Gaussian 16 GINC-DEPAZ01 ALCAMI Optimization Cyfluthrin_beta CONF28 octanol EM64L-G16RevC.01 17-Sep-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 scrf=(smd,Solvent=n-Octanol) 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:-2.3823,-.6819,1.5391;-4.4201,-1.1137,-.4548;3.4943,-3.0881,-.6727;1.0729,2.5853,.1432;1.2936,2.4366,-2.0713;1.4792,-2.4173,.9924;3.0532,3.0025,2.7454;-1.8149,3.4257,-.3199;-1.7502,1.9447,-.0905;-.8867,2.5861,-1.1721;-1.2905,4.3372,.7653;-2.9939,4.0214,-1.0532;-2.8121,1.0234,-.5103;.5831,2.5385,-1.1038;-3.1434,-.1037,.1089;2.4615,2.3245,.2935;2.7751,.8663,.0617;2.7756,2.7117,1.67;1.9837,-.1074,.6614;3.8172,.5002,-.7755;2.2306,-1.4426,.4086;4.082,-.8397,-1.0184;3.2789,-1.7938,-.4328;.3924,-2.9049,.3141;-.2422,-3.9959,.8949;-.0826,-2.357,-.8698;-1.3568,-4.5427,.2804;-1.2034,-2.9166,-1.4703;-1.8445,-4.008,-.9053;-1.2157,1.6562,.8064;-1.2294,2.4363,-2.1896;-.8025,5.2146,.337;-2.1274,4.6918,1.3698;-.5895,3.8542,1.4411;-3.3171,3.4263,-1.9066;-3.8455,4.1333,-.3797;-2.7375,5.013,-1.4301;-3.3718,1.2683,-1.4052;3.0624,2.953,-.3715;1.1657,.1561,1.3219;4.4278,1.2586,-1.2482;4.892,-1.1381,-1.6709;.1388,-4.4126,1.819;.3949,-1.5017,-1.3306;-1.8464,-5.3948,.7344;-1.5742,-2.4859,-2.3916;-2.7167,-4.4361,-1.3812; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488600/Gau-2680674.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488600/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cyfluthrin_beta CONF28 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.7202 1.7227 1.3339 1.3406 1.4209 1.2046 1.3621 1.3708 1.1482 1.5 1.5141 1.5112 1.5108 1.5254 1.4671 1.0833 1.4722 1.0841 1.0915 1.0915 1.087 1.0895 1.0915 1.0914 1.328 1.0836 1.5095 1.4639 1.0947 1.3908 1.386 1.3811 1.0839 1.3872 1.0823 1.3893 1.3778 1.0821 1.3893 1.3883 1.3853 1.083 1.3892 1.0825 1.3892 1.0825 1.386 1.0825 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 116.6849 118.6732 118.0851 119.8115 121.7323 115.0788 112.4252 123.027 114.2563 118.0941 114.818 115.2625 127.1451 114.2742 121.2496 115.3705 110.7709 110.9883 109.1235 113.717 107.3935 108.2368 107.1269 113.35 110.4789 110.036 107.9237 107.1855 107.651 125.4611 117.9221 116.6133 122.3132 114.0001 123.667 113.7605 124.2311 121.9997 111.3508 105.1061 111.5173 110.8136 110.3224 107.5552 119.4699 120.2783 120.2209 119.7495 121.4668 118.7819 120.2976 120.189 119.5129 120.975 119.6641 119.3478 118.8884 120.9874 120.1137 118.432 120.0843 121.4829 115.7604 123.5607 120.6731 119.4757 119.8853 120.6387 119.0529 121.5947 119.351 120.6054 119.2485 120.146 120.9416 118.9409 120.1175 119.2508 120.4034 120.3456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 -1 -2 181.0118 estimate D2E/DX2|estimate D2E/DX2 181.4657 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 -8.411 170.0287 -71.492 168.4627 52.2152 93.4918 -87.8361 173.1176 -7.7578 141.4874 -6.8584 -2.0345 -150.3803 -1.0202 -147.0855 140.6642 -5.4011 143.922 -97.9206 21.6025 72.5939 -169.2487 -49.7257 -69.9984 48.159 167.6821 -40.7186 80.5495 -160.718 28.6337 149.9018 -91.3657 173.8519 -64.88 53.8526 -128.6758 9.6417 12.5711 150.8886 -148.5061 32.2033 140.6316 -38.659 -0.4481 -179.7386 39.1721 -142.4123 -33.791 144.6246 -173.8024 4.6132 0.5184 179.3808 179.8173 -1.3203 -46.2089 131.7703 70.4028 -111.618 -170.5921 7.387 177.2919 -2.2137 -0.6884 179.8059 -178.1871 1.5416 -0.2232 179.5055 179.3695 0.6933 -1.1116 -179.7878 1.1092 179.9275 -178.6213 0.197 1.8303 -178.4815 -179.4759 0.2124 178.5715 -1.1117 -0.2574 -179.9405 179.402 -0.797 0.2502 -179.9489 -179.1912 0.3686 -0.1079 179.452 -0.1704 179.7963 -179.9699 -0.0031 -0.1166 179.7956 -179.6865 0.2257 -0.0495 -179.8519 179.9841 0.1817 0.1948 179.9973 -179.7164 0.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3143.5812032763 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= 1.09D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.39D-07 NBFU= 760 Berny optimization. local minimum Step number 18 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00333 0.00620 0.00965 0.01133 0.01287 0.01675 0.01925 0.01957 0.02004 0.02108 0.02219 0.02236 0.02239 0.02244 0.02250 0.02253 0.02256 0.02260 0.02264 0.02269 0.02280 0.02294 0.02303 0.02318 0.02350 0.02430 0.02562 0.02916 0.03059 0.03102 0.03386 0.03788 0.04177 0.04570 0.05495 0.05526 0.05865 0.05934 0.06074 0.06531 0.07761 0.08597 0.09640 0.09892 0.10599 0.11679 0.12770 0.13697 0.15498 0.15961 0.15996 0.15998 0.15999 0.16000 0.16001 0.16001 0.16007 0.16019 0.16025 0.16070 0.16122 0.16156 0.16288 0.17776 0.18629 0.18997 0.19972 0.21948 0.22016 0.22530 0.22562 0.23284 0.23574 0.23921 0.24348 0.24448 0.24805 0.24995 0.25193 0.25314 0.25435 0.26386 0.27358 0.28432 0.29863 0.31402 0.31619 0.32311 0.32820 0.33449 0.34320 0.34584 0.34637 0.34643 0.34660 0.34968 0.35139 0.35330 0.35518 0.35587 0.35623 0.35634 0.35680 0.35696 0.35719 0.35748 0.35751 0.35811 0.36254 0.36373 0.37151 0.38577 0.39750 0.42810 0.43362 0.43837 0.44414 0.47383 0.47614 0.47658 0.47950 0.48243 0.48398 0.48892 0.49517 0.52504 0.54163 0.56730 0.58219 0.59391 0.64583 1.03901 1.36222 9.93998 -6.02623106e-05 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 3.30114 3.31116 2.55647 2.56780 2.73436 2.29430 2.60308 2.63136 2.17658 2.85797 2.89394 2.86632 2.86921 2.90957 2.77922 2.04521 2.78632 2.04639 2.06896 2.06842 2.05706 2.06197 2.06863 2.06778 2.51820 2.04854 2.86759 2.77403 2.06469 2.63757 2.63388 2.62105 2.04730 2.63332 2.04746 2.63473 2.61431 2.04676 2.63358 2.63236 2.62976 2.04818 2.63771 2.04539 2.63878 2.04948 2.63154 2.04902 2.04749 2.03268 2.07037 2.05393 2.09462 2.11389 2.01212 1.96889 2.14597 1.99061 2.07597 1.98346 2.01638 2.19911 2.00218 2.11598 2.02958 1.93403 1.92632 1.90362 1.97065 1.88201 1.89173 1.88713 1.97435 1.92025 1.91491 1.88824 1.87967 1.88383 2.19196 2.05940 2.03177 2.13483 1.98148 2.16664 1.98547 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0.00003 0.00001 0.00004 0.00005 -0.00001 -0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00006 -0.00001 -0.00000 0.00006 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 3.30112 3.31115 2.55647 2.56780 2.73438 2.29429 2.60306 2.63136 2.17657 2.85796 2.89394 2.86630 2.86921 2.90957 2.77922 2.04521 2.78632 2.04638 2.06895 2.06842 2.05706 2.06196 2.06863 2.06777 2.51820 2.04853 2.86758 2.77403 2.06469 2.63757 2.63388 2.62106 2.04731 2.63332 2.04746 2.63473 2.61430 2.04676 2.63358 2.63235 2.62976 2.04818 2.63771 2.04539 2.63878 2.04948 2.63154 2.04902 2.04749 2.03270 2.07034 2.05394 2.09461 2.11390 2.01211 1.96888 2.14598 1.99061 2.07595 1.98345 2.01640 2.19911 2.00218 2.11599 2.02957 1.93403 1.92632 1.90362 1.97064 1.88201 1.89174 1.88712 1.97437 1.92026 1.91491 1.88824 1.87966 1.88382 2.19199 2.05939 2.03176 2.13483 1.98148 2.16665 1.98547 2.17127 2.12628 1.93099 1.83584 1.92184 1.96097 1.92610 1.88571 2.08070 2.10138 2.10016 2.09192 2.11798 2.07285 2.09620 2.09795 2.08895 2.11402 2.09066 2.07803 2.07359 2.12322 2.08614 2.06963 2.08744 2.12607 2.01541 2.15366 2.11410 2.08152 2.08136 2.12031 2.07440 2.11124 2.09752 2.10302 2.08303 2.09712 2.10857 2.07702 2.09758 2.08475 2.09913 2.09927 3.16033 3.16826 -0.11701 3.00233 -1.36426 2.79733 0.76962 1.48019 -1.69473 3.10870 -0.03960 2.45903 -0.13130 -0.05350 -2.64383 -0.02855 -2.55707 2.44648 -0.08203 2.62599 -1.59261 0.50573 1.38875 -2.82985 -0.73151 -1.10122 0.96336 3.06170 -0.68664 1.42732 -2.78583 0.52574 2.63970 -1.57345 3.05568 -1.11354 0.95649 -2.27740 0.16139 0.18766 2.62645 -2.51657 0.61412 2.51919 -0.63331 0.06638 -3.08612 0.77324 -2.39107 -0.48883 2.63004 -2.96172 0.15715 -0.01575 3.10477 3.13659 -0.02607 -0.77481 2.32051 1.27123 -1.91664 -2.90619 0.18913 3.07190 -0.03747 -0.02345 -3.13283 -3.09294 0.03449 0.00187 3.12930 3.13229 0.02379 -0.04069 3.13399 0.01878 3.13692 -3.10872 0.00942 0.03917 -3.11180 -3.13507 -0.00285 3.11366 -0.01846 -0.00499 -3.13711 3.13288 -0.00641 -0.00218 -3.14147 -3.13037 0.00345 0.00415 3.13797 -0.00046 -3.13856 3.13877 0.00067 -0.00354 3.13092 -3.13743 -0.00296 0.00104 -3.13222 3.13912 0.00585 0.00099 3.13425 -3.13339 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000092 0.000633 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.539716e-07 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 1.7469 1.7522 1.3528 1.3588 1.447 1.2141 1.3775 1.3925 1.1518 1.5124 1.5314 1.5168 1.5183 1.5397 1.4707 1.0823 1.4745 1.0829 1.0948 1.0946 1.0885 1.0911 1.0947 1.0942 1.3326 1.084 1.5175 1.468 1.0926 1.3957 1.3938 1.387 1.0834 1.3935 1.0835 1.3942 1.3834 1.0831 1.3936 1.393 1.3916 1.0839 1.3958 1.0824 1.3964 1.0845 1.3925 1.0843 1.0835 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 47 116.464 118.6237 117.6817 120.0129 121.1169 115.2857 112.8089 122.9553 114.0537 118.9445 113.6439 115.5302 125.9999 114.7163 121.2365 116.2863 110.8117 110.3698 109.0693 112.9097 107.8314 108.3882 108.1244 113.122 110.0221 109.7164 108.1884 107.6974 107.9356 125.5903 117.9952 116.4118 122.3165 113.5306 124.1396 113.7589 124.4039 121.8275 110.6378 105.1873 110.1138 112.354 110.3579 108.042 119.2153 120.4004 120.3309 119.8579 121.3518 118.7652 120.1033 120.2036 119.6882 121.1253 119.7852 119.0624 118.8081 121.6514 119.527 118.5814 119.6016 121.8148 115.4743 123.396 121.1286 119.2623 119.2527 121.4849 118.8549 120.9644 120.1792 120.4946 119.3488 120.1564 120.8119 119.0043 120.1826 119.4474 120.2714 120.2795 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 -1 181.073 -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 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 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 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 -6.7007 172.0225 -78.1653 160.2772 44.0981 84.7992 -97.1133 178.1241 -2.2563 140.8913 -7.5216 -3.067 -151.4799 -1.635 -146.5086 140.1734 -4.7001 150.4528 -91.2555 28.971 79.5651 -162.1432 -41.9167 -63.0996 55.1921 175.4186 -39.3392 81.7812 -159.6141 30.1248 151.2453 -90.1501 175.0789 -63.8006 54.804 -130.4855 9.2465 10.7532 150.4852 -144.1879 35.1851 144.339 -36.2879 3.8021 -176.8248 44.3049 -136.9987 -28.0068 150.6895 -169.6924 9.0039 -0.9034 177.8896 179.7147 -1.4923 -44.3895 132.9624 72.8408 -109.8073 -166.5099 10.842 176.0084 -2.1443 -1.3454 -179.4981 -177.2147 1.9733 0.1075 179.2956 179.4662 1.3651 -2.3334 179.5655 1.0761 179.7322 -178.1162 0.5399 2.2451 -178.292 -179.6279 -0.1649 178.4004 -1.0572 -0.2848 -179.7424 179.5048 -0.3637 -0.1241 -179.9927 -179.3608 0.1942 0.238 179.793 -0.0269 -179.8266 179.8386 0.039 -0.2041 179.3877 -179.7627 -0.1709 0.0593 -179.4622 179.8573 0.3358 0.058 179.5795 -179.5291 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0599026324 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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0.1570122 0.1447145 0.0885074 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= 785 784 784 784 785 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= 1.06D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 7.35D-07 NBFU= 761 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= 778 777 777 778 778 MxSgAt= 47 MxSgA2= 47. 1 -9.29988755e-01 -1.28612539e+00 -1.54055222e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.006745573 -0.004937730 0.011906471 -0.010968119 -0.008585423 -0.005457513 0.002736574 -0.013967216 -0.002939084 -0.009233045 0.003320527 0.010327299 0.010508633 -0.000939297 -0.014291428 0.003451781 -0.003304137 0.011642156 0.002034837 0.002072289 0.008116902 -0.002989413 0.005816848 0.002041962 -0.003389208 -0.006981775 0.006310765 0.005393347 -0.000394389 -0.007942244 0.001368009 0.001586102 0.003808897 -0.003297087 0.001605073 -0.003032063 0.000513853 0.003347658 -0.003257092 -0.012812405 0.001515111 -0.000041681 0.001969331 0.006135038 -0.002866269 0.011783970 0.000205160 0.002693249 0.000088830 -0.000174751 -0.000459953 -0.000424587 0.000491450 -0.003949427 -0.002593752 0.002002420 0.003775566 0.003766397 0.003032054 -0.001834210 0.002433865 0.005064537 -0.002678969 0.004150605 -0.000369574 -0.003552965 -0.000130588 0.008530109 0.001342290 -0.006852007 -0.003747280 -0.002800343 0.000872982 -0.002981555 0.003869693 0.001807621 0.004735442 -0.003289026 -0.002263885 -0.003801523 0.002378308 -0.001822756 0.001627405 -0.004259914 -0.004057866 -0.001579369 -0.002504865 0.001115953 0.000506887 -0.001136514 0.001334064 -0.000104540 0.000245264 0.000904415 0.001472809 -0.001464681 -0.002017683 0.000457739 0.000729323 0.002092749 -0.001729592 -0.000584885 -0.000058251 -0.000938298 -0.000789860 -0.001339270 -0.000014116 0.001755973 0.001003121 0.001889921 -0.000378953 -0.000132619 -0.000029028 -0.000096837 -0.002052388 -0.000277508 -0.000642277 -0.000225274 -0.000146613 -0.000486006 0.000310188 0.000867660 -0.000678006 0.000302150 -0.001391088 -0.000333267 0.001370025 0.000859516 0.000608024 0.001189186 0.000088651 0.001075284 -0.000747840 -0.001124009 0.000724844 -0.000635418 0.000730368 -0.001121684 -0.001204598 -0.000441962 -0.000482249 0.014291428 0.004238353 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.23508694895 -2150.23509007340 -0.000003124448 -2150.23509002732 0.000000046077 -2150.23509011823 -0.000000090913 -2150.23509012063 -0.000000002392 -2150.23509012149 -0.000000000864 -2150.23509012142 0.000000000071 -2150.23509012156 -0.000000000143 -2150.23509012148 0.000000000082 -2150.23509012 9 2.143020356598e+03 -1.130652843265e+04 3.887634935294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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) PT302396.500S 2024-09-17T21:01:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.137067 0.235738 -0.152441 0.139106 -0.255067 -0.050643 -0.322906 0.569148 0.309607 -0.230769 -0.566955 -0.546575 -1.730473 -0.461389 0.647306 0.492198 0.558973 -0.431132 -0.285938 -0.200362 -0.155585 0.020020 0.123972 -0.472399 -0.632869 0.559166 -0.183020 -0.161561 -0.113825 0.195346 0.203896 0.167850 0.163881 0.166422 0.150136 0.171437 0.168123 0.190668 0.242340 0.189462 0.164199 0.177702 0.156878 0.181649 0.159889 0.157707 0.154021 -0.00000 -101.57093 -101.57008 -24.70716 -19.19330 -19.17679 -19.13262 -14.33758 -10.32603 -10.29511 -10.28860 -10.27718 -10.25584 -10.24463 -10.23657 -10.21183 -10.21168 -10.20432 -10.20283 -10.20192 -10.19870 -10.19837 -10.19644 -10.17832 -10.17809 -10.17701 -10.17519 -10.17035 -10.16389 -10.16072 -9.48562 -9.48464 -7.25043 -7.24952 -7.24023 -7.24002 -7.23923 -7.23905 -1.24576 -1.13443 -1.09463 -1.04605 -0.93779 -0.92335 -0.89802 -0.89062 -0.86106 -0.84232 -0.82185 -0.78360 -0.77465 -0.75931 -0.75429 -0.74167 -0.73347 -0.69558 -0.67359 -0.65854 -0.64392 -0.61738 -0.60833 -0.60298 -0.58646 -0.56766 -0.56474 -0.55356 -0.54605 -0.52989 -0.51189 -0.50796 -0.49954 -0.49219 -0.49146 -0.48760 -0.47610 -0.47109 -0.46466 -0.45748 -0.44512 -0.44204 -0.43962 -0.43437 -0.43017 -0.42537 -0.41972 -0.41477 -0.41142 -0.40426 -0.40137 -0.39571 -0.39075 -0.38657 -0.38193 -0.37849 -0.37630 -0.36792 -0.36690 -0.36152 -0.35178 -0.34713 -0.34621 -0.34116 -0.33748 -0.33467 -0.33111 -0.32123 -0.31092 -0.29227 -0.27630 -0.26597 -0.26188 -0.24576 -0.23789 -0.04638 -0.03805 -0.03459 -0.02068 -0.01594 -0.00932 -0.00718 -0.00322 0.00244 0.00886 0.01218 0.01382 0.01636 0.01989 0.02544 0.02957 0.03103 0.03404 0.03959 0.04138 0.04810 0.04985 0.05344 0.05387 0.05889 0.06291 0.06540 0.06883 0.07137 0.07789 0.07887 0.08292 0.08547 0.08654 0.09294 0.09491 0.09612 0.09825 0.10068 0.10387 0.10587 0.10806 0.11189 0.11418 0.11784 0.12017 0.12133 0.12458 0.12861 0.13008 0.13241 0.13737 0.13964 0.14180 0.14347 0.14469 0.14670 0.14876 0.15232 0.15425 0.15562 0.15890 0.15961 0.16517 0.16767 0.17010 0.17293 0.17660 0.17701 0.17895 0.18260 0.18587 0.18773 0.19005 0.19253 0.19545 0.19728 0.20074 0.20282 0.20382 0.20550 0.20859 0.20924 0.21108 0.21304 0.21468 0.21834 0.22011 0.22112 0.22411 0.22562 0.22882 0.23108 0.23286 0.23339 0.23530 0.23642 0.23982 0.24074 0.24377 0.24446 0.24982 0.25179 0.25494 0.25557 0.25631 0.25964 0.26214 0.26500 0.26638 0.26862 0.26980 0.27235 0.27323 0.27488 0.27840 0.28122 0.28479 0.28751 0.28896 0.29022 0.29364 0.29390 0.29811 0.30049 0.30409 0.30936 0.31311 0.31584 0.31792 0.31920 0.32101 0.32284 0.32789 0.33155 0.33725 0.33903 0.34088 0.34531 0.34986 0.35169 0.35516 0.35845 0.36050 0.36429 0.36851 0.37102 0.37595 0.37820 0.38283 0.38557 0.38774 0.39330 0.39615 0.40128 0.40537 0.40716 0.41118 0.41914 0.42655 0.43213 0.43941 0.44389 0.44822 0.46043 0.46213 0.47198 0.47518 0.48127 0.48626 0.49188 0.49528 0.50239 0.51099 0.51279 0.51756 0.52658 0.52927 0.53591 0.53888 0.54388 0.55000 0.55629 0.56206 0.56308 0.57018 0.57200 0.57678 0.58296 0.58476 0.59094 0.59773 0.60054 0.60384 0.60671 0.61184 0.61944 0.61970 0.62161 0.62776 0.63640 0.63852 0.64629 0.65034 0.65179 0.65910 0.66575 0.67010 0.67251 0.67783 0.68020 0.68198 0.68694 0.69073 0.69229 0.69444 0.70316 0.70426 0.70850 0.71249 0.71619 0.71919 0.72218 0.72380 0.72764 0.73084 0.73477 0.73807 0.74338 0.74754 0.75059 0.75509 0.75592 0.76686 0.76814 0.77476 0.77673 0.78035 0.78417 0.78620 0.79013 0.79478 0.80152 0.80987 0.81366 0.81864 0.82521 0.82961 0.83799 0.84110 0.84332 0.84645 0.84988 0.85582 0.85987 0.86919 0.87164 0.87847 0.88124 0.88966 0.89569 0.90302 0.90682 0.91049 0.91348 0.91897 0.92826 0.93507 0.94384 0.94735 0.95093 0.95447 0.95837 0.96205 0.97114 0.98061 0.98848 0.99309 1.00377 1.00447 1.00926 1.01630 1.01927 1.02547 1.03102 1.03792 1.04053 1.04894 1.05146 1.06627 1.06866 1.07284 1.07958 1.08581 1.09208 1.09345 1.10378 1.10836 1.11688 1.12294 1.12389 1.13026 1.14723 1.15405 1.16441 1.17255 1.18845 1.19333 1.19691 1.20653 1.21616 1.22722 1.24465 1.25047 1.25206 1.27030 1.27710 1.28256 1.29860 1.30758 1.31683 1.32370 1.32864 1.34395 1.35717 1.36836 1.37478 1.38685 1.39539 1.39641 1.42287 1.42598 1.43997 1.44849 1.45721 1.46051 1.47384 1.47650 1.48766 1.49147 1.50015 1.50478 1.50818 1.51274 1.51715 1.52365 1.52792 1.53061 1.53780 1.55284 1.55757 1.57071 1.57534 1.58017 1.58500 1.58837 1.59417 1.59730 1.60591 1.60868 1.61772 1.62617 1.63233 1.63465 1.64182 1.64622 1.65008 1.66693 1.66856 1.67193 1.67712 1.68477 1.69584 1.70395 1.71249 1.71635 1.72895 1.73289 1.73515 1.74696 1.75477 1.75594 1.76390 1.76680 1.77108 1.79026 1.79308 1.80136 1.81071 1.81565 1.82559 1.83262 1.84123 1.84283 1.84879 1.86309 1.86970 1.88097 1.89386 1.90578 1.91408 1.92240 1.92830 1.93221 1.93501 1.94145 1.94710 1.96121 1.96581 1.97514 1.97940 1.98521 1.99265 1.99633 2.00608 2.01298 2.01800 2.02677 2.02952 2.04235 2.04958 2.05449 2.06104 2.06825 2.07488 2.08184 2.09623 2.09968 2.10258 2.11123 2.12963 2.13939 2.14628 2.16208 2.16751 2.18619 2.19987 2.20560 2.21478 2.22692 2.23283 2.24282 2.25540 2.27970 2.28116 2.30249 2.32242 2.32320 2.33411 2.33835 2.35039 2.35299 2.35698 2.38023 2.40017 2.40977 2.41710 2.42610 2.44396 2.45166 2.46147 2.47533 2.48352 2.48991 2.50134 2.51508 2.53200 2.53351 2.54814 2.56203 2.56475 2.57648 2.58573 2.60907 2.62046 2.62649 2.63727 2.64204 2.65254 2.65349 2.66741 2.69121 2.69158 2.71090 2.72451 2.72585 2.73145 2.73618 2.74243 2.75161 2.75761 2.76152 2.76727 2.77511 2.77990 2.78964 2.79232 2.80283 2.80790 2.81547 2.82143 2.82555 2.82641 2.83863 2.84267 2.84942 2.85810 2.86969 2.88172 2.89003 2.89583 2.90158 2.90770 2.92654 2.93853 2.94078 2.94827 2.95519 2.96569 2.97229 2.97852 2.99226 3.00743 3.01852 3.03645 3.05432 3.06076 3.07681 3.08158 3.09867 3.10335 3.10786 3.11859 3.12670 3.14664 3.15229 3.15787 3.16948 3.17762 3.18921 3.19536 3.21339 3.22641 3.24176 3.26906 3.31358 3.32096 3.34451 3.35824 3.37144 3.39069 3.39599 3.41385 3.41989 3.45664 3.46165 3.52424 3.55515 3.56399 3.58163 3.59815 3.63822 3.64441 3.66801 3.69048 3.70164 3.72050 3.78182 3.78524 3.79099 3.80958 3.83136 3.84324 3.85532 3.88782 3.90974 3.96734 3.97083 3.98090 4.00254 4.01264 4.03828 4.07703 4.09108 4.10745 4.13791 4.16386 4.16766 4.17914 4.19173 4.22901 4.26155 4.30943 4.33279 4.53719 4.55888 4.63834 4.84661 4.84841 4.87883 5.11881 5.14008 5.17010 5.24446 5.41752 5.44451 5.64664 5.88083 5.89232 6.35051 6.46555 6.75460 9.79284 9.84235 23.53369 23.56286 23.65327 23.77439 23.79875 23.86885 23.88369 23.92057 23.95229 23.95493 23.96745 23.98680 23.99575 24.01352 24.04167 24.08101 24.08624 24.10141 24.16866 24.18279 24.19949 24.35365 25.95393 26.01628 26.14188 26.19433 26.60755 26.69289 35.87605 49.92746 49.98977 50.02349 66.81435 215.79025 215.84780 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 0.079137 0.172884 -0.165426 0.132976 -0.264400 -0.062837 -0.318699 0.580217 0.342858 -0.230384 -0.556725 -0.530633 -1.763529 -0.438221 0.744823 0.439952 0.827335 -0.435252 -0.276940 -0.690359 -0.139349 0.179784 0.156692 -0.504703 -0.566614 0.501470 -0.202045 -0.098196 -0.113840 0.200863 0.204584 0.165345 0.165139 0.163297 0.151875 0.172028 0.169407 0.195526 0.243685 0.193806 0.168778 0.180667 0.158566 0.188138 0.161774 0.159722 0.156827 -0.00000 8.59288105e-01 -1.41817284e+00 -1.53536118e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1841 -3.6046 -3.9025 5.7440 -180.0849 -183.4838 -197.9849 -6.5704 8.8556 9.5818 7.0996 3.7007 -10.8003 -6.5704 8.8556 9.5818 -49.7078 -62.5948 -31.8432 93.4248 20.3302 -103.2934 63.7131 52.5680 -1.6529 -14.8899 -7395.5424 -7183.0146 -1628.4758 -102.4178 348.4798 9.4768 231.9271 154.8107 95.4795 -2472.3239 -1660.6748 -1559.9912 116.8829 105.5185 -201.4446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 ALCAMI Optimization Cyfluthrin_beta CONF28 octanol 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 CONF28 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.7469 1.7522 1.3528 1.3588 1.447 1.2141 1.3775 1.3925 1.1518 1.5124 1.5314 1.5168 1.5183 1.5397 1.4707 1.0823 1.4745 1.0829 1.0948 1.0946 1.0885 1.0911 1.0947 1.0942 1.3326 1.084 1.5175 1.468 1.0926 1.3957 1.3938 1.387 1.0834 1.3935 1.0835 1.3942 1.3834 1.0831 1.3936 1.393 1.3916 1.0839 1.3958 1.0824 1.3964 1.0845 1.3925 1.0843 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.464 118.6237 117.6817 120.0129 121.1169 115.2857 112.8089 122.9553 114.0537 118.9445 113.6439 115.5302 125.9999 114.7163 121.2365 116.2863 110.8117 110.3698 109.0693 112.9097 107.8314 108.3882 108.1244 113.122 110.0221 109.7164 108.1884 107.6974 107.9356 125.5903 117.9952 116.4118 122.3165 113.5306 124.1396 113.7589 124.4039 121.8275 110.6378 105.1873 110.1138 112.354 110.3579 108.042 119.2153 120.4004 120.3309 119.8579 121.3518 118.7652 120.1033 120.2036 119.6882 121.1253 119.7852 119.0624 118.8081 121.6514 119.527 118.5814 119.6016 121.8148 115.4743 123.396 121.1286 119.2623 119.2527 121.4849 118.8549 120.9644 120.1792 120.4946 119.3488 120.1564 120.8119 119.0043 120.1826 119.4474 120.2714 120.2795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 -1 -2 181.073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.524 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 -6.7007 172.0225 -78.1653 160.2772 44.0981 84.7992 -97.1133 178.1241 -2.2563 140.8913 -7.5216 -3.067 -151.4799 -1.635 -146.5086 140.1734 -4.7001 150.4528 -91.2555 28.971 79.5651 -162.1432 -41.9167 -63.0996 55.1921 175.4186 -39.3392 81.7812 -159.6141 30.1248 151.2453 -90.1501 175.0789 -63.8006 54.804 -130.4855 9.2465 10.7532 150.4852 -144.1879 35.1851 144.339 -36.2879 3.8021 -176.8248 44.3049 -136.9987 -28.0068 150.6895 -169.6924 9.0039 -0.9034 177.8896 179.7147 -1.4923 -44.3895 132.9624 72.8408 -109.8073 -166.5099 10.842 176.0084 -2.1443 -1.3454 -179.4981 -177.2147 1.9733 0.1075 179.2956 179.4662 1.3651 -2.3334 179.5655 1.0761 179.7322 -178.1162 0.5399 2.2451 -178.292 -179.6279 -0.1649 178.4004 -1.0572 -0.2848 -179.7424 179.5048 -0.3637 -0.1241 -179.9927 -179.3608 0.1942 0.238 179.793 -0.0269 -179.8266 179.8386 0.039 -0.2041 179.3877 -179.7627 -0.1709 0.0593 -179.4622 179.8573 0.3358 0.058 179.5795 -179.5291 -0.0075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00161 0.00226 0.00249 0.00350 0.00462 0.01132 0.01618 0.01674 0.01728 0.01757 0.01773 0.01801 0.01860 0.01932 0.01941 0.02016 0.02116 0.02182 0.02236 0.02338 0.02438 0.02508 0.02628 0.02704 0.02791 0.02828 0.02901 0.03022 0.03103 0.03191 0.03432 0.03551 0.04201 0.04389 0.04485 0.04596 0.04713 0.05259 0.05940 0.06202 0.06442 0.06726 0.07450 0.07823 0.08607 0.10313 0.10653 0.10666 0.10797 0.11087 0.11130 0.11380 0.11556 0.11887 0.12098 0.12109 0.12240 0.12352 0.12376 0.12561 0.13317 0.13935 0.14263 0.14848 0.15970 0.16323 0.16561 0.17060 0.17473 0.17901 0.18291 0.18702 0.18877 0.18991 0.19338 0.19472 0.19653 0.20105 0.20747 0.21753 0.21899 0.22613 0.24148 0.24860 0.26196 0.26442 0.26833 0.27950 0.29508 0.29832 0.30058 0.30861 0.31094 0.31497 0.32156 0.32895 0.33007 0.33021 0.33475 0.33652 0.33769 0.34293 0.34861 0.35315 0.35464 0.35553 0.35652 0.35746 0.35829 0.35892 0.35938 0.36027 0.36103 0.36211 0.36226 0.36526 0.37384 0.39453 0.41181 0.42642 0.43541 0.44099 0.44877 0.45960 0.46621 0.46673 0.47275 0.49249 0.51614 0.52403 0.61714 0.81345 1.25381 1.27270 Angle between quadratic step and forces= 78.37 degrees. 