Gaussian 16 GINC-CIBELES2-324 VALENTIN Optimization Lambdacyhalothrin/ CONF21 gas EM64L-G16RevC.01 22-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 430.6992095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2561,2.6055,2.1418;-2.7294,5.198,2.1717;-3.8288,4.9553,.3421;-1.677,4.8568,.3216;1.3659,-.656,1.6416;.9722,1.3254,.6765;2.3403,-2.7349,-2.859;3.9024,-1.8402,3.4095;-1.6797,-.2392,-.0934;-2.0408,.7249,1.0012;-.8367,-.1853,1.166;-2.5553,-1.4596,-.2386;-1.138,.2591,-1.411;-1.939,2.1761,.8227;.5578,.2921,1.1205;-2.8426,3.0475,1.2559;2.7577,-.4533,1.5131;-2.7628,4.5253,1.0206;3.2902,-.8848,.1594;3.3807,-1.2418,2.5797;2.5144,-1.6514,-.6985;4.5773,-.5109,-.1941;3.0382,-2.0351,-1.9277;5.0912,-.9124,-1.4169;4.3307,-1.6726,-2.2861;1.1757,-3.3773,-2.5475;.0484,-3.0638,-3.2923;1.127,-4.364,-1.571;-1.1353,-3.7492,-3.0617;-.0652,-5.0329,-1.3417;-1.1988,-4.7305,-2.0837;-2.8761,.4149,1.6177;-.9846,-1.0108,1.8524;-1.9994,-2.2841,-.6878;-2.9455,-1.8007,.7209;-3.408,-1.2402,-.8834;-.5994,-.5433,-1.9177;-1.9655,.559,-2.0556;-.4608,1.1045,-1.3276;-1.0861,2.5721,.2904;3.0131,.5992,1.6793;1.5125,-1.9464,-.4182;5.1797,.0864,.4789;6.0958,-.6271,-1.6979;4.7239,-1.9812,-3.2455;.1088,-2.2996,-4.0564;2.0136,-4.6141,-1.0023;-2.0121,-3.5096,-3.6486;-.1032,-5.8034,-.5833;-2.1237,-5.2619,-1.905; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5097681/Gau-12796.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5097681/" chk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Lambdacyhalothrin/ CONF21 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7258 1.3337 1.3348 1.3332 1.3503 1.4123 1.1986 1.358 1.366 1.1484 1.5027 1.5165 1.509 1.5093 1.5184 1.4656 1.0834 1.4746 1.0838 1.0911 1.0905 1.0913 1.0912 1.091 1.0863 1.328 1.0806 1.4985 1.5173 1.4654 1.0957 1.3876 1.3861 1.3901 1.0814 1.3859 1.0829 1.3893 1.3827 1.0815 1.0818 1.387 1.3891 1.3872 1.0823 1.3861 1.0826 1.3868 1.082 1.3882 1.0818 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 116.9924 121.6098 116.72 120.684 115.5473 120.9103 113.034 121.9969 114.5859 123.4827 112.2123 113.9673 120.7708 115.0225 123.5404 114.6532 113.2794 110.8041 112.0776 110.3373 107.9541 107.8665 107.6423 109.8635 109.529 114.4391 107.5863 107.4684 107.7127 124.2447 118.5343 117.212 122.7725 109.073 128.1305 123.8291 112.1369 124.0308 112.7204 105.9872 110.7141 110.3119 109.0735 107.8997 107.2312 107.8612 111.2979 107.6868 110.7896 111.7754 120.8293 118.4642 120.7009 119.2399 120.5594 120.2006 119.4182 120.4591 120.1223 123.7093 115.8256 120.4376 120.6609 119.8236 119.5152 119.5361 119.5017 120.9596 117.6583 121.6161 120.6335 119.5088 119.5604 120.9227 119.2931 120.3064 120.3977 120.3948 119.4633 120.1414 120.5837 119.3344 120.079 119.5815 120.222 120.195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 30 30 -1 -2 181.3769 estimate D2E/DX2|estimate D2E/DX2 181.4983 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -6.8736 171.4774 -82.3168 156.9232 40.1695 -15.1137 166.7911 124.3995 -59.0698 -141.2888 3.0627 2.6188 146.9703 139.2037 -2.568 -3.1368 -144.9086 -153.5265 -32.8657 87.0772 -85.4022 35.2587 155.2016 59.8751 -179.464 -59.5211 159.0333 -82.9971 38.0519 87.3621 -154.6682 -33.6192 -55.8404 62.1292 -176.8218 -2.0109 143.6754 -144.7776 0.9087 138.3668 -40.5118 -148.3762 32.7452 -6.1841 174.9373 -124.5939 53.6433 163.8868 -17.876 17.7868 -163.9759 1.9826 -177.3155 -179.1252 1.5767 60.0947 -59.1206 -179.2268 -120.5348 120.2499 0.1437 -12.954 167.9025 105.3002 -73.8433 -136.3566 44.5 -179.6188 0.5375 -0.4945 179.6618 178.9774 -0.786 -0.1672 -179.9306 -177.0694 0.942 2.7749 -179.2137 0.3924 -179.8001 -179.8434 -0.0359 177.4384 -1.9741 -0.7238 179.8637 0.0502 179.4539 -179.7578 -0.3541 176.2268 -2.7478 -0.3396 -179.3143 -176.6904 2.7088 -0.2618 179.1374 0.7501 -179.5122 179.7105 -0.5518 0.461 179.8304 -178.9375 0.4318 -0.5543 179.8844 179.7098 0.1485 -0.0566 179.5048 -179.4213 0.1402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 835 A 804 A 1285 835 3210.2977092831 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.08D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.84D-07 NBFU= 801 Berny optimization. local minimum Step number 30 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00087 0.00221 0.00338 0.00651 0.00696 0.00773 0.01509 0.01807 0.01894 0.01947 0.02021 0.02103 0.02228 0.02239 0.02247 0.02250 0.02253 0.02256 0.02257 0.02261 0.02262 0.02264 0.02269 0.02275 0.02280 0.02286 0.02300 0.02466 0.02498 0.02850 0.03034 0.03505 0.03739 0.03995 0.04402 0.05284 0.05501 0.05643 0.05854 0.05978 0.06130 0.06465 0.06728 0.07329 0.09239 0.09787 0.10181 0.10864 0.12352 0.12836 0.12989 0.15473 0.15619 0.15959 0.15991 0.15998 0.15999 0.16000 0.16000 0.16002 0.16008 0.16012 0.16022 0.16033 0.16056 0.16099 0.16229 0.16841 0.18292 0.19063 0.20432 0.21978 0.21994 0.22055 0.22203 0.22837 0.23426 0.23540 0.24034 0.24249 0.24449 0.24716 0.24908 0.25013 0.25081 0.25294 0.25829 0.26212 0.26694 0.28425 0.29464 0.30374 0.30627 0.31520 0.31978 0.32738 0.34229 0.34424 0.34634 0.34676 0.34723 0.34786 0.34844 0.35171 0.35526 0.35610 0.35631 0.35656 0.35706 0.35725 0.35761 0.35777 0.35784 0.35814 0.35828 0.35971 0.36282 0.36572 0.37331 0.38445 0.41237 0.42344 0.43361 0.43465 0.44126 0.47306 0.47653 0.47790 0.47813 0.47921 0.47928 0.48201 0.48995 0.51804 0.53067 0.56141 0.57283 0.58381 0.59983 0.62998 1.05197 1.36314 1.44065 -3.89725756e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 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1.87258 1.95270 1.87095 1.95073 1.94672 2.09930 2.07825 2.10563 2.08235 2.10259 2.09824 2.08348 2.10054 2.09915 2.15193 2.02474 2.10533 2.10596 2.09092 2.08631 2.08360 2.07620 2.12335 2.04008 2.13128 2.10954 2.08469 2.07551 2.12295 2.07975 2.09236 2.11107 2.10012 2.08590 2.09715 2.10392 2.08299 2.09622 2.08824 2.09817 2.09676 3.15866 3.17688 -0.11738 2.98117 -1.41346 2.73945 0.69911 -0.36929 2.82456 2.32526 -0.88845 -2.49585 0.03809 0.02543 2.55937 2.43227 -0.03092 -0.05313 -2.51632 -2.67211 -0.56329 1.53334 -1.48252 0.62630 2.72293 1.04842 -3.12594 -1.02932 2.78815 -1.43384 0.67761 1.54326 -2.67874 -0.56729 -0.95425 1.10694 -3.06479 -0.05240 2.49974 -2.54376 0.00838 2.32054 -0.82181 -2.69548 0.44535 -0.21380 2.92704 -2.16431 0.93116 2.87944 -0.30827 0.31385 -2.87386 0.00909 -3.12869 -3.13176 0.01365 1.04832 -1.04290 -3.13716 -2.09670 2.09526 0.00099 -0.16878 2.96900 1.90823 -1.23717 -2.28230 0.85548 3.13646 -0.00166 -0.00127 -3.13938 -3.14116 0.00491 -0.00339 -3.14050 -3.08061 0.00641 0.05752 -3.13866 0.00300 -3.14131 3.14011 -0.00420 3.08404 -0.04775 -0.00680 -3.13858 0.00205 3.13356 -3.13683 -0.00532 3.07336 -0.05852 0.00293 -3.12895 -3.08028 0.06044 -0.01363 3.12710 0.00883 -3.13879 3.14044 -0.00718 0.01272 -3.14039 -3.12800 0.00209 -0.00970 3.13639 3.13796 0.00086 -0.00119 3.13591 -3.13118 0.00592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001139 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.834794e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7522 1.3512 1.3523 1.3488 1.3693 1.4378 1.2063 1.3765 1.3837 1.1519 1.5185 1.5315 1.5175 1.5171 1.534 1.4696 1.0834 1.4776 1.0826 1.0932 1.0927 1.0942 1.0931 1.0937 1.0881 1.3329 1.0818 1.508 1.5279 1.4685 1.0943 1.3921 1.3938 1.3947 1.08 1.3933 1.0842 1.394 1.3908 1.0836 1.0827 1.3924 1.3948 1.3935 1.0831 1.393 1.0829 1.3942 1.084 1.3954 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.8984 121.5012 116.8759 120.3088 115.485 120.4544 113.4824 121.9362 114.537 122.2034 112.815 114.4658 120.1064 115.4844 123.0154 115.6693 113.0912 110.4492 111.9368 110.0411 108.3525 107.9172 108.0208 109.6972 109.3603 113.3576 107.8545 108.0936 108.3227 125.2431 118.0126 116.7443 122.6641 109.0801 128.2022 124.1055 113.1419 122.7523 112.3126 106.1777 109.1361 111.4571 109.0389 108.6154 106.8768 107.291 111.8816 107.1974 111.7688 111.5379 120.2816 119.0749 120.6431 119.3104 120.4707 120.2186 119.3752 120.3519 120.2724 123.2946 116.0102 120.6266 120.6624 119.8009 119.5365 119.3809 118.958 121.6586 116.8866 122.1148 120.8675 119.4438 118.9174 121.6364 119.1608 119.8839 120.9553 120.328 119.5136 120.1575 120.5459 119.3465 120.1043 119.6476 120.2165 120.1354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 30 -1 180.9781 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -6.727 170.8112 -80.9836 156.959 40.0562 -21.1843 161.815 133.246 -50.8852 -143.0016 2.1847 1.4573 146.6436 139.3589 -1.7729 -3.0446 -144.1764 -153.1117 -32.2851 87.8421 -84.9516 35.875 156.0022 60.06 -179.1134 -58.9863 159.7492 -82.1537 38.8237 88.4217 -153.4812 -32.5038 -54.6753 63.4217 -175.6008 -3.0001 143.2254 -145.7436 0.4819 132.9571 -47.0864 -154.4401 25.5164 -12.2518 167.7047 -124.012 53.3505 164.9728 -17.6647 17.9771 -164.6604 0.5199 -179.2594 -179.4371 0.7836 60.0601 -59.7589 -179.7508 -120.1386 120.0423 0.0505 -9.6547 170.1247 109.3509 -70.8697 -130.7503 49.0291 179.7018 -0.0971 -0.074 -179.873 -179.9714 0.2858 -0.1929 -179.9357 -176.4998 0.3675 3.2996 -179.833 0.1715 -179.9848 179.9145 -0.2417 176.6978 -2.7398 -0.3888 -179.8265 0.1167 179.5386 -179.7275 -0.3056 176.0907 -3.3525 0.1671 -179.2761 -176.4868 3.4632 -0.7798 179.1703 0.5062 -179.839 179.9337 -0.4115 0.7282 -179.9313 -179.2213 0.1192 -0.5555 179.7018 179.7919 0.0492 -0.0683 179.6746 -179.4038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0596028120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 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0.000000 3.008769 0.000000 2.990486 2.148294 0.000000 3.877325 2.155664 2.154184 0.000000 6.518797 7.163919 7.756271 6.433707 0.000000 5.578650 5.561908 6.028044 4.428890 2.238833 0.000000 9.850927 10.674326 10.365486 9.159129 5.052410 5.554943 0.000000 9.377262 9.749350 10.740534 9.247426 3.310820 5.106523 6.521815 0.000000 4.441402 5.982944 5.638301 5.112927 3.529877 3.173903 5.480696 6.781865 0.000000 3.121718 4.674665 4.639712 4.203191 3.731325 3.089381 6.787173 6.906630 1.502677 0.000000 4.520299 5.794258 6.004717 5.180925 2.302005 2.407062 5.726655 5.498268 1.516490 1.518401 0.000000 5.008463 7.082675 6.565822 6.401836 4.422347 4.586645 5.697321 7.426661 1.509021 2.564044 2.559429 0.000000 5.277344 6.305611 5.689218 4.942819 4.052803 3.153941 4.812441 7.283505 1.509264 2.617361 2.632317 2.517399 0.000000 2.700637 3.402423 3.394986 2.739728 4.428760 3.036502 7.482336 7.546169 2.596170 1.465638 2.628518 3.837298 3.050509 0.000000 5.437722 5.998251 6.449302 5.144858 1.350330 1.198634 5.308132 4.579570 2.600456 2.637100 1.474615 3.821916 3.047146 3.142034 0.000000 1.725762 2.340104 2.333925 2.346329 5.619259 4.225412 8.788128 8.603649 3.738351 2.470235 3.805601 4.757170 4.218170 1.327960 4.378746 0.000000 7.677596 7.904402 8.602654 7.020206 1.412347 2.655488 4.949206 2.613502 4.724149 4.967493 3.621052 5.684121 4.922792 5.426751 2.355696 6.609473 0.000000 2.678205 1.333688 1.334817 1.333209 6.654092 4.930273 9.685189 9.521070 5.011406 3.868353 5.091186 6.119484 5.172279 2.497268 5.381092 1.498515 7.450116 0.000000 8.547513 8.791295 9.209809 7.593833 2.439771 3.244355 3.665408 3.442524 5.018097 5.632042 4.305130 5.887165 4.835648 6.095439 3.126520 7.367310 1.517347 8.163933 0.000000 8.562367 8.886552 9.766622 8.238443 2.298338 4.001678 5.735028 1.148431 5.810184 5.979297 4.571736 6.574638 6.212584 6.562640 3.528534 7.673302 1.465448 8.569230 2.448190 0.000000 8.486979 9.091230 9.217757 7.808052 2.790384 3.623599 2.423182 4.340268 4.466708 5.411656 4.105596 5.094125 4.183021 6.066046 3.303683 7.388983 2.527011 8.303935 1.387594 3.415375 0.000000 9.653844 9.569544 10.041314 8.257961 3.701810 4.138379 4.129362 3.899756 6.263697 6.837724 5.591644 7.195487 5.893860 7.121483 4.304517 8.355762 2.495643 8.984115 1.386055 3.107999 2.410488 0.000000 9.555280 10.118732 10.058470 8.648205 4.175963 4.726860 1.357956 5.410204 5.371142 6.480175 5.292241 5.871230 4.792822 7.076136 4.567252 8.399535 3.797316 9.240262 2.396314 4.589446 1.390129 2.774387 0.000000 10.602492 10.553575 10.820823 9.061745 4.826814 5.133838 3.601169 5.056488 6.931873 7.706734 6.506933 7.756077 6.338411 7.998680 5.333023 9.261222 3.773671 9.858749 2.393504 4.359709 2.775258 1.385887 2.395024 0.000000 10.566041 10.813050 10.835696 9.247994 5.024966 5.389257 2.327688 5.714131 6.556497 7.559762 6.389892 7.187054 5.865444 7.986603 5.449718 9.288741 4.288876 9.983210 2.771869 4.976335 2.412388 2.405598 1.389349 1.382685 0.000000 9.342787 10.538325 10.140291 9.174443 4.999059 5.705335 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3.885760 2.150214 3.401437 1.082915 3.875831 2.159888 3.407318 7.334006 5.336017 4.464227 5.819454 6.189264 4.665673 6.373209 5.968288 7.681574 5.798017 2.690643 5.717794 5.653437 4.347371 4.280092 0.000000 8.652695 10.570603 9.544586 9.372177 7.056315 7.286248 4.509096 9.553813 4.930041 6.378377 6.091786 4.063122 4.582000 7.329421 6.766876 8.260545 7.839769 9.371335 7.195589 8.736151 5.846809 8.174288 5.623872 8.003689 6.824054 3.386681 2.145919 3.876962 1.083960 3.396123 2.153383 6.689073 6.248467 3.286384 4.824764 3.827188 3.846635 4.462888 5.527101 7.480114 8.549071 5.172777 9.204259 8.936023 6.954970 2.495668 4.959745 0.000000 9.732882 11.580745 11.338354 10.656790 5.711026 7.224607 4.568730 6.913851 5.690341 6.902015 5.832506 4.887859 6.087566 8.208002 6.271990 9.361175 6.362378 10.679973 5.973295 6.537270 4.889888 7.021282 5.078327 7.139804 6.270533 3.385050 3.872034 2.143735 3.395572 1.083973 2.153920 7.083345 5.360326 3.877138 4.995874 5.528224 5.326337 6.690098 6.826397 8.363530 7.399279 4.193858 7.915098 8.105257 6.684546 4.954760 2.481344 4.294749 0.000000 9.099216 11.297944 10.653396 10.407880 6.842058 7.777154 5.246492 8.848514 5.384220 6.694414 6.117689 4.181391 5.667457 7.967668 6.926209 8.944233 7.737893 10.269610 7.333402 8.264013 6.071031 8.451317 6.133713 8.482128 7.427182 3.865502 3.400284 3.402124 2.153683 2.153917 1.083571 6.758715 5.835823 3.239433 4.436081 4.330152 4.994373 5.870316 6.643477 8.275991 8.636060 5.236040 9.422546 9.475029 7.715794 4.308671 4.302725 2.484046 2.483075 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2807,1.2416,1.0809;6.2067,-1.3383,-.3083;6.0008,.2792,-1.7424;4.596,-1.3798,-1.7684;-.7835,-1.5572,1.5182;.6446,-1.731,-.2264;-3.9838,.7716,-1.6145;-2.736,-3.8047,3.0292;.8843,1.3743,.4104;2.1551,.7175,.9196;.7894,.1343,1.3043;.4791,2.6827,1.0637;.5162,1.2929,-1.0591;3.0813,.0153,.0203;.2734,-1.137,.7558;4.4052,.1698,.0062;-1.5287,-2.6717,.9987;5.3027,-.5694,-.9542;-2.5369,-2.2485,-.0685;-2.1949,-3.2914,2.1514;-2.7969,-.8994,-.2929;-3.1864,-3.2308,-.8142;-3.7164,-.5357,-1.2764;-4.1065,-2.8519,-1.7894;-4.3773,-1.5082,-2.0251;-3.7058,1.8139,-.7478;-3.0506,2.9198,-1.2828;-4.1336,1.8085,.5798;-2.8174,4.0333,-.478;-3.8834,2.9224,1.378;-3.2268,4.0369,.8547;2.6346,1.24,1.7387;.4713,.3175,2.3227;-.6033,2.8222,1.0002;.7697,2.7205,2.1165;.9575,3.5222,.5502;-.5526,1.4863,-1.1824;1.0622,2.062,-1.6127;.7386,.3263,-1.5066;2.6655,-.686,-.6907;-.8336,-3.3973,.5654;-2.2906,-.1406,.2851;-2.9811,-4.2801,-.6347;-4.6156,-3.6098,-2.373;-5.0837,-1.1955,-2.7838;-2.7426,2.8946,-2.3208;-4.6536,.945,.9756;-2.3097,4.8959,-.894;-4.2135,2.921,2.4105;-3.0403,4.9018,1.4801; 0.1882503 0.0757406 0.0642167 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= 816 810 814 815 816 MxSgAt= 50 MxSgA2= 50. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 818 811 811 811 818 MxSgAt= 50 MxSgA2= 50. 1 -1.12075234e+00 1.61976842e+00 -4.02414427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011884864 -0.004191820 0.007539777 0.001541787 0.009767726 0.012936364 -0.011968807 0.007457485 -0.009146783 0.011606394 0.003694639 -0.007129060 -0.005631313 -0.010756120 0.005975713 0.003632126 0.012777506 -0.006558186 0.003876099 -0.000441838 -0.011605002 0.003861740 -0.004721775 0.005761475 -0.001190644 -0.003000735 -0.005933774 -0.006470686 0.005708920 0.004114420 0.004702528 -0.004990547 0.005839396 -0.002344508 -0.004090397 0.000000555 0.002321928 0.001403964 -0.004078693 0.004239041 -0.001071527 -0.002190673 -0.009529518 -0.000918418 0.000836169 0.003792364 -0.000502406 -0.001906247 0.011120214 0.001314319 0.002276164 0.001183445 -0.011577416 0.000775637 -0.000215255 0.001097921 -0.000292583 -0.001635024 0.003158659 -0.001494381 -0.005704571 -0.001154742 0.001578127 0.003597476 0.003391538 0.002866717 0.004444991 0.002622221 0.004488745 0.004903546 0.001360212 -0.001327061 0.003060137 -0.000698441 -0.004620973 -0.006719401 -0.002419261 0.002098009 -0.000361227 0.003128513 -0.004198720 0.004160318 -0.002487960 0.002867638 -0.004319118 0.001197799 -0.002685230 -0.000310349 -0.003619038 0.003875430 -0.004433044 -0.002459447 0.000685390 0.000134976 0.000070823 -0.000333441 0.001569865 0.000258145 -0.000371979 0.001098361 -0.001009022 -0.000894101 -0.000463480 -0.000282744 0.001622001 -0.001407121 0.000643253 -0.001497678 0.000633057 -0.001561939 -0.000467226 -0.001849430 0.000266269 -0.000946113 0.001121269 0.000978196 0.002027396 0.000945391 0.000372578 0.000074466 -0.002176977 0.000149632 -0.000568610 0.000483540 0.000604692 0.000100861 0.000353618 0.000564135 0.000851838 0.001467456 0.000488722 -0.000456605 -0.000932136 -0.000874251 -0.000929571 0.001308097 0.000747592 -0.000050706 0.001022053 0.001121922 -0.000191220 -0.001260333 0.000364685 -0.000790336 -0.000063329 -0.001158195 0.001127364 -0.001310681 -0.000724030 0.000345301 0.012936364 0.004234977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.47519528312 -1928.47519725903 -0.000001975913 -1928.47519725384 0.000000005189 -1928.47519728046 -0.000000026619 -1928.47519728227 -0.000000001807 -1928.47519728312 -0.000000000846 -1928.47519728275 0.000000000363 -1928.47519728289 -0.000000000141 -1928.47519728277 0.000000000123 -1928.47519728 9 1.921750214035e+03 -1.093670155839e+04 3.881816819671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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) PT508829.600S 2023-05-22T20:15:39.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.405818 -0.060947 -0.066923 -0.149814 0.200441 -0.158202 0.056563 -0.243911 0.105045 -0.262619 -0.033666 -0.406265 -0.746985 -0.028979 -0.884348 -0.299092 0.996843 0.478498 0.587441 -0.583149 1.133839 -0.361930 -1.321975 -0.089168 -0.654786 -0.328780 0.107451 -0.149978 -0.016239 -0.054911 -0.166115 0.173926 0.186283 0.196877 0.138483 0.153359 0.184887 0.155848 0.162297 0.187549 0.222003 0.168419 0.120804 0.134651 0.134135 0.139846 0.144370 0.129944 0.132954 0.130210 -0.00000 -101.57687 -24.72563 -24.71930 -24.71926 -19.20529 -19.18688 -19.14630 -14.33457 -10.44559 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23381 -10.22968 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1.67743 1.68229 1.69070 1.69383 1.69853 1.70318 1.70590 1.71261 1.72013 1.72820 1.74163 1.74583 1.75090 1.75645 1.75925 1.77224 1.77300 1.77672 1.78761 1.79056 1.80022 1.81494 1.82094 1.82273 1.82630 1.83520 1.84361 1.85525 1.86416 1.87835 1.88445 1.88990 1.90206 1.90322 1.90958 1.91459 1.91979 1.92682 1.92780 1.93179 1.93895 1.94237 1.94542 1.95263 1.96354 1.97017 1.97732 1.98240 1.99308 1.99799 2.00281 2.00678 2.01228 2.01899 2.03647 2.03938 2.05065 2.05841 2.06824 2.07258 2.07473 2.08578 2.08945 2.09139 2.09617 2.10176 2.10752 2.12062 2.13225 2.14745 2.17533 2.17962 2.18673 2.19171 2.20950 2.22700 2.22862 2.25529 2.26115 2.26674 2.28907 2.31462 2.32334 2.33123 2.33975 2.35525 2.36640 2.38878 2.39585 2.39986 2.40950 2.42100 2.42631 2.43505 2.43957 2.45930 2.47029 2.47819 2.49006 2.50004 2.50884 2.51734 2.53287 2.55030 2.57812 2.58678 2.59492 2.60586 2.61138 2.61765 2.63416 2.63804 2.64648 2.66389 2.66448 2.68097 2.68396 2.69823 2.70288 2.70631 2.71743 2.72173 2.72698 2.73418 2.74144 2.74601 2.74854 2.75379 2.76293 2.76908 2.77186 2.77545 2.78097 2.79680 2.80137 2.81628 2.82397 2.83353 2.84022 2.84189 2.84740 2.85003 2.85757 2.86427 2.86776 2.87887 2.88658 2.88811 2.89739 2.90254 2.90923 2.91600 2.92313 2.93221 2.94385 2.95773 2.96135 2.97184 2.98486 2.99379 2.99615 3.02665 3.03156 3.04627 3.06009 3.06168 3.07305 3.07678 3.08450 3.10977 3.11282 3.12059 3.12601 3.14349 3.16644 3.16800 3.18868 3.20290 3.21250 3.22423 3.25694 3.26451 3.27537 3.32166 3.33860 3.34706 3.36652 3.36996 3.38709 3.41667 3.42036 3.45009 3.50045 3.52512 3.53061 3.53830 3.55465 3.60115 3.60841 3.61018 3.63507 3.66432 3.67477 3.70307 3.70359 3.72199 3.73878 3.74327 3.75793 3.76282 3.77475 3.78187 3.79489 3.81238 3.82572 3.85337 3.88247 3.90707 3.92228 3.92749 3.97001 3.97311 4.00878 4.01973 4.02170 4.02631 4.05931 4.09266 4.10571 4.12182 4.13238 4.13779 4.16002 4.16341 4.16819 4.18137 4.19520 4.25667 4.29674 4.30647 4.52920 4.53522 4.62884 4.68980 4.82174 4.84392 4.91070 4.92685 5.11224 5.12135 5.14154 5.28360 5.41451 5.42652 5.65529 5.88956 5.89204 6.29988 6.33919 6.35905 6.37075 6.38559 6.40883 6.46021 6.72327 6.75734 9.79808 23.46929 23.59438 23.60971 23.62462 23.74786 23.77775 23.85292 23.87395 23.93234 23.93529 23.95091 23.95303 23.96838 23.98786 23.99574 24.05612 24.05920 24.07616 24.08531 24.17162 24.17593 24.19399 24.35077 25.86216 26.16096 26.61236 35.88058 49.91835 49.97006 50.01913 66.73716 66.75782 66.81175 215.79620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.405215 -0.070168 -0.073902 -0.147662 0.185980 -0.145241 0.041783 -0.236001 0.165762 -0.306053 -0.076538 -0.414907 -0.746688 0.037004 -0.881032 -0.278922 1.038895 0.403736 0.451119 -0.600874 1.030530 -0.379033 -1.132733 -0.097610 -0.592786 -0.320889 0.099315 -0.125223 -0.055034 -0.065545 -0.160701 0.175096 0.188131 0.199735 0.139152 0.154523 0.191174 0.156413 0.164207 0.196177 0.224964 0.172149 0.124842 0.137407 0.136493 0.141181 0.149985 0.131153 0.134265 0.131157 -0.00000 -1.16204701e+00 1.61308785e+00 -2.96774749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9536 4.1001 -0.7543 5.1092 -214.3326 -182.1634 -194.0792 -0.6350 14.5047 15.8690 -17.4742 14.6950 2.7793 -0.6350 14.5047 15.8690 -9.0370 35.3466 -57.8403 46.9554 6.5359 -13.3961 55.7174 55.2931 -59.2756 -66.0100 -14783.4817 -5186.9187 -2149.5312 98.6543 162.8575 -149.1915 286.4573 69.9164 223.6461 -3312.7047 -2667.8884 -1369.4701 290.4160 174.1386 -154.5297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1928.4751973 3.18E-9 3.559E-6 7.2720217,-6.1302504,-1.1417713,17.3521214,-7.0757853,2.2078491 C01 [X(C23H19Cl1F3N1O3)] -0.4407098 -1.4578057 -1.3118911 -0.000000096 -0.000000319 0.000000363 -0.000000611 -0.000000581 -0.000000196 0.000001891 -0.000001392 0.000004914 0.000006675 0.000003399 -0.000002972 -0.000000097 -0.000009295 -0.000003254 -0.000000113 0.000004950 -0.000005920 0.000000681 -0.000004641 0.000007651 0.000004500 -0.000003372 0.000003413 0.000007999 0.000002962 -0.000007410 0.000011726 -0.000001222 0.000008185 -0.000016514 -0.000001558 0.000001837 -0.000005132 -0.000005406 -0.000001340 -0.000003711 -0.000004244 0.000000752 -0.000001468 0.000006542 0.000000572 0.000002159 0.000005483 0.000007359 0.000000570 -0.000013708 0.000000197 0.000003551 0.000007759 -0.000006858 -0.000005561 0.000004517 -0.000000676 -0.000001998 -0.000003543 0.000000729 -0.000002571 0.000000790 -0.000000138 -0.000001033 0.000000108 -0.000002335 0.000000707 0.000001089 0.000003323 -0.000007450 -0.000000310 -0.000005465 -0.000001878 -0.000001453 -0.000003291 0.000003972 0.000003102 0.000000854 0.000004330 0.000007887 -0.000001840 -0.000001059 -0.000002703 -0.000000175 0.000000309 0.000000646 -0.000000827 0.000001523 0.000001121 0.000000868 -0.000001630 -0.000000748 0.000000191 -0.000000439 -0.000000371 0.000000888 -0.000002597 0.000001280 0.000000918 0.000002447 -0.000000742 0.000001063 0.000002464 -0.000000152 -0.000000053 -0.000000573 0.000000855 0.000001073 0.000001419 -0.000000281 -0.000001341 -0.000000881 0.000001276 0.000000191 -0.000000719 0.000000061 -0.000000098 0.000001818 0.000001137 0.000000191 -0.000000300 -0.000001121 0.000000357 -0.000001626 -0.000000359 0.000000633 0.000000156 0.000000434 0.000001141 -0.000000212 0.000000618 -0.000001225 -0.000000254 0.000000273 -0.000000046 -0.000001540 -0.000000746 -0.000000932 -0.000000876 0.000000670 0.000000002 0.000000863 0.000000035 -0.000000603 0.000000007 0.000000320 -0.000000322 0.000001185 0.000000402 -0.000000044 -0.000000013 0.000000549 -0.000000306 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4284,2.6576,1.776;-2.7658,5.2285,2.0388;-3.5715,5.0323,.0319;-1.4381,4.7906,.3734;1.3644,-.6951,1.7244;.9652,1.296,.7298;2.223,-2.5766,-2.8801;3.9706,-1.8242,3.4794;-1.6653,-.2938,-.0817;-2.0597,.6921,1.0038;-.8491,-.2267,1.2124;-2.538,-1.525,-.2401;-1.0763,.202,-1.3889;-1.9193,2.1438,.8238;.5456,.2605,1.1846;-2.8547,3.0486,1.1121;2.7766,-.4635,1.5854;-2.656,4.5268,.8893;3.2986,-.8715,.2086;3.4247,-1.2329,2.6552;2.4836,-1.5809,-.6692;4.5973,-.5195,-.155;2.9786,-1.9376,-1.9233;5.0795,-.8878,-1.4092;4.2776,-1.5971,-2.2972;1.0846,-3.2887,-2.5457;-.0507,-3.0603,-3.3186;1.0839,-4.2569,-1.5416;-1.2026,-3.8078,-3.0815;-.0775,-4.9889,-1.3054;-1.2225,-4.7693,-2.0721;-2.9196,.3939,1.5916;-.9977,-1.0495,1.9;-1.9594,-2.3518,-.6605;-2.9612,-1.851,.7132;-3.3662,-1.3123,-.923;-.5347,-.6103,-1.8805;-1.8849,.517,-2.0546;-.391,1.038,-1.2638;-.9855,2.5186,.4268;2.9833,.5992,1.7449;1.4771,-1.8505,-.3853;5.2283,.0321,.5327;6.0882,-.618,-1.699;4.6333,-1.8851,-3.2784;-.0114,-2.309,-4.0977;1.98,-4.4307,-.959;-2.0863,-3.6328,-3.6843;-.0818,-5.7413,-.5251;-2.1207,-5.3461,-1.8861; Gaussian 16 GINC-CIBELES2-324 VALENTIN Optimization Lambdacyhalothrin/ CONF21 gas EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4284,2.6576,1.776;-2.7658,5.2285,2.0388;-3.5715,5.0323,.0319;-1.4381,4.7906,.3734;1.3644,-.6951,1.7244;.9652,1.296,.7298;2.223,-2.5766,-2.8801;3.9706,-1.8242,3.4794;-1.6653,-.2938,-.0817;-2.0597,.6921,1.0038;-.8491,-.2267,1.2124;-2.538,-1.525,-.2401;-1.0763,.202,-1.3889;-1.9193,2.1438,.8238;.5456,.2605,1.1846;-2.8547,3.0486,1.1121;2.7766,-.4635,1.5854;-2.656,4.5268,.8893;3.2986,-.8715,.2086;3.4247,-1.2329,2.6552;2.4836,-1.5809,-.6692;4.5973,-.5195,-.155;2.9786,-1.9376,-1.9233;5.0795,-.8878,-1.4092;4.2776,-1.5971,-2.2972;1.0846,-3.2887,-2.5457;-.0507,-3.0603,-3.3186;1.0839,-4.2569,-1.5416;-1.2026,-3.8078,-3.0815;-.0775,-4.9889,-1.3054;-1.2225,-4.7693,-2.0721;-2.9196,.3939,1.5916;-.9977,-1.0495,1.9;-1.9594,-2.3518,-.6605;-2.9612,-1.851,.7132;-3.3662,-1.3123,-.923;-.5347,-.6103,-1.8805;-1.8849,.517,-2.0546;-.391,1.038,-1.2638;-.9855,2.5186,.4268;2.9833,.5992,1.7449;1.4771,-1.8505,-.3853;5.2283,.0321,.5327;6.0882,-.618,-1.699;4.6333,-1.8851,-3.2784;-.0114,-2.309,-4.0977;1.98,-4.4307,-.959;-2.0863,-3.6328,-3.6843;-.0818,-5.7413,-.5251;-2.1207,-5.3461,-1.8861; Optimization Lambdacyhalothrin/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/gas/CONF21/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7522 1.3512 1.3523 1.3488 1.3693 1.4378 1.2063 1.3765 1.3837 1.1519 1.5185 1.5315 1.5175 1.5171 1.534 1.4696 1.0834 1.4776 1.0826 1.0932 1.0927 1.0942 1.0931 1.0937 1.0881 1.3329 1.0818 1.508 1.5279 1.4685 1.0943 1.3921 1.3938 1.3947 1.08 1.3933 1.0842 1.394 1.3908 1.0836 1.0827 1.3924 1.3948 1.3935 1.0831 1.393 1.0829 1.3942 1.084 1.3954 1.084 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.8984 121.5012 116.8759 120.3088 115.485 120.4544 113.4824 121.9362 114.537 122.2034 112.815 114.4658 120.1064 115.4844 123.0154 115.6693 113.0912 110.4492 111.9368 110.0411 108.3525 107.9172 108.0208 109.6972 109.3603 113.3576 107.8545 108.0936 108.3227 125.2431 118.0126 116.7443 122.6641 109.0801 128.2022 124.1055 113.1419 122.7523 112.3126 106.1777 109.1361 111.4571 109.0389 108.6154 106.8768 107.291 111.8816 107.1974 111.7688 111.5379 120.2816 119.0749 120.6431 119.3104 120.4707 120.2186 119.3752 120.3519 120.2724 123.2946 116.0102 120.6266 120.6624 119.8009 119.5365 119.3809 118.958 121.6586 116.8866 122.1148 120.8675 119.4438 118.9174 121.6364 119.1608 119.8839 120.9553 120.328 119.5136 120.1575 120.5459 119.3465 120.1043 119.6476 120.2165 120.1354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 30 30 -1 -2 180.9781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.0201 