Gaussian 16 GINC-HAMILTON29 APULGAR Optimization Cyhalothrin CONF14 gas EM64L-G16RevC.01 9-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 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:3.0719,-.9499,-1.5715;5.4317,-1.1046,.3072;4.383,-.3586,2.0336;4.6114,.8815,.2866;-2.0289,-1.6009,-.0337;-2.4365,-2.1112,2.1038;-1.9622,3.5225,.0247;-3.9017,-1.3619,-2.7404;.5159,-3.286,.3491;.8154,-1.8121,.3447;-.2276,-2.3572,1.2889;-.1508,-3.89,-.8626;1.5088,-4.2213,.9994;2.0824,-1.3007,.8919;-1.6661,-2.0219,1.1911;3.1061,-.9039,.1473;-3.3751,-1.1734,-.1875;4.3918,-.3715,.7;-3.5686,.2441,.2946;-3.6568,-1.2813,-1.6213;-2.6454,1.2122,-.0807;-4.6571,.5694,1.0846;-2.8178,2.52,.348;-4.8302,1.8867,1.4889;-3.9183,2.861,1.1297;-.7043,3.186,-.4089;.2374,2.7284,.5014;-.3888,3.326,-1.7498;1.51,2.4077,.0583;.8901,3.0017,-2.1822;1.8393,2.5376,-1.2843;.4463,-1.2729,-.5211;.0681,-2.4477,2.3289;-.7742,-4.7393,-.578;-.7685,-3.1875,-1.4151;.6139,-4.2592,-1.5474;2.3277,-4.4416,.3131;1.9459,-3.8136,1.9106;1.0275,-5.1647,1.2599;2.1928,-1.2512,1.9684;-4.0581,-1.843,.345;-1.8013,.9467,-.7044;-5.3608,-.1935,1.3904;-5.6773,2.1532,2.1063;-4.044,3.886,1.4524;-.0253,2.6318,1.5472;-1.1373,3.6846,-2.4443;2.2496,2.0642,.7673;1.1407,3.1081,-3.2293;2.8325,2.2808,-1.6251; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500931/Gau-3672928.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500931/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Cyhalothrin CONF14 gas 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 1.7197 1.3316 1.3337 1.3376 1.345 1.4208 1.1977 1.3571 1.3724 1.1485 1.5041 1.5161 1.5092 1.5111 1.5089 1.4718 1.0847 1.4802 1.085 1.0913 1.0864 1.0908 1.091 1.0898 1.0907 1.3266 1.0833 1.4974 1.5097 1.4651 1.0947 1.3894 1.3837 1.387 1.0826 1.3888 1.0821 1.3922 1.3819 1.0816 1.0819 1.3874 1.3846 1.3851 1.0826 1.3884 1.0822 1.3885 1.0806 1.3866 1.0819 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 116.6359 118.1666 118.5416 118.4878 121.7528 115.7621 112.8337 120.718 114.9437 119.2061 116.3502 114.6438 125.0522 114.1633 123.2658 116.2013 110.316 110.7557 113.6204 109.2577 108.1265 107.4989 107.3522 110.3355 113.0689 110.3818 107.487 107.8637 107.5081 124.0263 118.2349 117.7369 122.9429 113.1559 123.9012 122.52 113.3013 124.1782 111.6794 105.4267 110.7654 110.9147 109.8104 108.1167 107.7855 107.2353 111.4628 107.5262 111.5255 111.0962 118.8686 120.2623 120.8653 119.4012 120.186 120.4126 119.1641 120.4732 120.3609 122.9904 116.8196 120.1824 120.7149 119.8345 119.4417 119.6584 119.4301 120.9105 119.7154 119.3421 120.9368 119.3445 119.9039 120.7504 119.2016 119.8289 120.9695 120.3686 119.5034 120.1252 120.4658 119.4595 120.0737 119.6804 120.0321 120.2871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 -1 -2 181.211 estimate D2E/DX2|estimate D2E/DX2 179.7556 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 4.0107 -175.9009 81.1359 -158.3197 -41.6006 -18.8428 162.1625 -74.3969 106.4633 -139.4409 4.7809 3.4757 147.6976 4.5166 145.741 -139.1328 2.0916 -149.5125 -27.5837 92.2571 -79.0165 42.9123 162.7531 65.5892 -172.482 -52.6412 -81.6863 38.722 159.1904 -149.9196 -29.5113 90.9571 63.2326 -176.3591 -55.8907 134.8558 -6.9217 -9.2392 -151.0167 103.1921 -76.2885 174.1927 -5.2879 -41.1294 139.39 -51.7172 128.3722 22.1187 -157.7919 165.8219 -14.0887 -0.3168 179.4182 179.1662 -1.0988 -59.1154 -179.6391 60.4176 121.1279 0.6042 -119.3391 45.6361 -135.0577 -71.6454 107.6608 168.9161 -11.7777 179.5352 -0.2995 0.2333 -179.6014 -178.4763 1.9999 0.8159 -178.7079 -179.9684 -1.0063 -0.1341 178.828 -1.1075 179.9824 178.4168 -0.4932 179.7459 -0.6076 0.7213 -179.6321 0.3459 -179.2953 179.2602 -0.381 -179.1524 0.447 -0.0266 179.5728 179.1439 -0.8663 0.0148 -179.9953 -0.2503 179.1507 -179.8463 -0.4453 0.2746 179.9079 -179.7151 -0.0818 0.5365 -179.6779 -178.8608 0.9249 -0.549 179.6659 179.82 0.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3325.8589608759 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= 1.12D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 9.99D-07 NBFU= 801 Berny optimization. local minimum Step number 32 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00125 0.00253 0.00325 0.00457 0.00635 0.00778 0.01647 0.01731 0.01841 0.01963 0.01991 0.02114 0.02208 0.02233 0.02242 0.02248 0.02254 0.02256 0.02261 0.02265 0.02268 0.02271 0.02273 0.02275 0.02288 0.02294 0.02300 0.02429 0.02464 0.02734 0.02969 0.03079 0.03689 0.04275 0.04517 0.05525 0.05572 0.05849 0.05917 0.06331 0.07107 0.07254 0.07766 0.08766 0.09627 0.10295 0.10802 0.11168 0.11760 0.12704 0.13427 0.15279 0.15854 0.15939 0.15981 0.15990 0.15993 0.15996 0.15999 0.16000 0.16002 0.16003 0.16013 0.16026 0.16048 0.16071 0.16093 0.16295 0.17688 0.18997 0.19882 0.21973 0.21990 0.22020 0.22550 0.22685 0.23317 0.23543 0.23849 0.23969 0.24392 0.24771 0.24923 0.25007 0.25089 0.25206 0.25434 0.25621 0.26670 0.28993 0.29777 0.30520 0.31266 0.31359 0.32202 0.33104 0.34204 0.34414 0.34664 0.34706 0.34719 0.34728 0.34840 0.35061 0.35332 0.35419 0.35471 0.35602 0.35665 0.35713 0.35734 0.35750 0.35760 0.35781 0.35809 0.35917 0.35978 0.36108 0.36531 0.39781 0.42152 0.43321 0.43381 0.43492 0.47161 0.47325 0.47653 0.47814 0.47973 0.47988 0.48355 0.48919 0.51531 0.52391 0.53834 0.56734 0.58055 0.59011 0.61186 0.64131 1.04962 1.35750 3.30575 -4.84229289e-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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-0.01198 0.01220 3.14093 -3.12143 0.03373 0.00877 -3.11925 -3.12431 -0.02427 0.03014 3.13018 -0.01802 -3.14002 3.11000 -0.01200 3.11799 -0.03224 0.01525 -3.13498 0.00614 -3.12656 3.12819 -0.00451 -3.08420 0.05546 -0.00591 3.13375 3.07941 -0.05802 -0.00061 -3.13804 0.00647 3.13905 -3.13316 -0.00058 0.00664 -3.14073 -3.13924 -0.00342 -0.00056 -3.13754 -3.13313 0.01307 -0.00608 3.13087 3.14133 -0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000685 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.984303e-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 1.7461 1.349 1.351 1.3545 1.3637 1.4471 1.2053 1.373 1.3895 1.1521 1.5225 1.5266 1.5174 1.5185 1.527 1.4681 1.0823 1.4838 1.0837 1.0946 1.0887 1.0936 1.094 1.0911 1.0935 1.3337 1.0839 1.507 1.5186 1.4687 1.0929 1.3951 1.3919 1.393 1.082 1.3953 1.0837 1.397 1.3891 1.0837 1.0829 1.3939 1.3897 1.3923 1.0835 1.3948 1.0831 1.3953 1.0832 1.3932 1.084 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 115.9269 119.5809 117.3284 119.6907 120.5977 116.2405 113.2087 121.7056 114.1435 119.4907 114.8416 115.3627 123.3695 114.8648 122.8394 117.1393 110.5497 110.2651 112.6195 109.4566 108.4011 107.8239 108.1366 110.1569 112.9829 109.8566 107.9661 107.9954 107.7255 125.766 118.0411 116.1878 123.0671 112.705 124.2253 123.65 113.5914 122.754 111.8399 105.4189 109.0733 112.131 109.5394 108.7016 107.302 106.8248 112.0171 106.938 111.5259 111.9229 119.2582 119.869 120.8696 119.1832 120.3968 120.4159 119.2735 120.3518 120.3701 123.0909 116.3716 120.4976 120.5626 119.8452 119.5828 119.5963 118.7642 121.6376 120.7662 117.9606 121.1775 119.1114 119.5863 121.3022 119.1787 119.0962 121.7247 120.4061 119.7637 119.8281 120.3654 119.5311 120.1027 119.7589 119.8024 120.4382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 -1 181.2434 -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 0.9107 -179.6535 83.0175 -154.8728 -38.3027 -23.4028 158.8901 -60.5424 122.9725 -140.4806 5.4794 3.1566 149.1166 5.6211 145.8387 -137.6934 2.5242 -151.9731 -30.7498 89.5709 -82.2247 38.9986 159.3193 62.1109 -176.6658 -56.3452 -82.4569 38.3799 158.6966 -151.4461 -30.6093 89.7075 62.5763 -176.5869 -56.2702 135.7613 -7.3988 -7.7626 -150.9227 126.3966 -52.7466 -162.5237 18.3332 -19.1809 161.676 -58.684 120.7443 14.3712 -166.2006 159.633 -20.9387 -0.1495 -179.3174 179.0077 -0.1602 -59.9936 179.7179 59.9599 119.2505 -1.038 -120.796 41.364 -139.2773 -76.8135 102.5451 162.4145 -18.2269 -179.9484 -0.6847 0.6996 179.9633 -178.8454 1.9316 0.5027 -178.7203 -179.0072 -1.3913 1.7292 179.3451 -1.0329 -179.9107 178.19 -0.6878 178.6448 -1.8492 0.8742 -179.6199 0.352 -179.1393 179.2327 -0.2586 -176.7101 3.1785 -0.3389 179.5497 176.4351 -3.3255 -0.0349 -179.7954 0.3715 179.8546 -179.5151 -0.032 0.3803 -179.9502 -179.8657 -0.1962 -0.0328 -179.7683 -179.5156 0.749 -0.3477 179.386 179.9846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0614440992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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0.000000 3.020294 0.000000 3.881416 2.153333 0.000000 3.029257 2.148931 2.154631 0.000000 5.367118 7.484849 6.850525 7.096388 0.000000 6.722948 8.133247 7.041459 7.869679 2.235064 0.000000 6.920371 8.726955 7.704587 7.089149 5.124175 6.023759 0.000000 7.082866 9.821768 9.614316 9.309622 3.300136 5.116131 5.938415 0.000000 3.959687 5.378273 5.134383 5.843418 3.075972 3.629790 7.252659 5.723841 0.000000 3.083294 4.670386 4.206312 4.654965 2.877069 3.709252 6.022838 5.654341 1.504052 0.000000 4.587937 5.878885 5.080074 5.908528 2.359185 2.367166 6.259185 5.543023 1.516148 1.508866 0.000000 4.419508 6.347538 6.435392 6.838595 3.074723 4.145863 7.681982 4.897610 1.509174 2.590147 2.642838 0.000000 4.444621 5.057922 4.924551 6.014419 4.521968 4.608361 8.541844 7.171839 1.511105 2.591083 2.563922 2.516147 0.000000 2.677709 3.405670 2.735745 3.394815 4.224801 4.748215 6.354014 7.000442 2.586446 1.471755 2.570975 3.843098 2.978298 0.000000 5.588277 7.211208 6.329940 6.975322 1.344951 1.197743 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6.794898 8.749349 7.831025 7.443394 9.135878 10.016139 8.345796 6.437327 8.729780 5.383510 9.575249 3.865050 6.081617 3.392842 3.408756 2.140132 2.163451 1.082908 3.884051 4.529829 4.888425 5.910144 6.189544 6.623920 7.418395 7.676242 9.542711 8.408729 10.005489 10.786884 9.958872 10.466975 8.682007 5.849367 4.284353 4.307680 2.492231 0.000000 5.371997 6.816038 5.677809 5.148969 4.586475 4.903790 2.652329 6.871359 5.975168 4.708985 4.731382 6.880326 6.973239 4.654398 4.559152 4.913486 5.025177 5.515974 4.154421 5.984427 3.130717 4.843479 2.902593 4.702792 3.827540 2.146754 1.083531 3.399383 2.163347 3.874846 3.408291 4.590373 4.768389 7.551401 6.487416 7.593248 7.622583 6.661662 7.691548 4.867634 5.740136 3.039264 5.776237 5.573029 4.199821 0.000000 5.864756 8.225143 8.174125 6.635267 6.272503 7.759571 2.583937 6.526517 8.204520 6.866943 7.470167 8.498292 9.495858 7.014936 7.110044 6.645741 6.272035 7.331702 5.398530 6.278763 4.071731 6.190303 3.632930 5.892123 4.717654 2.137311 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9.023588 8.904770 7.028044 4.958782 2.498742 4.290418 0.000000 3.313550 4.345200 4.544378 2.553496 6.695049 7.913454 5.246781 8.330145 6.875635 5.377154 6.480011 7.670810 7.633511 4.623077 7.013886 3.665344 7.556788 3.598216 7.209880 7.882623 5.979396 8.333649 6.084955 8.401621 7.382588 3.858826 3.396591 3.401296 2.149131 2.153999 1.082171 5.047722 6.753336 8.691310 7.380984 7.813965 7.697552 7.388133 8.674881 5.178865 8.525095 5.143335 9.281384 9.395543 7.698720 4.301038 4.310771 2.471956 2.485112 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:2.7992,-.3937,1.7457;5.4587,-.3871,.1958;4.5476,-.2234,-1.772;4.1545,-1.9636,-.5297;-1.554,1.898,.3268;-1.9177,2.7076,-1.7512;-2.7255,-3.0753,-.3034;-3.3761,1.9411,3.107;1.2127,3.258,-.0708;1.274,1.737,-.0387;.3283,2.4409,-1.0093;.6178,3.9568,1.1377;2.3379,4.0425,-.722;2.4306,1.0002,-.5629;-1.1487,2.3727,-.8856;3.1386,.0858,.1014;-2.9845,1.7951,.5199;4.3265,-.6204,-.4997;-3.5425,.5098,-.0653;-3.1893,1.8765,1.972;-2.8332,-.6798,.1017;-4.7558,.5281,-.7473;-3.346,-1.8578,-.4367;-5.2689,-.6643,-1.259;-4.5696,-1.8554,-1.1108;-1.3582,-3.1255,-.0609;-.4523,-2.5828,-.9707;-.9222,-3.7968,1.0751;.9123,-2.713,-.7274;.4475,-3.9276,1.3039;1.3662,-3.3847,.4082;.793,1.2926,.8231;.6218,2.4697,-2.0521;.1744,4.913,.8425;-.1479,3.3607,1.6313;1.4084,4.1646,1.8641;3.1698,4.1605,-.0214;2.7231,3.5655,-1.6246;1.9842,5.0399,-.9976;2.7577,1.2172,-1.5732;-3.4711,2.6528,.0488;-1.8905,-.6852,.6327;-5.2896,1.4603,-.8902;-6.212,-.6604,-1.7928;-4.9449,-2.7882,-1.5129;-.8207,-2.0708,-1.8518;-1.6555,-4.2083,1.7577;1.6257,-2.2972,-1.4286;.794,-4.4509,2.1878;2.4291,-3.4769,.5897; 0.1732995 0.1062149 0.0779483 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= 828 828 828 828 828 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= 1.14D-06 NBF= 804 NBsUse= 802 1.00D-06 EigRej= 7.43D-07 NBFU= 802 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= 819 819 819 819 819 MxSgAt= 50 MxSgA2= 50. 1 3.03707944e-01 4.83039182e-01 -7.51496234e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 -0.000608307 -0.000388127 -0.014441570 0.013555883 -0.008444546 -0.003596118 0.000015254 0.000350339 0.014855303 0.003334675 0.015007718 -0.003593181 0.010312051 -0.001073196 -0.010572565 -0.010294107 -0.001416861 0.012370772 -0.003731217 0.012124195 0.000808403 -0.001768977 -0.000359187 -0.008427124 0.000956867 -0.006856670 -0.002924775 0.003489125 0.007651983 -0.003377978 -0.004087758 0.001311243 0.007539379 -0.001813088 -0.000867870 -0.003943787 0.002496182 -0.002583325 0.002600571 -0.002586188 0.000265873 0.004249424 0.010489637 -0.003205494 0.001446220 -0.001706252 -0.000235637 0.004485905 -0.011665609 0.001249352 -0.003293873 -0.009835908 -0.003448715 -0.002903765 -0.000328007 -0.000860349 0.000619946 0.000138297 -0.001215164 0.003968516 0.004180745 -0.001521179 -0.003806693 -0.004262511 -0.003384263 0.001426838 -0.004474851 -0.004290490 0.002982257 -0.004023721 0.001284138 0.003000432 -0.001838831 0.004919767 0.001588435 0.006511397 -0.002336116 -0.002919314 -0.000346574 0.000045814 0.005417427 -0.002847322 0.002387301 -0.003732084 0.003873805 -0.001716393 0.003347494 0.001296802 0.000295218 -0.005184543 0.005140023 -0.001195384 -0.001413453 -0.001014011 -0.000701092 0.000463241 -0.001295677 0.000410618 -0.000244722 -0.001165679 -0.001632024 0.001035816 -0.001464268 0.002209272 0.000820170 0.001739614 -0.000802241 -0.001007543 0.001326097 -0.000270711 -0.001618383 0.000351291 0.000984074 0.000978372 -0.001291979 -0.001705479 0.000119352 0.001569276 0.000328218 0.000570232 0.002056724 -0.000127820 0.000903413 -0.000148339 0.000102115 0.000631550 -0.000511621 -0.000934171 0.000339224 -0.001251578 0.000327107 0.000899970 0.001135085 0.001076078 -0.000327688 -0.001516721 0.000123658 0.000422383 -0.001458012 0.000188632 0.000461809 0.001602949 -0.000834771 0.000668662 0.000406221 0.000200358 -0.001488676 0.001359114 -0.000435793 -0.000203683 0.015007718 0.004322196 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.47656664086 -1928.47657116086 -0.000004520002 -1928.47657110665 0.000000054216 -1928.47657122103 -0.000000114385 -1928.47657122736 -0.000000006326 -1928.47657122819 -0.000000000826 -1928.47657122854 -0.000000000355 -1928.47657122868 -0.000000000136 -1928.47657122822 0.000000000457 -1928.47657122846 -0.000000000242 -1928.47657123 10 1.921763109021e+03 -1.113004153444e+04 3.978594595995e+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) PT451669.400S 2024-10-10T13:01:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0.077550 -0.059181 -0.127195 -0.051314 0.141319 -0.156045 0.052653 -0.232496 0.513521 0.093542 -0.201797 -0.555052 -0.379065 -0.716080 -0.549788 -0.473376 0.605514 0.658719 0.908040 -0.506831 0.682132 -0.234856 -1.127846 -0.298317 -0.302509 -0.713837 0.276341 0.145719 0.074773 -0.417007 -0.020878 0.198770 0.176193 0.154280 0.174330 0.158003 0.162919 0.137309 0.158800 0.166727 0.192344 0.176799 0.113348 0.133212 0.133107 0.130722 0.131681 0.127227 0.132752 0.135123 -0.00000 -101.58173 -24.73714 -24.73101 -24.72995 -19.20341 -19.17686 -19.14080 -14.33423 -10.45639 -10.33423 -10.30317 -10.27336 -10.25828 -10.24742 -10.23500 -10.23112 -10.22911 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0.83067 0.83705 0.83805 0.84857 0.85598 0.86645 0.86965 0.87754 0.88237 0.88348 0.88954 0.89799 0.90336 0.90869 0.91454 0.91978 0.92286 0.92599 0.93129 0.93942 0.95109 0.95891 0.96335 0.96619 0.97831 0.98078 0.98667 0.99279 0.99518 1.00150 1.00728 1.01162 1.02665 1.03170 1.03542 1.04031 1.04256 1.04561 1.05377 1.06019 1.06245 1.06956 1.07601 1.08294 1.09150 1.09846 1.10747 1.11200 1.11721 1.11995 1.12794 1.13683 1.14436 1.15500 1.16691 1.17619 1.18536 1.19409 1.20726 1.23490 1.24203 1.25738 1.26215 1.28539 1.28723 1.29190 1.29781 1.31379 1.32189 1.33014 1.34180 1.34712 1.34976 1.35638 1.36317 1.37114 1.38065 1.38307 1.38977 1.40283 1.41133 1.41541 1.41951 1.42905 1.43587 1.44221 1.45452 1.45627 1.46152 1.46681 1.47556 1.48128 1.48556 1.49483 1.49804 1.50124 1.50647 1.51248 1.51491 1.51745 1.52422 1.53388 1.53643 1.54406 1.54643 1.55196 1.55569 1.56120 1.56350 1.57465 1.57993 1.58643 1.59147 1.60088 1.60233 1.61023 1.61327 1.62285 1.63196 1.63845 1.64713 1.65500 1.65929 1.66300 1.66773 1.67386 1.67629 1.68373 1.69116 1.69992 1.70798 1.70940 1.71796 1.71998 1.72084 1.73081 1.73489 1.74193 1.74620 1.75577 1.75876 1.77311 1.78377 1.79108 1.79857 1.80173 1.81280 1.81395 1.82121 1.82986 1.84339 1.84570 1.85416 1.86223 1.87051 1.88197 1.88882 1.89520 1.90764 1.91263 1.91611 1.92429 1.93199 1.94172 1.94872 1.95073 1.96097 1.96682 1.97245 1.98076 1.98431 1.98554 1.99312 2.00019 2.00793 2.01381 2.01538 2.02694 2.03011 2.03944 2.04256 2.05050 2.05761 2.06851 2.07580 2.08199 2.08641 2.09277 2.09438 2.09968 2.10664 2.11401 2.11962 2.12368 2.15182 2.16834 2.18192 2.19367 2.20382 2.20989 2.22625 2.24110 2.24344 2.25351 2.28387 2.29874 2.31454 2.33200 2.33672 2.34163 2.35746 2.37201 2.38294 2.39764 2.40754 2.41025 2.41838 2.43426 2.43774 2.45459 2.46491 2.47478 2.48434 2.49177 2.49852 2.49920 2.50765 2.52451 2.54024 2.54801 2.58859 2.60094 2.60199 2.60951 2.62318 2.63265 2.64198 2.64624 2.65939 2.65970 2.67606 2.68363 2.70069 2.70406 2.71170 2.71605 2.72711 2.72994 2.73851 2.74873 2.75300 2.75603 2.76565 2.76976 2.77473 2.77734 2.78512 2.79098 2.79665 2.79771 2.81182 2.81434 2.81716 2.82313 2.83787 2.84283 2.85426 2.86968 2.87171 2.87608 2.89139 2.89505 2.89609 2.90657 2.91908 2.92264 2.92994 2.93259 2.94368 2.94915 2.96094 2.97220 2.97674 2.98620 2.99977 3.01060 3.01131 3.03632 3.03908 3.06030 3.07345 3.08137 3.09836 3.10525 3.11346 3.11781 3.13823 3.15134 3.15198 3.16696 3.17555 3.17918 3.19687 3.20783 3.23659 3.24722 3.27582 3.30121 3.32497 3.34662 3.35845 3.38121 3.38718 3.39081 3.40280 3.44063 3.45231 3.51366 3.52274 3.53679 3.55642 3.56591 3.58112 3.61185 3.64455 3.65306 3.67570 3.69474 3.69825 3.70696 3.71684 3.73075 3.73471 3.74646 3.75647 3.76270 3.77131 3.78638 3.80082 3.81642 3.82495 3.87948 3.89640 3.91021 3.91686 3.96908 3.98117 3.98934 4.01245 4.02477 4.03631 4.07104 4.09661 4.09818 4.14130 4.14570 4.14887 4.15425 4.16833 4.18029 4.18517 4.22124 4.25088 4.28994 4.32468 4.52107 4.54277 4.63621 4.68349 4.83761 4.84720 4.91628 4.92955 5.11072 5.14200 5.15211 5.23820 5.40780 5.44397 5.64758 5.88103 5.89236 6.31437 6.35532 6.36367 6.38073 6.39381 6.41722 6.47389 6.72805 6.75257 9.85277 23.47603 23.60181 23.61974 23.63504 23.76308 23.77668 23.85849 23.88366 23.93814 23.94657 23.95219 23.96110 23.97031 23.97473 23.99433 24.06305 24.07326 24.08182 24.09393 24.17339 24.18589 24.19204 24.35761 26.15373 26.24656 26.72089 35.87992 49.91186 49.98171 50.01832 66.73704 66.75395 66.80712 215.86113 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 0.076930 -0.064790 -0.129506 -0.056811 0.131219 -0.146687 0.058119 -0.220055 0.452399 -0.053229 -0.343117 -0.494193 -0.401685 -0.543182 -0.447686 -0.127431 0.507863 0.403504 1.189710 -0.525091 1.010580 -0.306401 -1.601471 -0.355640 -0.270495 -0.657577 0.061667 0.094464 0.194310 -0.301293 -0.002743 0.201500 0.175083 0.153727 0.164464 0.155119 0.160654 0.127629 0.161717 0.160395 0.194782 0.171822 0.114372 0.135875 0.135090 0.130772 0.131453 0.120958 0.132113 0.140790 -0.00000 2.33744986e-01 7.05039142e-01 -8.83349846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5941 1.7920 -2.2453 2.9335 -192.7089 -181.2762 -199.4459 10.1630 10.2119 -6.5232 -1.5652 9.8675 -8.3023 10.1630 10.2119 -6.5232 -27.7797 42.2844 -49.3181 59.9666 6.3201 -68.5488 87.4239 -50.6018 21.2188 -1.3755 -9857.3824 -6297.2390 -1847.5328 -3.9404 340.0057 -21.7318 -105.6764 133.5080 -112.0898 -2661.9775 -2092.6016 -1365.2154 -42.6426 14.7556 124.3536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1928.4765712 3.6E-9 3.943E-6 -4.9186283,9.0478337,-4.1292055,-6.4054998,-7.7302003,-4.748991 C01 [X(C23H19Cl1F3N1O3)] 0.1325951 -0.6141823 0.9681025 -0.000001841 -0.000000641 0.000000092 0.000008626 -0.000004542 -0.000005954 0.000002441 0.000000230 -0.000001704 0.000003795 -0.000003423 -0.000001263 -0.000017985 -0.000005363 -0.000001518 -0.000005034 -0.000001375 -0.000004031 0.000001800 0.000005062 0.000000473 0.000000882 0.000000673 0.000001414 0.000003163 -0.000004004 0.000004751 0.000006780 0.000005928 -0.000005850 -0.000006906 -0.000006054 -0.000001073 -0.000001677 0.000001475 -0.000004072 -0.000001398 0.000001513 -0.000000587 -0.000006805 -0.000005666 0.000002126 0.000014045 0.000011779 0.000006450 0.000007838 0.000001883 -0.000000918 0.000018251 -0.000003982 0.000003165 -0.000016113 0.000004559 0.000004912 -0.000005882 0.000005759 0.000000767 -0.000004888 0.000002469 0.000001192 0.000001405 -0.000002158 0.000000063 0.000000412 0.000002965 0.000000396 -0.000007189 -0.000001611 0.000000516 0.000000321 -0.000001747 0.000000927 0.000004261 0.000001885 -0.000000855 0.000005374 -0.000001076 0.000001618 -0.000001481 -0.000000359 -0.000000041 0.000000219 0.000000417 -0.000001138 0.000000094 0.000000587 -0.000000398 -0.000000532 -0.000000052 -0.000000306 -0.000000903 -0.000000709 -0.000000989 -0.000000913 -0.000001974 0.000000359 0.000000037 -0.000000043 0.000000025 0.000000579 -0.000000630 0.000000258 0.000000261 -0.000001387 0.000001222 -0.000000828 0.000000384 -0.000000236 -0.000000656 -0.000001463 -0.000000106 0.000000500 -0.000000085 -0.000001596 -0.000000780 0.000000276 0.000000135 -0.000000134 -0.000000547 -0.000000602 -0.000001587 -0.000000459 0.000000425 0.000000347 0.000000677 0.000000760 0.000000176 0.000000825 0.000000908 0.000000766 0.000000854 0.000001229 0.000000425 0.000000323 0.000001012 0.000000611 -0.000000324 -0.000000248 0.000000118 -0.000000060 0.000000260 -0.000000546 0.000000181 -0.000000836 0.000000146 -0.000000371 -0.000000474 0.000000404 -0.000000603 -0.000000660 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:2.6936,-.5148,-1.8847;5.3801,-.8903,-.4297;4.5744,-.5876,1.5675;4.4828,1.014,.1003;-1.9515,-1.5971,-.0225;-2.3522,-2.0229,2.1602;-2.01,3.5505,-.0785;-3.905,-1.6159,-2.7123;.4857,-3.4588,.4838;.8638,-2.0056,.2318;-.149,-2.3513,1.3211;-.3142,-4.1674,-.5935;1.4576,-4.3742,1.2072;2.1788,-1.4737,.6101;-1.5833,-1.9817,1.2329;3.0224,-.8319,-.1994;-3.3371,-1.2133,-.1858;4.3661,-.3262,.2585;-3.5761,.2289,.2252;-3.6411,-1.442,-1.6044;-2.6436,1.2031,-.1321;-4.7229,.5656,.9385;-2.8638,2.5254,.2467;-4.942,1.8983,1.2887;-4.0178,2.8787,.9501;-.6798,3.2701,-.3663;.1444,2.6706,.5847;-.1811,3.6726,-1.5994;1.4888,2.468,.2847;1.1692,3.4715,-1.8853;2.005,2.8672,-.9486;.4363,-1.587,-.6702;.1938,-2.3032,2.348;-.9305,-4.9564,-.151;-.9654,-3.4911,-1.1446;.37,-4.6369,-1.3058;2.2025,-4.7625,.5064;1.9879,-3.8756,2.02;.919,-5.2251,1.6336;2.5129,-1.6192,1.6309;-3.9643,-1.8741,.418;-1.7544,.9328,-.6861;-5.4315,-.201,1.2296;-5.831,2.1706,1.8453;-4.1636,3.9159,1.2251;-.27,2.3734,1.5407;-.8509,4.138,-2.3119;2.1394,2.0053,1.0168;1.5645,3.784,-2.845;3.0506,2.7016,-1.173; Gaussian 16 GINC-HAMILTON29 APULGAR Optimization Cyhalothrin CONF14 gas 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:2.6936,-.5148,-1.8847;5.3801,-.8903,-.4297;4.5744,-.5876,1.5675;4.4828,1.014,.1003;-1.9515,-1.5971,-.0225;-2.3522,-2.0229,2.1602;-2.01,3.5505,-.0785;-3.905,-1.6159,-2.7123;.4857,-3.4588,.4838;.8638,-2.0056,.2318;-.149,-2.3513,1.3211;-.3142,-4.1674,-.5935;1.4576,-4.3742,1.2072;2.1788,-1.4737,.6101;-1.5833,-1.9817,1.2329;3.0224,-.8319,-.1994;-3.3371,-1.2133,-.1858;4.3661,-.3262,.2585;-3.5761,.2289,.2252;-3.6411,-1.442,-1.6044;-2.6436,1.2031,-.1321;-4.7229,.5656,.9385;-2.8638,2.5254,.2467;-4.942,1.8983,1.2887;-4.0178,2.8787,.9501;-.6798,3.2701,-.3663;.1444,2.6706,.5847;-.1811,3.6726,-1.5994;1.4888,2.468,.2847;1.1692,3.4715,-1.8853;2.005,2.8672,-.9486;.4363,-1.587,-.6702;.1938,-2.3032,2.348;-.9305,-4.9564,-.151;-.9654,-3.4911,-1.1446;.37,-4.6369,-1.3058;2.2025,-4.7625,.5064;1.9879,-3.8756,2.02;.919,-5.2251,1.6336;2.5129,-1.6192,1.6309;-3.9643,-1.8741,.418;-1.7544,.9328,-.6861;-5.4315,-.201,1.2296;-5.831,2.1706,1.8453;-4.1636,3.9159,1.2251;-.27,2.3734,1.5407;-.8509,4.138,-2.3119;2.1394,2.0053,1.0168;1.5645,3.784,-2.845;3.0506,2.7016,-1.173; Optimization Cyhalothrin CONF14 gas 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 1.7461 1.349 1.351 1.3545 1.3637 1.4471 1.2053 1.373 1.3895 1.1521 1.5225 1.5266 1.5174 1.5185 1.527 1.4681 1.0823 1.4838 1.0837 1.0946 1.0887 1.0936 1.094 1.0911 1.0935 1.3337 1.0839 1.507 1.5186 1.4687 1.0929 1.3951 1.3919 1.393 1.082 1.3953 1.0837 1.397 1.3891 1.0837 1.0829 1.3939 1.3897 1.3923 1.0835 1.3948 1.0831 1.3953 1.0832 1.3932 1.084 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 50 115.9269 119.5809 117.3284 119.6907 120.5977 116.2405 113.2087 121.7056 114.1435 119.4907 114.8416 115.3627 123.3695 114.8648 122.8394 117.1393 110.5497 110.2651 112.6195 109.4566 108.4011 107.8239 108.1366 110.1569 112.9829 109.8566 107.9661 107.9954 107.7255 125.766 118.0411 116.1878 123.0671 112.705 124.2253 123.65 113.5914 122.754 111.8399 105.4189 109.0733 112.131 109.5394 108.7016 107.302 106.8248 112.0171 106.938 111.5259 111.9229 119.2582 119.869 120.8696 119.1832 120.3968 120.4159 119.2735 120.3518 120.3701 123.0909 116.3716 120.4976 120.5626 119.8452 119.5828 119.5963 118.7642 121.6376 120.7662 117.9606 121.1775 119.1114 119.5863 121.3022 119.1787 119.0962 121.7247 120.4061 119.7637 119.8281 120.3654 119.5311 120.1027 119.7589 119.8024 120.4382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 -1 -2 181.2434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5628 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 0.9107 -179.6535 83.0175 -154.8728 -38.3027 -23.4028 158.8901 -60.5424 122.9725 -140.4806 5.4794 3.1566 149.1166 5.6211 145.8387 -137.6934 2.5242 -151.9731 -30.7498 89.5709 -82.2247 38.9986 159.3193 62.1109 -176.6658 -56.3452 -82.4569 38.3799 158.6966 -151.4461 -30.6093 89.7075 62.5763 -176.5869 -56.2702 135.7613 -7.3988 -7.7626 -150.9227 126.3966 -52.7466 -162.5237 18.3332 -19.1809 161.676 -58.684 120.7443 14.3712 -166.2006 159.633 -20.9387 -0.1495 -179.3174 179.0077 -0.1602 -59.9936 179.7179 59.9599 119.2505 -1.038 -120.796 41.364 -139.2773 -76.8135 102.5451 162.4145 -18.2269 -179.9484 -0.6847 0.6996 179.9633 -178.8454 1.9316 0.5027 -178.7203 -179.0072 -1.3913 1.7292 179.3451 -1.0329 -179.9107 178.19 -0.6878 178.6448 -1.8492 0.8742 -179.6199 0.352 -179.1393 179.2327 -0.2586 -176.7101 3.1785 -0.3389 179.5497 176.4351 -3.3255 -0.0349 -179.7954 0.3715 179.8546 -179.5151 -0.032 0.3803 -179.9502 -179.8657 -0.1962 -0.0328 -179.7683 -179.5156 0.749 -0.3477 179.386 179.9846 -0.2816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00128 0.00181 0.00237 0.00247 0.00306 0.00353 0.01108 0.01508 0.01649 0.01740 0.01757 0.01762 0.01812 0.01849 0.01922 0.01969 0.02001 0.02119 0.02122 0.02251 0.02289 0.02317 0.02447 0.02502 0.02606 0.02680 0.02768 0.02860 0.02921 0.02964 0.03014 0.03178 0.03285 0.03517 0.04375 0.04446 0.04582 0.04620 0.04750 0.05847 0.06116 0.06381 0.07055 0.07252 0.07455 0.08459 0.09657 0.10215 0.10777 0.10916 0.11087 0.11272 0.11366 0.11687 0.11896 0.12004 0.12147 0.12214 0.12271 0.12418 0.12473 0.12637 0.12715 0.12972 0.13928 0.14325 0.14991 0.15623 0.15921 0.16118 0.16588 0.17641 0.18134 0.18429 0.18590 0.19008 0.19397 0.19442 0.19654 0.19945 0.20418 0.20755 0.21935 0.22171 0.23017 0.23436 0.23682 0.24347 0.25638 0.25902 0.26118 0.26749 0.28805 0.29367 0.29419 0.29770 0.30433 0.31635 0.32616 0.32958 0.33035 0.33111 0.33155 0.33490 0.33613 0.33716 0.34086 0.34344 0.34655 0.34920 0.35371 0.35472 0.35560 0.35666 0.35772 0.35823 0.35887 0.35932 0.36003 0.36052 0.36130 0.36212 0.36399 0.37274 0.39236 0.39756 0.41376 0.43243 0.43804 0.44129 0.46163 0.46462 0.46691 0.46703 0.48409 0.50809 0.50950 0.51792 0.59446 0.62486 0.86469 1.25222 2.14432 Angle between quadratic step and forces= 80.88 degrees. 