Gaussian 16 GINC-HAMILTON27 APULGAR Optimization CONF86 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 430.6992095999997 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;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.306,2.514,3.4585;-.7106,-1.152,2.2419;-1.225,-.2999,4.152;.8098,-.2576,3.4752;1.0691,1.5291,-.4307;1.9217,3.525,-.9323;.3594,-3.5859,-1.1597;2.9977,1.0436,-3.1851;-1.6473,2.8739,-.8798;-1.391,2.685,.5782;-.3517,3.3985,-.2816;-1.6584,1.7042,-1.8325;-2.6417,3.9442,-1.2644;-1.1361,1.363,1.1811;.9825,2.8537,-.5857;-.6965,1.1903,2.4207;2.3222,.9003,-.6612;-.4583,-.1369,3.0679;2.168,-.5361,-.2327;2.6872,.9989,-2.0807;1.3316,-1.3848,-.9517;2.8145,-.9771,.9103;1.1394,-2.6836,-.505;2.6263,-2.2865,1.3347;1.7892,-3.139,.6387;-.6545,-3.1547,-1.9782;-.6722,-3.6152,-3.2849;-1.6651,-2.3327,-1.4962;-1.7195,-3.2504,-4.1203;-2.6987,-1.9655,-2.345;-2.7309,-2.4214,-3.657;-1.9087,3.3719,1.2412;-.3114,4.4736,-.1527;-1.0038,.8823,-1.5556;-2.6718,1.3046,-1.8999;-1.3685,2.0299,-2.8329;-2.4348,4.3228,-2.2671;-3.6556,3.5393,-1.2638;-2.6205,4.7911,-.5771;-1.3479,.4788,.5922;3.1127,1.3846,-.0803;.8415,-1.0345,-1.8529;3.4576,-.3081,1.4674;3.1272,-2.6416,2.2254;1.6357,-4.157,.9742;.1226,-4.2574,-3.6431;-1.6508,-1.9866,-.4698;-1.7379,-3.6143,-5.1395;-3.4889,-1.3264,-1.9728;-3.544,-2.1365,-4.3117; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499902/Gau-1838459.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499902/" chk=opt-b3lyp-pople.chk #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 CONF86 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 49 50 35 19 19 19 16 16 16 14 12 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 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 -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 -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 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7267 1.3327 1.3378 1.3374 1.3364 1.4208 1.2053 1.3606 1.3725 1.1481 1.4924 1.5205 1.5086 1.5107 1.5259 1.4752 1.086 1.4729 1.0835 1.0866 1.0914 1.0913 1.0916 1.0918 1.0908 1.3266 1.0832 1.4957 1.507 1.469 1.094 1.3917 1.3853 1.3869 1.084 1.3893 1.0824 1.392 1.3827 1.0818 1.0828 1.3856 1.389 1.3885 1.0829 1.387 1.0833 1.3874 1.0823 1.3892 1.0824 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.4821 120.1407 121.3372 116.8337 121.488 114.6179 112.5648 122.846 115.7544 122.117 111.8933 113.5584 124.2613 114.888 124.0794 114.9821 110.9697 114.9024 109.2526 110.2101 107.3483 107.4185 107.4198 110.7813 110.3897 112.1422 107.7609 107.8072 107.7947 123.7667 118.3942 117.8105 122.3385 113.6596 123.9993 122.4647 112.5926 124.9331 106.5864 110.2573 110.8078 111.3578 110.1728 107.6904 107.5155 107.4271 112.1815 106.596 111.562 111.2747 119.727 119.3639 120.8413 119.2057 120.2734 120.52 119.2676 120.3432 120.3891 123.0578 116.4912 120.4193 120.617 119.8777 119.4999 119.6399 119.7335 120.6266 117.8701 121.0958 120.9685 119.326 119.9776 120.6955 119.1135 120.5466 120.339 120.3917 119.4055 120.202 120.5551 119.3339 120.108 119.6402 120.1934 120.1651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 7 7 -1 -2 179.0474 estimate D2E/DX2|estimate D2E/DX2 178.058 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 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 1.1499 -178.2804 172.417 -66.5866 52.5411 -24.8261 157.216 125.7652 -57.153 -0.067 -147.1722 144.1766 -2.9286 1.3766 143.8768 -139.4866 3.0136 -30.5471 90.1408 -152.0528 42.247 162.9349 -79.2588 -176.1695 -55.4816 62.3248 153.813 -86.9032 33.3116 85.4457 -155.2705 -35.0557 -58.9028 60.381 -179.4042 -0.208 -142.5704 139.3298 -3.0326 168.7079 -13.2806 95.3937 -86.5948 -43.5428 134.4686 -51.8999 128.6806 20.7114 -158.7081 164.356 -15.0635 -2.6421 178.5737 179.3356 0.5515 -177.4584 61.8387 -57.0716 1.4304 -119.2724 121.8173 67.5438 -109.4863 -52.7466 130.2233 -172.1708 10.7992 -176.4325 3.9025 0.5528 -179.1122 177.3245 -2.5589 0.3284 -179.5551 -178.742 -0.8615 0.9222 178.8026 -0.9159 179.9313 178.9676 -0.1853 178.3023 -1.6151 0.2871 -179.6303 0.6121 -179.4713 179.7681 -0.3152 176.8923 -2.7579 -0.1934 -179.8436 -177.4076 2.2514 -0.4163 179.2427 0.7029 -179.6243 -179.6495 0.0233 0.5252 179.9045 -179.1346 0.2447 -0.5962 179.803 179.7336 0.1328 -0.0247 179.5762 -179.3992 0.2017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 835 A 804 A 1285 835 3423.5253848833 50 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= 804 RedAO= T EigKep= 1.16D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 9.63D-07 NBFU= 801 Berny optimization. local minimum Step number 38 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00209 0.00225 0.00532 0.00565 0.00765 0.01073 0.01677 0.01788 0.01843 0.01897 0.02035 0.02156 0.02163 0.02213 0.02235 0.02241 0.02247 0.02248 0.02250 0.02255 0.02258 0.02265 0.02270 0.02279 0.02284 0.02293 0.02423 0.02476 0.02522 0.02584 0.03178 0.03320 0.03696 0.04570 0.04911 0.05542 0.05632 0.05842 0.05964 0.06015 0.06942 0.07704 0.08829 0.09011 0.09745 0.10167 0.10929 0.11656 0.12053 0.12569 0.13578 0.15218 0.15691 0.15900 0.15977 0.15994 0.15998 0.16000 0.16003 0.16014 0.16024 0.16044 0.16075 0.16111 0.16253 0.16392 0.16509 0.18538 0.19029 0.19164 0.21276 0.21664 0.21981 0.22032 0.22466 0.22696 0.23295 0.23656 0.24315 0.24383 0.24738 0.25013 0.25058 0.25181 0.25448 0.25689 0.26289 0.27382 0.28868 0.30017 0.30968 0.31346 0.31956 0.32489 0.33305 0.33875 0.34349 0.34524 0.34613 0.34639 0.34686 0.34722 0.34833 0.35269 0.35418 0.35556 0.35590 0.35633 0.35656 0.35689 0.35712 0.35724 0.35733 0.35755 0.35779 0.36031 0.36529 0.37933 0.38503 0.41381 0.42943 0.43238 0.43563 0.46055 0.47141 0.47271 0.47623 0.47764 0.47964 0.48031 0.48501 0.49911 0.51635 0.53269 0.56103 0.58007 0.59239 0.60535 0.66683 0.70803 1.00521 1.08524 1.35789 -5.38965411e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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3.13919 -0.01191 -3.13781 3.12172 -0.00418 -3.12385 0.00408 0.01313 3.14106 0.00374 -3.12388 3.12968 0.00207 3.11818 -0.03244 0.00709 3.13965 -3.11722 0.02454 -0.00603 3.13573 -0.00101 3.13906 -3.13339 0.00668 -0.00113 3.14076 3.14030 -0.00100 -0.00597 3.13899 3.13715 -0.00107 0.00706 -3.13791 -3.13483 0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000850 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.966900e-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 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7543 1.347 1.3572 1.3569 1.3537 1.4465 1.2144 1.3785 1.397 1.1521 1.504 1.5349 1.5168 1.5183 1.5477 1.4751 1.0851 1.4754 1.0827 1.0874 1.0936 1.0939 1.0942 1.0947 1.0929 1.3316 1.0828 1.5019 1.5138 1.4735 1.0917 1.3971 1.3908 1.3894 1.0814 1.3981 1.0837 1.398 1.3888 1.084 1.0837 1.3904 1.3911 1.395 1.0838 1.3944 1.0827 1.3955 1.0843 1.3954 1.0843 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.5269 118.2362 121.0609 116.5978 120.8834 114.7337 113.0358 122.8868 115.9997 122.0911 111.2953 113.7468 124.6639 115.3185 123.93 115.0401 110.6182 113.9225 109.4404 109.6538 108.143 107.6358 107.8597 110.4551 109.9174 111.8761 108.0775 108.2571 108.1456 124.874 118.6691 116.4518 122.4837 113.2901 124.2239 123.3676 113.2637 123.3211 106.5128 109.4618 109.8478 111.6996 111.243 108.0634 106.9503 106.983 112.0129 106.262 112.2863 111.9659 118.3655 120.647 120.959 119.2852 119.9722 120.7337 118.9841 120.4363 120.5781 123.0632 116.4348 120.5014 120.7612 119.7656 119.4671 119.4976 119.1424 121.3552 119.3784 119.024 121.575 118.9687 119.5308 121.4983 118.9865 119.5612 121.4524 120.2625 119.5699 120.1676 120.2552 119.5685 120.1764 119.9501 120.0165 120.0331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 7 -1 178.837 -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 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 0.462 -179.0097 166.8073 -72.2773 46.2242 -6.0845 173.6419 91.1312 -90.57 -0.4419 -148.5348 143.8943 -4.1986 0.8602 144.0639 -140.1744 3.0292 -35.876 85.3101 -156.5646 36.9943 158.1804 -83.6944 178.6305 -60.1834 57.9418 152.9615 -87.8683 32.2929 84.1877 -156.642 -36.4809 -59.9067 59.2636 179.4248 -0.6419 -142.1512 138.3471 -3.1621 175.2825 -5.5759 102.1085 -78.7499 -35.9823 143.1592 -50.5976 129.9413 21.7947 -157.6664 164.7469 -14.7142 -3.4104 179.2706 177.4309 0.1119 177.2576 56.8895 -62.5584 -5.1795 -125.5475 115.0046 54.0678 -124.0072 -65.4034 116.5216 173.75 -4.325 -177.3214 1.5992 0.7473 179.6679 178.2226 -1.3198 0.1979 -179.3445 178.4913 -1.2244 -0.4209 179.8634 -0.6814 -179.7833 178.8603 -0.2415 -178.9813 0.2355 0.7526 179.9694 0.2128 -178.9862 179.3173 0.1184 178.6605 -1.8576 0.4066 179.8885 -178.6057 1.4037 -0.3457 179.6636 -0.0578 179.8544 -179.5291 0.3831 -0.0646 179.9525 179.9259 -0.0571 -0.3427 179.8509 179.7456 -0.0608 0.4047 -179.789 -179.6125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0634903807 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 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3061,2.514,3.4585;-.7106,-1.152,2.2419;-1.225,-.2999,4.152;.8098,-.2576,3.4752;1.0691,1.5291,-.4307;1.9217,3.525,-.9323;.3594,-3.5859,-1.1597;2.9977,1.0436,-3.1851;-1.6473,2.8739,-.8798;-1.391,2.685,.5782;-.3517,3.3985,-.2815;-1.6584,1.7042,-1.8325;-2.6417,3.9442,-1.2644;-1.1361,1.363,1.1811;.9825,2.8537,-.5857;-.6965,1.1903,2.4207;2.3222,.9003,-.6612;-.4583,-.1369,3.0679;2.168,-.5361,-.2327;2.6872,.9989,-2.0807;1.3316,-1.3848,-.9517;2.8145,-.9771,.9103;1.1394,-2.6836,-.505;2.6263,-2.2865,1.3347;1.7892,-3.139,.6387;-.6545,-3.1548,-1.9782;-.6722,-3.6152,-3.2849;-1.6651,-2.3327,-1.4962;-1.7195,-3.2504,-4.1203;-2.6987,-1.9655,-2.345;-2.7309,-2.4214,-3.657;-1.9087,3.3719,1.2412;-.3114,4.4736,-.1527;-1.0038,.8823,-1.5556;-2.6718,1.3046,-1.8999;-1.3685,2.0299,-2.8329;-2.4348,4.3228,-2.2671;-3.6556,3.5393,-1.2638;-2.6205,4.7911,-.5771;-1.3479,.4788,.5922;3.1127,1.3846,-.0803;.8415,-1.0345,-1.8529;3.4576,-.3081,1.4674;3.1272,-2.6416,2.2254;1.6357,-4.157,.9742;.1226,-4.2574,-3.6431;-1.6508,-1.9866,-.4698;-1.7379,-3.6143,-5.1395;-3.4889,-1.3264,-1.9728;-3.5439,-2.1365,-4.3117; 0.000000 3.883655 0.000000 3.040295 2.153855 0.000000 2.987801 2.152311 2.144857 0.000000 4.241079 4.183077 5.441446 4.302929 0.000000 5.026333 6.235252 7.098012 5.913510 2.227587 0.000000 7.679802 4.317414 6.443802 5.723894 5.215226 7.284064 0.000000 7.564024 6.929991 8.571462 7.130166 3.397388 3.519976 5.700505 0.000000 4.555188 5.179799 5.964154 5.899966 3.064093 3.628289 6.770067 5.499106 0.000000 3.082613 4.237108 4.659345 4.679171 2.899244 3.736444 6.738546 6.009749 1.492399 0.000000 3.843519 5.215732 5.839351 5.369286 2.352747 2.368046 7.075250 5.019413 1.520482 1.525947 0.000000 5.520824 5.065276 6.326055 6.173512 3.071637 4.116222 5.701682 4.893435 1.508601 2.616286 2.642714 0.000000 5.459525 6.480312 7.025473 7.213275 4.505253 4.594626 8.106783 6.626114 1.510728 2.558325 2.551056 2.511428 0.000000 2.683371 2.762493 3.405833 3.416969 2.736437 4.300089 5.675128 6.021126 2.606061 1.475173 2.626438 3.077485 3.861330 0.000000 4.258159 5.187270 6.104514 5.118688 1.336441 1.205302 6.495106 3.754195 2.646296 2.648922 1.472907 3.138559 3.845086 3.135694 0.000000 1.726722 2.349113 2.344661 2.340350 3.370848 4.852680 6.061895 6.715224 3.825209 2.472104 3.506796 4.390827 4.994778 1.326573 3.824272 0.000000 5.146230 4.673091 6.098397 4.553877 1.420839 2.668827 4.922137 2.616640 4.438376 4.302151 3.678923 4.226486 5.853944 3.945591 2.369798 4.323770 0.000000 2.683829 1.332734 1.337803 1.337400 4.165160 5.922442 5.516964 7.241397 5.105204 3.877046 4.871300 5.370639 6.339656 2.503816 4.936489 1.495667 4.765852 0.000000 5.389723 3.845650 5.549221 3.958597 2.347790 4.128307 3.664890 3.449763 5.157835 4.868191 4.672544 4.713790 6.653624 4.064759 3.608464 4.269257 1.506955 4.236826 0.000000 6.475929 5.903904 7.472545 5.997579 2.371059 2.878516 5.223747 1.148101 4.872880 5.152057 4.269601 4.409444 6.143094 5.038754 2.929309 5.634606 1.468958 6.139398 2.457872 0.000000 6.110039 3.797886 5.810445 4.597864 2.971769 4.945198 2.415196 3.696146 5.197613 5.129919 5.114963 4.388363 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6.820120 4.962969 2.494553 4.298137 0.000000 8.854511 6.453228 8.148028 8.429638 6.594149 8.173595 5.252589 7.122785 5.647085 6.432084 6.921479 4.308675 6.113399 6.200247 7.215126 7.265906 7.244041 7.479368 7.028942 7.060788 5.813011 8.227433 6.043833 8.378098 7.402313 3.855843 3.401329 3.400862 2.153230 2.153367 1.084171 7.178154 7.811627 4.328085 3.513731 4.419954 6.236451 5.605122 7.145957 5.293901 8.314437 4.888119 9.162057 9.408125 7.796520 4.308885 4.307224 2.482710 2.483091 0.000000 C23H19ClF3NO3 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 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8073,-1.5281,-.9998;.0648,-2.0475,-1.4508;-1.5907,-3.1309,-2.3498;-1.3061,-3.176,-.1976;-.91,.805,1.4851;-2.3902,1.9158,2.769;3.3089,-1.3199,-.3863;1.1317,2.2111,3.8119;-1.8388,2.6778,-.7714;-2.4351,1.3082,-.9467;-2.6032,2.0491,.4018;-.3363,2.8746,-.7055;-2.5589,3.8255,-1.4566;-1.6158,.0882,-1.0736;-1.9845,1.6082,1.6665;-2.0998,-1.1505,-1.1405;-.2288,.2886,2.652;-1.233,-2.3683,-1.2856;.6903,-.8103,2.1626;.5215,1.3763,3.304;1.5965,-.5121,1.1419;.6038,-2.0942,2.6899;2.41,-1.5201,.6395;1.444,-3.0916,2.1861;2.3433,-2.8138,1.1648;3.3121,-.0799,-1.0297;4.1475,.9287,-.5628;2.503,.1031,-2.1464;4.1647,2.1542,-1.2289;2.5288,1.3316,-2.8056;3.3546,2.3585,-2.3466;-3.3726,1.2637,-1.4914;-3.5907,2.455,.5816;.1917,2.0718,-.1964;.0649,2.9567,-1.7196;-.11,3.8063,-.1788;-2.3786,4.7633,-.9226;-2.1877,3.9406,-2.4801;-3.6381,3.6596,-1.5026;-.5393,.1891,-1.1314;-.9585,-.0955,3.3675;1.6467,.4906,.7399;-.1097,-2.3187,3.4742;1.3848,-4.0976,2.5854;2.9875,-3.5833,.756;4.7627,.7508,.3115;1.8688,-.7066,-2.485;4.8108,2.9484,-.8717;1.9025,1.4843,-3.6775;3.3692,3.3134,-2.8598; 0.1518692 0.1288556 0.1158964 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= 826 826 826 826 826 MxSgAt= 50 MxSgA2= 50. 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.41D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 -2.15535769e-01 3.93924628e-01 -2.21463167e+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 49 50 17 9 9 9 8 8 8 7 6 6 6 6 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 0.003450161 0.011393107 0.008422780 -0.003307702 -0.010486118 -0.009266195 -0.010125892 -0.003733037 0.013591969 0.015343936 -0.003143372 0.005039214 -0.010950164 -0.006875289 0.003904359 0.012987481 0.010192606 -0.004481653 0.001939269 -0.012448986 0.001351197 0.001852544 0.000168142 -0.009098586 -0.004546076 -0.000789072 -0.004501571 -0.005716880 -0.002745364 0.006661441 0.006919202 0.006801111 -0.000967549 0.000381418 -0.004471666 -0.002369550 -0.002554738 0.003494851 -0.000475039 -0.003053017 -0.002109122 -0.003029233 -0.010781093 0.005174847 0.003606217 -0.002073757 -0.002785678 -0.004362119 0.010375172 -0.005579363 -0.002646736 -0.001592868 0.009635104 -0.008093992 0.000652598 0.000791786 0.000343036 0.001227491 0.000551729 0.004820715 -0.002064304 0.002075192 -0.004948161 0.003850198 0.002340015 0.002873766 0.003807052 0.004813476 0.004761496 0.002308803 -0.001486367 0.003809446 0.000587386 -0.004548985 0.002316981 -0.004909657 0.002748428 -0.004963044 0.002981749 -0.003503734 -0.002541389 -0.001492766 0.001954397 0.004857004 0.000064633 -0.001486501 -0.004712905 -0.003642776 0.002964857 0.001988930 -0.003992252 0.001372554 -0.002878513 0.000586446 -0.000177527 0.000461562 0.001358719 -0.000582836 -0.000572969 0.001876542 0.000150043 0.001435403 -0.001863545 -0.000466896 0.000033515 0.000619135 0.000998073 -0.001562146 0.000798114 0.000323469 -0.001849874 -0.001713500 -0.001290218 0.000097258 0.000275643 0.000949920 0.001329757 0.001574646 -0.000880330 0.000532952 -0.001563369 0.001484152 -0.000476161 -0.000302241 -0.000678947 0.000754716 0.000334882 0.000820056 0.000535814 0.000610345 -0.000407586 0.001327514 -0.001161019 -0.000797950 -0.000867246 0.001232847 -0.000240240 0.001101600 0.001564962 -0.000451592 0.000649238 -0.000020380 -0.000400494 -0.001484299 -0.001017612 0.000844509 0.000458764 -0.001115764 0.000524849 -0.000917716 0.015343936 0.004426077 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.50148078002 -1928.50148706486 -0.000006284841 -1928.50148704541 0.000000019450 -1928.50148713006 -0.000000084649 -1928.50148713096 -0.000000000900 -1928.50148713290 -0.000000001941 -1928.50148713265 0.000000000256 -1928.50148713308 -0.000000000432 -1928.50148713 8 1.921695257516e+03 -1.142366455189e+04 4.125358117097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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) PT613290S