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -6.727 170.8112 -80.9836 156.959 40.0562 -21.1843 161.815 133.246 -50.8852 -143.0016 2.1847 1.4573 146.6436 139.3589 -1.7729 -3.0446 -144.1764 -153.1117 -32.2851 87.8421 -84.9516 35.875 156.0022 60.06 -179.1134 -58.9863 159.7492 -82.1537 38.8237 88.4217 -153.4812 -32.5038 -54.6753 63.4217 -175.6008 -3.0001 143.2254 -145.7436 0.4819 132.9571 -47.0864 -154.4401 25.5164 -12.2518 167.7047 -124.012 53.3505 164.9728 -17.6647 17.9771 -164.6604 0.5199 -179.2594 -179.4371 0.7836 60.0601 -59.7589 -179.7508 -120.1386 120.0423 0.0505 -9.6547 170.1247 109.3509 -70.8697 -130.7503 49.0291 179.7018 -0.0971 -0.074 -179.873 -179.9714 0.2858 -0.1929 -179.9357 -176.4998 0.3675 3.2996 -179.833 0.1715 -179.9848 179.9145 -0.2417 176.6978 -2.7398 -0.3888 -179.8265 0.1167 179.5386 -179.7275 -0.3056 176.0907 -3.3525 0.1671 -179.2761 -176.4868 3.4632 -0.7798 179.1703 0.5062 -179.839 179.9337 -0.4115 0.7282 -179.9313 -179.2213 0.1192 -0.5555 179.7018 179.7919 0.0492 -0.0683 179.6746 -179.4038 0.3391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00103 0.00182 0.00237 0.00275 0.00302 0.00396 0.01497 0.01540 0.01727 0.01729 0.01763 0.01807 0.01862 0.01883 0.01940 0.01983 0.02050 0.02121 0.02146 0.02277 0.02305 0.02334 0.02375 0.02504 0.02549 0.02577 0.02647 0.02854 0.02952 0.02995 0.03013 0.03130 0.03225 0.03591 0.03996 0.04448 0.04515 0.04588 0.04771 0.04810 0.05813 0.06259 0.06346 0.06363 0.06851 0.07601 0.08765 0.09251 0.10793 0.10913 0.11186 0.11220 0.11458 0.11814 0.11906 0.12206 0.12211 0.12300 0.12319 0.12433 0.12499 0.12626 0.12863 0.13802 0.14151 0.14794 0.15313 0.15859 0.16007 0.16654 0.17126 0.17671 0.18058 0.18353 0.18565 0.18962 0.19172 0.19390 0.19639 0.20202 0.20508 0.21398 0.21754 0.22331 0.22690 0.23485 0.23526 0.24183 0.24948 0.25914 0.25953 0.26306 0.27899 0.29461 0.29655 0.30229 0.30595 0.30954 0.31888 0.32754 0.32951 0.33075 0.33169 0.33331 0.33762 0.33870 0.34105 0.34422 0.34685 0.35104 0.35449 0.35476 0.35500 0.35562 0.35600 0.35656 0.35708 0.35805 0.35956 0.36053 0.36135 0.36240 0.36468 0.37003 0.39190 0.39549 0.40093 0.41002 0.43369 0.43735 0.45349 0.46210 0.46324 0.46619 0.46660 0.49669 0.50908 0.50946 0.51995 0.62488 0.85557 1.10979 1.25391 Angle between quadratic step and forces= 80.37 degrees. 1 2 0.00026219 0.00000011 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.31122 2.55331 2.55548 2.54888 2.58754 2.71705 2.27962 2.60126 2.61489 2.17679 2.86946 2.89408 2.86768 2.86688 2.89893 2.77714 2.04741 2.79227 2.04573 2.06590 2.06499 2.06782 2.06563 2.06685 2.05631 2.51881 2.04421 2.84980 2.88729 2.77503 2.06789 2.63070 2.63398 2.63553 2.04082 2.63293 2.04879 2.63425 2.62828 2.04773 2.04608 2.63116 2.63584 2.63330 2.04670 2.63244 2.04641 2.63458 2.04839 2.63687 2.04841 2.04765 2.02281 2.12060 2.03987 2.09979 2.01559 2.10233 1.98064 2.12819 1.99905 2.13285 1.96899 1.99780 2.09625 2.01558 2.14702 2.01881 1.97381 1.92770 1.95367 1.92058 1.89111 1.88351 1.88532 1.91458 1.90870 1.97846 1.88242 1.88659 1.89059 2.18590 2.05971 2.03757 2.14089 1.90381 2.23755 2.16605 1.97470 2.14243 1.96022 1.85315 1.90478 1.94529 1.90309 1.89570 1.86535 1.87258 1.95270 1.87095 1.95073 1.94670 2.09931 2.07825 2.10562 2.08236 2.10261 2.09821 2.08349 2.10054 2.09915 2.15190 2.02476 2.10533 2.10596 2.09092 2.08631 2.08359 2.07621 2.12334 2.04006 2.13131 2.10954 2.08469 2.07550 2.12296 2.07975 2.09237 2.11107 2.10012 2.08591 2.09714 2.10392 2.08299 2.09622 2.08824 2.09817 2.09676 3.15866 3.17685 -0.11741 2.98122 -1.41343 2.73945 0.69911 -0.36974 2.82421 2.32558 -0.88811 -2.49585 0.03813 0.02543 2.55941 2.43227 -0.03094 -0.05314 -2.51635 -2.67230 -0.56348 1.53313 -1.48268 0.62614 2.72275 1.04824 -3.12612 -1.02950 2.78815 -1.43385 0.67760 1.54325 -2.67875 -0.56730 -0.95426 1.10692 -3.06481 -0.05236 2.49975 -2.54371 0.00841 2.32054 -0.82181 -2.69549 0.44534 -0.21383 2.92700 -2.16442 0.93114 2.87932 -0.30831 0.31376 -2.87387 0.00907 -3.12867 -3.13177 0.01368 1.04825 -1.04299 -3.13724 -2.09681 2.09513 0.00088 -0.16851 2.96924 1.90853 -1.23691 -2.28202 0.85572 3.13639 -0.00170 -0.00129 -3.13938 -3.14109 0.00499 -0.00337 -3.14047 -3.08050 0.00641 0.05759 -3.13868 0.00299 -3.14133 3.14010 -0.00422 3.08396 -0.04782 -0.00679 -3.13856 0.00204 3.13354 -3.13684 -0.00533 3.07336 -0.05851 0.00292 -3.12896 -3.08028 0.06044 -0.01361 3.12711 0.00883 -3.13878 3.14044 -0.00718 0.01271 -3.14039 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0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00008 0.00001 -0.00009 -0.00007 -0.00007 0.00058 0.00049 -0.00044 -0.00047 -0.00001 -0.00009 0.00001 -0.00007 -0.00002 0.00004 -0.00001 0.00004 0.00038 0.00038 0.00040 0.00034 0.00034 0.00036 0.00035 0.00035 0.00038 0.00010 0.00010 0.00010 0.00012 0.00012 0.00012 0.00013 0.00013 0.00013 -0.00003 0.00001 -0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00006 0.00018 0.00011 0.00019 0.00012 0.00013 0.00006 0.00001 -0.00006 0.00001 -0.00006 0.00017 0.00017 0.00016 0.00023 0.00024 0.00022 -0.00028 -0.00025 -0.00031 -0.00028 -0.00028 -0.00025 0.00006 0.00004 0.00003 0.00000 -0.00005 -0.00007 -0.00001 -0.00003 -0.00012 -0.00002 -0.00010 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00010 0.00008 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00007 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00000 0.00002 0.00003 -0.00002 -0.00006 0.00002 -0.00003 0.00005 -0.00000 -0.00003 -0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00008 0.00001 -0.00009 -0.00007 -0.00007 0.00058 0.00049 -0.00044 -0.00047 -0.00001 -0.00009 0.00001 -0.00007 -0.00002 0.00004 -0.00001 0.00004 0.00038 0.00038 0.00040 0.00034 0.00034 0.00036 0.00035 0.00035 0.00038 0.00010 0.00010 0.00010 0.00012 0.00012 0.00012 0.00013 0.00013 0.00013 -0.00003 0.00001 -0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00006 0.00018 0.00011 0.00019 0.00012 0.00013 0.00006 0.00001 -0.00006 0.00001 -0.00006 0.00017 0.00017 0.00016 0.00023 0.00024 0.00022 -0.00028 -0.00025 -0.00031 -0.00028 -0.00028 -0.00025 0.00006 0.00004 0.00003 0.00000 -0.00005 -0.00007 -0.00001 -0.00003 -0.00012 -0.00002 -0.00010 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00010 0.00008 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 3.31122 2.55331 2.55546 2.54890 2.58754 2.71706 2.27962 2.60123 2.61488 2.17680 2.86950 2.89408 2.86769 2.86687 2.89887 2.77715 2.04741 2.79229 2.04573 2.06590 2.06499 2.06782 2.06563 2.06685 2.05631 2.51880 2.04421 2.84983 2.88728 2.77505 2.06788 2.63071 2.63397 2.63552 2.04082 2.63294 2.04879 2.63426 2.62826 2.04773 2.04608 2.63116 2.63584 2.63329 2.04670 2.63244 2.04642 2.63458 2.04839 2.63687 2.04841 2.04765 2.02278 2.12060 2.03989 2.09979 2.01558 2.10236 1.98062 2.12817 1.99905 2.13287 1.96902 1.99778 2.09619 2.01561 2.14699 2.01886 1.97381 1.92767 1.95366 1.92058 1.89112 1.88351 1.88534 1.91458 1.90869 1.97847 1.88242 1.88658 1.89059 2.18589 2.05971 2.03759 2.14090 1.90381 2.23754 2.16606 1.97469 2.14243 1.96020 1.85315 1.90478 1.94529 1.90312 1.89570 1.86535 1.87258 1.95269 1.87095 1.95074 1.94671 2.09930 2.07825 2.10563 2.08235 2.10258 2.09824 2.08348 2.10055 2.09915 2.15193 2.02474 2.10532 2.10596 2.09091 2.08631 2.08360 2.07619 2.12336 2.04009 2.13127 2.10953 2.08469 2.07551 2.12295 2.07976 2.09235 2.11108 2.10012 2.08590 2.09715 2.10392 2.08299 2.09623 2.08824 2.09817 2.09676 3.15866 3.17689 -0.11733 2.98123 -1.41352 2.73938 0.69904 -0.36915 2.82469 2.32515 -0.88859 -2.49586 0.03804 0.02545 2.55935 2.43225 -0.03091 -0.05315 -2.51631 -2.67192 -0.56310 1.53354 -1.48234 0.62648 2.72311 1.04860 -3.12577 -1.02913 2.78825 -1.43375 0.67770 1.54337 -2.67863 -0.56717 -0.95413 1.10705 -3.06468 -0.05239 2.49977 -2.54377 0.00838 2.32053 -0.82182 -2.69548 0.44535 -0.21377 2.92706 -2.16424 0.93125 2.87951 -0.30819 0.31389 -2.87380 0.00909 -3.12872 -3.13176 0.01362 1.04841 -1.04282 -3.13709 -2.09658 2.09537 0.00110 -0.16879 2.96899 1.90822 -1.23719 -2.28231 0.85547 3.13645 -0.00166 -0.00127 -3.13937 -3.14114 0.00492 -0.00338 -3.14050 -3.08062 0.00639 0.05749 -3.13868 0.00299 -3.14132 3.14011 -0.00420 3.08406 -0.04774 -0.00678 -3.13858 0.00204 3.13357 -3.13683 -0.00531 3.07334 -0.05855 0.00293 -3.12895 -3.08026 0.06046 -0.01363 3.12709 0.00883 -3.13878 3.14044 -0.00717 0.01272 -3.14039 -3.12799 0.00209 -0.00970 3.13638 3.13795 0.00085 -0.00119 3.13591 -3.13118 0.00592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001254 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.406346e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7522 1.3512 1.3523 1.3488 1.3693 1.4378 1.2063 1.3765 1.3837 1.1519 1.5185 1.5315 1.5175 1.5171 1.534 1.4696 1.0834 1.4776 1.0826 1.0932 1.0927 1.0942 1.0931 1.0937 1.0881 1.3329 1.0818 1.508 1.5279 1.4685 1.0943 1.3921 1.3938 1.3947 1.08 1.3933 1.0842 1.394 1.3908 1.0836 1.0827 1.3924 1.3948 1.3935 1.0831 1.393 1.0829 1.3942 1.084 1.3954 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.8984 121.5012 116.8759 120.3088 115.485 120.4544 113.4824 121.9362 114.537 122.2034 112.815 114.4658 120.1064 115.4844 123.0154 115.6693 113.0912 110.4492 111.9368 110.0411 108.3525 107.9172 108.0208 109.6972 109.3603 113.3576 107.8545 108.0936 108.3227 125.2431 118.0126 116.7443 122.6641 109.0801 128.2022 124.1055 113.1419 122.7523 112.3126 106.1777 109.1361 111.4571 109.0389 108.6154 106.8768 107.291 111.8816 107.1974 111.7688 111.5379 120.2816 119.0749 120.6431 119.3104 120.4707 120.2186 119.3752 120.3519 120.2724 123.2946 116.0102 120.6266 120.6624 119.8009 119.5365 119.3809 118.958 121.6586 116.8866 122.1148 120.8675 119.4438 118.9174 121.6364 119.1608 119.8839 120.9553 120.328 119.5136 120.1575 120.5459 119.3465 120.1043 119.6476 120.2165 120.1354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 30 -1 180.9781 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -6.727 170.8112 -80.9836 156.959 40.0562 -21.1843 161.815 133.246 -50.8852 -143.0016 2.1847 1.4573 146.6436 139.3589 -1.7729 -3.0446 -144.1764 -153.1117 -32.2851 87.8421 -84.9516 35.875 156.0022 60.06 -179.1134 -58.9863 159.7492 -82.1537 38.8237 88.4217 -153.4812 -32.5038 -54.6753 63.4217 -175.6008 -3.0001 143.2254 -145.7436 0.4819 132.9571 -47.0864 -154.4401 25.5164 -12.2518 167.7047 -124.012 53.3505 164.9728 -17.6647 17.9771 -164.6604 0.5199 -179.2594 -179.4371 0.7836 60.0601 -59.7589 -179.7508 -120.1386 120.0423 0.0505 -9.6547 170.1247 109.3509 -70.8697 -130.7503 49.0291 179.7018 -0.0971 -0.074 -179.873 -179.9714 0.2858 -0.1929 -179.9357 -176.4998 0.3675 3.2996 -179.833 0.1715 -179.9848 179.9145 -0.2417 176.6978 -2.7398 -0.3888 -179.8265 0.1167 179.5386 -179.7275 -0.3056 176.0907 -3.3525 0.1671 -179.2761 -176.4868 3.4632 -0.7798 179.1703 0.5062 -179.839 179.9337 -0.4115 0.7282 -179.9313 -179.2213 0.1192 -0.5555 179.7018 179.7919 0.0492 -0.0683 179.6746 -179.4038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3204.7197792037 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0604517975 0.000000 3.072938 0.000000 3.068447 2.171463 0.000000 3.931818 2.174454 2.174072 0.000000 6.693255 7.228166 7.747946 6.306493 0.000000 5.660339 5.576576 5.918500 4.256150 2.261212 0.000000 9.660068 10.488238 9.997559 8.846691 5.047642 5.441591 0.000000 9.671110 9.858709 10.760066 9.091516 3.338691 5.131054 6.638003 0.000000 4.449260 6.016860 5.658002 5.109705 3.549970 3.178941 5.306740 6.840081 0.000000 3.173364 4.706264 4.697623 4.193058 3.764031 3.096766 6.641573 6.987417 1.518453 0.000000 4.631249 5.840904 6.038406 5.120956 2.319689 2.417274 5.630983 5.560571 1.531480 1.534049 0.000000 5.013244 7.131316 6.643828 6.439983 4.447176 4.601313 5.544583 7.502435 1.517508 2.586862 2.578411 0.000000 5.223303 6.314169 5.619253 4.928610 4.056420 3.139049 4.563970 7.299078 1.517088 2.632937 2.646171 2.537536 0.000000 2.732408 3.421667 3.420529 2.727602 4.433214 3.008019 7.291116 7.582072 2.612710 1.469600 2.629816 3.869816 3.062260 0.000000 5.553103 6.031299 6.407008 5.011495 1.369268 1.206322 5.232988 4.619739 2.607477 2.647022 1.477603 3.837577 3.042517 3.123013 0.000000 1.752223 2.370363 2.369718 2.363678 5.673711 4.220111 8.565237 8.713913 3.743122 2.489379 3.841919 4.779854 4.185749 1.332897 4.397860 0.000000 7.854260 7.957538 8.539045 6.843807 1.437799 2.666262 4.971159 2.619958 4.747487 5.006326 3.652479 5.718823 4.912654 5.424919 2.379486 6.653587 0.000000 2.724244 1.351154 1.352303 1.348807 6.643040 4.855636 9.405987 9.537074 5.016211 3.882547 5.095666 6.157497 5.137102 2.495147 5.342270 1.508049 7.409556 0.000000 8.638140 8.794106 9.060032 7.383922 2.463693 3.227143 3.688434 3.472306 5.005846 5.638116 4.315822 5.890226 4.779562 6.057830 3.132507 7.351619 1.527890 8.066176 0.000000 8.807883 8.969421 9.750891 8.070601 2.323843 4.018847 5.821490 1.151909 5.854956 6.042394 4.621548 6.634941 6.218722 6.581336 3.561113 7.755142 1.468485 8.559627 2.476367 0.000000 8.468711 9.014256 8.993873 7.553935 2.786822 3.541083 2.438773 4.413689 4.383531 5.348524 4.059634 5.040234 4.045943 5.957197 3.253098 7.287129 2.533274 8.133212 1.392106 3.472524 0.000000 9.761434 9.595153 9.878576 8.056144 3.743608 4.155831 4.158773 3.911988 6.267113 6.864858 5.623014 7.206348 5.850875 7.107571 4.338055 8.358750 2.519334 8.897578 1.393840 3.127532 2.420480 0.000000 9.469092 10.002427 9.762450 8.369560 4.177920 4.642073 1.376526 5.494144 5.259241 6.392760 5.235503 5.782421 4.615802 6.942194 4.517689 8.252426 3.811112 9.024887 2.404982 4.653877 1.394661 2.785325 0.000000 10.635570 10.528367 10.581311 8.826119 4.864004 5.125611 3.629760 5.099476 6.899831 7.699789 6.515946 7.733009 6.251548 7.947369 5.348095 9.208878 3.801449 9.718044 2.406087 4.401967 2.786876 1.393284 2.404157 0.000000 10.511289 10.723717 10.534769 8.977894 5.047096 5.338956 2.349674 5.789118 6.474985 7.503205 6.362198 7.119666 5.720672 7.882687 5.431435 9.169227 4.314174 9.784245 2.786354 5.038481 2.422626 2.419116 1.393984 1.390824 0.000000 9.188533 10.410877 9.877390 8.953220 5.003888 5.635889 1.383741 6.839222 4.754314 6.191336 5.219035 4.642185 4.265353 7.063294 5.177090 