Gaussian 16 GINC-FUENTE APULGAR Optimization Cyfluthrin_beta CONF16 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8608,4.0892,-1.8479;-5.6526,3.8681,.4023;4.6013,-2.5383,-2.21;.9111,.9617,1.4567;.7872,2.0589,-.4889;2.7966,-3.4435,-.5105;3.171,.5849,3.8352;-1.926,.4193,-.5773;-2.1781,1.8872,-.3788;-1.198,1.172,.5199;-1.1903,-.0049,-1.8244;-2.9513,-.5897,-.1198;-3.4333,2.3932,.196;.2439,1.4695,.4024;-4.2053,3.325,-.3497;2.3258,1.0709,1.4102;2.9432,.1043,.4279;2.7832,.7936,2.7744;2.5432,-1.2282,.4359;3.9036,.5404,-.4663;3.1045,-2.1266,-.4558;4.4804,-.3571,-1.3542;4.0743,-1.6716,-1.3478;1.5656,-3.8403,-.0538;.4404,-3.6185,-.8342;1.4711,-4.4899,1.1658;-.795,-4.0551,-.3825;.2289,-4.9241,1.6074;-.9051,-4.7045,.8398;-1.7188,2.5252,-1.1256;-1.5261,.941,1.5276;-1.9076,-.2082,-2.6209;-.4973,.749,-2.1892;-.6251,-.9211,-1.6421;-2.476,-1.5581,.0449;-3.4447,-.309,.8098;-3.7261,-.7179,-.8774;-3.7653,1.9862,1.1432;2.6274,2.0926,1.155;1.7942,-1.569,1.1404;4.2012,1.5802,-.4867;5.2285,-.0349,-2.0654;.5385,-3.1268,-1.7941;2.362,-4.6586,1.7567;-1.673,-3.8961,-.9951;.1505,-5.4346,2.5582;-1.8702,-5.0476,1.1871; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499778/Gau-779892.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499778/" 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 Cyfluthrin_beta CONF16 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 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 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 (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 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7167 1.719 1.3313 1.347 1.4197 1.1987 1.3535 1.3717 1.1485 1.5026 1.5167 1.5088 1.5095 1.5098 1.4704 1.0843 1.4769 1.0847 1.091 1.087 1.0919 1.0913 1.0892 1.0912 1.3274 1.0831 1.51 1.4654 1.0953 1.3913 1.3828 1.3847 1.0833 1.388 1.0818 1.394 1.3758 1.0814 1.3872 1.385 1.3859 1.0829 1.388 1.0823 1.3885 1.0824 1.3869 1.082 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 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 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.0378 118.1762 117.7499 119.9356 120.2199 116.0111 113.1949 122.0777 114.3774 118.9807 114.4372 115.3614 120.7357 114.9069 119.4071 117.2234 114.3365 109.583 113.1645 110.5028 107.6622 107.807 107.9409 110.0662 113.2053 110.5086 107.2889 108.0459 107.5337 125.2646 118.306 116.4287 122.8701 110.2075 126.9172 114.2098 123.6785 122.1117 112.3014 105.4248 110.7146 110.905 109.4493 107.9064 119.4618 120.1786 120.3586 120.0794 120.2487 119.6717 119.893 120.4279 119.6754 124.4082 116.7425 118.8353 119.4831 121.034 119.4695 118.5091 120.145 121.3442 119.628 119.3489 120.9998 119.2924 119.8501 120.8456 119.2064 119.8487 120.9435 120.329 119.4945 120.1728 120.4068 119.4728 120.1203 119.7641 120.1184 120.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 7 7 18 18 16 16 26 26 -1 -2 180.6292 estimate D2E/DX2|estimate D2E/DX2 181.4676 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 -4.726 174.5038 -73.8042 165.3156 48.8708 25.3329 -156.0448 76.2755 -105.4588 141.7465 -5.287 -2.9924 -150.026 -1.6233 -145.2042 140.6942 -2.8868 -90.8385 29.3261 150.5043 -160.5176 -40.3531 80.8252 56.1863 176.3508 -62.4709 -156.925 -36.8692 83.8164 -88.0809 31.975 152.6606 56.8431 176.899 -62.4154 -136.9916 8.2871 5.147 150.4256 -127.6243 52.7041 160.9148 -18.7568 19.1118 -160.5599 -123.0835 56.1074 166.9176 -13.8915 20.6896 -160.1195 0.619 -179.4086 -179.7038 0.2686 -47.2315 133.1276 70.4399 -109.2011 -170.6179 9.7411 -179.7584 0.0605 -0.1181 179.7009 179.1167 -1.5805 -0.5211 178.7818 178.9138 0.3182 -0.9062 -179.5018 0.9501 179.6142 -178.358 0.3061 1.8735 -178.5819 -179.4239 0.1207 178.7816 -0.7556 0.0963 -179.4409 178.2422 -0.5096 0.0057 -178.746 -178.1783 1.383 0.0629 179.6243 0.1652 -179.1414 178.9042 -0.4024 -0.3038 179.8158 -179.8602 0.2595 -0.4041 -179.7402 178.8977 -0.4384 0.4743 179.8104 -179.6461 -0.3099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 791 A 762 A 1222 791 2972.9895350853 47 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= 762 RedAO= T EigKep= 1.06D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 4.96D-07 NBFU= 761 Berny optimization. local minimum Step number 43 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00078 0.00228 0.00270 0.00527 0.00761 0.01218 0.01600 0.01877 0.01912 0.02073 0.02083 0.02197 0.02227 0.02241 0.02255 0.02261 0.02268 0.02275 0.02279 0.02283 0.02292 0.02311 0.02324 0.02335 0.02388 0.02419 0.02471 0.02645 0.02708 0.03048 0.03728 0.03811 0.04076 0.04850 0.05190 0.05547 0.05598 0.05879 0.05945 0.06243 0.06554 0.07162 0.07647 0.09404 0.09547 0.10327 0.12503 0.12919 0.15488 0.15767 0.15841 0.15963 0.15988 0.15999 0.16003 0.16005 0.16009 0.16014 0.16037 0.16053 0.16063 0.16091 0.16274 0.16335 0.18276 0.18977 0.20668 0.21804 0.21971 0.22118 0.22505 0.22525 0.22848 0.23417 0.24079 0.24526 0.24912 0.24988 0.25024 0.25310 0.25339 0.25777 0.27368 0.27975 0.29034 0.30174 0.31337 0.31548 0.31683 0.32592 0.33833 0.34281 0.34455 0.34646 0.34700 0.34720 0.34902 0.34944 0.35276 0.35397 0.35453 0.35536 0.35623 0.35654 0.35703 0.35725 0.35760 0.35780 0.35802 0.35833 0.35942 0.36205 0.37365 0.40120 0.42475 0.43316 0.43407 0.43559 0.45499 0.47548 0.47835 0.47938 0.48264 0.48289 0.48906 0.49717 0.50708 0.55250 0.56325 0.58680 0.62143 0.96953 1.05741 1.36068 -1.92418696e-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 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 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 3.29674 3.30276 2.54590 2.59068 2.71812 2.27680 2.58271 2.62292 2.17704 2.86335 2.90028 2.86754 2.86782 2.88115 2.78341 2.04758 2.79092 2.04665 2.06738 2.05882 2.06691 2.06543 2.06209 2.06815 2.51867 2.04794 2.88256 2.77601 2.06738 2.63416 2.63000 2.63227 2.04174 2.63324 2.04789 2.64367 2.61220 2.04594 2.62797 2.63332 2.63436 2.04640 2.63221 2.04681 2.63419 2.04832 2.63727 2.04819 2.04770 2.01834 2.10449 2.04994 2.10084 2.09228 2.02310 1.97883 2.14142 1.99101 2.08256 1.97692 2.01629 2.09299 2.01321 2.07793 2.06188 1.99444 1.90858 1.96217 1.92605 1.89071 1.88249 1.89182 1.91908 1.97124 1.92119 1.88191 1.88444 1.88344 2.19254 2.06327 2.02738 2.14514 1.91396 2.22333 1.99027 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-0.00007 -0.00007 -0.00006 0.00002 -0.00003 0.00003 -0.00002 0.00017 0.00013 0.00019 0.00015 0.00021 0.00017 -0.00004 -0.00004 -0.00000 0.00000 0.00005 0.00006 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00005 -0.00000 -0.00000 0.00004 0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 3.29674 3.30275 2.54589 2.59066 2.71814 2.27680 2.58271 2.62290 2.17704 2.86333 2.90028 2.86754 2.86783 2.88116 2.78341 2.04758 2.79092 2.04665 2.06738 2.05881 2.06691 2.06543 2.06209 2.06815 2.51867 2.04794 2.88255 2.77601 2.06738 2.63415 2.63002 2.63228 2.04174 2.63323 2.04789 2.64366 2.61221 2.04594 2.62798 2.63332 2.63435 2.04640 2.63222 2.04681 2.63420 2.04832 2.63726 2.04819 2.04770 2.01833 2.10453 2.04995 2.10083 2.09231 2.02309 1.97882 2.14144 1.99101 2.08256 1.97690 2.01629 2.09301 2.01321 2.07792 2.06188 1.99444 1.90858 1.96217 1.92605 1.89070 1.88249 1.89183 1.91908 1.97124 1.92119 1.88191 1.88444 1.88344 2.19254 2.06326 2.02738 2.14514 1.91397 2.22332 1.99027 2.16480 2.12812 1.95421 1.85154 1.90825 1.94429 1.90682 1.89726 2.09150 2.08811 2.10354 2.09854 2.09654 2.08807 2.08760 2.10475 2.09083 2.18185 2.03248 2.06812 2.08619 2.12420 2.07276 2.07356 2.08722 2.12234 2.04600 2.12018 2.11496 2.08134 2.07772 2.12409 2.07793 2.09115 2.11410 2.09958 2.08612 2.09748 2.10209 2.08425 2.09680 2.09034 2.09708 2.09575 3.14834 3.18204 -0.12529 2.97731 -1.37183 2.78692 0.74387 -0.22460 2.95893 2.17251 -1.03696 2.47427 -0.10803 -0.06265 -2.64496 -0.02970 -2.52359 2.44860 -0.04528 -1.53539 0.56540 2.67977 -2.74680 -0.64601 1.46835 1.04246 -3.13993 -1.02557 -2.74513 -0.64222 1.46414 -1.54255 0.56036 2.66671 0.97833 3.08124 -1.09559 -2.39487 0.15578 0.06980 2.62045 -2.40854 0.72948 2.61649 -0.52868 0.16639 -2.97878 -2.10987 0.99052 2.96295 -0.21985 0.39054 -2.79226 -0.00155 3.14038 -3.13963 0.00230 -0.35646 2.79525 1.71381 -1.41766 -2.47299 0.67873 -3.13347 0.01783 -0.00209 -3.13397 3.12606 -0.01665 -0.00534 3.13513 -3.08994 0.00893 0.04199 3.14086 0.00568 3.13811 -3.13480 -0.00236 -0.03493 3.09386 -3.13744 -0.00865 3.13005 0.00136 -0.00265 -3.13134 3.07932 -0.05291 0.00539 -3.12684 -3.08694 0.05577 -0.01590 3.12682 0.00814 -3.13745 3.14011 -0.00548 0.01300 -3.13945 -3.12973 0.00101 -0.01092 3.13699 3.13470 -0.00058 0.00021 3.13550 -3.13044 0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001146 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.637392e-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 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7446 1.7477 1.3472 1.3709 1.4384 1.2048 1.3667 1.388 1.152 1.5152 1.5348 1.5174 1.5176 1.5246 1.4729 1.0835 1.4769 1.083 1.094 1.0895 1.0938 1.093 1.0912 1.0944 1.3328 1.0837 1.5254 1.469 1.094 1.3939 1.3917 1.3929 1.0804 1.3934 1.0837 1.399 1.3823 1.0827 1.3907 1.3935 1.394 1.0829 1.3929 1.0831 1.394 1.0839 1.3956 1.0839 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 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 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 115.6422 120.5782 117.4528 120.3692 119.879 115.9153 113.3788 122.6944 114.0766 119.3217 113.2691 115.5251 119.9197 115.3486 119.0564 118.1372 114.2731 109.3538 112.4242 110.3547 108.3294 107.8589 108.3935 109.9552 112.9438 110.0762 107.8257 107.9705 107.9132 125.6232 118.2164 116.1601 122.9074 109.6617 127.3875 114.0338 124.0335 121.9327 111.9698 106.0849 109.3352 111.398 109.2532 108.7045 119.8333 119.6401 120.524 120.2372 120.1223 119.6382 119.6107 120.5934 119.7959 125.0109 116.4528 118.4943 119.5298 121.708 118.7601 118.8059 119.5889 121.6012 117.2282 121.4761 121.1789 119.2515 119.0451 121.7012 119.0564 119.8135 121.13 120.2968 119.5256 120.1772 120.4407 119.4192 120.1372 119.7681 120.1539 120.0771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 26 -1 180.3856 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0549931185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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0.2025562 0.0784430 0.0673547 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= 768 760 762 767 768 MxSgAt= 47 MxSgA2= 47. 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= 762 RedAO= T EigKep= 1.48D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.67D-07 NBFU= 759 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= 761 758 759 760 761 MxSgAt= 47 MxSgA2= 47. 