Wed Oct 9 19:07:53 2024 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 49 50 Cl F F F O O O N C C C C 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 0.327150 -0.083639 -0.061208 -0.037236 0.214956 -0.294587 0.022082 -0.333805 -0.017501 0.026088 -0.245510 -0.957075 -0.147154 -0.308746 -0.076990 -0.104593 0.145915 0.146340 0.904699 -0.158385 0.670266 -0.300560 -1.445187 -0.135884 -0.402791 -0.564940 -0.124149 0.342659 -0.159915 0.031602 -0.237749 0.208023 0.206611 0.144815 0.171170 0.178119 0.169984 0.169055 0.159364 0.202462 0.252951 0.206244 0.156295 0.165343 0.164058 0.160988 0.172021 0.163440 0.158275 0.156631 -0.00000 -101.57461 -24.72974 -24.72438 -24.72345 -19.19288 -19.17172 -19.13177 -14.33433 -10.44863 -10.32569 -10.29231 -10.25913 -10.24993 -10.24096 -10.23320 -10.21522 -10.21224 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1.70852 1.71522 1.72551 1.73449 1.73640 1.75212 1.75655 1.75839 1.76380 1.76955 1.77775 1.78915 1.79169 1.79738 1.80880 1.81430 1.81847 1.82642 1.83789 1.84249 1.85249 1.85801 1.87255 1.87597 1.88419 1.89050 1.89680 1.90360 1.90841 1.92360 1.92425 1.93127 1.93553 1.93907 1.94309 1.95277 1.96168 1.96598 1.97361 1.97905 1.98623 1.99321 1.99796 2.00747 2.00904 2.01816 2.02519 2.03085 2.03533 2.04335 2.04896 2.05604 2.06468 2.07818 2.08377 2.08626 2.10010 2.10332 2.10968 2.11676 2.11745 2.12413 2.13199 2.14512 2.14933 2.16660 2.18235 2.19526 2.19739 2.21513 2.23105 2.23444 2.24195 2.26210 2.27102 2.28910 2.29400 2.29965 2.32434 2.33493 2.34201 2.35347 2.36416 2.39172 2.41265 2.41818 2.42142 2.43060 2.44388 2.45059 2.46339 2.46638 2.48187 2.48477 2.49601 2.50786 2.51002 2.52458 2.53189 2.55192 2.56150 2.57884 2.58465 2.61522 2.62008 2.62853 2.65112 2.65703 2.66087 2.66527 2.67819 2.69191 2.71686 2.71742 2.72666 2.73449 2.74481 2.75065 2.75443 2.76407 2.76910 2.77102 2.77686 2.78094 2.78939 2.79082 2.79929 2.80027 2.80200 2.81249 2.81705 2.82349 2.82550 2.83341 2.84338 2.84599 2.85292 2.85406 2.87557 2.88303 2.89082 2.89404 2.89983 2.90330 2.90777 2.92208 2.93081 2.93671 2.94161 2.95230 2.95594 2.96751 2.97914 2.98177 2.98492 2.99778 3.01208 3.02773 3.03427 3.04671 3.06925 3.07873 3.09080 3.11130 3.11680 3.12280 3.13218 3.13828 3.15065 3.16339 3.16964 3.18344 3.19423 3.20193 3.22210 3.22991 3.25215 3.26816 3.29066 3.33389 3.33788 3.35260 3.35861 3.37816 3.38234 3.40580 3.43183 3.44451 3.45037 3.53307 3.54315 3.55097 3.55804 3.58226 3.60164 3.63486 3.63871 3.66610 3.67855 3.69866 3.70617 3.71687 3.73823 3.73953 3.74346 3.76331 3.77217 3.78363 3.79604 3.80960 3.82584 3.84739 3.86073 3.88940 3.90333 3.91955 3.95089 3.98903 4.00857 4.01548 4.02382 4.03377 4.03601 4.09885 4.10094 4.11314 4.13564 4.15197 4.15680 4.15894 4.17254 4.18481 4.19493 4.19880 4.26690 4.30896 4.37449 4.55471 4.57589 4.65571 4.70730 4.83806 4.85692 4.92380 4.96703 5.10459 5.14179 5.17251 5.23770 5.45464 5.47100 5.65085 5.88060 5.89147 6.32929 6.37838 6.38891 6.41288 6.43599 6.46894 6.50116 6.73331 6.81516 9.81451 23.52133 23.61863 23.64100 23.67757 23.79297 23.80750 23.87517 23.88515 23.94834 23.95700 23.96413 23.97732 23.98604 24.00306 24.02306 24.07702 24.07955 24.09205 24.09872 24.18387 24.19472 24.22039 24.34920 25.92281 26.21521 26.72383 35.87548 49.94129 49.99107 50.01550 66.75835 66.78206 66.83060 215.81458 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 49 50 Cl F F F O O O N C C C C 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 0.469655 -0.052895 -0.071285 -0.036107 0.151820 -0.295168 -0.072345 -0.309494 -0.129731 -0.065948 -0.213011 -0.785756 -0.160601 -0.096166 -0.087182 -0.045308 0.263087 -0.151133 0.624491 -0.381600 -0.064282 -0.514186 -0.530306 -0.034968 -0.016269 -0.205804 -0.179486 0.064707 -0.145046 -0.117807 -0.188495 0.206885 0.208521 0.130624 0.176252 0.173392 0.172707 0.168196 0.160034 0.197036 0.250356 0.218514 0.155827 0.166766 0.161958 0.163369 0.178121 0.165199 0.163707 0.159153 -0.00000 -3.17357036e-01 5.70772415e-01 -1.95554201e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8066 1.4508 -4.9705 5.2403 -189.6188 -186.2666 -202.0804 -4.8010 2.2966 -35.3053 3.0365 6.3887 -9.4251 -4.8010 2.2966 -35.3053 -57.6187 -46.6698 -111.1063 10.2079 25.6613 -25.8773 -26.3769 -90.4835 -47.6552 5.2471 -6356.6419 -4648.4726 -4185.4310 129.2143 186.8780 -64.4628 -217.1281 -66.6304 -327.8404 -1782.2888 -1922.4484 -1586.9217 -105.7095 -21.5242 16.7033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1928.5014871 8.729E-9 2.473E-6 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-0.000005227 0.000000551 0.000000423 -0.000001960 0.000002381 -0.000004035 0.000006379 -0.000002394 0.000002025 -0.000000202 0.000000853 0.000001386 -0.000002159 0.000002123 -0.000002225 0.000001783 -0.000001191 0.000000922 -0.000000623 0.000001202 0.000000242 -0.000001660 -0.000002290 -0.000000576 -0.000000194 0.000001303 -0.000005249 -0.000000483 -0.000000627 -0.000003887 -0.000002963 -0.000000456 -0.000000482 0.000001964 0.000000202 0.000000390 -0.000000557 0.000000014 -0.000000017 -0.000000080 -0.000000227 -0.000000478 0.000000451 0.000000515 -0.000000838 0.000001140 -0.000001071 -0.000000333 -0.000001813 -0.000000731 0.000000796 -0.000000544 -0.000002263 -0.000000809 0.000001348 -0.000001413 0.000001398 -0.000001037 -0.000001015 -0.000000289 -0.000000096 -0.000000006 -0.000001147 -0.000000418 -0.000000199 -0.000000600 -0.000000284 -0.000000378 -0.000000562 0.000000318 -0.000001610 0.000000356 -0.000000419 0.000000096 -0.000000888 0.000000442 -0.000000706 -0.000000738 0.000000820 0.000000930 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7934,2.2102,3.4779;-.8475,-1.3753,1.863;-1.5007,-.7355,3.8344;.5894,-.5576,3.2737;1.0992,1.5009,-.513;1.9261,3.5666,-.8623;.1596,-3.4879,-.7272;3.0512,.9959,-3.2505;-1.6459,2.7779,-1.0573;-1.4622,2.5352,.4156;-.3906,3.3307,-.3683;-1.5488,1.6404,-2.0559;-2.6692,3.8282,-1.4508;-1.1901,1.1996,.9795;.9817,2.846,-.6102;-.933,.9528,2.2625;2.4029,.9054,-.7081;-.676,-.425,2.8022;2.2996,-.5248,-.223;2.7644,.9719,-2.135;1.2923,-1.3346,-.7535;3.1622,-1.0052,.7565;1.1446,-2.6329,-.2812;3.0118,-2.3206,1.2058;2.0092,-3.1352,.6958;-.8066,-2.9843,-1.6015;-.5948,-3.0671,-2.9732;-1.9757,-2.4434,-1.0763;-1.5778,-2.5871,-3.8388;-2.9524,-1.9677,-1.9505;-2.7539,-2.0347,-3.3301;-2.0271,3.1826,1.0785;-.3921,4.3988,-.1912;-.803,.8915,-1.8001;-2.5189,1.1418,-2.1351;-1.2943,2.0379,-3.0428;-2.4121,4.2688,-2.4188;-3.6594,3.3697,-1.5384;-2.7307,4.633,-.7139;-1.2097,.3426,.318;3.1529,1.4618,-.1425;.627,-.943,-1.5107;3.9339,-.3664,1.1698;3.6749,-2.707,1.9714;1.8737,-4.1508,1.0487;.3293,-3.4931,-3.3463;-2.1089,-2.3999,-.0027;-1.4217,-2.6447,-4.9103;-3.8676,-1.5449,-1.5514;-3.5142,-1.6606,-4.0065; Gaussian 16 GINC-HAMILTON27 APULGAR Optimization CONF86 octanol EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7934,2.2102,3.4779;-.8475,-1.3753,1.863;-1.5007,-.7355,3.8344;.5894,-.5576,3.2737;1.0992,1.5009,-.513;1.9261,3.5666,-.8622;.1596,-3.4879,-.7272;3.0512,.9959,-3.2505;-1.6459,2.7779,-1.0573;-1.4622,2.5352,.4156;-.3906,3.3307,-.3683;-1.5488,1.6404,-2.0559;-2.6692,3.8282,-1.4508;-1.1901,1.1996,.9795;.9817,2.846,-.6102;-.933,.9528,2.2625;2.4029,.9054,-.7081;-.676,-.425,2.8022;2.2996,-.5248,-.223;2.7644,.9719,-2.135;1.2923,-1.3346,-.7535;3.1622,-1.0052,.7565;1.1446,-2.6329,-.2812;3.0118,-2.3206,1.2058;2.0092,-3.1352,.6958;-.8066,-2.9843,-1.6015;-.5948,-3.0671,-2.9732;-1.9757,-2.4434,-1.0763;-1.5778,-2.5871,-3.8388;-2.9524,-1.9677,-1.9505;-2.7539,-2.0347,-3.3301;-2.0271,3.1826,1.0785;-.3921,4.3988,-.1912;-.803,.8915,-1.8001;-2.5189,1.1418,-2.1351;-1.2943,2.0379,-3.0428;-2.4121,4.2688,-2.4188;-3.6594,3.3697,-1.5384;-2.7307,4.633,-.7139;-1.2097,.3426,.318;3.1529,1.4618,-.1425;.627,-.943,-1.5107;3.9339,-.3664,1.1698;3.6749,-2.707,1.9714;1.8737,-4.1508,1.0487;.3293,-3.4931,-3.3463;-2.1089,-2.3999,-.0027;-1.4217,-2.6447,-4.9103;-3.8676,-1.5449,-1.5514;-3.5142,-1.6606,-4.0065; Optimization CONF86 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 49 50 35 19 19 19 16 16 16 14 12 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7543 1.347 1.3572 1.3569 1.3537 1.4465 1.2144 1.3785 1.397 1.1521 1.504 1.5349 1.5168 1.5183 1.5477 1.4751 1.0851 1.4754 1.0827 1.0874 1.0936 1.0939 1.0942 1.0947 1.0929 1.3316 1.0828 1.5019 1.5138 1.4735 1.0917 1.3971 1.3908 1.3894 1.0814 1.3981 1.0837 1.398 1.3888 1.084 1.0837 1.3904 1.3911 1.395 1.0838 1.3944 1.0827 1.3955 1.0843 1.3954 1.0843 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.5269 118.2362 121.0609 116.5978 120.8834 114.7337 113.0358 122.8868 115.9997 122.0911 111.2953 113.7468 124.6639 115.3185 123.93 115.0401 110.6182 113.9225 109.4404 109.6538 108.143 107.6358 107.8597 110.4551 109.9174 111.8761 108.0775 108.2571 108.1456 124.874 118.6691 116.4518 122.4837 113.2901 124.2239 123.3676 113.2637 123.3211 106.5128 109.4618 109.8478 111.6996 111.243 108.0634 106.9503 106.983 112.0129 106.262 112.2863 111.9659 118.3655 120.647 120.959 119.2852 119.9722 120.7337 118.9841 120.4363 120.5781 123.0632 116.4348 120.5014 120.7612 119.7656 119.4671 119.4976 119.1424 121.3552 119.3784 119.024 121.575 118.9687 119.5308 121.4983 118.9865 119.5612 121.4524 120.2625 119.5699 120.1676 120.2552 119.5685 120.1764 119.9501 120.0165 120.0331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 7 7 -1 -2 178.837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1281 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 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 0.462 -179.0097 166.8073 -72.2773 46.2242 -6.0845 173.6419 91.1312 -90.57 -0.4419 -148.5348 143.8943 -4.1986 0.8602 144.0639 -140.1744 3.0292 -35.876 85.3101 -156.5646 36.9943 158.1804 -83.6944 178.6305 -60.1834 57.9418 152.9615 -87.8683 32.2929 84.1877 -156.642 -36.4809 -59.9067 59.2636 179.4248 -0.6419 -142.1512 138.3471 -3.1621 175.2825 -5.5759 102.1085 -78.7499 -35.9823 143.1592 -50.5976 129.9413 21.7947 -157.6664 164.7469 -14.7142 -3.4104 179.2706 177.4309 0.1119 177.2576 56.8895 -62.5584 -5.1795 -125.5475 115.0046 54.0678 -124.0072 -65.4034 116.5216 173.75 -4.325 -177.3214 1.5992 0.7473 179.6679 178.2226 -1.3198 0.1979 -179.3445 178.4913 -1.2244 -0.4209 179.8634 -0.6814 -179.7833 178.8603 -0.2415 -178.9813 0.2355 0.7526 179.9694 0.2128 -178.9862 179.3173 0.1184 178.6605 -1.8576 0.4066 179.8885 -178.6057 1.4037 -0.3457 179.6636 -0.0578 179.8544 -179.5291 0.3831 -0.0646 179.9525 179.9259 -0.0571 -0.3427 179.8509 179.7456 -0.0608 0.4047 -179.789 -179.6125 0.1939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00168 0.00182 0.00198 0.00273 0.00449 0.00622 0.01336 0.01582 0.01684 0.01722 0.01736 0.01773 0.01798 0.01832 0.01865 0.01960 0.02059 0.02121 0.02216 0.02257 0.02273 0.02402 0.02410 0.02467 0.02572 0.02653 0.02698 0.02920 0.02960 0.02988 0.03029 0.03127 0.03256 0.03459 0.04288 0.04448 0.04475 0.04583 0.04698 0.05553 0.06130 0.06195 0.06728 0.07272 0.08229 0.08970 0.09424 0.10503 0.10723 0.10809 0.10944 0.11153 0.11437 0.11571 0.11777 0.11917 0.12090 0.12111 0.12164 0.12277 0.12422 0.12456 0.12617 0.13751 0.14480 0.14782 0.14985 0.15683 0.15948 0.16449 0.17246 0.17680 0.17949 0.18071 0.18374 0.19029 0.19297 0.19423 0.19829 0.20420 0.21008 0.21408 0.22007 0.22234 0.22661 0.23595 0.23862 0.24448 0.25007 0.25799 0.26284 0.27518 0.28349 0.28769 0.28993 0.29923 0.30886 0.31809 0.32101 0.32240 0.33003 0.33130 0.33328 0.33431 0.33659 0.33771 0.34034 0.34133 0.34502 0.35274 0.35474 0.35493 0.35570 0.35677 0.35743 0.35781 0.35786 0.35926 0.35970 0.36054 0.36153 0.36253 0.36411 0.37255 0.39138 0.40743 0.40967 0.42585 0.42673 0.43262 0.45855 0.46351 0.46409 0.47033 0.49709 0.50039 0.50863 0.56850 0.59256 0.64105 0.81188 0.95178 1.25083 Angle between quadratic step and forces= 80.69 degrees. 1 2 0.00057072 0.00000013 0.00000009 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 R51 R52 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 D115 3.31524 2.54551 2.56475 2.56420 2.55819 2.73343 2.29486 2.60497 2.63987 2.17718 2.84223 2.90049 2.86633 2.86914 2.92481 2.78757 2.05063 2.78806 2.04599 2.05497 2.06668 2.06716 2.06773 2.06871 2.06523 2.51628 2.04613 2.83813 2.86071 2.78442 2.06309 2.64013 2.62815 2.62550 2.04354 2.64206 2.04790 2.64181 2.62442 2.04843 2.04788 2.62756 2.62878 2.63609 2.04804 2.63511 2.04609 2.63703 2.04903 2.63695 2.04906 2.04879 2.06868 2.06361 2.11291 2.03501 2.10981 2.00248 1.97285 2.14478 2.02458 2.13089 1.94247 1.98526 2.17580 2.01269 2.16299 2.00783 1.93065 1.98832 1.91009 1.91382 1.88745 1.87860 1.88251 1.92781 1.91842 1.95261 1.88631 1.88944 1.88750 2.17946 2.07117 2.03247 2.13774 1.97729 2.16812 2.15317 1.97682 2.15236 1.85900 1.91047 1.91721 1.94953 1.94156 1.88606 1.86664 1.86721 1.95499 1.85462 1.95977 1.95417 2.06587 2.10569 2.11113 2.08192 2.09391 2.10720 2.07666 2.10201 2.10448 2.14786 2.03217 2.10315 2.10768 2.09030 2.08509 2.08563 2.07943 2.11805 2.08355 2.07736 2.12188 2.07640 2.08621 2.12055 2.07671 2.08674 2.11974 2.09898 2.08689 2.09732 2.09885 2.08686 2.09747 2.09352 2.09468 2.09497 3.12130 3.12637 0.00806 -3.12431 2.91134 -1.26148 0.80676 -0.10619 3.03062 1.59054 -1.58075 -0.00771 -2.59242 2.51143 -0.07328 0.01501 2.51439 -2.44651 0.05287 -0.62615 1.48894 -2.73257 0.64567 2.76077 -1.46074 3.11769 -1.05040 1.01128 2.66968 -1.53359 0.56362 1.46935 -2.73392 -0.63671 -1.04557 1.03434 3.13155 -0.01120 -2.48101 2.41461 -0.05519 3.05926 -0.09732 1.78213 -1.37445 -0.62801 2.49860 -0.88310 2.26790 0.38039 -2.75180 2.87538 -0.25681 -0.05952 3.12886 3.09675 0.00195 3.09373 0.99291 -1.09185 -0.09040 -2.19122 2.00721 0.94366 -2.16433 -1.14151 2.03369 3.03251 -0.07549 -3.09484 0.02791 0.01304 3.13580 3.11057 -0.02304 0.00345 -3.13015 3.11526 -0.02137 -0.00735 3.13921 -0.01189 -3.13781 3.12170 -0.00422 -3.12381 0.00411 0.01314 3.14106 0.00371 -3.12390 3.12968 0.00207 3.11821 -0.03242 0.00710 3.13965 -3.11726 0.02450 -0.00603 3.13572 -0.00101 3.13905 -3.13337 0.00669 -0.00113 3.14076 3.14030 -0.00100 -0.00598 3.13899 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0.00001 0.00004 0.00003 -0.00003 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00005 0.00015 0.00021 -0.00036 -0.00034 -0.00039 -0.00032 -0.00031 0.00011 0.00007 0.00007 0.00003 0.00008 0.00005 -0.00016 -0.00000 -0.00009 0.00006 0.00080 0.00076 0.00074 0.00083 0.00079 0.00076 0.00077 0.00072 0.00070 0.00016 0.00015 0.00016 0.00017 0.00017 0.00017 0.00020 0.00019 0.00020 -0.00004 0.00005 -0.00017 -0.00008 -0.00070 -0.00067 -0.00076 -0.00073 -0.00065 -0.00062 0.00054 0.00060 0.00053 0.00059 0.00042 0.00048 0.00007 0.00000 0.00004 -0.00003 0.00031 0.00029 0.00032 0.00037 0.00036 0.00038 -0.00037 -0.00040 -0.00036 -0.00039 -0.00032 -0.00036 0.00003 0.00003 0.00007 0.00006 0.00001 -0.00001 -0.00002 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00004 -0.00004 -0.00004 0.00007 0.00002 -0.00001 -0.00000 -0.00006 0.00010 -0.00005 -0.00006 -0.00003 0.00003 0.00003 -0.00005 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00007 0.00004 0.00003 -0.00001 -0.00000 0.00001 -0.00005 0.00001 0.00004 0.00003 -0.00003 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00005 0.00015 0.00021 -0.00036 -0.00034 -0.00039 -0.00032 -0.00031 0.00011 0.00007 0.00007 0.00003 0.00008 0.00005 -0.00016 -0.00000 -0.00009 0.00006 0.00080 0.00076 0.00074 0.00083 0.00079 0.00076 0.00077 0.00072 0.00070 0.00016 0.00015 0.00016 0.00017 0.00017 0.00017 0.00020 0.00019 0.00020 -0.00004 0.00005 -0.00017 -0.00008 -0.00070 -0.00067 -0.00076 -0.00073 -0.00065 -0.00062 0.00054 0.00060 0.00053 0.00059 0.00042 0.00048 0.00007 0.00000 0.00004 -0.00003 0.00031 0.00029 0.00032 0.00037 0.00036 0.00038 -0.00037 -0.00040 -0.00036 -0.00039 -0.00032 -0.00036 0.00003 0.00003 0.00007 0.00006 0.00001 -0.00001 -0.00002 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 3.31524 2.54551 2.56478 2.56418 2.55822 2.73342 2.29486 2.60498 2.63988 2.17719 2.84220 2.90053 2.86633 2.86915 2.92480 2.78759 2.05064 2.78804 2.04599 2.05496 2.06668 2.06716 2.06773 2.06871 2.06523 2.51627 2.04614 2.83812 2.86072 2.78443 2.06309 2.64013 2.62815 2.62550 2.04354 2.64207 2.04791 2.64181 2.62441 2.04843 2.04788 2.62756 2.62878 2.63609 2.04804 2.63511 2.04609 2.63703 2.04903 2.63695 2.04906 2.04879 2.06867 2.06360 2.11295 2.03504 2.10986 2.00244 1.97281 2.14485 2.02459 2.13088 1.94246 1.98520 2.17590 2.01264 2.16292 2.00780 1.93068 1.98835 1.91004 1.91385 1.88743 1.87862 1.88250 1.92780 1.91842 1.95263 1.88631 1.88944 1.88749 2.17939 2.07121 2.03249 2.13773 1.97728 2.16813 2.15312 1.97684 2.15239 1.85903 1.91043 