8.310193 5.283046 9.320682 4.281448 6.062349 2.897436 5.071780 2.408338 4.797366 3.621977 0.000000 8.821201 10.236103 9.439913 8.785897 5.747084 6.033222 2.365575 7.994479 4.553967 6.066296 5.403407 4.245096 3.926646 6.909030 5.626911 8.050602 6.227892 9.058662 5.333875 7.148777 3.953613 6.169960 3.519125 5.889355 4.681783 1.392351 0.000000 9.444689 10.844926 10.508940 9.585646 4.840675 6.000723 2.431545 6.281845 5.039472 6.391702 5.250086 4.719677 4.957013 7.455479 5.303645 8.713501 5.199381 9.851441 4.407860 5.677841 3.143476 5.313681 3.019096 5.228103 4.224406 1.394826 2.424248 0.000000 8.706491 10.503162 9.667096 9.269538 6.274987 6.728676 3.645663 8.587308 4.643485 6.137901 5.602422 3.881751 4.354301 7.154563 6.148740 8.205269 6.985601 9.345953 6.301395 7.807201 4.936252 7.281234 4.724572 7.126523 5.961157 2.405812 1.393480 2.793015 0.000000 9.321690 11.081779 10.696756 10.015380 5.449378 6.688042 3.686620 7.021169 5.105209 6.444769 5.441789 4.380331 5.286822 7.668237 5.843318 8.840730 6.081301 10.100249 5.535657 6.485374 4.310309 6.569120 4.362616 6.589729 5.608535 2.404080 2.788078 1.393028 2.411505 0.000000 8.957859 10.919518 10.296331 9.870004 6.140374 7.030249 4.163153 8.152327 4.918119 6.323613 5.617998 3.951138 5.020135 7.527451 6.247425 8.597773 6.921680 9.861140 6.390179 7.513323 5.086158 7.456941 5.068513 7.431014 6.353340 2.781933 2.418146 2.421440 1.394160 1.395372 0.000000 2.726686 4.857701 4.936848 4.796887 4.422245 4.080246 7.434116 7.480513 2.201350 1.083441 2.194560 2.680137 3.509698 2.156944 3.491618 2.698478 5.760373 4.200476 6.494597 6.635296 6.181044 7.771014 7.251128 8.639046 8.419395 6.834668 6.653739 6.890201 6.514645 6.741244 6.554430 0.000000 5.052442 6.523688 6.863104 6.052368 2.395039 3.274764 5.962784 5.270552 2.223518 2.227998 1.082553 2.679374 3.519886 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3.395572 1.083973 2.153920 7.083345 5.360326 3.877138 4.995874 5.528224 5.326337 6.690098 6.826397 8.363530 7.399279 4.193858 7.915098 8.105257 6.684546 4.954760 2.481344 4.294749 0.000000 9.099216 11.297944 10.653396 10.407880 6.842058 7.777154 5.246492 8.848514 5.384220 6.694414 6.117689 4.181391 5.667457 7.967668 6.926209 8.944233 7.737893 10.269610 7.333402 8.264013 6.071031 8.451317 6.133713 8.482128 7.427182 3.865502 3.400284 3.402124 2.153683 2.153917 1.083571 6.758715 5.835823 3.239433 4.436081 4.330152 4.994373 5.870316 6.643477 8.275991 8.636060 5.236040 9.422546 9.475029 7.715794 4.308671 4.302725 2.484046 2.483075 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2807,1.2416,1.0809;6.2067,-1.3383,-.3083;6.0008,.2792,-1.7424;4.596,-1.3798,-1.7684;-.7835,-1.5572,1.5182;.6446,-1.731,-.2264;-3.9838,.7716,-1.6145;-2.736,-3.8047,3.0292;.8843,1.3743,.4104;2.1551,.7175,.9196;.7894,.1343,1.3043;.4791,2.6827,1.0637;.5162,1.2929,-1.0591;3.0813,.0153,.0203;.2734,-1.137,.7558;4.4052,.1698,.0062;-1.5287,-2.6717,.9987;5.3027,-.5694,-.9542;-2.5369,-2.2485,-.0685;-2.1949,-3.2914,2.1514;-2.7969,-.8994,-.2929;-3.1864,-3.2308,-.8142;-3.7164,-.5357,-1.2764;-4.1065,-2.8519,-1.7894;-4.3773,-1.5082,-2.0251;-3.7058,1.8139,-.7478;-3.0506,2.9198,-1.2828;-4.1336,1.8085,.5798;-2.8174,4.0333,-.478;-3.8834,2.9224,1.378;-3.2268,4.0369,.8547;2.6346,1.24,1.7387;.4713,.3175,2.3227;-.6033,2.8222,1.0002;.7697,2.7205,2.1165;.9575,3.5222,.5502;-.5526,1.4863,-1.1824;1.0622,2.062,-1.6127;.7386,.3263,-1.5066;2.6655,-.686,-.6907;-.8336,-3.3973,.5654;-2.2906,-.1406,.2851;-2.9811,-4.2801,-.6347;-4.6156,-3.6098,-2.373;-5.0837,-1.1955,-2.7838;-2.7426,2.8946,-2.3208;-4.6536,.945,.9756;-2.3097,4.8959,-.894;-4.2135,2.921,2.4105;-3.0403,4.9018,1.4801; 0.1882503 0.0757406 0.0642167 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 818 811 811 811 818 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47519728283 -1928.47519728286 -0.000000000033 -1928.47519728 2 1.921750214214e+03 -1.093670155631e+04 3.881816817411e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15503 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.79% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.95D-14 1.00D-09 XBig12= 3.21D+02 8.12D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.95D-14 1.00D-09 XBig12= 7.97D+01 1.36D+00. 150 vectors produced by pass 2 Test12= 7.95D-14 1.00D-09 XBig12= 1.42D+00 1.02D-01. 150 vectors produced by pass 3 Test12= 7.95D-14 1.00D-09 XBig12= 1.08D-02 6.51D-03. 150 vectors produced by pass 4 Test12= 7.95D-14 1.00D-09 XBig12= 3.80D-05 3.61D-04. 142 vectors produced by pass 5 Test12= 7.95D-14 1.00D-09 XBig12= 6.55D-08 1.66D-05. 62 vectors produced by pass 6 Test12= 7.95D-14 1.00D-09 XBig12= 8.26D-11 5.34D-07. 3 vectors produced by pass 7 Test12= 7.95D-14 1.00D-09 XBig12= 1.02D-13 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 957 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.400 25.010 320.669 8.117 8.810 254.177 417.921 39.648 478.808 5.921 11.439 433.959 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT240572.900S 2023-05-22T23:02:47.000 -101.57687 -24.72563 -24.71930 -24.71926 -19.20529 -19.18688 -19.14630 -14.33457 -10.44559 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23381 -10.22968 -10.22492 -10.22435 -10.22185 -10.21994 -10.20191 -10.20179 -10.20125 -10.20096 -10.19987 -10.19813 -10.19743 -10.19597 -10.19575 -10.18691 -10.18283 -9.49130 -7.25609 -7.24599 -7.24574 -1.32911 -1.24255 -1.23737 -1.14696 -1.10647 -1.06238 -0.93321 -0.92428 -0.90340 -0.89501 -0.88059 -0.82983 -0.80337 -0.78965 -0.77774 -0.77263 -0.76504 -0.75189 -0.73676 -0.71933 -0.69109 -0.66567 -0.64982 -0.64301 -0.63287 -0.61411 -0.61056 -0.60650 -0.59667 -0.58061 -0.57355 -0.56732 -0.55387 -0.53905 -0.53740 -0.51524 -0.50731 -0.50330 -0.50095 -0.49592 -0.49413 -0.48466 -0.48081 -0.47688 -0.47001 -0.46721 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.405215 -0.070168 -0.073902 -0.147662 0.185980 -0.145241 0.041783 -0.236001 0.165762 -0.306053 -0.076538 -0.414907 -0.746688 0.037004 -0.881032 -0.278922 1.038895 0.403736 0.451119 -0.600874 1.030530 -0.379033 -1.132733 -0.097610 -0.592786 -0.320889 0.099315 -0.125223 -0.055034 -0.065545 -0.160701 0.175096 0.188131 0.199735 0.139152 0.154523 0.191174 0.156413 0.164207 0.196177 0.224964 0.172149 0.124842 0.137407 0.136493 0.141181 0.149985 0.131153 0.134265 0.131157 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.405215 -0.070168 -0.073902 -0.147662 0.185980 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2605 11.6855 18.1681 25.1746 35.0725 37.8455 46.2268 58.7106 61.3860 73.6929 80.7100 98.2907 104.3700 140.6533 163.0420 167.7904 188.8671 203.7584 210.1995 217.7670 225.0996 238.8294 257.9523 260.4978 277.3700 313.1651 328.0218 330.0124 351.5622 370.6784 380.4194 393.4838 410.4731 423.4845 427.8094 451.4773 463.2984 474.8240 486.1988 500.6656 525.8786 546.4795 565.1619 583.3215 602.3347 622.6749 624.4959 635.0134 649.5681 668.2462 676.8086 704.2577 709.0612 716.2956 748.5101 770.3084 783.8020 792.6393 810.0503 827.7062 846.6807 850.6091 866.5093 898.3089 908.9722 927.9645 934.7020 949.7126 966.0748 977.2072 982.7265 986.5178 991.0889 991.4770 1003.3386 1012.9919 1015.9008 1017.7847 1026.1373 1041.6196 1044.0971 1078.7884 1100.8330 1102.1630 1112.9911 1119.0613 1138.2635 1149.1124 1160.1605 1170.7875 1187.8302 1193.0580 1197.4936 1207.8160 1229.7093 1253.9124 1272.0098 1274.2974 1296.2417 1313.0581 1326.1618 1327.2040 1332.7818 1349.0126 1354.2913 1361.3288 1415.2202 1422.9946 1435.3126 1447.8129 1473.4593 1485.6550 1487.4215 1496.9222 1512.4659 1516.8750 1518.9250 1522.0368 1626.9861 1628.0244 1640.0043 1645.6829 1702.9758 1787.3029 2361.1275 3022.4259 3034.7165 3053.6970 3086.9157 3090.8274 3099.9394 3141.0296 3160.7185 3166.6022 3169.4902 3175.4019 3175.4112 3184.8982 3187.3189 3195.0009 3198.1819 3200.7032 3211.3598 3219.2072 6.4720 10.0247 8.3639 5.7968 5.5011 8.2725 13.4260 6.0932 5.1427 6.9475 4.3202 7.2779 7.3003 6.0842 4.6859 4.0530 3.5848 4.6262 5.8876 4.6930 1.3028 5.2213 2.1608 2.4657 5.6631 6.7263 5.3474 5.5803 4.5886 14.9036 5.3166 3.4471 4.7330 3.1008 4.7793 3.6618 4.0085 6.6288 5.3085 3.4972 3.4193 14.8491 5.3496 7.5848 6.5148 5.3928 8.6529 6.2065 7.9296 4.5739 4.9427 2.5316 2.0777 9.6856 3.1272 3.7428 1.9790 5.2456 1.9314 4.5159 1.2908 4.3088 4.9337 1.5723 1.4627 1.4686 1.7623 3.3873 3.3949 3.9140 1.5130 1.3565 1.4031 1.3525 1.2872 4.2728 5.8575 5.1130 1.4871 3.0854 2.0494 1.4618 1.5390 2.4489 1.7373 11.7902 4.0199 1.7199 2.9597 1.8207 1.1432 1.1944 1.1792 3.5021 3.1768 2.3585 3.7950 4.6444 2.0307 1.7528 1.3835 2.3183 2.1279 1.8565 1.4438 2.0147 1.5460 1.2747 1.3828 1.7833 2.7554 2.3253 1.0434 1.0572 1.0856 1.2334 1.8728 2.2574 5.9492 5.7091 6.1612 5.8049 7.3211 11.5091 12.6661 1.0352 1.0396 1.0823 1.1012 1.1010 1.1023 1.0978 1.0883 1.0859 1.0879 1.0892 1.0891 1.0923 1.0925 1.0943 1.0975 1.0955 1.0879 1.0899 0.0001 0.0008 0.0016 0.0022 0.0040 0.0070 0.0169 0.0124 0.0114 0.0222 0.0166 0.0414 0.0469 0.0709 0.0734 0.0672 0.0753 0.1132 0.1533 0.1311 0.0389 0.1755 0.0847 0.0986 0.2567 0.3887 0.3390 0.3581 0.3341 1.2065 0.4533 0.3145 0.4698 0.3276 0.5154 0.4398 0.5069 0.8805 0.7393 0.5165 0.5571 2.6128 1.0067 1.5206 1.3926 1.2319 1.9882 1.4746 1.9713 1.2034 1.3340 0.7398 0.6155 2.9279 1.0323 1.3085 0.7163 1.9418 0.7467 1.8228 0.5452 1.8368 2.1826 0.7476 0.7121 0.7451 0.9072 1.8000 1.8668 2.2021 0.8609 0.7778 0.8120 0.7833 0.7635 2.5833 3.5617 3.1206 0.9226 1.9723 1.3163 1.0024 1.0988 1.7527 1.2680 8.6992 3.0687 1.3381 2.3471 1.4704 0.9503 1.0016 0.9963 3.0101 2.8303 2.1848 3.6178 4.4435 2.0104 1.7805 1.4335 2.4060 2.2270 1.9906 1.5602 2.1998 1.8243 1.5208 1.6784 2.2024 3.5246 3.0239 1.3600 1.3958 1.4631 1.6721 2.5458 3.0812 9.2785 8.9154 9.7635 9.2628 12.5097 21.6615 41.6038 5.5718 5.6409 5.9461 6.1827 6.1972 6.2408 6.3812 6.4057 6.4156 6.4391 6.4707 6.4700 6.5278 6.5392 6.5813 6.6138 6.6122 6.6101 6.6546 0.4005 0.2472 0.2553 0.8151 0.6407 0.3760 0.0634 2.3300 0.1905 0.9686 0.4673 1.8363 2.9081 1.2173 1.4319 0.8186 0.0409 0.2150 4.1344 0.5306 0.0727 2.2687 0.2682 1.1285 4.5786 1.3616 16.5292 2.6645 1.7143 0.2690 0.3562 9.3402 2.1943 1.4386 5.2336 3.8078 4.4486 2.2457 0.2129 15.2472 3.4039 1.6312 6.5748 0.4035 1.5416 1.3034 2.1180 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oldchk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Lambdacyhalothrin/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3204.7197792036 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0604517975 0.000000 3.072938 0.000000 3.068447 2.171463 0.000000 3.931818 2.174454 2.174072 0.000000 6.693255 7.228166 7.747946 6.306493 0.000000 5.660339 5.576576 5.918500 4.256150 2.261212 0.000000 9.660068 10.488238 9.997559 8.846691 5.047642 5.441591 0.000000 9.671110 9.858709 10.760066 9.091516 3.338691 5.131054 6.638003 0.000000 4.449260 6.016860 5.658002 5.109705 3.549970 3.178941 5.306740 6.840081 0.000000 3.173364 4.706264 4.697623 4.193058 3.764031 3.096766 6.641573 6.987417 1.518453 0.000000 4.631249 5.840904 6.038406 5.120956 2.319689 2.417274 5.630983 5.560571 1.531480 1.534049 0.000000 5.013244 7.131316 6.643828 6.439983 4.447176 4.601313 5.544583 7.502435 1.517508 2.586862 2.578411 0.000000 5.223303 6.314169 5.619253 4.928610 4.056420 3.139049 4.563970 7.299078 1.517088 2.632937 2.646171 2.537536 0.000000 2.732408 3.421667 3.420529 2.727602 4.433214 3.008019 7.291116 7.582072 2.612710 1.469600 2.629816 3.869816 3.062260 0.000000 5.553103 6.031299 6.407008 5.011495 1.369268 1.206322 5.232988 4.619739 2.607477 2.647022 1.477603 3.837577 3.042517 3.123013 0.000000 1.752223 2.370363 2.369718 2.363678 5.673711 4.220111 8.565237 8.713913 3.743122 2.489379 3.841919 4.779854 4.185749 1.332897 4.397860 0.000000 7.854260 7.957538 8.539045 6.843807 1.437799 2.666262 4.971159 2.619958 4.747487 5.006326 3.652479 5.718823 4.912654 5.424919 2.379486 6.653587 0.000000 2.724244 1.351154 1.352303 1.348807 6.643040 4.855636 9.405987 9.537074 5.016211 3.882547 5.095666 6.157497 5.137102 2.495147 5.342270 1.508049 7.409556 0.000000 8.638140 8.794106 9.060032 7.383922 2.463693 3.227143 3.688434 3.472306 5.005846 5.638116 4.315822 5.890226 4.779562 6.057830 3.132507 7.351619 1.527890 8.066176 0.000000 8.807883 8.969421 9.750891 8.070601 2.323843 4.018847 5.821490 1.151909 5.854956 6.042394 4.621548 6.634941 6.218722 6.581336 3.561113 7.755142 1.468485 8.559627 2.476367 0.000000 8.468711 9.014256 8.993873 7.553935 2.786822 3.541083 2.438773 4.413689 4.383531 5.348524 4.059634 5.040234 4.045943 5.957197 3.253098 7.287129 2.533274 8.133212 1.392106 3.472524 0.000000 9.761434 9.595153 9.878576 8.056144 3.743608 4.155831 4.158773 3.911988 6.267113 6.864858 5.623014 7.206348 5.850875 7.107571 4.338055 8.358750 2.519334 8.897578 1.393840 3.127532 2.420480 0.000000 9.469092 10.002427 9.762450 8.369560 4.177920 4.642073 1.376526 5.494144 5.259241 6.392760 5.235503 5.782421 4.615802 6.942194 4.517689 8.252426 3.811112 9.024887 2.404982 4.653877 1.394661 2.785325 0.000000 10.635570 10.528367 10.581311 8.826119 4.864004 5.125611 3.629760 5.099476 6.899831 7.699789 6.515946 7.733009 6.251548 7.947369 5.348095 9.208878 3.801449 9.718044 2.406087 4.401967 2.786876 1.393284 2.404157 0.000000 10.511289 10.723717 10.534769 8.977894 5.047096 5.338956 2.349674 5.789118 6.474985 7.503205 6.362198 7.119666 5.720672 7.882687 5.431435 9.169227 4.314174 9.784245 2.786354 5.038481 2.422626 2.419116 1.393984 1.390824 0.000000 9.188533 10.410877 9.877390 8.953220 5.003888 5.635889 1.383741 6.839222 4.754314 6.191336 5.219035 4.642185 4.265353 7.063294 5.177090 8.310193 5.283046 9.320682 4.281448 6.062349 2.897436 5.071780 2.408338 4.797366 3.621977 0.000000 8.821201 10.236103 9.439913 8.785897 5.747084 6.033222 2.365575 7.994479 4.553967 6.066296 5.403407 4.245096 3.926646 6.909030 5.626911 8.050602 6.227892 9.058662 5.333875 7.148777 3.953613 6.169960 3.519125 5.889355 4.681783 1.392351 0.000000 9.444689 10.844926 10.508940 9.585646 4.840675 6.000723 2.431545 6.281845 5.039472 6.391702 5.250086 4.719677 4.957013 7.455479 5.303645 8.713501 5.199381 