1 3.52332036e-01 1.10806816e+00 -4.63061643e-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 17 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003228806 0.006496660 -0.012934523 -0.012280684 0.004264377 0.006788285 0.005683780 -0.007597729 -0.008291456 -0.007241222 -0.005754365 0.010511648 0.005842598 0.007111256 -0.011517386 0.008331149 -0.007431729 -0.004395659 0.002954676 -0.001907503 0.007401140 -0.001192000 -0.005774784 -0.003845451 -0.003636725 0.007413458 -0.003117879 0.003923630 -0.000171945 0.008449451 0.002539482 -0.001501080 -0.003639807 -0.002543426 -0.003278657 0.002084788 0.002439590 -0.002760987 0.003879743 -0.011168549 0.000312637 -0.000306148 0.003519209 -0.004577638 0.002613568 0.012277023 0.002263439 0.002676774 -0.000558783 0.000114472 -0.000358664 -0.001085711 0.002370219 -0.002861824 -0.003709455 -0.000700802 0.004587803 0.002670630 0.004915930 -0.000348885 0.000565947 0.004633163 -0.000687674 0.003709934 0.002929517 -0.003527444 -0.001432205 0.004640463 0.004266646 -0.007177822 -0.001884764 0.003654226 -0.000242370 0.001859917 -0.005345090 0.004131677 -0.001910270 0.002935549 -0.004492307 0.000972726 -0.002830939 -0.000517676 -0.002315587 0.004850890 -0.004730993 -0.001720372 0.001366241 0.000724029 -0.000426601 0.000568886 0.001495731 0.000207725 -0.000365347 -0.001768653 -0.000552468 -0.001237573 0.001424014 0.001985661 0.000920654 0.000653922 -0.001450303 0.000594321 0.001070527 -0.001540734 -0.000142636 -0.000441203 0.000942651 0.001091349 -0.001208864 -0.000068792 -0.001800411 -0.000258461 -0.000405092 0.000337124 -0.002130662 -0.000397083 -0.000842852 -0.000041544 -0.000058254 -0.000593683 0.000082215 0.001065005 -0.000101487 0.000695376 -0.000816752 -0.001144653 0.001281277 0.000660439 0.000005211 0.001245485 0.000667898 -0.000477018 -0.001085126 0.000239708 -0.000618702 -0.000131648 -0.000649103 0.001214762 -0.001414620 -0.000413923 0.000534132 0.012934523 0.004019317 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.20711938111 -2150.20712398078 -0.000004599679 -2150.20712397519 0.000000005594 -2150.20712403096 -0.000000055773 -2150.20712403327 -0.000000002304 -2150.20712403545 -0.000000002182 -2150.20712403539 0.000000000059 -2150.20712403521 0.000000000181 -2150.20712403515 0.000000000055 -2150.20712403534 -0.000000000182 -2150.20712404 10 2.143078502310e+03 -1.100887681911e+04 3.738638284788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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) PT253078.900S Mon Oct 7 21:30:35 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl 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 H H H H H H H H H H H H H H H H H H 0.386571 0.553939 -0.147592 0.171136 -0.158507 0.046359 -0.256587 0.174213 0.827459 -0.251783 -0.684403 -0.590336 -0.851747 -0.685994 -0.589555 0.432580 1.142828 -0.355915 0.632939 -0.127257 -1.341794 0.104764 -0.496063 -0.598169 0.415384 -0.091991 -0.083721 -0.094348 -0.168157 0.182096 0.168670 0.153503 0.167573 0.132543 0.166651 0.126511 0.154054 0.149995 0.192442 0.164963 0.119781 0.141830 0.135154 0.134713 0.132291 0.134728 0.128247 -0.00000 -101.57830 -101.57668 -24.70580 -19.20214 -19.19188 -19.14132 -14.33398 -10.33221 -10.30439 -10.29871 -10.28066 -10.27207 -10.26172 -10.22907 -10.22832 -10.22196 -10.21819 -10.21680 -10.21398 -10.20692 -10.20655 -10.20526 -10.20281 -10.20243 -10.20149 -10.19996 -10.19772 -10.18559 -10.17884 -9.49269 -9.49098 -7.25758 -7.25597 -7.24734 -7.24703 -7.24555 -7.24535 -1.24640 -1.14258 -1.11226 -1.05786 -0.93312 -0.93216 -0.91184 -0.90050 -0.88328 -0.84933 -0.83037 -0.79624 -0.78704 -0.77888 -0.77392 -0.76040 -0.74655 -0.71580 -0.68919 -0.67369 -0.64923 -0.63807 -0.62160 -0.61218 -0.58966 -0.58332 -0.57772 -0.56460 -0.55264 -0.53862 -0.53063 -0.52707 -0.51262 -0.50804 -0.50424 -0.49872 -0.48725 -0.48569 -0.47605 -0.47210 -0.46764 -0.46003 -0.45694 -0.45294 -0.44812 -0.43444 -0.42843 -0.42565 -0.42140 -0.41807 -0.41415 -0.40825 -0.40363 -0.39815 -0.39430 -0.39026 -0.38561 -0.38064 -0.37454 -0.37319 -0.36790 -0.36033 -0.35484 -0.35357 -0.34477 -0.34141 -0.33975 -0.32748 -0.31677 -0.30658 -0.28724 -0.28215 -0.27584 -0.25758 -0.25062 -0.05239 -0.04400 -0.04218 -0.03709 -0.02934 -0.02367 -0.02101 -0.01373 -0.00779 -0.00173 -0.00084 0.00443 0.00941 0.01448 0.01645 0.01815 0.02107 0.02342 0.02651 0.02945 0.03346 0.03791 0.04316 0.04573 0.04794 0.05634 0.05779 0.05846 0.06444 0.06639 0.06834 0.07205 0.07715 0.08096 0.08461 0.08617 0.08806 0.09146 0.09269 0.09330 0.09630 0.09925 0.09962 0.10398 0.10647 0.10881 0.11246 0.11414 0.11724 0.11781 0.11999 0.12191 0.12581 0.12689 0.12912 0.13292 0.13368 0.13732 0.13849 0.14024 0.14418 0.14615 0.14835 0.14966 0.15160 0.15246 0.15619 0.15889 0.16026 0.16257 0.16584 0.16913 0.17178 0.17536 0.17675 0.17943 0.18034 0.18428 0.18654 0.18781 0.18996 0.19284 0.19526 0.19821 0.19924 0.20251 0.20412 0.20675 0.20799 0.20945 0.21175 0.21311 0.21471 0.21987 0.22257 0.22352 0.22619 0.22734 0.23071 0.23273 0.23521 0.23656 0.23994 0.24113 0.24309 0.24373 0.24728 0.25214 0.25264 0.25387 0.25519 0.25939 0.26089 0.26359 0.26566 0.26976 0.27326 0.27598 0.27945 0.28163 0.28675 0.28711 0.28813 0.29217 0.29364 0.29891 0.30292 0.30497 0.30607 0.31017 0.31267 0.31398 0.31485 0.32023 0.32340 0.32671 0.32959 0.33748 0.33883 0.33994 0.34559 0.34807 0.35242 0.35494 0.35819 0.35982 0.36442 0.37051 0.37302 0.37862 0.38061 0.38280 0.38979 0.39240 0.39607 0.40340 0.40639 0.41016 0.41941 0.42766 0.43247 0.43700 0.44342 0.44399 0.45118 0.45496 0.46220 0.46312 0.47073 0.47580 0.48621 0.49035 0.49492 0.50104 0.50347 0.51039 0.51439 0.52170 0.52791 0.52907 0.53408 0.53970 0.54528 0.54597 0.54967 0.55527 0.55770 0.56153 0.56902 0.57312 0.57630 0.58119 0.58458 0.58872 0.59803 0.60562 0.61106 0.61610 0.62126 0.62690 0.62854 0.63107 0.63326 0.64015 0.64253 0.64823 0.65467 0.65604 0.65888 0.66786 0.67098 0.67311 0.67472 0.67764 0.68282 0.68663 0.68706 0.69046 0.69091 0.69568 0.69905 0.70489 0.71077 0.71324 0.71560 0.71905 0.72007 0.72863 0.73368 0.73517 0.74172 0.74365 0.74702 0.75291 0.75475 0.75957 0.76514 0.77123 0.77576 0.77825 0.78785 0.79456 0.79987 0.80250 0.80695 0.81461 0.81766 0.82178 0.82635 0.83337 0.83766 0.84252 0.84816 0.85169 0.86099 0.86238 0.86799 0.87826 0.87990 0.88750 0.89018 0.89331 0.90045 0.90104 0.91011 0.92239 0.92272 0.92713 0.93102 0.94217 0.94555 0.94696 0.95128 0.96128 0.96500 0.96953 0.97459 0.98026 0.98895 0.99219 0.99541 1.00150 1.00475 1.01249 1.02177 1.02491 1.02765 1.03799 1.04052 1.05058 1.05642 1.06584 1.06869 1.07494 1.08627 1.09358 1.10112 1.10555 1.11303 1.12047 1.12893 1.14059 1.14281 1.15156 1.15739 1.16225 1.17895 1.18516 1.19607 1.21054 1.21567 1.21840 1.24605 1.24856 1.26665 1.28036 1.28841 1.29679 1.29957 1.31138 1.32657 1.33121 1.34511 1.35014 1.36363 1.37165 1.38901 1.40127 1.40837 1.42781 1.43123 1.43638 1.44264 1.44564 1.45187 1.45942 1.46715 1.47345 1.47785 1.48474 1.49295 1.49416 1.50213 1.50567 1.50872 1.51835 1.53019 1.54302 1.54809 1.55732 1.55789 1.56157 1.56722 1.57069 1.57161 1.58255 1.58564 1.59971 1.60528 1.61244 1.61426 1.62151 1.62784 1.63902 1.64443 1.65131 1.65447 1.66304 1.66544 1.67383 1.67666 1.68529 1.69356 1.70092 1.70407 1.71229 1.72545 1.72775 1.73649 1.74611 1.75621 1.76177 1.76520 1.77516 1.77777 1.78403 1.79711 1.79893 1.80660 1.81875 1.82059 1.82888 1.83654 1.84957 1.85120 1.86944 1.88560 1.89193 1.89590 1.89993 1.90853 1.91442 1.91682 1.92176 1.93299 1.94016 1.94682 1.95449 1.95776 1.96466 1.97424 1.97999 1.99274 1.99549 2.00558 2.00890 2.01750 2.02207 2.03135 2.04158 2.04576 2.06097 2.06241 2.07041 2.07277 2.07853 2.08944 2.09436 2.10889 2.11666 2.13186 2.14187 2.15173 2.18007 2.18193 2.18359 2.18562 2.21111 2.21479 2.23181 2.24755 2.25042 2.26260 2.26389 2.28331 2.29313 2.29620 2.30864 2.32266 2.32347 2.32851 2.34896 2.37503 2.39103 2.39366 2.41123 2.42482 2.43360 2.44267 2.44773 2.46889 2.47328 2.47660 2.49681 2.51491 2.51917 2.53573 2.54565 2.55910 2.56498 2.58644 2.58944 2.59820 2.61130 2.61736 2.63331 2.63957 2.64775 2.65624 2.66562 2.67512 2.68470 2.69682 2.70042 2.70825 2.71525 2.71952 2.73080 2.73494 2.74413 2.74785 2.75295 2.75441 2.76220 2.76572 2.77947 2.78467 2.79504 2.80888 2.81339 2.81588 2.81826 2.83465 2.83712 2.84749 2.85289 2.86335 2.86907 2.87401 2.88295 2.89868 2.90378 2.91276 2.92847 2.93012 2.93878 2.95446 2.95826 2.97261 2.97992 2.99416 3.01887 3.03208 3.04649 3.05257 3.05732 3.07171 3.07677 3.09279 3.10057 3.10651 3.10978 3.11612 3.12292 3.14402 3.14856 3.15986 3.17585 3.18854 3.20153 3.20707 3.21608 3.25822 3.28801 3.29625 3.31523 3.35176 3.35575 3.36615 3.37202 3.39717 3.41852 3.44502 3.45049 3.50004 3.53290 3.55030 3.55734 3.60955 3.63503 3.63668 3.63902 3.68055 3.69522 3.71804 3.76239 3.77099 3.77849 3.79139 3.81988 3.82801 3.85752 3.88505 3.88734 3.94625 3.96937 3.97709 3.97893 4.01612 4.01904 4.04038 4.06157 4.10652 4.12965 4.13262 4.15519 4.16580 4.18597 4.21362 4.25732 4.29725 4.30168 4.51704 4.53673 4.62449 4.81957 4.84726 4.87302 5.11431 5.12242 5.13645 5.27124 5.41303 5.43420 5.65675 5.88554 5.89042 6.33066 6.46380 6.75886 9.74513 9.77851 23.48705 23.55388 23.60764 23.74628 23.77701 23.86006 23.87037 23.89841 23.92979 23.93378 23.95409 23.96971 23.98323 23.99612 24.03042 24.05568 24.07290 24.08151 24.15950 24.16520 24.17544 24.35473 25.79397 25.85880 25.91291 26.04254 26.43137 26.53009 35.88039 49.91901 49.97237 50.02010 66.79686 215.73509 215.77053 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 Cl Cl 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 H H H H H H H H H H H H H H H H H H 0.399564 0.545510 -0.158703 0.145571 -0.150838 -0.019949 -0.233367 0.105004 0.845968 -0.349346 -0.689030 -0.615932 -0.749610 -0.638016 -0.600451 0.879331 0.446425 -0.571473 0.044520 -0.489383 -0.476058 0.337460 -0.204042 -0.379733 0.089165 -0.090678 -0.009768 -0.077815 -0.168346 0.182483 0.175910 0.153105 0.168693 0.169699 0.201000 0.127552 0.155713 0.149279 0.214700 0.176228 0.126458 0.144498 0.142240 0.146481 0.133600 0.135903 0.130480 -0.00000 1.87620596e-01 1.31129684e+00 -2.46414633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4769 3.3330 -0.6263 3.4247 -207.8388 -175.9567 -194.3077 5.8219 5.1730 14.2595 -15.1377 16.7444 -1.6067 5.8219 5.1730 14.2595 -14.5788 15.2661 -69.8534 2.4894 -25.6635 14.9886 47.2282 66.6474 -46.8139 -48.0617 -14621.0977 -4768.9284 -2159.3899 195.0238 57.1177 75.3621 198.2170 153.0987 266.0830 -3129.9144 -2690.1069 -1280.4488 201.7569 173.4879 -152.4468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-FUENTE APULGAR Optimization Cyfluthrin_beta CONF16 gas EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 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Optimization Cyfluthrin_beta CONF16 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7446 1.7477 1.3472 1.3709 1.4384 1.2048 1.3667 1.388 1.152 1.5152 1.5348 1.5174 1.5176 1.5246 1.4729 1.0835 1.4769 1.083 1.094 1.0895 1.0938 1.093 1.0912 1.0944 1.3328 1.0837 1.5254 1.469 1.094 1.3939 1.3917 1.3929 1.0804 1.3934 1.0837 1.399 1.3823 1.0827 1.3907 1.3935 1.394 1.0829 1.3929 1.0831 1.394 1.0839 1.3956 1.0839 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 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 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 115.6422 120.5782 117.4528 120.3692 119.879 115.9153 113.3788 122.6944 114.0766 119.3217 113.2691 115.5251 119.9197 115.3486 119.0564 118.1372 114.2731 109.3538 112.4242 110.3547 108.3294 107.8589 108.3935 109.9552 112.9438 110.0762 107.8257 107.9705 107.9132 125.6232 118.2164 116.1601 122.9074 109.6617 127.3875 114.0338 124.0335 121.9327 111.9698 106.0849 109.3352 111.398 109.2532 108.7045 119.8333 119.6401 120.524 120.2372 120.1223 119.6382 119.6107 120.5934 119.7959 125.0109 116.4528 118.4943 119.5298 121.708 118.7601 118.8059 119.5889 121.6012 117.2282 121.4761 121.1789 119.2515 119.0451 121.7012 119.0564 119.8135 121.13 120.2968 119.5256 120.1772 120.4407 119.4192 120.1372 119.7681 120.1539 120.0771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 7 7 18 18 16 16 26 26 -1 -2 180.3856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.3185 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 -7.1775 170.5873 -78.5949 159.6853 42.628 -12.868 169.5345 124.4678 -59.4183 141.767 -6.1868 -3.5894 -151.5432 -1.7035 -144.5913 140.293 -2.5948 -87.9731 32.3935 153.5372 -157.3805 -37.014 84.1297 59.7281 -179.9054 -58.7617 -157.2834 -36.7956 83.8895 -88.381 32.1068 152.7919 56.0545 176.5422 -62.7726 -137.2182 8.9241 3.9984 150.1408 -137.9907 41.805 149.9227 -30.2816 9.5406 -170.6637 -120.881 56.7572 169.7694 -12.5924 22.3805 -159.9814 -0.0898 179.9323 -179.8892 0.1328 -20.4337 160.1483 98.1835 -81.2345 -141.7039 38.8782 -179.532 1.0236 -0.1193 -179.5636 179.1076 -0.9579 -0.3063 179.6282 -177.0404 0.5121 2.4066 179.9592 0.3251 179.8004 -179.6099 -0.1346 -2.0018 177.2641 -179.7629 -0.497 179.3394 0.0791 -0.1514 -179.4117 176.435 -3.0287 0.3089 -179.1549 -176.871 3.1935 -0.9101 179.1543 0.4657 -179.7618 179.9147 -0.3129 0.744 -179.8773 -179.3213 0.0574 -0.6252 179.7366 179.6039 -0.0343 0.0128 179.6513 -179.3614 0.277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00066 0.00197 0.00207 0.00258 0.00430 0.01271 0.01421 0.01631 0.01679 0.01730 0.01756 0.01791 0.01853 0.01879 0.01952 0.01993 0.02124 0.02147 0.02283 0.02350 0.02383 0.02433 0.02468 0.02584 0.02722 0.02809 0.02876 0.02878 0.02916 0.03057 0.03163 0.03414 0.04078 0.04371 0.04458 0.04567 0.04639 0.04783 0.05462 0.05758 0.06365 0.06447 0.06606 0.07070 0.07633 0.08935 0.09598 0.10769 0.10770 0.11162 0.11199 0.11404 0.11806 0.11869 0.12159 0.12218 0.12292 0.12423 0.12632 0.12806 0.12993 0.13882 0.14342 0.15145 0.15900 0.16084 0.16737 0.17208 0.17619 0.18186 0.18199 0.18521 0.18684 0.18865 0.19110 0.19451 0.20209 0.20666 0.21102 0.21854 0.21958 0.22097 0.23296 0.23985 0.25281 0.26216 0.27039 0.27184 0.29368 0.29797 0.29994 0.30527 0.30722 0.31809 0.32619 0.33025 0.33074 0.33477 0.33553 0.33779 0.34216 0.34305 0.34536 0.34827 0.35489 0.35509 0.35592 0.35613 0.35764 0.35786 0.35824 0.35866 0.35961 0.36152 0.36239 0.36576 0.37360 0.38295 0.39832 0.40999 0.42532 0.43668 0.44608 0.46323 0.46458 0.46678 0.47070 0.49564 0.51177 0.51865 0.61925 0.86275 0.94898 1.25276 Angle between quadratic step and forces= 76.84 degrees. 