22223 2.22977 2.24214 2.25887 2.26637 2.26967 2.27391 2.30222 2.30665 2.31840 2.33037 2.34144 2.35367 2.36455 2.37868 2.38683 2.40205 2.40787 2.42693 2.43467 2.44874 2.45718 2.46643 2.48116 2.48961 2.49230 2.50661 2.51147 2.51489 2.52234 2.53201 2.53859 2.55196 2.55388 2.56088 2.57054 2.57709 2.58629 2.59850 2.61495 2.62049 2.62846 2.63776 2.64924 2.65677 2.66715 2.68507 2.68682 2.69806 2.70744 2.70938 2.71360 2.72020 2.72713 2.73136 2.73702 2.75076 2.76073 2.76358 2.77999 2.78993 2.79611 2.80560 2.82261 2.84410 2.84773 2.85320 2.86274 2.86880 2.87804 2.88020 2.89352 2.90027 2.90939 2.91588 2.92930 2.93885 2.94295 2.95502 2.96650 2.96925 2.98093 2.98537 2.99962 3.00649 3.01761 3.03040 3.03449 3.04842 3.06251 3.07407 3.10253 3.13002 3.14225 3.15092 3.16114 3.18807 3.19775 3.21152 3.25366 3.26142 3.33946 3.35061 3.36223 3.38780 3.39613 3.41263 3.42597 3.44598 3.47911 3.49502 3.54172 3.55530 3.57624 3.60046 3.63214 3.65765 3.66719 3.69726 3.70680 3.74079 3.76214 3.76816 3.77190 3.78116 3.79309 3.79557 3.80439 3.81116 3.81662 3.82374 3.84047 3.84183 3.85033 3.86283 3.86899 3.87091 3.88774 3.90301 3.96911 3.97961 4.02459 4.02883 4.03268 4.05167 4.08931 4.11211 4.11491 4.13349 4.17424 4.22929 4.26289 4.27126 4.29191 4.33845 4.39673 4.41967 4.46384 4.59016 4.77476 4.86092 4.87090 4.90758 4.96048 5.03117 5.05985 5.16545 5.28842 5.43469 5.81447 6.34055 6.37830 6.38703 6.39432 6.45330 6.47460 6.58102 6.70677 6.78461 9.80050 23.57179 23.64026 23.73121 23.84818 23.85876 23.90887 23.91617 23.92238 23.92500 23.92961 23.93463 23.98411 23.99396 24.00216 24.02798 24.07467 24.10130 24.11661 24.17899 25.86056 26.22319 26.64945 35.51656 35.57873 35.58846 50.05428 66.77412 66.79506 66.83113 215.79631 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 0.394105 -0.157069 -0.096655 -0.136038 -0.319752 0.418734 0.088677 -0.115853 -0.331071 -0.267184 -0.454100 -1.115242 -0.443215 0.425121 0.307660 1.364360 0.169126 -0.235544 -1.003982 -0.251691 -0.025929 0.327691 -0.662989 -0.625812 -0.730531 -0.108341 -0.260970 0.214794 0.203085 0.182581 0.177275 0.203466 0.210242 0.224784 0.160635 0.204270 0.154071 0.148530 0.146887 0.154091 0.157174 0.152416 0.145715 0.172490 0.234193 0.206797 0.203415 0.189584 -0.00000 2.5501 -9.1211 5.3132 10.8594 -121.2700 -164.5417 -176.9139 -6.3870 12.4730 1.3520 32.9719 -10.2998 -22.6720 -6.3870 12.4730 1.3520 173.8488 -23.2445 16.2900 45.8888 -80.2015 17.3716 22.3213 -22.6651 3.6735 -2.1127 -8718.6698 -3509.3589 -1399.7572 -511.9524 96.2408 73.3301 -19.7845 20.6259 -21.0727 -2133.1627 -1972.2343 -815.2880 8.2155 51.2884 -32.9973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2022-01-14T00:00:00.000 0 Electronic spectrum isoflucypram CONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.2879628 RMSD=2.922e-09 PG=C01 [X(C19H21Cl1F3N3O1)] 0 2.6154182552 -2.5314112645 -2.1667827762 0 -3.1936720583 1.0403686633 2.4092662991 0 -1.3059242022 -2.0549913805 -1.5556132844 0 -2.7938584462 -0.9368425049 -2.7376964976 0 -1.0561858336 1.1907478633 -1.1655153046 0 -0.1892523531 0.7794543135 0.8944373532 0 -4.3175296139 -0.6664394207 1.3135699676 0 -4.2020372936 -1.4398283829 0.2123989543 0 -0.2642098381 0.1658524191 2.2057903853 0 -0.4425293808 -1.3225201921 2.3377688211 0 0.8816669941 -0.690963673 2.6811094003 0 0.9771258363 1.6195802885 0.6061245541 0 -1.1765137021 0.703567841 -0.0366535642 0 2.1041250004 0.9268441779 -0.1513762162 0 3.3643792775 1.5505001834 -0.2662121839 0 -2.4281809968 -0.008497462 0.3317883018 0 3.6486496884 2.8906598189 0.4037808576 0 