1.91723 1.94955 1.94155 1.88603 1.86665 1.86721 1.95500 1.85461 1.95975 1.95418 2.06585 2.10571 2.11113 2.08192 2.09390 2.10721 2.07667 2.10201 2.10448 2.14786 2.03216 2.10316 2.10768 2.09030 2.08510 2.08562 2.07942 2.11806 2.08355 2.07735 2.12189 2.07640 2.08621 2.12054 2.07670 2.08674 2.11974 2.09897 2.08688 2.09733 2.09885 2.08687 2.09746 2.09352 2.09470 2.09496 3.12133 3.12643 0.00821 -3.12410 2.91097 -1.26182 0.80638 -0.10651 3.03032 1.59065 -1.58068 -0.00765 -2.59239 2.51151 -0.07323 0.01486 2.51438 -2.44659 0.05293 -0.62535 1.48970 -2.73183 0.64650 2.76155 -1.45998 3.11846 -1.04968 1.01198 2.66984 -1.53344 0.56378 1.46953 -2.73375 -0.63654 -1.04537 1.03454 3.13175 -0.01125 -2.48096 2.41444 -0.05527 3.05855 -0.09799 1.78137 -1.37517 -0.62866 2.49798 -0.88256 2.26850 0.38092 -2.75121 2.87580 -0.25633 -0.05945 3.12886 3.09679 0.00192 3.09403 0.99320 -1.09153 -0.09003 -2.19086 2.00759 0.94329 -2.16473 -1.14186 2.03330 3.03219 -0.07584 -3.09481 0.02794 0.01311 3.13586 3.11058 -0.02305 0.00343 -3.13020 3.11521 -0.02143 -0.00739 3.13916 -0.01193 -3.13781 3.12169 -0.00419 -3.12381 0.00410 0.01314 3.14106 0.00375 -3.12385 3.12968 0.00208 3.11817 -0.03245 0.00710 3.13966 -3.11721 0.02454 -0.00603 3.13571 -0.00102 3.13905 -3.13340 0.00667 -0.00113 3.14076 3.14031 -0.00098 -0.00597 3.13899 3.13715 -0.00107 0.00706 -3.13790 -3.13484 0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002177 0.000571 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.335469e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3448.1722972942 50 50 50 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 -0.0654409818 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.932718 0.000000 3.050363 2.173131 0.000000 3.100721 2.173352 2.171324 0.000000 4.473516 4.207964 5.537251 4.340131 0.000000 5.298324 6.288230 7.232581 5.991852 2.252366 0.000000 7.145570 3.490925 5.580375 4.977859 5.080972 7.273578 0.000000 7.843956 6.853518 8.597381 7.144252 3.399946 3.684926 5.901962 0.000000 4.649380 5.139494 6.024473 5.905921 3.076068 3.663167 6.529091 5.481676 0.000000 3.151227 4.214824 4.731542 4.684384 2.914266 3.765264 6.341488 6.015129 1.504046 0.000000 4.026247 5.228119 5.952235 5.416966 2.364048 2.380518 6.850153 5.060172 1.534874 1.547743 0.000000 5.614117 4.994400 6.351666 6.148857 3.067819 4.148466 5.566275 4.796105 1.516794 2.630003 2.654521 0.000000 5.516179 6.432424 7.080016 7.223225 4.527296 4.640171 7.877262 6.632091 1.518284 2.571412 2.571204 2.531433 0.000000 2.724047 2.743675 3.462880 3.393789 2.749422 4.325015 5.167898 5.993688 2.616770 1.475118 2.645251 3.088205 3.873478 0.000000 4.501930 5.223153 6.224470 5.179094 1.353735 1.214390 6.388077 3.831123 2.666181 2.668606 1.475377 3.153862 3.873017 3.155084 0.000000 1.754348 2.363610 2.375641 2.370953 3.483312 4.976984 5.463655 6.802162 3.854915 2.489010 3.587417 4.415982 5.007111 1.331556 3.937303 0.000000 5.425968 4.730410 6.210091 4.613475 1.446470 2.707982 4.932924 2.625373 4.474414 4.342572 3.714989 4.239372 5.900859 3.980484 2.407317 4.467043 0.000000 2.722987 1.347028 1.357210 1.356915 4.225052 6.011021 4.747233 7.248951 5.108341 3.882902 4.923286 5.350627 6.336465 2.495154 5.009170 1.501872 4.855087 0.000000 5.544668 3.870210 5.563195 3.892655 2.372486 4.157927 3.689657 3.470433 5.212583 4.891127 4.703579 4.781012 6.719053 4.074045 3.639963 4.337084 1.513824 4.244512 0.000000 6.759844 5.876978 7.532626 6.026962 2.384020 3.009163 5.353222 1.152115 4.886060 5.178218 4.317332 4.365407 6.176624 5.038889 3.002535 5.745320 1.473454 6.177684 2.472282 0.000000 5.900867 3.380269 5.404504 4.161299 2.852193 4.943244 2.433167 3.841936 5.063388 4.891813 4.974498 4.314935 6.544802 3.948149 4.194567 4.390900 2.500629 4.164677 1.397095 3.065262 0.000000 5.778522 4.175946 5.593631 3.627102 3.485446 5.005025 4.169009 4.480345 6.381173 5.834040 5.717333 6.091171 7.889192 4.884001 4.631876 4.782451 2.524336 4.387840 1.390758 3.525356 2.425935 0.000000 6.429777 3.185542 5.247493 4.153654 4.140471 6.275510 1.378493 5.061621 6.137237 5.830136 6.158618 5.353950 7.593339 4.661355 5.491137 4.862473 3.779529 4.206760 2.404404 4.365175 1.389357 2.792259 0.000000 6.337974 4.027325 5.457525 3.640390 4.606103 6.333661 3.637853 5.555170 7.267060 6.649821 6.781695 6.864920 8.782882 5.486247 5.840617 5.233787 3.800145 4.443140 2.402781 4.697111 2.787053 1.398116 2.407281 0.000000 6.645857 3.552496 5.284765 3.912228 4.876686 6.881009 2.360173 5.807318 7.169187 6.654513 6.978439 6.560268 8.659322 5.395016 6.207686 5.274661 4.295587 4.358008 2.782472 5.044969 2.419987 2.422731 1.397983 1.388781 0.000000 7.265176 3.820108 5.923489 5.621885 4.993324 7.136432 1.396957 5.783109 5.848391 5.913028 6.447700 4.705870 7.064173 4.930883 6.178421 5.517861 5.121394 5.095037 4.194972 5.356183 2.801055 5.022768 2.381985 4.785529 3.637168 0.000000 8.336999 5.129802 7.252622 6.835510 5.457838 7.403854 2.406368 5.466099 6.240163 6.604754 6.910775 4.889986 7.359785 5.846627 6.560000 6.609549 5.467842 6.351569 4.733320 5.319838 3.389635 5.681279 3.234314 5.570322 4.499649 1.390445 0.000000 6.617727 3.324651 5.220893 5.390643 5.032796 7.168673 2.402562 6.467299 5.231750 5.222676 6.029394 4.221284 6.320949 4.256160 6.077895 4.875332 5.524652 4.561352 4.763105 5.937498 3.466017 5.641396 3.225585 5.486154 4.415689 1.391091 2.427767 0.000000 8.784275 5.874733 7.893844 7.707408 5.910873 7.681515 3.675843 5.883189 6.043619 6.659763 6.962360 4.588200 6.931874 6.140518 6.818629 7.083264 6.151801 7.042087 5.688715 5.867265 4.396049 6.788721 4.479944 6.825176 5.807693 2.399599 1.394957 2.794698 0.000000 7.182188 4.395986 6.090272 6.467299 5.523802 7.457391 3.673132 6.820300 5.002595 5.300571 6.094185 3.872949 5.824344 4.660762 6.359652 5.509719 6.202999 5.490939 5.714001 6.430980 4.455445 6.755926 4.473756 6.757084 5.743116 2.399930 2.795128 1.394442 2.416357 0.000000 8.259037 5.571184 7.388460 7.547920 5.939892 7.705027 4.168426 6.549092 5.436424 6.048433 6.568467 4.072119 6.157339 5.610636 6.721146 6.596847 6.489351 6.671918 6.121470 6.396904 4.847795 7.263680 4.985225 7.341656 6.332986 2.771674 2.419759 2.419186 1.395457 1.395414 0.000000 2.867873 4.772968 4.819151 5.065017 3.890322 4.420562 7.248296 7.022228 2.206947 1.085145 2.189285 3.525868 2.688166 2.154695 3.466636 2.751587 5.291695 4.220391 5.844591 6.178343 5.897431 6.676088 6.762276 7.462697 7.506821 6.833931 7.584618 6.024759 7.594185 6.046243 6.869085 0.000000 4.291028 6.145458 6.617836 6.126546 3.274955 2.552764 7.924104 5.726772 2.224723 2.232990 1.082691 3.524775 2.664101 3.498907 2.115172 4.264747 4.503615 5.684193 5.611438 5.048278 6.002093 6.537137 7.198174 7.660811 7.956952 7.528004 7.969955 7.078613 7.969592 7.083998 7.537970 2.400910 0.000000 5.440236 4.307933 5.906078 5.457330 2.376146 3.934955 4.610474 4.119452 2.195650 2.836555 2.858306 1.087442 3.497037 2.823324 2.901920 4.065135 3.386768 4.788579 3.757586 3.584011 3.231260 5.084923 4.303620 5.822834 5.509232 3.880857 4.133971 3.608369 4.105766 3.580143 3.835290 3.877364 3.880571 0.000000 5.968649 5.011409 6.340083 6.465715 3.981266 5.220912 5.530866 5.682598 2.144974 3.092703 3.527401 1.093640 2.776322 3.386764 4.181377 4.678688 5.129919 5.498044 5.445370 5.286058 4.750434 6.726520 5.577307 7.330648 6.841790 4.499033 4.703105 3.777514 4.206311 3.144987 3.401927 3.838517 4.348629 1.766135 0.000000 6.542130 5.992981 7.418240 7.084016 3.523725 4.178824 6.165221 4.473562 2.147875 3.498024 3.104968 1.093892 2.762255 4.110056 3.427927 5.427147 4.516886 6.372755 5.237859 4.293451 4.827532 6.599664 5.948993 7.455824 7.186825 5.247628 5.153159 4.940960 4.701589 4.470689 4.335759 4.339591 3.810452 1.760656 1.768174 0.000000 6.452068 7.255158 8.060827 8.044156 4.860307 4.662191 8.345135 6.422778 2.159541 3.455683 3.028397 2.790241 1.094198 4.739420 4.100438 5.924411 6.117438 7.232223 7.071148 6.143824 6.920553 8.304880 8.053108 9.272369 9.168822 7.473480 7.577933 6.859005 7.050962 6.277336 6.378142 3.682274 3.009998 3.791881 3.141650 2.572098 0.000000 5.892487 6.480074 7.097910 7.525484 5.214194 5.629684 7.891120 7.321148 2.153143 3.056515 3.472086 2.777258 1.094716 4.140872 4.761877 5.265163 6.596456 6.491655 7.239320 6.882644 6.875034 8.422638 7.790396 9.187771 8.912812 6.965355 7.272088 6.069663 6.716354 5.399826 5.765226 3.089896 3.680951 3.790684 2.573055 3.103316 1.771738 0.000000 5.214797 6.803375 7.142903 7.339384 4.951611 4.779631 8.619893 7.286568 2.176250 2.699167 2.700255 3.486191 1.092872 4.126661 4.121415 5.063082 6.344170 6.493703 7.221377 6.754205 7.197098 8.287206 8.246086 9.220299 9.208581 7.906507 8.304073 7.125748 7.951371 6.719185 7.162587 2.410657 2.407787 4.346814 3.775338 3.771120 1.772256 1.771429 0.000000 3.694032 2.338647 3.689466 3.575411 2.713503 4.649788 4.200039 5.596186 2.830619 2.209271 3.173399 2.726693 4.172314 1.082767 3.454081 2.056667 3.797432 2.654299 3.655205 4.712437 3.197073 4.595923 3.841292 5.069710 4.753852 3.862038 4.778740 3.208223 5.098835 3.677072 4.620083 3.051556 4.168980 2.225554 2.893198 3.765108 4.934660 4.314003 4.667491 0.000000 5.407467 5.298465 6.503866 4.724426 2.087223 2.540347 5.813839 3.144367 5.059316 4.771031 4.012506 5.079201 6.419328 4.493255 2.617003 4.768362 1.091740 5.185740 2.163605 2.088190 3.413911 2.625750 4.562720 4.018024 4.810672 6.129721 6.524422 6.513393 7.241198 7.232171 7.568097 5.593215 4.603789 4.326840 6.020107 5.340459 6.635502 7.210788 6.708166 4.527340 0.000000 6.070129 3.707167 5.756826 4.800137 2.681550 4.737585 2.703511 3.558521 4.383677 4.491524 4.539280 3.421269 5.799391 3.754204 3.910638 4.501636 2.685977 4.535165 2.151939 2.936859 1.081397 3.401700 2.152993 3.868418 3.403662 2.496087 2.853658 3.035449 3.603351 3.749067 3.991577 5.546966 5.595919 2.343892 3.825285 3.863177 6.101097 6.080582 6.557479 2.893218 3.746306 0.000000 5.857760 4.935566 6.063954 3.955856 3.788666 4.860947 5.252392 4.708919 6.780837 6.172985 5.893664 6.670207 8.249990 5.361325 4.711987 5.159489 2.736386 4.890750 2.153050 3.752314 3.407988 1.083704 3.875867 2.161177 3.405170 6.083216 6.705726 6.654463 7.771476 7.727950 8.231595 6.938065 6.578192 5.730637 7.405081 7.131607 8.639123 8.885400 8.541577 5.261632 2.382072 4.295699 0.000000 6.812742 4.715582 5.843298 3.979450 5.523785 7.102499 4.499915 6.431819 8.219895 7.502689 7.645613 7.899681 9.729680 6.317665 6.689745 5.891555 4.674049 4.982738 3.386441 5.587936 3.871019 2.152796 3.388472 1.083984 2.141223 5.738085 6.542795 6.425460 7.833424 7.736161 8.359863 8.246003 8.468060 6.871957 8.368919 8.505748 10.246276 10.150659 10.105284 5.991044 4.703134 4.952386 2.487572 0.000000 7.312732 3.971299 5.550728 4.417134 5.914371 7.950639 2.555664 6.808694 8.051654 7.498774 7.944001 7.408755 9.515753 6.165872 7.245831 5.949507 5.378787 4.843233 3.865986 6.096823 3.393622 3.411741 2.145757 2.160863 1.083689 3.945645 4.841842 4.716843 6.184281 6.087054 6.713206 8.306349 8.931170 6.380006 7.579102 8.066964 10.063836 9.688450 10.072808 5.498346 5.878438 4.288931 4.310532 2.485975 0.000000 8.964210 5.745121 7.906666 7.246344 5.793070 7.652453 2.624549 5.250655 6.961786 7.328193 7.480035 5.616496 8.135467 6.560683 6.935127 7.267554 5.532326 6.944603 4.737916 5.228179 3.508418 5.572059 3.286225 5.412192 4.391864 2.143225 1.083775 3.401098 2.168006 3.878688 3.410795 8.348425 8.529779 4.785108 5.573260 5.772364 8.283867 8.141047 9.073380 5.523435 6.541205 3.156095 6.569940 6.331512 4.704625 0.000000 5.924366 2.474250 4.226520 4.627111 5.076255 7.253956 2.618155 6.979077 5.304415 4.994915 5.993840 4.566611 6.418800 3.842587 6.118867 4.213612 5.637297 3.717645 4.795783 6.298066 3.642363 5.505093 3.273732 5.261949 4.241148 2.143280 3.400245 1.082746 3.877245 2.166202 3.409035 5.686870 7.014683 3.971080 4.154422 5.440594 7.099395 6.168593 7.096074 2.903958 6.528300 3.447061 6.482698 6.119083 4.475709 4.280117 0.000000 9.712139 6.915075 8.951019 8.682086 6.547968 8.134766 4.550763 6.001299 6.655853 7.429578 7.576133 5.150279 7.444665 7.037177 7.376618 8.039225 6.699894 8.060104 6.349226 6.189174 5.134278 7.470767 5.292841 7.560885 6.590867 3.382571 2.148130 3.878998 1.084302 3.400192 2.154940 8.377892 8.540530 4.749774 4.821055 5.042849 7.415135 7.249148 8.502197 6.025274 7.779508 4.318530 8.416627 8.563617 6.974042 2.496368 4.961516 0.000000 6.988951 4.561620 5.938411 6.642461 5.918092 7.756909 4.546770 7.563953 4.885404 5.128638 6.104141 3.972121 5.506080 4.594234 6.609207 5.421867 6.784858 5.513137 6.390627 7.117523 5.225482 7.418635 5.283913 7.451858 6.489694 3.382937 3.879438 2.147663 3.400266 1.084316 2.155006 5.714313 7.018352 3.922967 3.062354 4.656441 6.055542 4.919061 6.337194 3.757924 7.766101 4.534939 8.346096 8.405332 6.820120 4.962969 2.494553 4.298137 0.000000 8.854511 6.453228 8.148028 8.429638 6.594149 8.173595 5.252589 7.122785 5.647085 6.432084 6.921479 4.308675 6.113399 6.200247 7.215126 7.265906 7.244041 7.479368 7.028942 7.060788 5.813011 8.227433 6.043833 8.378098 7.402313 3.855843 3.401329 3.400862 2.153230 2.153367 1.084171 7.178154 7.811627 4.328085 3.513731 4.419954 6.236451 5.605122 7.145957 5.293901 8.314437 4.888119 9.162057 9.408125 7.796520 4.308885 4.307224 2.482710 2.483091 0.000000 C23H19ClF3NO3 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 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8073,-1.5281,-.9998;.0648,-2.0475,-1.4508;-1.5907,-3.1309,-2.3498;-1.3061,-3.176,-.1976;-.91,.805,1.4851;-2.3902,1.9158,2.769;3.3089,-1.3199,-.3863;1.1317,2.2111,3.8119;-1.8388,2.6778,-.7714;-2.4351,1.3082,-.9467;-2.6032,2.0491,.4018;-.3363,2.8746,-.7055;-2.5589,3.8255,-1.4566;-1.6158,.0882,-1.0736;-1.9845,1.6082,1.6665;-2.0998,-1.1505,-1.1405;-.2288,.2886,2.652;-1.233,-2.3683,-1.2856;.6903,-.8103,2.1626;.5215,1.3763,3.304;1.5965,-.5121,1.1419;.6038,-2.0942,2.6899;2.41,-1.5201,.6395;1.444,-3.0916,2.1861;2.3433,-2.8138,1.1648;3.3121,-.0799,-1.0297;4.1475,.9287,-.5628;2.503,.1031,-2.1464;4.1647,2.1542,-1.2289;2.5288,1.3316,-2.8056;3.3546,2.3585,-2.3466;-3.3726,1.2637,-1.4914;-3.5907,2.455,.5816;.1917,2.0718,-.1964;.0649,2.9567,-1.7196;-.11,3.8063,-.1788;-2.3786,4.7633,-.9226;-2.1877,3.9406,-2.4801;-3.6381,3.6596,-1.5026;-.5393,.1891,-1.1314;-.9585,-.0955,3.3675;1.6467,.4906,.7399;-.1097,-2.3187,3.4742;1.3848,-4.0976,2.5854;2.9875,-3.5833,.756;4.7627,.7508,.3115;1.8688,-.7066,-2.485;4.8108,2.9484,-.8717;1.9025,1.4843,-3.6775;3.3692,3.3134,-2.8598; 0.1518692 0.1288556 0.1158964 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.41D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50148713285 -1928.50148713 1 1.921695257268e+03 -1.142366455019e+04 4.125358115649e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15454 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.93D-14 1.00D-09 XBig12= 3.45D+02 6.32D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.93D-14 1.00D-09 XBig12= 6.17D+01 9.67D-01. 150 vectors produced by pass 2 Test12= 7.93D-14 1.00D-09 XBig12= 9.75D-01 7.18D-02. 150 vectors produced by pass 3 Test12= 7.93D-14 1.00D-09 XBig12= 4.81D-03 6.62D-03. 150 vectors produced by pass 4 Test12= 7.93D-14 1.00D-09 XBig12= 1.41D-05 2.78D-04. 141 vectors produced by pass 5 Test12= 7.93D-14 1.00D-09 XBig12= 2.66D-08 9.68D-06. 63 vectors produced by pass 6 Test12= 7.93D-14 1.00D-09 XBig12= 4.19D-11 3.45D-07. 3 vectors produced by pass 7 Test12= 7.93D-14 1.00D-09 XBig12= 5.76D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 957 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 394.