1 2 0.00019238 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 3.29674 3.30276 2.54590 2.59068 2.71812 2.27680 2.58271 2.62292 2.17704 2.86335 2.90028 2.86754 2.86782 2.88115 2.78341 2.04758 2.79092 2.04665 2.06738 2.05882 2.06691 2.06543 2.06209 2.06815 2.51867 2.04794 2.88256 2.77601 2.06738 2.63416 2.63000 2.63227 2.04174 2.63324 2.04789 2.64367 2.61220 2.04594 2.62797 2.63332 2.63436 2.04640 2.63221 2.04681 2.63419 2.04832 2.63727 2.04819 2.04770 2.01834 2.10449 2.04994 2.10084 2.09228 2.02310 1.97883 2.14142 1.99101 2.08256 1.97692 2.01629 2.09299 2.01321 2.07793 2.06188 1.99444 1.90858 1.96217 1.92605 1.89071 1.88249 1.89182 1.91908 1.97124 1.92119 1.88191 1.88444 1.88344 2.19254 2.06327 2.02738 2.14514 1.91396 2.22333 1.99027 2.16479 2.12813 1.95424 1.85153 1.90826 1.94426 1.90683 1.89725 2.09149 2.08811 2.10354 2.09854 2.09653 2.08808 2.08760 2.10475 2.09083 2.18185 2.03248 2.06812 2.08619 2.12421 2.07276 2.07355 2.08722 2.12234 2.04602 2.12016 2.11497 2.08133 2.07773 2.12409 2.07793 2.09114 2.11412 2.09957 2.08612 2.09749 2.10209 2.08426 2.09679 2.09035 2.09708 2.09574 3.14832 3.18206 -0.12527 2.97731 -1.37174 2.78703 0.74400 -0.22459 2.95894 2.17237 -1.03704 2.47430 -0.10798 -0.06265 -2.64493 -0.02973 -2.52359 2.44857 -0.04529 -1.53542 0.56537 2.67973 -2.74681 -0.64602 1.46834 1.04245 -3.13994 -1.02559 -2.74511 -0.64220 1.46415 -1.54254 0.56037 2.66672 0.97834 3.08124 -1.09559 -2.39491 0.15576 0.06979 2.62045 -2.40839 0.72964 2.61664 -0.52851 0.16652 -2.97864 -2.10977 0.99060 2.96304 -0.21978 0.39061 -2.79220 -0.00157 3.14041 -3.13966 0.00232 -0.35664 2.79512 1.71363 -1.41781 -2.47320 0.67855 -3.13342 0.01787 -0.00208 -3.13398 3.12602 -0.01672 -0.00535 3.13510 -3.08994 0.00894 0.04200 3.14088 0.00567 3.13811 -3.13478 -0.00235 -0.03494 3.09384 -3.13745 -0.00867 3.13006 0.00138 -0.00264 -3.13132 3.07937 -0.05286 0.00539 -3.12684 -3.08698 0.05574 -0.01588 3.12683 0.00813 -3.13744 3.14010 -0.00546 0.01298 -3.13945 -3.12975 0.00100 -0.01091 3.13700 3.13468 -0.00060 0.00022 3.13551 -3.13045 0.00484 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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3.29674 3.30276 2.54589 2.59065 2.71815 2.27681 2.58271 2.62289 2.17704 2.86333 2.90029 2.86753 2.86783 2.88115 2.78340 2.04759 2.79092 2.04665 2.06738 2.05881 2.06691 2.06543 2.06209 2.06815 2.51867 2.04794 2.88255 2.77600 2.06738 2.63415 2.63002 2.63228 2.04174 2.63322 2.04789 2.64366 2.61222 2.04594 2.62798 2.63332 2.63434 2.04640 2.63222 2.04681 2.63420 2.04832 2.63725 2.04819 2.04770 2.01833 2.10455 2.04996 2.10082 2.09232 2.02308 1.97882 2.14144 1.99101 2.08257 1.97689 2.01629 2.09299 2.01321 2.07791 2.06189 1.99445 1.90858 1.96217 1.92606 1.89070 1.88249 1.89183 1.91908 1.97124 1.92119 1.88192 1.88443 1.88344 2.19254 2.06326 2.02737 2.14514 1.91397 2.22331 1.99027 2.16480 2.12812 1.95421 1.85154 1.90825 1.94429 1.90682 1.89727 2.09150 2.08810 2.10354 2.09854 2.09654 2.08807 2.08760 2.10475 2.09083 2.18185 2.03248 2.06812 2.08620 2.12420 2.07275 2.07357 2.08722 2.12233 2.04599 2.12019 2.11496 2.08134 2.07771 2.12409 2.07793 2.09116 2.11409 2.09958 2.08612 2.09748 2.10209 2.08424 2.09680 2.09034 2.09708 2.09575 3.14834 3.18204 -0.12531 2.97728 -1.37180 2.78695 0.74390 -0.22460 2.95894 2.17253 -1.03693 2.47426 -0.10804 -0.06268 -2.64497 -0.02969 -2.52357 2.44860 -0.04527 -1.53543 0.56536 2.67972 -2.74684 -0.64606 1.46831 1.04243 -3.13997 -1.02560 -2.74513 -0.64221 1.46414 -1.54256 0.56035 2.66670 0.97832 3.08123 -1.09560 -2.39489 0.15578 0.06978 2.62045 -2.40860 0.72942 2.61641 -0.52875 0.16632 -2.97885 -2.10987 0.99051 2.96295 -0.21985 0.39052 -2.79228 -0.00156 3.14040 -3.13965 0.00231 -0.35650 2.79521 1.71376 -1.41771 -2.47302 0.67869 -3.13347 0.01783 -0.00209 -3.13397 3.12606 -0.01666 -0.00534 3.13513 -3.08993 0.00893 0.04200 3.14086 0.00568 3.13811 -3.13479 -0.00236 -0.03494 3.09385 -3.13744 -0.00865 3.13005 0.00136 -0.00265 -3.13134 3.07933 -0.05291 0.00539 -3.12685 -3.08695 0.05577 -0.01589 3.12682 0.00813 -3.13746 3.14011 -0.00548 0.01300 -3.13945 -3.12973 0.00101 -0.01091 3.13699 3.13471 -0.00057 0.00021 3.13550 -3.13045 0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001014 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.150259e-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 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7446 1.7477 1.3472 1.3709 1.4384 1.2048 1.3667 1.388 1.152 1.5152 1.5348 1.5174 1.5176 1.5246 1.4729 1.0835 1.4769 1.083 1.094 1.0895 1.0938 1.093 1.0912 1.0944 1.3328 1.0837 1.5254 1.469 1.094 1.3939 1.3917 1.3929 1.0804 1.3934 1.0837 1.399 1.3823 1.0827 1.3907 1.3935 1.394 1.0829 1.3929 1.0831 1.394 1.0839 1.3956 1.0839 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 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 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 115.6422 120.5782 117.4528 120.3692 119.879 115.9153 113.3788 122.6944 114.0766 119.3217 113.2691 115.5251 119.9197 115.3486 119.0564 118.1372 114.2731 109.3538 112.4242 110.3547 108.3294 107.8589 108.3935 109.9552 112.9438 110.0762 107.8257 107.9705 107.9132 125.6232 118.2164 116.1601 122.9074 109.6617 127.3875 114.0338 124.0335 121.9327 111.9698 106.0849 109.3352 111.398 109.2532 108.7045 119.8333 119.6401 120.524 120.2372 120.1223 119.6382 119.6107 120.5934 119.7959 125.0109 116.4528 118.4943 119.5298 121.708 118.7601 118.8059 119.5889 121.6012 117.2282 121.4761 121.1789 119.2515 119.0451 121.7012 119.0564 119.8135 121.13 120.2968 119.5256 120.1772 120.4407 119.4192 120.1372 119.7681 120.1539 120.0771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 26 -1 180.3856 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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-87.9731 32.3935 153.5372 -157.3805 -37.014 84.1297 59.7281 -179.9054 -58.7617 -157.2834 -36.7956 83.8895 -88.381 32.1068 152.7919 56.0545 176.5422 -62.7726 -137.2182 8.9241 3.9984 150.1408 -137.9907 41.805 149.9227 -30.2816 9.5406 -170.6637 -120.881 56.7572 169.7694 -12.5924 22.3805 -159.9814 -0.0898 179.9323 -179.8892 0.1328 -20.4337 160.1483 98.1835 -81.2345 -141.7039 38.8782 -179.532 1.0236 -0.1193 -179.5636 179.1076 -0.9579 -0.3063 179.6282 -177.0404 0.5121 2.4066 179.9592 0.3251 179.8004 -179.6099 -0.1346 -2.0018 177.2641 -179.7629 -0.497 179.3394 0.0791 -0.1514 -179.4117 176.435 -3.0287 0.3089 -179.1549 -176.871 3.1935 -0.9101 179.1543 0.4657 -179.7618 179.9147 -0.3129 0.744 -179.8773 -179.3213 0.0574 -0.6252 179.7366 179.6039 -0.0343 0.0128 179.6513 -179.3614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 791 A 762 A 762 1222 791 112 112 2977.0097321590 47 47 47 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 -0.0568241787 0.000000 2.929454 0.000000 10.950510 12.460755 0.000000 6.512977 7.290575 6.318866 0.000000 5.120290 6.749467 6.451575 2.264018 0.000000 9.544239 10.597822 2.657624 5.063426 5.568550 0.000000 9.558173 10.087079 6.993866 3.338512 5.153784 6.463833 0.000000 4.498204 5.249663 7.310778 3.536788 3.183447 5.363051 6.811829 0.000000 3.176847 4.109679 8.364649 3.742248 2.983050 6.662978 7.004271 1.515219 0.000000 4.595942 5.235759 7.443402 2.328764 2.407017 5.706250 5.578073 1.534763 1.524640 0.000000 5.085530 6.406927 6.300795 3.999897 3.154235 4.573746 7.199598 1.517436 2.592004 2.641683 0.000000 5.326728 5.363529 7.913666 4.448988 4.614900 5.612216 7.473657 1.517584 2.631357 2.587357 2.536384 0.000000 2.724445 2.700964 9.775695 4.792083 4.300620 7.935955 7.856527 2.622293 1.472919 2.587177 3.877420 3.079899 0.000000 5.265463 6.372273 6.599885 1.370928 1.204829 5.312268 4.632166 2.607273 2.587069 1.476890 3.027812 3.847383 3.811865 0.000000 1.744558 1.747745 10.837094 5.907018 5.104392 9.109442 8.916097 3.776701 2.496552 3.795856 4.817646 4.254845 1.332822 4.839809 0.000000 7.525419 8.577988 5.634989 1.438368 2.667116 4.974509 2.620561 4.728094 4.955811 3.657275 4.841390 5.719776 6.101021 2.378030 7.135538 0.000000 8.207729 9.450709 4.109643 2.457110 3.183664 3.699284 3.468096 4.943664 5.523442 4.293922 4.636902 5.872536 6.831164 3.099869 7.909016 1.525387 0.000000 8.612158 9.344207 6.313021 2.323297 4.034776 5.713754 1.152038 5.829561 6.034905 4.634464 6.129074 6.617149 7.000948 3.569132 8.060079 1.469001 2.473834 0.000000 8.251269 9.329176 3.625077 2.796313 3.628325 2.447991 4.277603 4.407121 5.336097 4.112295 4.005580 5.082718 6.640872 3.309606 7.812751 2.526942 1.393937 3.375300 0.000000 9.084046 10.581664 3.627644 3.721585 3.987008 4.165078 4.044725 6.116203 6.633953 5.531036 5.592429 7.127110 7.991738 4.228501 8.984469 2.522607 1.391738 3.223371 2.418810 0.000000 9.163661 10.364538 2.363990 4.177099 4.688821 1.366713 5.384271 5.227978 6.319310 5.247895 4.505650 5.780907 7.664208 4.537886 8.814995 3.811904 2.416383 4.583457 1.392938 2.802262 0.000000 9.926896 11.511616 2.359014 4.845006 4.973668 3.636738 5.192899 6.737977 7.453615 6.424631 5.967581 7.647329 8.866585 5.248047 9.875010 3.804261 2.407298 4.465619 2.788255 1.393448 2.427877 0.000000 9.953503 11.403205 1.347231 5.011079 5.255316 2.351267 5.750188 6.346733 7.306186 6.293809 5.484505 7.053189 8.711612 5.361148 9.788866 4.287769 2.762444 5.005390 2.399315 2.398177 1.398971 1.382319 0.000000 9.267822 9.969705 4.030265 4.995806 5.765208 1.387990 6.606940 4.852925 6.268526 5.307889 4.337269 4.753826 7.383405 5.255512 8.613875 5.256182 4.274660 5.907394 2.884379 5.073332 2.392585 4.813098 3.634374 0.000000 8.861862 9.523873 4.904263 5.637061 6.079685 2.372075 7.713139 4.532431 6.033786 5.365833 3.925528 4.211912 7.057680 5.601055 8.219547 6.126230 5.252428 6.934859 3.884228 6.090521 3.457796 5.832745 4.640177 1.390660 0.000000 9.745885 10.117258 4.816297 4.916108 6.193853 2.426551 6.049238 5.271606 6.615796 5.463323 5.128869 4.994142 7.590914 5.471526 8.890066 5.221824 4.462574 5.545877 3.173635 5.390228 3.045478 5.316493 4.290325 1.393494 2.425341 0.000000 8.948689 9.199960 6.244787 6.143597 6.767765 3.650523 8.262263 4.650706 6.151052 5.563043 4.407363 3.874826 6.926958 6.113660 8.093794 6.861831 6.213098 7.559396 4.861100 7.204166 4.669474 7.081774 5.932460 2.402477 1.394043 2.793389 0.000000 9.808908 9.797988 6.175714 5.480913 6.858576 3.684106 6.734768 5.358508 6.707887 5.643768 5.491564 4.698251 7.454510 5.983558 8.758490 6.061795 5.556307 6.306378 4.309364 6.618868 4.369936 6.660591 5.661226 2.401538 2.790152 1.392904 2.412979 0.000000 9.423621 9.335807 6.789269 6.070414 7.127402 4.162913 7.823123 5.065858 6.485307 5.694352 5.172910 4.138912 7.125489 6.289071 8.365147 6.832348 6.344370 7.278779 5.038069 7.434744 5.039835 7.440207 6.363247 2.776834 2.418076 2.420243 1.393952 1.395581 0.000000 2.748776 4.463258 8.293036 4.016579 2.613995 6.878565 7.256695 2.193057 1.083535 2.191762 2.683628 3.520446 2.172315 2.687452 2.723564 5.012338 5.530342 6.222368 5.504756 6.473689 6.430158 7.282735 7.253118 6.686488 6.473337 7.181761 6.771646 7.436642 7.244418 0.000000 5.161830 5.219314 7.955618 2.442288 3.272506 6.068101 5.326033 2.225252 2.248315 1.083043 3.517809 2.690071 2.781619 2.160852 4.052875 3.879633 4.670029 4.543380 4.453249 5.994308 5.655421 6.937844 6.783192 5.499429 5.629415 5.385782 5.631969 5.376294 5.502214 3.101674 0.000000 5.034022 6.399800 6.880771 5.081587 4.093853 5.153975 8.291596 2.144711 3.069853 3.516524 1.094012 2.778027 4.126862 4.059403 4.884701 5.927378 5.664101 7.222915 4.968997 6.542467 5.285387 6.793702 6.221158 4.868894 4.165577 5.769731 4.526910 6.020447 5.467536 3.095239 4.346331 0.000000 4.905012 6.644870 6.113083 3.849766 2.453639 4.813969 7.003665 2.179644 2.731393 2.814596 1.089478 3.491098 4.146068 2.736368 4.946613 4.479368 4.290105 5.878618 3.947620 5.079754 4.485633 5.514422 5.243681 4.867549 4.651665 5.701944 5.326537 6.250472 6.086597 2.415473 3.842598 1.770165 0.000000 6.161416 7.327247 5.419820 3.950903 3.542686 3.515242 6.900376 2.157203 3.474138 3.103549 1.093762 2.785814 4.742916 3.303171 5.790842 4.650756 4.171460 5.867809 3.283374 5.123063 3.595672 5.334842 4.667406 3.264377 2.909008 4.149850 3.574181 4.626739 4.384481 3.674132 3.817409 1.768361 1.770677 0.000000 6.361578 6.425532 7.249663 4.435226 4.914607 4.797942 7.220406 2.151707 3.507149 