1 2 0.00024253 0.00000004 0.00000002 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 3.29961 2.54933 2.55305 2.55966 2.57693 2.73461 2.27776 2.59468 2.62581 2.17716 2.87720 2.88480 2.86754 2.86950 2.88569 2.77437 2.04534 2.80391 2.04788 2.06849 2.05725 2.06664 2.06729 2.06193 2.06650 2.52030 2.04825 2.84789 2.86967 2.77547 2.06527 2.63628 2.63036 2.63240 2.04467 2.63672 2.04786 2.63990 2.62508 2.04781 2.04640 2.63416 2.62614 2.63104 2.04758 2.63587 2.04670 2.63668 2.04704 2.63277 2.04840 2.04501 2.02331 2.08708 2.04777 2.08900 2.10483 2.02878 1.97587 2.12416 1.99218 2.08551 2.00436 2.01346 2.15320 2.00477 2.14395 2.04447 1.92946 1.92449 1.96558 1.91038 1.89196 1.88188 1.88734 1.92260 1.97192 1.91736 1.88436 1.88488 1.88016 2.19503 2.06021 2.02786 2.14793 1.96707 2.16814 2.15810 1.98254 2.14246 1.95197 1.83991 1.90369 1.95706 1.91182 1.89720 1.87277 1.86444 1.95507 1.86642 1.94649 1.95342 2.08145 2.09211 2.10957 2.08014 2.10132 2.10165 2.08172 2.10053 2.10085 2.14834 2.03107 2.10308 2.10421 2.09169 2.08711 2.08735 2.07283 2.12298 2.10777 2.05880 2.11495 2.07889 2.08717 2.11712 2.08006 2.07862 2.12450 2.10148 2.09027 2.09140 2.10077 2.08621 2.09619 2.09019 2.09095 2.10204 3.16329 3.13396 0.01589 -3.13554 1.44893 -2.70304 -0.66851 -0.40846 2.77315 -1.05666 2.14627 -2.45185 0.09563 0.05509 2.60257 0.09811 2.54537 -2.40320 0.04405 -2.65243 -0.53668 1.56331 -1.43509 0.68065 2.78065 1.08404 -3.08340 -0.98341 -1.43915 0.66985 2.76978 -2.64323 -0.53423 1.56569 1.09216 -3.08202 -0.98210 2.36948 -0.12913 -0.13548 -2.63410 2.20604 -0.92060 -2.83657 0.31997 -0.33477 2.82178 -1.02423 2.10738 0.25082 -2.90075 2.78612 -0.36545 -0.00261 -3.12968 3.12427 -0.00280 -1.04709 3.13667 1.04650 2.08131 -0.01812 -2.10829 0.72194 -2.43085 -1.34065 1.78975 2.83467 -0.31812 -3.14069 -0.01195 0.01221 3.14095 -3.12144 0.03371 0.00877 -3.11926 -3.12427 -0.02428 0.03018 3.13016 -0.01803 -3.14003 3.11000 -0.01200 3.11794 -0.03228 0.01526 -3.13496 0.00614 -3.12657 3.12820 -0.00451 -3.08417 0.05547 -0.00592 3.13373 3.07937 -0.05804 -0.00061 -3.13802 0.00648 3.13905 -3.13313 -0.00056 0.00664 -3.14072 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-0.00014 -0.00002 -0.00017 -0.00005 -0.00016 -0.00016 -0.00018 -0.00018 -0.00016 -0.00016 0.00031 0.00024 0.00038 0.00031 0.00026 0.00019 -0.00001 0.00003 -0.00001 0.00004 -0.00019 -0.00017 -0.00021 -0.00023 -0.00021 -0.00025 -0.00016 -0.00020 -0.00018 -0.00023 -0.00011 -0.00015 -0.00005 -0.00005 -0.00001 -0.00001 0.00004 0.00004 -0.00000 -0.00000 -0.00003 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 3.29961 2.54937 2.55304 2.55965 2.57695 2.73456 2.27777 2.59470 2.62582 2.17716 2.87721 2.88480 2.86754 2.86950 2.88571 2.77436 2.04534 2.80390 2.04788 2.06849 2.05724 2.06664 2.06729 2.06193 2.06650 2.52030 2.04825 2.84787 2.86970 2.77547 2.06528 2.63628 2.63036 2.63241 2.04466 2.63671 2.04786 2.63989 2.62508 2.04781 2.04640 2.63416 2.62614 2.63104 2.04758 2.63587 2.04670 2.63668 2.04704 2.63277 2.04840 2.04501 2.02329 2.08706 2.04774 2.08901 2.10486 2.02876 1.97587 2.12416 1.99215 2.08548 2.00436 2.01349 2.15332 2.00474 2.14398 2.04442 1.92941 1.92449 1.96558 1.91037 1.89196 1.88188 1.88735 1.92261 1.97193 1.91735 1.88436 1.88487 1.88017 2.19503 2.06021 2.02786 2.14788 1.96712 2.16814 2.15808 1.98255 2.14248 1.95206 1.83992 1.90370 1.95699 1.91180 1.89718 1.87276 1.86443 1.95505 1.86643 1.94651 1.95345 2.08145 2.09210 2.10957 2.08013 2.10133 2.10165 2.08172 2.10054 2.10085 2.14835 2.03106 2.10309 2.10422 2.09169 2.08711 2.08734 2.07283 2.12297 2.10775 2.05881 2.11496 2.07888 2.08717 2.11713 2.08006 2.07862 2.12450 2.10148 2.09027 2.09140 2.10077 2.08622 2.09619 2.09019 2.09094 2.10204 3.16326 3.13396 0.01596 -3.13555 1.44872 -2.70327 -0.66875 -0.40821 2.77335 -1.05691 2.14600 -2.45182 0.09568 0.05509 2.60259 0.09815 2.54546 -2.40319 0.04412 -2.65276 -0.53701 1.56298 -1.43542 0.68034 2.78033 1.08373 -3.08370 -0.98371 -1.43943 0.66956 2.76949 -2.64352 -0.53453 1.56540 1.09183 -3.08236 -0.98243 2.36934 -0.12915 -0.13565 -2.63415 2.20588 -0.92076 -2.83675 0.31979 -0.33493 2.82162 -1.02392 2.10762 0.25120 -2.90044 2.78638 -0.36526 -0.00262 -3.12965 3.12427 -0.00276 -1.04728 3.13650 1.04629 2.08108 -0.01833 -2.10853 0.72178 -2.43105 -1.34083 1.78952 2.83456 -0.31827 -3.14075 -0.01200 0.01220 3.14094 -3.12140 0.03375 0.00877 -3.11926 -3.12430 -0.02426 0.03014 3.13018 -0.01801 -3.14002 3.11001 -0.01199 3.11798 -0.03225 0.01525 -3.13498 0.00614 -3.12657 3.12819 -0.00451 -3.08419 0.05546 -0.00591 3.13375 3.07940 -0.05802 -0.00061 -3.13803 0.00647 3.13904 -3.13315 -0.00058 0.00663 -3.14073 -3.13925 -0.00342 -0.00056 -3.13755 -3.13313 0.01307 -0.00607 3.13089 3.14132 -0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000972 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.008276e-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 1.7461 1.349 1.351 1.3545 1.3637 1.4471 1.2053 1.373 1.3895 1.1521 1.5225 1.5266 1.5174 1.5185 1.527 1.4681 1.0823 1.4838 1.0837 1.0946 1.0887 1.0936 1.094 1.0911 1.0935 1.3337 1.0839 1.507 1.5186 1.4687 1.0929 1.3951 1.3919 1.393 1.082 1.3953 1.0837 1.397 1.3891 1.0837 1.0829 1.3939 1.3897 1.3923 1.0835 1.3948 1.0831 1.3953 1.0832 1.3932 1.084 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 115.9269 119.5809 117.3284 119.6907 120.5977 116.2405 113.2087 121.7056 114.1435 119.4907 114.8416 115.3627 123.3695 114.8648 122.8394 117.1393 110.5497 110.2651 112.6195 109.4566 108.4011 107.8239 108.1366 110.1569 112.9829 109.8566 107.9661 107.9954 107.7255 125.766 118.0411 116.1878 123.0671 112.705 124.2253 123.65 113.5914 122.754 111.8399 105.4189 109.0733 112.131 109.5394 108.7016 107.302 106.8248 112.0171 106.938 111.5259 111.9229 119.2582 119.869 120.8696 119.1832 120.3968 120.4159 119.2735 120.3518 120.3701 123.0909 116.3716 120.4976 120.5626 119.8452 119.5828 119.5963 118.7642 121.6376 120.7662 117.9606 121.1775 119.1114 119.5863 121.3022 119.1787 119.0962 121.7247 120.4061 119.7637 119.8281 120.3654 119.5311 120.1027 119.7589 119.8024 120.4382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 -1 181.2434 -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 0.9107 -179.6535 83.0175 -154.8728 -38.3027 -23.4028 158.8901 -60.5424 122.9725 -140.4806 5.4794 3.1566 149.1166 5.6211 145.8387 -137.6934 2.5242 -151.9731 -30.7498 89.5709 -82.2247 38.9986 159.3193 62.1109 -176.6658 -56.3452 -82.4569 38.3799 158.6966 -151.4461 -30.6093 89.7075 62.5763 -176.5869 -56.2702 135.7613 -7.3988 -7.7626 -150.9227 126.3966 -52.7466 -162.5237 18.3332 -19.1809 161.676 -58.684 120.7443 14.3712 -166.2006 159.633 -20.9387 -0.1495 -179.3174 179.0077 -0.1602 -59.9936 179.7179 59.9599 119.2505 -1.038 -120.796 41.364 -139.2773 -76.8135 102.5451 162.4145 -18.2269 -179.9484 -0.6847 0.6996 179.9633 -178.8454 1.9316 0.5027 -178.7203 -179.0072 -1.3913 1.7292 179.3451 -1.0329 -179.9107 178.19 -0.6878 178.6448 -1.8492 0.8742 -179.6199 0.352 -179.1393 179.2327 -0.2586 -176.7101 3.1785 -0.3389 179.5497 176.4351 -3.3255 -0.0349 -179.7954 0.3715 179.8546 -179.5151 -0.032 0.3803 -179.9502 -179.8657 -0.1962 -0.0328 -179.7683 -179.5156 0.749 -0.3477 179.386 179.9846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3301.2680709966 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 -0.0608128021 0.000000 3.078252 0.000000 3.931973 2.174686 0.000000 3.078777 2.170817 2.173989 0.000000 5.120091 7.376824 6.792237 6.944947 0.000000 6.640449 8.232850 7.098628 7.757807 2.259654 0.000000 6.473996 8.628881 7.949098 6.972930 5.148191 6.015936 0.000000 6.740796 9.589077 9.553776 9.229399 3.324397 5.130066 6.100738 0.000000 4.376199 5.602403 5.112300 6.010774 3.108371 3.595263 7.461511 5.734928 0.000000 3.170174 4.698821 4.190918 4.715135 2.856058 3.749903 6.262962 5.617882 1.522550 0.000000 4.661547 5.980887 5.047984 5.853977 2.371301 2.380381 6.344554 5.560289 1.526568 1.527040 0.000000 4.904590 6.572051 6.433005 7.095026 3.100482 4.041666 7.918712 4.888039 1.517434 2.596556 2.644090 0.000000 5.097262 5.495780 4.917618 6.277737 4.565717 4.577253 8.745125 7.192173 1.518476 2.629493 2.585728 2.534651 0.000000 2.721815 3.416094 2.727756 3.428809 4.180284 4.820292 6.577456 6.933358 2.612112 1.468135 2.587386 3.862626 3.047890 0.000000 5.492022 7.241823 6.322383 6.859556 1.363653 1.205341 5.701424 4.592271 2.650227 2.644011 1.483764 3.118294 3.869296 3.846988 0.000000 1.746080 2.369686 2.364430 2.372796 5.035452 5.989384 6.674203 7.410637 3.715063 2.494588 3.831200 4.734271 4.120047 1.333683 4.958354 0.000000 6.304257 8.726661 8.127645 8.135958 1.447094 2.670021 4.946326 2.620648 4.483826 4.295323 3.705425 4.246285 5.909377 5.579185 2.383109 6.370956 0.000000 2.725107 1.349045 1.351014 1.354516 6.450287 7.185553 7.469744 8.882591 4.992163 3.884294 5.061304 6.114451 5.074098 2.494941 6.251835 1.507039 7.766907 0.000000 6.656810 9.049578 8.300567 8.097949 2.456647 3.211365 3.684726 3.484302 5.492191 4.970452 4.427608 5.535124 6.891340 6.013830 3.142225 6.696655 1.518562 7.961647 0.000000 6.408334 9.114138 8.847957 8.656551 2.319775 4.021250 5.469335 1.152105 5.045647 4.897273 4.645470 4.417894 6.519132 6.227113 3.546307 6.837282 1.468713 8.296485 2.478628 0.000000 5.874371 8.297628 7.628564 7.132637 2.886566 3.968199 2.431919 4.024390 5.648449 4.767574 4.579164 5.872068 7.051192 5.565239 3.623568 6.020714 2.514563 7.185210 1.395060 3.187418 0.000000 8.008890 10.298707 9.389728 9.254662 3.644421 3.716600 4.159775 4.330829 6.597899 6.190460 5.438365 6.647170 7.916576 7.204249 4.053733 7.952223 2.519690 9.158001 1.391926 3.415683 2.424106 0.000000 6.683560 8.949092 8.170843 7.501821 4.230856 4.960937 1.373048 5.195232 6.861932 5.867293 5.683952 7.211109 8.197650 6.446174 4.788148 6.790998 3.793330 7.771951 2.404537 4.446515 1.393005 2.788593 0.000000 8.613671 10.829354 9.839720 9.540447 4.783351 4.779381 3.632514 5.425218 7.668523 7.075625 6.405729 7.858228 8.961321 7.908050 5.132097 8.549841 3.798920 9.625525 2.404917 4.606509 2.790069 1.395290 2.407919 0.000000 8.037113 10.219125 9.285668 8.744111 5.024776 5.316383 2.353894 5.798904 7.788615 6.942778 6.516006 8.108417 9.091201 7.580081 5.443326 8.040815 4.300907 9.002243 2.782400 5.033463 2.422229 2.418186 1.396976 1.389130 0.000000 5.292568 7.350914 6.799188 5.653333 5.042295 6.098849 1.389517 6.307012 6.881773 5.529319 5.893165 7.449927 8.091937 5.623969 5.563670 5.528199 5.214847 6.227786 4.241052 5.701419 2.860673 5.036209 2.387398 4.773509 3.609485 0.000000 4.768988 6.412626 5.586358 4.669101 4.793170 5.544776 2.419796 6.755861 6.139701 4.744356 5.084102 6.953885 7.193130 4.616815 5.004838 4.600597 5.272506 5.187509 4.464604 6.002981 3.231084 5.314802 3.030550 5.192598 4.183412 1.393939 0.000000 5.087221 7.288026 7.126966 5.631048 5.778428 7.161486 2.381755 6.563088 7.459261 6.056958 6.694606 7.905357 8.678292 6.077454 6.477524 5.702017 5.985872 6.333962 5.168498 6.175035 3.783511 6.059897 3.452584 5.844196 4.674481 1.389692 2.424871 0.000000 3.880109 5.189525 4.528147 3.333491 5.334328 6.200000 3.680364 7.399544 6.014407 4.517410 5.194507 6.931884 6.904233 4.014918 5.489673 3.670996 6.087957 4.010924 5.538037 6.721099 4.341665 6.529350 4.353086 6.533555 5.561867 2.402067 1.392286 2.790876 0.000000 4.267823 6.235005 6.324014 4.578335 6.236895 7.678194 3.657606 7.232775 7.355805 5.879919 6.776680 7.888045 8.438058 5.630350 6.858258 4.979515 6.718823 5.407206 6.122553 6.881919 4.770376 7.150892 4.658859 7.063668 5.941087 2.401439 2.791471 1.394843 2.411947 0.000000 3.576113 5.077329 4.986829 3.267073 6.036674 7.250089 4.164665 7.624774 6.661691 5.141986 6.084772 7.415553 7.575296 4.615547 6.414536 3.908962 6.765440 4.150846 6.283851 7.132922 5.004536 7.356910 5.024991 7.362408 6.315085 2.776682 2.419018 2.418950 1.395270 1.393201 0.000000 2.778431 4.998437 4.809337 4.871596 2.474085 3.997128 5.720819 4.797728 2.199481 1.082349 2.211795 2.688446 3.512263 2.165229 2.802898 2.734830 3.822739 4.230291 4.494271 4.185624 4.190460 5.817156 5.351928 6.701536 6.512054 4.992920 4.448233 5.376580 4.296805 5.253700 4.730539 0.000000 5.230977 6.050623 4.768917 5.869538 3.274165 2.568303 6.708959 6.548236 2.212694 2.239636 1.083692 3.519384 2.680993 2.765675 2.122447 4.081056 4.480585 5.067876 5.012993 5.574033 5.147405 5.864386 6.089348 6.719463 6.822282 6.260370 5.277353 7.171646 5.357173 7.226269 6.393861 3.111490 0.000000 5.988894 7.512311 7.234872 8.063010 3.513339 3.995974 8.575351 5.154284 2.156702 3.474616 3.092584 1.094599 2.808256 4.730341 3.345172 5.713007 4.450134 7.047038 5.833346 4.670173 6.393301 6.786860 7.737777 8.071645 8.493042 8.233095 7.737390 8.781706 7.820787 8.856918 8.394154 3.672960 3.814244 0.000000 4.774290 6.895011 6.817286 7.178323 2.412159 3.873018 7.197970 3.822956 2.181395 2.728919 2.836434 1.088651 3.490214 4.127350 2.883172 4.885364 3.425295 6.356936 4.746604 3.401387 5.086932 5.908863 6.460481 7.125977 7.367406 6.811803 6.495248 7.220800 6.601286 7.319983 7.020653 2.411550 3.866961 1.770770 0.000000 4.767164 6.317162 6.506155 7.129195 4.034442 5.124132 8.614190 5.420376 2.145725 3.087392 3.520534 1.093617 2.750801 4.116868 4.160640 4.768356 5.169016 6.082668 6.449203 5.136719 6.675757 7.618479 8.010449 8.812398 8.990372 8.031575 7.551498 8.332967 7.366292 8.168288 7.688510 3.116217 4.339132 1.768325 1.767022 0.000000 4.899055 5.095837 4.917458 6.223533 5.249224 5.566459 9.337650 7.586951 2.155775 3.076978 3.465071 2.810271 1.093962 3.290470 4.753150 4.076688 6.615356 4.942025 7.640984 7.044736 7.712322 8.748490 8.879625 9.799043 9.862852 8.578532 7.713122 9.014753 7.269032 8.636271 7.769673 3.819331 3.670757 3.207058 3.791796 2.580261 0.000000 5.199940 5.140084 4.207831 5.815324 4.988149 4.721072 8.690965 7.888388 2.188649 2.821025 2.716239 3.495040 1.091127 2.791662 4.118174 3.906388 6.348935 4.621424 7.143239 7.123483 7.202419 8.119640 8.225337 9.049618 9.101254 7.991977 6.950616 8.647500 6.595621 8.360650 7.367374 3.857732 2.408046 3.794491 4.345636 3.776013 1.767396 0.000000 6.141146 6.553548 5.905299 7.346950 4.913726 4.607875 9.408558 7.428595 2.151664 3.511870 3.081705 2.756733 1.093544 4.087490 4.116057 5.204203 6.125327 6.145969 7.206669 6.752115 7.558549 8.114622 8.735219 9.231128 9.513712 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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:2.7992,-.3937,1.7457;5.4587,-.3871,.1958;4.5476,-.2234,-1.772;4.1545,-1.9636,-.5297;-1.554,1.898,.3268;-1.9177,2.7076,-1.7512;-2.7255,-3.0753,-.3034;-3.3761,1.9411,3.107;1.2127,3.258,-.0708;1.274,1.737,-.0387;.3283,2.4409,-1.0093;.6178,3.9568,1.1377;2.3379,4.0425,-.722;2.4306,1.0002,-.5629;-1.1487,2.3727,-.8856;3.1386,.0858,.1014;-2.9845,1.7951,.5199;4.3265,-.6204,-.4997;-3.5425,.5098,-.0653;-3.1893,1.8765,1.972;-2.8332,-.6798,.1017;-4.7558,.5281,-.7473;-3.346,-1.8578,-.4367;-5.2689,-.6643,-1.259;-4.5696,-1.8554,-1.1108;-1.3582,-3.1255,-.0609;-.4523,-2.5828,-.9707;-.9222,-3.7968,1.0751;.9123,-2.713,-.7274;.4475,-3.9276,1.3039;1.3662,-3.3847,.4082;.793,1.2926,.8231;.6218,2.4697,-2.0521;.1744,4.913,.8425;-.1479,3.3607,1.6313;1.4084,4.1646,1.8641;3.1698,4.1605,-.0214;2.7231,3.5655,-1.6246;1.9842,5.0399,-.9976;2.7577,1.2172,-1.5732;-3.4711,2.6528,.0488;-1.8905,-.6852,.6327;-5.2896,1.4603,-.8902;-6.212,-.6604,-1.7928;-4.9449,-2.7882,-1.5129;-.8207,-2.0708,-1.8518;-1.6555,-4.2083,1.7577;1.6257,-2.2972,-1.4286;.794,-4.4509,2.1878;2.4291,-3.4769,.5897; 0.1732995 0.1062149 0.0779483 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= 1.14D-06 NBF= 804 NBsUse= 802 1.00D-06 EigRej= 7.43D-07 NBFU= 802 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= 819 819 819 819 819 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47657122832 -1928.47657122851 -0.000000000189 -1928.47657123 2 1.921763109128e+03 -1.113004153455e+04 3.978594595997e+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 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. 15468 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= 750000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.72% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.96D-14 1.00D-09 XBig12= 3.18D+02 5.19D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.96D-14 1.00D-09 XBig12= 7.14D+01 1.41D+00. 150 vectors produced by pass 2 Test12= 7.96D-14 1.00D-09 XBig12= 2.05D+00 9.75D-02. 150 vectors produced by pass 3 Test12= 7.96D-14 1.00D-09 XBig12= 9.65D-03 6.81D-03. 