1 2 3 0.03702701 0.00090090 0.00000032 0.00021004 0.00000244 0.00000244 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 3.30114 3.31116 2.55647 2.56780 2.73436 2.29430 2.60308 2.63136 2.17658 2.85797 2.89394 2.86632 2.86921 2.90957 2.77922 2.04521 2.78632 2.04639 2.06896 2.06842 2.05706 2.06197 2.06863 2.06778 2.51820 2.04854 2.86759 2.77403 2.06469 2.63757 2.63388 2.62105 2.04730 2.63332 2.04746 2.63473 2.61431 2.04676 2.63358 2.63236 2.62976 2.04818 2.63771 2.04539 2.63878 2.04948 2.63154 2.04902 2.04749 2.03268 2.07037 2.05393 2.09462 2.11389 2.01212 1.96889 2.14597 1.99061 2.07597 1.98346 2.01638 2.19911 2.00218 2.11598 2.02958 1.93403 1.92632 1.90362 1.97065 1.88201 1.89173 1.88713 1.97435 1.92025 1.91491 1.88824 1.87967 1.88383 2.19196 2.05940 2.03177 2.13483 1.98148 2.16664 1.98547 2.17126 2.12629 1.93099 1.83587 1.92185 1.96095 1.92611 1.88569 2.08070 2.10138 2.10017 2.09191 2.11799 2.07284 2.09620 2.09795 2.08895 2.11403 2.09065 2.07803 2.07359 2.12322 2.08614 2.06964 2.08744 2.12607 2.01541 2.15367 2.11409 2.08152 2.08135 2.12031 2.07441 2.11123 2.09752 2.10303 2.08303 2.09712 2.10857 2.07702 2.09758 2.08475 2.09913 2.09927 3.16032 3.16819 -0.11695 3.00236 -1.36424 2.79736 0.76966 1.48003 -1.69495 3.10885 -0.03938 2.45902 -0.13128 -0.05353 -2.64382 -0.02854 -2.55706 2.44649 -0.08203 2.62590 -1.59271 0.50564 1.38867 -2.82993 -0.73158 -1.10130 0.96328 3.06163 -0.68660 1.42735 -2.78579 0.52578 2.63973 -1.57342 3.05570 -1.11353 0.95651 -2.27740 0.16138 0.18768 2.62646 -2.51655 0.61410 2.51919 -0.63334 0.06636 -3.08618 0.77327 -2.39108 -0.48881 2.63003 -2.96169 0.15715 -0.01577 3.10476 3.13661 -0.02605 -0.77474 2.32063 1.27131 -1.91650 -2.90615 0.18923 3.07193 -0.03742 -0.02348 -3.13283 -3.09298 0.03444 0.00188 3.12930 3.13228 0.02383 -0.04073 3.13401 0.01878 3.13692 -3.10871 0.00942 0.03918 -3.11178 -3.13510 -0.00288 3.11367 -0.01845 -0.00497 -3.13710 3.13295 -0.00635 -0.00217 -3.14147 -3.13044 0.00339 0.00415 3.13798 -0.00047 -3.13857 3.13878 0.00068 -0.00356 3.13091 -3.13745 -0.00298 0.00104 -3.13221 3.13910 0.00586 0.00101 3.13425 -3.13337 -0.00013 0.00016 0.00002 0.00007 0.00003 -0.00018 -0.00005 0.00023 0.00002 -0.00005 0.00004 0.00001 0.00013 0.00005 -0.00000 -0.00026 -0.00003 -0.00016 0.00003 -0.00003 -0.00005 -0.00001 -0.00001 -0.00004 -0.00005 -0.00023 0.00001 -0.00013 -0.00014 0.00001 -0.00021 -0.00019 -0.00001 -0.00003 -0.00013 0.00001 -0.00013 -0.00011 -0.00001 -0.00009 -0.00012 -0.00006 -0.00001 -0.00013 -0.00003 -0.00012 -0.00003 -0.00011 -0.00003 -0.00003 0.00023 -0.00012 -0.00013 0.00014 -0.00008 0.00010 -0.00001 0.00010 -0.00004 0.00012 -0.00006 -0.00007 -0.00001 0.00006 -0.00022 0.00015 0.00001 -0.00002 0.00001 0.00005 -0.00000 -0.00003 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00036 0.00019 0.00017 0.00012 -0.00019 0.00007 -0.00013 -0.00005 0.00019 0.00000 0.00017 0.00004 -0.00036 0.00012 0.00004 -0.00014 0.00006 0.00008 -0.00004 0.00010 -0.00005 -0.00002 0.00000 0.00002 0.00010 -0.00008 -0.00002 0.00001 0.00003 -0.00003 0.00010 -0.00009 -0.00001 0.00007 -0.00006 -0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00011 0.00007 0.00003 -0.00002 -0.00001 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-0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000092 0.148316 0.036454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.076828e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3125.6968938013 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 -0.0604563973 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.930560 0.000000 6.981352 8.438078 0.000000 4.949178 6.670567 6.242306 0.000000 6.201440 7.110830 6.301159 2.254836 0.000000 4.483138 6.418108 2.726120 5.083632 5.916006 0.000000 6.766062 9.223457 7.104921 3.322572 5.150803 6.035158 0.000000 4.559300 5.259795 8.531093 3.063870 3.701972 6.938983 5.782956 0.000000 3.185065 4.110127 7.410294 2.883665 3.711812 5.632637 5.719135 1.512375 0.000000 4.571960 5.236785 7.297847 2.370693 2.378513 6.038092 5.601345 1.531408 1.539677 0.000000 5.177288 6.414439 9.037359 3.025815 4.238997 7.384781 4.932630 1.516790 2.592158 2.654556 0.000000 5.417560 5.375164 9.772525 4.511887 4.687492 8.220979 7.226529 1.518320 2.624831 2.576202 2.528139 0.000000 2.730929 2.703452 7.678657 4.219112 4.706196 5.814453 7.047980 2.621096 1.470698 2.593324 3.873241 3.073683 0.000000 5.208934 6.330784 6.464050 1.358819 1.214091 5.553619 4.613362 2.678371 2.626623 1.474459 3.183879 3.886479 3.801208 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7.868338 6.795228 3.864922 3.401974 3.405690 2.156198 2.152828 1.083485 6.272821 6.833642 9.664728 9.065985 8.668230 7.543102 8.304772 9.094500 5.326232 9.256568 6.394271 9.197613 8.531319 4.309168 4.296939 2.487403 2.484001 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:2.4295,.3855,1.6948;4.5972,.4973,-.2742;-3.2041,3.6698,-.7981;-1.4664,-2.2496,.1545;-1.6804,-2.3064,-2.0894;-1.2843,2.7732,.9172;-3.6049,-2.5103,2.684;1.2675,-3.5742,-.2435;1.4059,-2.0821,-.0394;.4806,-2.6198,-1.1464;.5757,-4.3731,.8446;2.3748,-4.3526,-.9314;2.6109,-1.3307,-.4217;-.9752,-2.39,-1.1046;3.1213,-.2938,.2416;-2.8513,-1.8452,.2651;-2.9946,-.3547,.0187;-3.2565,-2.2281,1.623;-2.0899,.5245,.6159;-3.9831,.1268,-.8377;-2.157,1.881,.3342;-4.0724,1.4915,-1.1048;-3.1524,2.3461,-.5241;-.0375,2.9683,.3286;.7766,3.9144,.9485;.3955,2.2732,-.7983;2.0442,4.1644,.4315;1.6707,2.5346,-1.3022;2.4982,3.4761,-.6955;.8748,-1.7039,.8245;.8529,-2.5458,-2.1606;.0781,-5.2492,.4162;1.3252,-4.729,1.5584;-.164,-3.7915,1.3919;2.8188,-3.8151,-1.7708;3.1698,-4.5852,-.2157;1.9787,-5.2981,-1.314;3.1442,-1.6431,-1.3123;-3.4647,-2.4081,-.4425;-1.3101,.1674,1.2778;-4.6772,-.5588,-1.3091;-4.8278,1.8924,-1.7695;.409,4.4374,1.8237;-.2377,1.5366,-1.2757;2.68,4.8983,.9145;2.0141,1.9878,-2.1732;3.4891,3.6673,-1.0898; 0.1570122 0.1447145 0.0885074 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= 7.35D-07 NBFU= 761 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= 778 777 777 778 778 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23509012184 -2150.23509012155 0.000000000295 -2150.23509012 2 2.143020356848e+03 -1.130652843462e+04 3.887634937018e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14504 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.27D-14 1.00D-09 XBig12= 3.07D+02 6.25D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.27D-14 1.00D-09 XBig12= 6.75D+01 1.36D+00. 141 vectors produced by pass 2 Test12= 7.27D-14 1.00D-09 XBig12= 1.41D+00 7.12D-02. 141 vectors produced by pass 3 Test12= 7.27D-14 1.00D-09 XBig12= 6.84D-03 5.21D-03. 141 vectors produced by pass 4 Test12= 7.27D-14 1.00D-09 XBig12= 1.79D-05 2.39D-04. 133 vectors produced by pass 5 Test12= 7.27D-14 1.00D-09 XBig12= 3.28D-08 1.09D-05. 66 vectors produced by pass 6 Test12= 7.27D-14 1.00D-09 XBig12= 5.32D-11 6.11D-07. 3 vectors produced by pass 7 Test12= 7.27D-14 1.00D-09 XBig12= 7.92D-14 2.01D-08. 1 vectors produced by pass 8 Test12= 7.27D-14 1.00D-09 XBig12= 1.17D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 908 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 396.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.401 48.844 410.289 7.641 21.521 350.809 460.639 51.336 448.942 11.709 31.047 431.695 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT195331.700S 2024-09-19T14:34:30.000 -101.57093 -101.57008 -24.70716 -19.19330 -19.17679 -19.13262 -14.33758 -10.32603 -10.29511 -10.28860 -10.27718 -10.25584 -10.24463 -10.23657 -10.21183 -10.21168 -10.20432 -10.20283 -10.20192 -10.19870 -10.19837 -10.19644 -10.17832 -10.17809 -10.17701 -10.17519 -10.17035 -10.16389 -10.16072 -9.48562 -9.48464 -7.25043 -7.24952 -7.24023 -7.24002 -7.23923 -7.23905 -1.24576 -1.13443 -1.09463 -1.04605 -0.93779 -0.92335 -0.89802 -0.89062 -0.86106 -0.84232 -0.82185 -0.78360 -0.77465 -0.75931 -0.75429 -0.74167 -0.73347 -0.69558 -0.67359 -0.65854 -0.64392 -0.61738 -0.60833 -0.60298 -0.58646 -0.56766 -0.56474 -0.55356 -0.54605 -0.52989 -0.51189 -0.50796 -0.49954 -0.49219 -0.49146 -0.48760 -0.47610 -0.47109 -0.46466 -0.45748 -0.44512 -0.44204 -0.43962 -0.43437 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0.69229 0.69444 0.70316 0.70426 0.70850 0.71249 0.71619 0.71919 0.72218 0.72380 0.72764 0.73084 0.73477 0.73807 0.74338 0.74754 0.75059 0.75509 0.75592 0.76686 0.76814 0.77476 0.77673 0.78035 0.78417 0.78620 0.79013 0.79478 0.80152 0.80987 0.81366 0.81864 0.82521 0.82961 0.83799 0.84110 0.84332 0.84645 0.84988 0.85582 0.85987 0.86919 0.87164 0.87847 0.88124 0.88966 0.89569 0.90302 0.90682 0.91049 0.91348 0.91897 0.92826 0.93507 0.94384 0.94735 0.95093 0.95447 0.95837 0.96205 0.97114 0.98061 0.98848 0.99309 1.00377 1.00447 1.00926 1.01630 1.01927 1.02547 1.03102 1.03792 1.04053 1.04894 1.05146 1.06627 1.06866 1.07284 1.07958 1.08581 1.09208 1.09345 1.10378 1.10836 1.11688 1.12294 1.12389 1.13026 1.14723 1.15405 1.16441 1.17255 1.18845 1.19333 1.19691 1.20653 1.21616 1.22722 1.24465 1.25047 1.25206 1.27030 1.27710 1.28256 1.29860 1.30758 1.31683 1.32370 1.32864 1.34395 1.35717 1.36836 1.37478 1.38685 1.39539 1.39641 1.42287 1.42598 1.43997 1.44849 1.45721 1.46051 1.47384 1.47650 1.48766 1.49147 1.50015 1.50478 1.50818 1.51274 1.51715 1.52365 1.52792 1.53061 1.53780 1.55284 1.55757 1.57071 1.57534 1.58017 1.58500 1.58837 1.59417 1.59730 1.60591 1.60868 1.61772 1.62617 1.63233 1.63465 1.64182 1.64622 1.65008 1.66693 1.66856 1.67193 1.67712 1.68477 1.69584 1.70395 1.71249 1.71635 1.72895 1.73289 1.73515 1.74696 1.75477 1.75594 1.76390 1.76680 1.77108 1.79026 1.79308 1.80136 1.81071 1.81565 1.82559 1.83262 1.84123 1.84283 1.84879 1.86309 1.86970 1.88097 1.89386 1.90578 1.91408 1.92240 1.92830 1.93221 1.93501 1.94145 1.94710 1.96121 1.96581 1.97514 1.97940 1.98521 1.99265 1.99633 2.00608 2.01298 2.01800 2.02677 2.02952 2.04235 2.04958 2.05449 2.06104 2.06825 2.07488 2.08184 2.09623 2.09968 2.10258 2.11123 2.12963 2.13939 2.14628 2.16208 2.16751 2.18619 2.19987 2.20560 2.21478 2.22692 2.23283 2.24282 2.25540 2.27970 2.28116 2.30249 2.32242 2.32320 2.33411 2.33835 2.35039 2.35299 2.35698 2.38023 2.40017 2.40977 2.41710 2.42610 2.44396 2.45166 2.46147 2.47533 2.48352 2.48991 2.50134 2.51508 2.53200 2.53351 2.54814 2.56203 2.56475 2.57648 2.58573 2.60907 2.62046 2.62649 2.63727 2.64204 2.65254 2.65349 2.66741 2.69121 2.69158 2.71090 2.72451 2.72585 2.73145 2.73618 2.74243 2.75161 2.75761 2.76152 2.76727 2.77511 2.77990 2.78964 2.79232 2.80283 2.80790 2.81547 2.82143 2.82555 2.82641 2.83863 2.84267 2.84942 2.85810 2.86969 2.88172 2.89003 2.89583 2.90158 2.90770 2.92654 2.93853 2.94078 2.94827 2.95519 2.96569 2.97229 2.97852 2.99226 3.00743 3.01852 3.03645 3.05432 3.06076 3.07681 3.08158 3.09867 3.10335 3.10786 3.11859 3.12670 3.14664 3.15229 3.15787 3.16948 3.17762 3.18921 3.19536 3.21339 3.22641 3.24176 3.26906 3.31358 3.32096 3.34451 3.35824 3.37144 3.39069 3.39599 3.41385 3.41989 3.45664 3.46165 3.52424 3.55515 3.56399 3.58163 3.59815 3.63822 3.64441 3.66801 3.69048 3.70164 3.72050 3.78182 3.78524 3.79099 3.80958 3.83136 3.84324 3.85532 3.88782 3.90974 3.96734 3.97083 3.98090 4.00254 4.01264 4.03828 4.07703 4.09108 4.10745 4.13791 4.16386 4.16766 4.17914 4.19173 4.22901 4.26155 4.30943 4.33279 4.53719 4.55888 4.63834 4.84661 4.84841 4.87883 5.11881 5.14008 5.17010 5.24446 5.41752 5.44451 5.64664 5.88083 5.89232 6.35051 6.46555 6.75460 9.79284 9.84235 23.53369 23.56286 23.65327 23.77439 23.79875 23.86885 23.88369 23.92057 23.95229 23.95493 23.96745 23.98680 23.99575 24.01352 24.04167 24.08101 24.08624 24.10141 24.16866 24.18279 24.19949 24.35365 25.95393 26.01628 26.14188 26.19433 26.60755 26.69289 35.87605 49.92746 49.98977 50.02349 66.81435 215.79025 215.84780 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 0.079137 0.172884 -0.165426 0.132976 -0.264400 -0.062837 -0.318699 0.580217 0.342858 -0.230383 -0.556725 -0.530633 -1.763529 -0.438221 0.744823 0.439952 0.827335 -0.435252 -0.276940 -0.690359 -0.139349 0.179784 0.156692 -0.504703 -0.566614 0.501470 -0.202045 -0.098196 -0.113839 0.200863 0.204584 0.165345 0.165139 0.163297 0.151875 0.172028 0.169407 0.195526 0.243685 0.193806 0.168778 0.180667 0.158566 0.188138 0.161774 0.159722 0.156827 -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 0.079137 0.172884 -0.165426 0.132976 -0.264400 -0.062837 -0.318699 0.580217 0.543721 -0.025800 -0.062944 -0.037324 -1.568003 -0.438221 0.744823 0.683637 0.827335 -0.435252 -0.083134 -0.521581 -0.139349 0.360451 0.156692 -0.504703 -0.408048 0.689608 -0.040272 0.061526 0.042987 -0.00000 8.59288219e-01 -1.41817309e+00 -1.53536119e+00 4.27401007e+02 4.88440655e+01 4.10288678e+02 7.64080926e+00 2.15213471e+01 3.50808734e+02 -3.9377 -1.9975 -0.0022 -0.0016 0.0008 11.1431 15.3946 19.0610 25.3847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5896 18.2571 25.1127 35.5305 44.9562 50.5287 61.9829 68.0249 71.1427 75.0245 81.4397 103.8391 129.8021 143.3305 153.7942 177.8486 195.7387 211.0932 227.8756 233.6381 243.8982 248.8188 283.8830 303.8973 312.8824 324.7354 327.8599 351.6348 364.3190 385.6265 398.2672 420.5268 435.8558 442.7340 465.8118 473.1263 500.4483 504.8674 517.3646 528.0325 554.5008 575.9232 595.7999 611.8839 629.8989 643.8705 656.2402 671.0795 698.6099 719.5975 741.1894 761.5457 765.8962 782.1968 803.9035 825.9263 833.9710 835.2919 839.9197 860.0524 901.4093 906.9667 913.9832 927.0493 952.9321 970.5298 975.3587 983.8824 986.7124 995.3396 1000.6020 1005.0930 1012.5444 1018.8226 1035.8407 1043.5717 1073.6686 1103.2774 1109.0309 1129.0229 1136.3071 1154.8618 1160.0094 1176.8201 1188.2041 1210.2810 1215.1174 1237.3003 1264.7579 1270.9078 1280.4181 1311.9414 1319.2077 1320.9474 1328.8107 1335.3926 1349.0039 1363.1820 1380.4861 1416.5922 1426.5030 1447.4097 1456.9355 1478.5267 1481.7480 1486.1888 1496.8373 1508.8971 1512.1166 1529.6233 1624.3564 1631.8483 1637.6415 1647.6211 1670.5940 1717.4191 2358.9885 3023.1678 3027.2462 3077.4193 3082.4845 3085.0054 3109.4207 3138.1214 3168.4505 3175.4648 3176.7596 3180.9335 3187.9797 3190.3336 3190.5647 3194.7085 3197.1369 3201.2438 3205.2740 7.9278 8.3715 7.1325 7.6888 7.9696 8.4949 5.7307 5.7961 7.5637 8.3378 10.0027 5.9874 4.2594 5.2285 3.7075 3.2747 3.1496 2.2531 3.8656 2.0062 2.6878 4.8728 7.2401 