3.072697 2.758827 1.092980 4.112621 4.093566 5.327116 5.592879 5.543362 6.410481 4.560335 6.796675 5.122876 7.192357 6.460476 3.800207 3.267816 3.984668 2.856159 3.640124 3.067467 4.331237 3.085549 3.089836 3.767800 2.559256 0.000000 5.371806 4.860861 8.718802 4.586838 5.037387 6.387425 7.437353 2.187445 2.820226 2.719724 3.495938 1.091210 2.816314 4.124388 4.014813 5.963643 6.340083 6.685356 5.648681 7.663148 6.487617 8.307049 7.785736 5.452039 5.030239 5.443284 4.530843 4.971420 4.491795 3.861741 2.424537 3.796276 4.343531 3.778869 1.765093 0.000000 5.255122 5.290981 8.449222 5.456235 5.328920 6.153707 8.543229 2.154314 3.090557 3.472798 2.813104 1.094419 3.341826 4.718994 4.284513 6.689533 6.754113 7.658803 5.917167 7.942481 6.463547 8.365108 7.700827 5.293602 4.490316 5.684872 4.046302 5.325702 4.518314 3.847332 3.687282 2.609628 3.808762 3.172316 1.769312 1.767239 0.000000 3.690023 2.782281 10.078415 4.924071 4.913498 8.058538 7.802883 2.929784 2.203033 2.819586 4.367746 2.908984 1.083723 4.191873 2.055358 6.321584 7.092450 7.050784 6.809939 8.346596 7.861630 9.230668 9.006629 7.349844 7.038314 7.382353 6.727347 7.072285 6.738625 3.118332 2.601565 4.655930 4.814065 5.072193 3.878985 2.278587 3.260193 0.000000 7.247091 8.555211 6.087279 2.075518 2.391997 5.731109 3.142239 5.085661 5.048668 3.969662 5.133186 6.262783 6.193392 2.538946 7.075394 1.094010 2.150397 2.094177 3.338183 2.685585 4.508005 4.043757 4.765013 6.132345 6.920373 6.230888 7.709433 7.089677 7.784750 4.894433 4.341778 6.179257 4.562601 5.116684 6.283564 6.522066 7.171466 6.559249 0.000000 7.770374 8.574090 4.502535 2.431642 3.580463 2.717696 4.372337 3.674984 4.702484 3.408401 3.551425 4.164380 5.903732 2.945038 7.142632 2.722959 2.149893 3.500194 1.080441 3.396596 2.143857 3.868685 3.381563 2.601102 3.456095 2.688760 4.189383 3.575817 4.239428 5.061391 3.608005 4.529958 3.739267 2.844597 3.602906 4.657271 5.061641 5.955156 3.643772 0.000000 9.280121 10.859270 4.503807 4.084858 4.211313 5.248217 3.967364 6.745491 7.055400 5.998608 6.300837 7.856400 8.369521 4.586956 9.277577 2.726189 2.155580 3.245325 3.403143 1.083695 3.885937 2.148682 3.379694 6.139852 7.143030 6.398757 8.231342 7.590509 8.430081 6.804847 6.456368 7.261070 5.672361 5.965241 7.623947 8.329232 8.690126 8.770275 2.521903 4.294783 0.000000 10.711245 12.432655 2.578078 5.822563 5.793442 4.477492 5.898767 7.725517 8.387929 7.418425 6.880508 8.677613 9.815209 6.189628 10.771827 4.688232 3.400682 5.261422 3.870491 2.167882 3.395922 1.082665 2.126762 5.738878 6.732023 6.274885 8.023782 7.642504 8.424266 8.134122 7.965149 7.652924 6.351113 6.278360 8.236633 9.359621 9.361780 10.227509 4.773472 4.950902 2.501063 0.000000 8.720465 9.650851 4.742556 6.045308 6.095991 2.568243 8.301913 4.652667 6.112459 5.641929 3.731086 4.516051 7.206828 5.813093 8.271226 6.468754 5.504116 7.436104 4.215134 6.196399 3.632176 5.821391 4.623924 2.137499 1.082909 3.396022 2.168554 3.872756 3.409473 6.400457 6.083911 3.781537 4.366283 2.764403 3.740012 5.467561 4.622354 7.330632 7.138737 3.963364 7.234111 6.638113 0.000000 10.250863 10.660774 4.594131 4.813854 6.301273 2.668555 5.347548 5.868764 7.096707 5.806273 5.759911 5.751396 8.105869 5.595703 9.414722 4.880319 4.104726 4.978724 2.998397 4.932848 2.922954 4.885334 3.997631 2.148439 3.401126 1.083123 3.876380 2.161774 3.407853 7.620040 5.681667 6.514896 6.189043 4.809436 4.810498 6.122838 6.540668 7.903008 5.921115 2.727086 5.889699 5.807812 4.278747 0.000000 8.865166 9.060218 7.020382 6.874970 7.275848 4.515978 9.209150 4.846663 6.308976 5.969750 4.581022 3.926234 6.966490 6.672212 8.035109 7.682239 7.076259 8.463616 5.753519 8.060453 5.554841 7.926490 6.773892 3.383900 2.146522 3.877291 1.083922 3.397300 2.153372 6.921049 6.086412 4.444603 5.567356 3.907479 3.066489 4.611399 3.799471 6.779838 8.466380 5.077198 9.075823 8.846408 2.497372 4.960241 0.000000 10.362623 10.118184 6.911383 5.796050 7.429115 4.564931 6.638558 6.011487 7.252458 6.106690 6.334327 5.292401 7.879757 6.462420 9.195906 6.376048 6.028799 6.383294 4.911214 7.113594 5.104095 7.249272 6.348590 3.383177 3.873994 2.144307 3.396701 1.083857 2.154361 8.048247 5.663544 6.915762 7.076410 5.537108 4.299909 5.361685 5.983888 7.381616 7.443335 4.161689 8.022693 8.225123 4.956541 2.485304 4.295438 0.000000 9.701725 9.303856 7.869319 6.757644 7.863315 5.246328 8.498142 5.537982 6.878873 6.185753 5.834784 4.379438 7.313856 6.956019 8.515190 7.634829 7.280412 8.013022 6.018246 8.424868 6.104010 8.491025 7.437630 3.860429 3.399985 3.400899 2.152855 2.153507 1.083596 7.726324 5.870543 6.041152 6.814813 5.172181 3.410051 4.542147 4.650993 6.799108 8.587810 5.150229 9.394833 9.486266 4.308781 4.303792 2.483130 2.482819 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5782,-.9274,-1.6145;6.7523,.4222,.7053;-5.3471,-.4165,-2.153;-.2023,-1.6862,1.2888;.6932,-2.1815,-.7307;-3.6879,1.2509,-.9162;-2.2114,-3.3678,3.358;1.6318,.8395,-.3742;2.8034,-.1183,-.2962;1.5776,-.3641,.5765;.8076,.8342,-1.6483;1.7106,2.2035,.2864;4.0823,.2394,.3409;.695,-1.5074,.2679;5.2937,-.0527,-.1321;-1.2582,-2.6284,1.0316;-2.3589,-2.0287,.1623;-1.7737,-3.0311,2.3469;-2.494,-.6442,.0716;-3.2285,-2.8703,-.525;-3.5022,-.0877,-.712;-4.2454,-2.3219,-1.3041;-4.3727,-.9481,-1.3894;-3.0249,2.1836,-.1308;-2.2537,3.136,-.7883;-3.1892,2.2183,1.2526;-1.6302,4.138,-.0463;-2.5511,3.2167,1.9848;-1.7712,4.1777,1.3399;2.8744,-.7992,-1.136;1.645,-.1257,1.6308;1.2494,1.529,-2.3687;.7601,-.1522,-2.1084;-.2132,1.1686,-1.4424;.7041,2.5804,.4851;2.254,2.1871,1.2325;2.2123,2.9141,-.3777;4.0537,.7903,1.2737;-.844,-3.5093,.5324;-1.8109,.0031,.6023;-3.1208,-3.9466,-.4601;-4.9386,-2.9445,-1.8553;-2.1606,3.0843,-1.8659;-3.8059,1.4734,1.7404;-1.0313,4.8849,-.5547;-2.6733,3.248,3.0613;-1.2821,4.9552,1.9148; 0.2025562 0.0784430 0.0673547 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= 762 RedAO= T EigKep= 1.48D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.67D-07 NBFU= 759 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= 760 758 759 760 760 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20712403497 -2150.20712403495 0.000000000015 -2150.20712403 2 2.143078502359e+03 -1.100887682129e+04 3.738638286912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14546 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 141 IRICut= 352 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.90% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.25D-14 1.00D-09 XBig12= 2.99D+02 5.84D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.25D-14 1.00D-09 XBig12= 8.37D+01 1.27D+00. 141 vectors produced by pass 2 Test12= 7.25D-14 1.00D-09 XBig12= 1.42D+00 9.55D-02. 141 vectors produced by pass 3 Test12= 7.25D-14 1.00D-09 XBig12= 1.19D-02 7.63D-03. 141 vectors produced by pass 4 Test12= 7.25D-14 1.00D-09 XBig12= 4.30D-05 3.78D-04. 134 vectors produced by pass 5 Test12= 7.25D-14 1.00D-09 XBig12= 9.42D-08 1.80D-05. 61 vectors produced by pass 6 Test12= 7.25D-14 1.00D-09 XBig12= 1.16D-10 5.25D-07. 3 vectors produced by pass 7 Test12= 7.25D-14 1.00D-09 XBig12= 1.35D-13 1.67D-08. 2 vectors produced by pass 8 Test12= 7.25D-14 1.00D-09 XBig12= 1.68D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 905 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.477 26.755 299.539 7.253 7.979 257.774 438.880 36.654 449.820 12.162 14.001 446.000 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71521.100S Tue Oct 8 00:00:02 2024 -101.57830 -101.57668 -24.70580 -19.20214 -19.19188 -19.14132 -14.33398 -10.33221 -10.30439 -10.29871 -10.28066 -10.27207 -10.26172 -10.22907 -10.22832 -10.22196 -10.21819 -10.21680 -10.21398 -10.20692 -10.20655 -10.20526 -10.20281 -10.20243 -10.20149 -10.19996 -10.19772 -10.18559 -10.17884 -9.49269 -9.49098 -7.25758 -7.25597 -7.24734 -7.24703 -7.24555 -7.24535 -1.24640 -1.14258 -1.11226 -1.05786 -0.93312 -0.93216 -0.91184 -0.90050 -0.88328 -0.84933 -0.83037 -0.79624 -0.78704 -0.77888 -0.77392 -0.76040 -0.74655 -0.71580 -0.68919 -0.67369 -0.64923 -0.63807 -0.62160 -0.61218 -0.58966 -0.58332 -0.57772 -0.56460 -0.55264 -0.53862 -0.53063 -0.52707 -0.51262 -0.50804 -0.50424 -0.49872 -0.48725 -0.48569 -0.47605 -0.47210 -0.46764 -0.46003 -0.45694 -0.45294 -0.44812 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0.68663 0.68706 0.69046 0.69091 0.69568 0.69905 0.70489 0.71077 0.71324 0.71560 0.71905 0.72007 0.72863 0.73368 0.73517 0.74172 0.74365 0.74702 0.75291 0.75475 0.75957 0.76514 0.77123 0.77576 0.77825 0.78785 0.79456 0.79987 0.80250 0.80695 0.81461 0.81766 0.82178 0.82635 0.83337 0.83766 0.84252 0.84816 0.85169 0.86099 0.86238 0.86799 0.87826 0.87990 0.88750 0.89018 0.89331 0.90045 0.90104 0.91011 0.92239 0.92272 0.92713 0.93102 0.94217 0.94555 0.94696 0.95128 0.96128 0.96500 0.96953 0.97459 0.98026 0.98895 0.99219 0.99541 1.00150 1.00475 1.01249 1.02177 1.02491 1.02765 1.03799 1.04052 1.05058 1.05642 1.06584 1.06869 1.07494 1.08627 1.09358 1.10112 1.10555 1.11303 1.12047 1.12893 1.14059 1.14281 1.15156 1.15739 1.16225 1.17895 1.18516 1.19607 1.21054 1.21567 1.21840 1.24605 1.24856 1.26665 1.28036 1.28841 1.29679 1.29957 1.31138 1.32657 1.33121 1.34511 1.35014 1.36363 1.37165 1.38901 1.40127 1.40837 1.42781 1.43123 1.43638 1.44264 1.44564 1.45187 1.45942 1.46715 1.47345 1.47785 1.48474 1.49295 1.49416 1.50213 1.50567 1.50872 1.51835 1.53019 1.54302 1.54809 1.55732 1.55789 1.56157 1.56722 1.57069 1.57161 1.58255 1.58564 1.59971 1.60528 1.61244 1.61426 1.62151 1.62784 1.63902 1.64443 1.65131 1.65447 1.66304 1.66544 1.67383 1.67666 1.68529 1.69356 1.70092 1.70407 1.71229 1.72545 1.72775 1.73649 1.74611 1.75621 1.76177 1.76520 1.77516 1.77777 1.78403 1.79711 1.79893 1.80660 1.81875 1.82059 1.82888 1.83654 1.84957 1.85120 1.86944 1.88560 1.89193 1.89590 1.89993 1.90853 1.91442 1.91682 1.92176 1.93299 1.94016 1.94682 1.95449 1.95776 1.96466 1.97424 1.97999 1.99274 1.99549 2.00558 2.00890 2.01750 2.02207 2.03135 2.04158 2.04576 2.06097 2.06241 2.07041 2.07277 2.07853 2.08944 2.09436 2.10889 2.11666 2.13186 2.14187 2.15173 2.18007 2.18193 2.18359 2.18562 2.21111 2.21479 2.23181 2.24755 2.25042 2.26260 2.26389 2.28331 2.29313 2.29620 2.30864 2.32266 2.32347 2.32851 2.34896 2.37503 2.39103 2.39366 2.41123 2.42482 2.43360 2.44267 2.44773 2.46889 2.47328 2.47660 2.49681 2.51491 2.51917 2.53573 2.54565 2.55910 2.56498 2.58644 2.58944 2.59820 2.61130 2.61736 2.63331 2.63957 2.64775 2.65624 2.66562 2.67512 2.68470 2.69682 2.70042 2.70825 2.71525 2.71952 2.73080 2.73494 2.74413 2.74785 2.75295 2.75441 2.76220 2.76572 2.77947 2.78467 2.79504 2.80888 2.81339 2.81588 2.81826 2.83465 2.83712 2.84749 2.85289 2.86335 2.86907 2.87401 2.88295 2.89868 2.90378 2.91276 2.92847 2.93012 2.93878 2.95446 2.95826 2.97261 2.97992 2.99416 3.01887 3.03208 3.04649 3.05257 3.05732 3.07171 3.07677 3.09279 3.10057 3.10651 3.10978 3.11612 3.12292 3.14402 3.14856 3.15986 3.17585 3.18854 3.20153 3.20707 3.21608 3.25822 3.28801 3.29625 3.31523 3.35176 3.35575 3.36615 3.37202 3.39717 3.41852 3.44502 3.45049 3.50004 3.53290 3.55030 3.55734 3.60955 3.63503 3.63668 3.63902 3.68055 3.69522 3.71804 3.76239 3.77099 3.77849 3.79139 3.81988 3.82801 3.85752 3.88505 3.88734 3.94625 3.96937 3.97709 3.97893 4.01612 4.01904 4.04038 4.06157 4.10652 4.12965 4.13262 4.15519 4.16580 4.18597 4.21362 4.25732 4.29725 4.30168 4.51704 4.53673 4.62449 4.81957 4.84726 4.87302 5.11431 5.12242 5.13645 5.27124 5.41303 5.43420 5.65675 5.88554 5.89042 6.33066 6.46380 6.75886 9.74513 9.77851 23.48705 23.55388 23.60764 23.74628 23.77701 23.86006 23.87037 23.89841 23.92979 23.93378 23.95409 23.96971 23.98323 23.99612 24.03042 24.05568 24.07290 24.08151 24.15950 24.16520 24.17544 24.35473 25.79397 25.85880 25.91291 26.04254 26.43137 26.53009 35.88040 49.91901 49.97237 50.02010 66.79686 215.73509 215.77053 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 Cl Cl 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 H H H H H H H H H H H H H H H H H H 0.399564 0.545510 -0.158703 0.145571 -0.150838 -0.019949 -0.233367 0.105004 0.845968 -0.349346 -0.689030 -0.615932 -0.749610 -0.638016 -0.600451 0.879331 0.446425 -0.571473 0.044520 -0.489383 -0.476058 0.337460 -0.204043 -0.379733 0.089165 -0.090678 -0.009768 -0.077815 -0.168346 0.182483 0.175910 0.153105 0.168693 0.169699 0.201000 0.127552 0.155713 0.149279 0.214700 0.176228 0.126458 0.144498 0.142240 0.146481 