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.284 13.172 443.991 -7.678 -19.360 374.399 409.127 23.242 495.946 -10.140 -10.036 422.316 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT199266.400S 2024-10-10T11:34:03.000 -101.57461 -24.72974 -24.72438 -24.72345 -19.19288 -19.17172 -19.13177 -14.33433 -10.44863 -10.32569 -10.29231 -10.25913 -10.24993 -10.24096 -10.23320 -10.21522 -10.21224 -10.20705 -10.20634 -10.20568 -10.18567 -10.18459 -10.18332 -10.18321 -10.18290 -10.18217 -10.18209 -10.18194 -10.17935 -10.16375 -10.16271 -9.48911 -7.25382 -7.24388 -7.24352 -1.33251 -1.24665 -1.24049 -1.13465 -1.08926 -1.04524 -0.93461 -0.91249 -0.89341 -0.88035 -0.86467 -0.81716 -0.79797 -0.77139 -0.75956 -0.75511 -0.74950 -0.73839 -0.72708 -0.69736 -0.67875 -0.64957 -0.64355 -0.62433 -0.62298 -0.61505 -0.61073 -0.60829 -0.59153 -0.56302 -0.55936 -0.55246 -0.54923 -0.51890 -0.51060 -0.50625 -0.49614 -0.49005 -0.48770 -0.48390 -0.48170 -0.47884 -0.46921 -0.46070 -0.45404 -0.45333 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2.26210 2.27102 2.28910 2.29400 2.29965 2.32434 2.33493 2.34201 2.35347 2.36416 2.39172 2.41265 2.41818 2.42142 2.43060 2.44388 2.45059 2.46339 2.46638 2.48187 2.48477 2.49601 2.50786 2.51002 2.52458 2.53189 2.55192 2.56150 2.57884 2.58465 2.61522 2.62008 2.62853 2.65112 2.65703 2.66087 2.66527 2.67819 2.69191 2.71686 2.71742 2.72666 2.73449 2.74481 2.75065 2.75443 2.76407 2.76910 2.77102 2.77686 2.78094 2.78939 2.79082 2.79929 2.80027 2.80200 2.81249 2.81705 2.82349 2.82550 2.83341 2.84338 2.84599 2.85292 2.85406 2.87557 2.88303 2.89082 2.89404 2.89983 2.90330 2.90777 2.92208 2.93081 2.93671 2.94161 2.95230 2.95594 2.96751 2.97914 2.98177 2.98492 2.99778 3.01208 3.02773 3.03427 3.04671 3.06925 3.07873 3.09080 3.11130 3.11680 3.12280 3.13218 3.13828 3.15065 3.16339 3.16964 3.18344 3.19423 3.20193 3.22210 3.22991 3.25215 3.26816 3.29066 3.33389 3.33788 3.35260 3.35861 3.37816 3.38234 3.40580 3.43183 3.44451 3.45037 3.53307 3.54315 3.55097 3.55804 3.58226 3.60164 3.63486 3.63871 3.66610 3.67855 3.69866 3.70617 3.71687 3.73823 3.73953 3.74346 3.76331 3.77217 3.78363 3.79604 3.80960 3.82584 3.84739 3.86073 3.88940 3.90333 3.91955 3.95089 3.98903 4.00857 4.01548 4.02382 4.03377 4.03601 4.09885 4.10094 4.11314 4.13564 4.15197 4.15680 4.15894 4.17254 4.18481 4.19493 4.19880 4.26690 4.30896 4.37449 4.55471 4.57589 4.65571 4.70730 4.83806 4.85692 4.92380 4.96703 5.10459 5.14179 5.17251 5.23770 5.45464 5.47100 5.65085 5.88060 5.89147 6.32929 6.37838 6.38891 6.41288 6.43599 6.46894 6.50116 6.73331 6.81516 9.81451 23.52133 23.61863 23.64100 23.67757 23.79297 23.80750 23.87517 23.88515 23.94834 23.95700 23.96413 23.97732 23.98604 24.00306 24.02306 24.07703 24.07955 24.09205 24.09872 24.18387 24.19472 24.22039 24.34920 25.92281 26.21521 26.72383 35.87548 49.94129 49.99107 50.01550 66.75835 66.78206 66.83060 215.81458 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 49 50 Cl F F F O O O N C C C C 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 0.469655 -0.052895 -0.071285 -0.036108 0.151820 -0.295168 -0.072345 -0.309493 -0.129731 -0.065948 -0.213011 -0.785756 -0.160601 -0.096167 -0.087181 -0.045308 0.263087 -0.151133 0.624491 -0.381601 -0.064282 -0.514186 -0.530305 -0.034968 -0.016269 -0.205803 -0.179486 0.064707 -0.145046 -0.117807 -0.188495 0.206885 0.208521 0.130624 0.176252 0.173392 0.172707 0.168196 0.160034 0.197036 0.250356 0.218514 0.155827 0.166766 0.161958 0.163369 0.178121 0.165199 0.163707 0.159153 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.469655 -0.052895 -0.071285 -0.036108 0.151820 -0.295168 -0.072345 -0.309493 -0.129731 0.140937 -0.004490 -0.305488 0.340336 0.100869 -0.087181 -0.045308 0.513443 -0.151133 0.624491 -0.381601 0.154231 -0.358358 -0.530305 0.131798 0.145689 -0.205803 -0.016117 0.242827 0.020153 0.045900 -0.029342 -0.00000 -3.17355683e-01 5.70773066e-01 -1.95554225e+00 3.65283692e+02 1.31720002e+01 4.43990745e+02 -7.67775854e+00 -1.93601390e+01 3.74398671e+02 -9.2637 -0.0016 -0.0013 -0.0011 4.1655 7.2190 15.7614 21.3220 28.4134 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9140 21.0138 28.3539 38.5642 41.2900 42.9164 43.3159 51.7316 60.0663 62.9439 68.0392 98.6652 103.0315 129.8201 138.1855 174.5829 177.5225 202.7318 215.3895 217.3539 226.3857 236.2781 251.2116 270.3812 276.8453 285.7988 304.7457 322.7894 366.3368 368.8659 390.1782 400.4250 409.1119 424.2657 434.4697 463.8719 475.8636 477.8376 487.3738 490.2189 534.7078 545.3214 579.6449 591.8144 614.3723 618.3644 627.5788 629.5402 645.4101 651.3510 670.8296 706.7993 708.8383 715.6632 730.3352 764.2108 793.4255 801.6163 807.6797 824.1976 846.6542 850.6999 872.8273 903.6394 908.9884 916.5818 932.5539 935.2014 943.0916 963.7069 974.9839 984.9587 990.8347 995.2569 1008.0298 1010.3277 1014.4725 1015.2908 1019.4076 1024.1229 1039.7994 1059.0676 1063.2360 1086.1785 1092.8190 1105.8217 1107.4213 1140.5268 1170.8465 1176.7542 1177.2239 1180.4074 1186.9762 1221.1533 1223.3784 1251.1278 1258.7696 1281.0756 1294.1999 1317.5013 1330.7732 1339.1703 1340.6041 1349.5657 1357.6562 1366.1110 1377.6418 1414.9825 1424.4056 1437.1924 1472.3133 1474.7474 1476.3692 1483.3022 1496.8746 1512.2630 1514.1300 1518.9472 1622.2518 1629.5228 1637.7874 1639.3110 1700.5808 1718.2422 2351.0455 3020.7648 3037.6542 3082.8644 3089.2492 3096.5613 3097.5255 3142.0113 3164.3141 3168.1811 3176.3808 3177.1247 3178.6394 3187.3531 3187.8768 3195.7222 3197.2916 3197.6191 3205.7555 3218.7510 5.9902 12.4310 7.1503 7.3500 7.3152 7.0603 7.2569 5.7585 8.2091 7.4945 8.0089 6.1788 6.4166 5.1958 3.8693 2.5597 3.9274 5.2372 6.0095 4.5409 1.5853 3.1930 6.4485 4.1512 1.8218 5.4374 4.8243 5.0884 7.7554 7.4551 3.4346 3.8242 5.7338 2.9613 6.7299 3.9102 4.1951 3.5163 4.4198 5.4615 4.8256 13.7400 7.0431 6.0493 5.1877 8.2091 5.1940 5.2748 6.3316 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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;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7934,2.2102,3.4779;-.8475,-1.3753,1.863;-1.5007,-.7355,3.8344;.5894,-.5576,3.2737;1.0992,1.5009,-.513;1.9261,3.5666,-.8623;.1596,-3.4879,-.7272;3.0512,.9959,-3.2505;-1.6459,2.7779,-1.0573;-1.4622,2.5352,.4156;-.3906,3.3307,-.3683;-1.5488,1.6404,-2.0559;-2.6692,3.8282,-1.4508;-1.1901,1.1996,.9795;.9817,2.846,-.6102;-.933,.9528,2.2625;2.4029,.9054,-.7081;-.676,-.425,2.8022;2.2996,-.5248,-.223;2.7644,.9719,-2.135;1.2923,-1.3346,-.7535;3.1622,-1.0052,.7565;1.1446,-2.6329,-.2812;3.0118,-2.3206,1.2058;2.0092,-3.1352,.6958;-.8066,-2.9843,-1.6015;-.5948,-3.0671,-2.9732;-1.9757,-2.4434,-1.0763;-1.5778,-2.5871,-3.8388;-2.9524,-1.9677,-1.9505;-2.7539,-2.0347,-3.3301;-2.0271,3.1826,1.0785;-.3921,4.3988,-.1912;-.803,.8915,-1.8001;-2.5189,1.1418,-2.1351;-1.2943,2.0379,-3.0428;-2.4121,4.2688,-2.4188;-3.6594,3.3697,-1.5384;-2.7307,4.633,-.7139;-1.2097,.3426,.318;3.1529,1.4618,-.1425;.627,-.943,-1.5107;3.9339,-.3664,1.1698;3.6749,-2.707,1.9714;1.8737,-4.1508,1.0487;.3293,-3.4931,-3.3463;-2.1089,-2.3999,-.0027;-1.4217,-2.6447,-4.9103;-3.8676,-1.5449,-1.5514;-3.5142,-1.6606,-4.0065; Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7934,2.2102,3.4779;-.8475,-1.3753,1.863;-1.5007,-.7355,3.8344;.5894,-.5576,3.2737;1.0992,1.5009,-.513;1.9261,3.5666,-.8622;.1596,-3.4879,-.7272;3.0512,.9959,-3.2505;-1.6459,2.7779,-1.0573;-1.4622,2.5352,.4156;-.3906,3.3307,-.3683;-1.5488,1.6404,-2.0559;-2.6692,3.8282,-1.4508;-1.1901,1.1996,.9795;.9817,2.846,-.6102;-.933,.9528,2.2625;2.4029,.9054,-.7081;-.676,-.425,2.8022;2.2996,-.5248,-.223;2.7644,.9719,-2.135;1.2923,-1.3346,-.7535;3.1622,-1.0052,.7565;1.1446,-2.6329,-.2812;3.0118,-2.3206,1.2058;2.0092,-3.1352,.6958;-.8066,-2.9843,-1.6015;-.5948,-3.0671,-2.9732;-1.9757,-2.4434,-1.0763;-1.5778,-2.5871,-3.8388;-2.9524,-1.9677,-1.9505;-2.7539,-2.0347,-3.3301;-2.0271,3.1826,1.0785;-.3921,4.3988,-.1912;-.803,.8915,-1.8001;-2.5189,1.1418,-2.1351;-1.2943,2.0379,-3.0428;-2.4121,4.2688,-2.4188;-3.6594,3.3697,-1.5384;-2.7307,4.633,-.7139;-1.2097,.3426,.318;3.1529,1.4618,-.1425;.627,-.943,-1.5107;3.9339,-.3664,1.1698;3.6749,-2.707,1.9714;1.8737,-4.1508,1.0487;.3293,-3.4931,-3.3463;-2.1089,-2.3999,-.0027;-1.4217,-2.6447,-4.9103;-3.8676,-1.5449,-1.5514;-3.5142,-1.6606,-4.0065; oldchk=opt-b3lyp-pople.chk #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 CONF86 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 49 50 35 19 19 19 16 16 16 14 12 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3448.1722972942 50 50 50 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 -0.0654409818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.932718 0.000000 3.050363 2.173131 0.000000 3.100721 2.173352 2.171324 0.000000 4.473516 4.207964 5.537251 4.340131 0.000000 5.298324 6.288230 7.232581 5.991852 2.252366 0.000000 7.145570 3.490925 5.580375 4.977859 5.080972 7.273578 0.000000 7.843956 6.853518 8.597381 7.144252 3.399946 3.684926 5.901962 0.000000 4.649380 5.139494 6.024473 5.905921 3.076068 3.663167 6.529091 5.481676 0.000000 3.151227 4.214824 4.731542 4.684384 2.914266 3.765264 6.341488 6.015129 1.504046 0.000000 4.026247 5.228119 5.952235 5.416966 2.364048 2.380518 6.850153 5.060172 1.534874 1.547743 0.000000 5.614117 4.994400 6.351666 6.148857 3.067819 4.148466 5.566275 4.796105 1.516794 2.630003 2.654521 0.000000 5.516179 6.432424 7.080016 7.223225 4.527296 4.640171 7.877262 6.632091 1.518284 2.571412 2.571204 2.531433 0.000000 2.724047 2.743675 3.462880 3.393789 2.749422 4.325015 5.167898 5.993688 2.616770 1.475118 2.645251 3.088205 3.873478 0.000000 4.501930 5.223153 6.224470 5.179094 1.353735 1.214390 6.388077 3.831123 2.666181 2.668606 1.475377 3.153862 3.873017 3.155084 0.000000 1.754348 2.363610 2.375641 2.370953 3.483312 4.976984 5.463655 6.802162 3.854915 2.489010 3.587417 4.415982 5.007111 1.331556 3.937303 0.000000 5.425968 4.730410 6.210091 4.613475 1.446470 2.707982 4.932924 2.625373 4.474414 4.342572 3.714989 4.239372 5.900859 3.980484 2.407317 4.467043 0.000000 2.722987 1.347028 1.357210 1.356915 4.225052 6.011021 4.747233 7.248951 5.108341 3.882902 4.923286 5.350627 6.336465 2.495154 5.009170 1.501872 4.855087 0.000000 5.544668 3.870210 5.563195 3.892655 2.372486 4.157927 3.689657 3.470433 5.212583 4.891127 4.703579 4.781012 6.719053 4.074045 3.639963 4.337084 1.513824 4.244512 0.000000 6.759844 5.876978 7.532626 6.026962 2.384020 3.009163 5.353222 1.152115 4.886060 5.178218 4.317332 4.365407 6.176624 5.038889 3.002535 5.745320 1.473454 6.177684 2.472282 0.000000 5.900867 3.380269 5.404504 4.161299 2.852193 4.943244 2.433167 3.841936 5.063388 4.891813 4.974498 4.314935 6.544802 3.948149 4.194567 4.390900 2.500629 4.164677 1.397095 3.065262 0.000000 5.778522 4.175946 5.593631 3.627102 3.485446 5.005025 4.169009 4.480345 6.381173 5.834040 5.717333 6.091171 7.889192 4.884001 4.631876 4.782451 2.524336 4.387840 1.390758 3.525356 2.425935 0.000000 6.429777 3.185542 5.247493 4.153654 4.140471 6.275510 1.378493 5.061621 6.137237 5.830136 6.158618 5.353950 7.593339 4.661355 5.491137 4.862473 3.779529 4.206760 2.404404 4.365175 1.389357 2.792259 0.000000 6.337974 4.027325 5.457525 3.640390 4.606103 6.333661 3.637853 5.555170 7.267060 6.649821 6.781695 6.864920 8.782882 5.486247 5.840617 5.233787 3.800145 4.443140 2.402781 4.697111 2.787053 1.398116 2.407281 0.000000 6.645857 3.552496 5.284765 3.912228 4.876686 6.881009 2.360173 5.807318 7.169187 6.654513 6.978439 6.560268 8.659322 5.395016 6.207686 5.274661 4.295587 4.358008 2.782472 5.044969 2.419987 2.422731 1.397983 1.388781 0.000000 7.265176 3.820108 5.923489 5.621885 4.993324 7.136432 1.396957 5.783109 5.848391 5.913028 6.447700 4.705870 7.064173 4.930883 6.178421 5.517861 5.121394 5.095037 4.194972 5.356183 2.801055 5.022768 2.381985 4.785529 3.637168 0.000000 8.336999 5.129802 7.252622 6.835510 5.457838 7.403854 2.406368 5.466099 6.240163 6.604754 6.910775 4.889986 7.359785 5.846627 6.560000 6.609549 5.467842 6.351569 4.733320 5.319838 3.389635 5.681279 3.234314 5.570322 4.499649 1.390445 0.000000 6.617727 3.324651 5.220893 5.390643 5.032796 7.168673 2.402562 6.467299 5.231750 5.222676 6.029394 4.221284 6.320949 4.256160 6.077895 4.875332 5.524652 4.561352 4.763105 5.937498 3.466017 5.641396 3.225585 5.486154 4.415689 1.391091 2.427767 0.000000 8.784275 5.874733 7.893844 7.707408 5.910873 7.681515 3.675843 5.883189 6.043619 6.659763 6.962360 4.588200 6.931874 6.140518 6.818629 7.083264 6.151801 7.042087 5.688715 5.867265 4.396049 6.788721 4.479944 6.825176 5.807693 2.399599 1.394957 2.794698 0.000000 7.182188 4.395986 6.090272 6.467299 5.523802 7.457391 3.673132 6.820300 5.002595 5.300571 6.094185 3.872949 5.824344 4.660762 6.359652 5.509719 6.202999 5.490939 5.714001 6.430980 4.455445 6.755926 4.473756 6.757084 5.743116 2.399930 2.795128 1.394442 2.416357 0.000000 8.259037 5.571184 7.388460 7.547920 5.939892 7.705027 4.168426 6.549092 5.436424 6.048433 6.568467 4.072119 6.157339 5.610636 6.721146 6.596847 6.489351 6.671918 6.121470 6.396904 4.847795 7.263680 4.985225 7.341656 6.332986 2.771674 2.419759 2.419186 1.395457 1.395414 0.000000 2.867873 4.772968 4.819151 5.065017 3.890322 4.420562 7.248296 7.022228 2.206947 1.085145 2.189285 3.525868 2.688166 2.154695 3.466636 2.751587 5.291695 4.220391 5.844591 6.178343 5.897431 6.676088 6.762276 7.462697 7.506821 6.833931 7.584618 6.024759 7.594185 6.046243 6.869085 0.000000 4.291028 6.145458 6.617836 6.126546 3.274955 2.552764 7.924104 5.726772 2.224723 2.232990 1.082691 3.524775 2.664101 3.498907 2.115172 4.264747 4.503615 5.684193 5.611438 5.048278 6.002093 6.537137 7.198174 7.660811 7.956952 7.528004 7.969955 7.078613 7.969592 7.083998 7.537970 2.400910 0.000000 5.440236 4.307933 5.906078 5.457330 2.376146 3.934955 4.610474 4.119452 2.195650 2.836555 2.858306 1.087442 3.497037 2.823324 2.901920 4.065135 3.386768 4.788579 3.757586 3.584011 3.231260 5.084923 4.303620 5.822834 5.509232 3.880857 4.133971 3.608369 4.105766 3.580143 3.835290 3.877364 3.880571 0.000000 5.968649 5.011409 6.340083 6.465715 3.981266 5.220912 5.530866 5.682598 2.144974 3.092703 3.527401 1.093640 2.776322 3.386764 4.181377 4.678688 5.129919 5.498044 5.445370 5.286058 4.750434 6.726520 5.577307 7.330648 6.841790 4.499033 4.703105 3.777514 4.206311 3.144987 3.401927 3.838517 4.348629 1.766135 0.000000 6.542130 5.992981 7.418240 7.084016 3.523725 4.178824 6.165221 4.473562 2.147875 3.498024 3.104968 1.093892 2.762255 4.110056 3.427927 5.427147 4.516886 6.372755 5.237859 4.293451 4.827532 6.599664 5.948993 7.455824 7.186825 5.247628 5.153159 4.940960 4.701589 4.470689 4.335759 4.339591 3.810452 1.760656 1.768174 0.000000 6.452068 7.255158 8.060827 8.044156 4.860307 4.662191 8.345135 6.422778 2.159541 3.455683 3.028397 2.790241 1.094198 4.739420 4.100438 5.924411 6.117438 7.232223 7.071148 6.143824 6.920553 8.304880 8.053108 9.272369 9.168822 7.473480 7.577933 6.859005 7.050962 6.277336 6.378142 3.682274 3.009998 3.791881 3.141650 2.572098 0.000000 5.892487 6.480074 7.097910 7.525484 5.214194 5.629684 7.891120 7.321148 2.153143 3.056515 3.472086 2.777258 1.094716 4.140872 4.761877 5.265163 6.596456 6.491655 7.239320 6.882644 6.875034 8.422638 7.790396 9.187771 8.912812 6.965355 7.272088 6.069663 6.716354 5.399826 5.765226 3.089896 3.680951 3.790684 2.573055 3.103316 1.771738 0.000000 5.214797 6.803375 7.142903 7.339384 4.951611 4.779631 8.619893 7.286568 2.176250 2.699167 2.700255 3.486191 1.092872 4.126661 4.121415 5.063082 6.344170 6.493703 7.221377 6.754205 7.197098 8.287206 8.246086 9.220299 9.208581 7.906507 8.304073 7.125748 7.951371 6.719185 7.162587 2.410657 2.407787 4.346814 3.775338 3.771120 1.772256 1.771429 0.000000 3.694032 2.338647 3.689466 3.575411 2.713503 4.649788 4.200039 5.596186 2.830619 2.209271 3.173399 2.726693 4.172314 1.082767 3.454081 2.056667 3.797432 2.654299 3.655205 4.712437 3.197073 4.595923 3.841292 5.069710 4.753852 3.862038 4.778740 3.208223 5.098835 3.677072 4.620083 3.051556 4.168980 2.225554 2.893198 3.765108 4.934660 4.314003 4.667491 0.000000 5.407467 5.298465 6.503866 4.724426 2.087223 2.540347 5.813839 3.144367 5.059316 4.771031 4.012506 5.079201 6.419328 4.493255 2.617003 4.768362 1.091740 5.185740 2.163605 2.088190 3.413911 2.625750 4.562720 4.018024 4.810672 6.129721 6.524422 6.513393 7.241198 7.232171 7.568097 5.593215 4.603789 4.326840 6.020107 5.340459 6.635502 7.210788 6.708166 4.527340 0.000000 6.070129 3.707167 5.756826 4.800137 2.681550 4.737585 2.703511 3.558521 4.383677 4.491524 4.539280 3.421269 5.799391 3.754204 3.910638 4.501636 2.685977 4.535165 2.151939 2.936859 1.081397 3.401700 2.152993 3.868418 3.403662 2.496087 2.853658 3.035449 3.603351 3.749067 3.991577 5.546966 5.595919 2.343892 3.825285 3.863177 6.101097 6.080582 6.557479 2.893218 3.746306 0.000000 5.857760 4.935566 6.063954 3.955856 3.788666 4.860947 5.252392 4.708919 6.780837 6.172985 5.893664 6.670207 8.249990 5.361325 4.711987 5.159489 2.736386 4.890750 2.153050 3.752314 3.407988 1.083704 3.875867 2.161177 3.405170 6.083216 6.705726 6.654463 7.771476 7.727950 8.231595 6.938065 6.578192 5.730637 7.405081 7.131607 8.639123 8.885400 8.541577 5.261632 2.382072 4.295699 0.000000 6.812742 4.715582 5.843298 3.979450 5.523785 7.102499 4.499915 6.431819 8.219895 7.502689 7.645613 7.899681 9.729680 6.317665 6.689745 5.891555 4.674049 4.982738 3.386441 5.587936 3.871019 2.152796 3.388472 1.083984 2.141223 5.738085 6.542795 6.425460 7.833424 7.736161 8.359863 8.246003 8.468060 6.871957 8.368919 8.505748 10.246276 10.150659 10.105284 5.991044 4.703134 4.952386 2.487572 0.000000 7.312732 3.971299 