150 vectors produced by pass 4 Test12= 7.96D-14 1.00D-09 XBig12= 2.79D-05 4.31D-04. 142 vectors produced by pass 5 Test12= 7.96D-14 1.00D-09 XBig12= 4.65D-08 1.30D-05. 63 vectors produced by pass 6 Test12= 7.96D-14 1.00D-09 XBig12= 6.01D-11 4.08D-07. 3 vectors produced by pass 7 Test12= 7.96D-14 1.00D-09 XBig12= 7.61D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 958 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.18 Bohr**3. 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0.62880 0.63354 0.63441 0.64163 0.64853 0.65243 0.65585 0.65722 0.66076 0.66378 0.66758 0.66977 0.67468 0.67704 0.68274 0.68581 0.69458 0.69589 0.69996 0.70482 0.70857 0.70933 0.71146 0.71570 0.71877 0.72197 0.72762 0.73366 0.73674 0.74150 0.74326 0.74866 0.75466 0.75713 0.76198 0.76402 0.76931 0.77395 0.77629 0.78000 0.78669 0.78735 0.79373 0.79661 0.80039 0.80551 0.81386 0.81812 0.82179 0.82212 0.82899 0.83067 0.83705 0.83805 0.84857 0.85598 0.86645 0.86965 0.87754 0.88237 0.88348 0.88954 0.89799 0.90336 0.90869 0.91454 0.91978 0.92286 0.92599 0.93129 0.93942 0.95109 0.95891 0.96335 0.96619 0.97831 0.98078 0.98667 0.99279 0.99518 1.00150 1.00728 1.01162 1.02665 1.03170 1.03542 1.04031 1.04256 1.04561 1.05377 1.06019 1.06245 1.06956 1.07601 1.08294 1.09150 1.09846 1.10747 1.11200 1.11721 1.11995 1.12794 1.13683 1.14436 1.15500 1.16691 1.17619 1.18536 1.19409 1.20726 1.23490 1.24203 1.25738 1.26215 1.28539 1.28723 1.29190 1.29781 1.31379 1.32189 1.33014 1.34180 1.34712 1.34976 1.35638 1.36317 1.37114 1.38065 1.38307 1.38977 1.40283 1.41133 1.41541 1.41951 1.42905 1.43587 1.44221 1.45452 1.45627 1.46152 1.46681 1.47556 1.48128 1.48556 1.49483 1.49804 1.50124 1.50647 1.51248 1.51491 1.51745 1.52422 1.53388 1.53643 1.54406 1.54643 1.55196 1.55569 1.56120 1.56350 1.57465 1.57993 1.58643 1.59147 1.60088 1.60233 1.61023 1.61327 1.62285 1.63196 1.63845 1.64713 1.65500 1.65929 1.66300 1.66773 1.67386 1.67629 1.68373 1.69116 1.69992 1.70798 1.70940 1.71796 1.71998 1.72084 1.73081 1.73489 1.74193 1.74620 1.75577 1.75876 1.77311 1.78377 1.79108 1.79857 1.80173 1.81280 1.81395 1.82121 1.82986 1.84339 1.84570 1.85416 1.86223 1.87051 1.88197 1.88882 1.89520 1.90764 1.91263 1.91611 1.92429 1.93199 1.94172 1.94872 1.95073 1.96097 1.96682 1.97245 1.98076 1.98431 1.98554 1.99312 2.00019 2.00793 2.01381 2.01538 2.02694 2.03011 2.03944 2.04256 2.05050 2.05761 2.06851 2.07580 2.08199 2.08641 2.09277 2.09438 2.09968 2.10664 2.11401 2.11962 2.12368 2.15182 2.16834 2.18192 2.19367 2.20382 2.20989 2.22625 2.24110 2.24344 2.25351 2.28387 2.29874 2.31454 2.33200 2.33672 2.34163 2.35746 2.37201 2.38294 2.39764 2.40754 2.41025 2.41838 2.43426 2.43774 2.45459 2.46491 2.47478 2.48434 2.49177 2.49852 2.49920 2.50765 2.52451 2.54024 2.54801 2.58859 2.60094 2.60199 2.60951 2.62318 2.63265 2.64198 2.64624 2.65939 2.65970 2.67606 2.68363 2.70069 2.70406 2.71170 2.71605 2.72711 2.72994 2.73851 2.74873 2.75300 2.75603 2.76565 2.76976 2.77473 2.77734 2.78512 2.79098 2.79665 2.79771 2.81182 2.81434 2.81716 2.82313 2.83787 2.84283 2.85426 2.86968 2.87171 2.87608 2.89139 2.89505 2.89609 2.90657 2.91908 2.92264 2.92994 2.93259 2.94368 2.94915 2.96094 2.97220 2.97674 2.98620 2.99977 3.01060 3.01131 3.03632 3.03908 3.06030 3.07345 3.08137 3.09836 3.10525 3.11346 3.11781 3.13823 3.15134 3.15198 3.16696 3.17555 3.17918 3.19687 3.20783 3.23659 3.24722 3.27582 3.30121 3.32497 3.34662 3.35845 3.38121 3.38718 3.39081 3.40280 3.44063 3.45231 3.51366 3.52274 3.53679 3.55642 3.56591 3.58112 3.61185 3.64455 3.65306 3.67570 3.69474 3.69825 3.70696 3.71684 3.73075 3.73471 3.74646 3.75647 3.76270 3.77131 3.78638 3.80082 3.81642 3.82495 3.87948 3.89640 3.91021 3.91686 3.96908 3.98117 3.98934 4.01245 4.02477 4.03631 4.07104 4.09661 4.09818 4.14130 4.14570 4.14887 4.15425 4.16833 4.18029 4.18517 4.22124 4.25088 4.28994 4.32468 4.52107 4.54277 4.63621 4.68349 4.83761 4.84720 4.91628 4.92955 5.11072 5.14200 5.15211 5.23820 5.40780 5.44397 5.64758 5.88103 5.89236 6.31437 6.35532 6.36367 6.38073 6.39381 6.41722 6.47389 6.72805 6.75257 9.85277 23.47603 23.60181 23.61974 23.63504 23.76308 23.77668 23.85849 23.88366 23.93814 23.94657 23.95219 23.96110 23.97031 23.97473 23.99433 24.06305 24.07326 24.08182 24.09393 24.17339 24.18589 24.19204 24.35761 26.15373 26.24656 26.72089 35.87992 49.91186 49.98171 50.01832 66.73704 66.75395 66.80712 215.86113 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 0.076930 -0.064790 -0.129506 -0.056811 0.131219 -0.146687 0.058119 -0.220055 0.452399 -0.053229 -0.343117 -0.494193 -0.401685 -0.543182 -0.447686 -0.127431 0.507863 0.403504 1.189710 -0.525091 1.010580 -0.306401 -1.601471 -0.355640 -0.270495 -0.657577 0.061667 0.094464 0.194310 -0.301293 -0.002743 0.201500 0.175083 0.153727 0.164464 0.155119 0.160654 0.127629 0.161717 0.160395 0.194782 0.171822 0.114372 0.135875 0.135090 0.130772 0.131453 0.120958 0.132113 0.140790 -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 0.076930 -0.064790 -0.129506 -0.056811 0.131219 -0.146687 0.058119 -0.220055 0.452399 0.148271 -0.168035 -0.020882 0.048315 -0.382786 -0.447686 -0.127431 0.702646 0.403504 1.189710 -0.525091 1.182403 -0.192029 -1.601471 -0.219765 -0.135405 -0.657577 0.192439 0.225917 0.315268 -0.169180 0.138047 -0.00000 2.33744977e-01 7.05038911e-01 -8.83349444e-01 3.32184746e+02 -1.82371447e+01 2.92956454e+02 1.87689124e+01 -1.43270207e+01 2.48393093e+02 -1.6835 -0.0011 -0.0008 -0.0007 1.0929 1.8530 13.4634 17.0660 21.6132 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 13.4253 17.0630 21.6113 29.2676 40.4733 45.8181 48.4231 56.3864 57.8155 70.0397 78.7734 85.0679 98.1358 118.7505 153.5533 175.9294 184.6191 194.9524 202.1199 216.1482 221.2476 223.0496 252.1072 260.3895 282.6037 309.9342 314.1057 336.1022 362.7117 370.9138 384.8284 400.7073 411.3789 417.9934 423.9335 435.5186 471.6482 484.9579 488.3222 490.5687 538.3250 552.0834 568.5534 581.0241 599.3686 622.1117 628.9866 638.4565 653.0533 655.6261 659.9770 706.2301 709.2606 710.0205 737.4274 755.8586 770.6121 795.6908 800.7962 833.9823 842.3708 854.2646 893.4704 902.5152 908.5955 918.8636 928.1728 945.4003 964.1219 974.6050 981.3803 984.0349 990.5762 998.3349 1007.9727 1009.6363 1015.1271 1018.3867 1021.9267 1039.0557 1043.6364 1080.2928 1098.6822 1107.8810 1110.7551 1114.0546 1127.1954 1141.8445 1167.7015 1176.0188 1188.1720 1192.5546 1195.5562 1227.4930 1240.6458 1262.2505 1270.5677 1276.5670 1289.0662 1309.3166 1321.4910 1326.4687 1331.4055 1346.8420 1354.0910 1366.5760 1378.8918 1419.1727 1433.6164 1453.5114 1477.3051 1485.9403 1488.4271 1493.9906 1512.6605 1515.3739 1516.7627 1521.5337 1628.4007 1630.1200 1638.7042 1645.4575 1701.3427 1786.5310 2358.9448 3025.1211 3028.9713 3069.2855 3081.0853 3087.4059 3106.7106 3137.4740 3165.0404 3171.9586 3172.0007 3177.7343 3177.7888 3185.9559 3186.7683 3191.5867 3195.2070 3199.4324 3201.0808 3207.3456 7.3187 6.0986 6.2387 5.9381 9.8566 5.2051 8.0384 11.9314 6.7823 7.5198 6.6700 8.4371 7.3232 4.3748 3.5120 3.1983 5.9483 4.8250 3.3668 2.8998 4.9285 1.7965 1.7392 6.5414 4.2415 4.3409 7.1645 5.4030 3.8418 14.8693 4.6235 3.1518 4.0557 5.3708 2.9847 4.8490 3.8462 9.5438 4.4694 3.6547 4.7744 7.9878 6.0823 7.3627 5.2830 8.5191 6.0022 5.4241 6.5154 4.6881 7.0415 2.2277 2.0120 4.7299 7.1204 3.3935 5.3130 1.9197 1.8020 4.9091 1.2610 4.9583 2.0130 2.5088 1.6155 1.5327 1.5090 4.7579 3.3419 4.7964 1.4520 1.3594 1.3220 2.0078 1.4478 1.5394 5.0653 5.0369 2.2363 3.1291 2.0409 1.4821 1.5178 2.3282 1.6846 3.4471 3.7163 2.2034 1.7738 4.1200 1.2112 1.1755 1.1875 3.0956 2.7274 2.4547 2.4989 6.2934 2.7988 1.8614 2.2921 1.3824 1.5850 2.0083 1.9121 1.8727 1.4472 1.2776 1.2840 1.9764 2.6015 2.3258 1.0446 1.0493 1.0614 1.1102 2.3283 2.3953 5.7370 5.9391 6.1729 5.9023 7.3891 11.8959 12.6682 1.0384 1.0379 1.0834 1.1012 1.1017 1.1008 1.0975 1.0892 1.0874 1.0874 1.0882 1.0888 1.0925 1.0864 1.0928 1.0939 1.0958 1.0908 1.0966 0.0008 0.0010 0.0017 0.0030 0.0095 0.0064 0.0111 0.0224 0.0134 0.0217 0.0244 0.0360 0.0416 0.0363 0.0488 0.0583 0.1195 0.1080 0.0810 0.0798 0.1421 0.0527 0.0651 0.2613 0.1996 0.2457 0.4165 0.3596 0.2978 1.2053 0.4034 0.2982 0.4044 0.5529 0.3160 0.5419 0.5041 1.3225 0.6279 0.5182 0.8152 1.4344 1.1584 1.4644 1.1182 1.9426 1.3991 1.3027 1.6372 1.1873 1.8071 0.6546 0.5963 1.4049 2.2814 1.1423 1.8589 0.7161 0.6809 2.0117 0.5272 2.1319 0.9468 1.2040 0.7858 0.7625 0.7659 2.5055 1.8302 2.6843 0.8239 0.7756 0.7643 1.1790 0.8667 0.9246 3.0754 3.0778 1.3760 1.9904 1.3097 1.0191 1.0795 1.6837 1.2246 2.5207 2.7820 1.6926 1.4250 3.3572 1.0075 0.9850 1.0000 2.7481 2.4734 2.3043 2.3768 6.0426 2.7402 1.8801 2.3583 1.4331 1.6554 2.1464 2.0657 2.0606 1.6212 1.5161 1.5548 2.4602 3.3452 3.0256 1.3636 1.3799 1.4309 1.5021 3.1559 3.2672 8.9631 9.2985 9.7665 9.4155 12.6016 22.3702 41.5338 5.5989 5.6106 6.0131 6.1590 6.1870 6.2596 6.3650 6.4285 6.4458 6.4461 6.4745 6.4783 6.5333 6.5005 6.5587 6.5803 6.6089 6.5856 6.6465 0.1098 0.3013 0.8886 0.3864 0.6496 0.8075 0.8586 0.1075 1.0376 1.8041 0.3366 3.0981 3.0417 0.3377 2.3372 0.1186 1.6163 0.0607 0.4362 0.5017 1.6346 0.7270 0.9081 1.4910 3.7594 2.0818 4.7229 1.3221 1.0354 0.0194 1.8611 0.6542 2.3869 5.6512 0.3263 2.6596 14.2804 0.2712 8.5485 17.3558 8.2365 2.5306 11.8373 0.6430 0.6514 2.2201 2.2093 8.3312 6.1224 0.5035 1.6342 31.1548 27.5192 11.5981 21.6109 0.9837 15.5296 63.1492 29.8234 23.9687 0.8452 10.7977 10.6045 44.3262 4.8505 29.1003 3.0664 66.3170 23.9374 22.0248 13.8492 0.2898 0.3275 23.5513 17.5107 24.1944 3.2921 1.4090 5.5042 132.9716 8.7980 70.0945 17.9986 89.6177 10.6007 183.1108 307.8323 24.7137 16.2234 119.0656 23.9051 4.4911 5.9062 80.2362 170.9346 132.0867 393.0950 136.7768 136.9869 21.2690 4.9375 17.5766 19.7706 1.0586 16.5247 36.0056 4.9841 9.5749 9.9211 9.6035 37.2323 14.3080 1.9309 7.5315 6.0468 3.7479 153.6845 12.9070 119.8172 7.2737 19.6584 15.9709 44.6527 310.1312 2.0441 12.6030 42.3444 5.9673 7.2721 25.1179 20.7711 6.1570 1.8775 7.7071 3.2568 3.6875 0.5613 8.6177 0.9388 5.1062 6.4680 4.9082 0.4485 4.0619 -0.14 -0.11 -0.05 -0.05 -0.07 0.13 0.10 0.13 0.08 -0.04 0.03 -0.10 0.01 0.03 -0.03 0.03 -0.01 -0.05 -0.01 -0.01 0.21 -0.00 0.13 -0.05 -0.00 0.06 -0.02 0.02 0.06 0.00 0.02 0.04 -0.02 -0.03 0.06 -0.03 -0.01 0.07 -0.01 0.03 0.07 0.03 0.02 0.01 -0.04 -0.03 0.00 0.01 0.01 0.03 -0.04 -0.00 0.03 0.03 0.02 0.01 0.01 0.00 0.09 -0.04 0.00 0.01 0.08 0.04 -0.01 -0.03 0.01 -0.01 0.12 0.04 -0.03 0.01 0.03 -0.03 0.09 0.01 -0.03 0.08 -0.05 0.06 0.07 0.09 -0.17 -0.03 -0.04 0.01 -0.04 0.10 -0.22 -0.15 0.04 -0.13 -0.16 0.01 0.06 -0.00 0.03 0.03 -0.02 -0.04 0.05 -0.05 -0.02 0.06 -0.03 -0.04 0.09 -0.03 -0.02 0.09 -0.01 0.01 0.07 -0.01 -0.02 0.06 -0.02 0.10 0.13 0.06 0.01 0.02 -0.07 -0.01 0.03 0.11 0.05 -0.01 -0.09 0.06 -0.04 -0.02 0.03 -0.04 0.12 -0.11 0.16 0.16 0.13 -0.24 -0.02 -0.09 0.08 -0.05 0.16 -0.32 -0.24 0.05 -0.16 -0.25 0.07 -0.00 -0.04 0.01 0.01 -0.15 -0.07 -0.02 -0.11 -0.01 -0.01 -0.08 -0.04 0.03 -0.02 0.03 0.10 -0.00 -0.00 -0.01 0.15 -0.14 0.07 -0.08 0.01 -0.03 0.13 -0.03 -0.04 0.01 0.01 0.06 0.05 0.00 -0.11 0.17 0.04 -0.01 0.21 -0.03 -0.02 -0.03 0.00 0.07 0.01 0.00 -0.01 -0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.10 -0.00 0.00 -0.06 -0.10 0.05 -0.08 -0.02 0.01 0.03 0.05 -0.02 -0.16 0.01 -0.01 0.04 0.08 -0.03 -0.15 0.06 -0.03 -0.05 0.00 -0.00 0.12 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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 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:2.6936,-.5148,-1.8847;5.3801,-.8903,-.4297;4.5744,-.5876,1.5675;4.4828,1.014,.1003;-1.9515,-1.5971,-.0225;-2.3522,-2.0229,2.1602;-2.01,3.5505,-.0785;-3.905,-1.6159,-2.7123;.4857,-3.4588,.4838;.8638,-2.0056,.2318;-.149,-2.3513,1.3211;-.3142,-4.1674,-.5935;1.4576,-4.3742,1.2072;2.1788,-1.4737,.6101;-1.5833,-1.9817,1.2329;3.0224,-.8319,-.1994;-3.3371,-1.2133,-.1858;4.3661,-.3262,.2585;-3.5761,.2289,.2252;-3.6411,-1.442,-1.6044;-2.6436,1.2031,-.1321;-4.7229,.5656,.9385;-2.8638,2.5254,.2467;-4.942,1.8983,1.2887;-4.0178,2.8787,.9501;-.6798,3.2701,-.3663;.1444,2.6706,.5847;-.1811,3.6726,-1.5994;1.4888,2.468,.2847;1.1692,3.4715,-1.8853;2.005,2.8672,-.9486;.4363,-1.587,-.6702;.1938,-2.3032,2.348;-.9305,-4.9564,-.151;-.9654,-3.4911,-1.1446;.37,-4.6369,-1.3058;2.2025,-4.7625,.5064;1.9879,-3.8756,2.02;.919,-5.2251,1.6336;2.5129,-1.6192,1.6309;-3.9643,-1.8741,.418;-1.7544,.9328,-.6861;-5.4315,-.201,1.2296;-5.831,2.1706,1.8453;-4.1636,3.9159,1.2251;-.27,2.3734,1.5407;-.8509,4.138,-2.3119;2.1394,2.0053,1.0168;1.5645,3.784,-2.845;3.0506,2.7016,-1.173; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyhalothrin CONF14 gas 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 3301.2680709966 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 -0.0608128021 0.000000 3.078252 0.000000 3.931973 2.174686 0.000000 3.078777 2.170817 2.173989 0.000000 5.120091 7.376824 6.792237 6.944947 0.000000 6.640449 8.232850 7.098628 7.757807 2.259654 0.000000 6.473996 8.628881 7.949098 6.972930 5.148191 6.015936 0.000000 6.740796 9.589077 9.553776 9.229399 3.324397 5.130066 6.100738 0.000000 4.376199 5.602403 5.112300 6.010774 3.108371 3.595263 7.461511 5.734928 0.000000 3.170174 4.698821 4.190918 4.715135 2.856058 3.749903 6.262962 5.617882 1.522550 0.000000 4.661547 5.980887 5.047984 5.853977 2.371301 2.380381 6.344554 5.560289 1.526568 1.527040 0.000000 4.904590 6.572051 6.433005 7.095026 3.100482 4.041666 7.918712 4.888039 1.517434 2.596556 2.644090 0.000000 5.097262 5.495780 4.917618 6.277737 4.565717 4.577253 8.745125 7.192173 1.518476 2.629493 2.585728 2.534651 0.000000 2.721815 3.416094 2.727756 3.428809 4.180284 4.820292 6.577456 6.933358 2.612112 1.468135 2.587386 3.862626 3.047890 0.000000 5.492022 7.241823 6.322383 6.859556 1.363653 1.205341 5.701424 4.592271 2.650227 2.644011 1.483764 3.118294 3.869296 3.846988 0.000000 1.746080 2.369686 2.364430 2.372796 5.035452 5.989384 6.674203 7.410637 3.715063 2.494588 3.831200 4.734271 4.120047 1.333683 4.958354 0.000000 6.304257 8.726661 8.127645 8.135958 1.447094 2.670021 4.946326 2.620648 4.483826 4.295323 3.705425 4.246285 5.909377 5.579185 2.383109 6.370956 0.000000 2.725107 1.349045 1.351014 1.354516 6.450287 7.185553 7.469744 8.882591 4.992163 3.884294 5.061304 6.114451 5.074098 2.494941 6.251835 1.507039 7.766907 0.000000 6.656810 9.049578 8.300567 8.097949 2.456647 3.211365 3.684726 3.484302 5.492191 4.970452 4.427608 5.535124 6.891340 6.013830 3.142225 6.696655 1.518562 7.961647 0.000000 6.408334 9.114138 8.847957 8.656551 2.319775 4.021250 5.469335 1.152105 5.045647 4.897273 4.645470 4.417894 6.519132 6.227113 3.546307 6.837282 1.468713 8.296485 2.478628 0.000000 5.874371 8.297628 7.628564 7.132637 2.886566 3.968199 2.431919 4.024390 5.648449 4.767574 4.579164 5.872068 7.051192 5.565239 3.623568 6.020714 2.514563 7.185210 1.395060 3.187418 0.000000 8.008890 10.298707 9.389728 9.254662 3.644421 3.716600 4.159775 