0.133600 0.135903 0.130480 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 Cl Cl 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 0.399564 0.545510 -0.158703 0.145571 -0.150838 -0.019949 -0.233367 0.105004 1.028451 -0.173436 -0.197533 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2707 11.7272 18.5618 25.8106 29.6095 43.4682 55.4487 59.2245 69.3572 78.0365 87.6433 109.6851 138.2844 148.9279 168.8601 175.8873 201.5230 208.4876 222.9561 237.3587 239.9595 250.0541 272.5925 279.2412 308.2731 331.0677 351.2503 353.4130 364.8538 383.6119 400.8192 423.0188 424.5264 442.3257 465.5038 468.6753 477.5543 478.6971 495.8106 533.3904 557.2818 591.5109 620.6008 628.2041 632.2492 646.4723 649.9513 665.3076 706.9519 724.0345 744.4496 752.0123 765.4875 789.6965 819.5966 827.8701 830.1394 847.0442 857.6917 864.4792 885.4012 900.8307 930.1292 944.5941 952.7157 961.9291 977.3935 983.3071 987.3156 991.6471 1004.5865 1015.6389 1018.2260 1024.1693 1043.3990 1053.9533 1084.0097 1099.2810 1114.1430 1139.7456 1142.7259 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8595,4.1304,-1.55;-5.7863,3.5125,.5683;4.7159,-2.6611,-2.0508;1.0156,1.0512,1.4783;.747,2.1732,-.4697;2.3008,-3.1425,-1.0515;3.4498,1.0148,3.7629;-1.8028,.2676,-.5094;-2.1974,1.7183,-.3205;-1.1352,1.1084,.5873;-1.0289,-.0891,-1.765;-2.7163,-.8448,-.0287;-3.492,2.1223,.2543;.2702,1.536,.4349;-4.2617,3.1163,-.1886;2.4396,1.2103,1.3527;3.0508,.1659,.424;2.9829,1.1012,2.7132;2.36,-1.0155,.1589;4.301,.396,-.1426;2.9146,-1.9792,-.6801;4.867,-.5666,-.976;4.1757,-1.7354,-1.2345;1.1564,-3.577,-.3973;.0319,-3.8227,-1.1777;1.1552,-3.8368,.9718;-1.1175,-4.3319,-.5751;-.003,-4.3335,1.5651;-1.1407,-4.5822,.796;-1.7886,2.3884,-1.0674;-1.4155,.8537,1.602;-1.7318,-.3159,-2.572;-.3773,.7192,-2.0952;-.4159,-.9786,-1.5942;-2.1391,-1.7594,.1294;-3.2238,-.6041,.9069;-3.4816,-1.0546,-.7824;-3.8669,1.5724,1.1095;2.6598,2.2097,.9661;1.3868,-1.1844,.5967;4.8364,1.3167,.058;5.8358,-.4215,-1.4371;.0754,-3.6211,-2.2408;2.0479,-3.65,1.5561;-1.9953,-4.5286,-1.1798;-.0111,-4.5358,2.6299;-2.0367,-4.974,1.2627; 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 Cyfluthrin_beta CONF16 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 791 A 762 A 762 1222 791 112 112 2977.0097321590 47 47 47 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 -0.0568241787 0.000000 2.929454 0.000000 10.950510 12.460755 0.000000 6.512977 7.290575 6.318866 0.000000 5.120290 6.749467 6.451575 2.264018 0.000000 9.544239 10.597822 2.657624 5.063426 5.568550 0.000000 9.558173 10.087079 6.993866 3.338512 5.153784 6.463833 0.000000 4.498204 5.249663 7.310778 3.536788 3.183447 5.363051 6.811829 0.000000 3.176847 4.109679 8.364649 3.742248 2.983050 6.662978 7.004271 1.515219 0.000000 4.595942 5.235759 7.443402 2.328764 2.407017 5.706250 5.578073 1.534763 1.524640 0.000000 5.085530 6.406927 6.300795 3.999897 3.154235 4.573746 7.199598 1.517436 2.592004 2.641683 0.000000 5.326728 5.363529 7.913666 4.448988 4.614900 5.612216 7.473657 1.517584 2.631357 2.587357 2.536384 0.000000 2.724445 2.700964 9.775695 4.792083 4.300620 7.935955 7.856527 2.622293 1.472919 2.587177 3.877420 3.079899 0.000000 5.265463 6.372273 6.599885 1.370928 1.204829 5.312268 4.632166 2.607273 2.587069 1.476890 3.027812 3.847383 3.811865 0.000000 1.744558 1.747745 10.837094 5.907018 5.104392 9.109442 8.916097 3.776701 2.496552 3.795856 4.817646 4.254845 1.332822 4.839809 0.000000 7.525419 8.577988 5.634989 1.438368 2.667116 4.974509 2.620561 4.728094 4.955811 3.657275 4.841390 5.719776 6.101021 2.378030 7.135538 0.000000 8.207729 9.450709 4.109643 2.457110 3.183664 3.699284 3.468096 4.943664 5.523442 4.293922 4.636902 5.872536 6.831164 3.099869 7.909016 1.525387 0.000000 8.612158 9.344207 6.313021 2.323297 4.034776 5.713754 1.152038 5.829561 6.034905 4.634464 6.129074 6.617149 7.000948 3.569132 8.060079 1.469001 2.473834 0.000000 8.251269 9.329176 3.625077 2.796313 3.628325 2.447991 4.277603 4.407121 5.336097 4.112295 4.005580 5.082718 6.640872 3.309606 7.812751 2.526942 1.393937 3.375300 0.000000 9.084046 10.581664 3.627644 3.721585 3.987008 4.165078 4.044725 6.116203 6.633953 5.531036 5.592429 7.127110 7.991738 4.228501 8.984469 2.522607 1.391738 3.223371 2.418810 0.000000 9.163661 10.364538 2.363990 4.177099 4.688821 1.366713 5.384271 5.227978 6.319310 5.247895 4.505650 5.780907 7.664208 4.537886 8.814995 3.811904 2.416383 4.583457 1.392938 2.802262 0.000000 9.926896 11.511616 2.359014 4.845006 4.973668 3.636738 5.192899 6.737977 7.453615 6.424631 5.967581 7.647329 8.866585 5.248047 9.875010 3.804261 2.407298 4.465619 2.788255 1.393448 2.427877 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6.926958 6.113660 8.093794 6.861831 6.213098 7.559396 4.861100 7.204166 4.669474 7.081774 5.932460 2.402477 1.394043 2.793389 0.000000 9.808908 9.797988 6.175714 5.480913 6.858576 3.684106 6.734768 5.358508 6.707887 5.643768 5.491564 4.698251 7.454510 5.983558 8.758490 6.061795 5.556307 6.306378 4.309364 6.618868 4.369936 6.660591 5.661226 2.401538 2.790152 1.392904 2.412979 0.000000 9.423621 9.335807 6.789269 6.070414 7.127402 4.162913 7.823123 5.065858 6.485307 5.694352 5.172910 4.138912 7.125489 6.289071 8.365147 6.832348 6.344370 7.278779 5.038069 7.434744 5.039835 7.440207 6.363247 2.776834 2.418076 2.420243 1.393952 1.395581 0.000000 2.748776 4.463258 8.293036 4.016579 2.613995 6.878565 7.256695 2.193057 1.083535 2.191762 2.683628 3.520446 2.172315 2.687452 2.723564 5.012338 5.530342 6.222368 5.504756 6.473689 6.430158 7.282735 7.253118 6.686488 6.473337 7.181761 6.771646 7.436642 7.244418 0.000000 5.161830 5.219314 7.955618 2.442288 3.272506 6.068101 5.326033 2.225252 2.248315 1.083043 3.517809 2.690071 2.781619 2.160852 4.052875 3.879633 4.670029 4.543380 4.453249 5.994308 5.655421 6.937844 6.783192 5.499429 5.629415 5.385782 5.631969 5.376294 5.502214 3.101674 0.000000 5.034022 6.399800 6.880771 5.081587 4.093853 5.153975 8.291596 2.144711 3.069853 3.516524 1.094012 2.778027 4.126862 4.059403 4.884701 5.927378 5.664101 7.222915 4.968997 6.542467 5.285387 6.793702 6.221158 4.868894 4.165577 5.769731 4.526910 6.020447 5.467536 3.095239 4.346331 0.000000 4.905012 6.644870 6.113083 3.849766 2.453639 4.813969 7.003665 2.179644 2.731393 2.814596 1.089478 3.491098 4.146068 2.736368 4.946613 4.479368 4.290105 5.878618 3.947620 5.079754 4.485633 5.514422 5.243681 4.867549 4.651665 5.701944 5.326537 6.250472 6.086597 2.415473 3.842598 1.770165 0.000000 6.161416 7.327247 5.419820 3.950903 3.542686 3.515242 6.900376 2.157203 3.474138 3.103549 1.093762 2.785814 4.742916 3.303171 5.790842 4.650756 4.171460 5.867809 3.283374 5.123063 3.595672 5.334842 4.667406 3.264377 2.909008 4.149850 3.574181 4.626739 4.384481 3.674132 3.817409 1.768361 1.770677 0.000000 6.361578 6.425532 7.249663 4.435226 4.914607 4.797942 7.220406 2.151707 3.507149 3.072697 2.758827 1.092980 4.112621 4.093566 5.327116 5.592879 5.543362 6.410481 4.560335 6.796675 5.122876 7.192357 6.460476 3.800207 3.267816 3.984668 2.856159 3.640124 3.067467 4.331237 3.085549 3.089836 3.767800 2.559256 0.000000 5.371806 4.860861 8.718802 4.586838 5.037387 6.387425 7.437353 2.187445 2.820226 2.719724 3.495938 1.091210 2.816314 4.124388 4.014813 5.963643 6.340083 6.685356 5.648681 7.663148 6.487617 8.307049 7.785736 5.452039 5.030239 5.443284 4.530843 4.971420 4.491795 3.861741 2.424537 3.796276 4.343531 3.778869 1.765093 0.000000 5.255122 5.290981 8.449222 5.456235 5.328920 6.153707 8.543229 2.154314 3.090557 3.472798 2.813104 1.094419 3.341826 4.718994 4.284513 6.689533 6.754113 7.658803 5.917167 7.942481 6.463547 8.365108 7.700827 5.293602 4.490316 5.684872 4.046302 5.325702 4.518314 3.847332 3.687282 2.609628 3.808762 3.172316 1.769312 1.767239 0.000000 3.690023 2.782281 10.078415 4.924071 4.913498 8.058538 7.802883 2.929784 2.203033 2.819586 4.367746 2.908984 1.083723 4.191873 2.055358 6.321584 7.092450 7.050784 6.809939 8.346596 7.861630 9.230668 9.006629 7.349844 7.038314 7.382353 6.727347 7.072285 6.738625 3.118332 2.601565 4.655930 4.814065 5.072193 3.878985 2.278587 3.260193 0.000000 7.247091 8.555211 6.087279 2.075518 2.391997 5.731109 3.142239 5.085661 5.048668 3.969662 5.133186 6.262783 6.193392 2.538946 7.075394 1.094010 2.150397 2.094177 3.338183 2.685585 4.508005 4.043757 4.765013 6.132345 6.920373 6.230888 7.709433 7.089677 7.784750 4.894433 4.341778 6.179257 4.562601 5.116684 6.283564 6.522066 7.171466 6.559249 0.000000 7.770374 8.574090 4.502535 2.431642 3.580463 2.717696 4.372337 3.674984 4.702484 3.408401 3.551425 4.164380 5.903732 2.945038 7.142632 2.722959 2.149893 3.500194 1.080441 3.396596 2.143857 3.868685 3.381563 2.601102 3.456095 2.688760 4.189383 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8.466380 5.077198 9.075823 8.846408 2.497372 4.960241 0.000000 10.362623 10.118184 6.911383 5.796050 7.429115 4.564931 6.638558 6.011487 7.252458 6.106690 6.334327 5.292401 7.879757 6.462420 9.195906 6.376048 6.028799 6.383294 4.911214 7.113594 5.104095 7.249272 6.348590 3.383177 3.873994 2.144307 3.396701 1.083857 2.154361 8.048247 5.663544 6.915762 7.076410 5.537108 4.299909 5.361685 5.983888 7.381616 7.443335 4.161689 8.022693 8.225123 4.956541 2.485304 4.295438 0.000000 9.701725 9.303856 7.869319 6.757644 7.863315 5.246328 8.498142 5.537982 6.878873 6.185753 5.834784 4.379438 7.313856 6.956019 8.515190 7.634829 7.280412 8.013022 6.018246 8.424868 6.104010 8.491025 7.437630 3.860429 3.399985 3.400899 2.152855 2.153507 1.083596 7.726324 5.870543 6.041152 6.814813 5.172181 3.410051 4.542147 4.650993 6.799108 8.587810 5.150229 9.394833 9.486266 4.308781 4.303792 2.483130 2.482819 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5782,-.9274,-1.6145;6.7523,.4222,.7053;-5.3471,-.4165,-2.153;-.2023,-1.6862,1.2888;.6932,-2.1815,-.7307;-3.6879,1.2509,-.9162;-2.2114,-3.3678,3.358;1.6318,.8395,-.3742;2.8034,-.1183,-.2962;1.5776,-.3641,.5765;.8076,.8342,-1.6483;1.7106,2.2035,.2864;4.0823,.2394,.3409;.695,-1.5074,.2679;5.2937,-.0527,-.1321;-1.2582,-2.6284,1.0316;-2.3589,-2.0287,.1623;-1.7737,-3.0311,2.3469;-2.494,-.6442,.0716;-3.2285,-2.8703,-.525;-3.5022,-.0877,-.712;-4.2454,-2.3219,-1.3041;-4.3727,-.9481,-1.3894;-3.0249,2.1836,-.1308;-2.2537,3.136,-.7883;-3.1892,2.2183,1.2526;-1.6302,4.138,-.0463;-2.5511,3.2167,1.9848;-1.7712,4.1777,1.3399;2.8744,-.7992,-1.136;1.645,-.1257,1.6308;1.2494,1.529,-2.3687;.7601,-.1522,-2.1084;-.2132,1.1686,-1.4424;.7041,2.5804,.4851;2.254,2.1871,1.2325;2.2123,2.9141,-.3777;4.0537,.7903,1.2737;-.844,-3.5093,.5324;-1.8109,.0031,.6023;-3.1208,-3.9466,-.4601;-4.9386,-2.9445,-1.8553;-2.1606,3.0843,-1.8659;-3.8059,1.4734,1.7404;-1.0313,4.8849,-.5547;-2.6733,3.248,3.0613;-1.2821,4.9552,1.9148; 0.2025562 0.0784430 0.0673547 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= 762 RedAO= T EigKep= 1.48D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.67D-07 NBFU= 759 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20712403487 -2150.20712403 1 2.143078502297e+03 -1.100887682172e+04 3.738638287409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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. PT396.700S Tue Oct 8 00:00:52 2024 -101.57830 -101.57668 -24.70580 -19.20214 -19.19188 -19.14132 -14.33398 -10.33221 -10.30439 -10.29871 -10.28066 -10.27207 -10.26172 -10.22907 -10.22832 -10.22196 -10.21819 -10.21680 -10.21398 -10.20692 -10.20655 -10.20526 -10.20281 -10.20243 -10.20149 -10.19996 -10.19772 -10.18559 -10.17884 -9.49269 -9.49098 -7.25758 -7.25597 -7.24734 -7.24703 -7.24555 -7.24535 -1.24640 -1.14258 -1.11226 -1.05786 -0.93312 -0.93216 -0.91184 -0.90050 -0.88328 -0.84933 -0.83037 -0.79624 -0.78704 -0.77888 -0.77392 -0.76040 -0.74655 -0.71580 -0.68919 -0.67369 -0.64923 -0.63807 -0.62160 -0.61218 -0.58966 -0.58332 -0.57772 -0.56460 -0.55264 -0.53862 -0.53063 -0.52707 -0.51262 -0.50804 -0.50424 -0.49872 -0.48725 -0.48569 -0.47605 -0.47210 -0.46764 -0.46003 -0.45694 -0.45294 -0.44812 -0.43444 -0.42843 -0.42565 -0.42140 -0.41807 -0.41415 -0.40825 -0.40363 -0.39815 -0.39430 -0.39026 -0.38561 -0.38064 -0.37454 -0.37319 -0.36790 -0.36033 -0.35484 -0.35357 -0.34477 -0.34141 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0.26359 0.26566 0.26976 0.27326 0.27598 0.27945 0.28163 0.28675 0.28711 0.28813 0.29217 0.29364 0.29891 0.30292 0.30497 0.30607 0.31017 0.31267 0.31398 0.31485 0.32023 0.32340 0.32671 