4.7421 5.3074 3.8892 6.4704 8.2377 6.4808 5.6741 3.2637 2.9821 3.8592 6.3423 3.8599 4.7472 4.1709 3.2412 4.6800 3.5609 5.2155 6.8497 8.3054 6.8467 6.4681 6.0567 4.9394 5.2411 2.2272 5.1936 4.2490 1.6027 5.5450 4.0906 5.8449 6.1671 1.5040 2.9299 1.7238 4.8308 1.4823 1.4246 1.9594 3.3255 3.3169 2.0740 2.3021 1.3532 1.4543 2.0885 1.2845 1.5943 5.7525 2.2412 2.7154 2.1016 1.4243 1.5073 1.5591 2.0272 2.4223 3.0036 1.7208 1.1298 1.3045 2.8953 2.0384 2.8884 2.6550 1.4494 3.7045 1.7198 1.3076 3.0639 2.6675 1.5665 1.9107 2.1440 1.3918 1.2952 1.2504 1.8441 2.9978 1.0497 2.2995 1.0526 1.0821 1.1277 2.1862 3.1818 5.8038 6.5692 6.9759 6.7326 7.1247 11.5894 12.6746 1.0387 1.0391 1.1022 1.1019 1.0841 1.1004 1.0969 1.0865 1.0896 1.0904 1.0882 1.0928 1.0869 1.0902 1.0962 1.0925 1.0951 1.0960 0.0010 0.0016 0.0027 0.0057 0.0095 0.0128 0.0130 0.0158 0.0226 0.0277 0.0391 0.0380 0.0423 0.0633 0.0517 0.0610 0.0711 0.0592 0.1183 0.0645 0.0942 0.1777 0.3438 0.2580 0.3061 0.2416 0.4098 0.6001 0.5068 0.4971 0.3050 0.3107 0.4319 0.7325 0.4935 0.6261 0.6155 0.4868 0.7380 0.5850 0.9448 1.3386 1.7370 1.5103 1.5121 1.4794 1.2533 1.3907 0.6404 1.5845 1.3753 0.5476 1.9164 1.4746 2.2255 2.4787 0.6163 1.2044 0.7165 2.1053 0.7096 0.6904 0.9644 1.6839 1.7746 1.1510 1.2903 0.7718 0.8342 1.2191 0.7577 0.9489 3.4748 1.3706 1.7166 1.3485 0.9673 1.0810 1.1298 1.5225 1.8428 2.3602 1.3642 0.9218 1.0851 2.4987 1.7733 2.6053 2.5022 1.3793 3.5784 1.7441 1.3408 3.1498 2.7752 1.6459 2.0486 2.3474 1.5627 1.5314 1.4992 2.2762 3.7491 1.3520 2.9747 1.3698 1.4285 1.5128 2.9451 4.3863 9.0225 10.3067 11.0227 10.7684 11.7154 20.1402 41.5564 5.5935 5.6106 6.1499 6.1689 6.0790 6.2686 6.3645 6.4266 6.4732 6.4837 6.4876 6.5435 6.5177 6.5389 6.5918 6.5795 6.6119 6.6344 0.2784 0.1451 0.9487 0.3411 0.2765 1.2338 1.8636 1.3685 2.8095 3.4740 4.6172 4.7825 0.1240 3.1204 4.8262 1.5202 1.6603 0.5439 1.3530 0.5856 0.9814 4.4654 4.5365 1.4291 5.5566 2.1579 4.5785 3.2376 1.4404 10.5668 8.2694 0.0541 8.6274 15.3536 17.3063 8.7533 33.7301 13.6178 2.0764 6.0629 5.3990 6.5505 12.5998 36.0759 0.3070 20.7439 10.5512 17.7817 39.6581 10.8882 15.5889 126.4730 31.8661 13.7128 17.4226 54.2981 11.6761 48.3467 69.7075 100.6344 51.3477 9.2184 100.3778 23.8557 54.6612 9.3756 7.8172 0.1302 16.9478 35.6225 0.1477 59.4995 1.5773 22.0390 219.8569 18.8628 66.8598 18.9764 7.6881 191.5903 97.7077 33.0981 12.2827 15.1721 102.3224 247.3328 23.5037 244.9373 253.1695 1.6273 422.3564 40.7578 22.6312 49.0425 20.0384 25.9497 11.8728 65.6628 7.1141 9.7876 12.7972 23.6111 68.7299 2.9932 0.8385 7.7906 12.0883 9.1551 191.7059 242.4316 91.9590 44.9085 10.1330 6.1275 32.9451 799.0964 21.8174 20.0433 75.3527 15.5058 56.8386 10.6781 33.9413 15.7624 2.4454 10.8327 0.7288 4.9655 17.0983 5.4621 2.0961 11.9051 1.3425 1.2501 0.2663 -0.08 -0.01 -0.04 -0.12 0.03 -0.08 0.23 -0.03 -0.05 -0.04 -0.08 0.02 -0.05 -0.11 0.02 0.07 -0.08 0.11 -0.03 0.02 0.03 -0.02 -0.05 0.01 -0.05 -0.05 -0.01 -0.04 -0.08 0.01 0.01 -0.05 0.03 -0.01 -0.04 0.01 -0.07 -0.03 -0.03 -0.05 -0.10 0.02 -0.09 -0.00 -0.05 -0.02 -0.03 0.02 0.04 -0.03 0.00 -0.03 -0.00 0.03 0.03 -0.05 0.06 0.12 -0.01 -0.07 0.09 -0.06 0.04 0.18 -0.01 -0.10 0.17 -0.03 -0.04 0.04 0.04 0.07 -0.03 0.11 0.06 0.07 0.09 0.06 -0.06 0.22 0.03 0.03 0.20 0.02 -0.03 0.27 0.01 -0.05 -0.05 -0.01 -0.05 -0.09 0.00 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Gaussian 16 19-Sep-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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyfluthrin_beta CONF28 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 3125.6968938013 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 -0.0604563973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.930560 0.000000 6.981352 8.438078 0.000000 4.949178 6.670567 6.242306 0.000000 6.201440 7.110830 6.301159 2.254836 0.000000 4.483138 6.418108 2.726120 5.083632 5.916006 0.000000 6.766062 9.223457 7.104921 3.322572 5.150803 6.035158 0.000000 4.559300 5.259795 8.531093 3.063870 3.701972 6.938983 5.782956 0.000000 3.185065 4.110127 7.410294 2.883665 3.711812 5.632637 5.719135 1.512375 0.000000 4.571960 5.236785 7.297847 2.370693 2.378513 6.038092 5.601345 1.531408 1.539677 0.000000 5.177288 6.414439 9.037359 3.025815 4.238997 7.384781 4.932630 1.516790 2.592158 2.654556 0.000000 5.417560 5.375164 9.772525 4.511887 4.687492 8.220979 7.226529 1.518320 2.624831 2.576202 2.528139 0.000000 2.730929 2.703452 7.678657 4.219112 4.706196 5.814453 7.047980 2.621096 1.470698 2.593324 3.873241 3.073683 0.000000 5.208934 6.330784 6.464050 1.358819 1.214091 5.553619 4.613362 2.678371 2.626623 1.474459 3.183879 3.886479 3.801208 0.000000 1.746888 1.752192 7.536746 4.987956 5.704431 5.410409 7.491373 3.799150 2.493970 3.782933 4.846098 4.290391 1.332576 4.794638 0.000000 5.908242 7.826781 5.627628 1.446959 2.669722 4.920418 2.619438 4.495844 4.274605 3.700504 4.297696 5.918715 5.529216 2.385887 6.170853 0.000000 5.725206 7.645079 4.111951 2.438066 3.159191 3.676451 3.481763 5.347820 4.727690 4.308715 5.438371 6.761391 5.706844 3.079304 6.120244 1.517461 0.000000 6.258392 8.526928 6.375769 2.315490 4.033937 5.422307 1.151794 5.075681 4.952054 4.667864 4.460104 6.538402 6.277997 3.559555 6.806360 1.467956 2.480321 0.000000 4.648494 6.746150 3.624061 2.880471 3.937053 2.407582 3.972760 5.367528 4.409558 4.427180 5.580693 6.790748 5.159074 3.563312 5.288309 2.513627 1.395741 3.154749 0.000000 6.899485 8.606846 3.627883 3.600777 3.576303 4.167371 4.415844 6.451340 5.878595 5.250165 6.622819 7.778026 6.766017 3.931045 7.198274 2.527034 1.393787 3.482651 2.419820 0.000000 5.012322 6.921272 2.361937 4.191713 4.861606 1.377489 5.186672 6.466837 5.342222 5.422751 6.844053 7.810031 5.798187 4.659215 5.709488 3.790926 2.408203 4.444624 1.387002 2.790257 0.000000 7.164936 8.765930 2.364947 4.730012 4.595173 3.674873 5.530662 7.410698 6.627029 6.134745 7.732950 8.703512 7.286878 4.965791 7.533261 3.808065 2.415109 4.684291 2.797548 1.393491 2.427233 0.000000 6.318621 7.971030 1.352824 4.941941 5.124683 2.397801 5.837895 7.393510 6.373480 6.184337 7.805038 8.694153 6.837014 5.244768 6.849412 4.275503 2.759305 5.054115 2.397171 2.390320 1.394241 1.383432 0.000000 3.824085 5.286822 3.433481 5.412732 6.030552 1.392454 6.949063 6.695893 5.265476 5.802674 7.384987 7.810414 5.104751 5.625376 4.541692 5.575891 4.458949 6.248190 3.204143 5.000190 2.382046 4.529400 3.288832 0.000000 3.967625 5.269640 4.353886 6.607224 7.345974 2.355935 7.967855 7.598777 6.109818 6.868199 8.290567 8.627380 5.723036 6.857830 4.868886 6.841128 5.771578 7.379100 4.451776 6.339649 3.621828 5.796451 4.479380 1.393630 0.000000 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6.090708 7.868338 6.795228 3.864922 3.401974 3.405690 2.156198 2.152828 1.083485 6.272821 6.833642 9.664728 9.065985 8.668230 7.543102 8.304772 9.094500 5.326232 9.256568 6.394271 9.197613 8.531319 4.309168 4.296939 2.487403 2.484001 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:2.4295,.3855,1.6948;4.5972,.4973,-.2742;-3.2041,3.6698,-.7981;-1.4664,-2.2496,.1545;-1.6804,-2.3064,-2.0894;-1.2843,2.7732,.9172;-3.6049,-2.5103,2.684;1.2675,-3.5742,-.2435;1.4059,-2.0821,-.0394;.4806,-2.6198,-1.1464;.5757,-4.3731,.8446;2.3748,-4.3526,-.9314;2.6109,-1.3307,-.4217;-.9752,-2.39,-1.1046;3.1213,-.2938,.2416;-2.8513,-1.8452,.2651;-2.9946,-.3547,.0187;-3.2565,-2.2281,1.623;-2.0899,.5245,.6159;-3.9831,.1268,-.8377;-2.157,1.881,.3342;-4.0724,1.4915,-1.1048;-3.1524,2.3461,-.5241;-.0375,2.9683,.3286;.7766,3.9144,.9485;.3955,2.2732,-.7983;2.0442,4.1644,.4315;1.6707,2.5346,-1.3022;2.4982,3.4761,-.6955;.8748,-1.7039,.8245;.8529,-2.5458,-2.1606;.0781,-5.2492,.4162;1.3252,-4.729,1.5584;-.164,-3.7915,1.3919;2.8188,-3.8151,-1.7708;3.1698,-4.5852,-.2157;1.9787,-5.2981,-1.314;3.1442,-1.6431,-1.3123;-3.4647,-2.4081,-.4425;-1.3101,.1674,1.2778;-4.6772,-.5588,-1.3091;-4.8278,1.8924,-1.7695;.409,4.4374,1.8237;-.2377,1.5366,-1.2757;2.68,4.8983,.9145;2.0141,1.9878,-2.1732;3.4891,3.6673,-1.0898; 0.1570122 0.1447145 0.0885074 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= 7.35D-07 NBFU= 761 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= 777 777 777 777 777 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23509012172 -2150.23509012190 -0.000000000175 -2150.23509012 2 2.143020356859e+03 -1.130652843399e+04 3.887634936382e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.78620 0.79013 0.79478 0.80152 0.80987 0.81366 0.81864 0.82521 0.82961 0.83799 0.84110 0.84332 0.84645 0.84988 0.85582 0.85987 0.86919 0.87164 0.87847 0.88124 0.88966 0.89569 0.90302 0.90682 0.91049 0.91348 0.91897 0.92826 0.93507 0.94384 0.94735 0.95093 0.95447 0.95837 0.96205 0.97114 0.98061 0.98848 0.99309 1.00377 1.00447 1.00926 1.01630 1.01927 1.02547 1.03102 1.03792 1.04053 1.04894 1.05146 1.06627 1.06866 1.07284 1.07958 1.08581 1.09208 1.09345 1.10378 1.10836 1.11688 1.12294 1.12389 1.13026 1.14723 1.15405 1.16441 1.17255 1.18845 1.19333 1.19691 1.20653 1.21616 1.22722 1.24465 1.25047 1.25206 1.27030 1.27710 1.28256 1.29860 1.30758 1.31683 1.32370 1.32864 1.34395 1.35717 1.36836 1.37478 1.38685 1.39539 1.39641 1.42287 1.42598 1.43997 1.44849 1.45721 1.46051 1.47384 1.47650 1.48766 1.49147 1.50015 1.50478 1.50818 1.51274 1.51715 1.52365 1.52792 1.53061 1.53780 1.55284 1.55757 1.57071 1.57534 1.58017 1.58500 1.58837 1.59417 1.59730 1.60591 1.60868 1.61772 1.62617 1.63233 1.63465 1.64182 1.64622 1.65008 1.66693 1.66856 1.67193 1.67712 1.68477 1.69584 1.70395 1.71249 1.71635 1.72895 1.73289 1.73515 1.74696 1.75477 1.75594 1.76390 1.76680 1.77108 1.79026 1.79308 1.80136 1.81071 1.81565 1.82559 1.83262 1.84123 1.84283 1.84879 1.86309 1.86970 1.88097 1.89386 1.90578 1.91408 1.92240 1.92830 1.93221 1.93501 1.94145 1.94710 1.96121 1.96581 1.97514 1.97940 1.98521 1.99265 1.99633 2.00608 2.01298 2.01800 2.02677 2.02952 2.04235 2.04958 2.05449 2.06104 2.06825 2.07488 2.08184 2.09623 2.09968 2.10258 2.11123 2.12963 2.13939 2.14628 2.16208 2.16751 2.18619 2.19987 2.20560 2.21478 2.22692 2.23283 2.24282 2.25540 2.27970 2.28116 2.30249 2.32242 2.32320 2.33411 2.33835 2.35039 2.35299 2.35698 2.38023 2.40017 2.40977 2.41710 2.42610 2.44396 2.45166 2.46147 2.47533 2.48352 2.48991 2.50134 2.51508 2.53200 2.53351 2.54814 2.56203 2.56475 2.57648 2.58573 2.60907 2.62046 2.62649 2.63727 2.64204 2.65254 2.65349 2.66741 2.69121 2.69158 2.71090 2.72451 2.72585 2.73145 2.73618 2.74243 2.75161 2.75761 2.76152 2.76727 2.77511 2.77990 2.78964 2.79232 2.80283 2.80790 2.81547 2.82143 2.82555 2.82641 2.83863 2.84267 2.84942 2.85810 2.86969 2.88172 2.89003 2.89583 2.90158 2.90770 2.92654 2.93853 2.94078 2.94827 2.95519 2.96569 2.97229 2.97852 2.99226 3.00743 3.01852 3.03645 3.05432 3.06076 3.07681 3.08158 3.09867 3.10335 3.10786 3.11859 3.12670 3.14664 3.15229 3.15787 3.16948 3.17762 3.18921 3.19536 3.21339 3.22641 3.24176 3.26906 3.31358 3.32096 3.34451 3.35824 3.37144 3.39069 3.39599 3.41385 3.41989 3.45664 3.46165 3.52424 3.55515 3.56399 3.58163 3.59815 3.63822 3.64441 3.66801 3.69048 3.70164 3.72050 3.78182 3.78524 3.79099 3.80958 3.83136 3.84324 3.85532 3.88782 3.90974 3.96734 3.97083 3.98090 4.00254 4.01264 4.03828 4.07703 4.09108 4.10745 4.13791 4.16386 4.16766 4.17914 4.19173 4.22901 4.26155 4.30943 4.33279 4.53719 4.55888 4.63834 4.84661 4.84841 4.87883 5.11881 5.14008 5.17010 5.24446 5.41752 5.44451 5.64664 5.88083 5.89232 6.35051 6.46555 6.75460 9.79284 9.84235 23.53369 23.56286 23.65327 23.77439 23.79875 23.86885 23.88369 23.92057 23.95229 23.95493 23.96745 23.98680 23.99575 24.01352 24.04167 24.08101 24.08624 24.10141 24.16866 24.18279 24.19949 24.35365 25.95393 26.01628 26.14188 26.19433 26.60755 26.69289 35.87605 49.92746 49.98977 50.02349 66.81435 215.79025 215.84780 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 0.079137 0.172884 -0.165426 0.132976 -0.264400 -0.062837 -0.318699 0.580217 0.342858 -0.230384 -0.556725 -0.530633 -1.763529 -0.438221 0.744822 0.439952 0.827335 -0.435252 -0.276940 -0.690359 -0.139349 0.179784 0.156692 -0.504703 -0.566614 0.501470 -0.202045 -0.098196 -0.113839 0.200863 0.204584 0.165345 0.165139 0.163297 0.151875 0.172028 0.169407 0.195526 0.243685 0.193806 0.168778 0.180667 0.158566 0.188138 0.161774 0.159722 0.156827 -0.00000 2.1841 -3.6046 -3.9025 5.7440 -180.0849 -183.4838 -197.9849 -6.5704 8.8556 9.5818 7.0996 3.7007 -10.8003 -6.5704 8.8556 9.5818 -49.7078 -62.5948 -31.8432 93.4248 20.3303 -103.2934 63.7131 52.5680 -1.6529 -14.8899 -7395.5423 -7183.0146 -1628.4758 -102.4178 348.4797 9.4768 231.9271 154.8107 95.4795 -2472.3239 -1660.6748 -1559.9912 116.8829 105.5185 -201.4446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ01 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Cyfluthrin_beta CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2350901 RMSD=4.473e-10 Dipole=-1.0051468,1.270781,-1.5753477 Quadrupole=7.0729984,1.3374069,-8.4104053,-3.9776938,-4.853967,-8.2009315 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.4655481649 -0.720431099 1.5611518264 0 -4.5151643603 -1.1603073892 -0.4867169576 0 3.6906234921 -3.1151283001 -0.6985510899 0 1.0423647791 2.4733745997 0.1510059606 0 1.3301884782 2.5606417345 -2.0836812021 0 1.5936119335 -2.5186201869 0.9380460638 0 3.0193866779 3.0565000113 2.7569289178 0 -1.8433927841 3.3685266711 -0.3573272986 0 -1.7620426368 1.8727606171 -0.1491334337 0 -0.8874968772 2.5437766955 -1.2240805923 0 -1.3221728654 4.2635711267 0.750768823 0 -3.0288846535 3.9698128337 -1.091057778 0 -2.8241580133 0.9472898549 -0.5714701996 0 0.5837131321 2.5371216278 -1.126477868 0 -3.1965519954 -0.1545692523 0.0789059004 0 2.4673078307 2.2834614485 0.3158071413 0 2.8436914668 0.8317424607 0.0844288882 0 2.7581381696 2.7241444325 1.6855190376 0 2.0604819829 -0.1740183031 0.6528664559 0 3.9254929489 0.5049946391 -0.7314040427 0 2.3426612334 -1.5048280122 0.3825033922 0 4.2303048522 -0.8306382035 -0.9863391792 0 3.4288237563 -1.8142983712 -0.4350453111 0 0.4139348388 -2.9005613139 0.3044766184 0 -0.2705650168 -3.9586857493 0.8994861043 0 -0.0762717943 -2.279764269 -0.8421341062 0 -1.4652069112 -4.3980691937 0.3370338374 0 -1.2771693103 -2.7315769973 -1.3916900537 0 -1.9751301045 -3.78710465 -0.8103935935 0 -1.2130384813 1.5798453288 0.7363719898 0 -1.2055599503 2.4136128638 -2.2510016173 0 -0.9470116703 5.2046965597 0.335773139 0 -2.1434875534 4.5022436858 1.4338109121 0 -0.5243232355 3.8010681314 1.3290977366 0 -3.354210593 3.3707324743 -1.9430354511 0 -3.8764730762 4.0797401533 -0.4070905166 0 -2.7661468792 4.9641803921 -1.4645798187 0 -3.3644285874 1.1748295541 -1.4833230319 0 3.0148519239 2.9323326908 -0.3718781936 0 1.2111138765 0.0612507325 1.2829053785 0 4.5251829026 1.2874965193 -1.1808079076 0 5.0622970403 -1.1128331236 -1.619785908 0 0.1384864554 -4.4194562382 1.7911697061 0 0.4558364281 -1.4559906189 -1.300163774 0 -2.0005001655 -5.2195521251 0.8005527696 0 -1.6660893505 -2.243536577 -2.2784011262 0 -2.9100115336 -4.1264145946 -1.240284186 Gaussian 16 19-Sep-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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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:-2.4655,-.7204,1.5612;-4.5152,-1.1603,-.4867;3.6906,-3.1151,-.6986;1.0424,2.4734,.151;1.3302,2.5606,-2.0837;1.5936,-2.5186,.938;3.0194,3.0565,2.7569;-1.8434,3.3685,-.3573;-1.762,1.8728,-.1491;-.8875,2.5438,-1.2241;-1.3222,4.2636,.7508;-3.0289,3.9698,-1.0911;-2.8242,.9473,-.5715;.5837,2.5371,-1.1265;-3.1966,-.1546,.0789;2.4673,2.2835,.3158;2.8437,.8317,.0844;2.7581,2.7241,1.6855;2.0605,-.174,.6529;3.9255,.505,-.7314;2.3427,-1.5048,.3825;4.2303,-.8306,-.9863;3.4288,-1.8143,-.435;.4139,-2.9006,.3045;-.2706,-3.9587,.8995;-.0763,-2.2798,-.8421;-1.4652,-4.3981,.337;-1.2772,-2.7316,-1.3917;-1.9751,-3.7871,-.8104;-1.213,1.5798,.7364;-1.2056,2.4136,-2.251;-.947,5.2047,.3358;-2.1435,4.5022,1.4338;-.5243,3.8011,1.3291;-3.3542,3.3707,-1.943;-3.8765,4.0797,-.4071;-2.7661,4.9642,-1.4646;-3.3644,1.1748,-1.4833;3.0149,2.9323,-.3719;1.2111,.0613,1.2829;4.5252,1.2875,-1.1808;5.0623,-1.1128,-1.6198;.1385,-4.4195,1.7912;.4558,-1.456,-1.3002;-2.0005,-5.2196,.8006;-1.6661,-2.2435,-2.2784;-2.91,-4.1264,-1.2403; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cyfluthrin_beta CONF28 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 3125.6968938013 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 -0.0604563973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.930560 0.000000 6.981352 8.438078 0.000000 4.949178 6.670567 6.242306 0.000000 6.201440 7.110830 6.301159 2.254836 0.000000 4.483138 6.418108 2.726120 5.083632 5.916006 0.000000 6.766062 9.223457 7.104921 3.322572 5.150803 6.035158 0.000000 4.559300 5.259795 8.531093 3.063870 3.701972 6.938983 5.782956 0.000000 3.185065 4.110127 7.410294 2.883665 3.711812 5.632637 5.719135 1.512375 0.000000 4.571960 5.236785 7.297847 2.370693 2.378513 6.038092 5.601345 1.531408 1.539677 0.000000 5.177288 6.414439 9.037359 3.025815 4.238997 7.384781 4.932630 1.516790 2.592158 2.654556 0.000000 5.417560 5.375164 9.772525 4.511887 4.687492 8.220979 7.226529 1.518320 2.624831 2.576202 2.528139 0.000000 2.730929 2.703452 7.678657 4.219112 4.706196 5.814453 7.047980 2.621096 1.470698 2.593324 3.873241 3.073683 0.000000 5.208934 6.330784 6.464050 1.358819 1.214091 5.553619 4.613362 2.678371 2.626623 1.474459 3.183879 3.886479 3.801208 0.000000 1.746888 1.752192 7.536746 4.987956 5.704431 5.410409 7.491373 3.799150 2.493970 3.782933 4.846098 4.290391 1.332576 4.794638 0.000000 5.908242 7.826781 5.627628 1.446959 2.669722 4.920418 2.619438 4.495844 4.274605 3.700504 4.297696 5.918715 5.529216 2.385887 6.170853 0.000000 5.725206 7.645079 4.111951 2.438066 3.159191 3.676451 3.481763 5.347820 4.727690 4.308715 5.438371 6.761391 5.706844 3.079304 6.120244 1.517461 0.000000 6.258392 8.526928 6.375769 2.315490 4.033937 5.422307 1.151794 5.075681 4.952054 4.667864 4.460104 6.538402 6.277997 3.559555 6.806360 1.467956 2.480321 0.000000 4.648494 6.746150 3.624061 2.880471 3.937053 2.407582 3.972760 5.367528 4.409558 4.427180 5.580693 6.790748 5.159074 3.563312 5.288309 2.513627 1.395741 3.154749 0.000000 6.899485 8.606846 3.627883 3.600777 3.576303 4.167371 4.415844 6.451340 5.878595 5.250165 6.622819 7.778026 6.766017 3.931045 7.198274 2.527034 1.393787 3.482651 2.419820 0.000000 5.012322 6.921272 2.361937 4.191713 4.861606 1.377489 5.186672 6.466837 5.342222 5.422751 6.844053 7.810031 5.798187 4.659215 5.709488 3.790926 2.408203 4.444624 1.387002 2.790257 0.000000 7.164936 8.765930 2.364947 4.730012 4.595173 3.674873 5.530662 7.410698 6.627029 6.134745 7.732950 8.703512 7.286878 4.965791 7.533261 3.808065 2.415109 4.684291 2.797548 1.393491 2.427233 0.000000 6.318621 7.971030 1.352824 4.941941 5.124683 2.397801 5.837895 7.393510 6.373480 6.184337 7.805038 8.694153 6.837014 5.244768 6.849412 4.275503 2.759305 5.054115 2.397171 2.390320 1.394241 1.383432 0.000000 3.824085 5.286822 3.433481 5.412732 6.030552 1.392454 6.949063 6.695893 5.265476 5.802674 7.384987 7.810414 5.104751 5.625376 4.541692 5.575891 4.458949 6.248190 3.204143 5.000190 2.382046 4.529400 3.288832 0.000000 3.967625 5.269640 4.353886 6.607224 7.345974 2.355935 7.967855 7.598777 6.109818 6.868199 8.290567 8.627380 5.723036 6.857830 4.868886 6.841128 5.771578 7.379100 4.451776 6.339649 3.621828 5.796451 4.479380 1.393630 0.000000 3.730408 4.591652 3.861081 4.982971 5.191252 2.452469 7.142274 5.938093 4.534924 4.906171 6.848711 6.916437 4.247119 4.870197 3.885990 5.351042 4.366484 6.281880 3.351852 4.876604 2.819840 4.546137 3.559224 1.392985 2.426884 0.000000 4.003020 4.523705 5.413036 7.317053 7.880213 3.640044 9.029844 7.806739 6.296648 7.138631 8.672696 8.631685 5.589722 7.378131 4.590368 7.752933 6.780955 8.389337 5.511156 7.364865 4.782549 6.849579 5.587800 2.403074 1.391610 2.794064 0.000000 3.765133 3.711129 5.030558 5.903530 5.940096 3.703297 8.317047 6.213033 4.793639 5.292381 7.316027 6.933074 4.074309 5.593962 3.533787 6.487470 5.644260 7.451028 4.675600 6.162716 4.213769 5.840389 4.889063 2.401119 2.787209 1.395816 2.408535 0.000000 3.907585 3.668324 5.706560 7.015922 7.269132 4.171572 9.192710 7.171170 5.702346 6.436936 8.226601 7.833195 4.815851 6.829599 3.934214 7.606271 6.734649 8.427916 5.610854 7.296966 5.027436 6.875978 5.765030 2.781461 2.420469 2.424612 1.396384 1.392549 0.000000 2.745963 4.461885 6.938853 2.495574 3.922074 4.971456 4.916969 2.189271 1.082278 2.208736 2.685982 3.514078 2.169397 2.759512 2.715655 3.770530 4.176332 4.240347 3.714693 5.451071 4.720533 6.197431 5.868502 4.786190 5.620515 4.322095 5.996542 4.808443 5.637146 0.000000 5.093360 5.180645 7.546502 3.290346 2.545512 6.506329 6.583528 2.214654 2.240545 1.082901 3.527970 2.663032 2.755139 2.116910 3.998509 4.482790 4.934875 5.594956 5.078909 5.681523 5.905879 6.455475 6.530731 6.115037 7.169796 5.028716 7.291389 5.216946 6.412214 3.101552 0.000000 6.238160 7.343125 9.581074 3.384062 4.246225 8.152737 5.119478 2.157639 3.464276 3.084993 1.094844 2.809801 4.740494 3.405474 5.817916 4.493505 5.792696 4.658657 6.170587 6.853274 7.472741 8.060884 8.307129 8.218781 9.205592 7.626454 9.616737 8.128811 9.122676 3.656610 3.814236 0.000000 5.234145 6.432555 9.828946 3.988929 5.311214 7.968954 5.522326 2.140922 3.092797 3.532349 1.094563 2.728071 4.137893 4.225448 4.962924 5.237591 6.337615 5.220242 6.336455 7.582788 7.570713 8.655749 8.627977 7.913111 8.682204 7.446404 8.993250 7.814226 8.589418 3.145245 4.338194 1.769373 0.000000 4.926069 6.621121 8.349306 2.367526 4.077368 6.676603 3.892424 2.184277 2.726809 2.869041 1.088548 3.486898 4.128613 2.975762 4.934658 3.504247 4.659358 3.472946 4.789553 5.908522 6.104767 7.029967 7.090269 6.844123 7.775779 6.472366 8.312359 7.116524 8.016398 2.399892 3.899516 1.770743 1.767570 0.000000 5.459548 4.898877 9.656336 4.951781 4.756009 8.213772 7.925349 2.190216 2.827897 2.699153 3.490404 1.091146 2.834647 4.107179 4.067045 6.338344 6.997933 7.137597 6.973009 7.916728 7.850705 8.723053 8.669956 7.653715 8.444476 6.624574 8.313924 6.469642 7.376949 3.869253 2.372261 3.788271 3.761550 4.347448 0.000000 5.376461 5.279428 10.445670 5.204503 5.676966 8.675804 7.655777 2.154464 3.067265 3.458415 2.810495 1.094670 3.308570 4.773935 4.316001 6.632703 7.480086 7.087646 7.380068 8.588053 8.395742 9.495641 9.386577 8.224265 8.906515 7.421192 8.845404 7.356620 8.103395 3.827645 3.648255 3.224766 2.563331 3.785356 1.770474 0.000000 6.446722 6.443961 10.370724 4.828974 4.789598 8.987347 7.411665 2.150254 3.506494 3.073356 2.735632 1.094220 4.115388 4.150481 5.363692 6.143702 7.137700 6.742300 7.360775 8.074647 8.447467 9.097196 9.240421 8.665832 9.562127 7.752264 9.622368 7.838817 8.811280 4.325512 3.091809 2.570675 3.000293 3.766064 1.764601 1.770125 0.000000 3.697138 2.787522 8.294177 4.876175 4.931565 6.639787 7.891357 2.897192 2.198820 2.841903 4.324616 2.842251 1.084040 4.191778 2.058165 6.202829 6.412200 7.065958 5.984342 7.359145 6.575161 7.870760 7.495469 5.837899 6.450019 4.812205 6.162625 4.430018 5.196516 3.117621 2.604732 5.039131 4.590431 4.782577 2.243531 3.139900 3.836336 0.000000 6.863969 8.571116 6.093863 2.091592 2.430332 5.783486 3.131273 4.877809 4.898064 4.013172 4.673576 6.174167 6.170435 2.576053 6.950806 1.092588 2.156384 2.083777 3.407395 2.617345 4.550750 4.001854 4.765068 6.422218 7.739281 6.078005 8.620225 7.179229 8.381113 4.575205 4.648876 4.621771 5.686264 4.021664 6.574624 6.986283 6.224335 6.709646 0.000000 3.769123 6.116701 4.490381 2.669834 4.194644 2.630773 3.796592 4.791498 3.764567 4.105129 4.935606 6.236196 4.528487 3.511224 4.574244 2.729748 2.166867 3.105863 1.083387 3.409135 2.131602 3.880780 3.374504 3.219495 4.301427 3.413723 5.286104 4.598358 5.417000 2.912275 4.884917 5.657703 5.567633 4.123119 6.496272 6.699842 6.885201 5.461471 3.772915 0.000000 7.773058 9.391559 4.506902 3.912807 3.555850 5.250731 4.571933 6.750375 6.398132 5.556727 6.839560 8.016658 7.382401 4.135178 7.955603 2.732518 2.153125 3.660906 3.401931 1.083467 3.873554 2.147386 3.373321 6.053781 7.406028 5.832104 8.397278 7.061495 8.254868 6.057081 5.937581 6.898506 7.851242 6.173749 8.185701 8.887243 8.170803 7.896213 2.375069 4.307739 0.000000 8.181736 9.644370 2.596025 5.670665 5.257209 4.533268 6.380631 8.328562 7.592641 6.994814 8.676791 9.569747 8.218226 5.798555 8.486013 4.692047 3.407042 5.563864 3.880363 2.167698 3.399888 1.083097 2.136328 5.339104 6.548666 5.326477 7.565066 6.546846 7.571805 7.223699 7.219438 8.935725 9.632075 8.003291 9.541722 10.408413 9.911545 8.732796 4.702411 4.963436 2.498555 0.000000 4.529535 6.121053 4.529642 7.142706 8.071951 2.541336 8.069833 8.318447 6.853377 7.657088 8.866280 9.419093 6.569726 7.556776 5.678344 7.247704 6.148674 7.609518 4.797243 6.704850 3.916348 6.110413 4.750705 2.143168 1.083851 3.399808 2.164902 3.870867 3.411067 6.239458 8.052108 9.793917 9.215847 8.260136 9.318276 9.653424 10.348403 7.368090 8.185417 4.635256 7.787494 6.841950 0.000000 4.154836 5.045788 3.684905 4.229636 4.184701 2.726408 6.587440 5.426911 4.162264 4.220008 6.330958 6.451849 4.130994 3.998933 4.115273 4.543224 3.585062 5.629247 2.834196 4.025850 2.528609 3.838771 3.116965 2.159493 3.410220 1.082374 3.876422 2.153789 3.403464 4.018572 4.317194 7.000645 7.052068 5.959060 6.182799 7.085958 7.185180 4.642110 5.164074 3.089452 4.909231 4.630269 4.294087 0.000000 4.586597 4.945510 6.250184 8.298317 8.941125 4.497953 9.875207 8.667206 7.159586 8.099827 9.507483 9.438230 6.371091 8.399857 5.254081 8.745942 7.784420 9.302157 6.478487 8.380616 5.730357 7.828057 6.526869 3.384273 2.142953 3.878586 1.084538 3.393988 2.155852 6.845146 8.258881 10.487651 9.743448 9.155875 9.118816 9.563185 10.460662 6.925641 9.642696 6.199517 9.426135 8.520932 2.489325 4.960947 0.000000 4.207274 3.535639 5.652431 5.957096 5.665309 4.587685 8.683238 5.934409 4.635395 4.963483 7.185861 6.470912 3.799488 5.407701 3.501856 6.656471 5.947977 7.743662 5.173255 6.419768 4.867873 6.199449 5.435103 3.380745 3.871459 2.142824 3.394535 1.084296 2.152476 4.890027 4.679944 7.926358 7.714530 7.131264 5.872158 6.954957 7.336458 