9.851441 4.407860 5.677841 3.143476 5.313681 3.019096 5.228103 4.224406 1.394826 2.424248 0.000000 8.706491 10.503162 9.667096 9.269538 6.274987 6.728676 3.645663 8.587308 4.643485 6.137901 5.602422 3.881751 4.354301 7.154563 6.148740 8.205269 6.985601 9.345953 6.301395 7.807201 4.936252 7.281234 4.724572 7.126523 5.961157 2.405812 1.393480 2.793015 0.000000 9.321690 11.081779 10.696756 10.015380 5.449378 6.688042 3.686620 7.021169 5.105209 6.444769 5.441789 4.380331 5.286822 7.668237 5.843318 8.840730 6.081301 10.100249 5.535657 6.485374 4.310309 6.569120 4.362616 6.589729 5.608535 2.404080 2.788078 1.393028 2.411505 0.000000 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5.242618 3.702750 6.928626 7.332972 6.120732 7.958539 6.593150 7.458726 4.733333 8.646939 2.713779 9.082548 2.155326 3.059141 3.402923 1.084172 3.869497 2.153985 3.400918 6.137985 7.229407 6.314672 8.316520 7.532701 8.452896 8.224391 6.465541 7.666150 8.405121 8.819986 6.280833 7.584689 5.984625 6.693647 2.613685 4.296359 0.000000 11.550000 11.249187 11.323882 9.496889 5.834310 5.983881 4.491240 5.723110 7.926993 8.683825 7.533531 8.795587 7.217900 8.838080 6.309196 10.065787 4.666602 10.470404 3.388928 5.141137 3.870487 2.148520 3.385436 1.083612 2.143491 5.734577 6.802530 6.189475 8.077242 7.568095 8.415374 9.643208 7.959211 8.297438 9.446111 9.511520 6.625372 8.061323 6.701575 8.024526 4.793994 4.950436 2.478375 0.000000 11.326816 11.559488 11.230608 9.734533 6.093410 6.296031 2.538979 6.790457 7.240419 8.353148 7.278287 7.796689 6.365966 8.717624 6.421090 9.984345 5.396728 10.564895 3.868858 6.090510 3.394376 3.409077 2.139404 2.165059 1.082739 3.885862 4.829343 4.608700 6.147591 5.976472 6.638057 9.271279 7.695635 7.108732 8.579589 8.358661 5.503394 7.053713 6.151944 8.043075 5.841942 4.281670 4.307499 2.493399 0.000000 8.869987 10.102295 9.144488 8.510538 6.196326 6.103677 2.558666 8.573419 4.787997 6.263168 5.764947 4.677506 3.844047 6.905720 5.900415 7.995592 6.593671 8.865250 5.618448 7.652910 4.302336 6.323566 3.715674 5.930004 4.705824 2.137771 1.083066 3.395268 2.167506 3.870863 3.409234 6.937657 6.207415 3.951018 5.661744 4.725075 2.841715 3.958611 4.401965 6.687671 7.180669 4.025870 7.374044 6.768945 4.735416 0.000000 9.939354 11.171769 11.015823 9.924193 4.640454 6.056129 2.680908 5.518600 5.583196 6.812786 5.512852 5.419600 5.566662 7.849013 5.353398 9.143459 4.779827 10.254066 3.971082 5.037413 2.908397 4.774303 2.853530 4.728764 3.885760 2.150214 3.401437 1.082915 3.875831 2.159888 3.407318 7.334006 5.336017 4.464227 5.819454 6.189264 4.665673 6.373209 5.968288 7.681574 5.798017 2.690643 5.717794 5.653437 4.347371 4.280092 0.000000 8.652695 10.570603 9.544586 9.372177 7.056315 7.286248 4.509096 9.553813 4.930041 6.378377 6.091786 4.063122 4.582000 7.329421 6.766876 8.260545 7.839769 9.371335 7.195589 8.736151 5.846809 8.174288 5.623872 8.003689 6.824054 3.386681 2.145919 3.876962 1.083960 3.396123 2.153383 6.689073 6.248467 3.286384 4.824764 3.827188 3.846635 4.462888 5.527101 7.480114 8.549071 5.172777 9.204259 8.936023 6.954970 2.495668 4.959745 0.000000 9.732882 11.580745 11.338354 10.656790 5.711026 7.224607 4.568730 6.913851 5.690341 6.902015 5.832506 4.887859 6.087566 8.208002 6.271990 9.361175 6.362378 10.679973 5.973295 6.537270 4.889888 7.021282 5.078327 7.139804 6.270533 3.385050 3.872034 2.143735 3.395572 1.083973 2.153920 7.083345 5.360326 3.877138 4.995874 5.528224 5.326337 6.690098 6.826397 8.363530 7.399279 4.193858 7.915098 8.105257 6.684546 4.954760 2.481344 4.294749 0.000000 9.099216 11.297944 10.653396 10.407880 6.842058 7.777154 5.246492 8.848514 5.384220 6.694414 6.117689 4.181391 5.667457 7.967668 6.926209 8.944233 7.737893 10.269610 7.333402 8.264013 6.071031 8.451317 6.133713 8.482128 7.427182 3.865502 3.400284 3.402124 2.153683 2.153917 1.083571 6.758715 5.835823 3.239433 4.436081 4.330152 4.994373 5.870316 6.643477 8.275991 8.636060 5.236040 9.422546 9.475029 7.715794 4.308671 4.302725 2.484046 2.483075 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2807,1.2416,1.0809;6.2067,-1.3383,-.3083;6.0008,.2792,-1.7424;4.596,-1.3798,-1.7684;-.7835,-1.5572,1.5182;.6446,-1.731,-.2264;-3.9838,.7716,-1.6145;-2.736,-3.8047,3.0292;.8843,1.3743,.4104;2.1551,.7175,.9196;.7894,.1343,1.3043;.4791,2.6827,1.0637;.5162,1.2929,-1.0591;3.0813,.0153,.0203;.2734,-1.137,.7558;4.4052,.1698,.0062;-1.5287,-2.6717,.9987;5.3027,-.5694,-.9542;-2.5369,-2.2485,-.0685;-2.1949,-3.2914,2.1514;-2.7969,-.8994,-.2929;-3.1864,-3.2308,-.8142;-3.7164,-.5357,-1.2764;-4.1065,-2.8519,-1.7894;-4.3773,-1.5082,-2.0251;-3.7058,1.8139,-.7478;-3.0506,2.9198,-1.2828;-4.1336,1.8085,.5798;-2.8174,4.0333,-.478;-3.8834,2.9224,1.378;-3.2268,4.0369,.8547;2.6346,1.24,1.7387;.4713,.3175,2.3227;-.6033,2.8222,1.0002;.7697,2.7205,2.1165;.9575,3.5222,.5502;-.5526,1.4863,-1.1824;1.0622,2.062,-1.6127;.7386,.3263,-1.5066;2.6655,-.686,-.6907;-.8336,-3.3973,.5654;-2.2906,-.1406,.2851;-2.9811,-4.2801,-.6347;-4.6156,-3.6098,-2.373;-5.0837,-1.1955,-2.7838;-2.7426,2.8946,-2.3208;-4.6536,.945,.9756;-2.3097,4.8959,-.894;-4.2135,2.921,2.4105;-3.0403,4.9018,1.4801; 0.1882503 0.0757406 0.0642167 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 818 811 811 811 818 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47519728294 -1928.47519728315 -0.000000000214 -1928.47519728 2 1.921750214232e+03 -1.093670155814e+04 3.881816819220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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. PT2313.800S 2023-05-22T23:04:25.000 -101.57687 -24.72563 -24.71930 -24.71926 -19.20529 -19.18688 -19.14630 -14.33457 -10.44559 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23381 -10.22968 -10.22492 -10.22435 -10.22185 -10.21994 -10.20191 -10.20179 -10.20125 -10.20096 -10.19987 -10.19813 -10.19743 -10.19597 -10.19575 -10.18691 -10.18283 -9.49130 -7.25609 -7.24599 -7.24574 -1.32911 -1.24255 -1.23737 -1.14696 -1.10647 -1.06238 -0.93321 -0.92428 -0.90340 -0.89501 -0.88059 -0.82983 -0.80337 -0.78965 -0.77774 -0.77263 -0.76504 -0.75189 -0.73676 -0.71933 -0.69109 -0.66567 -0.64982 -0.64301 -0.63287 -0.61411 -0.61056 -0.60650 -0.59667 -0.58061 -0.57355 -0.56732 -0.55387 -0.53905 -0.53740 -0.51524 -0.50731 -0.50330 -0.50095 -0.49592 -0.49413 -0.48466 -0.48081 -0.47688 -0.47001 -0.46721 -0.45972 -0.45193 -0.45044 -0.44727 -0.44180 -0.43804 -0.43459 -0.43030 -0.42623 -0.42372 -0.41596 -0.41422 -0.40855 -0.40188 -0.40028 -0.39317 -0.39217 -0.38944 -0.38660 -0.38041 -0.37424 -0.37115 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0.24959 0.25355 0.25564 0.25651 0.26077 0.26291 0.26678 0.26844 0.27004 0.27265 0.27339 0.27536 0.27596 0.28106 0.28182 0.28575 0.28854 0.29091 0.29212 0.29559 0.30027 0.30274 0.30633 0.30767 0.30916 0.31058 0.31413 0.31665 0.31937 0.32666 0.32984 0.33378 0.33437 0.33834 0.34135 0.34514 0.34608 0.34868 0.35136 0.35602 0.35902 0.36052 0.36309 0.36519 0.36689 0.37205 0.37583 0.37870 0.38193 0.38670 0.38968 0.39578 0.39619 0.39923 0.40654 0.40706 0.41162 0.41893 0.42272 0.42893 0.43647 0.43755 0.44808 0.45258 0.45780 0.46340 0.46643 0.46833 0.47729 0.48106 0.48837 0.49097 0.49467 0.50851 0.51334 0.51660 0.52302 0.52641 0.53164 0.53278 0.54214 0.54322 0.55163 0.56015 0.56066 0.56585 0.56873 0.57105 0.57644 0.57820 0.58145 0.58461 0.59069 0.59172 0.59701 0.60338 0.61012 0.61600 0.62636 0.62809 0.63016 0.63481 0.63778 0.64028 0.64513 0.64726 0.65339 0.65543 0.65733 0.66263 0.66610 0.67105 0.67312 0.67533 0.67779 0.68405 0.68496 0.68770 0.69190 0.69427 0.69641 0.70269 0.70577 0.70790 0.71441 0.71639 0.71859 0.72344 0.72658 0.73421 0.73893 0.73966 0.74523 0.75008 0.75378 0.75619 0.76255 0.76661 0.77336 0.77636 0.77894 0.78453 0.78868 0.79040 0.79557 0.80067 0.80850 0.81561 0.81812 0.82449 0.82768 0.83491 0.84104 0.84479 0.85093 0.86382 0.86992 0.87207 0.88269 0.88424 0.88955 0.89583 0.89916 0.90827 0.90985 0.91419 0.91628 0.92264 0.93691 0.94030 0.94270 0.95218 0.95695 0.95785 0.96998 0.97424 0.97675 0.98816 0.99510 0.99798 1.00258 1.01059 1.01594 1.02592 1.02782 1.03460 1.03870 1.04630 1.05396 1.05591 1.06105 1.06688 1.07184 1.07985 1.08697 1.09482 1.10351 1.10841 1.11618 1.11977 1.12968 1.13771 1.14335 1.14828 1.15522 1.16240 1.17614 1.18579 1.20123 1.21764 1.22594 1.24141 1.25947 1.27061 1.27962 1.28793 1.29572 1.29865 1.31195 1.32304 1.32697 1.33628 1.34471 1.35032 1.35890 1.37211 1.38725 1.39183 1.39654 1.40799 1.41026 1.41278 1.41896 1.42751 1.43114 1.43798 1.44458 1.45245 1.46542 1.46956 1.47631 1.47980 1.48612 1.48993 1.49351 1.50085 1.50224 1.50863 1.51027 1.51399 1.52258 1.53207 1.53420 1.54156 1.54410 1.54954 1.55428 1.55735 1.56148 1.56515 1.57161 1.57959 1.58340 1.58672 1.59444 1.60436 1.60483 1.60958 1.63066 1.63908 1.64680 1.65027 1.65862 1.66079 1.66216 1.67743 1.68229 1.69070 1.69383 1.69853 1.70318 1.70590 1.71261 1.72013 1.72820 1.74163 1.74583 1.75090 1.75645 1.75925 1.77224 1.77300 1.77672 1.78761 1.79056 1.80022 1.81494 1.82094 1.82273 1.82630 1.83520 1.84361 1.85525 1.86416 1.87835 1.88445 1.88990 1.90206 1.90322 1.90958 1.91459 1.91979 1.92682 1.92780 1.93179 1.93895 1.94237 1.94542 1.95263 1.96354 1.97017 1.97732 1.98240 1.99308 1.99799 2.00281 2.00678 2.01228 2.01899 2.03647 2.03938 2.05065 2.05841 2.06824 2.07258 2.07473 2.08578 2.08945 2.09139 2.09617 2.10176 2.10752 2.12062 2.13225 2.14745 2.17533 2.17962 2.18673 2.19171 2.20950 2.22700 2.22862 2.25529 2.26115 2.26674 2.28907 2.31462 2.32334 2.33123 2.33975 2.35525 2.36640 2.38878 2.39585 2.39986 2.40950 2.42100 2.42631 2.43505 2.43957 2.45930 2.47029 2.47819 2.49006 2.50004 2.50884 2.51734 2.53287 2.55030 2.57812 2.58678 2.59492 2.60586 2.61138 2.61765 2.63416 2.63804 2.64648 2.66389 2.66448 2.68097 2.68396 2.69823 2.70288 2.70631 2.71743 2.72173 2.72698 2.73418 2.74144 2.74601 2.74854 2.75379 2.76293 2.76908 2.77186 2.77545 2.78097 2.79680 2.80137 2.81628 2.82397 2.83353 2.84022 2.84189 2.84740 2.85003 2.85757 2.86427 2.86776 2.87887 2.88658 2.88811 2.89739 2.90254 2.90923 2.91600 2.92313 2.93221 2.94385 2.95773 2.96135 2.97184 2.98486 2.99379 2.99615 3.02665 3.03156 3.04627 3.06009 3.06168 3.07305 3.07678 3.08450 3.10977 3.11282 3.12059 3.12601 3.14349 3.16644 3.16800 3.18868 3.20290 3.21250 3.22423 3.25694 3.26451 3.27537 3.32166 3.33860 3.34706 3.36652 3.36996 3.38709 3.41667 3.42036 3.45009 3.50045 3.52512 3.53061 3.53830 3.55465 3.60115 3.60841 3.61018 3.63507 3.66432 3.67477 3.70307 3.70359 3.72199 3.73878 3.74327 3.75793 3.76282 3.77475 3.78187 3.79489 3.81238 3.82572 3.85337 3.88247 3.90707 3.92228 3.92749 3.97001 3.97311 4.00878 4.01973 4.02170 4.02631 4.05931 4.09266 4.10571 4.12182 4.13238 4.13779 4.16002 4.16341 4.16819 4.18137 4.19520 4.25667 4.29674 4.30647 4.52920 4.53522 4.62884 4.68980 4.82174 4.84392 4.91070 4.92685 5.11224 5.12135 5.14154 5.28360 5.41451 5.42652 5.65529 5.88956 5.89204 6.29988 6.33919 6.35905 6.37075 6.38559 6.40883 6.46021 6.72327 6.75734 9.79808 23.46929 23.59438 23.60971 23.62462 23.74786 23.77775 23.85292 23.87395 23.93234 23.93529 23.95091 23.95303 23.96838 23.98786 23.99574 24.05612 24.05920 24.07616 24.08531 24.17162 24.17593 24.19399 24.35077 25.86216 26.16096 26.61236 35.88058 49.91835 49.97006 50.01913 66.73716 66.75782 66.81175 215.79619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.405215 -0.070168 -0.073902 -0.147662 0.185980 -0.145241 0.041783 -0.236001 0.165762 -0.306053 -0.076538 -0.414907 -0.746688 0.037004 -0.881032 -0.278922 1.038895 0.403736 0.451119 -0.600874 1.030530 -0.379033 -1.132733 -0.097610 -0.592786 -0.320889 0.099315 -0.125223 -0.055034 -0.065545 -0.160701 0.175096 0.188131 0.199735 0.139152 0.154523 0.191174 0.156413 0.164207 0.196177 0.224964 0.172149 0.124842 0.137407 0.136493 0.141181 0.149985 0.131153 0.134265 0.131157 -0.00000 -2.9536 4.1001 -0.7543 5.1092 -214.3326 -182.1634 -194.0792 -0.6350 14.5047 15.8690 -17.4742 14.6950 2.7793 -0.6350 14.5047 15.8690 -9.0370 35.3466 -57.8403 46.9554 6.5359 -13.3961 55.7175 55.2931 -59.2756 -66.0100 -14783.4817 -5186.9188 -2149.5312 98.6542 162.8574 -149.1915 286.4574 69.9164 223.6462 -3312.7047 -2667.8885 -1369.4702 290.4161 174.1386 -154.5298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 VALENTIN 2023-05-22T00:00:00.000 0 Wavefunction Lambdacyhalothrin/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4751973 RMSD=6.651e-10 Dipole=-0.4407098,-1.4578061,-1.3118907 Quadrupole=7.2720201,-6.1302458,-1.1417744,17.3521216,-7.0757857,2.2078484 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4283840265 2.6575688974 1.7760201828 0 -2.7657752221 5.2284892582 2.0387894528 0 -3.5714986254 5.0322688068 0.0319116288 0 -1.4380557904 4.7905690606 0.3733648085 0 1.3644152467 -0.6951133312 1.7243996118 0 0.9652291701 1.2960062467 0.7298286106 0 2.2229676183 -2.5766430497 -2.8801007461 0 3.9705989484 -1.8241828059 3.4793545663 0 -1.6653168023 -0.2937573938 -0.0816793093 0 -2.0596873856 0.6920552842 1.0038359121 0 -0.8490506533 -0.2267293944 1.2124019867 0 -2.5380389355 -1.5250478876 -0.2401452661 0 -1.0762973985 0.2020221459 -1.3888962024 0 -1.9193079612 2.1438193637 0.8238374235 0 0.5456490933 0.2604556393 1.1845804695 0 -2.8546723612 3.0485968259 1.1120823891 0 2.7766112823 -0.4635040929 1.5853830799 0 -2.6560410524 4.5268200262 0.8893386416 0 3.2985943283 -0.8715250177 0.2086116816 0 3.4246672739 -1.2328526516 2.6552302954 0 2.4835914326 -1.5809088682 -0.669172464 0 4.59729989 -0.5194918807 -0.1550195216 0 2.9785898619 -1.9375884657 -1.9232996626 0 5.0794823787 -0.8878465893 -1.4092346471 0 4.2776179141 -1.5970740742 -2.2971539396 0 1.0846271901 -3.2887462803 -2.5456913657 0 -0.0507286027 -3.0603219565 -3.3186285916 0 1.0838839882 -4.2569312045 -1.5416205815 0 -1.2025888031 -3.8078413429 -3.0815211808 0 -0.0775374764 -4.9889307829 -1.3053897359 0 -1.2225204277 -4.7692585006 -2.0720849775 0 -2.9195960969 0.3938613507 1.5916121979 0 -0.9977369927 -1.0495120174 1.9000377322 0 -1.959371528 -2.3518303525 -0.6605223699 0 -2.9611590677 -1.8509666379 0.7131859284 0 -3.3661848769 -1.3123453313 -0.9230089898 0 -0.5347137791 -0.6102791186 -1.8805125163 0 -1.8849289949 0.5170208839 -2.0545811999 0 -0.3910008956 1.0379512098 -1.2637509599 0 -0.9854663493 2.5185919213 0.4267598414 0 2.9832532256 0.5991741529 1.7449374833 0 1.4770714558 -1.8504512396 -0.3853335069 0 5.2283163873 0.0321114542 0.5327170756 0 6.0881662077 -0.6179743614 -1.6989615014 0 4.6332664468 -1.8851083566 -3.2784159583 0 -0.0114356254 -2.3089746389 -4.0977085322 0 1.9799997049 -4.4306794069 -0.9589597411 0 -2.0862968149 -3.6327672334 -3.6843301061 0 -0.0818066912 -5.7413144345 -0.525070946 0 -2.1207086699 -5.3461374233 -1.8860912375 Gaussian 16 22-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4284,2.6576,1.776;-2.7658,5.2285,2.0388;-3.5715,5.0323,.0319;-1.4381,4.7906,.3734;1.3644,-.6951,1.7244;.9652,1.296,.7298;2.223,-2.5766,-2.8801;3.9706,-1.8242,3.4794;-1.6653,-.2938,-.0817;-2.0597,.6921,1.0038;-.8491,-.2267,1.2124;-2.538,-1.525,-.2401;-1.0763,.202,-1.3889;-1.9193,2.1438,.8238;.5456,.2605,1.1846;-2.8547,3.0486,1.1121;2.7766,-.4635,1.5854;-2.656,4.5268,.8893;3.2986,-.8715,.2086;3.4247,-1.2329,2.6552;2.4836,-1.5809,-.6692;4.5973,-.5195,-.155;2.9786,-1.9376,-1.9233;5.0795,-.8878,-1.4092;4.2776,-1.5971,-2.2972;1.0846,-3.2887,-2.5457;-.0507,-3.0603,-3.3186;1.0839,-4.2569,-1.5416;-1.2026,-3.8078,-3.0815;-.0775,-4.9889,-1.3054;-1.2225,-4.7693,-2.0721;-2.9196,.3939,1.5916;-.9977,-1.0495,1.9;-1.9594,-2.3518,-.6605;-2.9612,-1.851,.7132;-3.3662,-1.3123,-.923;-.5347,-.6103,-1.8805;-1.8849,.517,-2.0546;-.391,1.038,-1.2638;-.9855,2.5186,.4268;2.9833,.5992,1.7449;1.4771,-1.8505,-.3853;5.2283,.0321,.5327;6.0882,-.618,-1.699;4.6333,-1.8851,-3.2784;-.0114,-2.309,-4.0977;1.98,-4.4307,-.959;-2.0863,-3.6328,-3.6843;-.0818,-5.7413,-.5251;-2.1207,-5.3461,-1.8861; oldchk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Lambdacyhalothrin/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3204.7197792036 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0604517975 0.000000 3.072938 0.000000 3.068447 2.171463 0.000000 3.931818 2.174454 2.174072 0.000000 6.693255 7.228166 7.747946 6.306493 0.000000 5.660339 5.576576 5.918500 4.256150 2.261212 0.000000 9.660068 10.488238 9.997559 8.846691 5.047642 5.441591 0.000000 9.671110 9.858709 10.760066 9.091516 3.338691 5.131054 6.638003 0.000000 4.449260 6.016860 5.658002 5.109705 3.549970 3.178941 5.306740 6.840081 0.000000 3.173364 4.706264 4.697623 4.193058 3.764031 3.096766 6.641573 6.987417 1.518453 0.000000 4.631249 5.840904 6.038406 5.120956 2.319689 2.417274 5.630983 5.560571 1.531480 1.534049 0.000000 5.013244 7.131316 6.643828 6.439983 4.447176 4.601313 5.544583 7.502435 1.517508 2.586862 2.578411 0.000000 5.223303 6.314169 5.619253 4.928610 4.056420 3.139049 4.563970 7.299078 1.517088 2.632937 2.646171 2.537536 0.000000 2.732408 3.421667 3.420529 2.727602 4.433214 3.008019 7.291116 7.582072 2.612710 1.469600 2.629816 3.869816 3.062260 0.000000 5.553103 6.031299 6.407008 5.011495 1.369268 1.206322 5.232988 4.619739 2.607477 2.647022 1.477603 3.837577 3.042517 3.123013 0.000000 1.752223 2.370363 2.369718 2.363678 5.673711 4.220111 8.565237 8.713913 3.743122 2.489379 3.841919 4.779854 4.185749 1.332897 4.397860 0.000000 7.854260 7.957538 8.539045 6.843807 1.437799 2.666262 4.971159 2.619958 4.747487 5.006326 3.652479 5.718823 4.912654 5.424919 2.379486 6.653587 0.000000 2.724244 1.351154 1.352303 1.348807 6.643040 4.855636 9.405987 9.537074 5.016211 3.882547 5.095666 6.157497 5.137102 2.495147 5.342270 1.508049 7.409556 0.000000 8.638140 8.794106 9.060032 7.383922 2.463693 3.227143 3.688434 3.472306 5.005846 5.638116 4.315822 5.890226 4.779562 6.057830 3.132507 7.351619 1.527890 8.066176 0.000000 8.807883 8.969421 9.750891 8.070601 2.323843 4.018847 5.821490 1.151909 5.854956 6.042394 4.621548 6.634941 6.218722 6.581336 3.561113 7.755142 1.468485 8.559627 2.476367 0.000000 8.468711 9.014256 8.993873 7.553935 2.786822 3.541083 2.438773 4.413689 4.383531 5.348524 4.059634 5.040234 4.045943 5.957197 3.253098 7.287129 2.533274 8.133212 1.392106 3.472524 0.000000 9.761434 9.595153 9.878576 8.056144 3.743608 4.155831 4.158773 3.911988 6.267113 6.864858 5.623014 7.206348 5.850875 7.107571 4.338055 8.358750 2.519334 8.897578 1.393840 3.127532 2.420480 0.000000 9.469092 10.002427 9.762450 8.369560 4.177920 4.642073 1.376526 5.494144 5.259241 6.392760 5.235503 5.782421 4.615802 6.942194 4.517689 8.252426 3.811112 9.024887 2.404982 4.653877 1.394661 2.785325 0.000000 10.635570 10.528367 10.581311 8.826119 4.864004 5.125611 3.629760 5.099476 6.899831 7.699789 6.515946 7.733009 6.251548 7.947369 5.348095 9.208878 3.801449 9.718044 2.406087 4.401967 2.786876 1.393284 2.404157 0.000000 10.511289 10.723717 10.534769 8.977894 5.047096 5.338956 2.349674 5.789118 6.474985 7.503205 6.362198 7.119666 5.720672 7.882687 5.431435 9.169227 4.314174 9.784245 2.786354 5.038481 2.422626 2.419116 1.393984 1.390824 0.000000 9.188533 10.410877 9.877390 8.953220 5.003888 5.635889 1.383741 6.839222 4.754314 6.191336 5.219035 4.642185 4.265353 7.063294 5.177090 8.310193 5.283046 9.320682 4.281448 6.062349 2.897436 5.071780 2.408338 4.797366 3.621977 0.000000 8.821201 10.236103 9.439913 8.785897 5.747084 6.033222 2.365575 7.994479 4.553967 6.066296 5.403407 4.245096 3.926646 6.909030 5.626911 8.050602 6.227892 9.058662 5.333875 7.148777 3.953613 6.169960 3.519125 5.889355 4.681783 1.392351 0.000000 9.444689 10.844926 10.508940 9.585646 4.840675 6.000723 2.431545 6.281845 5.039472 6.391702 5.250086 4.719677 4.957013 7.455479 5.303645 8.713501 5.199381 9.851441 4.407860 5.677841 3.143476 5.313681 3.019096 5.228103 4.224406 1.394826 2.424248 0.000000 8.706491 10.503162 9.667096 9.269538 6.274987 6.728676 3.645663 8.587308 4.643485 6.137901 5.602422 3.881751 4.354301 7.154563 6.148740 8.205269 6.985601 9.345953 6.301395 7.807201 4.936252 7.281234 4.724572 7.126523 5.961157 2.405812 1.393480 2.793015 0.000000 9.321690 11.081779 10.696756 10.015380 5.449378 6.688042 3.686620 7.021169 5.105209 6.444769 5.441789 4.380331 5.286822 7.668237 5.843318 8.840730 6.081301 10.100249 5.535657 6.485374 4.310309 6.569120 4.362616 6.589729 5.608535 2.404080 2.788078 1.393028 2.411505 0.000000 8.957859 10.919518 10.296331 9.870004 6.140374 7.030249 4.163153 8.152327 4.918119 6.323613 5.617998 3.951138 5.020135 7.527451 6.247425 8.597773 6.921680 9.861140 6.390179 7.513323 5.086158 7.456941 5.068513 7.431014 6.353340 2.781933 2.418146 2.421440 1.394160 1.395372 0.000000 2.726686 4.857701 4.936848 4.796887 4.422245 4.080246 7.434116 7.480513 2.201350 1.083441 2.194560 2.680137 3.509698 2.156944 3.491618 2.698478 5.760373 4.200476 6.494597 6.635296 6.181044 7.771014 7.251128 8.639046 8.419395 6.834668 6.653739 6.890201 6.514645 6.741244 6.554430 0.000000 5.052442 6.523688 6.863104 6.052368 2.395039 3.274764 5.962784 5.270552 2.223518 2.227998 1.082553 2.679374 3.519886 3.493546 2.147076 4.567667 3.832508 5.904825 4.620721 4.490166 4.359228 5.984030 5.587286 6.921706 6.763550 5.395824 5.672271 5.144482 5.697918 5.161449 5.446540 2.423220 0.000000 6.093180 8.086892 7.589686 7.235645 4.413629 4.877815 4.740151 7.251313 2.158053 3.470647 3.042485 1.093226 2.798662 4.734532 4.062459 5.753982 5.571302 7.085425 5.531085 6.421386 4.509359 6.826634 5.113674 7.228367 6.492169 3.701027 3.348195 3.696911 2.924709 3.303249 2.894722 3.678718 3.029396 0.000000 4.858936 7.205144 6.943744 6.822413 4.590114 5.031922 6.349290 7.463356 2.176217 2.713686 2.710787 1.092746 3.490876 4.129893 4.120439 4.916928 5.967226 6.387510 6.355975 6.703162 5.623980 7.723788 6.499167 8.371630 7.843883 5.390350 5.117487 5.218735 4.617546 4.715585 4.392838 2.410936 2.430221 1.772433 0.000000 4.916629 7.205224 6.419358 6.530224 5.456036 5.319447 6.055352 8.571533 2.153673 3.072017 3.474839 1.094244 2.784591 4.134005 4.713606 4.839531 6.689283 6.155060 6.774524 7.676313 5.861437 8.039622 6.453501 8.470296 7.771555 5.133126 4.448221 5.371813 3.945608 4.947595 4.226810 3.071466 3.694350 1.768771 1.769546 0.000000 6.261767 7.377654 6.687135 5.921583 4.075448 3.563374 3.531369 7.106306 2.148081 3.512988 3.132417 2.746073 1.093084 4.100691 3.364544 5.265473 4.795712 6.209822 4.373436 6.052872 3.394059 5.415084 3.755913 5.640775 4.930100 3.199830 2.881862 4.004095 3.480357 4.439861 4.219821 4.330313 3.834042 2.559497 3.762209 3.070332 0.000000 5.071944 6.303135 5.252184 4.935365 5.129152 4.059946 5.208364 8.390047 2.144279 3.068402 3.507048 2.808696 1.093730 3.306501 4.057795 4.168577 5.995059 5.033862 5.824003 7.310006 5.040301 6.833885 5.449418 7.133944 6.519603 4.852146 4.214201 5.645139 4.497180 5.843240 5.327649 3.792154 4.345129 3.190494 3.798180 2.611734 1.767537 0.000000 5.306961 5.840114 5.267721 4.225945 3.874796 2.424935 4.744545 7.050703 2.189663 2.836566 2.817900 3.496642 1.088150 2.813662 2.734253 3.969503 4.517267 4.683845 4.407614 5.922355 3.933857 5.342102 4.543455 5.801383 5.459605 4.747753 4.597189 5.503479 5.238766 6.035172 5.921867 3.868041 3.838644 3.783423 4.342792 3.806799 1.765704 1.768785 0.000000 3.700473 3.621006 3.627953 2.317233 4.187328 2.322021 6.869556 7.262273 2.937689 2.196179 2.858782 4.382496 2.944716 1.081751 2.831570 2.060219 4.938475 2.652881 5.467509 6.203926 5.480998 6.382452 6.410465 7.194324 7.215155 6.844409 6.784243 7.352853 7.237329 7.758065 7.707995 3.100358 3.860319 5.084455 4.804003 4.708054 3.913632 3.312457 2.324546 0.000000 7.692225 7.387032 8.096392 6.244756 2.072737 2.363989 5.661698 3.139381 5.073762 5.097951 3.956294 6.239995 5.143792 5.222017 2.524013 6.362511 1.094278 6.925322 2.150045 2.092798 3.290950 2.732471 4.459950 4.068686 4.778848 6.093456 6.945262 6.163670 7.761299 7.063983 7.815258 5.908409 4.311671 6.238927 6.511815 7.147532 5.194493 6.175944 4.542061 4.601358 0.000000 7.737448 8.601716 8.545993 7.292238 2.408001 3.377242 2.703253 4.599368 3.519958 4.571957 3.255776 4.030891 3.426292 5.380677 2.790718 6.708721 2.737910 7.705647 2.151514 3.663275 1.079954 3.400047 2.151160 3.866826 3.400341 2.624853 3.521673 2.698656 4.275673 3.621238 4.318838 5.317512 3.462528 3.483712 4.572159 4.902630 2.796581 4.437833 3.550237 5.080564 3.578729 0.000000 10.084180 9.652777 10.133564 8.191998 4.108369 4.450865 5.242618 3.702750 6.928626 7.332972 6.120732 7.958539 6.593150 7.458726 4.733333 8.646939 2.713779 9.082548 2.155326 3.059141 3.402923 1.084172 3.869497 2.153985 3.400918 6.137985 7.229407 6.314672 8.316520 7.532701 8.452896 8.224391 6.465541 7.666150 8.405121 8.819986 6.280833 7.584689 5.984625 6.693647 2.613685 4.296359 0.000000 11.550000 11.249187 11.323882 9.496889 5.834310 5.983881 4.491240 5.723110 7.926993 8.683825 7.533531 8.795587 7.217900 8.838080 6.309196 10.065787 4.666602 10.470404 3.388928 5.141137 3.870487 2.148520 3.385436 1.083612 2.143491 5.734577 6.802530 6.189475 8.077242 7.568095 8.415374 9.643208 7.959211 8.297438 9.446111 9.511520 6.625372 8.061323 6.701575 8.024526 4.793994 4.950436 2.478375 0.000000 11.326816 11.559488 11.230608 9.734533 6.093410 6.296031 2.538979 6.790457 7.240419 8.353148 7.278287 7.796689 6.365966 8.717624 6.421090 9.984345 5.396728 10.564895 3.868858 6.090510 3.394376 3.409077 2.139404 2.165059 1.082739 3.885862 4.829343 4.608700 6.147591 5.976472 6.638057 9.271279 7.695635 7.108732 8.579589 8.358661 5.503394 7.053713 6.151944 8.043075 5.841942 4.281670 4.307499 2.493399 0.000000 8.869987 10.102295 9.144488 8.510538 6.196326 6.103677 2.558666 8.573419 4.787997 6.263168 5.764947 4.677506 3.844047 6.905720 5.900415 7.995592 6.593671 8.865250 5.618448 7.652910 4.302336 6.323566 3.715674 5.930004 4.705824 2.137771 1.083066 3.395268 2.167506 3.870863 3.409234 6.937657 6.207415 3.951018 5.661744 4.725075 2.841715 3.958611 4.401965 6.687671 7.180669 4.025870 7.374044 6.768945 4.735416 0.000000 9.939354 11.171769 11.015823 9.924193 4.640454 6.056129 2.680908 5.518600 5.583196 6.812786 5.512852 5.419600 5.566662 7.849013 5.353398 9.143459 4.779827 10.254066 3.971082 5.037413 2.908397 4.774303 2.853530 4.728764 3.885760 2.150214 3.401437 1.082915 3.875831 2.159888 3.407318 7.334006 5.336017 4.464227 5.819454 6.189264 4.665673 6.373209 5.968288 7.681574 5.798017 2.690643 5.717794 5.653437 4.347371 4.280092 0.000000 8.652695 10.570603 9.544586 9.372177 7.056315 7.286248 4.509096 9.553813 4.930041 6.378377 6.091786 4.063122 4.582000 7.329421 6.766876 8.260545 7.839769 9.371335 7.195589 8.736151 5.846809 8.174288 5.623872 8.003689 6.824054 3.386681 2.145919 3.876962 1.083960 3.396123 2.153383 6.689073 6.248467 3.286384 4.824764 3.827188 3.846635 4.462888 5.527101 7.480114 8.549071 5.172777 9.204259 8.936023 6.954970 2.495668 4.959745 0.000000 9.732882 11.580745 11.338354 10.656790 5.711026 7.224607 4.568730 6.913851 5.690341 6.902015 5.832506 4.887859 6.087566 8.208002 6.271990 9.361175 6.362378 10.679973 5.973295 6.537270 4.889888 7.021282 5.078327 7.139804 6.270533 3.385050 3.872034 2.143735 3.395572 1.083973 2.153920 7.083345 5.360326 3.877138 4.995874 5.528224 5.326337 6.690098 6.826397 8.363530 7.399279 4.193858 7.915098 8.105257 6.684546 4.954760 2.481344 4.294749 0.000000 9.099216 11.297944 10.653396 10.407880 6.842058 7.777154 5.246492 8.848514 5.384220 6.694414 6.117689 4.181391 5.667457 7.967668 6.926209 8.944233 7.737893 10.269610 7.333402 8.264013 6.071031 8.451317 6.133713 8.482128 7.427182 3.865502 3.400284 3.402124 2.153683 2.153917 1.083571 6.758715 5.835823 3.239433 4.436081 4.330152 4.994373 5.870316 6.643477 8.275991 8.636060 5.236040 9.422546 9.475029 7.715794 4.308671 4.302725 2.484046 2.483075 