4.330829 6.597899 6.190460 5.438365 6.647170 7.916576 7.204249 4.053733 7.952223 2.519690 9.158001 1.391926 3.415683 2.424106 0.000000 6.683560 8.949092 8.170843 7.501821 4.230856 4.960937 1.373048 5.195232 6.861932 5.867293 5.683952 7.211109 8.197650 6.446174 4.788148 6.790998 3.793330 7.771951 2.404537 4.446515 1.393005 2.788593 0.000000 8.613671 10.829354 9.839720 9.540447 4.783351 4.779381 3.632514 5.425218 7.668523 7.075625 6.405729 7.858228 8.961321 7.908050 5.132097 8.549841 3.798920 9.625525 2.404917 4.606509 2.790069 1.395290 2.407919 0.000000 8.037113 10.219125 9.285668 8.744111 5.024776 5.316383 2.353894 5.798904 7.788615 6.942778 6.516006 8.108417 9.091201 7.580081 5.443326 8.040815 4.300907 9.002243 2.782400 5.033463 2.422229 2.418186 1.396976 1.389130 0.000000 5.292568 7.350914 6.799188 5.653333 5.042295 6.098849 1.389517 6.307012 6.881773 5.529319 5.893165 7.449927 8.091937 5.623969 5.563670 5.528199 5.214847 6.227786 4.241052 5.701419 2.860673 5.036209 2.387398 4.773509 3.609485 0.000000 4.768988 6.412626 5.586358 4.669101 4.793170 5.544776 2.419796 6.755861 6.139701 4.744356 5.084102 6.953885 7.193130 4.616815 5.004838 4.600597 5.272506 5.187509 4.464604 6.002981 3.231084 5.314802 3.030550 5.192598 4.183412 1.393939 0.000000 5.087221 7.288026 7.126966 5.631048 5.778428 7.161486 2.381755 6.563088 7.459261 6.056958 6.694606 7.905357 8.678292 6.077454 6.477524 5.702017 5.985872 6.333962 5.168498 6.175035 3.783511 6.059897 3.452584 5.844196 4.674481 1.389692 2.424871 0.000000 3.880109 5.189525 4.528147 3.333491 5.334328 6.200000 3.680364 7.399544 6.014407 4.517410 5.194507 6.931884 6.904233 4.014918 5.489673 3.670996 6.087957 4.010924 5.538037 6.721099 4.341665 6.529350 4.353086 6.533555 5.561867 2.402067 1.392286 2.790876 0.000000 4.267823 6.235005 6.324014 4.578335 6.236895 7.678194 3.657606 7.232775 7.355805 5.879919 6.776680 7.888045 8.438058 5.630350 6.858258 4.979515 6.718823 5.407206 6.122553 6.881919 4.770376 7.150892 4.658859 7.063668 5.941087 2.401439 2.791471 1.394843 2.411947 0.000000 3.576113 5.077329 4.986829 3.267073 6.036674 7.250089 4.164665 7.624774 6.661691 5.141986 6.084772 7.415553 7.575296 4.615547 6.414536 3.908962 6.765440 4.150846 6.283851 7.132922 5.004536 7.356910 5.024991 7.362408 6.315085 2.776682 2.419018 2.418950 1.395270 1.393201 0.000000 2.778431 4.998437 4.809337 4.871596 2.474085 3.997128 5.720819 4.797728 2.199481 1.082349 2.211795 2.688446 3.512263 2.165229 2.802898 2.734830 3.822739 4.230291 4.494271 4.185624 4.190460 5.817156 5.351928 6.701536 6.512054 4.992920 4.448233 5.376580 4.296805 5.253700 4.730539 0.000000 5.230977 6.050623 4.768917 5.869538 3.274165 2.568303 6.708959 6.548236 2.212694 2.239636 1.083692 3.519384 2.680993 2.765675 2.122447 4.081056 4.480585 5.067876 5.012993 5.574033 5.147405 5.864386 6.089348 6.719463 6.822282 6.260370 5.277353 7.171646 5.357173 7.226269 6.393861 3.111490 0.000000 5.988894 7.512311 7.234872 8.063010 3.513339 3.995974 8.575351 5.154284 2.156702 3.474616 3.092584 1.094599 2.808256 4.730341 3.345172 5.713007 4.450134 7.047038 5.833346 4.670173 6.393301 6.786860 7.737777 8.071645 8.493042 8.233095 7.737390 8.781706 7.820787 8.856918 8.394154 3.672960 3.814244 0.000000 4.774290 6.895011 6.817286 7.178323 2.412159 3.873018 7.197970 3.822956 2.181395 2.728919 2.836434 1.088651 3.490214 4.127350 2.883172 4.885364 3.425295 6.356936 4.746604 3.401387 5.086932 5.908863 6.460481 7.125977 7.367406 6.811803 6.495248 7.220800 6.601286 7.319983 7.020653 2.411550 3.866961 1.770770 0.000000 4.767164 6.317162 6.506155 7.129195 4.034442 5.124132 8.614190 5.420376 2.145725 3.087392 3.520534 1.093617 2.750801 4.116868 4.160640 4.768356 5.169016 6.082668 6.449203 5.136719 6.675757 7.618479 8.010449 8.812398 8.990372 8.031575 7.551498 8.332967 7.366292 8.168288 7.688510 3.116217 4.339132 1.768325 1.767022 0.000000 4.899055 5.095837 4.917458 6.223533 5.249224 5.566459 9.337650 7.586951 2.155775 3.076978 3.465071 2.810271 1.093962 3.290470 4.753150 4.076688 6.615356 4.942025 7.640984 7.044736 7.712322 8.748490 8.879625 9.799043 9.862852 8.578532 7.713122 9.014753 7.269032 8.636271 7.769673 3.819331 3.670757 3.207058 3.791796 2.580261 0.000000 5.199940 5.140084 4.207831 5.815324 4.988149 4.721072 8.690965 7.888388 2.188649 2.821025 2.716239 3.495040 1.091127 2.791662 4.118174 3.906388 6.348935 4.621424 7.143239 7.123483 7.202419 8.119640 8.225337 9.049618 9.101254 7.991977 6.950616 8.647500 6.595621 8.360650 7.367374 3.857732 2.408046 3.794491 4.345636 3.776013 1.767396 0.000000 6.141146 6.553548 5.905299 7.346950 4.913726 4.607875 9.408558 7.428595 2.151664 3.511870 3.081705 2.756733 1.093544 4.087490 4.116057 5.204203 6.125327 6.145969 7.206669 6.752115 7.558549 8.114622 8.735219 9.231128 9.513712 8.872661 8.002645 9.530534 7.831269 9.384830 8.563436 4.333151 3.094190 2.584101 3.778393 3.047501 1.769678 1.764356 0.000000 3.689393 3.605314 2.306122 3.627257 4.760738 4.910471 7.078433 7.749356 2.968046 2.196903 2.778047 4.408370 2.980476 1.083888 4.131364 2.056556 6.139053 2.643864 6.516680 6.954880 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4.457630 6.795806 6.624410 5.704160 6.726275 8.054538 7.740867 4.240274 8.596987 2.722934 9.846442 2.153192 3.574466 3.405581 1.083680 3.872036 2.156416 3.400078 6.096974 6.304933 7.111520 7.477085 8.170575 8.334264 6.321505 6.108551 6.691699 6.033855 7.730688 8.922323 8.317133 8.107689 8.079972 2.368726 4.298420 0.000000 9.684672 11.842054 10.768425 10.524120 5.721445 5.457707 4.495020 6.230423 8.569969 8.053828 7.280652 8.749429 9.816550 8.886203 5.971561 9.569676 4.668527 10.617624 3.388133 5.454021 3.873710 2.150830 3.389124 1.083654 2.142499 5.712670 6.127375 6.785505 7.490244 8.038200 8.348345 7.728277 7.521032 8.876562 8.041616 9.732639 10.695637 9.885426 10.015199 9.166764 4.677739 4.955699 2.482501 0.000000 8.736280 10.812941 9.836257 9.189411 6.069845 6.278926 2.543767 6.794898 8.749349 7.831025 7.443394 9.135878 10.016139 8.345796 6.437327 8.729780 5.383510 9.575249 3.865050 6.081617 3.392842 3.408756 2.140132 2.163451 1.082908 3.884051 4.529829 4.888425 5.910144 6.189544 6.623920 7.418395 7.676242 9.542711 8.408729 10.005489 10.786884 9.958872 10.466975 8.682007 5.849367 4.284353 4.307680 2.492231 0.000000 5.371997 6.816038 5.677809 5.148969 4.586475 4.903790 2.652329 6.871359 5.975168 4.708985 4.731382 6.880326 6.973239 4.654398 4.559152 4.913486 5.025177 5.515974 4.154421 5.984427 3.130717 4.843479 2.902593 4.702792 3.827540 2.146754 1.083531 3.399383 2.163347 3.874846 3.408291 4.590373 4.768389 7.551401 6.487416 7.593248 7.622583 6.661662 7.691548 4.867634 5.740136 3.039264 5.776237 5.573029 4.199821 0.000000 5.864756 8.225143 8.174125 6.635267 6.272503 7.759571 2.583937 6.526517 8.204520 6.866943 7.470167 8.498292 9.495858 7.014936 7.110044 6.645741 6.272035 7.331702 5.398530 6.278763 4.071731 6.190303 3.632930 5.892123 4.717654 2.137311 3.396219 1.083067 3.873669 2.169654 3.410298 6.093281 8.018480 9.347951 7.718740 8.916463 9.822678 9.541617 10.313484 7.746415 7.300041 3.705811 7.235354 6.778957 4.851105 4.277149 0.000000 3.882860 4.580278 3.599447 2.704458 5.549035 6.140692 4.561200 7.972007 5.733607 4.281388 4.930405 6.834805 6.418612 3.502881 5.458935 3.210700 6.465078 3.311972 6.037212 7.222754 4.983933 7.012122 5.088690 7.087353 6.219184 3.385336 2.146923 3.874111 1.083245 3.393043 2.150292 4.318582 4.911229 7.697523 6.672386 7.255610 6.787230 5.967720 7.358511 3.695056 7.256862 4.383018 7.888629 8.015037 6.589444 2.493027 4.956889 0.000000 4.547184 6.499366 6.902234 4.986387 7.020263 8.608860 4.526017 7.687081 8.043753 6.593688 7.611457 8.474826 9.109741 6.321257 7.731753 5.516455 7.487982 5.862950 6.963421 7.479866 5.632795 8.012752 5.545395 7.935787 6.810638 3.383057 3.875434 2.147336 3.395900 1.083966 2.151944 5.903354 8.117880 9.480304 7.887827 8.643364 9.202196 9.083856 10.081545 7.080081 8.557296 4.879006 9.023588 8.904770 7.028044 4.958782 2.498742 4.290418 0.000000 3.313550 4.345200 4.544378 2.553496 6.695049 7.913454 5.246781 8.330145 6.875635 5.377154 6.480011 7.670810 7.633511 4.623077 7.013886 3.665344 7.556788 3.598216 7.209880 7.882623 5.979396 8.333649 6.084955 8.401621 7.382588 3.858826 3.396591 3.401296 2.149131 2.153999 1.082171 5.047722 6.753336 8.691310 7.380984 7.813965 7.697552 7.388133 8.674881 5.178865 8.525095 5.143335 9.281384 9.395543 7.698720 4.301038 4.310771 2.471956 2.485112 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:2.7992,-.3937,1.7457;5.4587,-.3871,.1958;4.5476,-.2234,-1.772;4.1545,-1.9636,-.5297;-1.554,1.898,.3268;-1.9177,2.7076,-1.7512;-2.7255,-3.0753,-.3034;-3.3761,1.9411,3.107;1.2127,3.258,-.0708;1.274,1.737,-.0387;.3283,2.4409,-1.0093;.6178,3.9568,1.1377;2.3379,4.0425,-.722;2.4306,1.0002,-.5629;-1.1487,2.3727,-.8856;3.1386,.0858,.1014;-2.9845,1.7951,.5199;4.3265,-.6204,-.4997;-3.5425,.5098,-.0653;-3.1893,1.8765,1.972;-2.8332,-.6798,.1017;-4.7558,.5281,-.7473;-3.346,-1.8578,-.4367;-5.2689,-.6643,-1.259;-4.5696,-1.8554,-1.1108;-1.3582,-3.1255,-.0609;-.4523,-2.5828,-.9707;-.9222,-3.7968,1.0751;.9123,-2.713,-.7274;.4475,-3.9276,1.3039;1.3662,-3.3847,.4082;.793,1.2926,.8231;.6218,2.4697,-2.0521;.1744,4.913,.8425;-.1479,3.3607,1.6313;1.4084,4.1646,1.8641;3.1698,4.1605,-.0214;2.7231,3.5655,-1.6246;1.9842,5.0399,-.9976;2.7577,1.2172,-1.5732;-3.4711,2.6528,.0488;-1.8905,-.6852,.6327;-5.2896,1.4603,-.8902;-6.212,-.6604,-1.7928;-4.9449,-2.7882,-1.5129;-.8207,-2.0708,-1.8518;-1.6555,-4.2083,1.7577;1.6257,-2.2972,-1.4286;.794,-4.4509,2.1878;2.4291,-3.4769,.5897; 0.1732995 0.1062149 0.0779483 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= 1.14D-06 NBF= 804 NBsUse= 802 1.00D-06 EigRej= 7.43D-07 NBFU= 802 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= 819 819 819 819 819 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47657122882 -1928.47657122850 0.000000000318 -1928.47657123 2 1.921763109068e+03 -1.113004153552e+04 3.978594597030e+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. PT1842.900S 2024-10-10T20:18:51.000 -101.58173 -24.73714 -24.73101 -24.72995 -19.20341 -19.17686 -19.14080 -14.33423 -10.45639 -10.33423 -10.30317 -10.27336 -10.25828 -10.24742 -10.23500 -10.23112 -10.22911 -10.22451 -10.22366 -10.21592 -10.19758 -10.19574 -10.19433 -10.19222 -10.19140 -10.18940 -10.18881 -10.18867 -10.18689 -10.18450 -10.18246 -9.49642 -7.26127 -7.25101 -7.25077 -1.34014 -1.25365 -1.24868 -1.14365 -1.09727 -1.05675 -0.93341 -0.92829 -0.90930 -0.88925 -0.86998 -0.82593 -0.81025 -0.78100 -0.77243 -0.76524 -0.76289 -0.74845 -0.73894 -0.72073 -0.68984 -0.66103 -0.64985 -0.63774 -0.62753 -0.62089 -0.61786 -0.60988 -0.60240 -0.58333 -0.57452 -0.57006 -0.55719 -0.52946 -0.51829 -0.51704 -0.50722 -0.50182 -0.49889 -0.49601 -0.49124 -0.48839 -0.48562 -0.47156 -0.46924 -0.46290 -0.45974 -0.45563 -0.45338 -0.45209 -0.44085 -0.43676 -0.43490 -0.43405 -0.42500 -0.42317 -0.41667 -0.41106 -0.40950 -0.40535 -0.39801 -0.39433 -0.38790 -0.38276 -0.37886 -0.37632 -0.37284 -0.36569 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0.25295 0.25411 0.25809 0.25955 0.26129 0.26222 0.26468 0.26670 0.27209 0.27440 0.27681 0.27846 0.28261 0.28469 0.28501 0.28746 0.28886 0.29163 0.29742 0.29881 0.30047 0.30608 0.30826 0.30964 0.31088 0.31408 0.31819 0.32149 0.32720 0.32771 0.33379 0.33636 0.33719 0.34027 0.34235 0.34623 0.34888 0.35344 0.35544 0.35676 0.35944 0.36297 0.36493 0.36768 0.37273 0.37816 0.38194 0.38481 0.38698 0.39201 0.39448 0.39700 0.39973 0.40328 0.40366 0.40936 0.41451 0.41741 0.42107 0.42661 0.43274 0.43713 0.44677 0.45320 0.46228 0.46456 0.47278 0.47540 0.48071 0.48449 0.49320 0.49439 0.49849 0.50503 0.51005 0.51719 0.52137 0.52487 0.52874 0.53673 0.53922 0.54318 0.55140 0.55350 0.55791 0.56433 0.56888 0.57168 0.57431 0.57506 0.58442 0.58900 0.59065 0.59803 0.60170 0.60408 0.61366 0.61527 0.62032 0.62582 0.62880 0.63354 0.63441 0.64163 0.64853 0.65243 0.65585 0.65722 0.66076 0.66378 0.66758 0.66977 0.67468 0.67704 0.68274 0.68581 0.69458 0.69589 0.69996 0.70482 0.70857 0.70933 0.71146 0.71570 0.71877 0.72197 0.72762 0.73366 0.73674 0.74150 0.74326 0.74866 0.75466 0.75713 0.76198 0.76402 0.76931 0.77395 0.77629 0.78000 0.78669 0.78735 0.79373 0.79661 0.80039 0.80551 0.81386 0.81812 0.82179 0.82212 0.82899 0.83067 0.83705 0.83805 0.84857 0.85598 0.86645 0.86965 0.87754 0.88237 0.88348 0.88954 0.89799 0.90336 0.90869 0.91454 0.91978 0.92286 0.92599 0.93129 0.93942 0.95109 0.95891 0.96335 0.96619 0.97831 0.98078 0.98667 0.99279 0.99518 1.00150 1.00728 1.01162 1.02665 1.03170 1.03542 1.04031 1.04256 1.04561 1.05377 1.06019 1.06245 1.06956 1.07601 1.08294 1.09150 1.09846 1.10747 1.11200 1.11721 1.11995 1.12794 1.13683 1.14436 1.15500 1.16691 1.17619 1.18536 1.19409 1.20726 1.23490 1.24203 1.25738 1.26215 1.28539 1.28723 1.29190 1.29781 1.31379 1.32189 1.33014 1.34180 1.34712 1.34976 1.35638 1.36317 1.37114 1.38065 1.38307 1.38977 1.40283 1.41133 1.41541 1.41951 1.42905 1.43587 1.44221 1.45452 1.45627 1.46152 1.46681 1.47556 1.48128 1.48556 1.49483 1.49804 1.50124 1.50647 1.51248 1.51491 1.51745 1.52422 1.53388 1.53643 1.54406 1.54643 1.55196 1.55569 1.56120 1.56350 1.57465 1.57993 1.58643 1.59147 1.60088 1.60233 1.61023 1.61327 1.62285 1.63196 1.63845 1.64713 1.65500 1.65929 1.66300 1.66773 1.67386 1.67629 1.68373 1.69116 1.69992 1.70798 1.70940 1.71796 1.71998 1.72084 1.73081 1.73489 1.74193 1.74620 1.75577 1.75876 1.77311 1.78377 1.79108 1.79857 1.80173 1.81280 1.81395 1.82121 1.82986 1.84339 1.84570 1.85416 1.86223 1.87051 1.88197 1.88882 1.89520 1.90764 1.91263 1.91611 1.92429 1.93199 1.94172 1.94872 1.95073 1.96097 1.96682 1.97245 1.98076 1.98431 1.98554 1.99312 2.00019 2.00793 2.01381 2.01538 2.02694 2.03011 2.03944 2.04256 2.05050 2.05761 2.06851 2.07580 2.08199 2.08641 2.09277 2.09438 2.09968 2.10664 2.11401 2.11962 2.12368 2.15182 2.16834 2.18192 2.19367 2.20382 2.20989 2.22625 2.24110 2.24344 2.25351 2.28387 2.29874 2.31454 2.33200 2.33672 2.34163 2.35746 2.37201 2.38294 2.39764 2.40754 2.41025 2.41838 2.43426 2.43774 2.45459 2.46491 2.47478 2.48434 2.49177 2.49852 2.49920 2.50765 2.52451 2.54024 2.54801 2.58859 2.60094 2.60199 2.60951 2.62318 2.63265 2.64198 2.64624 2.65939 2.65970 2.67606 2.68363 2.70069 2.70406 2.71170 2.71605 2.72711 2.72994 2.73851 2.74873 2.75300 2.75603 2.76565 2.76976 2.77473 2.77734 2.78512 2.79098 2.79665 2.79771 2.81182 2.81434 2.81716 2.82313 2.83787 2.84283 2.85426 2.86968 2.87171 2.87608 2.89139 2.89505 2.89609 2.90657 2.91908 2.92264 2.92994 2.93259 2.94368 2.94915 2.96094 2.97220 2.97674 2.98620 2.99977 3.01060 3.01131 3.03632 3.03908 3.06030 3.07345 3.08137 3.09836 3.10525 3.11346 3.11781 3.13823 3.15134 3.15198 3.16696 3.17555 3.17918 3.19687 3.20783 3.23659 3.24722 3.27582 3.30121 3.32497 3.34662 3.35845 3.38121 3.38718 3.39081 3.40280 3.44063 3.45231 3.51366 3.52274 3.53679 3.55642 3.56591 3.58112 3.61185 