0.32959 0.33748 0.33883 0.33994 0.34559 0.34807 0.35242 0.35494 0.35819 0.35982 0.36442 0.37051 0.37302 0.37862 0.38061 0.38280 0.38979 0.39240 0.39607 0.40340 0.40639 0.41016 0.41941 0.42766 0.43247 0.43700 0.44342 0.44399 0.45118 0.45496 0.46220 0.46312 0.47073 0.47580 0.48621 0.49035 0.49492 0.50104 0.50347 0.51039 0.51439 0.52170 0.52791 0.52907 0.53408 0.53970 0.54528 0.54597 0.54967 0.55527 0.55770 0.56153 0.56902 0.57312 0.57630 0.58119 0.58458 0.58872 0.59803 0.60562 0.61106 0.61610 0.62126 0.62690 0.62854 0.63107 0.63326 0.64015 0.64253 0.64823 0.65467 0.65604 0.65888 0.66786 0.67098 0.67311 0.67472 0.67764 0.68282 0.68663 0.68706 0.69046 0.69091 0.69568 0.69905 0.70489 0.71077 0.71324 0.71560 0.71905 0.72007 0.72863 0.73368 0.73517 0.74172 0.74365 0.74702 0.75291 0.75475 0.75957 0.76514 0.77123 0.77576 0.77825 0.78785 0.79456 0.79987 0.80250 0.80695 0.81461 0.81766 0.82178 0.82635 0.83337 0.83766 0.84252 0.84816 0.85169 0.86099 0.86238 0.86799 0.87826 0.87990 0.88750 0.89018 0.89331 0.90045 0.90104 0.91011 0.92239 0.92272 0.92713 0.93102 0.94217 0.94555 0.94696 0.95128 0.96128 0.96500 0.96953 0.97459 0.98026 0.98895 0.99219 0.99541 1.00150 1.00475 1.01249 1.02177 1.02491 1.02765 1.03799 1.04052 1.05058 1.05642 1.06584 1.06869 1.07494 1.08627 1.09358 1.10112 1.10555 1.11303 1.12047 1.12893 1.14059 1.14281 1.15156 1.15739 1.16225 1.17895 1.18516 1.19607 1.21054 1.21567 1.21840 1.24605 1.24856 1.26665 1.28036 1.28841 1.29679 1.29957 1.31138 1.32657 1.33121 1.34511 1.35014 1.36363 1.37165 1.38901 1.40127 1.40837 1.42781 1.43123 1.43638 1.44264 1.44564 1.45187 1.45942 1.46715 1.47345 1.47785 1.48474 1.49295 1.49416 1.50213 1.50567 1.50872 1.51835 1.53019 1.54302 1.54809 1.55732 1.55789 1.56157 1.56722 1.57069 1.57161 1.58255 1.58564 1.59971 1.60528 1.61244 1.61426 1.62151 1.62784 1.63902 1.64443 1.65131 1.65447 1.66304 1.66544 1.67383 1.67666 1.68529 1.69356 1.70092 1.70407 1.71229 1.72545 1.72775 1.73649 1.74611 1.75621 1.76177 1.76520 1.77516 1.77777 1.78403 1.79711 1.79893 1.80660 1.81875 1.82059 1.82888 1.83654 1.84957 1.85120 1.86944 1.88560 1.89193 1.89590 1.89993 1.90853 1.91442 1.91682 1.92176 1.93299 1.94016 1.94682 1.95449 1.95776 1.96466 1.97424 1.97999 1.99274 1.99549 2.00558 2.00890 2.01750 2.02207 2.03135 2.04158 2.04576 2.06097 2.06241 2.07041 2.07277 2.07853 2.08944 2.09436 2.10889 2.11666 2.13186 2.14187 2.15173 2.18007 2.18193 2.18359 2.18562 2.21111 2.21479 2.23181 2.24755 2.25042 2.26260 2.26389 2.28331 2.29313 2.29620 2.30864 2.32266 2.32347 2.32851 2.34896 2.37503 2.39103 2.39366 2.41123 2.42482 2.43360 2.44267 2.44773 2.46889 2.47328 2.47660 2.49681 2.51491 2.51917 2.53573 2.54565 2.55910 2.56498 2.58644 2.58944 2.59820 2.61130 2.61736 2.63331 2.63957 2.64775 2.65624 2.66562 2.67512 2.68470 2.69682 2.70042 2.70825 2.71525 2.71952 2.73080 2.73494 2.74413 2.74785 2.75295 2.75441 2.76220 2.76572 2.77947 2.78467 2.79504 2.80888 2.81339 2.81588 2.81826 2.83465 2.83712 2.84749 2.85289 2.86335 2.86907 2.87401 2.88295 2.89868 2.90378 2.91276 2.92847 2.93012 2.93878 2.95446 2.95826 2.97261 2.97992 2.99416 3.01887 3.03208 3.04649 3.05257 3.05732 3.07171 3.07677 3.09279 3.10057 3.10651 3.10978 3.11612 3.12292 3.14402 3.14856 3.15986 3.17585 3.18854 3.20153 3.20707 3.21608 3.25822 3.28801 3.29625 3.31523 3.35176 3.35575 3.36615 3.37202 3.39717 3.41852 3.44502 3.45049 3.50004 3.53290 3.55030 3.55734 3.60955 3.63503 3.63668 3.63902 3.68055 3.69522 3.71804 3.76239 3.77099 3.77849 3.79139 3.81988 3.82801 3.85752 3.88505 3.88734 3.94625 3.96937 3.97709 3.97893 4.01612 4.01904 4.04038 4.06157 4.10652 4.12965 4.13262 4.15519 4.16580 4.18597 4.21362 4.25732 4.29725 4.30168 4.51704 4.53673 4.62449 4.81957 4.84726 4.87302 5.11431 5.12242 5.13645 5.27124 5.41303 5.43420 5.65675 5.88554 5.89042 6.33066 6.46380 6.75886 9.74513 9.77851 23.48705 23.55388 23.60764 23.74628 23.77701 23.86006 23.87037 23.89841 23.92979 23.93378 23.95409 23.96971 23.98323 23.99612 24.03042 24.05568 24.07290 24.08151 24.15950 24.16520 24.17544 24.35473 25.79397 25.85880 25.91291 26.04254 26.43137 26.53009 35.88039 49.91901 49.97237 50.02010 66.79686 215.73509 215.77053 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 Cl Cl 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 H H H H H H H H H H H H H H H H H H 0.399564 0.545510 -0.158703 0.145571 -0.150838 -0.019949 -0.233367 0.105004 0.845968 -0.349346 -0.689030 -0.615932 -0.749610 -0.638016 -0.600451 0.879331 0.446425 -0.571473 0.044520 -0.489383 -0.476058 0.337460 -0.204043 -0.379733 0.089165 -0.090678 -0.009768 -0.077815 -0.168346 0.182483 0.175910 0.153105 0.168693 0.169699 0.201000 0.127552 0.155713 0.149279 0.214700 0.176228 0.126458 0.144498 0.142240 0.146481 0.133600 0.135903 0.130480 -0.00000 0.4769 3.3330 -0.6263 3.4247 -207.8388 -175.9567 -194.3077 5.8219 5.1730 14.2595 -15.1377 16.7444 -1.6067 5.8219 5.1730 14.2595 -14.5788 15.2661 -69.8534 2.4894 -25.6635 14.9886 47.2282 66.6474 -46.8139 -48.0617 -14621.0978 -4768.9284 -2159.3899 195.0238 57.1177 75.3621 198.2170 153.0987 266.0830 -3129.9144 -2690.1069 -1280.4488 201.7569 173.4879 -152.4468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-08T00:00:00.000 0 Wavefunction Cyfluthrin_beta CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.207124 RMSD=2.636e-09 Dipole=-0.8961438,-0.9174158,-0.4131534 Quadrupole=2.4853597,1.2265581,-3.7119178,13.9123361,-7.6921714,-4.8992827 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -3.859490843 4.1304223499 -1.5499589758 0 -5.7863184615 3.5124904681 0.5683411121 0 4.7159142829 -2.6611358908 -2.0507900525 0 1.0156227895 1.0511856303 1.4783147708 0 0.7469806705 2.1731717503 -0.4696984916 0 2.3008121874 -3.1424527839 -1.051500492 0 3.449803514 1.014826748 3.7628514642 0 -1.8028398335 0.2676087 -0.5094338761 0 -2.1974083388 1.7183032669 -0.3205202723 0 -1.1351953102 1.108355585 0.5873307316 0 -1.0288914401 -0.0890664381 -1.7649804919 0 -2.7163350059 -0.8448210127 -0.0287167484 0 -3.4919635678 2.1223502622 0.2542507343 0 0.2701941234 1.5359536376 0.4348681051 0 -4.2616533333 3.1162556093 -0.1886312741 0 2.4396394101 1.2102669278 1.3527249601 0 3.0508313253 0.1658715505 0.4240217344 0 2.9829155341 1.1012095298 2.7132104832 0 2.3600494159 -1.0154895781 0.1589454538 0 4.3009995823 0.3960473721 -0.1425772796 0 2.9146329786 -1.9791835213 -0.6801052393 0 4.866995167 -0.5666284845 -0.9760053863 0 4.1757122107 -1.7354315313 -1.2345271042 0 1.1563989209 -3.5770249418 -0.3972980311 0 0.031859621 -3.8226530419 -1.1776907414 0 1.1551949556 -3.8367645112 0.971774264 0 -1.1174776861 -4.3318510603 -0.5751161566 0 -0.0029919457 -4.3335427581 1.5650677818 0 -1.1406806984 -4.5821702337 0.7959801444 0 -1.7886357128 2.3884445289 -1.067422996 0 -1.4155263572 0.8537418402 1.6020072937 0 -1.7318123166 -0.3158970734 -2.57201952 0 -0.3773112618 0.7192280435 -2.0952317858 0 -0.415866698 -0.9786423103 -1.5941874197 0 -2.139106557 -1.7593803941 0.129379004 0 -3.2237664925 -0.6041452588 0.9068732899 0 -3.4816241577 -1.0545966496 -0.7824275359 0 -3.8668758034 1.5723922451 1.1094948586 0 2.6597602498 2.2097394774 0.9661243461 0 1.3867925209 -1.184391473 0.5966614628 0 4.8363757716 1.3166745568 0.0579521349 0 5.835753999 -0.4215291872 -1.4371079306 0 0.0754139175 -3.621081007 -2.2407820431 0 2.0478672743 -3.6500492381 1.5560940056 0 -1.9952517983 -4.528606651 -1.1798363816 0 -0.0110806367 -4.5357646014 2.629861639 0 -2.0367082591 -4.9739727491 1.2626757222 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8595,4.1304,-1.55;-5.7863,3.5125,.5683;4.7159,-2.6611,-2.0508;1.0156,1.0512,1.4783;.747,2.1732,-.4697;2.3008,-3.1425,-1.0515;3.4498,1.0148,3.7629;-1.8028,.2676,-.5094;-2.1974,1.7183,-.3205;-1.1352,1.1084,.5873;-1.0289,-.0891,-1.765;-2.7163,-.8448,-.0287;-3.492,2.1223,.2543;.2702,1.536,.4349;-4.2617,3.1163,-.1886;2.4396,1.2103,1.3527;3.0508,.1659,.424;2.9829,1.1012,2.7132;2.36,-1.0155,.1589;4.301,.396,-.1426;2.9146,-1.9792,-.6801;4.867,-.5666,-.976;4.1757,-1.7354,-1.2345;1.1564,-3.577,-.3973;.0319,-3.8227,-1.1777;1.1552,-3.8368,.9718;-1.1175,-4.3319,-.5751;-.003,-4.3335,1.5651;-1.1407,-4.5822,.796;-1.7886,2.3884,-1.0674;-1.4155,.8537,1.602;-1.7318,-.3159,-2.572;-.3773,.7192,-2.0952;-.4159,-.9786,-1.5942;-2.1391,-1.7594,.1294;-3.2238,-.6041,.9069;-3.4816,-1.0546,-.7824;-3.8669,1.5724,1.1095;2.6598,2.2097,.9661;1.3868,-1.1844,.5967;4.8364,1.3167,.058;5.8358,-.4215,-1.4371;.0754,-3.6211,-2.2408;2.0479,-3.65,1.5561;-1.9953,-4.5286,-1.1798;-.0111,-4.5358,2.6299;-2.0367,-4.974,1.2627; 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 Cyfluthrin_beta CONF16 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 791 A 762 A 762 1222 791 112 112 2977.0097321590 47 47 47 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 -0.0568241787 0.000000 2.929454 0.000000 10.950510 12.460755 0.000000 6.512977 7.290575 6.318866 0.000000 5.120290 6.749467 6.451575 2.264018 0.000000 9.544239 10.597822 2.657624 5.063426 5.568550 0.000000 9.558173 10.087079 6.993866 3.338512 5.153784 6.463833 0.000000 4.498204 5.249663 7.310778 3.536788 3.183447 5.363051 6.811829 0.000000 3.176847 4.109679 8.364649 3.742248 2.983050 6.662978 7.004271 1.515219 0.000000 4.595942 5.235759 7.443402 2.328764 2.407017 5.706250 5.578073 1.534763 1.524640 0.000000 5.085530 6.406927 6.300795 3.999897 3.154235 4.573746 7.199598 1.517436 2.592004 2.641683 0.000000 5.326728 5.363529 7.913666 4.448988 4.614900 5.612216 7.473657 1.517584 2.631357 2.587357 2.536384 0.000000 2.724445 2.700964 9.775695 4.792083 4.300620 7.935955 7.856527 2.622293 1.472919 2.587177 3.877420 3.079899 0.000000 5.265463 6.372273 6.599885 1.370928 1.204829 5.312268 4.632166 2.607273 2.587069 1.476890 3.027812 3.847383 3.811865 0.000000 1.744558 1.747745 10.837094 5.907018 5.104392 9.109442 8.916097 3.776701 2.496552 3.795856 4.817646 4.254845 1.332822 4.839809 0.000000 7.525419 8.577988 5.634989 1.438368 2.667116 4.974509 2.620561 4.728094 4.955811 3.657275 4.841390 5.719776 6.101021 2.378030 7.135538 0.000000 8.207729 9.450709 4.109643 2.457110 3.183664 3.699284 3.468096 4.943664 5.523442 4.293922 4.636902 5.872536 6.831164 3.099869 7.909016 1.525387 0.000000 8.612158 9.344207 6.313021 2.323297 4.034776 5.713754 1.152038 5.829561 6.034905 4.634464 6.129074 6.617149 7.000948 3.569132 8.060079 1.469001 2.473834 0.000000 8.251269 9.329176 3.625077 2.796313 3.628325 2.447991 4.277603 4.407121 5.336097 4.112295 4.005580 5.082718 6.640872 3.309606 7.812751 2.526942 1.393937 3.375300 0.000000 9.084046 10.581664 3.627644 3.721585 3.987008 4.165078 4.044725 6.116203 6.633953 5.531036 5.592429 7.127110 7.991738 4.228501 8.984469 2.522607 1.391738 3.223371 2.418810 0.000000 9.163661 10.364538 2.363990 4.177099 4.688821 1.366713 5.384271 5.227978 6.319310 5.247895 4.505650 5.780907 7.664208 4.537886 8.814995 3.811904 2.416383 4.583457 1.392938 2.802262 0.000000 9.926896 11.511616 2.359014 4.845006 4.973668 3.636738 5.192899 6.737977 7.453615 6.424631 5.967581 7.647329 8.866585 5.248047 9.875010 3.804261 2.407298 4.465619 2.788255 1.393448 2.427877 0.000000 9.953503 11.403205 1.347231 5.011079 5.255316 2.351267 5.750188 6.346733 7.306186 6.293809 5.484505 7.053189 8.711612 5.361148 9.788866 4.287769 2.762444 5.005390 2.399315 2.398177 1.398971 1.382319 0.000000 9.267822 9.969705 4.030265 4.995806 5.765208 1.387990 6.606940 4.852925 6.268526 5.307889 4.337269 4.753826 7.383405 5.255512 8.613875 5.256182 4.274660 5.907394 2.884379 5.073332 2.392585 4.813098 3.634374 0.000000 8.861862 9.523873 4.904263 5.637061 6.079685 2.372075 7.713139 4.532431 6.033786 5.365833 3.925528 4.211912 7.057680 5.601055 8.219547 6.126230 5.252428 6.934859 3.884228 6.090521 3.457796 5.832745 4.640177 1.390660 0.000000 9.745885 10.117258 4.816297 4.916108 6.193853 2.426551 6.049238 5.271606 6.615796 5.463323 5.128869 4.994142 7.590914 5.471526 8.890066 5.221824 4.462574 5.545877 3.173635 5.390228 3.045478 5.316493 4.290325 1.393494 2.425341 0.000000 8.948689 9.199960 6.244787 6.143597 6.767765 3.650523 8.262263 4.650706 6.151052 5.563043 4.407363 3.874826 6.926958 6.113660 8.093794 6.861831 6.213098 7.559396 4.861100 7.204166 4.669474 7.081774 5.932460 2.402477 1.394043 2.793389 0.000000 9.808908 9.797988 6.175714 5.480913 6.858576 3.684106 6.734768 5.358508 6.707887 5.643768 5.491564 4.698251 7.454510 5.983558 8.758490 6.061795 5.556307 6.306378 4.309364 6.618868 