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2807,1.2416,1.0809;6.2067,-1.3383,-.3083;6.0008,.2792,-1.7424;4.596,-1.3798,-1.7684;-.7835,-1.5572,1.5182;.6446,-1.731,-.2264;-3.9838,.7716,-1.6145;-2.736,-3.8047,3.0292;.8843,1.3743,.4104;2.1551,.7175,.9196;.7894,.1343,1.3043;.4791,2.6827,1.0637;.5162,1.2929,-1.0591;3.0813,.0153,.0203;.2734,-1.137,.7558;4.4052,.1698,.0062;-1.5287,-2.6717,.9987;5.3027,-.5694,-.9542;-2.5369,-2.2485,-.0685;-2.1949,-3.2914,2.1514;-2.7969,-.8994,-.2929;-3.1864,-3.2308,-.8142;-3.7164,-.5357,-1.2764;-4.1065,-2.8519,-1.7894;-4.3773,-1.5082,-2.0251;-3.7058,1.8139,-.7478;-3.0506,2.9198,-1.2828;-4.1336,1.8085,.5798;-2.8174,4.0333,-.478;-3.8834,2.9224,1.378;-3.2268,4.0369,.8547;2.6346,1.24,1.7387;.4713,.3175,2.3227;-.6033,2.8222,1.0002;.7697,2.7205,2.1165;.9575,3.5222,.5502;-.5526,1.4863,-1.1824;1.0622,2.062,-1.6127;.7386,.3263,-1.5066;2.6655,-.686,-.6907;-.8336,-3.3973,.5654;-2.2906,-.1406,.2851;-2.9811,-4.2801,-.6347;-4.6156,-3.6098,-2.373;-5.0837,-1.1955,-2.7838;-2.7426,2.8946,-2.3208;-4.6536,.945,.9756;-2.3097,4.8959,-.894;-4.2135,2.921,2.4105;-3.0403,4.9018,1.4801; 0.1882503 0.0757406 0.0642167 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 818 811 811 811 818 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47519728294 -1928.47519728293 0.000000000002 -1928.47519728 2 1.921750214232e+03 -1.093670155814e+04 3.881816819220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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 4.6307 267.74 0.0218 0.000 113 119 0.14588 116 117 0.36208 116 118 0.56841 -1928.30502158 2 Singlet-A 4.8253 256.95 0.0175 0.000 116 117 0.58136 116 118 -0.35685 116 119 0.11197 116 121 0.10508 3 Singlet-A 4.9631 249.81 0.0900 0.000 112 119 -0.11545 113 118 -0.10336 116 117 -0.10462 116 119 0.48004 116 120 0.43405 4 Singlet-A 5.0136 247.29 0.0982 0.000 112 119 -0.14788 116 119 -0.46326 116 120 0.46326 5 Singlet-A 5.3161 233.22 0.0012 0.000 116 117 -0.10179 116 121 0.67510 6 Singlet-A 5.4456 227.68 0.0130 0.000 112 119 0.17358 114 117 0.31001 114 118 0.46961 114 120 -0.12269 116 120 0.19901 116 122 0.15609 7 Singlet-A 5.4505 227.47 0.1582 0.000 115 117 0.61477 115 121 0.28690 8 Singlet-A 5.5022 225.34 0.0041 0.000 112 118 0.13575 112 119 -0.18326 113 118 -0.12375 113 119 0.11295 114 119 0.15019 116 122 0.58897 9 Singlet-A 5.5990 221.44 0.0145 0.000 111 117 0.14623 111 121 0.10269 112 120 0.12182 113 117 0.32565 113 119 0.24045 114 117 -0.32259 114 120 -0.30348 116 118 -0.10345 10 Singlet-A 5.6649 218.86 0.0412 0.000 110 117 0.10471 111 117 0.19452 111 121 0.13999 112 117 -0.11109 113 117 0.10192 113 119 -0.20444 114 117 -0.23977 114 118 0.19603 114 119 0.13428 114 120 0.24001 115 118 0.32448 PT95874.200S 2023-05-23T00:11:01.000 -101.57687 -24.72563 -24.71930 -24.71926 -19.20529 -19.18688 -19.14630 -14.33457 -10.44559 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23381 -10.22968 -10.22492 -10.22435 -10.22185 -10.21994 -10.20191 -10.20179 -10.20125 -10.20096 -10.19987 -10.19813 -10.19743 -10.19597 -10.19575 -10.18691 -10.18283 -9.49130 -7.25609 -7.24599 -7.24574 -1.32911 -1.24255 -1.23737 -1.14696 -1.10647 -1.06238 -0.93321 -0.92428 -0.90340 -0.89501 -0.88059 -0.82983 -0.80337 -0.78965 -0.77774 -0.77263 -0.76504 -0.75189 -0.73676 -0.71933 -0.69109 -0.66567 -0.64982 -0.64301 -0.63287 -0.61411 -0.61056 -0.60650 -0.59667 -0.58061 -0.57355 -0.56732 -0.55387 -0.53905 -0.53740 -0.51524 -0.50731 -0.50330 -0.50095 -0.49592 -0.49413 -0.48466 -0.48081 -0.47688 -0.47001 -0.46721 -0.45972 -0.45193 -0.45044 -0.44727 -0.44180 -0.43804 -0.43459 -0.43030 -0.42623 -0.42372 -0.41596 -0.41422 -0.40855 -0.40188 -0.40028 -0.39317 -0.39217 -0.38944 -0.38660 -0.38041 -0.37424 -0.37115 -0.36649 -0.35964 -0.35368 -0.34469 -0.34129 -0.33914 -0.32078 -0.31263 -0.28632 -0.28105 -0.27820 -0.27347 -0.24744 -0.05302 -0.04996 -0.04249 -0.03680 -0.03279 -0.02344 -0.01704 -0.01010 -0.00720 -0.00166 0.00314 0.00503 0.01232 0.01340 0.01623 0.02047 0.02451 0.02812 0.03066 0.03491 0.03543 0.04126 0.04463 0.04527 0.05249 0.05437 0.05996 0.06405 0.06551 0.06684 0.06821 0.07244 0.07481 0.07938 0.08490 0.08616 0.08981 0.09092 0.09270 0.09412 0.09757 0.09936 0.10353 0.10570 0.10924 0.11150 0.11321 0.11402 0.11543 0.11774 0.12142 0.12333 0.12485 0.13146 0.13280 0.13489 0.13636 0.13743 0.14067 0.14128 0.14483 0.14636 0.14780 0.14893 0.15274 0.15445 0.15756 0.15833 0.16281 0.16348 0.16448 0.16735 0.17010 0.17121 0.17465 0.17987 0.18089 0.18217 0.18458 0.18627 0.18771 0.18921 0.19231 0.19354 0.19456 0.19866 0.19962 0.20265 0.20429 0.20641 0.20674 0.20914 0.21370 0.21559 0.21681 0.21890 0.21953 0.22235 0.22370 0.22711 0.22953 0.23065 0.23349 0.23592 0.23846 0.24056 0.24266 0.24714 0.24781 0.24959 0.25355 0.25564 0.25651 0.26077 0.26291 0.26678 0.26844 0.27004 0.27265 0.27339 0.27536 0.27596 0.28106 0.28182 0.28575 0.28854 0.29091 0.29212 0.29559 0.30027 0.30274 0.30633 0.30767 0.30916 0.31058 0.31413 0.31665 0.31937 0.32666 0.32984 0.33378 0.33437 0.33834 0.34135 0.34514 0.34608 0.34868 0.35136 0.35602 0.35902 0.36052 0.36309 0.36519 0.36689 0.37205 0.37583 0.37870 0.38193 0.38670 0.38968 0.39578 0.39619 0.39923 0.40654 0.40706 0.41162 0.41893 0.42272 0.42893 0.43647 0.43755 0.44808 0.45258 0.45780 0.46340 0.46643 0.46833 0.47729 0.48106 0.48837 0.49097 0.49467 0.50851 0.51334 0.51660 0.52302 0.52641 0.53164 0.53278 0.54214 0.54322 0.55163 0.56015 0.56066 0.56585 0.56873 0.57105 0.57644 0.57820 0.58145 0.58461 0.59069 0.59172 0.59701 0.60338 0.61012 0.61600 0.62636 0.62809 0.63016 0.63481 0.63778 0.64028 0.64513 0.64726 0.65339 0.65543 0.65733 0.66263 0.66610 0.67105 0.67312 0.67533 0.67779 0.68405 0.68496 0.68770 0.69190 0.69427 0.69641 0.70269 0.70577 0.70790 0.71441 0.71639 0.71859 0.72344 0.72658 0.73421 0.73893 0.73966 0.74523 0.75008 0.75378 0.75619 0.76255 0.76661 0.77336 0.77636 0.77894 0.78453 0.78868 0.79040 0.79557 0.80067 0.80850 0.81561 0.81812 0.82449 0.82768 0.83491 0.84104 0.84479 0.85093 0.86382 0.86992 0.87207 0.88269 0.88424 0.88955 0.89583 0.89916 0.90827 0.90985 0.91419 0.91628 0.92264 0.93691 0.94030 0.94270 0.95218 0.95695 0.95785 0.96998 0.97424 0.97675 0.98816 0.99510 0.99798 1.00258 1.01059 1.01594 1.02592 1.02782 1.03460 1.03870 1.04630 1.05396 1.05591 1.06105 1.06688 1.07184 1.07985 1.08697 1.09482 1.10351 1.10841 1.11618 1.11977 1.12968 1.13771 1.14335 1.14828 1.15522 1.16240 1.17614 1.18579 1.20123 1.21764 1.22594 1.24141 1.25947 1.27061 1.27962 1.28793 1.29572 1.29865 1.31195 1.32304 1.32697 1.33628 1.34471 1.35032 1.35890 1.37211 1.38725 1.39183 1.39654 1.40799 1.41026 1.41278 1.41896 1.42751 1.43114 1.43798 1.44458 1.45245 1.46542 1.46956 1.47631 1.47980 1.48612 1.48993 1.49351 1.50085 1.50224 1.50863 1.51027 1.51399 1.52258 1.53207 1.53420 1.54156 1.54410 1.54954 1.55428 1.55735 1.56148 1.56515 1.57161 1.57959 1.58340 1.58672 1.59444 1.60436 1.60483 1.60958 1.63066 1.63908 1.64680 1.65027 1.65862 1.66079 1.66216 1.67743 1.68229 1.69070 1.69383 1.69853 1.70318 1.70590 1.71261 1.72013 1.72820 1.74163 1.74583 1.75090 1.75645 1.75925 1.77224 1.77300 1.77672 1.78761 1.79056 1.80022 1.81494 1.82094 1.82273 1.82630 1.83520 1.84361 1.85525 1.86416 1.87835 1.88445 1.88990 1.90206 1.90322 1.90958 1.91459 1.91979 1.92682 1.92780 1.93179 1.93895 1.94237 1.94542 1.95263 1.96354 1.97017 1.97732 1.98240 1.99308 1.99799 2.00281 2.00678 2.01228 2.01899 2.03647 2.03938 2.05065 2.05841 2.06824 2.07258 2.07473 2.08578 2.08945 2.09139 2.09617 2.10176 2.10752 2.12062 2.13225 2.14745 2.17533 2.17962 2.18673 2.19171 2.20950 2.22700 2.22862 2.25529 2.26115 2.26674 2.28907 2.31462 2.32334 2.33123 2.33975 2.35525 2.36640 2.38878 2.39585 2.39986 2.40950 2.42100 2.42631 2.43505 2.43957 2.45930 2.47029 2.47819 2.49006 2.50004 2.50884 2.51734 2.53287 2.55030 2.57812 2.58678 2.59492 2.60586 2.61138 2.61765 2.63416 2.63804 2.64648 2.66389 2.66448 2.68097 2.68396 2.69823 2.70288 2.70631 2.71743 2.72173 2.72698 2.73418 2.74144 2.74601 2.74854 2.75379 2.76293 2.76908 2.77186 2.77545 2.78097 2.79680 2.80137 2.81628 2.82397 2.83353 2.84022 2.84189 2.84740 2.85003 2.85757 2.86427 2.86776 2.87887 2.88658 2.88811 2.89739 2.90254 2.90923 2.91600 2.92313 2.93221 2.94385 2.95773 2.96135 2.97184 2.98486 2.99379 2.99615 3.02665 3.03156 3.04627 3.06009 3.06168 3.07305 3.07678 3.08450 3.10977 3.11282 3.12059 3.12601 3.14349 3.16644 3.16800 3.18868 3.20290 3.21250 3.22423 3.25694 3.26451 3.27537 3.32166 3.33860 3.34706 3.36652 3.36996 3.38709 3.41667 3.42036 3.45009 3.50045 3.52512 3.53061 3.53830 3.55465 3.60115 3.60841 3.61018 3.63507 3.66432 3.67477 3.70307 3.70359 3.72199 3.73878 3.74327 3.75793 3.76282 3.77475 3.78187 3.79489 3.81238 3.82572 3.85337 3.88247 3.90707 3.92228 3.92749 3.97001 3.97311 4.00878 4.01973 4.02170 4.02631 4.05931 4.09266 4.10571 4.12182 4.13238 4.13779 4.16002 4.16341 4.16819 4.18137 4.19520 4.25667 4.29674 4.30647 4.52920 4.53522 4.62884 4.68980 4.82174 4.84392 4.91070 4.92685 5.11224 5.12135 5.14154 5.28360 5.41451 5.42652 5.65529 5.88956 5.89204 6.29988 6.33919 6.35905 6.37075 6.38559 6.40883 6.46021 6.72327 6.75734 9.79808 23.46929 23.59438 23.60971 23.62462 23.74786 23.77775 23.85292 23.87395 23.93234 23.93529 23.95091 23.95303 23.96838 23.98786 23.99574 24.05612 24.05920 24.07616 24.08531 24.17162 24.17593 24.19399 24.35077 25.86216 26.16096 26.61236 35.88058 49.91835 49.97006 50.01913 66.73716 66.75782 66.81175 215.79619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.405215 -0.070168 -0.073902 -0.147662 0.185980 -0.145241 0.041783 -0.236001 0.165762 -0.306053 -0.076538 -0.414907 -0.746688 0.037004 -0.881032 -0.278922 1.038895 0.403736 0.451119 -0.600874 1.030530 -0.379033 -1.132733 -0.097610 -0.592786 -0.320889 0.099315 -0.125223 -0.055034 -0.065545 -0.160701 0.175096 0.188131 0.199735 0.139152 0.154523 0.191174 0.156413 0.164207 0.196177 0.224964 0.172149 0.124842 0.137407 0.136493 0.141181 0.149985 0.131153 0.134265 0.131157 -0.00000 -2.9536 4.1001 -0.7543 5.1092 -214.3326 -182.1634 -194.0792 -0.6350 14.5047 15.8690 -17.4742 14.6950 2.7793 -0.6350 14.5047 15.8690 -9.0370 35.3466 -57.8403 46.9554 6.5359 -13.3961 55.7175 55.2931 -59.2756 -66.0100 -14783.4817 -5186.9188 -2149.5312 98.6542 162.8574 -149.1915 286.4574 69.9164 223.6462 -3312.7047 -2667.8885 -1369.4702 290.4161 174.1386 -154.5298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 VALENTIN 2023-05-23T00:00:00.000 0 Electronic spectrum Lambdacyhalothrin/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4751973 RMSD=6.576e-10 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4283840265 2.6575688974 1.7760201828 0 -2.7657752221 5.2284892582 2.0387894528 0 -3.5714986254 5.0322688068 0.0319116288 0 -1.4380557904 4.7905690606 0.3733648085 0 1.3644152467 -0.6951133312 1.7243996118 0 0.9652291701 1.2960062467 0.7298286106 0 2.2229676183 -2.5766430497 -2.8801007461 0 3.9705989484 -1.8241828059 3.4793545663 0 -1.6653168023 -0.2937573938 -0.0816793093 0 -2.0596873856 0.6920552842 1.0038359121 0 -0.8490506533 -0.2267293944 1.2124019867 0 -2.5380389355 -1.5250478876 -0.2401452661 0 -1.0762973985 0.2020221459 -1.3888962024 0 -1.9193079612 2.1438193637 0.8238374235 0 0.5456490933 0.2604556393 1.1845804695 0 -2.8546723612 3.0485968259 1.1120823891 0 2.7766112823 -0.4635040929 1.5853830799 0 -2.6560410524 4.5268200262 0.8893386416 0 3.2985943283 -0.8715250177 0.2086116816 0 3.4246672739 -1.2328526516 2.6552302954 0 2.4835914326 -1.5809088682 -0.669172464 0 4.59729989 -0.5194918807 -0.1550195216 0 2.9785898619 -1.9375884657 -1.9232996626 0 5.0794823787 -0.8878465893 -1.4092346471 0 4.2776179141 -1.5970740742 -2.2971539396 0 1.0846271901 -3.2887462803 -2.5456913657 0 -0.0507286027 -3.0603219565 -3.3186285916 0 1.0838839882 -4.2569312045 -1.5416205815 0 -1.2025888031 -3.8078413429 -3.0815211808 0 -0.0775374764 -4.9889307829 -1.3053897359 0 -1.2225204277 -4.7692585006 -2.0720849775 0 -2.9195960969 0.3938613507 1.5916121979 0 -0.9977369927 -1.0495120174 1.9000377322 0 -1.959371528 -2.3518303525 -0.6605223699 0 -2.9611590677 -1.8509666379 0.7131859284 0 -3.3661848769 -1.3123453313 -0.9230089898 0 -0.5347137791 -0.6102791186 -1.8805125163 0 -1.8849289949 0.5170208839 -2.0545811999 0 -0.3910008956 1.0379512098 -1.2637509599 0 -0.9854663493 2.5185919213 0.4267598414 0 2.9832532256 0.5991741529 1.7449374833 0 1.4770714558 -1.8504512396 -0.3853335069 0 5.2283163873 0.0321114542 0.5327170756 0 6.0881662077 -0.6179743614 -1.6989615014 0 4.6332664468 -1.8851083566 -3.2784159583 0 -0.0114356254 -2.3089746389 -4.0977085322 0 1.9799997049 -4.4306794069 -0.9589597411 0 -2.0862968149 -3.6327672334 -3.6843301061 0 -0.0818066912 -5.7413144345 -0.525070946 0 -2.1207086699 -5.3461374233 -1.8860912375 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4284,2.6576,1.776;-2.7658,5.2285,2.0388;-3.5715,5.0323,.0319;-1.4381,4.7906,.3734;1.3644,-.6951,1.7244;.9652,1.296,.7298;2.223,-2.5766,-2.8801;3.9706,-1.8242,3.4794;-1.6653,-.2938,-.0817;-2.0597,.6921,1.0038;-.8491,-.2267,1.2124;-2.538,-1.525,-.2401;-1.0763,.202,-1.3889;-1.9193,2.1438,.8238;.5456,.2605,1.1846;-2.8547,3.0486,1.1121;2.7766,-.4635,1.5854;-2.656,4.5268,.8893;3.2986,-.8715,.2086;3.4247,-1.2329,2.6552;2.4836,-1.5809,-.6692;4.5973,-.5195,-.155;2.9786,-1.9376,-1.9233;5.0795,-.8878,-1.4092;4.2776,-1.5971,-2.2972;1.0846,-3.2887,-2.5457;-.0507,-3.0603,-3.3186;1.0839,-4.2569,-1.5416;-1.2026,-3.8078,-3.0815;-.0775,-4.9889,-1.3054;-1.2225,-4.7693,-2.0721;-2.9196,.3939,1.5916;-.9977,-1.0495,1.9;-1.9594,-2.3518,-.6605;-2.9612,-1.851,.7132;-3.3662,-1.3123,-.923;-.5347,-.6103,-1.8805;-1.8849,.517,-2.0546;-.391,1.038,-1.2638;-.9855,2.5186,.4268;2.9833,.5992,1.7449;1.4771,-1.8505,-.3853;5.2283,.0321,.5327;6.0882,-.618,-1.699;4.6333,-1.8851,-3.2784;-.0114,-2.309,-4.0977;1.98,-4.4307,-.959;-2.0863,-3.6328,-3.6843;-.0818,-5.7413,-.5251;-2.1207,-5.3461,-1.8861; oldchk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/gas/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Lambdacyhalothrin/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3204.7197792036 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0604517975 0.000000 3.072938 0.000000 3.068447 2.171463 0.000000 3.931818 2.174454 2.174072 0.000000 6.693255 7.228166 7.747946 6.306493 0.000000 5.660339 5.576576 5.918500 4.256150 2.261212 0.000000 9.660068 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7.967668 6.926209 8.944233 7.737893 10.269610 7.333402 8.264013 6.071031 8.451317 6.133713 8.482128 7.427182 3.865502 3.400284 3.402124 2.153683 