3.64455 3.65306 3.67570 3.69474 3.69825 3.70696 3.71684 3.73075 3.73471 3.74646 3.75647 3.76270 3.77131 3.78638 3.80082 3.81642 3.82495 3.87948 3.89640 3.91021 3.91686 3.96908 3.98117 3.98934 4.01245 4.02477 4.03631 4.07104 4.09661 4.09818 4.14130 4.14570 4.14887 4.15425 4.16833 4.18029 4.18517 4.22124 4.25088 4.28994 4.32468 4.52107 4.54277 4.63621 4.68349 4.83761 4.84720 4.91628 4.92955 5.11072 5.14200 5.15211 5.23820 5.40780 5.44397 5.64758 5.88103 5.89236 6.31437 6.35532 6.36367 6.38073 6.39381 6.41722 6.47389 6.72805 6.75257 9.85277 23.47603 23.60181 23.61974 23.63504 23.76308 23.77668 23.85849 23.88366 23.93814 23.94657 23.95219 23.96110 23.97031 23.97473 23.99433 24.06305 24.07326 24.08182 24.09393 24.17339 24.18589 24.19204 24.35761 26.15373 26.24656 26.72089 35.87992 49.91186 49.98171 50.01832 66.73704 66.75395 66.80712 215.86113 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 0.076930 -0.064790 -0.129506 -0.056811 0.131219 -0.146687 0.058119 -0.220055 0.452399 -0.053229 -0.343117 -0.494193 -0.401685 -0.543182 -0.447686 -0.127431 0.507863 0.403504 1.189710 -0.525091 1.010580 -0.306401 -1.601471 -0.355640 -0.270495 -0.657577 0.061667 0.094464 0.194310 -0.301293 -0.002743 0.201500 0.175083 0.153727 0.164464 0.155119 0.160654 0.127629 0.161717 0.160395 0.194782 0.171822 0.114372 0.135875 0.135090 0.130772 0.131453 0.120958 0.132113 0.140790 -0.00000 0.5941 1.7920 -2.2453 2.9335 -192.7089 -181.2762 -199.4459 10.1630 10.2119 -6.5232 -1.5652 9.8675 -8.3023 10.1630 10.2119 -6.5232 -27.7797 42.2844 -49.3181 59.9666 6.3201 -68.5488 87.4239 -50.6018 21.2188 -1.3755 -9857.3825 -6297.2390 -1847.5328 -3.9403 340.0057 -21.7318 -105.6764 133.5080 -112.0898 -2661.9775 -2092.6016 -1365.2154 -42.6426 14.7556 124.3536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON29 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Cyhalothrin CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4765712 RMSD=5.077e-10 Dipole=0.1325951,-0.6141821,0.9681021 Quadrupole=-4.9186312,9.0478354,-4.1292042,-6.4055019,-7.7301992,-4.7489901 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.6935694106 -0.5148415329 -1.8847009374 0 5.3801266989 -0.890276987 -0.4296771314 0 4.5744492512 -0.5876332402 1.5674586792 0 4.4827704448 1.014013389 0.1003010793 0 -1.9514586512 -1.5970990378 -0.0225068803 0 -2.3522474191 -2.0229330495 2.1601675994 0 -2.0100138751 3.5504544707 -0.0785170242 0 -3.9049976606 -1.6159041557 -2.7122930378 0 0.4857100817 -3.4587774259 0.4837839002 0 0.8637734412 -2.005601807 0.2317788857 0 -0.1489866598 -2.3513240834 1.3211109757 0 -0.3142189042 -4.1673852104 -0.5935256148 0 1.457552487 -4.3742029207 1.2071712143 0 2.1788429662 -1.4737123883 0.6100736368 0 -1.5832543405 -1.9816561892 1.2329171781 0 3.0223745293 -0.8319460233 -0.19943286 0 -3.3371428299 -1.2133001986 -0.1857842905 0 4.3661357495 -0.3261720149 0.2584583104 0 -3.5760660447 0.2289403022 0.2251746375 0 -3.6411360285 -1.442022489 -1.6043728145 0 -2.6435718809 1.2031222799 -0.1320579947 0 -4.7229413912 0.5655821973 0.9384825501 0 -2.8637569441 2.5254485119 0.2466688612 0 -4.9419764932 1.8983297571 1.2886847541 0 -4.0178377255 2.8786572989 0.9501471327 0 -0.6798438526 3.2700928293 -0.366272012 0 0.1443835967 2.6705979633 0.5846862256 0 -0.1811134952 3.6725919191 -1.5993603986 0 1.4887844343 2.468049558 0.2846530228 0 1.1692196655 3.4714688253 -1.8852589126 0 2.005024552 2.8672038473 -0.9486146181 0 0.4363272054 -1.5869694295 -0.6701720934 0 0.1937962292 -2.3031944231 2.3480345345 0 -0.9305025301 -4.9563688581 -0.1509803622 0 -0.965418336 -3.4910676434 -1.1446103191 0 0.3699985861 -4.6369477225 -1.3058143235 0 2.2024675875 -4.7624635968 0.5063802062 0 1.9878639158 -3.8755830931 2.0200100875 0 0.9190353643 -5.225104765 1.6335553632 0 2.5128930732 -1.6192148717 1.6308833345 0 -3.9642657814 -1.8740896775 0.4179511454 0 -1.7543610028 0.9328024021 -0.6860744295 0 -5.4315023764 -0.2009551351 1.2295552062 0 -5.8310380102 2.170563346 1.8452501665 0 -4.1635708932 3.9158926268 1.2250924338 0 -0.2700348016 2.3734084844 1.5407064474 0 -0.8509424807 4.1380388865 -2.3119065118 0 2.1393517299 2.0052544165 1.0167748868 0 1.5644566893 3.7839725988 -2.8450049361 0 3.0506436869 2.7016188447 -1.1730178667 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 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:2.6936,-.5148,-1.8847;5.3801,-.8903,-.4297;4.5744,-.5876,1.5675;4.4828,1.014,.1003;-1.9515,-1.5971,-.0225;-2.3522,-2.0229,2.1602;-2.01,3.5505,-.0785;-3.905,-1.6159,-2.7123;.4857,-3.4588,.4838;.8638,-2.0056,.2318;-.149,-2.3513,1.3211;-.3142,-4.1674,-.5935;1.4576,-4.3742,1.2072;2.1788,-1.4737,.6101;-1.5833,-1.9817,1.2329;3.0224,-.8319,-.1994;-3.3371,-1.2133,-.1858;4.3661,-.3262,.2585;-3.5761,.2289,.2252;-3.6411,-1.442,-1.6044;-2.6436,1.2031,-.1321;-4.7229,.5656,.9385;-2.8638,2.5254,.2467;-4.942,1.8983,1.2887;-4.0178,2.8787,.9501;-.6798,3.2701,-.3663;.1444,2.6706,.5847;-.1811,3.6726,-1.5994;1.4888,2.468,.2847;1.1692,3.4715,-1.8853;2.005,2.8672,-.9486;.4363,-1.587,-.6702;.1938,-2.3032,2.348;-.9305,-4.9564,-.151;-.9654,-3.4911,-1.1446;.37,-4.6369,-1.3058;2.2025,-4.7625,.5064;1.9879,-3.8756,2.02;.919,-5.2251,1.6336;2.5129,-1.6192,1.6309;-3.9643,-1.8741,.418;-1.7544,.9328,-.6861;-5.4315,-.201,1.2296;-5.831,2.1706,1.8453;-4.1636,3.9159,1.2251;-.27,2.3734,1.5407;-.8509,4.138,-2.3119;2.1394,2.0053,1.0168;1.5645,3.784,-2.845;3.0506,2.7016,-1.173; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Cyhalothrin CONF14 gas 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 3301.2680709966 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 -0.0608128021 0.000000 3.078252 0.000000 3.931973 2.174686 0.000000 3.078777 2.170817 2.173989 0.000000 5.120091 7.376824 6.792237 6.944947 0.000000 6.640449 8.232850 7.098628 7.757807 2.259654 0.000000 6.473996 8.628881 7.949098 6.972930 5.148191 6.015936 0.000000 6.740796 9.589077 9.553776 9.229399 3.324397 5.130066 6.100738 0.000000 4.376199 5.602403 5.112300 6.010774 3.108371 3.595263 7.461511 5.734928 0.000000 3.170174 4.698821 4.190918 4.715135 2.856058 3.749903 6.262962 5.617882 1.522550 0.000000 4.661547 5.980887 5.047984 5.853977 2.371301 2.380381 6.344554 5.560289 1.526568 1.527040 0.000000 4.904590 6.572051 6.433005 7.095026 3.100482 4.041666 7.918712 4.888039 1.517434 2.596556 2.644090 0.000000 5.097262 5.495780 4.917618 6.277737 4.565717 4.577253 8.745125 7.192173 1.518476 2.629493 2.585728 2.534651 0.000000 2.721815 3.416094 2.727756 3.428809 4.180284 4.820292 6.577456 6.933358 2.612112 1.468135 2.587386 3.862626 3.047890 0.000000 5.492022 7.241823 6.322383 6.859556 1.363653 1.205341 5.701424 4.592271 2.650227 2.644011 1.483764 3.118294 3.869296 3.846988 0.000000 1.746080 2.369686 2.364430 2.372796 5.035452 5.989384 6.674203 7.410637 3.715063 2.494588 3.831200 4.734271 4.120047 1.333683 4.958354 0.000000 6.304257 8.726661 8.127645 8.135958 1.447094 2.670021 4.946326 2.620648 4.483826 4.295323 3.705425 4.246285 5.909377 5.579185 2.383109 6.370956 0.000000 2.725107 1.349045 1.351014 1.354516 6.450287 7.185553 7.469744 8.882591 4.992163 3.884294 5.061304 6.114451 5.074098 2.494941 6.251835 1.507039 7.766907 0.000000 6.656810 9.049578 8.300567 8.097949 2.456647 3.211365 3.684726 3.484302 5.492191 4.970452 4.427608 5.535124 6.891340 6.013830 3.142225 6.696655 1.518562 7.961647 0.000000 6.408334 9.114138 8.847957 8.656551 2.319775 4.021250 5.469335 1.152105 5.045647 4.897273 4.645470 4.417894 6.519132 6.227113 3.546307 6.837282 1.468713 8.296485 2.478628 0.000000 5.874371 8.297628 7.628564 7.132637 2.886566 3.968199 2.431919 4.024390 5.648449 4.767574 4.579164 5.872068 7.051192 5.565239 3.623568 6.020714 2.514563 7.185210 1.395060 3.187418 0.000000 8.008890 10.298707 9.389728 9.254662 3.644421 3.716600 4.159775 4.330829 6.597899 6.190460 5.438365 6.647170 7.916576 7.204249 4.053733 7.952223 2.519690 9.158001 1.391926 3.415683 2.424106 0.000000 6.683560 8.949092 8.170843 7.501821 4.230856 4.960937 1.373048 5.195232 6.861932 5.867293 5.683952 7.211109 8.197650 6.446174 4.788148 6.790998 3.793330 7.771951 2.404537 4.446515 1.393005 2.788593 0.000000 8.613671 10.829354 9.839720 9.540447 4.783351 4.779381 3.632514 5.425218 7.668523 7.075625 6.405729 7.858228 8.961321 7.908050 5.132097 8.549841 3.798920 9.625525 2.404917 4.606509 2.790069 1.395290 2.407919 0.000000 8.037113 10.219125 9.285668 8.744111 5.024776 5.316383 2.353894 5.798904 7.788615 6.942778 6.516006 8.108417 9.091201 7.580081 5.443326 8.040815 4.300907 9.002243 2.782400 5.033463 2.422229 2.418186 1.396976 1.389130 0.000000 5.292568 7.350914 6.799188 5.653333 5.042295 6.098849 1.389517 6.307012 6.881773 5.529319 5.893165 7.449927 8.091937 5.623969 5.563670 5.528199 5.214847 6.227786 4.241052 5.701419 2.860673 5.036209 2.387398 4.773509 3.609485 0.000000 4.768988 6.412626 5.586358 4.669101 4.793170 5.544776 2.419796 6.755861 6.139701 4.744356 5.084102 6.953885 7.193130 4.616815 5.004838 4.600597 5.272506 5.187509 4.464604 6.002981 3.231084 5.314802 3.030550 5.192598 4.183412 1.393939 0.000000 5.087221 7.288026 7.126966 5.631048 5.778428 7.161486 2.381755 6.563088 7.459261 6.056958 6.694606 7.905357 8.678292 6.077454 6.477524 5.702017 5.985872 6.333962 5.168498 6.175035 3.783511 6.059897 3.452584 5.844196 4.674481 1.389692 2.424871 0.000000 3.880109 5.189525 4.528147 3.333491 5.334328 6.200000 3.680364 7.399544 6.014407 4.517410 5.194507 6.931884 6.904233 4.014918 5.489673 3.670996 6.087957 4.010924 5.538037 6.721099 4.341665 6.529350 4.353086 6.533555 5.561867 2.402067 1.392286 2.790876 0.000000 4.267823 6.235005 6.324014 4.578335 6.236895 7.678194 3.657606 7.232775 7.355805 5.879919 6.776680 7.888045 8.438058 5.630350 6.858258 4.979515 6.718823 5.407206 6.122553 6.881919 4.770376 7.150892 4.658859 7.063668 5.941087 2.401439 2.791471 1.394843 2.411947 0.000000 3.576113 5.077329 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7.047038 5.833346 4.670173 6.393301 6.786860 7.737777 8.071645 8.493042 8.233095 7.737390 8.781706 7.820787 8.856918 8.394154 3.672960 3.814244 0.000000 4.774290 6.895011 6.817286 7.178323 2.412159 3.873018 7.197970 3.822956 2.181395 2.728919 2.836434 1.088651 3.490214 4.127350 2.883172 4.885364 3.425295 6.356936 4.746604 3.401387 5.086932 5.908863 6.460481 7.125977 7.367406 6.811803 6.495248 7.220800 6.601286 7.319983 7.020653 2.411550 3.866961 1.770770 0.000000 4.767164 6.317162 6.506155 7.129195 4.034442 5.124132 8.614190 5.420376 2.145725 3.087392 3.520534 1.093617 2.750801 4.116868 4.160640 4.768356 5.169016 6.082668 6.449203 5.136719 6.675757 7.618479 8.010449 8.812398 8.990372 8.031575 7.551498 8.332967 7.366292 8.168288 7.688510 3.116217 4.339132 1.768325 1.767022 0.000000 4.899055 5.095837 4.917458 6.223533 5.249224 5.566459 9.337650 7.586951 2.155775 3.076978 3.465071 2.810271 1.093962 3.290470 4.753150 4.076688 6.615356 4.942025 7.640984 7.044736 7.712322 8.748490 8.879625 9.799043 9.862852 8.578532 7.713122 9.014753 7.269032 8.636271 7.769673 3.819331 3.670757 3.207058 3.791796 2.580261 0.000000 5.199940 5.140084 4.207831 5.815324 4.988149 4.721072 8.690965 7.888388 2.188649 2.821025 2.716239 3.495040 1.091127 2.791662 4.118174 3.906388 6.348935 4.621424 7.143239 7.123483 7.202419 8.119640 8.225337 9.049618 9.101254 7.991977 6.950616 8.647500 6.595621 8.360650 7.367374 3.857732 2.408046 3.794491 4.345636 3.776013 1.767396 0.000000 6.141146 6.553548 5.905299 7.346950 4.913726 4.607875 9.408558 7.428595 2.151664 3.511870 3.081705 2.756733 1.093544 4.087490 4.116057 5.204203 6.125327 6.145969 7.206669 6.752115 7.558549 8.114622 8.735219 9.231128 9.513712 8.872661 8.002645 9.530534 7.831269 9.384830 8.563436 4.333151 3.094190 2.584101 3.778393 3.047501 1.769678 1.764356 0.000000 3.689393 3.605314 2.306122 3.627257 4.760738 4.910471 7.078433 7.749356 2.968046 2.196903 2.778047 4.408370 2.980476 1.083888 4.131364 2.056556 6.139053 2.643864 6.516680 6.954880 6.136993 7.590129 6.928394 8.250170 7.958938 6.171509 5.010675 6.759835 4.423445 6.331175 5.199970 3.099681 2.521972 5.115526 4.827613 4.724712 3.352743 2.349100 3.942440 0.000000 7.174715 9.434195 8.711257 8.932775 2.078971 2.378251 5.787163 3.141433 4.724178 4.833417 3.949659 4.427768 6.022420 6.159139 2.518920 7.090865 1.092896 8.474496 2.147230 2.093057 3.393520 2.607401 4.538325 3.993150 4.782751 6.153458 6.128865 7.010525 6.971922 7.760956 7.744662 4.542210 4.604219 4.362092 3.748240 5.421310 6.810222 6.480773 6.045959 6.594676 0.000000 4.828712 7.368193 6.887959 6.287034 2.622894 4.146677 2.699368 3.902141 5.066800 4.041201 4.170313 5.300423 6.485759 4.789719 3.493691 5.115502 2.713161 6.319623 2.155088 3.169067 1.081990 3.403896 2.153437 3.872055 3.403953 2.592255 2.870540 3.288715 3.717161 4.053418 4.236014 3.338955 4.844875 5.970545 4.517003 5.993254 7.036654 6.666912 7.102644 5.485485 3.739144 0.000000 8.707118 10.959906 10.019120 10.052073 3.953174 3.696952 5.243158 4.457630 6.795806 6.624410 5.704160 6.726275 8.054538 7.740867 4.240274 8.596987 2.722934 9.846442 2.153192 3.574466 3.405581 1.083680 3.872036 2.156416 3.400078 6.096974 6.304933 7.111520 7.477085 8.170575 8.334264 6.321505 6.108551 6.691699 6.033855 7.730688 8.922323 8.317133 8.107689 8.079972 2.368726 4.298420 0.000000 9.684672 11.842054 10.768425 10.524120 5.721445 5.457707 4.495020 6.230423 8.569969 8.053828 7.280652 8.749429 9.816550 8.886203 5.971561 9.569676 4.668527 10.617624 3.388133 5.454021 3.873710 2.150830 3.389124 1.083654 2.142499 5.712670 6.127375 6.785505 7.490244 8.038200 8.348345 7.728277 7.521032 8.876562 8.041616 9.732639 10.695637 9.885426 10.015199 9.166764 4.677739 4.955699 2.482501 0.000000 8.736280 10.812941 9.836257 9.189411 6.069845 6.278926 2.543767 6.794898 8.749349 7.831025 7.443394 9.135878 10.016139 8.345796 6.437327 8.729780 5.383510 9.575249 3.865050 6.081617 3.392842 3.408756 2.140132 2.163451 1.082908 3.884051 4.529829 4.888425 5.910144 6.189544 6.623920 7.418395 7.676242 9.542711 8.408729 10.005489 10.786884 9.958872 10.466975 8.682007 5.849367 4.284353 4.307680 2.492231 0.000000 5.371997 6.816038 5.677809 5.148969 4.586475 4.903790 2.652329 6.871359 5.975168 4.708985 4.731382 6.880326 6.973239 4.654398 4.559152 4.913486 5.025177 5.515974 4.154421 5.984427 3.130717 4.843479 2.902593 4.702792 3.827540 2.146754 1.083531 3.399383 2.163347 3.874846 3.408291 4.590373 4.768389 7.551401 6.487416 7.593248 7.622583 6.661662 7.691548 4.867634 5.740136 3.039264 5.776237 5.573029 4.199821 0.000000 5.864756 8.225143 8.174125 6.635267 6.272503 7.759571 2.583937 6.526517 8.204520 6.866943 7.470167 8.498292 9.495858 7.014936 7.110044 6.645741 6.272035 7.331702 5.398530 6.278763 4.071731 6.190303 3.632930 5.892123 4.717654 2.137311 3.396219 1.083067 3.873669 2.169654 3.410298 6.093281 8.018480 9.347951 7.718740 8.916463 9.822678 9.541617 10.313484 7.746415 7.300041 3.705811 7.235354 6.778957 4.851105 4.277149 0.000000 3.882860 