1.8861417812 -0.3175753448 -0.7462320002 0 -3.0815851477 -1.0417952389 -0.3844371634 0 4.3737704671 0.8803983321 -0.9659628552 0 -3.2761166639 0.1821789296 1.4009982113 0 2.9151036727 -0.9478381694 -1.4325473062 0 4.1881061262 2.663607731 1.8294785872 0 4.6007760297 3.7920341413 -0.3957706867 0 4.1684222182 -0.3663862861 -1.5525061796 0 -2.6508720641 -1.7432292737 -1.6244478276 0 -5.4771810717 -0.7613053297 2.1902636466 0 -0.738146186 0.7910015618 2.955313116 0 -0.4942555018 -1.892694863 1.4184428835 0 -1.0848148555 -1.6784527749 3.1346372041 0 1.1640291669 -0.5947806586 3.7226525906 0 1.7035734433 -0.8594252225 1.9972342898 0 1.3402773264 1.9830321565 1.5669785486 0 0.6412892702 2.4872072415 0.0336402213 0 2.7046607624 3.4351991178 0.4874836255 0 0.9213044918 -0.7998205408 -0.6741430251 0 5.3535585334 1.3320913972 -1.0622279813 0 4.3317782919 3.6185476107 2.3450019213 0 3.5056968172 2.0535675302 2.4284513254 0 5.1529459047 2.1473754799 1.7935786795 0 4.259173688 3.9185108879 -1.4271084769 0 4.6494825836 4.7813066467 0.0689919352 0 5.6194836181 3.3947769162 -0.4203824041 0 4.9654620777 -0.8655524479 -2.089254677 0 -3.2118826243 -2.6614799762 -1.7996996146 0 -6.3454336932 -0.310193803 1.7073395111 0 -5.6711198028 -1.812284441 2.4010461284 0 -5.2581477512 -0.2364128038 3.1183922481 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:2.6154,-2.5314,-2.1668;-3.1937,1.0404,2.4093;-1.3059,-2.055,-1.5556;-2.7939,-.9368,-2.7377;-1.0562,1.1907,-1.1655;-.1893,.7795,.8944;-4.3175,-.6664,1.3136;-4.202,-1.4398,.2124;-.2642,.1659,2.2058;-.4425,-1.3225,2.3378;.8817,-.691,2.6811;.9771,1.6196,.6061;-1.1765,.7036,-.0367;2.1041,.9268,-.1514;3.3644,1.5505,-.2662;-2.4282,-.0085,.3318;3.6486,2.8907,.4038;1.8861,-.3176,-.7462;-3.0816,-1.0418,-.3844;4.3738,.8804,-.966;-3.2761,.1822,1.401;2.9151,-.9478,-1.4325;4.1881,2.6636,1.8295;4.6008,3.792,-.3958;4.1684,-.3664,-1.5525;-2.6509,-1.7432,-1.6244;-5.4772,-.7613,2.1903;-.7381,.791,2.9553;-.4943,-1.8927,1.4184;-1.0848,-1.6785,3.1346;1.164,-.5948,3.7227;1.7036,-.8594,1.9972;1.3403,1.983,1.567;.6413,2.4872,.0336;2.7047,3.4352,.4875;.9213,-.7998,-.6741;5.3536,1.3321,-1.0622;4.3318,3.6185,2.345;3.5057,2.0536,2.4285;5.1529,2.1474,1.7936;4.2592,3.9185,-1.4271;4.6495,4.7813,.069;5.6195,3.3948,-.4204;4.9655,-.8656,-2.0893;-3.2119,-2.6615,-1.7997;-6.3454,-.3102,1.7073;-5.6711,-1.8123,2.401;-5.2581,-.2364,3.1184; 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 CONF88 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 2791.5563794128 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 -0.0581612681 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.212391 0.000000 3.997178 5.372627 0.000000 5.668233 5.528150 2.204887 0.000000 5.323315 4.167796 3.278623 3.165107 0.000000 5.310280 3.374807 3.909448 4.787697 2.272475 0.000000 7.978517 2.318793 4.385209 4.336756 4.497930 4.394195 0.000000 7.302723 3.463294 3.448444 3.307420 4.326079 4.636037 1.350573 0.000000 5.889557 3.063973 4.490598 5.661548 3.611556 1.449749 4.232986 4.696627 0.000000 5.577046 3.627277 4.054675 5.606946 4.355007 2.562353 4.061410 4.320284 1.504815 0.000000 5.467650 4.436192 4.959430 6.552358 4.700280 2.549744 5.376096 5.700823 1.507679 1.506732 0.000000 5.253927 4.580651 4.836104 5.651262 2.730744 1.466074 5.810313 6.028162 2.492623 3.697292 3.106974 0.000000 5.420451 3.188242 3.151767 3.549984 1.235375 1.359181 3.683206 3.716176 2.479918 3.206501 3.683349 2.427016 0.000000 4.035197 5.885272 4.742537 5.844025 3.329518 2.524882 6.776597 6.745454 3.427003 4.211999 