5.550728 4.417134 5.914371 7.950639 2.555664 6.808694 8.051654 7.498774 7.944001 7.408755 9.515753 6.165872 7.245831 5.949507 5.378787 4.843233 3.865986 6.096823 3.393622 3.411741 2.145757 2.160863 1.083689 3.945645 4.841842 4.716843 6.184281 6.087054 6.713206 8.306349 8.931170 6.380006 7.579102 8.066964 10.063836 9.688450 10.072808 5.498346 5.878438 4.288931 4.310532 2.485975 0.000000 8.964210 5.745121 7.906666 7.246344 5.793070 7.652453 2.624549 5.250655 6.961786 7.328193 7.480035 5.616496 8.135467 6.560683 6.935127 7.267554 5.532326 6.944603 4.737916 5.228179 3.508418 5.572059 3.286225 5.412192 4.391864 2.143225 1.083775 3.401098 2.168006 3.878688 3.410795 8.348425 8.529779 4.785108 5.573260 5.772364 8.283867 8.141047 9.073380 5.523435 6.541205 3.156095 6.569940 6.331512 4.704625 0.000000 5.924366 2.474250 4.226520 4.627111 5.076255 7.253956 2.618155 6.979077 5.304415 4.994915 5.993840 4.566611 6.418800 3.842587 6.118867 4.213612 5.637297 3.717645 4.795783 6.298066 3.642363 5.505093 3.273732 5.261949 4.241148 2.143280 3.400245 1.082746 3.877245 2.166202 3.409035 5.686870 7.014683 3.971080 4.154422 5.440594 7.099395 6.168593 7.096074 2.903958 6.528300 3.447061 6.482698 6.119083 4.475709 4.280117 0.000000 9.712139 6.915075 8.951019 8.682086 6.547968 8.134766 4.550763 6.001299 6.655853 7.429578 7.576133 5.150279 7.444665 7.037177 7.376618 8.039225 6.699894 8.060104 6.349226 6.189174 5.134278 7.470767 5.292841 7.560885 6.590867 3.382571 2.148130 3.878998 1.084302 3.400192 2.154940 8.377892 8.540530 4.749774 4.821055 5.042849 7.415135 7.249148 8.502197 6.025274 7.779508 4.318530 8.416627 8.563617 6.974042 2.496368 4.961516 0.000000 6.988951 4.561620 5.938411 6.642461 5.918092 7.756909 4.546770 7.563953 4.885404 5.128638 6.104141 3.972121 5.506080 4.594234 6.609207 5.421867 6.784858 5.513137 6.390627 7.117523 5.225482 7.418635 5.283913 7.451858 6.489694 3.382937 3.879438 2.147663 3.400266 1.084316 2.155006 5.714313 7.018352 3.922967 3.062354 4.656441 6.055542 4.919061 6.337194 3.757924 7.766101 4.534939 8.346096 8.405332 6.820120 4.962969 2.494553 4.298137 0.000000 8.854511 6.453228 8.148028 8.429638 6.594149 8.173595 5.252589 7.122785 5.647085 6.432084 6.921479 4.308675 6.113399 6.200247 7.215126 7.265906 7.244041 7.479368 7.028942 7.060788 5.813011 8.227433 6.043833 8.378098 7.402313 3.855843 3.401329 3.400862 2.153230 2.153367 1.084171 7.178154 7.811627 4.328085 3.513731 4.419954 6.236451 5.605122 7.145957 5.293901 8.314437 4.888119 9.162057 9.408125 7.796520 4.308885 4.307224 2.482710 2.483091 0.000000 C23H19ClF3NO3 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 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8073,-1.5281,-.9998;.0648,-2.0475,-1.4508;-1.5907,-3.1309,-2.3498;-1.3061,-3.176,-.1976;-.91,.805,1.4851;-2.3902,1.9158,2.769;3.3089,-1.3199,-.3863;1.1317,2.2111,3.8119;-1.8388,2.6778,-.7714;-2.4351,1.3082,-.9467;-2.6032,2.0491,.4018;-.3363,2.8746,-.7055;-2.5589,3.8255,-1.4566;-1.6158,.0882,-1.0736;-1.9845,1.6082,1.6665;-2.0998,-1.1505,-1.1405;-.2288,.2886,2.652;-1.233,-2.3683,-1.2856;.6903,-.8103,2.1626;.5215,1.3763,3.304;1.5965,-.5121,1.1419;.6038,-2.0942,2.6899;2.41,-1.5201,.6395;1.444,-3.0916,2.1861;2.3433,-2.8138,1.1648;3.3121,-.0799,-1.0297;4.1475,.9287,-.5628;2.503,.1031,-2.1464;4.1647,2.1542,-1.2289;2.5288,1.3316,-2.8056;3.3546,2.3585,-2.3466;-3.3726,1.2637,-1.4914;-3.5907,2.455,.5816;.1917,2.0718,-.1964;.0649,2.9567,-1.7196;-.11,3.8063,-.1788;-2.3786,4.7633,-.9226;-2.1877,3.9406,-2.4801;-3.6381,3.6596,-1.5026;-.5393,.1891,-1.1314;-.9585,-.0955,3.3675;1.6467,.4906,.7399;-.1097,-2.3187,3.4742;1.3848,-4.0976,2.5854;2.9875,-3.5833,.756;4.7627,.7508,.3115;1.8688,-.7066,-2.485;4.8108,2.9484,-.8717;1.9025,1.4843,-3.6775;3.3692,3.3134,-2.8598; 0.1518692 0.1288556 0.1158964 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.41D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50148713293 -1928.50148713284 0.000000000087 -1928.50148713 2 1.921695257442e+03 -1.142366455218e+04 4.125358117467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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. PT2641.900S 2024-10-10T11:45:48.000 -101.57461 -24.72974 -24.72438 -24.72345 -19.19288 -19.17172 -19.13177 -14.33433 -10.44863 -10.32569 -10.29231 -10.25913 -10.24993 -10.24096 -10.23320 -10.21522 -10.21224 -10.20705 -10.20634 -10.20568 -10.18567 -10.18459 -10.18332 -10.18321 -10.18290 -10.18217 -10.18209 -10.18194 -10.17935 -10.16375 -10.16271 -9.48911 -7.25382 -7.24388 -7.24352 -1.33251 -1.24665 -1.24049 -1.13465 -1.08926 -1.04524 -0.93461 -0.91249 -0.89341 -0.88035 -0.86467 -0.81716 -0.79797 -0.77139 -0.75956 -0.75511 -0.74950 -0.73839 -0.72708 -0.69736 -0.67875 -0.64957 -0.64355 -0.62433 -0.62298 -0.61505 -0.61073 -0.60829 -0.59153 -0.56302 -0.55936 -0.55246 -0.54923 -0.51890 -0.51060 -0.50625 -0.49614 -0.49005 -0.48770 -0.48390 -0.48170 -0.47884 -0.46921 -0.46070 -0.45404 -0.45333 -0.44988 -0.44673 -0.44327 -0.44012 -0.43208 -0.42901 -0.42530 -0.42291 -0.41630 -0.40866 -0.40256 -0.39615 -0.39487 -0.38924 -0.38550 -0.38348 -0.37953 -0.37490 -0.37292 -0.36793 -0.36203 -0.35694 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0.26182 0.26440 0.26705 0.26777 0.26919 0.27238 0.27427 0.27924 0.28052 0.28297 0.28510 0.28928 0.29145 0.29423 0.29685 0.29862 0.30005 0.30652 0.30930 0.31202 0.31393 0.31872 0.32242 0.32346 0.32477 0.33068 0.33440 0.33518 0.33819 0.34222 0.34601 0.34649 0.35086 0.35198 0.35441 0.35887 0.36341 0.36706 0.37151 0.37377 0.37673 0.38001 0.38436 0.38707 0.39090 0.39330 0.39552 0.40165 0.40605 0.40811 0.40973 0.41717 0.42076 0.42598 0.43622 0.43701 0.44143 0.44215 0.45273 0.45530 0.46091 0.46509 0.46954 0.47561 0.48222 0.48624 0.49282 0.49787 0.50402 0.50521 0.51108 0.51588 0.52199 0.53113 0.53861 0.54311 0.55155 0.55452 0.55876 0.56248 0.56527 0.57160 0.57330 0.57895 0.58199 0.58615 0.58975 0.59587 0.60289 0.60452 0.61129 0.61750 0.62016 0.62250 0.62802 0.63318 0.63771 0.63828 0.64810 0.65343 0.65439 0.65525 0.65773 0.66768 0.66881 0.67298 0.67685 0.67947 0.68446 0.68773 0.68890 0.69050 0.69657 0.70193 0.70354 0.70715 0.70751 0.71402 0.71519 0.71715 0.72238 0.72639 0.73249 0.73706 0.74176 0.74399 0.74895 0.75166 0.75521 0.76003 0.76682 0.76971 0.77417 0.77986 0.78153 0.78534 0.78841 0.79240 0.79905 0.80159 0.81026 0.81208 0.81564 0.82261 0.82808 0.83208 0.83633 0.83927 0.84617 0.84846 0.85458 0.85781 0.86386 0.86951 0.87771 0.87897 0.88489 0.88989 0.89619 0.90362 0.91342 0.91672 0.91791 0.91973 0.92329 0.93998 0.94455 0.95360 0.95874 0.96602 0.96793 0.97578 0.99030 0.99238 0.99583 1.00440 1.01108 1.01731 1.02133 1.02655 1.03656 1.03855 1.04174 1.04849 1.06185 1.06204 1.07109 1.07594 1.07915 1.08438 1.09071 1.10415 1.10747 1.11268 1.12070 1.12829 1.14230 1.14594 1.15598 1.16304 1.17570 1.18092 1.18501 1.19436 1.20449 1.21062 1.21699 1.23544 1.23673 1.25286 1.25847 1.26096 1.27681 1.29143 1.30050 1.31433 1.31510 1.32130 1.33887 1.34822 1.36647 1.37327 1.37529 1.38231 1.38531 1.39974 1.40647 1.40989 1.42784 1.43263 1.44287 1.44557 1.45235 1.46477 1.47327 1.47659 1.47896 1.48613 1.49294 1.49779 1.51006 1.51689 1.52199 1.52351 1.52483 1.53261 1.53837 1.54365 1.55142 1.55185 1.55820 1.56588 1.56957 1.57501 1.57782 1.58273 1.58613 1.58998 1.59861 1.60137 1.60696 1.61336 1.61921 1.62144 1.63805 1.64897 1.65332 1.65589 1.66150 1.66779 1.67308 1.67717 1.68064 1.68170 1.68938 1.69528 1.70492 1.70852 1.71522 1.72551 1.73449 1.73640 1.75212 1.75655 1.75839 1.76380 1.76955 1.77775 1.78915 1.79169 1.79738 1.80880 1.81430 1.81847 1.82642 1.83789 1.84249 1.85249 1.85801 1.87255 1.87597 1.88419 1.89050 1.89680 1.90360 1.90841 1.92360 1.92425 1.93127 1.93553 1.93907 1.94309 1.95277 1.96168 1.96598 1.97361 1.97905 1.98623 1.99321 1.99796 2.00747 2.00904 2.01816 2.02519 2.03085 2.03533 2.04335 2.04896 2.05604 2.06468 2.07818 2.08377 2.08626 2.10010 2.10332 2.10968 2.11676 2.11745 2.12413 2.13199 2.14512 2.14933 2.16660 2.18235 2.19526 2.19739 2.21513 2.23105 2.23444 2.24195 2.26210 2.27102 2.28910 2.29400 2.29965 2.32434 2.33493 2.34201 2.35347 2.36416 2.39172 2.41265 2.41818 2.42142 2.43060 2.44388 2.45059 2.46339 2.46638 2.48187 2.48477 2.49601 2.50786 2.51002 2.52458 2.53189 2.55192 2.56150 2.57884 2.58465 2.61522 2.62008 2.62853 2.65112 2.65703 2.66087 2.66527 2.67819 2.69191 2.71686 2.71742 2.72666 2.73449 2.74481 2.75065 2.75443 2.76407 2.76910 2.77102 2.77686 2.78094 2.78939 2.79082 2.79929 2.80027 2.80200 2.81249 2.81705 2.82349 2.82550 2.83341 2.84338 2.84599 2.85292 2.85406 2.87557 2.88303 2.89082 2.89404 2.89983 2.90330 2.90777 2.92208 2.93081 2.93671 2.94161 2.95230 2.95594 2.96751 2.97914 2.98177 2.98492 2.99778 3.01208 3.02773 3.03427 3.04671 3.06925 3.07873 3.09080 3.11130 3.11680 3.12280 3.13218 3.13828 3.15065 3.16339 3.16964 3.18344 3.19423 3.20193 3.22210 3.22991 3.25215 3.26816 3.29066 3.33389 3.33788 3.35260 3.35861 3.37816 3.38234 3.40580 3.43183 3.44451 3.45037 3.53307 3.54315 3.55097 3.55804 3.58226 3.60164 3.63486 3.63871 3.66610 3.67855 3.69866 3.70617 3.71687 3.73823 3.73953 3.74346 3.76331 3.77217 3.78363 3.79604 3.80960 3.82584 3.84739 3.86073 3.88940 3.90333 3.91955 3.95089 3.98903 4.00857 4.01548 4.02382 4.03377 4.03601 4.09885 4.10094 4.11314 4.13564 4.15197 4.15680 4.15894 4.17254 4.18481 4.19493 4.19880 4.26690 4.30896 4.37449 4.55471 4.57589 4.65571 4.70730 4.83806 4.85692 4.92380 4.96703 5.10459 5.14179 5.17251 5.23770 5.45464 5.47100 5.65085 5.88060 5.89147 6.32929 6.37838 6.38891 6.41288 6.43599 6.46894 6.50116 6.73331 6.81516 9.81451 23.52133 23.61863 23.64100 23.67757 23.79297 23.80750 23.87517 23.88515 23.94834 23.95700 23.96413 23.97732 23.98604 24.00306 24.02306 24.07702 24.07955 24.09205 24.09872 24.18387 24.19472 24.22039 24.34920 25.92281 26.21521 26.72383 35.87548 49.94129 49.99107 50.01550 66.75835 66.78206 66.83060 215.81458 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 49 50 Cl F F F O O O N C C C C 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 0.469655 -0.052895 -0.071285 -0.036107 0.151820 -0.295168 -0.072345 -0.309494 -0.129731 -0.065948 -0.213011 -0.785756 -0.160601 -0.096167 -0.087182 -0.045308 0.263087 -0.151133 0.624491 -0.381600 -0.064282 -0.514186 -0.530306 -0.034968 -0.016269 -0.205803 -0.179486 0.064707 -0.145046 -0.117807 -0.188495 0.206885 0.208521 0.130624 0.176252 0.173392 0.172707 0.168196 0.160034 0.197036 0.250356 0.218514 0.155827 0.166766 0.161958 0.163369 0.178121 0.165199 0.163707 0.159153 0.00000 -0.8066 1.4508 -4.9705 5.2403 -189.6188 -186.2666 -202.0804 -4.8010 2.2966 -35.3053 3.0365 6.3887 -9.4251 -4.8010 2.2966 -35.3053 -57.6187 -46.6698 -111.1063 10.2079 25.6613 -25.8773 -26.3769 -90.4835 -47.6552 5.2471 -6356.6419 -4648.4726 -4185.4310 129.2144 186.8781 -64.4628 -217.1280 -66.6303 -327.8403 -1782.2888 -1922.4485 -1586.9217 -105.7095 -21.5242 16.7034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction CONF86octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5014871 RMSD=4.862e-09 Dipole=-2.0524319,0.1596111,0.1126458 Quadrupole=8.4824888,-0.4840321,-7.9984567,-15.8642281,19.9210544,5.140271 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.793408366 2.2101962338 3.4778784406 0 -0.8474730396 -1.3752601364 1.8629945338 0 -1.5007126084 -0.7355313175 3.8344215024 0 0.5894137203 -0.5575832879 3.2737465226 0 1.0991591794 1.500861198 -0.5130336598 0 1.9260781734 3.5666310662 -0.8622503335 0 0.15960159 -3.4878900467 -0.727208499 0 3.0512486405 0.9958912106 -3.2505479198 0 -1.6458529483 2.7779223595 -1.0572906927 0 -1.4622011503 2.5352415688 0.4156421851 0 -0.390641556 3.3306872036 -0.3682806677 0 -1.5487650292 1.6404030007 -2.0559339012 0 -2.6691788775 3.8282357329 -1.4507793825 0 -1.1901196572 1.1995882962 0.9795343707 0 0.9816883042 2.8459869995 -0.6101745577 0 -0.9329569141 0.9527744451 2.2624963843 0 2.4028707639 0.9054141638 -0.7081072244 0 -0.6760094937 -0.4250167438 2.8022085109 0 2.2996091064 -0.5248398156 -0.2229548473 0 2.7644338544 0.9719385746 -2.1349615564 0 1.292292382 -1.3346081073 -0.7534862481 0 3.1621835717 -1.0052223627 0.7565372405 0 1.1446239801 -2.6328655065 -0.2812197111 0 3.0117705943 -2.3206139284 1.205812304 0 2.0092125945 -3.1351505087 0.6957925134 0 -0.8065993093 -2.984298917 -1.6014749376 0 -0.5947749581 -3.067091507 -2.9731937368 0 -1.9756831283 -2.4433862127 -1.0763175443 0 -1.5777651928 -2.5871386986 -3.8388041577 0 -2.9523780198 -1.9677127731 -1.9505425468 0 -2.7539212398 -2.0346657366 -3.3301486013 0 -2.0270830101 3.1826202204 1.0784755187 0 -0.3920586843 4.3987922102 -0.191166418 0 -0.8029922128 0.891470274 -1.8000977567 0 -2.5188951193 1.1417823489 -2.1351385746 0 -1.2943024623 2.0378929858 -3.0427719764 0 -2.4121339025 4.2687759511 -2.4188292059 0 -3.6593847164 3.369740088 -1.5383991637 0 -2.7307208563 4.6329730441 -0.7139082733 0 -1.2097195935 0.3426174223 0.3180201102 0 3.1528660554 1.4617836344 -0.1425484438 0 0.6270081413 -0.9429789574 -1.5107460903 0 3.9338835396 -0.3663637313 1.1697613898 0 3.6748674503 -2.7069538196 1.9713614578 0 1.873695795 -4.1507603051 1.0487144374 0 0.3292898652 -3.4931132967 -3.3462606923 0 -2.1089096972 -2.3999332548 -0.0026778833 0 -1.4216819582 -2.6446864801 -4.9102692858 0 -3.8676233684 -1.5448936675 -1.5514291709 0 -3.5142233338 -1.6606399413 -4.0065160831 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7934,2.2102,3.4779;-.8475,-1.3753,1.863;-1.5007,-.7355,3.8344;.5894,-.5576,3.2737;1.0992,1.5009,-.513;1.9261,3.5666,-.8622;.1596,-3.4879,-.7272;3.0512,.9959,-3.2505;-1.6459,2.7779,-1.0573;-1.4622,2.5352,.4156;-.3906,3.3307,-.3683;-1.5488,1.6404,-2.0559;-2.6692,3.8282,-1.4508;-1.1901,1.1996,.9795;.9817,2.846,-.6102;-.933,.9528,2.2625;2.4029,.9054,-.7081;-.676,-.425,2.8022;2.2996,-.5248,-.223;2.7644,.9719,-2.135;1.2923,-1.3346,-.7535;3.1622,-1.0052,.7565;1.1446,-2.6329,-.2812;3.0118,-2.3206,1.2058;2.0092,-3.1352,.6958;-.8066,-2.9843,-1.6015;-.5948,-3.0671,-2.9732;-1.9757,-2.4434,-1.0763;-1.5778,-2.5871,-3.8388;-2.9524,-1.9677,-1.9505;-2.7539,-2.0347,-3.3301;-2.0271,3.1826,1.0785;-.3921,4.3988,-.1912;-.803,.8915,-1.8001;-2.5189,1.1418,-2.1351;-1.2943,2.0379,-3.0428;-2.4121,4.2688,-2.4188;-3.6594,3.3697,-1.5384;-2.7307,4.633,-.7139;-1.2097,.3426,.318;3.1529,1.4618,-.1425;.627,-.943,-1.5107;3.9339,-.3664,1.1698;3.6749,-2.707,1.9714;1.8737,-4.1508,1.0487;.3293,-3.4931,-3.3463;-2.1089,-2.3999,-.0027;-1.4217,-2.6447,-4.9103;-3.8676,-1.5449,-1.5514;-3.5142,-1.6606,-4.0065; oldchk=opt-b3lyp-pople.chk #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 CONF86 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 49 50 35 19 19 19 16 16 16 14 12 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3448.1722972942 50 50 50 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 -0.0654409818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.932718 0.000000 3.050363 2.173131 0.000000 3.100721 2.173352 2.171324 0.000000 4.473516 4.207964 5.537251 4.340131 0.000000 5.298324 6.288230 7.232581 5.991852 2.252366 0.000000 7.145570 3.490925 5.580375 4.977859 5.080972 7.273578 0.000000 7.843956 6.853518 8.597381 7.144252 3.399946 3.684926 5.901962 0.000000 4.649380 5.139494 6.024473 5.905921 3.076068 3.663167 6.529091 5.481676 0.000000 3.151227 4.214824 4.731542 4.684384 2.914266 3.765264 6.341488 6.015129 1.504046 0.000000 4.026247 5.228119 5.952235 5.416966 2.364048 2.380518 6.850153 5.060172 1.534874 1.547743 0.000000 5.614117 4.994400 6.351666 6.148857 3.067819 4.148466 5.566275 4.796105 1.516794 2.630003 2.654521 0.000000 5.516179 6.432424 7.080016 7.223225 4.527296 4.640171 7.877262 6.632091 1.518284 2.571412 2.571204 2.531433 0.000000 2.724047 2.743675 3.462880 3.393789 2.749422 4.325015 5.167898 5.993688 2.616770 1.475118 2.645251 3.088205 3.873478 0.000000 4.501930 5.223153 6.224470 5.179094 1.353735 1.214390 6.388077 3.831123 2.666181 2.668606 1.475377 3.153862 3.873017 3.155084 0.000000 1.754348 2.363610 2.375641 2.370953 3.483312 4.976984 5.463655 6.802162 3.854915 2.489010 3.587417 4.415982 5.007111 1.331556 3.937303 0.000000 5.425968 4.730410 6.210091 4.613475 1.446470 2.707982 4.932924 2.625373 4.474414 4.342572 3.714989 4.239372 5.900859 3.980484 2.407317 4.467043 0.000000 2.722987 1.347028 1.357210 1.356915 4.225052 6.011021 4.747233 7.248951 5.108341 3.882902 4.923286 5.350627 6.336465 2.495154 5.009170 1.501872 4.855087 0.000000 5.544668 3.870210 5.563195 3.892655 2.372486 4.157927 3.689657 3.470433 5.212583 4.891127 4.703579 4.781012 6.719053 4.074045 3.639963 4.337084 1.513824 4.244512 0.000000 6.759844 5.876978 7.532626 6.026962 2.384020 