3.898940 7.234339 5.125744 7.211432 6.854447 4.955051 2.465714 4.295167 0.000000 4.432416 3.455745 6.699594 7.817556 7.962872 5.254784 10.135568 7.621774 6.204720 6.970099 8.767975 8.098475 5.118316 7.524744 4.194988 8.510199 7.709947 9.360470 6.626557 8.272426 6.090708 7.868338 6.795228 3.864922 3.401974 3.405690 2.156198 2.152828 1.083485 6.272821 6.833642 9.664728 9.065985 8.668230 7.543102 8.304772 9.094500 5.326232 9.256568 6.394271 9.197613 8.531319 4.309168 4.296939 2.487403 2.484001 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:2.4295,.3855,1.6948;4.5972,.4973,-.2742;-3.2041,3.6698,-.7981;-1.4664,-2.2496,.1545;-1.6804,-2.3064,-2.0894;-1.2843,2.7732,.9172;-3.6049,-2.5103,2.684;1.2675,-3.5742,-.2435;1.4059,-2.0821,-.0394;.4806,-2.6198,-1.1464;.5757,-4.3731,.8446;2.3748,-4.3526,-.9314;2.6109,-1.3307,-.4217;-.9752,-2.39,-1.1046;3.1213,-.2938,.2416;-2.8513,-1.8452,.2651;-2.9946,-.3547,.0187;-3.2565,-2.2281,1.623;-2.0899,.5245,.6159;-3.9831,.1268,-.8377;-2.157,1.881,.3342;-4.0724,1.4915,-1.1048;-3.1524,2.3461,-.5241;-.0375,2.9683,.3286;.7766,3.9144,.9485;.3955,2.2732,-.7983;2.0442,4.1644,.4315;1.6707,2.5346,-1.3022;2.4982,3.4761,-.6955;.8748,-1.7039,.8245;.8529,-2.5458,-2.1606;.0781,-5.2492,.4162;1.3252,-4.729,1.5584;-.164,-3.7915,1.3919;2.8188,-3.8151,-1.7708;3.1698,-4.5852,-.2157;1.9787,-5.2981,-1.314;3.1442,-1.6431,-1.3123;-3.4647,-2.4081,-.4425;-1.3101,.1674,1.2778;-4.6772,-.5588,-1.3091;-4.8278,1.8924,-1.7695;.409,4.4374,1.8237;-.2377,1.5366,-1.2757;2.68,4.8983,.9145;2.0141,1.9878,-2.1732;3.4891,3.6673,-1.0898; 0.1570122 0.1447145 0.0885074 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= 7.35D-07 NBFU= 761 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= 777 777 777 777 777 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23509012173 -2150.23509012179 -0.000000000062 -2150.23509012 2 2.143020356859e+03 -1.130652843399e+04 3.887634936382e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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 4.5660 271.54 0.0172 0.000 112 113 0.68907 112 115 0.11761 -2150.06729160 2 Singlet-A 4.8057 257.99 0.0038 0.000 112 113 -0.10705 112 114 -0.36093 112 115 0.58604 3 Singlet-A 4.8853 253.79 0.0303 0.000 111 113 0.64707 111 114 -0.22205 4 Singlet-A 4.9104 252.49 0.0061 0.000 112 114 0.59613 112 115 0.35624 5 Singlet-A 5.0253 246.72 0.1307 0.000 111 113 0.26253 111 114 0.60383 111 115 0.10156 111 118 -0.13210 6 Singlet-A 5.1079 242.73 0.0532 0.000 108 113 -0.23119 108 114 -0.12765 108 115 0.25863 109 113 0.47436 109 115 0.19732 110 113 0.16469 110 115 0.14335 7 Singlet-A 5.1345 241.47 0.0193 0.000 110 119 -0.24561 112 116 0.54685 112 117 -0.28199 8 Singlet-A 5.1990 238.48 0.0256 0.000 111 115 0.19778 111 116 0.51137 111 117 0.37848 9 Singlet-A 5.2641 235.53 0.0025 0.000 110 113 -0.11930 111 114 -0.15917 111 115 0.64831 111 116 -0.11425 111 117 -0.13491 10 Singlet-A 5.3223 232.95 0.0096 0.000 109 113 -0.15616 110 113 0.55143 112 116 0.25288 112 117 0.28707 PT69428.300S 2024-09-19T18:40:03.000 -101.57093 -101.57008 -24.70716 -19.19330 -19.17679 -19.13262 -14.33758 -10.32603 -10.29511 -10.28860 -10.27718 -10.25584 -10.24463 -10.23657 -10.21183 -10.21168 -10.20432 -10.20283 -10.20192 -10.19870 -10.19837 -10.19644 -10.17832 -10.17809 -10.17701 -10.17519 -10.17035 -10.16389 -10.16072 -9.48562 -9.48464 -7.25043 -7.24952 -7.24023 -7.24002 -7.23923 -7.23905 -1.24576 -1.13443 -1.09463 -1.04605 -0.93779 -0.92335 -0.89802 -0.89062 -0.86106 -0.84232 -0.82185 -0.78360 -0.77465 -0.75931 -0.75429 -0.74167 -0.73347 -0.69558 -0.67359 -0.65854 -0.64392 -0.61738 -0.60833 -0.60298 -0.58646 -0.56766 -0.56474 -0.55356 -0.54605 -0.52989 -0.51189 -0.50796 -0.49954 -0.49219 -0.49146 -0.48760 -0.47610 -0.47109 -0.46466 -0.45748 -0.44512 -0.44204 -0.43962 -0.43437 -0.43017 -0.42537 -0.41972 -0.41477 -0.41142 -0.40426 -0.40137 -0.39571 -0.39075 -0.38657 -0.38193 -0.37849 -0.37630 -0.36792 -0.36690 -0.36152 -0.35178 -0.34713 -0.34621 -0.34116 -0.33748 -0.33467 -0.33111 -0.32123 -0.31092 -0.29227 -0.27630 -0.26597 -0.26188 -0.24576 -0.23789 -0.04638 -0.03805 -0.03459 -0.02068 -0.01594 -0.00932 -0.00718 -0.00322 0.00244 0.00886 0.01218 0.01382 0.01636 0.01989 0.02544 0.02957 0.03103 0.03404 0.03959 0.04138 0.04810 0.04985 0.05344 0.05387 0.05889 0.06291 0.06540 0.06883 0.07137 0.07789 0.07887 0.08292 0.08547 0.08654 0.09294 0.09491 0.09612 0.09825 0.10068 0.10387 0.10587 0.10806 0.11189 0.11418 0.11784 0.12017 0.12133 0.12458 0.12861 0.13008 0.13241 0.13737 0.13964 0.14180 0.14347 0.14469 0.14670 0.14876 0.15232 0.15425 0.15562 0.15890 0.15961 0.16517 0.16767 0.17010 0.17293 0.17660 0.17701 0.17895 0.18260 0.18587 0.18773 0.19005 0.19253 0.19545 0.19728 0.20074 0.20282 0.20382 0.20550 0.20859 0.20924 0.21108 0.21304 0.21468 0.21834 0.22011 0.22112 0.22411 0.22562 0.22882 0.23108 0.23286 0.23339 0.23530 0.23642 0.23982 0.24074 0.24377 0.24446 0.24982 0.25179 0.25494 0.25557 0.25631 0.25964 0.26214 0.26500 0.26638 0.26862 0.26980 0.27235 0.27323 0.27488 0.27840 0.28122 0.28479 0.28751 0.28896 0.29022 0.29364 0.29390 0.29811 0.30049 0.30409 0.30936 0.31311 0.31584 0.31792 0.31920 0.32101 0.32284 0.32789 0.33155 0.33725 0.33903 0.34088 0.34531 0.34986 0.35169 0.35516 0.35845 0.36050 0.36429 0.36851 0.37102 0.37595 0.37820 0.38283 0.38557 0.38774 0.39330 0.39615 0.40128 0.40537 0.40716 0.41118 0.41914 0.42655 0.43213 0.43941 0.44389 0.44822 0.46043 0.46213 0.47198 0.47518 0.48127 0.48626 0.49188 0.49528 0.50239 0.51099 0.51279 0.51756 0.52658 0.52927 0.53591 0.53888 0.54388 0.55000 0.55629 0.56206 0.56308 0.57018 0.57200 0.57678 0.58296 0.58476 0.59094 0.59773 0.60054 0.60384 0.60671 0.61184 0.61944 0.61970 0.62161 0.62776 0.63640 0.63852 0.64629 0.65034 0.65179 0.65910 0.66575 0.67010 0.67251 0.67783 0.68020 0.68198 0.68694 0.69073 0.69229 0.69444 0.70316 0.70426 0.70850 0.71249 0.71619 0.71919 0.72218 0.72380 0.72764 0.73084 0.73477 0.73807 0.74338 0.74754 0.75059 0.75509 0.75592 0.76686 0.76814 0.77476 0.77673 0.78035 0.78417 0.78620 0.79013 0.79478 0.80152 0.80987 0.81366 0.81864 0.82521 0.82961 0.83799 0.84110 0.84332 0.84645 0.84988 0.85582 0.85987 0.86919 0.87164 0.87847 0.88124 0.88966 0.89569 0.90302 0.90682 0.91049 0.91348 0.91897 0.92826 0.93507 0.94384 0.94735 0.95093 0.95447 0.95837 0.96205 0.97114 0.98061 0.98848 0.99309 1.00377 1.00447 1.00926 1.01630 1.01927 1.02547 1.03102 1.03792 1.04053 1.04894 1.05146 1.06627 1.06866 1.07284 1.07958 1.08581 1.09208 1.09345 1.10378 1.10836 1.11688 1.12294 1.12389 1.13026 1.14723 1.15405 1.16441 1.17255 1.18845 1.19333 1.19691 1.20653 1.21616 1.22722 1.24465 1.25047 1.25206 1.27030 1.27710 1.28256 1.29860 1.30758 1.31683 1.32370 1.32864 1.34395 1.35717 1.36836 1.37478 1.38685 1.39539 1.39641 1.42287 1.42598 1.43997 1.44849 1.45721 1.46051 1.47384 1.47650 1.48766 1.49147 1.50015 1.50478 1.50818 1.51274 1.51715 1.52365 1.52792 1.53061 1.53780 1.55284 1.55757 1.57071 1.57534 1.58017 1.58500 1.58837 1.59417 1.59730 1.60591 1.60868 1.61772 1.62617 1.63233 1.63465 1.64182 1.64622 1.65008 1.66693 1.66856 1.67193 1.67712 1.68477 1.69584 1.70395 1.71249 1.71635 1.72895 1.73289 1.73515 1.74696 1.75477 1.75594 1.76390 1.76680 1.77108 1.79026 1.79308 1.80136 1.81071 1.81565 1.82559 1.83262 1.84123 1.84283 1.84879 1.86309 1.86970 1.88097 1.89386 1.90578 1.91408 1.92240 1.92830 1.93221 1.93501 1.94145 1.94710 1.96121 1.96581 1.97514 1.97940 1.98521 1.99265 1.99633 2.00608 2.01298 2.01800 2.02677 2.02952 2.04235 2.04958 2.05449 2.06104 2.06825 2.07488 2.08184 2.09623 2.09968 2.10258 2.11123 2.12963 2.13939 2.14628 2.16208 2.16751 2.18619 2.19987 2.20560 2.21478 2.22692 2.23283 2.24282 2.25540 2.27970 2.28116 2.30249 2.32242 2.32320 2.33411 2.33835 2.35039 2.35299 2.35698 2.38023 2.40017 2.40977 2.41710 2.42610 2.44396 2.45166 2.46147 2.47533 2.48352 2.48991 2.50134 2.51508 2.53200 2.53351 2.54814 2.56203 2.56475 2.57648 2.58573 2.60907 2.62046 2.62649 2.63727 2.64204 2.65254 2.65349 2.66741 2.69121 2.69158 2.71090 2.72451 2.72585 2.73145 2.73618 2.74243 2.75161 2.75761 2.76152 2.76727 2.77511 2.77990 2.78964 2.79232 2.80283 2.80790 2.81547 2.82143 2.82555 2.82641 2.83863 2.84267 2.84942 2.85810 2.86969 2.88172 2.89003 2.89583 2.90158 2.90770 2.92654 2.93853 2.94078 2.94827 2.95519 2.96569 2.97229 2.97852 2.99226 3.00743 3.01852 3.03645 3.05432 3.06076 3.07681 3.08158 3.09867 3.10335 3.10786 3.11859 3.12670 3.14664 3.15229 3.15787 3.16948 3.17762 3.18921 3.19536 3.21339 3.22641 3.24176 3.26906 3.31358 3.32096 3.34451 3.35824 3.37144 3.39069 3.39599 3.41385 3.41989 3.45664 3.46165 3.52424 3.55515 3.56399 3.58163 3.59815 3.63822 3.64441 3.66801 3.69048 3.70164 3.72050 3.78182 3.78524 3.79099 3.80958 3.83136 3.84324 3.85532 3.88782 3.90974 3.96734 3.97083 3.98090 4.00254 4.01264 4.03828 4.07703 4.09108 4.10745 4.13791 4.16386 4.16766 4.17914 4.19173 4.22901 4.26155 4.30943 4.33279 4.53719 4.55888 4.63834 4.84661 4.84841 4.87883 5.11881 5.14008 5.17010 5.24446 5.41752 5.44451 5.64664 5.88083 5.89232 6.35051 6.46555 6.75460 9.79284 9.84235 23.53369 23.56286 23.65327 23.77439 23.79875 23.86885 23.88369 23.92057 23.95229 23.95493 23.96745 23.98680 23.99575 24.01352 24.04167 24.08101 24.08624 24.10141 24.16866 24.18279 24.19949 24.35365 25.95393 26.01628 26.14188 26.19433 26.60755 26.69289 35.87605 49.92746 49.98977 50.02349 66.81435 215.79025 215.84780 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 0.079137 0.172884 -0.165426 0.132976 -0.264400 -0.062837 -0.318699 0.580217 0.342858 -0.230383 -0.556725 -0.530633 -1.763529 -0.438221 0.744823 0.439952 0.827335 -0.435252 -0.276940 -0.690359 -0.139349 0.179784 0.156692 -0.504703 -0.566614 0.501470 -0.202045 -0.098196 -0.113839 0.200863 0.204584 0.165345 0.165139 0.163297 0.151875 0.172028 0.169407 0.195526 0.243685 0.193806 0.168778 0.180667 0.158566 0.188138 0.161774 0.159722 0.156827 -0.00000 2.1841 -3.6046 -3.9025 5.7440 -180.0849 -183.4838 -197.9849 -6.5704 8.8556 9.5818 7.0996 3.7007 -10.8003 -6.5704 8.8556 9.5818 -49.7078 -62.5948 -31.8432 93.4248 20.3303 -103.2934 63.7131 52.5680 -1.6529 -14.8899 -7395.5423 -7183.0146 -1628.4758 -102.4178 348.4797 9.4768 231.9271 154.8107 95.4795 -2472.3239 -1660.6748 -1559.9912 116.8829 105.5185 -201.4446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ01 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Cyfluthrin_beta CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2350901 RMSD=4.647e-10 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.4655481649 -0.720431099 1.5611518264 0 -4.5151643603 -1.1603073892 -0.4867169576 0 3.6906234921 -3.1151283001 -0.6985510899 0 1.0423647791 2.4733745997 0.1510059606 0 1.3301884782 2.5606417345 -2.0836812021 0 1.5936119335 -2.5186201869 0.9380460638 0 3.0193866779 3.0565000113 2.7569289178 0 -1.8433927841 3.3685266711 -0.3573272986 0 -1.7620426368 1.8727606171 -0.1491334337 0 -0.8874968772 2.5437766955 -1.2240805923 0 -1.3221728654 4.2635711267 0.750768823 0 -3.0288846535 3.9698128337 -1.091057778 0 -2.8241580133 0.9472898549 -0.5714701996 0 0.5837131321 2.5371216278 -1.126477868 0 -3.1965519954 -0.1545692523 0.0789059004 0 2.4673078307 2.2834614485 0.3158071413 0 2.8436914668 0.8317424607 0.0844288882 0 2.7581381696 2.7241444325 1.6855190376 0 2.0604819829 -0.1740183031 0.6528664559 0 3.9254929489 0.5049946391 -0.7314040427 0 2.3426612334 -1.5048280122 0.3825033922 0 4.2303048522 -0.8306382035 -0.9863391792 0 3.4288237563 -1.8142983712 -0.4350453111 0 0.4139348388 -2.9005613139 0.3044766184 0 -0.2705650168 -3.9586857493 0.8994861043 0 -0.0762717943 -2.279764269 -0.8421341062 0 -1.4652069112 -4.3980691937 0.3370338374 0 -1.2771693103 -2.7315769973 -1.3916900537 0 -1.9751301045 -3.78710465 -0.8103935935 0 -1.2130384813 1.5798453288 0.7363719898 0 -1.2055599503 2.4136128638 -2.2510016173 0 -0.9470116703 5.2046965597 0.335773139 0 -2.1434875534 4.5022436858 1.4338109121 0 -0.5243232355 3.8010681314 1.3290977366 0 -3.354210593 3.3707324743 -1.9430354511 0 -3.8764730762 4.0797401533 -0.4070905166 0 -2.7661468792 4.9641803921 -1.4645798187 0 -3.3644285874 1.1748295541 -1.4833230319 0 3.0148519239 2.9323326908 -0.3718781936 0 1.2111138765 0.0612507325 1.2829053785 0 4.5251829026 1.2874965193 -1.1808079076 0 5.0622970403 -1.1128331236 -1.619785908 0 0.1384864554 -4.4194562382 1.7911697061 0 0.4558364281 -1.4559906189 -1.300163774 0 -2.0005001655 -5.2195521251 0.8005527696 0 -1.6660893505 -2.243536577 -2.2784011262 0 -2.9100115336 -4.1264145946 -1.240284186 Gaussian 16 