3.483487 1.524407 3.290229 0.000000 4.564550 7.101159 6.039359 7.086537 4.525435 3.817056 8.149985 8.149957 4.603771 5.433923 4.458108 2.542582 4.624900 1.410806 0.000000 6.168131 2.449900 3.001647 3.227581 2.358491 2.439312 2.228547 2.282439 2.867935 3.113427 4.115843 3.784443 1.486424 4.652968 6.028419 0.000000 6.088860 7.366337 7.269559 8.125550 5.242887 4.407655 8.771584 8.967889 5.097282 6.182956 5.066601 2.965405 5.315972 2.559361 1.525034 6.733362 0.000000 2.729630 6.132348 3.723305 5.123653 3.332886 2.864006 6.545993 6.264531 3.684040 3.992954 3.590969 2.531353 3.305464 1.396406 2.430085 4.457694 3.836892 0.000000 6.152362 3.486079 2.356097 2.373106 3.113932 3.649392 2.133466 1.330435 4.013140 3.801819 5.022751 4.953511 2.607018 5.551707 6.948700 1.416905 7.834638 5.033259 0.000000 4.021718 8.287578 6.420524 7.603704 5.442478 4.928738 9.117438 8.961946 5.664049 6.242134 5.288204 3.815107 5.630323 2.411846 1.399128 6.981464 2.538336 2.769787 7.721096 0.000000 7.402892 1.326609 4.198588 4.314345 3.540098 3.184662 1.346231 2.213821 3.117618 3.342286 4.437142 4.559388 2.597503 5.649017 6.981983 1.377883 7.502180 5.613311 2.173415 8.038084 0.000000 1.771050 7.485295 4.365548 5.856260 4.518406 4.246813 7.741533 7.321311 4.958411 5.062546 4.595979 3.808356 4.627850 2.411124 2.793543 5.704904 4.317900 1.388172 6.088320 2.384923 6.901966 0.000000 6.740302 7.580350 7.994273 9.086812 6.216261 4.856501 9.148837 9.478800 5.118936 6.131098 4.786540 3.591237 6.008606 3.359034 2.511863 7.290986 1.541162 4.562979 8.454575 3.320964 7.877544 5.030297 0.000000 6.860327 8.728878 8.391785 9.084465 6.273788 5.803848 10.116126 10.258254 6.601924 7.685430 6.587582 4.342141 6.560843 3.808190 2.563189 8.023691 1.535677 4.937707 9.076602 2.975613 8.849004 5.136418 2.528908 0.000000 2.734317 8.477914 5.728863 7.085439 5.465433 5.127359 8.961908 8.621587 5.835777 6.108134 5.369508 4.334527 5.657822 2.810148 2.444482 6.869776 3.834784 2.421005 7.374495 1.393080 8.027781 1.386825 4.540823 4.337906 0.000000 5.352492 4.930913 1.382324 1.382037 3.370737 4.332238 3.545303 2.423256 4.900150 4.555539 5.667797 5.426445 3.268278 5.648825 6.991188 2.624070 8.079023 4.836140 1.488338 7.527458 3.640254 5.625794 8.838634 9.205172 6.957273 0.000000 9.359877 2.916917 5.753660 5.613896 5.883618 5.658206 1.456840 2.449150 5.294802 5.067982 6.378152 7.059475 5.059719 8.112295 9.463187 3.649254 9.990453 7.939674 3.527979 10.473691 2.521465 9.142757 10.260505 11.357187 10.353837 4.848115 0.000000 6.965679 2.527837 5.363814 6.294582 4.152370 2.132751 4.198981 4.949618 1.084994 2.221649 2.212511 3.024465 3.025174 4.212894 5.271222 3.221537 5.492072 4.670896 4.472671 6.443298 3.037738 5.968510 5.389074 6.981407 6.762721 5.572706 5.045137 0.000000 4.788723 4.107486 3.087095 4.845134 4.062047 2.740071 4.016482 3.925210 2.215954 1.083021 2.220731 3.893700 3.053418 4.143153 5.439000 2.910513 6.408875 3.582333 3.266295 6.088769 3.470469 4.543636 6.546247 7.846455 5.735566 3.732629 5.167717 3.102206 0.000000 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5.701795 4.102886 4.957995 4.479647 2.939765 4.213754 4.821759 6.324516 7.375474 2.769161 4.290552 4.663164 3.364983 2.897700 0.000000 5.824567 4.737496 5.191236 5.586113 2.449531 2.084992 6.014449 6.237898 3.305579 4.582324 4.143386 1.092383 2.547689 2.146824 2.895264 3.967251 3.056795 3.166175 5.146692 4.184789 4.746461 4.372582 3.979455 4.191003 4.806196 5.611076 7.255311 3.649127 4.731879 5.472508 4.835361 4.022946 1.758949 0.000000 6.530967 6.649721 