3.009163 5.353222 1.152115 4.886060 5.178218 4.317332 4.365407 6.176624 5.038889 3.002535 5.745320 1.473454 6.177684 2.472282 0.000000 5.900867 3.380269 5.404504 4.161299 2.852193 4.943244 2.433167 3.841936 5.063388 4.891813 4.974498 4.314935 6.544802 3.948149 4.194567 4.390900 2.500629 4.164677 1.397095 3.065262 0.000000 5.778522 4.175946 5.593631 3.627102 3.485446 5.005025 4.169009 4.480345 6.381173 5.834040 5.717333 6.091171 7.889192 4.884001 4.631876 4.782451 2.524336 4.387840 1.390758 3.525356 2.425935 0.000000 6.429777 3.185542 5.247493 4.153654 4.140471 6.275510 1.378493 5.061621 6.137237 5.830136 6.158618 5.353950 7.593339 4.661355 5.491137 4.862473 3.779529 4.206760 2.404404 4.365175 1.389357 2.792259 0.000000 6.337974 4.027325 5.457525 3.640390 4.606103 6.333661 3.637853 5.555170 7.267060 6.649821 6.781695 6.864920 8.782882 5.486247 5.840617 5.233787 3.800145 4.443140 2.402781 4.697111 2.787053 1.398116 2.407281 0.000000 6.645857 3.552496 5.284765 3.912228 4.876686 6.881009 2.360173 5.807318 7.169187 6.654513 6.978439 6.560268 8.659322 5.395016 6.207686 5.274661 4.295587 4.358008 2.782472 5.044969 2.419987 2.422731 1.397983 1.388781 0.000000 7.265176 3.820108 5.923489 5.621885 4.993324 7.136432 1.396957 5.783109 5.848391 5.913028 6.447700 4.705870 7.064173 4.930883 6.178421 5.517861 5.121394 5.095037 4.194972 5.356183 2.801055 5.022768 2.381985 4.785529 3.637168 0.000000 8.336999 5.129802 7.252622 6.835510 5.457838 7.403854 2.406368 5.466099 6.240163 6.604754 6.910775 4.889986 7.359785 5.846627 6.560000 6.609549 5.467842 6.351569 4.733320 5.319838 3.389635 5.681279 3.234314 5.570322 4.499649 1.390445 0.000000 6.617727 3.324651 5.220893 5.390643 5.032796 7.168673 2.402562 6.467299 5.231750 5.222676 6.029394 4.221284 6.320949 4.256160 6.077895 4.875332 5.524652 4.561352 4.763105 5.937498 3.466017 5.641396 3.225585 5.486154 4.415689 1.391091 2.427767 0.000000 8.784275 5.874733 7.893844 7.707408 5.910873 7.681515 3.675843 5.883189 6.043619 6.659763 6.962360 4.588200 6.931874 6.140518 6.818629 7.083264 6.151801 7.042087 5.688715 5.867265 4.396049 6.788721 4.479944 6.825176 5.807693 2.399599 1.394957 2.794698 0.000000 7.182188 4.395986 6.090272 6.467299 5.523802 7.457391 3.673132 6.820300 5.002595 5.300571 6.094185 3.872949 5.824344 4.660762 6.359652 5.509719 6.202999 5.490939 5.714001 6.430980 4.455445 6.755926 4.473756 6.757084 5.743116 2.399930 2.795128 1.394442 2.416357 0.000000 8.259037 5.571184 7.388460 7.547920 5.939892 7.705027 4.168426 6.549092 5.436424 6.048433 6.568467 4.072119 6.157339 5.610636 6.721146 6.596847 6.489351 6.671918 6.121470 6.396904 4.847795 7.263680 4.985225 7.341656 6.332986 2.771674 2.419759 2.419186 1.395457 1.395414 0.000000 2.867873 4.772968 4.819151 5.065017 3.890322 4.420562 7.248296 7.022228 2.206947 1.085145 2.189285 3.525868 2.688166 2.154695 3.466636 2.751587 5.291695 4.220391 5.844591 6.178343 5.897431 6.676088 6.762276 7.462697 7.506821 6.833931 7.584618 6.024759 7.594185 6.046243 6.869085 0.000000 4.291028 6.145458 6.617836 6.126546 3.274955 2.552764 7.924104 5.726772 2.224723 2.232990 1.082691 3.524775 2.664101 3.498907 2.115172 4.264747 4.503615 5.684193 5.611438 5.048278 6.002093 6.537137 7.198174 7.660811 7.956952 7.528004 7.969955 7.078613 7.969592 7.083998 7.537970 2.400910 0.000000 5.440236 4.307933 5.906078 5.457330 2.376146 3.934955 4.610474 4.119452 2.195650 2.836555 2.858306 1.087442 3.497037 2.823324 2.901920 4.065135 3.386768 4.788579 3.757586 3.584011 3.231260 5.084923 4.303620 5.822834 5.509232 3.880857 4.133971 3.608369 4.105766 3.580143 3.835290 3.877364 3.880571 0.000000 5.968649 5.011409 6.340083 6.465715 3.981266 5.220912 5.530866 5.682598 2.144974 3.092703 3.527401 1.093640 2.776322 3.386764 4.181377 4.678688 5.129919 5.498044 5.445370 5.286058 4.750434 6.726520 5.577307 7.330648 6.841790 4.499033 4.703105 3.777514 4.206311 3.144987 3.401927 3.838517 4.348629 1.766135 0.000000 6.542130 5.992981 7.418240 7.084016 3.523725 4.178824 6.165221 4.473562 2.147875 3.498024 3.104968 1.093892 2.762255 4.110056 3.427927 5.427147 4.516886 6.372755 5.237859 4.293451 4.827532 6.599664 5.948993 7.455824 7.186825 5.247628 5.153159 4.940960 4.701589 4.470689 4.335759 4.339591 3.810452 1.760656 1.768174 0.000000 6.452068 7.255158 8.060827 8.044156 4.860307 4.662191 8.345135 6.422778 2.159541 3.455683 3.028397 2.790241 1.094198 4.739420 4.100438 5.924411 6.117438 7.232223 7.071148 6.143824 6.920553 8.304880 8.053108 9.272369 9.168822 7.473480 7.577933 6.859005 7.050962 6.277336 6.378142 3.682274 3.009998 3.791881 3.141650 2.572098 0.000000 5.892487 6.480074 7.097910 7.525484 5.214194 5.629684 7.891120 7.321148 2.153143 3.056515 3.472086 2.777258 1.094716 4.140872 4.761877 5.265163 6.596456 6.491655 7.239320 6.882644 6.875034 8.422638 7.790396 9.187771 8.912812 6.965355 7.272088 6.069663 6.716354 5.399826 5.765226 3.089896 3.680951 3.790684 2.573055 3.103316 1.771738 0.000000 5.214797 6.803375 7.142903 7.339384 4.951611 4.779631 8.619893 7.286568 2.176250 2.699167 2.700255 3.486191 1.092872 4.126661 4.121415 5.063082 6.344170 6.493703 7.221377 6.754205 7.197098 8.287206 8.246086 9.220299 9.208581 7.906507 8.304073 7.125748 7.951371 6.719185 7.162587 2.410657 2.407787 4.346814 3.775338 3.771120 1.772256 1.771429 0.000000 3.694032 2.338647 3.689466 3.575411 2.713503 4.649788 4.200039 5.596186 2.830619 2.209271 3.173399 2.726693 4.172314 1.082767 3.454081 2.056667 3.797432 2.654299 3.655205 4.712437 3.197073 4.595923 3.841292 5.069710 4.753852 3.862038 4.778740 3.208223 5.098835 3.677072 4.620083 3.051556 4.168980 2.225554 2.893198 3.765108 4.934660 4.314003 4.667491 0.000000 5.407467 5.298465 6.503866 4.724426 2.087223 2.540347 5.813839 3.144367 5.059316 4.771031 4.012506 5.079201 6.419328 4.493255 2.617003 4.768362 1.091740 5.185740 2.163605 2.088190 3.413911 2.625750 4.562720 4.018024 4.810672 6.129721 6.524422 6.513393 7.241198 7.232171 7.568097 5.593215 4.603789 4.326840 6.020107 5.340459 6.635502 7.210788 6.708166 4.527340 0.000000 6.070129 3.707167 5.756826 4.800137 2.681550 4.737585 2.703511 3.558521 4.383677 4.491524 4.539280 3.421269 5.799391 3.754204 3.910638 4.501636 2.685977 4.535165 2.151939 2.936859 1.081397 3.401700 2.152993 3.868418 3.403662 2.496087 2.853658 3.035449 3.603351 3.749067 3.991577 5.546966 5.595919 2.343892 3.825285 3.863177 6.101097 6.080582 6.557479 2.893218 3.746306 0.000000 5.857760 4.935566 6.063954 3.955856 3.788666 4.860947 5.252392 4.708919 6.780837 6.172985 5.893664 6.670207 8.249990 5.361325 4.711987 5.159489 2.736386 4.890750 2.153050 3.752314 3.407988 1.083704 3.875867 2.161177 3.405170 6.083216 6.705726 6.654463 7.771476 7.727950 8.231595 6.938065 6.578192 5.730637 7.405081 7.131607 8.639123 8.885400 8.541577 5.261632 2.382072 4.295699 0.000000 6.812742 4.715582 5.843298 3.979450 5.523785 7.102499 4.499915 6.431819 8.219895 7.502689 7.645613 7.899681 9.729680 6.317665 6.689745 5.891555 4.674049 4.982738 3.386441 5.587936 3.871019 2.152796 3.388472 1.083984 2.141223 5.738085 6.542795 6.425460 7.833424 7.736161 8.359863 8.246003 8.468060 6.871957 8.368919 8.505748 10.246276 10.150659 10.105284 5.991044 4.703134 4.952386 2.487572 0.000000 7.312732 3.971299 5.550728 4.417134 5.914371 7.950639 2.555664 6.808694 8.051654 7.498774 7.944001 7.408755 9.515753 6.165872 7.245831 5.949507 5.378787 4.843233 3.865986 6.096823 3.393622 3.411741 2.145757 2.160863 1.083689 3.945645 4.841842 4.716843 6.184281 6.087054 6.713206 8.306349 8.931170 6.380006 7.579102 8.066964 10.063836 9.688450 10.072808 5.498346 5.878438 4.288931 4.310532 2.485975 0.000000 8.964210 5.745121 7.906666 7.246344 5.793070 7.652453 2.624549 5.250655 6.961786 7.328193 7.480035 5.616496 8.135467 6.560683 6.935127 7.267554 5.532326 6.944603 4.737916 5.228179 3.508418 5.572059 3.286225 5.412192 4.391864 2.143225 1.083775 3.401098 2.168006 3.878688 3.410795 8.348425 8.529779 4.785108 5.573260 5.772364 8.283867 8.141047 9.073380 5.523435 6.541205 3.156095 6.569940 6.331512 4.704625 0.000000 5.924366 2.474250 4.226520 4.627111 5.076255 7.253956 2.618155 6.979077 5.304415 4.994915 5.993840 4.566611 6.418800 3.842587 6.118867 4.213612 5.637297 3.717645 4.795783 6.298066 3.642363 5.505093 3.273732 5.261949 4.241148 2.143280 3.400245 1.082746 3.877245 2.166202 3.409035 5.686870 7.014683 3.971080 4.154422 5.440594 7.099395 6.168593 7.096074 2.903958 6.528300 3.447061 6.482698 6.119083 4.475709 4.280117 0.000000 9.712139 6.915075 8.951019 8.682086 6.547968 8.134766 4.550763 6.001299 6.655853 7.429578 7.576133 5.150279 7.444665 7.037177 7.376618 8.039225 6.699894 8.060104 6.349226 6.189174 5.134278 7.470767 5.292841 7.560885 6.590867 3.382571 2.148130 3.878998 1.084302 3.400192 2.154940 8.377892 8.540530 4.749774 4.821055 5.042849 7.415135 7.249148 8.502197 6.025274 7.779508 4.318530 8.416627 8.563617 6.974042 2.496368 4.961516 0.000000 6.988951 4.561620 5.938411 6.642461 5.918092 7.756909 4.546770 7.563953 4.885404 5.128638 6.104141 3.972121 5.506080 4.594234 6.609207 5.421867 6.784858 5.513137 6.390627 7.117523 5.225482 7.418635 5.283913 7.451858 6.489694 3.382937 3.879438 2.147663 3.400266 1.084316 2.155006 5.714313 7.018352 3.922967 3.062354 4.656441 6.055542 4.919061 6.337194 3.757924 7.766101 4.534939 8.346096 8.405332 6.820120 4.962969 2.494553 4.298137 0.000000 8.854511 6.453228 8.148028 8.429638 6.594149 8.173595 5.252589 7.122785 5.647085 6.432084 6.921479 4.308675 6.113399 6.200247 7.215126 7.265906 7.244041 7.479368 7.028942 7.060788 5.813011 8.227433 6.043833 8.378098 7.402313 3.855843 3.401329 3.400862 2.153230 2.153367 1.084171 7.178154 7.811627 4.328085 3.513731 4.419954 6.236451 5.605122 7.145957 5.293901 8.314437 4.888119 9.162057 9.408125 7.796520 4.308885 4.307224 2.482710 2.483091 0.000000 C23H19ClF3NO3 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 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8073,-1.5281,-.9998;.0648,-2.0475,-1.4508;-1.5907,-3.1309,-2.3498;-1.3061,-3.176,-.1976;-.91,.805,1.4851;-2.3902,1.9158,2.769;3.3089,-1.3199,-.3863;1.1317,2.2111,3.8119;-1.8388,2.6778,-.7714;-2.4351,1.3082,-.9467;-2.6032,2.0491,.4018;-.3363,2.8746,-.7055;-2.5589,3.8255,-1.4566;-1.6158,.0882,-1.0736;-1.9845,1.6082,1.6665;-2.0998,-1.1505,-1.1405;-.2288,.2886,2.652;-1.233,-2.3683,-1.2856;.6903,-.8103,2.1626;.5215,1.3763,3.304;1.5965,-.5121,1.1419;.6038,-2.0942,2.6899;2.41,-1.5201,.6395;1.444,-3.0916,2.1861;2.3433,-2.8138,1.1648;3.3121,-.0799,-1.0297;4.1475,.9287,-.5628;2.503,.1031,-2.1464;4.1647,2.1542,-1.2289;2.5288,1.3316,-2.8056;3.3546,2.3585,-2.3466;-3.3726,1.2637,-1.4914;-3.5907,2.455,.5816;.1917,2.0718,-.1964;.0649,2.9567,-1.7196;-.11,3.8063,-.1788;-2.3786,4.7633,-.9226;-2.1877,3.9406,-2.4801;-3.6381,3.6596,-1.5026;-.5393,.1891,-1.1314;-.9585,-.0955,3.3675;1.6467,.4906,.7399;-.1097,-2.3187,3.4742;1.3848,-4.0976,2.5854;2.9875,-3.5833,.756;4.7627,.7508,.3115;1.8688,-.7066,-2.485;4.8108,2.9484,-.8717;1.9025,1.4843,-3.6775;3.3692,3.3134,-2.8598; 0.1518692 0.1288556 0.1158964 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.41D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50148713292 -1928.50148713290 0.000000000020 -1928.50148713 2 1.921695257442e+03 -1.142366455218e+04 4.125358117467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6442 266.97 0.0538 0.000 116 117 0.59241 116 118 -0.34518 -1928.33081641 2 Singlet-A 4.7298 262.14 0.0318 0.000 116 117 0.37798 116 118 0.57985 3 Singlet-A 5.1065 242.80 0.0068 0.000 114 120 0.12238 115 117 -0.41972 115 118 0.47677 115 119 -0.15239 116 120 -0.14766 4 Singlet-A 5.1949 238.67 0.0083 0.000 114 117 -0.18501 115 117 0.52461 115 118 0.28018 115 119 -0.12312 116 119 0.13886 116 120 -0.21377 5 Singlet-A 5.2388 236.67 0.0441 0.000 111 117 0.17524 113 117 0.18285 114 117 0.49985 115 117 0.10084 116 119 0.27600 116 120 -0.21924 6 Singlet-A 5.2502 236.15 0.0304 0.000 113 117 0.11234 114 117 0.24251 115 117 0.19238 115 118 0.31106 116 119 -0.36054 116 120 0.36271 7 Singlet-A 5.2987 233.99 0.0184 0.000 116 119 0.50069 116 120 0.45084 8 Singlet-A 5.4082 229.25 0.1100 0.000 111 117 0.15514 112 117 0.14121 113 117 0.55905 114 117 -0.29246 116 121 -0.10651 9 Singlet-A 5.4140 229.01 0.0079 0.000 112 117 -0.10260 112 118 -0.10380 113 117 -0.16267 114 118 0.55752 115 119 0.17089 116 121 -0.24454 116 122 0.12390 10 Singlet-A 5.4417 227.84 0.0075 0.000 112 118 0.13712 112 120 -0.12390 113 118 -0.16907 113 120 0.16396 114 118 -0.10986 114 119 0.11279 114 120 -0.22228 115 118 0.25297 115 119 0.40665 115 120 0.15839 116 120 -0.15895 116 121 0.14226 PT88336.100S 2024-10-10T18:38:34.000 -101.57461 -24.72974 -24.72438 -24.72345 -19.19288 -19.17172 -19.13177 -14.33433 -10.44863 -10.32569 -10.29231 -10.25913 -10.24993 -10.24096 -10.23320 -10.21522 -10.21224 -10.20705 -10.20634 -10.20568 -10.18567 -10.18459 -10.18332 -10.18321 -10.18290 -10.18217 -10.18209 -10.18194 -10.17935 -10.16375 -10.16271 -9.48911 -7.25382 -7.24388 -7.24352 -1.33251 -1.24665 -1.24049 -1.13465 -1.08926 -1.04524 -0.93461 -0.91249 -0.89341 -0.88035 -0.86467 -0.81716 -0.79797 -0.77139 -0.75956 -0.75511 -0.74950 -0.73839 -0.72708 -0.69736 -0.67875 -0.64957 -0.64355 -0.62433 -0.62298 -0.61505 -0.61073 -0.60829 -0.59153 -0.56302 -0.55936 -0.55246 -0.54923 -0.51890 -0.51060 -0.50625 -0.49614 -0.49005 -0.48770 -0.48390 -0.48170 -0.47884 -0.46921 -0.46070 -0.45404 -0.45333 -0.44988 -0.44673 -0.44327 -0.44012 -0.43208 -0.42901 -0.42530 -0.42291 -0.41630 -0.40866 -0.40256 -0.39615 -0.39487 -0.38924 -0.38550 -0.38348 -0.37953 -0.37490 -0.37292 -0.36793 -0.36203 -0.35694 -0.35247 -0.34808 -0.33861 -0.33804 -0.33767 -0.33063 -0.30961 -0.29098 -0.27170 -0.26903 -0.26542 -0.25860 -0.24277 -0.04988 -0.04469 -0.02289 -0.02093 -0.01774 -0.01693 -0.00656 0.00170 0.00298 0.00953 0.01566 0.01623 0.01982 0.02663 0.03108 0.03249 0.03472 0.03729 0.04385 0.04860 0.04998 0.05062 0.05499 0.05911 0.06002 0.06561 0.06959 0.07006 0.07502 0.07821 0.07989 0.08323 0.08737 0.08902 0.09299 0.09886 0.09949 0.10133 0.10339 0.10619 0.10924 0.11348 0.11476 0.11893 0.12045 0.12170 0.12348 0.12818 0.12935 0.13411 0.13496 0.13746 0.13901 0.14021 0.14203 0.14345 0.14716 0.15192 0.15539 0.15724 0.15783 0.16046 0.16277 0.16455 0.16526 0.16982 0.17393 0.17530 0.17741 0.18030 0.18206 0.18384 0.18670 0.18793 0.19001 0.19247 0.19704 0.19825 0.20129 0.20144 0.20431 0.20654 0.20950 0.21060 0.21185 0.21325 0.21605 0.21649 0.21876 0.22090 0.22476 0.22774 0.22859 0.22954 0.23121 0.23384 0.23542 0.23628 0.24122 0.24367 0.24398 0.24602 0.24749 0.25124 0.25201 0.25466 0.25549 0.25874 0.26163 0.26182 0.26440 0.26705 0.26777 0.26919 0.27238 0.27427 0.27924 0.28052 0.28297 0.28510 0.28928 0.29145 0.29423 0.29685 0.29862 0.30005 0.30652 0.30930 0.31202 0.31393 0.31872 0.32242 0.32346 0.32477 0.33068 0.33440 0.33518 0.33819 0.34222 0.34601 0.34649 0.35086 0.35198 0.35441 0.35887 0.36341 0.36706 0.37151 0.37377 0.37673 0.38001 0.38436 0.38707 0.39090 0.39330 0.39552 0.40165 0.40605 0.40811 0.40973 0.41717 0.42076 0.42598 0.43622 0.43701 0.44143 0.44215 0.45273 0.45530 0.46091 0.46509 0.46954 0.47561 0.48222 0.48624 0.49282 0.49787 0.50402 0.50521 0.51108 0.51588 0.52199 0.53113 0.53861 0.54311 0.55155 0.55452 0.55876 0.56248 0.56527 0.57160 0.57330 0.57895 0.58199 0.58615 0.58975 0.59587 0.60289 0.60452 0.61129 0.61750 0.62016 0.62250 0.62802 0.63318 0.63771 0.63828 0.64810 0.65343 0.65439 0.65525 0.65773 0.66768 0.66881 0.67298 0.67685 0.67947 0.68446 0.68773 0.68890 0.69050 0.69657 0.70193 0.70354 0.70715 0.70751 0.71402 0.71519 0.71715 0.72238 0.72639 0.73249 0.73706 0.74176 0.74399 0.74895 0.75166 0.75521 0.76003 0.76682 0.76971 0.77417 0.77986 0.78153 0.78534 0.78841 0.79240 0.79905 0.80159 0.81026 0.81208 0.81564 0.82261 0.82808 0.83208 0.83633 0.83927 0.84617 0.84846 0.85458 0.85781 0.86386 0.86951 0.87771 0.87897 0.88489 0.88989 0.89619 0.90362 0.91342 0.91672 0.91791 0.91973 0.92329 0.93998 0.94455 0.95360 0.95874 0.96602 0.96793 0.97578 0.99030 0.99238 0.99583 1.00440 1.01108 1.01731 1.02133 1.02655 1.03656 1.03855 1.04174 1.04849 1.06185 1.06204 1.07109 1.07594 1.07915 1.08438 1.09071 1.10415 1.10747 1.11268 1.12070 1.12829 1.14230 1.14594 1.15598 1.16304 1.17570 1.18092 1.18501 1.19436 1.20449 1.21062 1.21699 1.23544 1.23673 1.25286 1.25847 1.26096 1.27681 1.29143 1.30050 1.31433 1.31510 1.32130 1.33887 1.34822 1.36647 1.37327 1.37529 1.38231 1.38531 1.39974 1.40647 1.40989 1.42784 1.43263 1.44287 1.44557 1.45235 1.46477 1.47327 1.47659 1.47896 1.48613 1.49294 1.49779 1.51006 1.51689 1.52199 1.52351 1.52483 1.53261 1.53837 