2.153917 1.083571 6.758715 5.835823 3.239433 4.436081 4.330152 4.994373 5.870316 6.643477 8.275991 8.636060 5.236040 9.422546 9.475029 7.715794 4.308671 4.302725 2.484046 2.483075 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2807,1.2416,1.0809;6.2067,-1.3383,-.3083;6.0008,.2792,-1.7424;4.596,-1.3798,-1.7684;-.7835,-1.5572,1.5182;.6446,-1.731,-.2264;-3.9838,.7716,-1.6145;-2.736,-3.8047,3.0292;.8843,1.3743,.4104;2.1551,.7175,.9196;.7894,.1343,1.3043;.4791,2.6827,1.0637;.5162,1.2929,-1.0591;3.0813,.0153,.0203;.2734,-1.137,.7558;4.4052,.1698,.0062;-1.5287,-2.6717,.9987;5.3027,-.5694,-.9542;-2.5369,-2.2485,-.0685;-2.1949,-3.2914,2.1514;-2.7969,-.8994,-.2929;-3.1864,-3.2308,-.8142;-3.7164,-.5357,-1.2764;-4.1065,-2.8519,-1.7894;-4.3773,-1.5082,-2.0251;-3.7058,1.8139,-.7478;-3.0506,2.9198,-1.2828;-4.1336,1.8085,.5798;-2.8174,4.0333,-.478;-3.8834,2.9224,1.378;-3.2268,4.0369,.8547;2.6346,1.24,1.7387;.4713,.3175,2.3227;-.6033,2.8222,1.0002;.7697,2.7205,2.1165;.9575,3.5222,.5502;-.5526,1.4863,-1.1824;1.0622,2.062,-1.6127;.7386,.3263,-1.5066;2.6655,-.686,-.6907;-.8336,-3.3973,.5654;-2.2906,-.1406,.2851;-2.9811,-4.2801,-.6347;-4.6156,-3.6098,-2.373;-5.0837,-1.1955,-2.7838;-2.7426,2.8946,-2.3208;-4.6536,.945,.9756;-2.3097,4.8959,-.894;-4.2135,2.921,2.4105;-3.0403,4.9018,1.4801; 0.1882503 0.0757406 0.0642167 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1388 RedAO= T EigKep= 1.38D-06 NBF= 1388 NBsUse= 1381 1.00D-06 EigRej= 9.35D-07 NBFU= 1381 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1503 1490 1490 1493 1503 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.48046587882 -1928.53075139848 -0.050285519656 -1928.58094413747 -0.050192738994 -1928.58187373677 -0.000929599294 -1928.58199318984 -0.000119453075 -1928.58200483756 -0.000011647715 -1928.58200800105 -0.000003163495 -1928.58200824385 -0.000000242799 -1928.58200828264 -0.000000038785 -1928.58200828430 -0.000000001660 -1928.58200828457 -0.000000000276 -1928.58200828486 -0.000000000282 -1928.58200828 12 1.921254304788e+03 -1.093693003448e+04 3.882434394000e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4241725993 LenY= 4239246943 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. PT80226.600S 2023-05-23T01:06:48.000 -101.57404 -24.72316 -24.71738 -24.71737 -19.20408 -19.18657 -19.14366 -14.33205 -10.44023 -10.33454 -10.30223 -10.26217 -10.26184 -10.25832 -10.23183 -10.22765 -10.22246 -10.22179 -10.21989 -10.21685 -10.20012 -10.19993 -10.19945 -10.19893 -10.19787 -10.19619 -10.19540 -10.19404 -10.19386 -10.18494 -10.18074 -9.48851 -7.25255 -7.24364 -7.24333 -1.32287 -1.23761 -1.23284 -1.14230 -1.10333 -1.05774 -0.92905 -0.92108 -0.89931 -0.89248 -0.87824 -0.82698 -0.80007 -0.78723 -0.77574 -0.77050 -0.76283 -0.74944 -0.73381 -0.71780 -0.68836 -0.66323 -0.64690 -0.64049 -0.63071 -0.61196 -0.60704 -0.60303 -0.59403 -0.57845 -0.57105 -0.56470 -0.55172 -0.53727 -0.53508 -0.51342 -0.50538 -0.50142 -0.49882 -0.49400 -0.49226 -0.48253 -0.47876 -0.47512 -0.46846 -0.46513 -0.45789 -0.45025 -0.44877 -0.44570 -0.43989 -0.43625 -0.43256 -0.42926 -0.42538 -0.42268 -0.41410 -0.41303 -0.40732 -0.39999 -0.39856 -0.39183 -0.39091 -0.38816 -0.38521 -0.37899 -0.37266 -0.36986 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1.06108 1.07505 1.07629 1.07866 1.08523 1.08596 1.08767 1.09535 1.10372 1.10548 1.11293 1.11656 1.12192 1.12319 1.12685 1.13351 1.13760 1.13975 1.14636 1.14671 1.15184 1.15432 1.15921 1.16143 1.16514 1.16668 1.16901 1.17316 1.17456 1.18319 1.18620 1.18621 1.18928 1.19099 1.19408 1.19787 1.20362 1.21155 1.21235 1.21638 1.21862 1.22093 1.22741 1.23169 1.23186 1.23582 1.24415 1.24775 1.24879 1.25089 1.25326 1.25697 1.25977 1.26112 1.26829 1.27201 1.27511 1.27793 1.28118 1.28240 1.28742 1.29136 1.29204 1.29542 1.30168 1.30671 1.30803 1.31262 1.31489 1.31612 1.31823 1.32151 1.32372 1.32595 1.33453 1.33650 1.33821 1.34083 1.34332 1.34583 1.34847 1.35031 1.35639 1.36046 1.36497 1.36789 1.37103 1.37157 1.37682 1.38208 1.38547 1.39024 1.39067 1.39181 1.39346 1.39608 1.39790 1.40446 1.40891 1.40918 1.40996 1.41470 1.41821 1.42120 1.42293 1.42480 1.43186 1.43654 1.43905 1.44312 1.44708 1.45017 1.45600 1.45824 1.46486 1.46874 1.47235 1.47604 1.47832 1.48234 1.48489 1.48762 1.49493 1.49822 1.50189 1.50761 1.51109 1.51667 1.51932 1.52339 1.52670 1.53433 1.54085 1.54462 1.54733 1.55292 1.55760 1.55785 1.56301 1.56872 1.57164 1.57388 1.58122 1.58325 1.58957 1.59718 1.60245 1.61297 1.61477 1.62066 1.62527 1.62753 1.62821 1.64286 1.64596 1.65119 1.65523 1.65871 1.66614 1.66825 1.67619 1.68595 1.69055 1.69261 1.69762 1.69875 1.70464 1.70905 1.71717 1.72387 1.72906 1.73418 1.73483 1.73985 1.74872 1.75119 1.75746 1.76932 1.77611 1.78357 1.78943 1.79168 1.80039 1.80497 1.81220 1.81605 1.82521 1.83150 1.84209 1.84585 1.84753 1.85364 1.87024 1.87343 1.87828 1.88330 1.88782 1.89394 1.90517 1.91215 1.91442 1.91705 1.92483 1.93471 1.93781 1.94272 1.95601 1.95936 1.96096 1.96929 1.97564 1.98459 1.99097 2.00203 2.00819 2.01587 2.02098 2.02632 2.02763 2.03333 2.04035 2.04347 2.05236 2.05544 2.05864 2.06593 2.07313 2.07901 2.08430 2.09165 2.10520 2.11429 2.11936 2.12544 2.13299 2.13776 2.15100 2.15557 2.15814 2.16075 2.16827 2.18173 2.19680 2.20365 2.20831 2.21613 2.22133 2.23227 2.23353 2.23443 2.25079 2.25498 2.25890 2.28488 2.28822 2.29205 2.30031 2.30135 2.31080 2.32145 2.33588 2.34240 2.36081 2.36817 2.37373 2.38267 2.38756 2.39195 2.40022 2.40238 2.40915 2.41543 2.41884 2.42893 2.43272 2.43459 2.44179 2.45434 2.45980 2.46707 2.46862 2.48303 2.49087 2.49758 2.51354 2.51861 2.52969 2.53070 2.54236 2.55208 2.56795 2.59530 2.60143 2.61105 2.61558 2.64290 2.64602 2.65223 2.65751 2.66403 2.67743 2.69393 2.70276 2.70960 2.72049 2.73553 2.74690 2.75523 2.76236 2.77347 2.78372 2.78540 2.79760 2.79955 2.80442 2.80906 2.81329 2.81650 2.82545 2.82878 2.83401 2.83522 2.84291 2.84909 2.85378 2.86053 2.86390 2.87156 2.87249 2.87795 2.88384 2.88904 2.89933 2.90373 2.90962 2.91378 2.91643 2.92242 2.92764 2.93400 2.93738 2.94091 2.94282 2.94623 2.95593 2.95907 2.96727 2.98033 2.98425 2.99062 2.99586 3.00285 3.00927 3.01707 3.02463 3.02825 3.03503 3.03749 3.04031 3.05548 3.05740 3.06279 3.06553 3.07191 3.07661 3.07790 3.08963 3.09510 3.10096 3.10435 3.11419 3.12384 3.12633 3.13069 3.14046 3.14474 3.14840 3.15733 3.16578 3.17003 3.18113 3.18425 3.19142 3.19614 3.20667 3.21271 3.21670 3.22386 3.22884 3.23280 3.23874 3.24477 3.24800 3.25282 3.25581 3.26194 3.26665 3.26920 3.27767 3.28139 3.28440 3.28667 3.29275 3.30152 3.30685 3.30999 3.32360 3.32748 3.33452 3.33838 3.34147 3.35268 3.35971 3.36136 3.37100 3.37464 3.38045 3.38749 3.39543 3.39836 3.40195 3.40682 3.41175 3.41780 3.42699 3.43293 3.43798 3.44210 3.45029 3.46140 3.48064 3.48285 3.48907 3.49057 3.49721 3.50298 3.51638 3.52434 3.52530 3.53010 3.53453 3.54377 3.55035 3.55463 3.56205 3.56644 3.57696 3.58305 3.59117 3.59365 3.60137 3.60834 3.61435 3.61645 3.62762 3.63824 3.64689 3.65589 3.65703 3.66062 3.66972 3.67159 3.67260 3.67944 3.68869 3.69349 3.69573 3.70585 3.71200 3.71375 3.71917 3.73099 3.74129 3.74982 3.75506 3.76869 3.77118 3.78291 3.78573 3.78803 3.79710 3.80893 3.80956 3.82277 3.82636 3.82865 3.85678 3.86754 3.88158 3.88608 3.90165 3.90487 3.92088 3.93249 3.95905 3.96521 3.97657 3.98303 3.98609 3.99878 4.01126 4.01499 4.04273 4.04469 4.07729 4.09286 4.10773 4.11884 4.12683 4.14224 4.15043 4.17114 4.17885 4.18194 4.18408 4.18708 4.20201 4.21118 4.21491 4.22095 4.22683 4.23572 4.24648 4.26351 4.27639 4.28158 4.29432 4.29661 4.30159 4.31279 4.31517 4.31917 4.32826 4.33130 4.34137 4.34229 4.34287 4.34700 4.35545 4.37057 4.37491 4.38362 4.38568 4.39919 4.40805 4.41718 4.42031 4.42437 4.43115 4.43178 4.43718 4.45041 4.45565 4.45745 4.46987 4.47638 4.48331 4.49168 4.50259 4.51568 4.52103 4.52719 4.53586 4.54489 4.54799 4.55250 4.55810 4.56148 4.57266 4.57763 4.58517 4.58802 4.59497 4.60861 4.61222 4.61554 4.62978 4.63620 4.63832 4.64649 4.66522 4.67645 4.68127 4.68774 4.69643 4.70275 4.71308 4.71947 4.72705 4.73444 4.74262 4.74414 4.74586 4.75810 4.77059 4.77117 4.77792 4.78688 4.79406 4.79886 4.81842 4.82727 4.84126 4.84990 4.85952 4.87465 4.90827 4.91280 4.92103 4.92389 4.95573 4.97675 4.99430 5.00062 5.01244 5.02080 5.06497 5.09677 5.10897 5.14782 5.15811 5.16668 5.16942 5.18969 5.20057 5.21531 5.22130 5.23947 5.24137 5.26618 5.28972 5.29242 5.32988 5.33275 5.34787 5.36825 5.37529 5.42585 5.44980 5.47842 5.49335 5.50974 5.51974 5.53431 5.54562 5.56907 5.61382 5.62207 5.62587 5.63143 5.68339 5.69972 5.71930 5.73223 5.76051 5.77259 5.78545 5.78894 5.80154 5.81089 5.81363 5.84548 5.86783 5.87463 5.91018 5.91634 5.92015 5.93233 5.93447 5.94180 5.96154 5.97017 5.99244 5.99845 5.99980 6.00513 6.09957 6.13626 6.18694 6.20885 6.27962 6.36613 6.37792 6.45307 6.46444 6.49976 6.50721 6.51813 6.51877 6.53393 6.58384 6.59457 6.60035 6.60199 6.60763 6.61113 6.62684 6.63095 6.64398 6.66552 6.67248 6.71440 6.72376 6.73253 6.76410 6.77823 6.81335 6.83798 6.84281 6.87852 6.88966 6.92487 6.93024 7.02424 7.03882 7.04661 7.07540 7.08822 7.09526 7.09887 7.12958 7.13591 7.13793 7.15535 7.17138 7.17884 7.18214 7.19898 7.21668 7.22445 7.24362 7.24669 7.24975 7.26820 7.27606 7.28381 7.28976 7.29453 7.30376 7.30823 7.31468 7.31916 7.32619 7.33258 7.34270 7.35831 7.36133 7.37265 7.39162 7.40000 7.41288 7.42327 7.43031 7.43770 7.44489 7.45009 7.45759 7.46085 7.48088 7.48304 7.49783 7.50533 7.52224 7.52889 7.55863 7.57080 7.58491 7.58936 7.60464 7.61969 7.63764 7.65140 7.65205 7.66506 7.66735 7.67417 7.68422 7.69086 7.69528 7.70477 7.74155 7.76071 7.80657 7.84460 7.86108 7.87404 7.89304 7.90866 7.92092 7.93292 7.93689 7.94068 7.95201 7.95813 7.96121 7.96561 7.99279 7.99925 8.00861 8.03668 8.04916 8.08609 8.09247 8.10105 8.10875 8.12200 8.14080 8.18361 8.21808 8.23063 8.25698 8.25829 8.26529 8.28184 8.30516 8.30689 8.34440 8.36920 8.40098 8.44447 8.44685 8.47801 8.54465 8.57389 8.57605 8.62678 8.68898 8.71338 8.72660 8.86884 8.91282 9.02315 9.08555 9.12976 9.36565 9.38562 10.08736 10.20116 10.20625 10.89207 10.90214 11.17710 14.42736 14.43285 14.45989 14.46212 14.48226 14.50402 14.56690 14.60965 14.69062 14.81471 14.95230 15.07862 15.09365 15.10704 15.23099 19.28202 19.28428 19.31199 19.33732 19.34342 19.35023 19.36229 19.36504 19.39950 19.43692 19.45296 19.45827 19.62508 19.84865 19.85878 23.96346 24.08117 24.20004 24.33003 24.44114 24.44646 24.55921 24.59917 24.64919 24.72878 24.94922 24.95630 24.96775 24.98252 25.15903 25.24620 25.36498 25.37920 25.39057 25.40488 25.73101 25.78623 25.79791 26.06159 26.78880 28.27013 37.01604 50.24715 50.28802 50.51167 66.96965 67.02147 67.03647 216.10483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.417650 -0.445654 -0.448096 -0.511851 -0.498059 -0.680327 -0.842308 -1.113073 0.571619 -0.053698 -0.118473 -0.564952 -0.727623 -0.258762 0.297477 0.078288 1.094495 1.470511 0.403179 0.726117 -0.662479 -0.391447 0.250791 -0.111952 -0.174235 0.742472 -0.229562 -0.229769 -0.030833 -0.112708 -0.373325 0.160512 0.144820 0.331343 0.150437 0.153806 0.311135 0.143626 0.172892 0.202837 0.190879 0.273411 0.143159 0.137259 0.142225 0.154678 0.149618 0.128237 0.135887 0.135128 -0.00000 -2.8301 4.0747 -0.8554 5.0343 -212.2195 -182.2378 -193.3667 -1.2660 14.3791 15.5793 -16.2781 13.7035 2.5746 -1.2660 14.3791 15.5793 1.1062 35.0510 -58.6347 49.5107 7.2040 -16.0936 57.1020 54.4956 -59.8068 -65.2040 -14647.6791 -5195.3373 -2144.6780 79.8044 154.6440 -156.3965 284.0655 66.6890 220.7911 -3300.3795 -2656.9700 -1369.4288 279.3287 171.6813 -156.4398 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 VALENTIN 2023-05-23T00:00:00.000 0 Single Point Lambdacyhalothrin/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5820083 RMSD=4.021e-09 Dipole=-0.455224,-1.3978483,-1.3273083 Quadrupole=6.6541191,-5.5617389,-1.0923801,16.6803612,-7.3199802,2.5064534 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4283840265 2.6575688974 1.7760201828 0 -2.7657752221 5.2284892582 2.0387894528 0 -3.5714986254 5.0322688068 0.0319116288 0 -1.4380557904 4.7905690606 0.3733648085 0 1.3644152467 -0.6951133312 1.7243996118 0 0.9652291701 1.2960062467 0.7298286106 0 2.2229676183 -2.5766430497 -2.8801007461 0 3.9705989484 -1.8241828059 3.4793545663 0 -1.6653168023 -0.2937573938 -0.0816793093 0 -2.0596873856 0.6920552842 1.0038359121 0 -0.8490506533 -0.2267293944 1.2124019867 0 -2.5380389355 -1.5250478876 -0.2401452661 0 -1.0762973985 0.2020221459 -1.3888962024 0 -1.9193079612 2.1438193637 0.8238374235 0 0.5456490933 0.2604556393 1.1845804695 0 -2.8546723612 3.0485968259 1.1120823891 0 2.7766112823 -0.4635040929 1.5853830799 0 -2.6560410524 4.5268200262 0.8893386416 0 3.2985943283 -0.8715250177 0.2086116816 0 3.4246672739 -1.2328526516 2.6552302954 0 2.4835914326 -1.5809088682 -0.669172464 0 4.59729989 -0.5194918807 -0.1550195216 0 2.9785898619 -1.9375884657 -1.9232996626 0 5.0794823787 -0.8878465893 -1.4092346471 0 4.2776179141 -1.5970740742 -2.2971539396 0 1.0846271901 -3.2887462803 -2.5456913657 0 -0.0507286027 -3.0603219565 -3.3186285916 0 1.0838839882 -4.2569312045 -1.5416205815 0 -1.2025888031 -3.8078413429 -3.0815211808 0 -0.0775374764 -4.9889307829 -1.3053897359 0 -1.2225204277 -4.7692585006 -2.0720849775 0 -2.9195960969 0.3938613507 1.5916121979 0 -0.9977369927 -1.0495120174 1.9000377322 0 -1.959371528 -2.3518303525 -0.6605223699 0 -2.9611590677 -1.8509666379 0.7131859284 0 -3.3661848769 -1.3123453313 -0.9230089898 0 -0.5347137791 -0.6102791186 -1.8805125163 0 -1.8849289949 0.5170208839 -2.0545811999 0 -0.3910008956 1.0379512098 -1.2637509599 0 -0.9854663493 2.5185919213 0.4267598414 0 2.9832532256 0.5991741529 1.7449374833 0 1.4770714558 -1.8504512396 -0.3853335069 0 5.2283163873 0.0321114542 0.5327170756 0 6.0881662077 -0.6179743614 -1.6989615014 0 4.6332664468 -1.8851083566 -3.2784159583 0 -0.0114356254 -2.3089746389 -4.0977085322 0 1.9799997049 -4.4306794069 -0.9589597411 0 -2.0862968149 -3.6327672334 -3.6843301061 0 -0.0818066912 -5.7413144345 -0.525070946 0 -2.1207086699 -5.3461374233 -1.8860912375