7.099382 7.729828 4.681232 3.948838 8.174168 8.458371 4.738713 5.997020 5.016026 2.508969 4.774939 2.657185 2.134333 6.182989 1.092998 4.034271 7.367792 3.380154 6.869232 4.789762 2.144041 2.121962 4.555898 7.743262 9.351612 4.993484 6.283805 6.893256 5.392643 4.661043 2.266195 2.315635 0.000000 2.845418 5.461386 2.704254 4.251995 2.848557 2.487547 5.604835 5.238721 3.260672 3.347368 3.357252 2.737828 2.658460 2.157248 3.414532 3.585686 4.713807 1.081050 4.020648 3.850690 4.784232 2.138299 5.379168 5.890767 3.391631 3.814911 7.010487 4.296213 2.752653 4.393554 4.408261 2.784197 3.597559 3.374006 4.739739 0.000000 4.862521 9.229926 7.487621 8.621813 6.412135 5.903956 10.157189 10.030834 6.602983 7.225066 6.172774 4.692463 6.639931 3.398925 2.153643 8.018474 2.735879 3.852821 8.788992 1.083180 9.047711 3.358761 3.390160 2.657473 2.128320 8.593288 11.500693 7.317259 7.123897 8.254072 6.645305 5.242656 4.841784 4.974003 3.720393 4.933613 0.000000 7.818190 7.955095 8.898738 9.867122 6.873725 5.532116 9.707497 10.146978 5.750095 6.870824 5.530653 4.274723 6.671632 4.294137 3.468591 7.931301 2.182848 5.570451 9.172055 4.296710 8.401181 6.093334 1.094676 2.759401 5.576464 9.657256 10.743498 5.837091 7.383963 7.617166 5.448366 5.203907 3.497043 4.499115 2.476187 6.345750 4.228609 0.000000 6.552160 6.775580 7.476946 8.678481 5.871271 4.198716 8.357288 8.747792 4.221995 5.195641 3.805499 3.146886 5.460983 3.144745 2.744860 6.622614 2.195552 4.280641 7.802941 3.694851 7.109905 4.925906 1.093892 3.492520 4.705678 8.291260 9.416599 4.458908 5.709004 5.958143 3.764587 3.452408 2.331556 3.758722 2.513547 4.944391 4.014967 1.771592 0.000000 6.634347 8.442190 8.402022 9.653836 6.944400 5.587374 9.891303 10.143169 5.782900 6.606486 5.204585 4.373338 6.745101 3.816786 2.792484 8.016115 2.178742 4.816496 9.095167 3.134871 8.664018 4.999617 1.094852 2.793393 4.299368 9.365857 11.028027 6.155838 6.953688 7.439426 5.210778 4.580447 3.822931 4.854680 3.059162 5.716853 2.976670 1.772775 1.767850 0.000000 6.697055 8.862640 8.165143 8.662411 5.980148 5.918762 10.104104 10.148491 6.909515 7.984280 7.037916 4.493435 6.466523 3.901512 2.784926 7.952096 2.186635 4.902989 8.920681 3.075047 8.873498 5.048555 3.490729 1.093776 4.287692 8.935490 11.392219 7.345757 8.028846 8.982969 7.514636 6.409828 4.607667 4.155900 2.513118 5.828463 2.832028 3.784715 4.348687 3.782668 0.000000 7.912771 8.999254 9.210927 9.796839 6.853523 6.333209 10.565710 10.820004 7.071966 8.266356 7.139001 4.875575 7.112056 4.624315 3.493131 8.550123 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6.053502 4.622043 0.000000 5.840300 5.605302 2.014965 2.007226 4.459695 5.313633 3.859416 2.553699 5.720711 5.155655 6.381045 6.454708 4.309827 6.622158 7.958617 3.492241 9.096619 5.709075 2.154837 8.413213 4.281937 6.372702 9.812611 10.230176 7.732882 1.090243 4.966090 6.375668 4.281702 5.462457 7.342767 6.467288 7.323126 6.687081 8.798079 4.670748 9.479412 10.654770 9.232270 10.295975 9.962519 10.985816 10.796934 8.377241 0.000000 10.011968 3.500046 6.252027 5.724048 6.203407 6.304499 2.096273 2.846940 6.120160 6.022169 7.302342 7.652227 5.548600 8.739573 10.081545 4.162695 10.574802 8.589465 3.945057 11.111498 3.123617 9.799134 10.945952 11.877325 11.007766 5.177276 1.091137 5.849080 6.068283 5.619913 7.780393 8.072931 8.021767 7.709800 9.870168 7.662681 12.134003 11.394932 10.156384 11.758393 11.839105 12.226845 12.704852 11.943991 5.258043 0.000000 9.489411 3.778286 5.896524 5.954134 6.560197 6.248028 2.080330 2.662161 