19-Sep-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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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:-2.4655,-.7204,1.5612;-4.5152,-1.1603,-.4867;3.6906,-3.1151,-.6986;1.0424,2.4734,.151;1.3302,2.5606,-2.0837;1.5936,-2.5186,.938;3.0194,3.0565,2.7569;-1.8434,3.3685,-.3573;-1.762,1.8728,-.1491;-.8875,2.5438,-1.2241;-1.3222,4.2636,.7508;-3.0289,3.9698,-1.0911;-2.8242,.9473,-.5715;.5837,2.5371,-1.1265;-3.1966,-.1546,.0789;2.4673,2.2835,.3158;2.8437,.8317,.0844;2.7581,2.7241,1.6855;2.0605,-.174,.6529;3.9255,.505,-.7314;2.3427,-1.5048,.3825;4.2303,-.8306,-.9863;3.4288,-1.8143,-.435;.4139,-2.9006,.3045;-.2706,-3.9587,.8995;-.0763,-2.2798,-.8421;-1.4652,-4.3981,.337;-1.2772,-2.7316,-1.3917;-1.9751,-3.7871,-.8104;-1.213,1.5798,.7364;-1.2056,2.4136,-2.251;-.947,5.2047,.3358;-2.1435,4.5022,1.4338;-.5243,3.8011,1.3291;-3.3542,3.3707,-1.943;-3.8765,4.0797,-.4071;-2.7661,4.9642,-1.4646;-3.3644,1.1748,-1.4833;3.0149,2.9323,-.3719;1.2111,.0613,1.2829;4.5252,1.2875,-1.1808;5.0623,-1.1128,-1.6198;.1385,-4.4195,1.7912;.4558,-1.456,-1.3002;-2.0005,-5.2196,.8006;-1.6661,-2.2435,-2.2784;-2.91,-4.1264,-1.2403; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyfluthrin_beta CONF28 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 3125.6968938013 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 -0.0604563973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.930560 0.000000 6.981352 8.438078 0.000000 4.949178 6.670567 6.242306 0.000000 6.201440 7.110830 6.301159 2.254836 0.000000 4.483138 6.418108 2.726120 5.083632 5.916006 0.000000 6.766062 9.223457 7.104921 3.322572 5.150803 6.035158 0.000000 4.559300 5.259795 8.531093 3.063870 3.701972 6.938983 5.782956 0.000000 3.185065 4.110127 7.410294 2.883665 3.711812 5.632637 5.719135 1.512375 0.000000 4.571960 5.236785 7.297847 2.370693 2.378513 6.038092 5.601345 1.531408 1.539677 0.000000 5.177288 6.414439 9.037359 3.025815 4.238997 7.384781 4.932630 1.516790 2.592158 2.654556 0.000000 5.417560 5.375164 9.772525 4.511887 4.687492 8.220979 7.226529 1.518320 2.624831 2.576202 2.528139 0.000000 2.730929 2.703452 7.678657 4.219112 4.706196 5.814453 7.047980 2.621096 1.470698 2.593324 3.873241 3.073683 0.000000 5.208934 6.330784 6.464050 1.358819 1.214091 5.553619 4.613362 2.678371 2.626623 1.474459 3.183879 3.886479 3.801208 0.000000 1.746888 1.752192 7.536746 4.987956 5.704431 5.410409 7.491373 3.799150 2.493970 3.782933 4.846098 4.290391 1.332576 4.794638 0.000000 5.908242 7.826781 5.627628 1.446959 2.669722 4.920418 2.619438 4.495844 4.274605 3.700504 4.297696 5.918715 5.529216 2.385887 6.170853 0.000000 5.725206 7.645079 4.111951 2.438066 3.159191 3.676451 3.481763 5.347820 4.727690 4.308715 5.438371 6.761391 5.706844 3.079304 6.120244 1.517461 0.000000 6.258392 8.526928 6.375769 2.315490 4.033937 5.422307 1.151794 5.075681 4.952054 4.667864 4.460104 6.538402 6.277997 3.559555 6.806360 1.467956 2.480321 0.000000 4.648494 6.746150 3.624061 2.880471 3.937053 2.407582 3.972760 5.367528 4.409558 4.427180 5.580693 6.790748 5.159074 3.563312 5.288309 2.513627 1.395741 3.154749 0.000000 6.899485 8.606846 3.627883 3.600777 3.576303 4.167371 4.415844 6.451340 5.878595 5.250165 6.622819 7.778026 6.766017 3.931045 7.198274 2.527034 1.393787 3.482651 2.419820 0.000000 5.012322 6.921272 2.361937 4.191713 4.861606 1.377489 5.186672 6.466837 5.342222 5.422751 6.844053 7.810031 5.798187 4.659215 5.709488 3.790926 2.408203 4.444624 1.387002 2.790257 0.000000 7.164936 8.765930 2.364947 4.730012 4.595173 3.674873 5.530662 7.410698 6.627029 6.134745 7.732950 8.703512 7.286878 4.965791 7.533261 3.808065 2.415109 4.684291 2.797548 1.393491 2.427233 0.000000 6.318621 7.971030 1.352824 4.941941 5.124683 2.397801 5.837895 7.393510 6.373480 6.184337 7.805038 8.694153 6.837014 5.244768 6.849412 4.275503 2.759305 5.054115 2.397171 2.390320 1.394241 1.383432 0.000000 3.824085 5.286822 3.433481 5.412732 6.030552 1.392454 6.949063 6.695893 5.265476 5.802674 7.384987 7.810414 5.104751 5.625376 4.541692 5.575891 4.458949 6.248190 3.204143 5.000190 2.382046 4.529400 3.288832 0.000000 3.967625 5.269640 4.353886 6.607224 7.345974 2.355935 7.967855 7.598777 6.109818 6.868199 8.290567 8.627380 5.723036 6.857830 4.868886 6.841128 5.771578 7.379100 4.451776 6.339649 3.621828 5.796451 4.479380 1.393630 0.000000 3.730408 4.591652 3.861081 4.982971 5.191252 2.452469 7.142274 5.938093 4.534924 4.906171 6.848711 6.916437 4.247119 4.870197 3.885990 5.351042 4.366484 6.281880 3.351852 4.876604 2.819840 4.546137 3.559224 1.392985 2.426884 0.000000 4.003020 4.523705 5.413036 7.317053 7.880213 3.640044 9.029844 7.806739 6.296648 7.138631 8.672696 8.631685 5.589722 7.378131 4.590368 7.752933 6.780955 8.389337 5.511156 7.364865 4.782549 6.849579 5.587800 2.403074 1.391610 2.794064 0.000000 3.765133 3.711129 5.030558 5.903530 5.940096 3.703297 8.317047 6.213033 4.793639 5.292381 7.316027 6.933074 4.074309 5.593962 3.533787 6.487470 5.644260 7.451028 4.675600 6.162716 4.213769 5.840389 4.889063 2.401119 2.787209 1.395816 2.408535 0.000000 3.907585 3.668324 5.706560 7.015922 7.269132 4.171572 9.192710 7.171170 5.702346 6.436936 8.226601 7.833195 4.815851 6.829599 3.934214 7.606271 6.734649 8.427916 5.610854 7.296966 5.027436 6.875978 5.765030 2.781461 2.420469 2.424612 1.396384 1.392549 0.000000 2.745963 4.461885 6.938853 2.495574 3.922074 4.971456 4.916969 2.189271 1.082278 2.208736 2.685982 3.514078 2.169397 2.759512 2.715655 3.770530 4.176332 4.240347 3.714693 5.451071 4.720533 6.197431 5.868502 4.786190 5.620515 4.322095 5.996542 4.808443 5.637146 0.000000 5.093360 5.180645 7.546502 3.290346 2.545512 6.506329 6.583528 2.214654 2.240545 1.082901 3.527970 2.663032 2.755139 2.116910 3.998509 4.482790 4.934875 5.594956 5.078909 5.681523 5.905879 6.455475 6.530731 6.115037 7.169796 5.028716 7.291389 5.216946 6.412214 3.101552 0.000000 6.238160 7.343125 9.581074 3.384062 4.246225 8.152737 5.119478 2.157639 3.464276 3.084993 1.094844 2.809801 4.740494 3.405474 5.817916 4.493505 5.792696 4.658657 6.170587 6.853274 7.472741 8.060884 8.307129 8.218781 9.205592 7.626454 9.616737 8.128811 9.122676 3.656610 3.814236 0.000000 5.234145 6.432555 9.828946 3.988929 5.311214 7.968954 5.522326 2.140922 3.092797 3.532349 1.094563 2.728071 4.137893 4.225448 4.962924 5.237591 6.337615 5.220242 6.336455 7.582788 7.570713 8.655749 8.627977 7.913111 8.682204 7.446404 8.993250 7.814226 8.589418 3.145245 4.338194 1.769373 0.000000 4.926069 6.621121 8.349306 2.367526 4.077368 6.676603 3.892424 2.184277 2.726809 2.869041 1.088548 3.486898 4.128613 2.975762 4.934658 3.504247 4.659358 3.472946 4.789553 5.908522 6.104767 7.029967 7.090269 6.844123 7.775779 6.472366 8.312359 7.116524 8.016398 2.399892 3.899516 1.770743 1.767570 0.000000 5.459548 4.898877 9.656336 4.951781 4.756009 8.213772 7.925349 2.190216 2.827897 2.699153 3.490404 1.091146 2.834647 4.107179 4.067045 6.338344 6.997933 7.137597 6.973009 7.916728 7.850705 8.723053 8.669956 7.653715 8.444476 6.624574 8.313924 6.469642 7.376949 3.869253 2.372261 3.788271 3.761550 4.347448 0.000000 5.376461 5.279428 10.445670 5.204503 5.676966 8.675804 7.655777 2.154464 3.067265 3.458415 2.810495 1.094670 3.308570 4.773935 4.316001 6.632703 7.480086 7.087646 7.380068 8.588053 8.395742 9.495641 9.386577 8.224265 8.906515 7.421192 8.845404 7.356620 8.103395 3.827645 3.648255 3.224766 2.563331 3.785356 1.770474 0.000000 6.446722 6.443961 10.370724 4.828974 4.789598 8.987347 7.411665 2.150254 3.506494 3.073356 2.735632 1.094220 4.115388 4.150481 5.363692 6.143702 7.137700 6.742300 7.360775 8.074647 8.447467 9.097196 9.240421 8.665832 9.562127 7.752264 9.622368 7.838817 8.811280 4.325512 3.091809 2.570675 3.000293 3.766064 1.764601 1.770125 0.000000 3.697138 2.787522 8.294177 4.876175 4.931565 6.639787 7.891357 2.897192 2.198820 2.841903 4.324616 2.842251 1.084040 4.191778 2.058165 6.202829 6.412200 7.065958 5.984342 7.359145 6.575161 7.870760 7.495469 5.837899 6.450019 4.812205 6.162625 4.430018 5.196516 3.117621 2.604732 5.039131 4.590431 4.782577 2.243531 3.139900 3.836336 0.000000 6.863969 8.571116 6.093863 2.091592 2.430332 5.783486 3.131273 4.877809 4.898064 4.013172 4.673576 6.174167 6.170435 2.576053 6.950806 1.092588 2.156384 2.083777 3.407395 2.617345 4.550750 4.001854 4.765068 6.422218 7.739281 6.078005 8.620225 7.179229 8.381113 4.575205 4.648876 4.621771 5.686264 4.021664 6.574624 6.986283 6.224335 6.709646 0.000000 3.769123 6.116701 4.490381 2.669834 4.194644 2.630773 3.796592 4.791498 3.764567 4.105129 4.935606 6.236196 4.528487 3.511224 4.574244 2.729748 2.166867 3.105863 1.083387 3.409135 2.131602 3.880780 3.374504 3.219495 4.301427 3.413723 5.286104 4.598358 5.417000 2.912275 4.884917 5.657703 5.567633 4.123119 6.496272 6.699842 6.885201 5.461471 3.772915 0.000000 7.773058 9.391559 4.506902 3.912807 3.555850 5.250731 4.571933 6.750375 6.398132 5.556727 6.839560 8.016658 7.382401 4.135178 7.955603 2.732518 2.153125 3.660906 3.401931 1.083467 3.873554 2.147386 3.373321 6.053781 7.406028 5.832104 8.397278 7.061495 8.254868 6.057081 5.937581 6.898506 7.851242 6.173749 8.185701 8.887243 8.170803 7.896213 2.375069 4.307739 0.000000 8.181736 9.644370 2.596025 5.670665 5.257209 4.533268 6.380631 8.328562 7.592641 6.994814 8.676791 9.569747 8.218226 5.798555 8.486013 4.692047 3.407042 5.563864 3.880363 2.167698 3.399888 1.083097 2.136328 5.339104 6.548666 5.326477 7.565066 6.546846 7.571805 7.223699 7.219438 8.935725 9.632075 8.003291 9.541722 10.408413 9.911545 8.732796 4.702411 4.963436 2.498555 0.000000 4.529535 6.121053 4.529642 7.142706 8.071951 2.541336 8.069833 8.318447 6.853377 7.657088 8.866280 9.419093 6.569726 7.556776 5.678344 7.247704 6.148674 7.609518 4.797243 6.704850 3.916348 6.110413 4.750705 2.143168 1.083851 3.399808 2.164902 3.870867 3.411067 6.239458 8.052108 9.793917 9.215847 8.260136 9.318276 9.653424 10.348403 7.368090 8.185417 4.635256 7.787494 6.841950 0.000000 4.154836 5.045788 3.684905 4.229636 4.184701 2.726408 6.587440 5.426911 4.162264 4.220008 6.330958 6.451849 4.130994 3.998933 4.115273 4.543224 3.585062 5.629247 2.834196 4.025850 2.528609 3.838771 3.116965 2.159493 3.410220 1.082374 3.876422 2.153789 3.403464 4.018572 4.317194 7.000645 7.052068 5.959060 6.182799 7.085958 7.185180 4.642110 5.164074 3.089452 4.909231 4.630269 4.294087 0.000000 4.586597 4.945510 6.250184 8.298317 8.941125 4.497953 9.875207 8.667206 7.159586 8.099827 9.507483 9.438230 6.371091 8.399857 5.254081 8.745942 7.784420 9.302157 6.478487 8.380616 5.730357 7.828057 6.526869 3.384273 2.142953 3.878586 1.084538 3.393988 2.155852 6.845146 8.258881 10.487651 9.743448 9.155875 9.118816 9.563185 10.460662 6.925641 9.642696 6.199517 9.426135 8.520932 2.489325 4.960947 0.000000 4.207274 3.535639 5.652431 5.957096 5.665309 4.587685 8.683238 5.934409 4.635395 4.963483 7.185861 6.470912 3.799488 5.407701 3.501856 6.656471 5.947977 7.743662 5.173255 6.419768 4.867873 6.199449 5.435103 3.380745 3.871459 2.142824 3.394535 1.084296 2.152476 4.890027 4.679944 7.926358 7.714530 7.131264 5.872158 6.954957 7.336458 3.898940 7.234339 5.125744 7.211432 6.854447 4.955051 2.465714 4.295167 0.000000 4.432416 3.455745 6.699594 7.817556 7.962872 5.254784 10.135568 7.621774 6.204720 6.970099 8.767975 8.098475 5.118316 7.524744 4.194988 8.510199 7.709947 9.360470 6.626557 8.272426 6.090708 7.868338 6.795228 3.864922 3.401974 3.405690 2.156198 2.152828 1.083485 6.272821 6.833642 9.664728 9.065985 8.668230 7.543102 8.304772 9.094500 5.326232 9.256568 6.394271 9.197613 8.531319 4.309168 4.296939 2.487403 2.484001 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:2.4295,.3855,1.6948;4.5972,.4973,-.2742;-3.2041,3.6698,-.7981;-1.4664,-2.2496,.1545;-1.6804,-2.3064,-2.0894;-1.2843,2.7732,.9172;-3.6049,-2.5103,2.684;1.2675,-3.5742,-.2435;1.4059,-2.0821,-.0394;.4806,-2.6198,-1.1464;.5757,-4.3731,.8446;2.3748,-4.3526,-.9314;2.6109,-1.3307,-.4217;-.9752,-2.39,-1.1046;3.1213,-.2938,.2416;-2.8513,-1.8452,.2651;-2.9946,-.3547,.0187;-3.2565,-2.2281,1.623;-2.0899,.5245,.6159;-3.9831,.1268,-.8377;-2.157,1.881,.3342;-4.0724,1.4915,-1.1048;-3.1524,2.3461,-.5241;-.0375,2.9683,.3286;.7766,3.9144,.9485;.3955,2.2732,-.7983;2.0442,4.1644,.4315;1.6707,2.5346,-1.3022;2.4982,3.4761,-.6955;.8748,-1.7039,.8245;.8529,-2.5458,-2.1606;.0781,-5.2492,.4162;1.3252,-4.729,1.5584;-.164,-3.7915,1.3919;2.8188,-3.8151,-1.7708;3.1698,-4.5852,-.2157;1.9787,-5.2981,-1.314;3.1442,-1.6431,-1.3123;-3.4647,-2.4081,-.4425;-1.3101,.1674,1.2778;-4.6772,-.5588,-1.3091;-4.8278,1.8924,-1.7695;.409,4.4374,1.8237;-.2377,1.5366,-1.2757;2.68,4.8983,.9145;2.0141,1.9878,-2.1732;3.4891,3.6673,-1.0898; 0.1570122 0.1447145 0.0885074 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= 1.08D-06 NBF= 1309 NBsUse= 1303 1.00D-06 EigRej= 9.85D-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= 1439 1439 1439 1439 1439 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.24014345764 -2150.32932662545 -0.089183167809 -2150.32902162710 0.000304998352 -2150.32991137195 -0.000889744848 -2150.32996313431 -0.000051762359 -2150.32996831026 -0.000005175950 -2150.32996937506 -0.000001064803 -2150.32996945641 -0.000000081353 -2150.32996947658 -0.000000020164 -2150.32996947798 -0.000000001399 -2150.32996947797 0.000000000005 -2150.32996947755 0.000000000423 -2150.32996947786 -0.000000000309 -2150.32996948 13 2.142606585685e+03 -1.130669349223e+04 3.888118886432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411153882 LenY= 1408953110 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. PT77224.500S 2024-09-19T23:44:26.000 -101.56873 -101.56803 -24.70670 -19.19217 -19.17597 -19.13068 -14.33524 -10.32244 -10.29246 -10.28625 -10.27420 -10.25284 -10.24276 -10.23469 -10.21067 -10.20933 -10.20270 -10.20107 -10.20013 -10.19630 -10.19611 -10.19410 -10.17687 -10.17673 -10.17533 -10.17359 -10.16888 -10.16263 -10.15962 -9.48340 -9.48254 -7.24745 -7.24666 -7.23845 -7.23821 -7.23755 -7.23737 -1.24257 -1.13024 -1.09108 -1.04199 -0.93378 -0.91944 -0.89572 -0.88784 -0.85902 -0.83928 -0.81898 -0.78105 -0.77261 -0.75699 -0.75267 -0.73992 -0.73166 -0.69494 -0.67163 -0.65615 -0.64169 -0.61577 -0.60627 -0.60088 -0.58457 -0.56587 -0.56303 -0.55167 -0.54412 -0.52793 -0.51018 -0.50636 -0.49783 -0.49104 -0.48998 -0.48589 -0.47496 -0.46928 -0.46310 -0.45562 -0.44391 -0.44078 -0.43849 -0.43303 -0.42881 -0.42401 -0.41880 -0.41375 -0.41054 -0.40320 -0.40031 -0.39473 -0.38957 -0.38596 -0.38122 -0.37713 -0.37499 -0.36662 -0.36561 -0.36027 -0.35072 -0.34585 -0.34551 -0.34042 -0.33686 -0.33378 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0.26865 0.26927 0.27222 0.27485 0.27799 0.27837 0.28105 0.28421 0.28670 0.29080 0.29374 0.29599 0.29792 0.30113 0.30372 0.30801 0.31039 0.31296 0.31604 0.32006 0.32184 0.32405 0.32496 0.33274 0.33333 0.33530 0.33578 0.33745 0.34043 0.34167 0.34514 0.34753 0.34775 0.35558 0.35778 0.35879 0.36125 0.36292 0.36746 0.36931 0.37394 0.37627 0.38215 0.38378 0.38572 0.39075 0.39345 0.39417 0.39962 0.39996 0.40340 0.40462 0.40746 0.40968 0.41351 0.41908 0.42052 0.42394 0.42806 0.43080 0.43366 0.43995 0.44272 0.44305 0.44993 0.45158 0.45583 0.45685 0.46063 0.46446 0.46850 0.46997 0.47490 0.47739 0.48195 0.48324 0.48482 0.49112 0.49469 0.49673 0.49926 0.50203 0.50341 0.50824 0.51383 0.51706 0.52190 0.52600 0.52798 0.52969 0.53197 0.54011 0.54079 0.54230 0.54416 0.54811 0.55202 0.55312 0.55528 0.55755 0.56151 0.56377 0.56748 0.56888 0.57335 0.57461 0.57811 0.57889 0.58125 0.58452 0.58648 0.59177 0.59363 0.59693 0.59960 0.60112 0.60252 0.60407 0.60850 0.61110 0.61215 0.61396 0.62178 0.62465 0.62551 0.62686 0.62933 0.63417 0.63920 0.64214 0.64426 0.64652 0.64874 0.65264 0.65353 0.65672 0.65738 0.66307 0.66695 0.67092 0.67478 0.67886 0.68220 0.68620 0.68818 0.69624 0.69716 0.70164 0.70525 0.70586 0.70867 0.71316 0.71772 0.71940 0.72142 0.72510 0.72867 0.73093 0.73298 0.73866 0.74421 0.74552 0.75243 0.75582 0.76047 0.76357 0.76745 0.77104 0.77230 0.78133 0.78214 0.78425 0.78984 0.79000 0.79481 0.79935 0.80589 0.81145 0.81515 0.81958 0.82035 0.82385 0.82734 0.83258 0.83429 0.84075 0.84705 0.84770 0.85232 0.85665 0.86158 0.86576 0.87110 0.87499 0.87722 0.88317 0.88762 0.89419 0.89650 0.89934 0.91053 0.91248 0.91914 0.92172 0.92520 0.92739 0.93053 0.94126 0.94376 0.95039 0.95722 0.95966 0.96218 0.97174 0.98349 0.99035 0.99123 0.99590 0.99879 1.00167 1.00925 1.01123 1.01325 1.01816 1.02170 1.02451 1.02829 1.03412 1.03718 1.04317 1.05052 1.05294 1.05879 1.06895 1.07777 1.07783 1.08493 1.08868 1.09274 1.09531 1.10146 1.10781 1.10855 1.10967 1.11314 1.11922 1.12145 1.12874 1.13394 1.14197 1.14703 1.14788 1.15144 1.15602 1.16062 1.16395 1.16745 1.17130 1.17689 1.18059 1.18326 1.18771 1.18863 1.19265 1.19866 1.19997 1.20421 1.20434 1.20760 1.21291 1.21571 1.22480 1.22554 1.22976 1.23130 1.23673 1.23999 1.24077 1.24510 1.24943 1.25382 1.25695 1.25844 1.26498 1.26549 1.27349 1.27549 1.27713 1.28532 1.28711 1.28861 1.29091 1.29644 1.29724 1.30136 1.30853 1.31322 1.31764 1.32236 1.32522 1.32953 1.33097 1.33470 1.33776 1.34206 1.34494 1.34682 1.34975 1.35281 1.35578 1.35949 1.36232 1.36591 1.36962 1.37013 1.37833 1.38392 1.38859 1.39011 1.39186 1.39373 1.40038 1.40346 1.40436 1.40682 1.41247 1.41555 1.41827 1.42260 1.42717 1.42953 1.43728 1.43813 1.44091 1.44621 1.44873 1.45189 1.45485 1.46217 1.46404 1.46905 1.47136 1.47736 1.48433 1.48642 1.48822 1.49217 1.49623 1.50096 1.50888 1.51214 1.51498 1.51983 1.52136 1.52470 1.53179 1.53944 1.54621 1.54832 1.55475 1.55644 1.55777 1.56629 1.56769 1.57481 1.58073 1.58235 1.59199 1.59475 1.59749 1.59979 1.60323 1.61645 1.62229 1.62661 1.63017 1.63794 1.63883 1.64379 1.64703 1.65368 1.66201 1.66362 1.67011 1.67500 1.68407 1.68607 1.69094 1.70140 1.70628 1.70999 1.71891 1.72275 1.73643 1.73723 1.74310 1.74717 1.75510 1.75794 1.77079 1.77857 1.79258 1.79513 1.79808 1.80028 1.80569 1.81137 1.81573 1.82360 1.84094 1.84552 1.85268 1.85594 1.86646 1.87421 1.87599 1.88067 1.88613 1.89115 1.90087 1.90826 1.92065 1.92313 1.93482 1.93921 1.95082 1.96044 1.96126 1.96932 1.97574 1.97937 1.98356 1.99423 2.00361 2.00838 2.01369 2.01784 2.03153 2.03685 2.04640 2.04752 2.05639 2.06189 2.06355 2.07333 2.07488 2.08236 2.08710 2.09420 2.10315 2.10805 2.11213 2.12284 2.12687 2.13024 2.13638 2.13784 2.14487 2.15457 2.16452 2.16857 2.17562 2.18352 2.18976 2.19403 2.20492 2.21083 2.21706 2.21986 2.22528 2.23294 2.23732 2.25299 2.26209 2.27201 2.28001 2.29107 2.29645 2.30901 2.31522 2.32789 2.33571 2.34825 2.36295 2.36957 2.37341 2.38054 2.38624 2.39413 2.40409 2.40554 2.41175 2.41669 2.41856 2.42103 2.43088 2.43970 2.44832 2.45922 2.46110 2.46566 2.47070 2.48515 2.49394 2.49878 2.51001 2.51812 2.52762 2.53462 2.54643 2.55524 2.55948 2.56648 2.59287 2.59886 2.60403 2.61801 2.63989 2.64406 2.66199 2.66294 2.67297 2.69643 2.69980 2.72289 2.73210 2.73632 2.75774 2.76723 2.77252 2.77927 2.78869 2.79175 2.79466 2.80840 2.81140 2.81822 2.82818 2.83025 2.83455 2.83986 2.84604 2.85550 2.85729 2.86085 2.86954 2.87223 2.88017 2.88590 2.88909 2.89405 2.90075 2.90367 2.90844 2.91522 2.92223 2.93124 2.93743 2.94221 2.94573 2.94886 2.95180 2.95489 2.96075 2.96792 2.97272 2.97568 2.98261 2.99270 2.99890 3.00239 3.00460 3.00607 3.01931 3.02053 3.02871 3.03676 3.04102 3.05006 3.05138 3.06198 3.06803 3.07358 3.07629 3.08740 3.09191 3.09372 3.09803 3.11369 3.11652 3.12646 3.13597 3.13786 3.14463 3.15029 3.15767 3.16212 3.17236 3.17429 3.18133 3.18958 3.19532 3.19856 3.20647 3.21063 3.22760 3.22971 3.23155 3.23710 3.24671 3.25271 3.25456 3.26340 3.26788 3.27236 3.28128 3.28639 3.29220 3.29427 3.30488 3.30667 3.31070 3.31635 3.32404 3.32732 3.33186 3.33326 3.34591 3.35076 3.35542 3.36070 3.37670 3.38134 3.39030 3.39382 3.40633 3.40935 3.41262 3.41605 3.42151 3.42748 3.43691 3.44480 3.44891 3.45465 3.45763 3.47362 3.47967 3.48840 3.49013 3.50316 3.51137 3.52054 3.52639 3.53436 3.53666 3.54752 3.55731 3.55996 3.56612 3.57413 3.57729 3.59032 3.59214 3.60086 3.60846 3.61225 3.61543 3.62122 3.63711 3.63988 3.64588 3.65145 3.66132 3.66857 3.67337 3.67615 3.67996 3.68602 3.70028 3.70238 3.71423 3.72231 3.73156 3.74188 3.74639 3.75915 3.76142 3.76593 3.77040 3.77731 3.78215 3.79370 3.80383 3.81146 3.82524 3.83176 3.84033 3.84417 3.84988 3.86080 3.87866 3.88154 3.89520 3.90288 3.91955 3.92347 3.94788 3.95188 3.96405 3.97132 3.99277 4.00028 4.00691 4.01225 4.03910 4.06599 4.06635 4.07431 4.08379 4.11779 4.12161 4.13555 4.14612 4.17828 4.18565 4.19338 4.20325 4.20894 4.21282 4.22065 4.22862 4.23428 4.24205 4.25973 4.27086 4.27443 4.28474 4.30350 4.30676 4.31617 4.32141 4.33615 4.34126 4.34263 4.35119 4.35565 4.35915 4.36054 4.36656 4.37109 4.37720 4.37855 4.38497 4.38939 4.39522 4.39884 4.40710 4.41596 4.41717 4.42035 4.42893 4.43819 4.44704 4.45010 4.47164 4.47999 4.48505 4.49355 4.49792 4.50467 4.51075 4.51871 4.52437 4.53098 4.53961 4.55560 4.56885 4.57164 4.57401 4.58216 4.58689 4.59366 4.60005 4.60352 4.61217 4.61685 4.63547 4.64980 4.65410 4.66397 4.69441 4.69995 4.71131 4.72206 4.73403 4.74442 4.75391 4.75682 4.76251 4.77330 4.78432 4.78666 4.79834 4.81418 4.82450 4.85106 4.86085 4.89661 4.90600 4.92420 4.92963 4.94675 4.95438 4.96933 4.99190 5.01319 5.03493 5.08744 5.09194 5.12740 5.15659 5.19050 5.19791 5.21437 5.21786 5.21911 5.22925 5.24259 5.25096 5.26080 5.28053 5.29228 5.30658 5.31246 5.32191 5.34438 5.34902 5.36818 5.36960 5.41313 5.42134 5.44768 5.47327 5.50143 5.51106 5.52744 5.55899 5.57100 5.58375 5.59483 5.62170 5.65042 5.65515 5.67384 5.68876 5.71325 5.71521 5.73537 5.75579 5.77367 5.78872 5.79964 5.80762 5.83138 5.84589 5.85042 5.86368 5.86958 5.87312 5.88040 5.90124 5.90540 5.93898 5.95765 5.97410 5.98847 6.00273 6.01902 6.03165 6.08164 6.13569 6.21379 6.29193 6.32863 6.34388 6.41454 6.48743 6.52509 6.52892 6.60707 6.62387 6.66297 6.68818 6.72221 6.75379 6.76276 6.80265 6.89060 6.91504 6.93190 6.94399 7.04606 7.05912 7.10016 7.10704 7.11499 7.11929 7.13302 7.14800 7.15710 7.17912 7.18834 7.20182 7.21167 7.22936 7.23993 7.24615 7.25414 7.26451 7.27962 7.28456 7.29363 7.30511 7.31532 7.32006 7.32218 7.32704 7.33978 7.34286 7.35596 7.36947 7.38732 7.39946 7.40209 7.41681 7.42957 7.44538 7.45978 7.46233 7.46988 7.47893 7.49284 7.50103 7.50831 7.51535 7.53469 7.54809 7.55630 7.56329 7.58881 7.61682 7.62794 7.63093 7.63435 7.63820 7.65924 7.67320 7.68604 7.69236 7.70053 7.71203 7.71742 7.73200 7.74822 7.77690 7.80723 7.83403 7.85796 7.86696 7.90811 7.91069 7.92262 7.95982 7.96014 7.96231 7.96546 7.97446 7.98250 7.99318 8.01139 8.03144 8.04505 8.05049 8.11201 8.12267 8.12564 8.15112 8.16990 8.21246 8.21924 8.25711 8.27323 8.29089 8.30203 8.30774 8.31837 8.33551 8.36055 8.41561 8.44336 8.47364 8.49022 8.51584 8.54624 8.60052 8.61156 8.68607 8.69261 8.72859 8.80643 8.96782 9.02782 9.38431 9.39161 10.05924 10.09316 10.19717 10.20392 10.89044 10.89901 11.17742 14.41747 14.45223 14.46005 14.49539 14.49995 14.52117 14.59428 14.64420 14.68953 14.80492 14.97724 15.02979 15.10338 15.14224 15.23519 19.33767 19.36354 19.39504 19.49201 19.74923 24.04807 24.07856 24.08751 24.33095 24.44935 24.57928 24.61601 24.65317 24.75198 24.97313 24.97377 24.98393 25.00107 25.15278 25.24921 25.38026 25.39144 25.41207 25.42821 25.70970 25.80576 25.81181 26.23419 26.43137 26.64382 26.75080 27.91314 28.40584 37.01889 50.24312 50.31205 50.50441 67.03601 216.08276 216.12736 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 -0.769662 -0.707101 -0.561476 -0.320851 -0.767052 -0.823642 -1.142206 0.319583 0.283675 -0.391239 -0.515622 -0.477129 0.089550 0.662675 0.646450 0.861205 0.442905 0.668047 -0.344832 -0.358167 0.646117 -0.208374 0.253166 0.261345 -0.293747 -0.265746 -0.097459 0.247858 -0.320989 0.183795 0.157732 0.156575 0.154059 0.188552 0.165544 0.160556 0.152631 0.178938 0.181563 0.195771 0.162424 0.171272 0.154053 0.196627 0.152918 0.123957 0.145750 -0.00000 2.1824 -3.3983 -3.7914 5.5395 -180.1658 -182.4437 -197.4982 -7.3179 8.9218 9.5861 6.5368 4.2589 -10.7956 -7.3179 8.9218 9.5861 -47.6962 -58.8203 -31.7521 90.1946 21.8326 -101.3615 63.3460 52.9140 -1.9019 -15.4617 -7391.2829 -7161.0702 -1625.6348 -111.3796 347.9058 -5.3415 228.3490 155.9224 95.9578 -2466.3932 -1658.1294 -1556.8964 117.6286 106.1204 -201.6185 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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) GINC-DEPAZ01 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Cyfluthrin_betaCONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3299695 RMSD=1.832e-09 Dipole=-0.9938648,1.1906764,-1.5311162 Quadrupole=6.8440148,1.5668459,-8.4108607,-4.6318515,-4.91057,-8.2365167 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.4655481649 -0.720431099 1.5611518264 0 -4.5151643603 -1.1603073892 -0.4867169576 0 3.6906234921 -3.1151283001 -0.6985510899 0 1.0423647791 2.4733745997 0.1510059606 0 1.3301884782 2.5606417345 -2.0836812021 0 1.5936119335 -2.5186201869 0.9380460638 0 3.0193866779 3.0565000113 2.7569289178 0 -1.8433927841 3.3685266711 -0.3573272986 0 -1.7620426368 1.8727606171 -0.1491334337 0 -0.8874968772 2.5437766955 -1.2240805923 0 -1.3221728654 4.2635711267 0.750768823 0 -3.0288846535 3.9698128337 -1.091057778 0 -2.8241580133 0.9472898549 -0.5714701996 0 0.5837131321 2.5371216278 -1.126477868 0 -3.1965519954 -0.1545692523 0.0789059004 0 2.4673078307 2.2834614485 0.3158071413 0 2.8436914668 0.8317424607 0.0844288882 0 2.7581381696 2.7241444325 1.6855190376 0 2.0604819829 -0.1740183031 0.6528664559 0 3.9254929489 0.5049946391 -0.7314040427 0 2.3426612334 -1.5048280122 0.3825033922 0 4.2303048522 -0.8306382035 -0.9863391792 0 3.4288237563 -1.8142983712 -0.4350453111 0 0.4139348388 -2.9005613139 0.3044766184 0 -0.2705650168 -3.9586857493 0.8994861043 0 -0.0762717943 -2.279764269 -0.8421341062 0 -1.4652069112 -4.3980691937 0.3370338374 0 -1.2771693103 -2.7315769973 -1.3916900537 0 -1.9751301045 -3.78710465 -0.8103935935 0 -1.2130384813 1.5798453288 0.7363719898 0 -1.2055599503 2.4136128638 -2.2510016173 0 -0.9470116703 5.2046965597 0.335773139 0 -2.1434875534 4.5022436858 1.4338109121 0 -0.5243232355 3.8010681314 1.3290977366 0 -3.354210593 3.3707324743 -1.9430354511 0 -3.8764730762 4.0797401533 -0.4070905166 0 -2.7661468792 4.9641803921 -1.4645798187 0 -3.3644285874 1.1748295541 -1.4833230319 0 3.0148519239 2.9323326908 -0.3718781936 0 1.2111138765 0.0612507325 1.2829053785 0 4.5251829026 1.2874965193 -1.1808079076 0 5.0622970403 -1.1128331236 -1.619785908 0 0.1384864554 -4.4194562382 1.7911697061 0 0.4558364281 -1.4559906189 -1.300163774 0 -2.0005001655 -5.2195521251 0.8005527696 0 -1.6660893505 -2.243536577 -2.2784011262 0 -2.9100115336 -4.1264145946 -1.240284186