4.369936 6.660591 5.661226 2.401538 2.790152 1.392904 2.412979 0.000000 9.423621 9.335807 6.789269 6.070414 7.127402 4.162913 7.823123 5.065858 6.485307 5.694352 5.172910 4.138912 7.125489 6.289071 8.365147 6.832348 6.344370 7.278779 5.038069 7.434744 5.039835 7.440207 6.363247 2.776834 2.418076 2.420243 1.393952 1.395581 0.000000 2.748776 4.463258 8.293036 4.016579 2.613995 6.878565 7.256695 2.193057 1.083535 2.191762 2.683628 3.520446 2.172315 2.687452 2.723564 5.012338 5.530342 6.222368 5.504756 6.473689 6.430158 7.282735 7.253118 6.686488 6.473337 7.181761 6.771646 7.436642 7.244418 0.000000 5.161830 5.219314 7.955618 2.442288 3.272506 6.068101 5.326033 2.225252 2.248315 1.083043 3.517809 2.690071 2.781619 2.160852 4.052875 3.879633 4.670029 4.543380 4.453249 5.994308 5.655421 6.937844 6.783192 5.499429 5.629415 5.385782 5.631969 5.376294 5.502214 3.101674 0.000000 5.034022 6.399800 6.880771 5.081587 4.093853 5.153975 8.291596 2.144711 3.069853 3.516524 1.094012 2.778027 4.126862 4.059403 4.884701 5.927378 5.664101 7.222915 4.968997 6.542467 5.285387 6.793702 6.221158 4.868894 4.165577 5.769731 4.526910 6.020447 5.467536 3.095239 4.346331 0.000000 4.905012 6.644870 6.113083 3.849766 2.453639 4.813969 7.003665 2.179644 2.731393 2.814596 1.089478 3.491098 4.146068 2.736368 4.946613 4.479368 4.290105 5.878618 3.947620 5.079754 4.485633 5.514422 5.243681 4.867549 4.651665 5.701944 5.326537 6.250472 6.086597 2.415473 3.842598 1.770165 0.000000 6.161416 7.327247 5.419820 3.950903 3.542686 3.515242 6.900376 2.157203 3.474138 3.103549 1.093762 2.785814 4.742916 3.303171 5.790842 4.650756 4.171460 5.867809 3.283374 5.123063 3.595672 5.334842 4.667406 3.264377 2.909008 4.149850 3.574181 4.626739 4.384481 3.674132 3.817409 1.768361 1.770677 0.000000 6.361578 6.425532 7.249663 4.435226 4.914607 4.797942 7.220406 2.151707 3.507149 3.072697 2.758827 1.092980 4.112621 4.093566 5.327116 5.592879 5.543362 6.410481 4.560335 6.796675 5.122876 7.192357 6.460476 3.800207 3.267816 3.984668 2.856159 3.640124 3.067467 4.331237 3.085549 3.089836 3.767800 2.559256 0.000000 5.371806 4.860861 8.718802 4.586838 5.037387 6.387425 7.437353 2.187445 2.820226 2.719724 3.495938 1.091210 2.816314 4.124388 4.014813 5.963643 6.340083 6.685356 5.648681 7.663148 6.487617 8.307049 7.785736 5.452039 5.030239 5.443284 4.530843 4.971420 4.491795 3.861741 2.424537 3.796276 4.343531 3.778869 1.765093 0.000000 5.255122 5.290981 8.449222 5.456235 5.328920 6.153707 8.543229 2.154314 3.090557 3.472798 2.813104 1.094419 3.341826 4.718994 4.284513 6.689533 6.754113 7.658803 5.917167 7.942481 6.463547 8.365108 7.700827 5.293602 4.490316 5.684872 4.046302 5.325702 4.518314 3.847332 3.687282 2.609628 3.808762 3.172316 1.769312 1.767239 0.000000 3.690023 2.782281 10.078415 4.924071 4.913498 8.058538 7.802883 2.929784 2.203033 2.819586 4.367746 2.908984 1.083723 4.191873 2.055358 6.321584 7.092450 7.050784 6.809939 8.346596 7.861630 9.230668 9.006629 7.349844 7.038314 7.382353 6.727347 7.072285 6.738625 3.118332 2.601565 4.655930 4.814065 5.072193 3.878985 2.278587 3.260193 0.000000 7.247091 8.555211 6.087279 2.075518 2.391997 5.731109 3.142239 5.085661 5.048668 3.969662 5.133186 6.262783 6.193392 2.538946 7.075394 1.094010 2.150397 2.094177 3.338183 2.685585 4.508005 4.043757 4.765013 6.132345 6.920373 6.230888 7.709433 7.089677 7.784750 4.894433 4.341778 6.179257 4.562601 5.116684 6.283564 6.522066 7.171466 6.559249 0.000000 7.770374 8.574090 4.502535 2.431642 3.580463 2.717696 4.372337 3.674984 4.702484 3.408401 3.551425 4.164380 5.903732 2.945038 7.142632 2.722959 2.149893 3.500194 1.080441 3.396596 2.143857 3.868685 3.381563 2.601102 3.456095 2.688760 4.189383 3.575817 4.239428 5.061391 3.608005 4.529958 3.739267 2.844597 3.602906 4.657271 5.061641 5.955156 3.643772 0.000000 9.280121 10.859270 4.503807 4.084858 4.211313 5.248217 3.967364 6.745491 7.055400 5.998608 6.300837 7.856400 8.369521 4.586956 9.277577 2.726189 2.155580 3.245325 3.403143 1.083695 3.885937 2.148682 3.379694 6.139852 7.143030 6.398757 8.231342 7.590509 8.430081 6.804847 6.456368 7.261070 5.672361 5.965241 7.623947 8.329232 8.690126 8.770275 2.521903 4.294783 0.000000 10.711245 12.432655 2.578078 5.822563 5.793442 4.477492 5.898767 7.725517 8.387929 7.418425 6.880508 8.677613 9.815209 6.189628 10.771827 4.688232 3.400682 5.261422 3.870491 2.167882 3.395922 1.082665 2.126762 5.738878 6.732023 6.274885 8.023782 7.642504 8.424266 8.134122 7.965149 7.652924 6.351113 6.278360 8.236633 9.359621 9.361780 10.227509 4.773472 4.950902 2.501063 0.000000 8.720465 9.650851 4.742556 6.045308 6.095991 2.568243 8.301913 4.652667 6.112459 5.641929 3.731086 4.516051 7.206828 5.813093 8.271226 6.468754 5.504116 7.436104 4.215134 6.196399 3.632176 5.821391 4.623924 2.137499 1.082909 3.396022 2.168554 3.872756 3.409473 6.400457 6.083911 3.781537 4.366283 2.764403 3.740012 5.467561 4.622354 7.330632 7.138737 3.963364 7.234111 6.638113 0.000000 10.250863 10.660774 4.594131 4.813854 6.301273 2.668555 5.347548 5.868764 7.096707 5.806273 5.759911 5.751396 8.105869 5.595703 9.414722 4.880319 4.104726 4.978724 2.998397 4.932848 2.922954 4.885334 3.997631 2.148439 3.401126 1.083123 3.876380 2.161774 3.407853 7.620040 5.681667 6.514896 6.189043 4.809436 4.810498 6.122838 6.540668 7.903008 5.921115 2.727086 5.889699 5.807812 4.278747 0.000000 8.865166 9.060218 7.020382 6.874970 7.275848 4.515978 9.209150 4.846663 6.308976 5.969750 4.581022 3.926234 6.966490 6.672212 8.035109 7.682239 7.076259 8.463616 5.753519 8.060453 5.554841 7.926490 6.773892 3.383900 2.146522 3.877291 1.083922 3.397300 2.153372 6.921049 6.086412 4.444603 5.567356 3.907479 3.066489 4.611399 3.799471 6.779838 8.466380 5.077198 9.075823 8.846408 2.497372 4.960241 0.000000 10.362623 10.118184 6.911383 5.796050 7.429115 4.564931 6.638558 6.011487 7.252458 6.106690 6.334327 5.292401 7.879757 6.462420 9.195906 6.376048 6.028799 6.383294 4.911214 7.113594 5.104095 7.249272 6.348590 3.383177 3.873994 2.144307 3.396701 1.083857 2.154361 8.048247 5.663544 6.915762 7.076410 5.537108 4.299909 5.361685 5.983888 7.381616 7.443335 4.161689 8.022693 8.225123 4.956541 2.485304 4.295438 0.000000 9.701725 9.303856 7.869319 6.757644 7.863315 5.246328 8.498142 5.537982 6.878873 6.185753 5.834784 4.379438 7.313856 6.956019 8.515190 7.634829 7.280412 8.013022 6.018246 8.424868 6.104010 8.491025 7.437630 3.860429 3.399985 3.400899 2.152855 2.153507 1.083596 7.726324 5.870543 6.041152 6.814813 5.172181 3.410051 4.542147 4.650993 6.799108 8.587810 5.150229 9.394833 9.486266 4.308781 4.303792 2.483130 2.482819 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5782,-.9274,-1.6145;6.7523,.4222,.7053;-5.3471,-.4165,-2.153;-.2023,-1.6862,1.2888;.6932,-2.1815,-.7307;-3.6879,1.2509,-.9162;-2.2114,-3.3678,3.358;1.6318,.8395,-.3742;2.8034,-.1183,-.2962;1.5776,-.3641,.5765;.8076,.8342,-1.6483;1.7106,2.2035,.2864;4.0823,.2394,.3409;.695,-1.5074,.2679;5.2937,-.0527,-.1321;-1.2582,-2.6284,1.0316;-2.3589,-2.0287,.1623;-1.7737,-3.0311,2.3469;-2.494,-.6442,.0716;-3.2285,-2.8703,-.525;-3.5022,-.0877,-.712;-4.2454,-2.3219,-1.3041;-4.3727,-.9481,-1.3894;-3.0249,2.1836,-.1308;-2.2537,3.136,-.7883;-3.1892,2.2183,1.2526;-1.6302,4.138,-.0463;-2.5511,3.2167,1.9848;-1.7712,4.1777,1.3399;2.8744,-.7992,-1.136;1.645,-.1257,1.6308;1.2494,1.529,-2.3687;.7601,-.1522,-2.1084;-.2132,1.1686,-1.4424;.7041,2.5804,.4851;2.254,2.1871,1.2325;2.2123,2.9141,-.3777;4.0537,.7903,1.2737;-.844,-3.5093,.5324;-1.8109,.0031,.6023;-3.1208,-3.9466,-.4601;-4.9386,-2.9445,-1.8553;-2.1606,3.0843,-1.8659;-3.8059,1.4734,1.7404;-1.0313,4.8849,-.5547;-2.6733,3.248,3.0613;-1.2821,4.9552,1.9148; 0.2025562 0.0784430 0.0673547 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= 762 RedAO= T EigKep= 1.48D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.67D-07 NBFU= 759 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20712403486 -2150.20712403 1 2.143078502297e+03 -1.100887682172e+04 3.738638287409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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 4.6691 265.54 0.0358 0.000 110 114 -0.10670 112 113 0.66992 -2150.03553837 2 Singlet-A 4.9714 249.40 0.0679 0.000 109 113 0.15943 109 117 -0.11482 112 114 0.47122 112 115 -0.32253 112 116 0.30512 3 Singlet-A 5.1187 242.22 0.0322 0.000 110 113 0.12008 111 113 0.15912 112 114 0.46236 112 115 0.31829 112 116 -0.28960 112 118 0.11246 4 Singlet-A 5.1354 241.43 0.0455 0.000 111 113 0.60666 111 114 0.17142 111 115 0.17923 111 118 0.15945 112 115 -0.15102 5 Singlet-A 5.1576 240.39 0.0644 0.000 112 115 0.46360 112 116 0.44556 112 117 0.17993 6 Singlet-A 5.2941 234.19 0.0835 0.000 111 113 -0.30357 111 114 0.42455 111 115 0.33565 111 118 0.27119 111 119 -0.12785 7 Singlet-A 5.3764 230.61 0.0088 0.000 109 113 -0.19595 110 113 0.48365 110 116 -0.10464 112 115 -0.13494 112 116 0.13732 112 117 0.33267 8 Singlet-A 5.4130 229.05 0.0222 0.000 111 114 0.34104 111 118 -0.22820 111 119 0.51637 111 120 -0.21262 9 Singlet-A 5.4533 227.35 0.0398 0.000 111 114 -0.34178 111 115 0.51059 111 119 0.21925 112 117 0.16858 10 Singlet-A 5.4866 225.98 0.0045 0.000 108 114 0.20205 108 115 -0.13419 109 113 0.24718 110 114 0.15193 110 115 -0.13464 110 116 0.12388 111 114 0.12992 111 115 -0.16610 112 116 -0.19738 112 117 0.43925 PT27341.600S Tue Oct 8 00:58:00 2024 -101.57830 -101.57668 -24.70580 -19.20214 -19.19188 -19.14132 -14.33398 -10.33221 -10.30439 -10.29871 -10.28066 -10.27207 -10.26172 -10.22907 -10.22832 -10.22196 -10.21819 -10.21680 -10.21398 -10.20692 -10.20655 -10.20526 -10.20281 -10.20243 -10.20149 -10.19996 -10.19772 -10.18559 -10.17884 -9.49269 -9.49098 -7.25758 -7.25597 -7.24734 -7.24703 -7.24555 -7.24535 -1.24640 -1.14258 -1.11226 -1.05786 -0.93312 -0.93216 -0.91184 -0.90050 -0.88328 -0.84933 -0.83037 -0.79624 -0.78704 -0.77888 -0.77392 -0.76040 -0.74655 -0.71580 -0.68919 -0.67369 -0.64923 -0.63807 -0.62160 -0.61218 -0.58966 -0.58332 -0.57772 -0.56460 -0.55264 -0.53862 -0.53063 -0.52707 -0.51262 -0.50804 -0.50424 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0.64015 0.64253 0.64823 0.65467 0.65604 0.65888 0.66786 0.67098 0.67311 0.67472 0.67764 0.68282 0.68663 0.68706 0.69046 0.69091 0.69568 0.69905 0.70489 0.71077 0.71324 0.71560 0.71905 0.72007 0.72863 0.73368 0.73517 0.74172 0.74365 0.74702 0.75291 0.75475 0.75957 0.76514 0.77123 0.77576 0.77825 0.78785 0.79456 0.79987 0.80250 0.80695 0.81461 0.81766 0.82178 0.82635 0.83337 0.83766 0.84252 0.84816 0.85169 0.86099 0.86238 0.86799 0.87826 0.87990 0.88750 0.89018 0.89331 0.90045 0.90104 0.91011 0.92239 0.92272 0.92713 0.93102 0.94217 0.94555 0.94696 0.95128 0.96128 0.96500 0.96953 0.97459 0.98026 0.98895 0.99219 0.99541 1.00150 1.00475 1.01249 1.02177 1.02491 1.02765 1.03799 1.04052 1.05058 1.05642 1.06584 1.06869 1.07494 1.08627 1.09358 1.10112 1.10555 1.11303 1.12047 1.12893 1.14059 1.14281 1.15156 1.15739 1.16225 1.17895 1.18516 1.19607 1.21054 1.21567 1.21840 1.24605 1.24856 1.26665 1.28036 1.28841 1.29679 1.29957 1.31138 1.32657 1.33121 1.34511 1.35014 1.36363 1.37165 1.38901 1.40127 1.40837 1.42781 1.43123 1.43638 1.44264 1.44564 1.45187 1.45942 1.46715 1.47345 1.47785 1.48474 1.49295 1.49416 1.50213 1.50567 1.50872 1.51835 1.53019 1.54302 1.54809 1.55732 1.55789 1.56157 1.56722 1.57069 1.57161 1.58255 1.58564 1.59971 1.60528 1.61244 1.61426 1.62151 1.62784 1.63902 1.64443 1.65131 1.65447 1.66304 1.66544 1.67383 1.67666 1.68529 1.69356 1.70092 1.70407 1.71229 1.72545 1.72775 1.73649 1.74611 1.75621 1.76177 1.76520 1.77516 1.77777 1.78403 1.79711 1.79893 1.80660 1.81875 1.82059 1.82888 1.83654 1.84957 1.85120 1.86944 1.88560 1.89193 1.89590 1.89993 1.90853 1.91442 1.91682 1.92176 1.93299 1.94016 1.94682 1.95449 1.95776 1.96466 1.97424 1.97999 1.99274 1.99549 2.00558 2.00890 2.01750 2.02207 2.03135 2.04158 2.04576 2.06097 2.06241 2.07041 2.07277 2.07853 2.08944 2.09436 2.10889 2.11666 2.13186 2.14187 2.15173 2.18007 2.18193 2.18359 2.18562 2.21111 2.21479 2.23181 2.24755 2.25042 2.26260 2.26389 2.28331 2.29313 2.29620 2.30864 2.32266 2.32347 2.32851 2.34896 2.37503 2.39103 2.39366 2.41123 2.42482 2.43360 2.44267 2.44773 2.46889 2.47328 2.47660 2.49681 2.51491 2.51917 2.53573 2.54565 2.55910 2.56498 2.58644 2.58944 2.59820 2.61130 2.61736 2.63331 2.63957 2.64775 2.65624 2.66562 2.67512 2.68470 2.69682 2.70042 2.70825 2.71525 2.71952 