5.760714 5.251860 6.653932 7.694063 5.698542 8.629723 10.003141 4.248780 10.628493 8.321762 3.880497 10.931016 3.273228 9.442825 10.842723 12.030894 10.702233 5.033018 1.089311 5.605224 5.269905 4.646532 7.067406 7.446953 8.016220 7.996046 10.067348 7.344517 11.976014 11.382225 9.957888 11.541591 12.087494 12.467107 12.749575 11.584299 4.941179 1.786674 0.000000 9.756697 2.528852 6.385423 6.391956 6.168074 5.627758 2.080161 3.317887 5.092551 4.997918 6.172128 6.973868 5.243817 8.139264 9.433800 3.978168 9.822359 8.122979 4.201890 10.521553 2.655769 9.381856 9.965096 11.214995 10.521141 5.618088 1.088536 4.638167 5.322384 4.415479 6.460489 7.078891 7.132463 7.192855 9.154711 7.272302 11.512867 10.364629 9.084327 10.762363 11.335977 11.516835 12.001305 11.490762 5.852844 1.782892 1.780029 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:-2.0729,3.5387,1.062;3.2087,-2.6409,-.1043;1.6454,2.4976,.0288;2.6267,2.5392,-1.9452;.6373,.0774,-1.9399;.1912,-1.1301,-.0672;4.5684,-.7711,.0745;4.5039,.5709,-.0636;.5967,-1.7093,1.1985;1.1623,-.8361,2.2857;-.2192,-1.4191,2.4326;-1.1779,-1.3899,-.5226;1.0294,-.4521,-.8949;-2.1849,-.2885,-.2117;-3.5655,-.5284,-.3751;2.4587,-.3427,-.5017;-4.0861,-1.8954,-.8063;-1.7419,.9637,.2193;3.2488,.8306,-.4203;-4.4578,.5068,-.0755;3.3679,-1.3259,-.1773;-2.6611,1.9638,.505;-4.3515,-2.7734,.4322;-5.335,-1.8286,-1.6974;-4.0251,1.7552,.3661;2.8453,2.2504,-.6115;5.8223,-1.4431,.3883;.9942,-2.7151,1.1124;1.2313,.2241,2.0758;1.976,-1.2403,2.8763;-.3724,-2.2415,3.1212;-1.0568,-.7403,2.336;-1.4871,-2.3231,-.0527;-1.1538,-1.5589,-1.6016;-3.3085,-2.3829,-1.3999;-.6858,1.1623,.3375;-5.5237,.3475,-.1837;-4.6608,-3.78,.1333;-3.4619,-2.8645,1.0623;-5.1497,-2.3389,1.0427;-5.1801,-1.1651,-2.5531;-5.569,-2.8265,-2.0801;-6.2135,-1.4775,-1.1486;-4.7351,2.541,.5919;3.5913,2.9499,-.2336;6.4741,-1.4402,-.4869;6.3029,-.919,1.2135;5.6058,-2.4685,.6826; 0.2702852 0.1162987 0.0950801 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= 1.14D-06 NBF= 1250 NBsUse= 1243 1.00D-06 EigRej= 8.05D-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 1372 1372 1372 1372 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.29352466407 -1736.37577484328 -0.082250179216 -1736.37576429033 0.000010552959 -1736.37625442903 -0.000490138703 -1736.37631515060 -0.000060721572 -1736.37632026482 -0.000005114217 -1736.37632134139 -0.000001076572 -1736.37632137846 -0.000000037075 -1736.37632139192 -0.000000013455 -1736.37632139197 -0.000000000053 -1736.37632139244 -0.000000000467 -1736.37632139 11 1.729710282553e+03 -9.662704435717e+03 3.405119896064e+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. PT62743.300S 2022-01-14T01:58:01.000 -101.55099 -24.73494 -24.69494 -24.69139 -19.10093 -14.41771 -14.35777 -14.35758 -10.34263 -10.31224 -10.29014 -10.23208 -10.22602 -10.21619 -10.21424 -10.20977 -10.20070 -10.19097 -10.18338 -10.17952 -10.17862 -10.17644 -10.17574 -10.17560 -10.17443 -10.15437 -10.15172 -9.46573 -7.22940 -7.22105 -7.22073 -1.27716 -1.25534 -1.19943 -1.08154 -1.05028 -0.95469 -0.88975 -0.87601 -0.85401 -0.84396 -0.82120 -0.79333 -0.77419 -0.75616 -0.72901 -0.71683 -0.69260 -0.68074 -0.65155 -0.63775 -0.62753 -0.62067 -0.60775 -0.60134 -0.58833 -0.56495 -0.56188 -0.55332 -0.54495 -0.53999 -0.52866 -0.51014 -0.50757 -0.49677 -0.49028 -0.48738 -0.47400 -0.46542 -0.45665 -0.45191 -0.44550 -0.44275 -0.43626 -0.43363 -0.43087 -0.42920 -0.42345 -0.41567 -0.41378 -0.40847 -0.40348 -0.39628 -0.39408 -0.38738 -0.38597 -0.37740 -0.37080 -0.36711 -0.36200 -0.34456 -0.33021 -0.32889 -0.32561 -0.32416 -0.32174 -0.31565 -0.31072 -0.28798 -0.27728 -0.26232 -0.26114 -0.25503 -0.24030 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0.73706 0.74090 0.74280 0.74785 0.75441 0.75548 0.75884 0.76089 0.76376 0.77398 0.77620 0.77667 0.78144 0.78742 0.79158 0.79254 0.80418 0.80496 0.80925 0.81323 0.81761 0.82203 0.82826 0.83433 0.83534 0.83992 0.84344 0.84579 0.84895 0.85800 0.86059 0.87231 0.87587 0.87876 0.88537 0.88916 0.89438 0.89837 0.90493 0.91066 0.91415 0.91770 0.92130 0.92723 0.93241 0.93891 0.94128 0.94517 0.95239 0.95274 0.95924 0.96955 0.97483 0.97810 0.98533 0.98906 0.98990 1.00363 1.00718 1.01252 1.01563 1.02381 1.02509 1.03431 1.03866 1.03917 1.04393 1.04794 1.04890 1.05355 1.05694 1.06346 1.06743 1.07165 1.07515 1.08390 1.08765 1.09392 1.09960 1.10183 1.10775 1.11282 1.11787 1.11976 1.12431 1.12624 1.12857 1.13793 1.14234 1.14612 1.15161 1.15465 1.16043 1.16323 1.16672 1.17021 1.17366 1.17748 1.18223 1.18397 1.18681 1.19119 1.19458 1.20098 1.20466 1.21374 1.21511 1.21728 1.22288 1.22662 1.22763 1.23185 1.24065 1.24295 1.24580 1.24935 1.25400 1.25930 1.26083 1.26512 1.26656 1.27301 1.27709 1.28272 1.28836 1.29004 1.29286 1.29588 1.29850 1.30097 1.30573 1.30970 1.31656 1.32003 1.32801 1.33195 1.33326 1.33883 1.34601 1.34862 1.35129 1.35419 1.35727 1.35884 1.36101 1.36482 1.36937 1.37528 1.37786 1.38244 1.38965 1.39358 1.39402 1.40127 1.40380 1.40803 1.41183 1.41510 1.41795 1.42169 1.42380 1.43027 1.43170 1.43743 1.44125 1.44271 1.44517 1.44684 1.45445 1.45738 1.46337 1.46896 1.47125 1.47739 1.47831 1.47937 1.48584 1.48769 1.49577 1.50257 1.50668 1.50812 1.51213 1.51444 1.52232 1.52827 1.52956 1.53354 1.53637 1.53991 1.54850 1.55212 1.55911 1.56347 1.57008 1.57270 1.57538 1.58202 1.58583 1.59205 1.60164 1.60709 1.61189 1.61508 1.62386 1.63222 1.63557 1.64668 1.64938 1.65206 1.66170 1.66685 1.66896 1.67741 1.68258 1.68591 1.69102 1.69614 1.70463 1.70950 1.72054 1.73131 1.73379 1.74249 1.75146 1.75511 1.75882 1.76763 1.77461 1.77823 1.78460 1.79226 1.79727 1.80633 1.81520 1.82301 1.83040 1.83615 1.84059 1.84622 1.85494 1.86229 1.87292 1.88876 1.89096 1.89277 1.89776 1.91155 1.91382 1.91963 1.92287 1.93394 1.94522 1.94741 1.95854 1.96562 1.96999 1.97325 1.98101 1.98704 1.99230 2.00325 2.00669 2.01503 2.01966 2.03071 2.03452 2.04315 2.04736 2.05789 2.05893 2.06740 2.07268 2.07497 2.08739 2.08990 2.09152 2.11348 2.11473 2.12192 2.12768 2.13461 2.14143 2.14526 2.15062 2.16056 2.16213 2.17913 2.18142 2.18918 2.19633 2.20023 2.20637 2.21471 2.22409 2.22957 2.24226 2.24425 2.24865 2.25648 2.26000 2.27121 2.27699 2.27754 2.28364 2.29230 2.30293 2.30601 2.30675 2.32095 2.33580 2.34979 2.35042 2.35617 2.36574 2.37039 2.37738 2.38168 2.39167 2.40255 2.41328 2.42690 2.43849 2.44806 2.45463 2.45647 2.48237 2.48497 2.49251 2.51487 2.52091 2.52512 2.54880 2.55187 2.56660 2.57316 2.58680 2.59975 2.61847 2.63165 2.64369 2.65196 2.67147 2.68937 2.69482 2.70187 2.71206 2.73710 2.74035 2.74271 2.74904 2.76649 2.76807 2.77306 2.78125 2.78968 2.79674 2.80311 2.80717 2.82061 2.82661 2.83729 2.84491 2.84610 2.85649 2.86419 2.86885 2.87090 2.88578 2.89304 2.89878 2.90285 2.91136 2.91590 2.92400 2.92595 2.92749 2.93599 2.93751 2.94082 2.95363 2.96446 2.97069 2.97827 2.98465 2.98931 2.99215 3.00009 3.00772 3.01633 3.01846 3.02244 3.02816 3.04316 3.04406 3.04875 3.05335 3.06146 3.06835 3.08269 3.08811 3.09055 3.09782 3.10056 3.11138 3.11392 3.11799 3.13254 3.14084 3.14299 3.15401 3.16248 3.16553 3.17345 3.17967 3.18478 3.18985 3.19408 3.20868 3.21486 