4.580278 3.599447 2.704458 5.549035 6.140692 4.561200 7.972007 5.733607 4.281388 4.930405 6.834805 6.418612 3.502881 5.458935 3.210700 6.465078 3.311972 6.037212 7.222754 4.983933 7.012122 5.088690 7.087353 6.219184 3.385336 2.146923 3.874111 1.083245 3.393043 2.150292 4.318582 4.911229 7.697523 6.672386 7.255610 6.787230 5.967720 7.358511 3.695056 7.256862 4.383018 7.888629 8.015037 6.589444 2.493027 4.956889 0.000000 4.547184 6.499366 6.902234 4.986387 7.020263 8.608860 4.526017 7.687081 8.043753 6.593688 7.611457 8.474826 9.109741 6.321257 7.731753 5.516455 7.487982 5.862950 6.963421 7.479866 5.632795 8.012752 5.545395 7.935787 6.810638 3.383057 3.875434 2.147336 3.395900 1.083966 2.151944 5.903354 8.117880 9.480304 7.887827 8.643364 9.202196 9.083856 10.081545 7.080081 8.557296 4.879006 9.023588 8.904770 7.028044 4.958782 2.498742 4.290418 0.000000 3.313550 4.345200 4.544378 2.553496 6.695049 7.913454 5.246781 8.330145 6.875635 5.377154 6.480011 7.670810 7.633511 4.623077 7.013886 3.665344 7.556788 3.598216 7.209880 7.882623 5.979396 8.333649 6.084955 8.401621 7.382588 3.858826 3.396591 3.401296 2.149131 2.153999 1.082171 5.047722 6.753336 8.691310 7.380984 7.813965 7.697552 7.388133 8.674881 5.178865 8.525095 5.143335 9.281384 9.395543 7.698720 4.301038 4.310771 2.471956 2.485112 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:2.7992,-.3937,1.7457;5.4587,-.3871,.1958;4.5476,-.2234,-1.772;4.1545,-1.9636,-.5297;-1.554,1.898,.3268;-1.9177,2.7076,-1.7512;-2.7255,-3.0753,-.3034;-3.3761,1.9411,3.107;1.2127,3.258,-.0708;1.274,1.737,-.0387;.3283,2.4409,-1.0093;.6178,3.9568,1.1377;2.3379,4.0425,-.722;2.4306,1.0002,-.5629;-1.1487,2.3727,-.8856;3.1386,.0858,.1014;-2.9845,1.7951,.5199;4.3265,-.6204,-.4997;-3.5425,.5098,-.0653;-3.1893,1.8765,1.972;-2.8332,-.6798,.1017;-4.7558,.5281,-.7473;-3.346,-1.8578,-.4367;-5.2689,-.6643,-1.259;-4.5696,-1.8554,-1.1108;-1.3582,-3.1255,-.0609;-.4523,-2.5828,-.9707;-.9222,-3.7968,1.0751;.9123,-2.713,-.7274;.4475,-3.9276,1.3039;1.3662,-3.3847,.4082;.793,1.2926,.8231;.6218,2.4697,-2.0521;.1744,4.913,.8425;-.1479,3.3607,1.6313;1.4084,4.1646,1.8641;3.1698,4.1605,-.0214;2.7231,3.5655,-1.6246;1.9842,5.0399,-.9976;2.7577,1.2172,-1.5732;-3.4711,2.6528,.0488;-1.8905,-.6852,.6327;-5.2896,1.4603,-.8902;-6.212,-.6604,-1.7928;-4.9449,-2.7882,-1.5129;-.8207,-2.0708,-1.8518;-1.6555,-4.2083,1.7577;1.6257,-2.2972,-1.4286;.794,-4.4509,2.1878;2.4291,-3.4769,.5897; 0.1732995 0.1062149 0.0779483 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= 1.14D-06 NBF= 804 NBsUse= 802 1.00D-06 EigRej= 7.43D-07 NBFU= 802 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= 819 819 819 819 819 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47657122882 -1928.47657123 1 1.921763109018e+03 -1.113004153539e+04 3.978594596944e+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 4.5107 274.87 0.0107 0.000 116 117 0.60545 116 118 0.34071 -1928.31080571 2 Singlet-A 4.5534 272.29 0.0301 0.000 116 117 -0.35778 116 118 0.58407 3 Singlet-A 5.0327 246.36 0.0497 0.000 115 117 0.12307 116 119 0.66029 116 121 -0.11319 4 Singlet-A 5.0788 244.12 0.0273 0.000 112 119 0.10229 114 123 0.13958 115 117 -0.18272 115 118 -0.24915 115 119 0.10341 116 120 -0.28456 116 121 0.43778 116 122 -0.12874 5 Singlet-A 5.1340 241.50 0.0045 0.000 114 117 0.12437 115 117 0.60692 116 120 0.13503 116 121 0.28282 6 Singlet-A 5.2169 237.66 0.0216 0.000 114 117 -0.32825 115 117 -0.16409 115 118 0.10425 116 119 0.10307 116 120 0.50707 116 121 0.24524 7 Singlet-A 5.2285 237.13 0.0317 0.000 114 118 -0.15038 115 118 0.57047 116 120 -0.25113 116 121 0.19485 8 Singlet-A 5.2831 234.68 0.0012 0.000 114 117 0.59092 115 117 -0.21887 115 118 0.12289 116 119 0.11012 116 120 0.20811 116 121 0.11982 9 Singlet-A 5.3708 230.85 0.0753 0.000 111 117 0.14637 111 119 0.13551 111 120 0.13151 113 117 0.49622 113 118 -0.13900 113 119 0.24144 113 120 0.20769 114 118 -0.13461 10 Singlet-A 5.4564 227.23 0.0016 0.000 112 118 0.10253 114 118 -0.17527 115 119 -0.21665 115 120 0.10348 115 121 0.15063 116 121 0.15683 116 122 0.43348 116 123 -0.35837 PT65870S 2024-10-10T23:20:32.000 -101.58173 -24.73714 -24.73101 -24.72995 -19.20341 -19.17686 -19.14080 -14.33423 -10.45639 -10.33423 -10.30317 -10.27336 -10.25828 -10.24742 -10.23500 -10.23112 -10.22911 -10.22451 -10.22366 -10.21592 -10.19758 -10.19574 -10.19433 -10.19222 -10.19140 -10.18940 -10.18881 -10.18867 -10.18689 -10.18450 -10.18246 -9.49642 -7.26127 -7.25101 -7.25077 -1.34014 -1.25365 -1.24868 -1.14365 -1.09727 -1.05675 -0.93341 -0.92829 -0.90930 -0.88925 -0.86998 -0.82593 -0.81025 -0.78100 -0.77243 -0.76524 -0.76289 -0.74845 -0.73894 -0.72073 -0.68984 -0.66103 -0.64985 -0.63774 -0.62753 -0.62089 -0.61786 -0.60988 -0.60240 -0.58333 -0.57452 -0.57006 -0.55719 -0.52946 -0.51829 -0.51704 -0.50722 -0.50182 -0.49889 -0.49601 -0.49124 -0.48839 -0.48562 -0.47156 -0.46924 -0.46290 -0.45974 -0.45563 -0.45338 -0.45209 -0.44085 -0.43676 -0.43490 -0.43405 -0.42500 -0.42317 -0.41667 -0.41106 -0.40950 -0.40535 -0.39801 -0.39433 -0.38790 -0.38276 -0.37886 -0.37632 -0.37284 -0.36569 -0.36055 -0.35873 -0.35076 -0.34488 -0.34378 -0.33965 -0.32108 -0.31291 -0.28068 -0.27586 -0.27111 -0.26688 -0.24237 -0.05788 -0.05103 -0.03467 -0.02964 -0.02641 -0.01944 -0.01676 -0.00695 -0.00259 -0.00125 0.00246 0.00799 0.01387 0.01595 0.02042 0.02142 0.02553 0.03102 0.03328 0.03560 0.03894 0.04271 0.04416 0.04685 0.05131 0.05767 0.05974 0.06112 0.06440 0.06588 0.07234 0.07352 0.07585 0.07761 0.08349 0.08506 0.09085 0.09218 0.09482 0.09667 0.09969 0.10432 0.10627 0.10955 0.11131 0.11272 0.11432 0.11500 0.11912 0.12100 0.12528 0.12770 0.13049 0.13122 0.13337 0.13474 0.13609 0.14241 0.14327 0.14561 0.14646 0.14735 0.14962 0.15160 0.15461 0.15811 0.15865 0.16291 0.16479 0.16646 0.16956 0.17084 0.17550 0.17871 0.17951 0.18221 0.18428 0.18544 0.18613 0.19011 0.19247 0.19594 0.19715 0.19855 0.20042 0.20431 0.20723 0.20794 0.20913 0.21184 0.21257 0.21597 0.21686 0.21849 0.22036 0.22260 0.22395 0.22593 0.22756 0.22998 0.23172 0.23625 0.23918 0.24110 0.24364 0.24460 0.24742 0.24778 0.25089 0.25295 0.25411 0.25809 0.25955 0.26129 0.26222 0.26468 0.26670 0.27209 0.27440 0.27681 0.27846 0.28261 0.28469 0.28501 0.28746 0.28886 0.29163 0.29742 0.29881 0.30047 0.30608 0.30826 0.30964 0.31088 0.31408 0.31819 0.32149 0.32720 0.32771 0.33379 0.33636 0.33719 0.34027 0.34235 0.34623 0.34888 0.35344 0.35544 0.35676 0.35944 0.36297 0.36493 0.36768 0.37273 0.37816 0.38194 0.38481 0.38698 0.39201 0.39448 0.39700 0.39973 0.40328 0.40366 0.40936 0.41451 0.41741 0.42107 0.42661 0.43274 0.43713 0.44677 0.45320 0.46228 0.46456 0.47278 0.47540 0.48071 0.48449 0.49320 0.49439 0.49849 0.50503 0.51005 0.51719 0.52137 0.52487 0.52874 0.53673 0.53922 0.54318 0.55140 0.55350 0.55791 0.56433 0.56888 0.57168 0.57431 0.57506 0.58442 0.58900 0.59065 0.59803 0.60170 0.60408 0.61366 0.61527 0.62032 0.62582 0.62880 0.63354 0.63441 0.64163 0.64853 0.65243 0.65585 0.65722 0.66076 0.66378 0.66758 0.66977 0.67468 0.67704 0.68274 0.68581 0.69458 0.69589 0.69996 0.70482 0.70857 0.70933 0.71146 0.71570 0.71877 0.72197 0.72762 0.73366 0.73674 0.74150 0.74326 0.74866 0.75466 0.75713 0.76198 0.76402 0.76931 0.77395 0.77629 0.78000 0.78669 0.78735 0.79373 0.79661 0.80039 0.80551 0.81386 0.81812 0.82179 0.82212 0.82899 0.83067 0.83705 0.83805 0.84857 0.85598 0.86645 0.86965 0.87754 0.88237 0.88348 0.88954 0.89799 0.90336 0.90869 0.91454 0.91978 0.92286 0.92599 0.93129 0.93942 0.95109 0.95891 0.96335 0.96619 0.97831 0.98078 0.98667 0.99279 0.99518 1.00150 1.00728 1.01162 1.02665 1.03170 1.03542 1.04031 1.04256 1.04561 1.05377 1.06019 1.06245 1.06956 1.07601 1.08294 1.09150 1.09846 1.10747 1.11200 1.11721 1.11995 1.12794 1.13683 1.14436 1.15500 1.16691 1.17619 1.18536 1.19409 1.20726 1.23490 1.24203 1.25738 1.26215 1.28539 1.28723 1.29190 1.29781 1.31379 1.32189 1.33014 1.34180 1.34712 1.34976 1.35638 1.36317 1.37114 1.38065 1.38307 1.38977 1.40283 1.41133 1.41541 1.41951 1.42905 1.43587 1.44221 1.45452 1.45627 1.46152 1.46681 1.47556 1.48128 1.48556 1.49483 1.49804 1.50124 1.50647 1.51248 1.51491 1.51745 1.52422 1.53388 1.53643 1.54406 1.54643 1.55196 1.55569 1.56120 1.56350 1.57465 1.57993 1.58643 1.59147 1.60088 1.60233 1.61023 1.61327 1.62285 1.63196 1.63845 1.64713 1.65500 1.65929 1.66300 1.66773 1.67386 1.67629 1.68373 1.69116 1.69992 1.70798 1.70940 1.71796 1.71998 1.72084 1.73081 1.73489 1.74193 1.74620 1.75577 1.75876 1.77311 1.78377 1.79108 1.79857 1.80173 1.81280 1.81395 1.82121 1.82986 1.84339 1.84570 1.85416 1.86223 1.87051 1.88197 1.88882 1.89520 1.90764 1.91263 1.91611 1.92429 1.93199 1.94172 1.94872 1.95073 1.96097 1.96682 1.97245 1.98076 1.98431 1.98554 1.99312 2.00019 2.00793 2.01381 2.01538 2.02694 2.03011 2.03944 2.04256 2.05050 2.05761 2.06851 2.07580 2.08199 2.08641 2.09277 2.09438 2.09968 2.10664 2.11401 2.11962 2.12368 2.15182 2.16834 2.18192 2.19367 2.20382 2.20989 2.22625 2.24110 2.24344 2.25351 2.28387 2.29874 2.31454 2.33200 2.33672 2.34163 2.35746 2.37201 2.38294 2.39764 2.40754 2.41025 2.41838 2.43426 2.43774 2.45459 2.46491 2.47478 2.48434 2.49177 2.49852 2.49920 2.50765 2.52451 2.54024 2.54801 2.58859 2.60094 2.60199 2.60951 2.62318 2.63265 2.64198 2.64624 2.65939 2.65970 2.67606 2.68363 2.70069 2.70406 2.71170 2.71605 2.72711 2.72994 2.73851 2.74873 2.75300 2.75603 2.76565 2.76976 2.77473 2.77734 2.78512 2.79098 2.79665 2.79771 2.81182 2.81434 2.81716 2.82313 2.83787 2.84283 2.85426 2.86968 2.87171 2.87608 2.89139 2.89505 2.89609 2.90657 2.91908 2.92264 2.92994 2.93259 2.94368 2.94915 2.96094 2.97220 2.97674 2.98620 2.99977 3.01060 3.01131 3.03632 3.03908 3.06030 3.07345 3.08137 3.09836 3.10525 3.11346 3.11781 3.13823 3.15134 3.15198 3.16696 3.17555 3.17918 3.19687 3.20783 3.23659 3.24722 3.27582 3.30121 3.32497 3.34662 3.35845 3.38121 3.38718 3.39081 3.40280 3.44063 3.45231 3.51366 3.52274 3.53679 3.55642 3.56591 3.58112 3.61185 3.64455 3.65306 3.67570 3.69474 3.69825 3.70696 3.71684 3.73075 3.73471 3.74646 3.75647 3.76270 3.77131 3.78638 3.80082 3.81642 3.82495 3.87948 3.89640 3.91021 3.91686 3.96908 3.98117 3.98934 4.01245 4.02477 4.03631 4.07104 4.09661 4.09818 4.14130 4.14570 4.14887 4.15425 4.16833 4.18029 4.18517 4.22124 4.25088 4.28994 4.32468 4.52107 4.54277 4.63621 4.68349 4.83761 4.84720 4.91628 4.92955 5.11072 5.14200 5.15211 5.23820 5.40780 5.44397 5.64758 5.88103 5.89236 6.31437 6.35532 6.36367 6.38073 6.39381 6.41722 6.47389 6.72805 6.75257 9.85277 23.47603 23.60181 23.61974 23.63504 23.76308 23.77668 23.85849 23.88366 23.93814 23.94657 23.95219 23.96110 23.97031 23.97473 23.99433 24.06305 24.07326 24.08182 24.09393 24.17339 24.18589 24.19204 24.35761 26.15373 26.24656 26.72089 35.87992 49.91186 49.98171 50.01832 66.73704 66.75395 66.80712 215.86113 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 0.076930 -0.064790 -0.129506 -0.056811 0.131219 -0.146687 0.058119 -0.220054 0.452399 -0.053229 -0.343117 -0.494193 -0.401685 -0.543182 -0.447686 -0.127431 0.507863 0.403504 1.189710 -0.525091 1.010580 -0.306401 -1.601471 -0.355640 -0.270495 -0.657577 0.061667 0.094464 0.194310 -0.301293 -0.002743 0.201500 0.175083 0.153727 0.164464 0.155119 0.160654 0.127629 0.161717 0.160395 0.194782 0.171822 0.114372 0.135875 0.135090 0.130772 0.131453 0.120958 0.132113 0.140790 -0.00000 0.5941 1.7920 -2.2453 2.9335 -192.7089 -181.2762 -199.4459 10.1630 10.2119 -6.5232 -1.5652 9.8675 -8.3023 10.1630 10.2119 -6.5232 -27.7797 42.2844 -49.3181 59.9666 6.3201 -68.5488 87.4239 -50.6018 21.2188 -1.3755 -9857.3825 -6297.2390 -1847.5328 -3.9403 340.0056 -21.7318 -105.6764 133.5079 -112.0898 -2661.9775 -2092.6015 -1365.2154 -42.6426 14.7556 124.3536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON29 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Cyhalothrin CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4765712 RMSD=7.596e-09 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.6935694106 -0.5148415329 -1.8847009374 0 5.3801266989 -0.890276987 -0.4296771314 0 4.5744492512 -0.5876332402 1.5674586792 0 4.4827704448 1.014013389 0.1003010793 0 -1.9514586512 -1.5970990378 -0.0225068803 0 -2.3522474191 -2.0229330495 2.1601675994 0 -2.0100138751 3.5504544707 -0.0785170242 0 -3.9049976606 -1.6159041557 -2.7122930378 0 0.4857100817 -3.4587774259 0.4837839002 0 0.8637734412 -2.005601807 0.2317788857 0 -0.1489866598 -2.3513240834 1.3211109757 0 -0.3142189042 -4.1673852104 -0.5935256148 0 1.457552487 -4.3742029207 1.2071712143 0 2.1788429662 -1.4737123883 0.6100736368 0 -1.5832543405 -1.9816561892 1.2329171781 0 3.0223745293 -0.8319460233 -0.19943286 0 -3.3371428299 -1.2133001986 -0.1857842905 0 4.3661357495 -0.3261720149 0.2584583104 0 -3.5760660447 0.2289403022 0.2251746375 0 -3.6411360285 -1.442022489 -1.6043728145 0 -2.6435718809 1.2031222799 -0.1320579947 0 -4.7229413912 0.5655821973 0.9384825501 0 -2.8637569441 2.5254485119 0.2466688612 0 -4.9419764932 1.8983297571 1.2886847541 0 -4.0178377255 2.8786572989 0.9501471327 0 -0.6798438526 3.2700928293 -0.366272012 0 0.1443835967 2.6705979633 0.5846862256 0 -0.1811134952 3.6725919191 -1.5993603986 0 1.4887844343 2.468049558 0.2846530228 0 1.1692196655 3.4714688253 -1.8852589126 0 2.005024552 2.8672038473 -0.9486146181 0 0.4363272054 -1.5869694295 -0.6701720934 0 0.1937962292 -2.3031944231 2.3480345345 0 -0.9305025301 -4.9563688581 -0.1509803622 0 -0.965418336 -3.4910676434 -1.1446103191 0 0.3699985861 -4.6369477225 -1.3058143235 0 2.2024675875 -4.7624635968 0.5063802062 0 1.9878639158 -3.8755830931 2.0200100875 0 0.9190353643 -5.225104765 1.6335553632 0 2.5128930732 -1.6192148717 1.6308833345 0 -3.9642657814 -1.8740896775 0.4179511454 0 -1.7543610028 0.9328024021 -0.6860744295 0 -5.4315023764 -0.2009551351 1.2295552062 0 -5.8310380102 2.170563346 1.8452501665 0 -4.1635708932 3.9158926268 1.2250924338 0 -0.2700348016 2.3734084844 1.5407064474 0 -0.8509424807 4.1380388865 -2.3119065118 0 2.1393517299 2.0052544165 1.0167748868 0 1.5644566893 3.7839725988 -2.8450049361 0 3.0506436869 2.7016188447 -1.1730178667 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 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:2.6936,-.5148,-1.8847;5.3801,-.8903,-.4297;4.5744,-.5876,1.5675;4.4828,1.014,.1003;-1.9515,-1.5971,-.0225;-2.3522,-2.0229,2.1602;-2.01,3.5505,-.0785;-3.905,-1.6159,-2.7123;.4857,-3.4588,.4838;.8638,-2.0056,.2318;-.149,-2.3513,1.3211;-.3142,-4.1674,-.5935;1.4576,-4.3742,1.2072;2.1788,-1.4737,.6101;-1.5833,-1.9817,1.2329;3.0224,-.8319,-.1994;-3.3371,-1.2133,-.1858;4.3661,-.3262,.2585;-3.5761,.2289,.2252;-3.6411,-1.442,-1.6044;-2.6436,1.2031,-.1321;-4.7229,.5656,.9385;-2.8638,2.5254,.2467;-4.942,1.8983,1.2887;-4.0178,2.8787,.9501;-.6798,3.2701,-.3663;.1444,2.6706,.5847;-.1811,3.6726,-1.5994;1.4888,2.468,.2847;1.1692,3.4715,-1.8853;2.005,2.8672,-.9486;.4363,-1.587,-.6702;.1938,-2.3032,2.348;-.9305,-4.9564,-.151;-.9654,-3.4911,-1.1446;.37,-4.6369,-1.3058;2.2025,-4.7625,.5064;1.9879,-3.8756,2.02;.919,-5.2251,1.6336;2.5129,-1.6192,1.6309;-3.9643,-1.8741,.418;-1.7544,.9328,-.6861;-5.4315,-.201,1.2296;-5.831,2.1706,1.8453;-4.1636,3.9159,1.2251;-.27,2.3734,1.5407;-.8509,4.138,-2.3119;2.1394,2.0053,1.0168;1.5645,3.784,-2.845;3.0506,2.7016,-1.173; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyhalothrin CONF14 gas 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 3301.2680709966 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 -0.0608128021 0.000000 3.078252 0.000000 3.931973 2.174686 0.000000 3.078777 2.170817 2.173989 0.000000 5.120091 7.376824 6.792237 6.944947 0.000000 6.640449 8.232850 7.098628 7.757807 2.259654 0.000000 6.473996 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3.665344 7.556788 3.598216 7.209880 7.882623 5.979396 8.333649 6.084955 8.401621 7.382588 3.858826 3.396591 3.401296 2.149131 2.153999 1.082171 5.047722 6.753336 8.691310 7.380984 7.813965 7.697552 7.388133 8.674881 5.178865 8.525095 5.143335 9.281384 9.395543 7.698720 4.301038 4.310771 2.471956 2.485112 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:2.7992,-.3937,1.7457;5.4587,-.3871,.1958;4.5476,-.2234,-1.772;4.1545,-1.9636,-.5297;-1.554,1.898,.3268;-1.9177,2.7076,-1.7512;-2.7255,-3.0753,-.3034;-3.3761,1.9411,3.107;1.2127,3.258,-.0708;1.274,1.737,-.0387;.3283,2.4409,-1.0093;.6178,3.9568,1.1377;2.3379,4.0425,-.722;2.4306,1.0002,-.5629;-1.1487,2.3727,-.8856;3.1386,.0858,.1014;-2.9845,1.7951,.5199;4.3265,-.6204,-.4997;-3.5425,.5098,-.0653;-3.1893,1.8765,1.972;-2.8332,-.6798,.1017;-4.7558,.5281,-.7473;-3.346,-1.8578,-.4367;-5.2689,-.6643,-1.259;-4.5696,-1.8554,-1.1108;-1.3582,-3.1255,-.0609;-.4523,-2.5828,-.9707;-.9222,-3.7968,1.0751;.9123,-2.713,-.7274;.4475,-3.9276,1.3039;1.3662,-3.3847,.4082;.793,1.2926,.8231;.6218,2.4697,-2.0521;.1744,4.913,.8425;-.1479,3.3607,1.6313;1.4084,4.1646,1.8641;3.1698,4.1605,-.0214;2.7231,3.5655,-1.6246;1.9842,5.0399,-.9976;2.7577,1.2172,-1.5732;-3.4711,2.6528,.0488;-1.8905,-.6852,.6327;-5.2896,1.4603,-.8902;-6.212,-.6604,-1.7928;-4.9449,-2.7882,-1.5129;-.8207,-2.0708,-1.8518;-1.6555,-4.2083,1.7577;1.6257,-2.2972,-1.4286;.794,-4.4509,2.1878;2.4291,-3.4769,.5897; 0.1732995 0.1062149 0.0779483 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= 1.05D-06 NBF= 1388 NBsUse= 1383 1.00D-06 EigRej= 9.01D-07 NBFU= 1383 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= 1516 1516 1516 1516 1516 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.48184794730 -1928.53185291748 -0.050004970182 -1928.58173124918 -0.049878331699 -1928.58268737979 -0.000956130611 -1928.58281089180 -0.000123512003 -1928.58282233215 -0.000011440354 -1928.58282553847 -0.000003206317 -1928.58282580576 -0.000000267289 -1928.58282584005 -0.000000034293 -1928.58282584142 -0.000000001370 -1928.58282584195 -0.000000000529 -1928.58282584210 -0.000000000152 -1928.58282584210 0.000000000003 -1928.58282584 13 1.921272647218e+03 -1.113024369194e+04 3.979180960690e+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. PT70756.100S 2024-10-11T02:05:02.000 -101.57903 -24.73454 -24.72880 -24.72796 -19.20215 -19.17677 -19.13849 -14.33161 -10.45094 -10.33037 -10.30019 -10.26974 -10.25624 -10.24561 -10.23325 -10.22808 -10.22697 -10.22211 -10.22141 -10.21397 -10.19585 -10.19389 -10.19231 -10.19039 -10.18955 -10.18780 -10.18737 -10.18728 -10.18538 -10.18288 -10.18105 -9.49374 -7.25783 -7.24879 -7.24848 -1.33381 -1.24861 -1.24400 -1.13917 -1.09435 -1.05229 -0.92939 -0.92481 -0.90546 -0.88683 -0.86807 -0.82311 -0.80705 -0.77885 -0.77055 -0.76364 -0.76045 -0.74592 -0.73660 -0.71952 -0.68708 -0.65864 -0.64661 -0.63564 -0.62588 -0.61724 -0.61425 -0.60751 -0.60044 -0.58115 -0.57185 -0.56812 -0.55482 -0.52786 -0.51654 -0.51471 -0.50570 -0.50017 -0.49703 -0.49374 -0.48913 -0.48684 -0.48394 -0.46996 -0.46726 -0.46132 -0.45804 -0.45410 -0.45143 -0.45037 -0.43952 -0.43536 -0.43364 -0.43195 -0.42417 -0.42166 -0.41582 -0.41003 -0.40828 -0.40390 -0.39661 -0.39288 -0.38651 -0.38133 -0.37800 -0.37510 -0.37173 -0.36463 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0.58608 0.58846 0.58995 0.59518 0.59844 0.60031 0.60237 0.60390 0.60483 0.61029 0.61277 0.61749 0.61880 0.62213 0.62628 0.62663 0.62955 0.63043 0.63294 0.63607 0.64206 0.64676 0.64807 0.65095 0.65555 0.65638 0.65760 0.66121 0.66509 0.67275 0.67349 0.67513 0.67926 0.68017 0.68579 0.68963 0.69230 0.69856 0.70288 0.70760 0.70936 0.71128 0.71418 0.71656 0.71987 0.72362 0.72752 0.73088 0.73637 0.73882 0.74252 0.74373 0.74649 0.75053 0.75311 0.75426 0.76095 0.76351 0.76834 0.77175 0.77580 0.77839 0.77961 0.78564 0.78827 0.79195 0.79661 0.80015 0.80647 0.80984 0.81091 0.81170 0.81544 0.82299 0.82512 0.82829 0.83157 0.83655 0.84036 0.84317 0.84446 0.84918 0.85431 0.85975 0.86464 0.86939 0.87238 0.87609 0.88379 0.88628 0.89206 0.89266 0.89833 0.90790 0.91214 0.91690 0.92448 0.92856 0.93574 0.93810 0.94001 0.94292 0.95235 0.95656 0.95779 0.96757 0.97362 0.97665 0.97955 0.98200 0.98647 0.98967 0.99610 0.99803 1.00603 1.00702 1.01300 1.01902 1.02717 1.03178 1.03468 1.03879 1.04788 1.05527 1.05727 1.06241 1.06624 1.07268 1.07521 1.08185 1.08337 1.08961 1.09319 1.09394 1.09964 1.10733 1.10880 1.11694 1.12034 1.12154 1.12538 1.12852 1.12996 1.14093 1.14644 1.15021 1.15191 1.15254 1.15712 1.16067 1.16445 1.16769 1.17056 1.17672 1.17893 1.18028 1.18594 1.18878 1.19241 1.19458 1.19631 1.20061 1.20765 1.20961 1.21207 1.21750 1.21935 1.22713 1.23082 1.23102 1.23714 1.23778 1.23855 1.24343 1.24930 1.25343 1.25672 1.25948 1.26209 1.26472 1.27106 1.27813 1.28075 1.28167 1.28575 1.28786 1.29129 1.29340 1.29443 1.30095 1.30603 1.30886 1.30991 1.31241 1.31598 1.31852 1.32108 1.32350 1.32595 1.33316 1.33651 1.34060 1.34413 1.34490 1.34821 1.35171 1.35378 1.35699 1.36412 1.36761 1.37005 1.37411 1.37818 1.38022 1.38209 1.38299 1.38865 1.39222 1.39338 1.39432 1.39704 1.40304 1.40657 1.40807 1.41072 1.41221 1.41614 1.41931 1.41990 1.42348 1.42687 1.43314 1.43692 1.44049 1.44097 1.44511 1.45043 1.45286 1.45769 1.46326 1.46663 1.46893 1.47296 1.47730 1.48071 1.48226 1.48507 1.49116 1.49232 1.49804 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2.23932 2.24100 2.25574 2.25990 2.27465 2.28219 2.28634 2.29357 2.30115 2.30830 2.31492 2.32840 2.34013 2.35142 2.35758 2.36690 2.38016 2.39068 2.39596 2.40449 2.41129 2.41418 2.42078 2.42647 2.43132 2.43699 2.44290 2.44546 2.45824 2.46268 2.46572 2.47519 2.48250 2.48918 2.49435 2.50549 2.51001 2.52477 2.52737 2.53548 2.54450 2.55175 2.57504 2.59070 2.60758 2.62349 2.62763 2.63103 2.64486 2.66515 2.66966 2.68083 2.69380 2.69768 2.70993 2.72308 2.72757 2.73659 2.74663 2.75475 2.76873 2.77665 2.77864 2.79032 2.79953 2.80446 2.80796 2.81218 2.81687 2.82156 2.83085 2.83924 2.83996 2.84281 2.85202 2.86175 2.86818 2.87180 2.87488 2.88446 2.88933 2.89135 2.89369 2.89673 2.90347 2.91201 2.91366 2.91609 2.91846 2.93218 2.93380 2.93639 2.94317 2.94550 2.95120 2.95339 2.96207 2.96298 2.97115 2.97773 2.98278 2.98975 2.99452 3.00143 3.00248 3.00708 3.01957 3.02603 3.02966 3.03506 3.03870 3.04876 3.05363 3.05976 3.06318 3.07846 3.08247 3.09465 3.10162 3.10533 3.10881 3.11336 3.11470 3.12171 3.13374 3.13509 3.14710 3.15548 3.16125 3.16347 3.17012 3.18406 3.18572 3.18899 3.19683 3.20364 3.20586 3.21201 3.21341 3.21736 3.23008 3.23183 3.23427 3.24313 3.24496 3.25328 3.25592 3.26195 3.26736 3.26904 3.27137 3.27428 3.28583 3.29180 3.29979 3.30499 3.31305 3.31620 3.32260 3.32573 3.33286 3.33691 3.33881 3.34948 3.35891 3.35959 3.36447 3.37537 3.38437 3.38712 3.39284 3.39352 3.39910 3.40710 3.41049 3.41709 3.42438 3.42835 3.44040 3.44356 3.44707 3.46123 3.46943 3.48728 3.48884 3.49267 3.49647 3.50577 3.52003 3.52063 3.52660 3.53245 3.54169 3.54560 3.55485 3.55733 3.56133 3.57358 3.58199 3.59055 3.59422 3.60016 3.60430 3.61010 3.61855 3.62905 3.63510 3.63851 3.64372 3.65520 3.66248 3.66703 3.66952 3.67138 3.67913 3.68742 3.69032 3.69277 3.69796 3.70866 3.71530 3.72207 3.72775 3.74020 3.74458 3.75145 3.76308 3.77108 3.77339 3.78622 3.80139 3.80283 3.80661 3.81053 3.81897 3.83028 3.84481 3.84799 3.86328 3.86743 3.87733 3.88421 3.89914 3.90334 3.91582 3.91913 3.92347 3.95139 3.96895 3.97664 3.98546 3.99613 3.99833 4.01235 4.04949 4.06041 4.06928 4.09412 4.10681 4.12493 4.13071 4.15941 4.16038 4.17464 4.18054 4.18608 4.19144 4.19774 4.21256 4.21483 4.22936 4.23516 4.23825 4.25406 4.26510 4.27060 4.27589 4.29032 4.29462 4.30059 4.31570 4.32087 4.32855 4.33208 4.33499 4.33809 4.34145 4.34876 4.35640 4.35860 4.36582 4.37036 4.37721 4.37960 4.38467 4.39159 4.39799 4.40172 4.40717 4.42279 4.43146 4.43834 4.44178 4.45472 4.46035 4.46184 4.47402 4.48174 4.48598 4.48784 4.49645 4.50853 4.51509 4.51636 4.53141 4.53360 4.54614 4.55118 4.55166 4.55789 4.57001 4.57396 4.58664 4.59289 4.59511 4.60427 4.61306 4.62383 4.62633 4.62806 4.64033 4.66171 4.66463 4.67722 4.69025 4.69643 4.70201 4.70653 4.71506 4.72349 4.73002 4.74261 4.74782 4.75275 4.75428 4.75934 4.76628 4.77251 4.79797 4.80393 4.80991 4.81328 4.81975 4.84325 4.85226 4.85599 4.87087 4.89712 4.91147 4.91745 4.92056 4.93645 4.95664 4.97691 4.98337 4.98929 5.01915 5.04075 5.08128 5.09161 5.12728 5.14845 5.15827 5.16741 5.17720 5.20618 5.22038 5.22244 5.23444 5.24728 5.25170 5.27877 5.29236 5.31158 5.32933 5.34035 5.35503 5.38281 5.40563 5.43211 5.44633 5.45305 5.47637 5.51041 5.52075 5.53316 5.54449 5.56170 5.59228 5.62654 5.63553 5.65907 5.67617 5.68553 5.70366 5.73545 5.73950 5.76664 5.77486 5.78148 5.78582 5.79003 5.81051 5.82557 5.84995 5.86339 5.88100 5.88670 5.92078 5.92723 5.93659 5.94234 5.96790 5.97727 5.98501 5.99419 6.00415 6.01244 6.09664 6.13442 6.20683 6.24603 6.29164 6.35262 6.39211 6.46429 6.46826 6.50451 6.51163 6.51843 6.52768 6.54310 6.58112 6.58840 6.59117 6.59275 6.59641 6.60618 6.62038 6.63580 6.65416 6.66351 6.68846 6.70995 6.73322 6.73704 6.76813 6.78259 6.81676 6.83399 6.85223 6.85560 6.87200 6.91495 6.95130 7.03759 7.05011 7.05923 7.08360 7.09609 7.09873 7.12396 7.13333 7.13941 7.15272 7.16612 7.17992 7.18381 7.19342 7.20913 7.22360 7.23750 7.24271 7.25095 7.25677 7.26427 7.27675 7.28563 7.29079 7.30450 7.30820 7.31937 7.32343 7.32604 7.33609 7.34280 7.35340 7.35658 7.37017 7.38270 7.38971 7.39953 7.41521 7.43357 7.44127 7.44597 7.45335 7.45394 7.46370 7.47193 7.47802 7.48357 7.49676 7.50138 7.52364 7.54824 7.55952 7.56516 7.58182 7.59578 7.62458 7.62891 7.63638 7.64481 7.66165 7.67110 7.68067 7.68801 7.68981 7.69617 7.69650 7.71534 7.74139 7.75706 7.81477 7.86140 7.86291 7.87318 7.89339 7.90637 7.90925 7.93795 7.94133 7.94330 7.95213 7.96590 7.97066 7.97453 7.97808 8.00563 8.01523 8.02076 8.04859 8.07716 8.09251 8.09660 8.10024 8.10421 8.15243 8.19232 8.20711 8.21823 8.25608 8.26795 8.28265 8.29113 8.30427 8.31968 8.34710 8.36815 8.40521 8.45983 8.46162 8.48081 8.49319 8.58014 8.58803 8.60101 8.67811 8.71560 8.72212 8.85393 8.90588 9.02439 9.08466 9.12792 9.37862 9.39202 10.14016 10.20294 10.20670 10.89417 10.90492 11.18596 14.40858 14.45020 14.46467 14.47241 14.49199 14.50091 14.57808 14.63106 14.69026 14.81131 14.95540 15.06696 15.10006 15.11801 15.22767 19.28115 19.29054 19.31109 19.33801 19.34123 19.35157 19.35752 19.36669 19.39691 19.43631 19.44751 19.45478 19.61654 19.84786 19.85142 23.96928 24.09333 24.20672 24.31859 24.42577 24.44353 24.55723 24.60782 24.65156 24.73638 24.96609 24.96825 24.97230 24.98934 25.14370 25.26215 25.37863 25.39155 25.40343 25.40748 25.72343 25.79591 25.80892 26.42534 26.83528 28.42918 37.01947 50.23569 50.29734 50.51600 66.96562 67.02301 67.03845 216.16843 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 -0.744504 -0.441340 -0.498818 -0.445249 -0.357568 -0.693164 -0.768687 -1.094705 0.151504 0.408207 -0.303818 -0.467250 -0.438891 -0.114500 0.494215 0.140520 0.716427 1.365116 1.026618 0.712047 -0.504035 -0.668851 0.196495 -0.018735 -0.367219 0.356285 -0.154660 -0.286058 0.290184 -0.125405 -0.216937 0.175643 0.143797 0.153266 0.191882 0.146363 0.152684 0.150116 0.147350 0.165987 0.164282 0.178825 0.135716 0.137919 0.143492 0.150304 0.145358 0.113651 0.134421 0.121718 -0.00000 0.7056 1.6051 -2.2595 2.8600 -191.8313 -180.5086 -198.9466 10.3726 10.1637 -6.3501 -1.4025 9.9202 -8.5178 10.3726 10.1637 -6.3501 -18.6056 38.7222 -50.2043 59.7044 4.0124 -67.4368 88.1380 -50.0891 19.7527 -0.7714 -9813.4452 -6279.1034 -1844.1047 -3.7527 332.3618 -19.3138 -100.9363 131.7641 -111.0839 -2653.2056 -2084.5697 -1364.6773 -43.8984 15.0482 122.5029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON29 APULGAR 2024-10-11T00:00:00.000 0 Single Point Cyhalothrin CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5828258 RMSD=2.323e-09 Dipole=0.1911926,-0.5518331,0.9617923 Quadrupole=-4.8588779,9.1839356,-4.3250576,-6.5490785,-7.6614182,-4.6624432 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.6935694106 -0.5148415329 -1.8847009374 0 5.3801266989 -0.890276987 -0.4296771314 0 4.5744492512 -0.5876332402 1.5674586792 0 4.4827704448 1.014013389 0.1003010793 0 -1.9514586512 -1.5970990378 -0.0225068803 0 -2.3522474191 -2.0229330495 2.1601675994 0 -2.0100138751 3.5504544707 -0.0785170242 0 -3.9049976606 -1.6159041557 -2.7122930378 0 0.4857100817 -3.4587774259 0.4837839002 0 0.8637734412 -2.005601807 0.2317788857 0 -0.1489866598 -2.3513240834 1.3211109757 0 -0.3142189042 -4.1673852104 -0.5935256148 0 1.457552487 -4.3742029207 1.2071712143 0 2.1788429662 -1.4737123883 0.6100736368 0 -1.5832543405 -1.9816561892 1.2329171781 0 3.0223745293 -0.8319460233 -0.19943286 0 -3.3371428299 -1.2133001986 -0.1857842905 0 4.3661357495 -0.3261720149 0.2584583104 0 -3.5760660447 0.2289403022 0.2251746375 0 -3.6411360285 -1.442022489 -1.6043728145 0 -2.6435718809 1.2031222799 -0.1320579947 0 -4.7229413912 0.5655821973 0.9384825501 0 -2.8637569441 2.5254485119 0.2466688612 0 -4.9419764932 1.8983297571 1.2886847541 0 -4.0178377255 2.8786572989 0.9501471327 0 -0.6798438526 3.2700928293 -0.366272012 0 0.1443835967 2.6705979633 0.5846862256 0 -0.1811134952 3.6725919191 -1.5993603986 0 1.4887844343 2.468049558 0.2846530228 0 1.1692196655 3.4714688253 -1.8852589126 0 2.005024552 2.8672038473 -0.9486146181 0 0.4363272054 -1.5869694295 -0.6701720934 0 0.1937962292 -2.3031944231 2.3480345345 0 -0.9305025301 -4.9563688581 -0.1509803622 0 -0.965418336 -3.4910676434 -1.1446103191 0 0.3699985861 -4.6369477225 -1.3058143235 0 2.2024675875 -4.7624635968 0.5063802062 0 1.9878639158 -3.8755830931 2.0200100875 0 0.9190353643 -5.225104765 1.6335553632 0 2.5128930732 -1.6192148717 1.6308833345 0 -3.9642657814 -1.8740896775 0.4179511454 0 -1.7543610028 0.9328024021 -0.6860744295 0 -5.4315023764 -0.2009551351 1.2295552062 0 -5.8310380102 2.170563346 1.8452501665 0 -4.1635708932 3.9158926268 1.2250924338 0 -0.2700348016 2.3734084844 1.5407064474 0 -0.8509424807 4.1380388865 -2.3119065118 0 2.1393517299 2.0052544165 1.0167748868 0 1.5644566893 3.7839725988 -2.8450049361 0 3.0506436869 2.7016188447 -1.1730178667