2.73080 2.73494 2.74413 2.74785 2.75295 2.75441 2.76220 2.76572 2.77947 2.78467 2.79504 2.80888 2.81339 2.81588 2.81826 2.83465 2.83712 2.84749 2.85289 2.86335 2.86907 2.87401 2.88295 2.89868 2.90378 2.91276 2.92847 2.93012 2.93878 2.95446 2.95826 2.97261 2.97992 2.99416 3.01887 3.03208 3.04649 3.05257 3.05732 3.07171 3.07677 3.09279 3.10057 3.10651 3.10978 3.11612 3.12292 3.14402 3.14856 3.15986 3.17585 3.18854 3.20153 3.20707 3.21608 3.25822 3.28801 3.29625 3.31523 3.35176 3.35575 3.36615 3.37202 3.39717 3.41852 3.44502 3.45049 3.50004 3.53290 3.55030 3.55734 3.60955 3.63503 3.63668 3.63902 3.68055 3.69522 3.71804 3.76239 3.77099 3.77849 3.79139 3.81988 3.82801 3.85752 3.88505 3.88734 3.94625 3.96937 3.97709 3.97893 4.01612 4.01904 4.04038 4.06157 4.10652 4.12965 4.13262 4.15519 4.16580 4.18597 4.21362 4.25732 4.29725 4.30168 4.51704 4.53673 4.62449 4.81957 4.84726 4.87302 5.11431 5.12242 5.13645 5.27124 5.41303 5.43420 5.65675 5.88554 5.89042 6.33066 6.46380 6.75886 9.74513 9.77851 23.48705 23.55388 23.60764 23.74628 23.77701 23.86006 23.87037 23.89841 23.92979 23.93378 23.95409 23.96971 23.98323 23.99612 24.03042 24.05568 24.07290 24.08151 24.15950 24.16520 24.17544 24.35473 25.79397 25.85880 25.91291 26.04254 26.43137 26.53009 35.88039 49.91901 49.97237 50.02010 66.79686 215.73509 215.77053 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 Cl Cl 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 H H H H H H H H H H H H H H H H H H 0.399564 0.545510 -0.158703 0.145571 -0.150838 -0.019949 -0.233367 0.105004 0.845968 -0.349346 -0.689030 -0.615932 -0.749610 -0.638016 -0.600451 0.879331 0.446425 -0.571473 0.044520 -0.489383 -0.476058 0.337460 -0.204043 -0.379733 0.089165 -0.090678 -0.009768 -0.077815 -0.168346 0.182483 0.175910 0.153105 0.168693 0.169699 0.201000 0.127552 0.155713 0.149279 0.214700 0.176228 0.126458 0.144498 0.142240 0.146481 0.133600 0.135903 0.130480 -0.00000 0.4769 3.3330 -0.6263 3.4247 -207.8388 -175.9567 -194.3077 5.8219 5.1730 14.2595 -15.1377 16.7444 -1.6067 5.8219 5.1730 14.2595 -14.5788 15.2661 -69.8534 2.4894 -25.6635 14.9886 47.2282 66.6474 -46.8139 -48.0617 -14621.0978 -4768.9284 -2159.3899 195.0238 57.1177 75.3621 198.2170 153.0987 266.0830 -3129.9144 -2690.1069 -1280.4488 201.7569 173.4879 -152.4468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Cyfluthrin_beta CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.207124 RMSD=3.822e-09 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -3.859490843 4.1304223499 -1.5499589758 0 -5.7863184615 3.5124904681 0.5683411121 0 4.7159142829 -2.6611358908 -2.0507900525 0 1.0156227895 1.0511856303 1.4783147708 0 0.7469806705 2.1731717503 -0.4696984916 0 2.3008121874 -3.1424527839 -1.051500492 0 3.449803514 1.014826748 3.7628514642 0 -1.8028398335 0.2676087 -0.5094338761 0 -2.1974083388 1.7183032669 -0.3205202723 0 -1.1351953102 1.108355585 0.5873307316 0 -1.0288914401 -0.0890664381 -1.7649804919 0 -2.7163350059 -0.8448210127 -0.0287167484 0 -3.4919635678 2.1223502622 0.2542507343 0 0.2701941234 1.5359536376 0.4348681051 0 -4.2616533333 3.1162556093 -0.1886312741 0 2.4396394101 1.2102669278 1.3527249601 0 3.0508313253 0.1658715505 0.4240217344 0 2.9829155341 1.1012095298 2.7132104832 0 2.3600494159 -1.0154895781 0.1589454538 0 4.3009995823 0.3960473721 -0.1425772796 0 2.9146329786 -1.9791835213 -0.6801052393 0 4.866995167 -0.5666284845 -0.9760053863 0 4.1757122107 -1.7354315313 -1.2345271042 0 1.1563989209 -3.5770249418 -0.3972980311 0 0.031859621 -3.8226530419 -1.1776907414 0 1.1551949556 -3.8367645112 0.971774264 0 -1.1174776861 -4.3318510603 -0.5751161566 0 -0.0029919457 -4.3335427581 1.5650677818 0 -1.1406806984 -4.5821702337 0.7959801444 0 -1.7886357128 2.3884445289 -1.067422996 0 -1.4155263572 0.8537418402 1.6020072937 0 -1.7318123166 -0.3158970734 -2.57201952 0 -0.3773112618 0.7192280435 -2.0952317858 0 -0.415866698 -0.9786423103 -1.5941874197 0 -2.139106557 -1.7593803941 0.129379004 0 -3.2237664925 -0.6041452588 0.9068732899 0 -3.4816241577 -1.0545966496 -0.7824275359 0 -3.8668758034 1.5723922451 1.1094948586 0 2.6597602498 2.2097394774 0.9661243461 0 1.3867925209 -1.184391473 0.5966614628 0 4.8363757716 1.3166745568 0.0579521349 0 5.835753999 -0.4215291872 -1.4371079306 0 0.0754139175 -3.621081007 -2.2407820431 0 2.0478672743 -3.6500492381 1.5560940056 0 -1.9952517983 -4.528606651 -1.1798363816 0 -0.0110806367 -4.5357646014 2.629861639 0 -2.0367082591 -4.9739727491 1.2626757222 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8595,4.1304,-1.55;-5.7863,3.5125,.5683;4.7159,-2.6611,-2.0508;1.0156,1.0512,1.4783;.747,2.1732,-.4697;2.3008,-3.1425,-1.0515;3.4498,1.0148,3.7629;-1.8028,.2676,-.5094;-2.1974,1.7183,-.3205;-1.1352,1.1084,.5873;-1.0289,-.0891,-1.765;-2.7163,-.8448,-.0287;-3.492,2.1223,.2543;.2702,1.536,.4349;-4.2617,3.1163,-.1886;2.4396,1.2103,1.3527;3.0508,.1659,.424;2.9829,1.1012,2.7132;2.36,-1.0155,.1589;4.301,.396,-.1426;2.9146,-1.9792,-.6801;4.867,-.5666,-.976;4.1757,-1.7354,-1.2345;1.1564,-3.577,-.3973;.0319,-3.8227,-1.1777;1.1552,-3.8368,.9718;-1.1175,-4.3319,-.5751;-.003,-4.3335,1.5651;-1.1407,-4.5822,.796;-1.7886,2.3884,-1.0674;-1.4155,.8537,1.602;-1.7318,-.3159,-2.572;-.3773,.7192,-2.0952;-.4159,-.9786,-1.5942;-2.1391,-1.7594,.1294;-3.2238,-.6041,.9069;-3.4816,-1.0546,-.7824;-3.8669,1.5724,1.1095;2.6598,2.2097,.9661;1.3868,-1.1844,.5967;4.8364,1.3167,.058;5.8358,-.4215,-1.4371;.0754,-3.6211,-2.2408;2.0479,-3.65,1.5561;-1.9953,-4.5286,-1.1798;-.0111,-4.5358,2.6299;-2.0367,-4.974,1.2627; 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 Cyfluthrin_beta CONF16 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 1483 A 1309 A 1309 1914 1483 112 112 2977.0097321590 47 47 47 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 -0.0568241787 0.000000 2.929454 0.000000 10.950510 12.460755 0.000000 6.512977 7.290575 6.318866 0.000000 5.120290 6.749467 6.451575 2.264018 0.000000 9.544239 10.597822 2.657624 5.063426 5.568550 0.000000 9.558173 10.087079 6.993866 3.338512 5.153784 6.463833 0.000000 4.498204 5.249663 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6.779838 8.466380 5.077198 9.075823 8.846408 2.497372 4.960241 0.000000 10.362623 10.118184 6.911383 5.796050 7.429115 4.564931 6.638558 6.011487 7.252458 6.106690 6.334327 5.292401 7.879757 6.462420 9.195906 6.376048 6.028799 6.383294 4.911214 7.113594 5.104095 7.249272 6.348590 3.383177 3.873994 2.144307 3.396701 1.083857 2.154361 8.048247 5.663544 6.915762 7.076410 5.537108 4.299909 5.361685 5.983888 7.381616 7.443335 4.161689 8.022693 8.225123 4.956541 2.485304 4.295438 0.000000 9.701725 9.303856 7.869319 6.757644 7.863315 5.246328 8.498142 5.537982 6.878873 6.185753 5.834784 4.379438 7.313856 6.956019 8.515190 7.634829 7.280412 8.013022 6.018246 8.424868 6.104010 8.491025 7.437630 3.860429 3.399985 3.400899 2.152855 2.153507 1.083596 7.726324 5.870543 6.041152 6.814813 5.172181 3.410051 4.542147 4.650993 6.799108 8.587810 5.150229 9.394833 9.486266 4.308781 4.303792 2.483130 2.482819 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5782,-.9274,-1.6145;6.7523,.4222,.7053;-5.3471,-.4165,-2.153;-.2023,-1.6862,1.2888;.6932,-2.1815,-.7307;-3.6879,1.2509,-.9162;-2.2114,-3.3678,3.358;1.6318,.8395,-.3742;2.8034,-.1183,-.2962;1.5776,-.3641,.5765;.8076,.8342,-1.6483;1.7106,2.2035,.2864;4.0823,.2394,.3409;.695,-1.5074,.2679;5.2937,-.0527,-.1321;-1.2582,-2.6284,1.0316;-2.3589,-2.0287,.1623;-1.7737,-3.0311,2.3469;-2.494,-.6442,.0716;-3.2285,-2.8703,-.525;-3.5022,-.0877,-.712;-4.2454,-2.3219,-1.3041;-4.3727,-.9481,-1.3894;-3.0249,2.1836,-.1308;-2.2537,3.136,-.7883;-3.1892,2.2183,1.2526;-1.6302,4.138,-.0463;-2.5511,3.2167,1.9848;-1.7712,4.1777,1.3399;2.8744,-.7992,-1.136;1.645,-.1257,1.6308;1.2494,1.529,-2.3687;.7601,-.1522,-2.1084;-.2132,1.1686,-1.4424;.7041,2.5804,.4851;2.254,2.1871,1.2325;2.2123,2.9141,-.3777;4.0537,.7903,1.2737;-.844,-3.5093,.5324;-1.8109,.0031,.6023;-3.1208,-3.9466,-.4601;-4.9386,-2.9445,-1.8553;-2.1606,3.0843,-1.8659;-3.8059,1.4734,1.7404;-1.0313,4.8849,-.5547;-2.6733,3.248,3.0613;-1.2821,4.9552,1.9148; 0.2025562 0.0784430 0.0673547 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= 1309 RedAO= T EigKep= 1.37D-06 NBF= 1309 NBsUse= 1303 1.00D-06 EigRej= 8.94D-07 NBFU= 1303 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= 1412 1407 1410 1410 1412 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.21203929957 -2150.30340451710 -0.091365217535 -2150.30297281910 0.000431698006 -2150.30404916580 -0.001076346704 -2150.30409942517 -0.000050259367 -2150.30410760680 -0.000008181634 -2150.30411000487 -0.000002398066 -2150.30411024231 -0.000000237444 -2150.30411027241 -0.000000030092 -2150.30411027401 -0.000000001610 -2150.30411027424 -0.000000000228 -2150.30411027424 0.000000000005 -2150.30411027402 0.000000000216 -2150.30411027 13 2.142650713545e+03 -1.100908165528e+04 3.739173923484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320197082 LenY= 11317996310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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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 Cl Cl 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 H H H H H H H H H H H H H H H H H H -0.307526 -0.276907 -0.533894 -0.515362 -0.707352 -0.833467 -1.107485 0.562477 0.075387 -0.182305 -0.755020 -0.672956 0.479934 0.502659 -0.372589 0.950611 0.439046 0.742644 -0.523688 -0.284005 0.277889 -0.137129 0.218612 0.693127 -0.229703 -0.128785 -0.021448 -0.084899 -0.388894 0.175304 0.130860 0.143455 0.181585 0.296027 0.314670 0.146053 0.152648 0.162576 0.179667 0.240324 0.142997 0.150894 0.157493 0.147334 0.126483 0.137588 0.135065 -0.00000 0.4137 3.3779 -0.7468 3.4841 -205.7679 -176.0957 -193.6950 4.9564 5.5521 14.0136 -13.9151 15.7572 -1.8421 4.9564 5.5521 14.0136 -15.8593 15.5402 -70.8554 3.7499 -23.9525 10.6757 46.5446 65.8043 -47.3158 -47.4354 -14500.1608 -4774.1258 -2155.5379 173.1442 63.3160 65.9674 196.6113 157.9829 263.1861 -3120.2900 -2676.6037 -1281.0541 195.3140 172.9107 -152.9075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-08T00:00:00.000 0 Single Point Cyfluthrin_beta CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3041103 RMSD=1.816e-09 Dipole=-0.8824665,-0.9415822,-0.4622093 Quadrupole=2.241485,1.6147756,-3.8562606,12.9248418,-7.9173393,-4.6104222 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -3.859490843 4.1304223499 -1.5499589758 0 -5.7863184615 3.5124904681 0.5683411121 0 4.7159142829 -2.6611358908 -2.0507900525 0 1.0156227895 1.0511856303 1.4783147708 0 0.7469806705 2.1731717503 -0.4696984916 0 2.3008121874 -3.1424527839 -1.051500492 0 3.449803514 1.014826748 3.7628514642 0 -1.8028398335 0.2676087 -0.5094338761 0 -2.1974083388 1.7183032669 -0.3205202723 0 -1.1351953102 1.108355585 0.5873307316 0 -1.0288914401 -0.0890664381 -1.7649804919 0 -2.7163350059 -0.8448210127 -0.0287167484 0 -3.4919635678 2.1223502622 0.2542507343 0 0.2701941234 1.5359536376 0.4348681051 0 -4.2616533333 3.1162556093 -0.1886312741 0 2.4396394101 1.2102669278 1.3527249601 0 3.0508313253 0.1658715505 0.4240217344 0 2.9829155341 1.1012095298 2.7132104832 0 2.3600494159 -1.0154895781 0.1589454538 0 4.3009995823 0.3960473721 -0.1425772796 0 2.9146329786 -1.9791835213 -0.6801052393 0 4.866995167 -0.5666284845 -0.9760053863 0 4.1757122107 -1.7354315313 -1.2345271042 0 1.1563989209 -3.5770249418 -0.3972980311 0 0.031859621 -3.8226530419 -1.1776907414 0 1.1551949556 -3.8367645112 0.971774264 0 -1.1174776861 -4.3318510603 -0.5751161566 0 -0.0029919457 -4.3335427581 1.5650677818 0 -1.1406806984 -4.5821702337 0.7959801444 0 -1.7886357128 2.3884445289 -1.067422996 0 -1.4155263572 0.8537418402 1.6020072937 0 -1.7318123166 -0.3158970734 -2.57201952 0 -0.3773112618 0.7192280435 -2.0952317858 0 -0.415866698 -0.9786423103 -1.5941874197 0 -2.139106557 -1.7593803941 0.129379004 0 -3.2237664925 -0.6041452588 0.9068732899 0 -3.4816241577 -1.0545966496 -0.7824275359 0 -3.8668758034 1.5723922451 1.1094948586 0 2.6597602498 2.2097394774 0.9661243461 0 1.3867925209 -1.184391473 0.5966614628 0 4.8363757716 1.3166745568 0.0579521349 0 5.835753999 -0.4215291872 -1.4371079306 0 0.0754139175 -3.621081007 -2.2407820431 0 2.0478672743 -3.6500492381 1.5560940056 0 -1.9952517983 -4.528606651 -1.1798363816 0 -0.0110806367 -4.5357646014 2.629861639 0 -2.0367082591 -4.9739727491 1.2626757222