3.21952 3.22582 3.23402 3.23888 3.24335 3.24952 3.25463 3.25756 3.26340 3.26819 3.27709 3.28694 3.29502 3.29813 3.30518 3.30647 3.31539 3.32193 3.32992 3.34071 3.34410 3.34821 3.35723 3.36317 3.36674 3.37471 3.38624 3.39207 3.39574 3.40674 3.41485 3.42085 3.43101 3.43519 3.44767 3.45808 3.46431 3.46813 3.47753 3.47975 3.48160 3.49370 3.49694 3.50606 3.51119 3.51928 3.52221 3.53434 3.53752 3.54885 3.55472 3.56535 3.57067 3.57740 3.58607 3.59382 3.60537 3.61081 3.61449 3.61990 3.62690 3.64423 3.64748 3.65293 3.66803 3.67088 3.68640 3.70495 3.70903 3.72629 3.73475 3.74190 3.75358 3.75751 3.76506 3.76675 3.77227 3.78932 3.80533 3.81018 3.82178 3.82572 3.83061 3.84199 3.85469 3.87039 3.87861 3.88112 3.88852 3.89613 3.90892 3.91788 3.93804 3.94341 3.95124 3.95672 3.96824 3.97385 3.98188 3.98817 4.00481 4.01122 4.02501 4.03790 4.04713 4.05358 4.06820 4.07175 4.08215 4.09591 4.11579 4.12490 4.13474 4.14206 4.15336 4.16521 4.18557 4.19253 4.19583 4.21110 4.21883 4.22722 4.23993 4.25805 4.26400 4.26557 4.27626 4.29184 4.29491 4.30263 4.31192 4.31317 4.32978 4.33570 4.33932 4.34491 4.35070 4.36640 4.37531 4.37860 4.38341 4.38785 4.39194 4.40181 4.40482 4.40783 4.41103 4.41681 4.42141 4.42854 4.43506 4.44376 4.45898 4.47603 4.48396 4.49413 4.50637 4.50790 4.51349 4.52415 4.52522 4.53232 4.53730 4.54513 4.55260 4.55548 4.56244 4.56809 4.57336 4.58691 4.59347 4.59516 4.63121 4.63904 4.64237 4.65226 4.66130 4.66565 4.67845 4.68413 4.68983 4.69752 4.70372 4.70863 4.71488 4.72738 4.73248 4.74814 4.75012 4.75445 4.76701 4.76962 4.77174 4.78499 4.79815 4.80802 4.81081 4.82110 4.83324 4.84499 4.85021 4.86984 4.87980 4.88998 4.90057 4.91128 4.92530 4.94120 4.94298 4.96395 4.97569 4.99533 5.00215 5.01175 5.01513 5.02794 5.05957 5.08808 5.13549 5.14513 5.15550 5.17474 5.18090 5.19149 5.20238 5.21497 5.22714 5.23714 5.24085 5.25493 5.27302 5.29734 5.31774 5.34763 5.37648 5.42131 5.44294 5.44682 5.45314 5.46607 5.48455 5.48770 5.50518 5.54088 5.60500 5.63570 5.67647 5.69266 5.71869 5.73370 5.74243 5.77372 5.78051 5.78553 5.80200 5.80275 5.80475 5.81559 5.82808 5.84284 5.84768 5.85089 5.85934 5.88020 5.91076 5.95026 5.96210 5.99405 6.02475 6.06329 6.08933 6.15377 6.26393 6.30266 6.32895 6.48666 6.53051 6.53392 6.53991 6.57167 6.58693 6.61076 6.61608 6.62382 6.63507 6.64705 6.65160 6.66489 6.68736 6.73330 6.74964 6.76737 6.77314 6.77608 6.78044 6.81647 6.85190 6.88937 6.90209 6.92782 6.95944 7.03011 7.03511 7.10810 7.12723 7.17173 7.18220 7.18806 7.20288 7.21223 7.24338 7.26331 7.27239 7.27868 7.29018 7.30498 7.30841 7.31511 7.32380 7.33239 7.33649 7.34159 7.34820 7.36986 7.38256 7.41247 7.42025 7.43416 7.44002 7.44933 7.45346 7.47241 7.47418 7.49200 7.49802 7.50361 7.54639 7.55433 7.56156 7.57553 7.59552 7.60080 7.61628 7.62506 7.64660 7.65237 7.66379 7.67926 7.69791 7.70468 7.71575 7.72614 7.75907 7.76716 7.78238 7.78998 7.80236 7.81646 7.83366 7.84302 7.86774 7.88942 7.90776 7.92057 7.93201 7.93793 7.95410 7.95916 7.97394 7.98355 7.99992 8.00128 8.01350 8.03330 8.05388 8.06009 8.08752 8.13599 8.16326 8.18517 8.20834 8.23614 8.27161 8.29857 8.31690 8.32819 8.34252 8.35236 8.42085 8.43678 8.46284 8.47458 8.48619 8.50628 8.51494 8.55352 8.61356 8.63279 8.88127 8.92415 8.94774 8.99629 9.01630 9.39528 10.04747 10.17414 10.48455 10.50567 10.59216 10.67142 10.69037 10.77206 10.79750 10.93143 10.98769 11.04936 11.27462 11.44753 11.46241 12.20125 14.47546 14.50399 14.68972 14.84975 15.13879 19.32111 19.33234 19.34053 19.36174 19.37086 19.37798 19.39494 19.40926 19.43273 19.46288 19.47940 