1.54365 1.55142 1.55185 1.55820 1.56588 1.56957 1.57501 1.57782 1.58273 1.58613 1.58998 1.59861 1.60137 1.60696 1.61336 1.61921 1.62144 1.63805 1.64897 1.65332 1.65589 1.66150 1.66779 1.67308 1.67717 1.68064 1.68170 1.68938 1.69528 1.70492 1.70852 1.71522 1.72551 1.73449 1.73640 1.75212 1.75655 1.75839 1.76380 1.76955 1.77775 1.78915 1.79169 1.79738 1.80880 1.81430 1.81847 1.82642 1.83789 1.84249 1.85249 1.85801 1.87255 1.87597 1.88419 1.89050 1.89680 1.90360 1.90841 1.92360 1.92425 1.93127 1.93553 1.93907 1.94309 1.95277 1.96168 1.96598 1.97361 1.97905 1.98623 1.99321 1.99796 2.00747 2.00904 2.01816 2.02519 2.03085 2.03533 2.04335 2.04896 2.05604 2.06468 2.07818 2.08377 2.08626 2.10010 2.10332 2.10968 2.11676 2.11745 2.12413 2.13199 2.14512 2.14933 2.16660 2.18235 2.19526 2.19739 2.21513 2.23105 2.23444 2.24195 2.26210 2.27102 2.28910 2.29400 2.29965 2.32434 2.33493 2.34201 2.35347 2.36416 2.39172 2.41265 2.41818 2.42142 2.43060 2.44388 2.45059 2.46339 2.46638 2.48187 2.48477 2.49601 2.50786 2.51002 2.52458 2.53189 2.55192 2.56150 2.57884 2.58465 2.61522 2.62008 2.62853 2.65112 2.65703 2.66087 2.66527 2.67819 2.69191 2.71686 2.71742 2.72666 2.73449 2.74481 2.75065 2.75443 2.76407 2.76910 2.77102 2.77686 2.78094 2.78939 2.79082 2.79929 2.80027 2.80200 2.81249 2.81705 2.82349 2.82550 2.83341 2.84338 2.84599 2.85292 2.85406 2.87557 2.88303 2.89082 2.89404 2.89983 2.90330 2.90777 2.92208 2.93081 2.93671 2.94161 2.95230 2.95594 2.96751 2.97914 2.98177 2.98492 2.99778 3.01208 3.02773 3.03427 3.04671 3.06925 3.07873 3.09080 3.11130 3.11680 3.12280 3.13218 3.13828 3.15065 3.16339 3.16964 3.18344 3.19423 3.20193 3.22210 3.22991 3.25215 3.26816 3.29066 3.33389 3.33788 3.35260 3.35861 3.37816 3.38234 3.40580 3.43183 3.44451 3.45037 3.53307 3.54315 3.55097 3.55804 3.58226 3.60164 3.63486 3.63871 3.66610 3.67855 3.69866 3.70617 3.71687 3.73823 3.73953 3.74346 3.76331 3.77217 3.78363 3.79604 3.80960 3.82584 3.84739 3.86073 3.88940 3.90333 3.91955 3.95089 3.98903 4.00857 4.01548 4.02382 4.03377 4.03601 4.09885 4.10094 4.11314 4.13564 4.15197 4.15680 4.15894 4.17254 4.18481 4.19493 4.19880 4.26690 4.30896 4.37449 4.55471 4.57589 4.65571 4.70730 4.83806 4.85692 4.92380 4.96703 5.10459 5.14179 5.17251 5.23770 5.45464 5.47100 5.65085 5.88060 5.89147 6.32929 6.37838 6.38891 6.41288 6.43599 6.46894 6.50116 6.73331 6.81516 9.81451 23.52133 23.61863 23.64100 23.67757 23.79297 23.80750 23.87517 23.88515 23.94834 23.95700 23.96413 23.97732 23.98604 24.00306 24.02306 24.07702 24.07955 24.09205 24.09872 24.18387 24.19472 24.22039 24.34920 25.92281 26.21521 26.72383 35.87548 49.94129 49.99107 50.01550 66.75835 66.78206 66.83060 215.81458 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 49 50 Cl F F F O O O N C C C C 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 0.469655 -0.052895 -0.071285 -0.036107 0.151820 -0.295168 -0.072345 -0.309494 -0.129731 -0.065948 -0.213011 -0.785756 -0.160601 -0.096166 -0.087182 -0.045308 0.263087 -0.151133 0.624491 -0.381600 -0.064282 -0.514186 -0.530306 -0.034968 -0.016269 -0.205803 -0.179486 0.064707 -0.145046 -0.117807 -0.188495 0.206885 0.208521 0.130624 0.176252 0.173392 0.172707 0.168196 0.160034 0.197036 0.250356 0.218514 0.155827 0.166766 0.161958 0.163369 0.178121 0.165199 0.163707 0.159153 -0.00000 -0.8066 1.4508 -4.9705 5.2403 -189.6188 -186.2666 -202.0804 -4.8010 2.2966 -35.3053 3.0365 6.3887 -9.4251 -4.8010 2.2966 -35.3053 -57.6187 -46.6698 -111.1063 10.2079 25.6613 -25.8773 -26.3769 -90.4835 -47.6552 5.2471 -6356.6419 -4648.4726 -4185.4310 129.2144 186.8781 -64.4628 -217.1280 -66.6303 -327.8403 -1782.2888 -1922.4485 -1586.9217 -105.7095 -21.5242 16.7034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum CONF86 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5014871 RMSD=4.865e-09 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.793408366 2.2101962338 3.4778784406 0 -0.8474730396 -1.3752601364 1.8629945338 0 -1.5007126084 -0.7355313175 3.8344215024 0 0.5894137203 -0.5575832879 3.2737465226 0 1.0991591794 1.500861198 -0.5130336598 0 1.9260781734 3.5666310662 -0.8622503335 0 0.15960159 -3.4878900467 -0.727208499 0 3.0512486405 0.9958912106 -3.2505479198 0 -1.6458529483 2.7779223595 -1.0572906927 0 -1.4622011503 2.5352415688 0.4156421851 0 -0.390641556 3.3306872036 -0.3682806677 0 -1.5487650292 1.6404030007 -2.0559339012 0 -2.6691788775 3.8282357329 -1.4507793825 0 -1.1901196572 1.1995882962 0.9795343707 0 0.9816883042 2.8459869995 -0.6101745577 0 -0.9329569141 0.9527744451 2.2624963843 0 2.4028707639 0.9054141638 -0.7081072244 0 -0.6760094937 -0.4250167438 2.8022085109 0 2.2996091064 -0.5248398156 -0.2229548473 0 2.7644338544 0.9719385746 -2.1349615564 0 1.292292382 -1.3346081073 -0.7534862481 0 3.1621835717 -1.0052223627 0.7565372405 0 1.1446239801 -2.6328655065 -0.2812197111 0 3.0117705943 -2.3206139284 1.205812304 0 2.0092125945 -3.1351505087 0.6957925134 0 -0.8065993093 -2.984298917 -1.6014749376 0 -0.5947749581 -3.067091507 -2.9731937368 0 -1.9756831283 -2.4433862127 -1.0763175443 0 -1.5777651928 -2.5871386986 -3.8388041577 0 -2.9523780198 -1.9677127731 -1.9505425468 0 -2.7539212398 -2.0346657366 -3.3301486013 0 -2.0270830101 3.1826202204 1.0784755187 0 -0.3920586843 4.3987922102 -0.191166418 0 -0.8029922128 0.891470274 -1.8000977567 0 -2.5188951193 1.1417823489 -2.1351385746 0 -1.2943024623 2.0378929858 -3.0427719764 0 -2.4121339025 4.2687759511 -2.4188292059 0 -3.6593847164 3.369740088 -1.5383991637 0 -2.7307208563 4.6329730441 -0.7139082733 0 -1.2097195935 0.3426174223 0.3180201102 0 3.1528660554 1.4617836344 -0.1425484438 0 0.6270081413 -0.9429789574 -1.5107460903 0 3.9338835396 -0.3663637313 1.1697613898 0 3.6748674503 -2.7069538196 1.9713614578 0 1.873695795 -4.1507603051 1.0487144374 0 0.3292898652 -3.4931132967 -3.3462606923 0 -2.1089096972 -2.3999332548 -0.0026778833 0 -1.4216819582 -2.6446864801 -4.9102692858 0 -3.8676233684 -1.5448936675 -1.5514291709 0 -3.5142233338 -1.6606399413 -4.0065160831 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7934,2.2102,3.4779;-.8475,-1.3753,1.863;-1.5007,-.7355,3.8344;.5894,-.5576,3.2737;1.0992,1.5009,-.513;1.9261,3.5666,-.8622;.1596,-3.4879,-.7272;3.0512,.9959,-3.2505;-1.6459,2.7779,-1.0573;-1.4622,2.5352,.4156;-.3906,3.3307,-.3683;-1.5488,1.6404,-2.0559;-2.6692,3.8282,-1.4508;-1.1901,1.1996,.9795;.9817,2.846,-.6102;-.933,.9528,2.2625;2.4029,.9054,-.7081;-.676,-.425,2.8022;2.2996,-.5248,-.223;2.7644,.9719,-2.135;1.2923,-1.3346,-.7535;3.1622,-1.0052,.7565;1.1446,-2.6329,-.2812;3.0118,-2.3206,1.2058;2.0092,-3.1352,.6958;-.8066,-2.9843,-1.6015;-.5948,-3.0671,-2.9732;-1.9757,-2.4434,-1.0763;-1.5778,-2.5871,-3.8388;-2.9524,-1.9677,-1.9505;-2.7539,-2.0347,-3.3301;-2.0271,3.1826,1.0785;-.3921,4.3988,-.1912;-.803,.8915,-1.8001;-2.5189,1.1418,-2.1351;-1.2943,2.0379,-3.0428;-2.4121,4.2688,-2.4188;-3.6594,3.3697,-1.5384;-2.7307,4.633,-.7139;-1.2097,.3426,.318;3.1529,1.4618,-.1425;.627,-.943,-1.5107;3.9339,-.3664,1.1698;3.6749,-2.707,1.9714;1.8737,-4.1508,1.0487;.3293,-3.4931,-3.3463;-2.1089,-2.3999,-.0027;-1.4217,-2.6447,-4.9103;-3.8676,-1.5449,-1.5514;-3.5142,-1.6606,-4.0065; oldchk=opt-b3lyp-pople.chk #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 CONF86 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 49 50 35 19 19 19 16 16 16 14 12 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3448.1722972942 50 50 50 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 -0.0654409818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.932718 0.000000 3.050363 2.173131 0.000000 3.100721 2.173352 2.171324 0.000000 4.473516 4.207964 5.537251 4.340131 0.000000 5.298324 6.288230 7.232581 5.991852 2.252366 0.000000 7.145570 3.490925 5.580375 4.977859 5.080972 7.273578 0.000000 7.843956 6.853518 8.597381 7.144252 3.399946 3.684926 5.901962 0.000000 4.649380 5.139494 6.024473 5.905921 3.076068 3.663167 6.529091 5.481676 0.000000 3.151227 4.214824 4.731542 4.684384 2.914266 3.765264 6.341488 6.015129 1.504046 0.000000 4.026247 5.228119 5.952235 5.416966 2.364048 2.380518 6.850153 5.060172 1.534874 1.547743 0.000000 5.614117 4.994400 6.351666 6.148857 3.067819 4.148466 5.566275 4.796105 1.516794 2.630003 2.654521 0.000000 5.516179 6.432424 7.080016 7.223225 4.527296 4.640171 7.877262 6.632091 1.518284 2.571412 2.571204 2.531433 0.000000 2.724047 2.743675 3.462880 3.393789 2.749422 4.325015 5.167898 5.993688 2.616770 1.475118 2.645251 3.088205 3.873478 0.000000 4.501930 5.223153 6.224470 5.179094 1.353735 1.214390 6.388077 3.831123 2.666181 2.668606 1.475377 3.153862 3.873017 3.155084 0.000000 1.754348 2.363610 2.375641 2.370953 3.483312 4.976984 5.463655 6.802162 3.854915 2.489010 3.587417 4.415982 5.007111 1.331556 3.937303 0.000000 5.425968 4.730410 6.210091 4.613475 1.446470 2.707982 4.932924 2.625373 4.474414 4.342572 3.714989 4.239372 5.900859 3.980484 2.407317 4.467043 0.000000 2.722987 1.347028 1.357210 1.356915 4.225052 6.011021 4.747233 7.248951 5.108341 3.882902 4.923286 5.350627 6.336465 2.495154 5.009170 1.501872 4.855087 0.000000 5.544668 3.870210 5.563195 3.892655 2.372486 4.157927 3.689657 3.470433 5.212583 4.891127 4.703579 4.781012 6.719053 4.074045 3.639963 4.337084 1.513824 4.244512 0.000000 6.759844 5.876978 7.532626 6.026962 2.384020 3.009163 5.353222 1.152115 4.886060 5.178218 4.317332 4.365407 6.176624 5.038889 3.002535 5.745320 1.473454 6.177684 2.472282 0.000000 5.900867 3.380269 5.404504 4.161299 2.852193 4.943244 2.433167 3.841936 5.063388 4.891813 4.974498 4.314935 6.544802 3.948149 4.194567 4.390900 2.500629 4.164677 1.397095 3.065262 0.000000 5.778522 4.175946 5.593631 3.627102 3.485446 5.005025 4.169009 4.480345 6.381173 5.834040 5.717333 6.091171 7.889192 4.884001 4.631876 4.782451 2.524336 4.387840 1.390758 3.525356 2.425935 0.000000 6.429777 3.185542 5.247493 4.153654 4.140471 6.275510 1.378493 5.061621 6.137237 5.830136 6.158618 5.353950 7.593339 4.661355 5.491137 4.862473 3.779529 4.206760 2.404404 4.365175 1.389357 2.792259 0.000000 6.337974 4.027325 5.457525 3.640390 4.606103 6.333661 3.637853 5.555170 7.267060 6.649821 6.781695 6.864920 8.782882 5.486247 5.840617 5.233787 3.800145 4.443140 2.402781 4.697111 2.787053 1.398116 2.407281 0.000000 6.645857 3.552496 5.284765 3.912228 4.876686 6.881009 2.360173 5.807318 7.169187 6.654513 6.978439 6.560268 8.659322 5.395016 6.207686 5.274661 4.295587 4.358008 2.782472 5.044969 2.419987 2.422731 1.397983 1.388781 0.000000 7.265176 3.820108 5.923489 5.621885 4.993324 7.136432 1.396957 5.783109 5.848391 5.913028 6.447700 4.705870 7.064173 4.930883 6.178421 5.517861 5.121394 5.095037 4.194972 5.356183 2.801055 5.022768 2.381985 4.785529 3.637168 0.000000 8.336999 5.129802 7.252622 6.835510 5.457838 7.403854 2.406368 5.466099 6.240163 6.604754 6.910775 4.889986 7.359785 5.846627 6.560000 6.609549 5.467842 6.351569 4.733320 5.319838 3.389635 5.681279 3.234314 5.570322 4.499649 1.390445 0.000000 6.617727 3.324651 5.220893 5.390643 5.032796 7.168673 2.402562 6.467299 5.231750 5.222676 6.029394 4.221284 6.320949 4.256160 6.077895 4.875332 5.524652 4.561352 4.763105 5.937498 3.466017 5.641396 3.225585 5.486154 4.415689 1.391091 2.427767 0.000000 8.784275 5.874733 7.893844 7.707408 5.910873 7.681515 3.675843 5.883189 6.043619 6.659763 6.962360 4.588200 6.931874 6.140518 6.818629 7.083264 6.151801 7.042087 5.688715 5.867265 4.396049 6.788721 4.479944 6.825176 5.807693 2.399599 1.394957 2.794698 0.000000 7.182188 4.395986 6.090272 6.467299 5.523802 7.457391 3.673132 6.820300 5.002595 5.300571 6.094185 3.872949 5.824344 4.660762 6.359652 5.509719 6.202999 5.490939 5.714001 6.430980 4.455445 6.755926 4.473756 6.757084 5.743116 2.399930 2.795128 1.394442 2.416357 0.000000 8.259037 5.571184 7.388460 7.547920 5.939892 7.705027 4.168426 6.549092 5.436424 6.048433 6.568467 4.072119 6.157339 5.610636 6.721146 6.596847 6.489351 6.671918 6.121470 6.396904 4.847795 7.263680 4.985225 7.341656 6.332986 2.771674 2.419759 2.419186 1.395457 1.395414 0.000000 2.867873 4.772968 4.819151 5.065017 3.890322 4.420562 7.248296 7.022228 2.206947 1.085145 2.189285 3.525868 2.688166 2.154695 3.466636 2.751587 5.291695 4.220391 5.844591 6.178343 5.897431 6.676088 6.762276 7.462697 7.506821 6.833931 7.584618 6.024759 7.594185 6.046243 6.869085 0.000000 4.291028 6.145458 6.617836 6.126546 3.274955 2.552764 7.924104 5.726772 2.224723 2.232990 1.082691 3.524775 2.664101 3.498907 2.115172 4.264747 4.503615 5.684193 5.611438 5.048278 6.002093 6.537137 7.198174 7.660811 7.956952 7.528004 7.969955 7.078613 7.969592 7.083998 7.537970 2.400910 0.000000 5.440236 4.307933 5.906078 5.457330 2.376146 3.934955 4.610474 4.119452 2.195650 2.836555 2.858306 1.087442 3.497037 2.823324 2.901920 4.065135 3.386768 4.788579 3.757586 3.584011 3.231260 5.084923 4.303620 5.822834 5.509232 3.880857 4.133971 3.608369 4.105766 3.580143 3.835290 3.877364 3.880571 0.000000 5.968649 5.011409 6.340083 6.465715 3.981266 5.220912 5.530866 5.682598 2.144974 3.092703 3.527401 1.093640 2.776322 3.386764 4.181377 4.678688 5.129919 5.498044 5.445370 5.286058 4.750434 6.726520 5.577307 7.330648 6.841790 4.499033 4.703105 3.777514 4.206311 3.144987 3.401927 3.838517 4.348629 1.766135 0.000000 6.542130 5.992981 7.418240 7.084016 3.523725 4.178824 6.165221 4.473562 2.147875 3.498024 3.104968 1.093892 2.762255 4.110056 3.427927 5.427147 4.516886 6.372755 5.237859 4.293451 4.827532 6.599664 5.948993 7.455824 7.186825 5.247628 5.153159 4.940960 4.701589 4.470689 4.335759 4.339591 3.810452 1.760656 1.768174 0.000000 6.452068 7.255158 8.060827 8.044156 4.860307 4.662191 8.345135 6.422778 2.159541 3.455683 3.028397 2.790241 1.094198 4.739420 4.100438 5.924411 6.117438 7.232223 7.071148 6.143824 6.920553 8.304880 8.053108 9.272369 9.168822 7.473480 7.577933 6.859005 7.050962 6.277336 6.378142 3.682274 3.009998 3.791881 3.141650 2.572098 0.000000 5.892487 6.480074 7.097910 7.525484 5.214194 5.629684 7.891120 7.321148 2.153143 3.056515 3.472086 2.777258 1.094716 4.140872 4.761877 5.265163 6.596456 6.491655 7.239320 6.882644 6.875034 8.422638 7.790396 9.187771 8.912812 6.965355 7.272088 6.069663 6.716354 5.399826 5.765226 3.089896 3.680951 3.790684 2.573055 3.103316 1.771738 0.000000 5.214797 6.803375 7.142903 7.339384 4.951611 4.779631 8.619893 7.286568 2.176250 2.699167 2.700255 3.486191 1.092872 4.126661 4.121415 5.063082 6.344170 6.493703 7.221377 6.754205 7.197098 8.287206 8.246086 9.220299 9.208581 7.906507 8.304073 7.125748 7.951371 6.719185 7.162587 2.410657 2.407787 4.346814 3.775338 3.771120 1.772256 1.771429 0.000000 3.694032 2.338647 3.689466 3.575411 2.713503 4.649788 4.200039 5.596186 2.830619 2.209271 3.173399 2.726693 4.172314 1.082767 3.454081 2.056667 3.797432 2.654299 3.655205 4.712437 3.197073 4.595923 3.841292 5.069710 4.753852 3.862038 4.778740 3.208223 5.098835 3.677072 4.620083 3.051556 4.168980 2.225554 2.893198 3.765108 4.934660 4.314003 4.667491 0.000000 5.407467 5.298465 6.503866 4.724426 2.087223 2.540347 5.813839 3.144367 5.059316 4.771031 4.012506 5.079201 6.419328 4.493255 2.617003 4.768362 1.091740 5.185740 2.163605 2.088190 3.413911 2.625750 4.562720 4.018024 4.810672 6.129721 6.524422 6.513393 7.241198 7.232171 7.568097 5.593215 4.603789 4.326840 6.020107 5.340459 6.635502 7.210788 6.708166 4.527340 0.000000 6.070129 3.707167 5.756826 4.800137 2.681550 4.737585 2.703511 3.558521 4.383677 4.491524 4.539280 3.421269 5.799391 3.754204 3.910638 4.501636 2.685977 4.535165 2.151939 2.936859 1.081397 3.401700 2.152993 3.868418 3.403662 2.496087 2.853658 3.035449 3.603351 3.749067 3.991577 5.546966 5.595919 2.343892 3.825285 3.863177 6.101097 6.080582 6.557479 2.893218 3.746306 0.000000 5.857760 4.935566 6.063954 3.955856 3.788666 4.860947 5.252392 4.708919 6.780837 6.172985 5.893664 6.670207 8.249990 5.361325 4.711987 5.159489 2.736386 4.890750 2.153050 3.752314 3.407988 1.083704 3.875867 2.161177 3.405170 6.083216 6.705726 6.654463 7.771476 7.727950 8.231595 6.938065 6.578192 5.730637 7.405081 7.131607 8.639123 8.885400 8.541577 5.261632 2.382072 4.295699 0.000000 6.812742 4.715582 5.843298 3.979450 5.523785 7.102499 4.499915 6.431819 8.219895 7.502689 7.645613 7.899681 9.729680 6.317665 6.689745 5.891555 4.674049 4.982738 3.386441 5.587936 3.871019 2.152796 3.388472 1.083984 2.141223 5.738085 6.542795 6.425460 7.833424 7.736161 8.359863 8.246003 8.468060 6.871957 8.368919 8.505748 10.246276 10.150659 10.105284 5.991044 4.703134 4.952386 2.487572 0.000000 7.312732 3.971299 5.550728 4.417134 5.914371 7.950639 2.555664 6.808694 