19.48941 19.68521 19.76350 19.79817 24.04624 24.32740 24.37182 24.39468 24.40366 24.41716 24.49770 24.53697 24.68830 24.69183 24.70396 24.95703 24.97955 25.17999 25.27444 25.35184 25.41076 25.49845 25.78518 26.08285 27.08958 28.24173 36.15882 36.20516 36.22928 50.48634 67.01723 67.03929 67.04500 216.06248 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 -0.380881 -0.515163 -0.415286 -0.452902 -0.803174 -0.192771 -0.559423 -0.698800 0.081946 -0.348963 -0.427792 -0.125847 0.528081 0.252326 0.353833 0.476775 -0.188924 -0.316631 -0.067888 -0.260073 0.571704 0.494770 -0.571106 -0.447637 -0.505612 0.949080 -0.065467 0.167638 0.195603 0.165334 0.165641 0.228017 0.181575 0.177049 0.150031 0.241481 0.146071 0.153388 0.175265 0.160488 0.158846 0.151130 0.171648 0.163063 0.186418 0.160832 0.164650 0.171658 -0.00000 2.4327 -9.0868 5.1848 10.7411 -122.0330 -164.0775 -176.1290 -6.5382 12.2633 1.1796 32.0468 -9.9976 -22.0492 -6.5382 12.2633 1.1796 171.8994 -23.8104 15.1630 46.2471 -79.9211 16.7570 22.8471 -21.5683 2.5267 -1.9729 -8745.2722 -3502.6147 -1394.9336 -507.5860 92.4896 67.1744 -21.3018 17.5042 -22.1018 -2133.4432 -1967.1780 -813.0816 6.8822 49.7591 -32.2744 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2022-01-14T00:00:00.000 0 Single Point isoflucypram CONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.3763214 RMSD=6.897e-09 Dipole=-0.5931856,0.6805798,4.1282928 Quadrupole=16.3450187,-7.4447611,-8.9002576,11.6730322,-14.7012447,0.2659238 PG=C01 [X(C19H21Cl1F3N3O1)] 0 2.6154182552 -2.5314112645 -2.1667827762 0 -3.1936720583 1.0403686633 2.4092662991 0 -1.3059242022 -2.0549913805 -1.5556132844 0 -2.7938584462 -0.9368425049 -2.7376964976 0 -1.0561858336 1.1907478633 -1.1655153046 0 -0.1892523531 0.7794543135 0.8944373532 0 -4.3175296139 -0.6664394207 1.3135699676 0 -4.2020372936 -1.4398283829 0.2123989543 0 -0.2642098381 0.1658524191 2.2057903853 0 -0.4425293808 -1.3225201921 2.3377688211 0 0.8816669941 -0.690963673 2.6811094003 0 0.9771258363 1.6195802885 0.6061245541 0 -1.1765137021 0.703567841 -0.0366535642 0 2.1041250004 0.9268441779 -0.1513762162 0 3.3643792775 1.5505001834 -0.2662121839 0 -2.4281809968 -0.008497462 0.3317883018 0 3.6486496884 2.8906598189 0.4037808576 0 1.8861417812 -0.3175753448 -0.7462320002 0 -3.0815851477 -1.0417952389 -0.3844371634 0 4.3737704671 0.8803983321 -0.9659628552 0 -3.2761166639 0.1821789296 1.4009982113 0 2.9151036727 -0.9478381694 -1.4325473062 0 4.1881061262 2.663607731 1.8294785872 0 4.6007760297 3.7920341413 -0.3957706867 0 4.1684222182 -0.3663862861 -1.5525061796 0 -2.6508720641 -1.7432292737 -1.6244478276 0 -5.4771810717 -0.7613053297 2.1902636466 0 -0.738146186 0.7910015618 2.955313116 0 -0.4942555018 -1.892694863 1.4184428835 0 -1.0848148555 -1.6784527749 3.1346372041 0 1.1640291669 -0.5947806586 3.7226525906 0 1.7035734433 -0.8594252225 1.9972342898 0 1.3402773264 1.9830321565 1.5669785486 0 0.6412892702 2.4872072415 0.0336402213 0 2.7046607624 3.4351991178 0.4874836255 0 0.9213044918 -0.7998205408 -0.6741430251 0 5.3535585334 1.3320913972 -1.0622279813 0 4.3317782919 3.6185476107 2.3450019213 0 3.5056968172 2.0535675302 2.4284513254 0 5.1529459047 2.1473754799 1.7935786795 0 4.259173688 3.9185108879 -1.4271084769 0 4.6494825836 4.7813066467 0.0689919352 0 5.6194836181 3.3947769162 -0.4203824041 0 4.9654620777 -0.8655524479 -2.089254677 0 -3.2118826243 -2.6614799762 -1.7996996146 0 -6.3454336932 -0.310193803 1.7073395111 0 -5.6711198028 -1.812284441 2.4010461284 0 -5.2581477512 -0.2364128038 3.1183922481