8.051654 7.498774 7.944001 7.408755 9.515753 6.165872 7.245831 5.949507 5.378787 4.843233 3.865986 6.096823 3.393622 3.411741 2.145757 2.160863 1.083689 3.945645 4.841842 4.716843 6.184281 6.087054 6.713206 8.306349 8.931170 6.380006 7.579102 8.066964 10.063836 9.688450 10.072808 5.498346 5.878438 4.288931 4.310532 2.485975 0.000000 8.964210 5.745121 7.906666 7.246344 5.793070 7.652453 2.624549 5.250655 6.961786 7.328193 7.480035 5.616496 8.135467 6.560683 6.935127 7.267554 5.532326 6.944603 4.737916 5.228179 3.508418 5.572059 3.286225 5.412192 4.391864 2.143225 1.083775 3.401098 2.168006 3.878688 3.410795 8.348425 8.529779 4.785108 5.573260 5.772364 8.283867 8.141047 9.073380 5.523435 6.541205 3.156095 6.569940 6.331512 4.704625 0.000000 5.924366 2.474250 4.226520 4.627111 5.076255 7.253956 2.618155 6.979077 5.304415 4.994915 5.993840 4.566611 6.418800 3.842587 6.118867 4.213612 5.637297 3.717645 4.795783 6.298066 3.642363 5.505093 3.273732 5.261949 4.241148 2.143280 3.400245 1.082746 3.877245 2.166202 3.409035 5.686870 7.014683 3.971080 4.154422 5.440594 7.099395 6.168593 7.096074 2.903958 6.528300 3.447061 6.482698 6.119083 4.475709 4.280117 0.000000 9.712139 6.915075 8.951019 8.682086 6.547968 8.134766 4.550763 6.001299 6.655853 7.429578 7.576133 5.150279 7.444665 7.037177 7.376618 8.039225 6.699894 8.060104 6.349226 6.189174 5.134278 7.470767 5.292841 7.560885 6.590867 3.382571 2.148130 3.878998 1.084302 3.400192 2.154940 8.377892 8.540530 4.749774 4.821055 5.042849 7.415135 7.249148 8.502197 6.025274 7.779508 4.318530 8.416627 8.563617 6.974042 2.496368 4.961516 0.000000 6.988951 4.561620 5.938411 6.642461 5.918092 7.756909 4.546770 7.563953 4.885404 5.128638 6.104141 3.972121 5.506080 4.594234 6.609207 5.421867 6.784858 5.513137 6.390627 7.117523 5.225482 7.418635 5.283913 7.451858 6.489694 3.382937 3.879438 2.147663 3.400266 1.084316 2.155006 5.714313 7.018352 3.922967 3.062354 4.656441 6.055542 4.919061 6.337194 3.757924 7.766101 4.534939 8.346096 8.405332 6.820120 4.962969 2.494553 4.298137 0.000000 8.854511 6.453228 8.148028 8.429638 6.594149 8.173595 5.252589 7.122785 5.647085 6.432084 6.921479 4.308675 6.113399 6.200247 7.215126 7.265906 7.244041 7.479368 7.028942 7.060788 5.813011 8.227433 6.043833 8.378098 7.402313 3.855843 3.401329 3.400862 2.153230 2.153367 1.084171 7.178154 7.811627 4.328085 3.513731 4.419954 6.236451 5.605122 7.145957 5.293901 8.314437 4.888119 9.162057 9.408125 7.796520 4.308885 4.307224 2.482710 2.483091 0.000000 C23H19ClF3NO3 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 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8073,-1.5281,-.9998;.0648,-2.0475,-1.4508;-1.5907,-3.1309,-2.3498;-1.3061,-3.176,-.1976;-.91,.805,1.4851;-2.3902,1.9158,2.769;3.3089,-1.3199,-.3863;1.1317,2.2111,3.8119;-1.8388,2.6778,-.7714;-2.4351,1.3082,-.9467;-2.6032,2.0491,.4018;-.3363,2.8746,-.7055;-2.5589,3.8255,-1.4566;-1.6158,.0882,-1.0736;-1.9845,1.6082,1.6665;-2.0998,-1.1505,-1.1405;-.2288,.2886,2.652;-1.233,-2.3683,-1.2856;.6903,-.8103,2.1626;.5215,1.3763,3.304;1.5965,-.5121,1.1419;.6038,-2.0942,2.6899;2.41,-1.5201,.6395;1.444,-3.0916,2.1861;2.3433,-2.8138,1.1648;3.3121,-.0799,-1.0297;4.1475,.9287,-.5628;2.503,.1031,-2.1464;4.1647,2.1542,-1.2289;2.5288,1.3316,-2.8056;3.3546,2.3585,-2.3466;-3.3726,1.2637,-1.4914;-3.5907,2.455,.5816;.1917,2.0718,-.1964;.0649,2.9567,-1.7196;-.11,3.8063,-.1788;-2.3786,4.7633,-.9226;-2.1877,3.9406,-2.4801;-3.6381,3.6596,-1.5026;-.5393,.1891,-1.1314;-.9585,-.0955,3.3675;1.6467,.4906,.7399;-.1097,-2.3187,3.4742;1.3848,-4.0976,2.5854;2.9875,-3.5833,.756;4.7627,.7508,.3115;1.8688,-.7066,-2.485;4.8108,2.9484,-.8717;1.9025,1.4843,-3.6775;3.3692,3.3134,-2.8598; 0.1518692 0.1288556 0.1158964 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= 1388 RedAO= T EigKep= 1.27D-06 NBF= 1388 NBsUse= 1381 1.00D-06 EigRej= 9.95D-07 NBFU= 1381 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= 1559 1559 1559 1559 1559 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50676793518 -1928.55592668713 -0.049158751955 -1928.60516495076 -0.049238263624 -1928.60593995223 -0.000775001477 -1928.60602982819 -0.000089875954 -1928.60603610050 -0.000006272316 -1928.60603775504 -0.000001654536 -1928.60603787560 -0.000000120557 -1928.60603789825 -0.000000022653 -1928.60603789945 -0.000000001202 -1928.60603789872 0.000000000731 -1928.60603789887 -0.000000000146 -1928.60603790 12 1.921222833156e+03 -1.142384784997e+04 4.125909288772e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410595977 LenY= 1408116927 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. PT75045.300S 2024-10-11T01:08:31.000 -101.57219 -24.72739 -24.72217 -24.72124 -19.19179 -19.17121 -19.12985 -14.33196 -10.44327 -10.32195 -10.28986 -10.25596 -10.24790 -10.23890 -10.23140 -10.21266 -10.21079 -10.20518 -10.20450 -10.20369 -10.18413 -10.18271 -10.18176 -10.18168 -10.18115 -10.18045 -10.18031 -10.18013 -10.17773 -10.16244 -10.16128 -9.48672 -7.25069 -7.24191 -7.24152 -1.32641 -1.24188 -1.23588 -1.13056 -1.08603 -1.04120 -0.93057 -0.90920 -0.89047 -0.87807 -0.86259 -0.81467 -0.79514 -0.76923 -0.75789 -0.75326 -0.74722 -0.73623 -0.72503 -0.69645 -0.67632 -0.64730 -0.64047 -0.62244 -0.62128 -0.61182 -0.60709 -0.60566 -0.58967 -0.56091 -0.55767 -0.55042 -0.54737 -0.51739 -0.50881 -0.50473 -0.49474 -0.48796 -0.48583 -0.48220 -0.48009 -0.47734 -0.46748 -0.45919 -0.45264 -0.45169 -0.44838 -0.44529 -0.44172 -0.43849 -0.43072 -0.42777 -0.42334 -0.42180 -0.41541 -0.40791 -0.40148 -0.39493 -0.39391 -0.38835 -0.38463 -0.38226 -0.37832 -0.37368 -0.37211 -0.36686 -0.36103 -0.35567 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0.59941 0.60199 0.60401 0.60577 0.61189 0.61579 0.61675 0.62093 0.62131 0.62363 0.62530 0.63046 0.63235 0.63761 0.63870 0.64373 0.64416 0.64995 0.65217 0.65629 0.65681 0.66389 0.66512 0.66925 0.67348 0.67610 0.67735 0.68151 0.68630 0.68790 0.69076 0.69372 0.69730 0.70394 0.70900 0.71291 0.71604 0.72025 0.72256 0.72810 0.72946 0.73289 0.73562 0.73772 0.74486 0.74749 0.74935 0.75025 0.75557 0.75994 0.76621 0.77014 0.77170 0.77775 0.78001 0.78589 0.78680 0.79077 0.79342 0.79535 0.79955 0.80408 0.80848 0.81412 0.81775 0.82062 0.82615 0.82686 0.82902 0.83209 0.83535 0.83958 0.84421 0.84699 0.85543 0.85839 0.86015 0.86499 0.86991 0.87473 0.87840 0.88500 0.89083 0.89228 0.89694 0.90243 0.91137 0.91327 0.91700 0.92340 0.92664 0.93201 0.93393 0.93925 0.95020 0.95098 0.95753 0.96334 0.96788 0.97089 0.97184 0.97574 0.97944 0.98799 0.99313 0.99984 1.00193 1.00358 1.00874 1.01257 1.01829 1.02393 1.02453 1.02831 1.03802 1.04588 1.04778 1.05256 1.05505 1.06032 1.06753 1.07092 1.07697 1.07784 1.08189 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1.53539 1.53969 1.54138 1.54651 1.54789 1.55131 1.55914 1.56500 1.56809 1.57132 1.57613 1.57653 1.58616 1.58744 1.59317 1.60208 1.60491 1.60972 1.61144 1.61715 1.62591 1.63371 1.64099 1.64457 1.64986 1.65291 1.65899 1.66280 1.66557 1.67592 1.68267 1.68499 1.69011 1.69246 1.69976 1.70510 1.70780 1.71843 1.72168 1.72272 1.72906 1.73469 1.74548 1.74934 1.75714 1.75917 1.76308 1.77240 1.77494 1.78231 1.79283 1.79718 1.80281 1.80665 1.80942 1.81371 1.82619 1.83023 1.83879 1.84155 1.84971 1.85278 1.85764 1.86775 1.87049 1.87647 1.88625 1.89001 1.89698 1.90143 1.90463 1.91396 1.92160 1.92954 1.93361 1.94628 1.94656 1.95085 1.95481 1.96054 1.96834 1.97413 1.98303 1.98484 1.99736 2.00117 2.00731 2.01801 2.02714 2.03273 2.03963 2.04497 2.05233 2.05591 2.06518 2.07355 2.07894 2.08613 2.08906 2.09158 2.09454 2.10441 2.10614 2.12170 2.12270 2.12584 2.13397 2.14347 2.14908 2.15505 2.15799 2.17349 2.17556 2.17940 2.18418 2.18755 2.20308 2.20866 2.21480 2.21842 2.23152 2.24361 2.25416 2.26070 2.26562 2.27310 2.27643 2.28564 2.29307 2.30413 2.31432 2.32161 2.32978 2.34005 2.35274 2.35761 2.37193 2.38695 2.39270 2.39624 2.39821 2.40649 2.40914 2.42120 2.42392 2.42560 2.43385 2.44441 2.45319 2.45429 2.45823 2.46279 2.47477 2.48346 2.48732 2.49561 2.50003 2.51140 2.53382 2.53834 2.54331 2.54971 2.55845 2.57100 2.58014 2.59426 2.60809 2.62118 2.62597 2.64534 2.65573 2.67049 2.67698 2.68511 2.68884 2.70609 2.71442 2.72530 2.73884 2.74842 2.75273 2.75694 2.76572 2.77129 2.78351 2.78943 2.80761 2.81046 2.81660 2.82530 2.82787 2.83704 2.84222 2.84298 2.84919 2.85906 2.86143 2.86529 2.86892 2.87106 2.88713 2.89095 2.89991 2.90100 2.90562 2.91364 2.91512 2.92328 2.92846 2.92970 2.93701 2.94396 2.94869 2.95213 2.95517 2.95771 2.96508 2.96993 2.97563 2.98339 2.99471 2.99595 3.00605 3.01029 3.01791 3.02166 3.03316 3.03869 3.04453 3.04952 3.06170 3.06321 3.06939 3.07250 3.07703 3.08173 3.08715 3.09207 3.09926 3.10261 3.11347 3.12416 3.12606 3.13500 3.14164 3.14822 3.15287 3.16116 3.16400 3.17612 3.17836 3.17890 3.18571 3.19599 3.19947 3.20443 3.21116 3.22167 3.22878 3.23356 3.23533 3.24009 3.24690 3.24987 3.25905 3.26320 3.26899 3.27444 3.28364 3.28536 3.29011 3.29432 3.29492 3.30214 3.30533 3.31171 3.31494 3.31887 3.32857 3.33234 3.34348 3.34999 3.35276 3.35460 3.35642 3.36980 3.37771 3.37880 3.38094 3.38641 3.39814 3.40497 3.41224 3.41794 3.41996 3.42538 3.43065 3.43680 3.44241 3.44782 3.45646 3.45761 3.46650 3.47443 3.48632 3.49200 3.49728 3.50144 3.51572 3.52348 3.52600 3.53521 3.54325 3.55424 3.56119 3.56488 3.56883 3.57793 3.58768 3.58814 3.59047 3.59681 3.60530 3.60800 3.61428 3.61570 3.62711 3.63240 3.64010 3.64361 3.64746 3.65889 3.66290 3.66834 3.67232 3.67665 3.67978 3.68757 3.69619 3.69799 3.70170 3.70634 3.71985 3.72816 3.73767 3.73990 3.74757 3.76601 3.77059 3.77687 3.78979 3.79236 3.79861 3.80503 3.81801 3.81993 3.82665 3.84132 3.84913 3.86156 3.86682 3.88358 3.89575 3.90602 3.92371 3.92719 3.94636 3.95486 3.96178 3.96786 3.97432 3.98073 4.00697 4.01343 4.01795 4.03363 4.04607 4.05134 4.06067 4.09735 4.10196 4.12356 4.13112 4.15130 4.15192 4.18270 4.18899 4.19883 4.20405 4.20764 4.21679 4.22662 4.22763 4.23584 4.23965 4.24374 4.25832 4.27085 4.28454 4.29352 4.30013 4.30658 4.31510 4.32758 4.32904 4.33295 4.34004 4.34741 4.35504 4.36046 4.36183 4.36718 4.36900 4.37845 4.38472 4.39027 4.39779 4.40614 4.41523 4.42966 4.43322 4.43688 4.44327 4.44996 4.46001 4.46074 4.47007 4.47564 4.48254 4.48463 4.48956 4.50068 4.50641 4.51391 4.52306 4.53109 4.54173 4.54856 4.55034 4.55492 4.57019 4.57482 4.58448 4.58618 4.59259 4.59858 4.60598 4.61303 4.61923 4.62407 4.63430 4.64352 4.64968 4.65496 4.66770 4.67578 4.69761 4.70431 4.71907 4.72982 4.73059 4.73544 4.74002 4.74867 4.75438 4.75984 4.76390 4.77284 4.77689 4.78844 4.80747 4.81398 4.81672 4.82551 4.83585 4.84160 4.84806 4.86813 4.87769 4.88177 4.92269 4.93562 4.94699 4.95154 4.96494 4.98185 5.00115 5.01114 5.02433 5.04440 5.05973 5.08263 5.09500 5.15368 5.17125 5.17755 5.18792 5.19296 5.20290 5.20511 5.22654 5.23852 5.25761 5.26592 5.28821 5.30994 5.33481 5.35606 5.36679 5.37285 5.39314 5.41405 5.42376 5.44699 5.50108 5.51595 5.53032 5.55035 5.55512 5.57560 5.58726 5.61716 5.62116 5.63629 5.64494 5.68032 5.69391 5.72000 5.74555 5.77072 5.77364 5.77709 5.80292 5.81269 5.82742 5.83550 5.86975 5.87658 5.89299 5.90506 5.91193 5.93104 5.94042 5.94648 5.95858 5.96576 5.97582 6.00088 6.00945 6.01908 6.02998 6.11481 6.14599 6.21008 6.27409 6.32703 6.34236 6.41210 6.42425 6.49341 6.50595 6.52151 6.54147 6.54429 6.56958 6.58559 6.59226 6.59448 6.60093 6.60640 6.62179 6.62759 6.66389 6.66550 6.68329 6.69826 6.72935 6.75463 6.75792 6.77437 6.80452 6.82657 6.84361 6.86045 6.87196 6.88962 6.92875 7.02600 7.04903 7.08989 7.10042 7.10708 7.11378 7.11656 7.12910 7.14074 7.15087 7.16942 7.17807 7.19885 7.20465 7.22441 7.22742 7.23530 7.24976 7.25587 7.27340 7.28306 7.28975 7.29308 7.30971 7.31648 7.31882 7.32338 7.32922 7.33396 7.33685 7.34960 7.35694 7.35984 7.37220 7.37825 7.38461 7.39548 7.41293 7.41401 7.43824 7.44876 7.45705 7.46321 7.47350 7.47418 7.47954 7.48638 7.49356 7.50999 7.52739 7.54022 7.55180 7.57338 7.59206 7.61307 7.61503 7.63104 7.63455 7.64319 7.65380 7.66491 7.67533 7.68250 7.68332 7.70292 7.70905 7.71620 7.71735 7.73818 7.81318 7.82942 7.86184 7.87044 7.89300 7.90512 7.91688 7.93026 7.94392 7.95446 7.95574 7.96550 7.97215 7.98141 7.99611 8.00886 8.01444 8.02431 8.04867 8.06754 8.07996 8.11030 8.11820 8.12775 8.13185 8.15360 8.18653 8.23371 8.24963 8.26398 8.27907 8.28629 8.29207 8.31914 8.32475 8.37851 8.39782 8.43218 8.45798 8.47399 8.51589 8.52942 8.56146 8.60978 8.61672 8.70816 8.72761 8.74757 8.89524 8.90983 9.03578 9.10141 9.16088 9.38394 9.39395 10.10325 10.20947 10.21344 10.89207 10.90164 11.19572 14.40526 14.44750 14.46526 14.52024 14.52564 14.55060 14.60577 14.64952 14.68675 14.81930 14.98533 15.03986 15.11043 15.13491 15.24092 19.28750 19.29223 19.32529 19.35955 19.36009 19.37203 19.37840 19.39040 19.41926 19.44654 19.46467 19.47954 19.63231 19.85040 19.88037 23.98026 24.12975 24.24887 24.33401 24.46101 24.47824 24.55496 24.60842 24.63974 24.76604 24.96537 24.97239 24.98731 24.99868 25.14439 25.25712 25.38949 25.39831 25.39964 25.41751 25.75438 25.80538 25.81086 26.16380 26.83664 28.39438 37.02228 50.26459 50.31829 50.49713 66.99372 67.03109 67.06146 216.12561 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 49 50 Cl F F F O O O N C C C C 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 -0.700962 -0.446758 -0.457228 -0.404804 -0.171607 -0.771359 -0.872111 -1.179120 0.409819 -0.147720 -0.351688 -0.659842 -0.202499 -0.325233 0.546892 0.175083 0.632112 1.498096 0.724980 0.652951 -0.495034 -0.526215 0.145477 -0.055667 -0.118143 0.319327 -0.056639 -0.053626 -0.092831 -0.089894 -0.368551 0.157303 0.163939 0.259827 0.186042 0.157296 0.160120 0.158596 0.160660 0.335994 0.179510 0.259514 0.163038 0.154756 0.155588 0.160573 0.176113 0.154862 0.147064 0.151999 -0.00000 -0.6933 1.2194 -5.0530 5.2440 -188.7607 -185.7757 -201.6935 -4.9914 2.1500 -34.8111 3.3159 6.3009 -9.6169 -4.9914 2.1500 -34.8111 -54.6579 -49.7015 -112.0794 9.2294 22.6778 -26.7253 -26.6949 -91.3856 -47.9350 5.0899 -6339.5130 -4641.4651 -4177.7138 123.0854 181.3595 -60.0050 -207.6087 -65.0894 -319.8044 -1779.9844 -1914.6047 -1583.3357 -101.9307 -21.0823 16.5375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-10-11T00:00:00.000 0 Single Point CONF86 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.6060379 RMSD=3.196e-09 Dipole=-2.0551047,0.0690472,0.1685175 Quadrupole=8.1408787,-0.1277132,-8.0131655,-15.6852517,19.7071725,5.1072702 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.793408366 2.2101962338 3.4778784406 0 -0.8474730396 -1.3752601364 1.8629945338 0 -1.5007126084 -0.7355313175 3.8344215024 0 0.5894137203 -0.5575832879 3.2737465226 0 1.0991591794 1.500861198 -0.5130336598 0 1.9260781734 3.5666310662 -0.8622503335 0 0.15960159 -3.4878900467 -0.727208499 0 3.0512486405 0.9958912106 -3.2505479198 0 -1.6458529483 2.7779223595 -1.0572906927 0 -1.4622011503 2.5352415688 0.4156421851 0 -0.390641556 3.3306872036 -0.3682806677 0 -1.5487650292 1.6404030007 -2.0559339012 0 -2.6691788775 3.8282357329 -1.4507793825 0 -1.1901196572 1.1995882962 0.9795343707 0 0.9816883042 2.8459869995 -0.6101745577 0 -0.9329569141 0.9527744451 2.2624963843 0 2.4028707639 0.9054141638 -0.7081072244 0 -0.6760094937 -0.4250167438 2.8022085109 0 2.2996091064 -0.5248398156 -0.2229548473 0 2.7644338544 0.9719385746 -2.1349615564 0 1.292292382 -1.3346081073 -0.7534862481 0 3.1621835717 -1.0052223627 0.7565372405 0 1.1446239801 -2.6328655065 -0.2812197111 0 3.0117705943 -2.3206139284 1.205812304 0 2.0092125945 -3.1351505087 0.6957925134 0 -0.8065993093 -2.984298917 -1.6014749376 0 -0.5947749581 -3.067091507 -2.9731937368 0 -1.9756831283 -2.4433862127 -1.0763175443 0 -1.5777651928 -2.5871386986 -3.8388041577 0 -2.9523780198 -1.9677127731 -1.9505425468 0 -2.7539212398 -2.0346657366 -3.3301486013 0 -2.0270830101 3.1826202204 1.0784755187 0 -0.3920586843 4.3987922102 -0.191166418 0 -0.8029922128 0.891470274 -1.8000977567 0 -2.5188951193 1.1417823489 -2.1351385746 0 -1.2943024623 2.0378929858 -3.0427719764 0 -2.4121339025 4.2687759511 -2.4188292059 0 -3.6593847164 3.369740088 -1.5383991637 0 -2.7307208563 4.6329730441 -0.7139082733 0 -1.2097195935 0.3426174223 0.3180201102 0 3.1528660554 1.4617836344 -0.1425484438 0 0.6270081413 -0.9429789574 -1.5107460903 0 3.9338835396 -0.3663637313 1.1697613898 0 3.6748674503 -2.7069538196 1.9713614578 0 1.873695795 -4.1507603051 1.0487144374 0 0.3292898652 -3.4931132967 -3.3462606923 0 -2.1089096972 -2.3999332548 -0.0026778833 0 -1.4216819582 -2.6446864801 -4.9102692858 0 -3.8676233684 -1.5448936675 -1.5514291709 0 -3.5142233338 -1.6606399413 -4.0065160831