Gaussian 16 GINC-CIBELES2-323 VALENTIN Optimization Lambdacyhalothrin/ CONF22 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:-4.2661,2.529,2.2054;-3.8342,4.9332,.4696;-1.6829,4.8256,.4473;-2.7348,5.117,2.3058;1.3664,-.6909,1.6271;.9564,1.3169,.7247;2.325,-2.5747,-2.9549;3.9051,-1.8366,3.4197;-1.6732,-.2566,-.1032;-2.0496,.68,1.01;-.8395,-.2241,1.1635;-2.5362,-1.4816,-.2814;-1.1257,.2751,-1.4052;-1.9531,2.1355,.8682;.5507,.2667,1.1363;-2.8551,2.9947,1.3279;2.7564,-.475,1.5074;-2.7707,4.4786,1.1356;3.3021,-.9047,.1575;3.3813,-1.2497,2.5829;2.5071,-1.5872,-.7511;4.6211,-.6014,-.1465;3.0431,-1.9593,-1.9793;5.1447,-.9876,-1.3694;4.3647,-1.6662,-2.2886;1.1632,-3.237,-2.6787;.0512,-2.9261,-3.4477;1.0995,-4.2372,-1.7163;-1.1309,-3.6258,-3.2551;-.0914,-4.9203,-1.5255;-1.2096,-4.6198,-2.2912;-2.8872,.3505,1.6131;-.9843,-1.0663,1.8299;-1.9683,-2.2926,-.7399;-2.9341,-1.8438,.6672;-3.3835,-1.2578,-.9316;-.5769,-.511,-1.9264;-1.951,.5821,-2.0494;-.4569,1.1244,-1.298;-1.1024,2.5469,.3443;2.9987,.5813,1.67;1.4801,-1.8288,-.5137;5.2409,-.0715,.5662;6.1734,-.7568,-1.6107;4.7665,-1.9637,-3.2479;.1224,-2.1512,-4.2;1.9729,-4.4874,-1.1276;-1.9949,-3.3866,-3.8607;-.1399,-5.7007,-.7779;-2.1334,-5.1619,-2.1416; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5097680/Gau-9667.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5097680/" 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/ CONF22 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 1.7257 1.3346 1.3333 1.3335 1.3504 1.4117 1.1987 1.3587 1.3655 1.1485 1.5027 1.5168 1.509 1.5093 1.5184 1.4656 1.0834 1.4745 1.0837 1.091 1.0905 1.0913 1.0912 1.091 1.0863 1.3278 1.0804 1.4986 1.5181 1.4654 1.0958 1.3869 1.3871 1.3908 1.0814 1.3853 1.083 1.3886 1.3834 1.0815 1.0818 1.3873 1.3894 1.3871 1.0823 1.3861 1.0826 1.3868 1.0819 1.3881 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 50 117.0964 121.6105 116.7587 120.6889 115.49 120.8964 113.0524 122.0625 114.6078 123.2746 112.2596 114.0053 120.6625 115.0508 123.4558 114.735 113.3313 110.8149 112.0597 110.3571 107.976 107.8301 107.6432 109.9166 109.5122 114.4335 107.5305 107.5058 107.6961 124.3595 118.4831 117.1515 122.7981 109.0716 128.1008 123.838 112.2413 123.9191 112.7074 106.0665 110.6491 110.4669 108.9837 107.8376 107.6919 107.2346 110.884 107.8421 111.7088 111.2814 121.048 118.3458 120.6059 119.2941 120.6963 120.0095 119.4677 120.4601 120.0715 123.472 116.0236 120.4656 120.6764 119.7992 119.5244 119.486 119.5385 120.9733 117.4588 121.8871 120.5662 119.5413 119.5403 120.9118 119.3047 120.3989 120.2939 120.4266 119.4296 120.1432 120.633 119.2885 120.0756 119.5236 120.2562 120.2189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 -1 -2 180.9359 estimate D2E/DX2|estimate D2E/DX2 181.8713 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 -6.7759 171.3963 -84.3369 154.6676 37.9758 -20.409 161.8512 129.2852 -54.1056 -141.6527 2.9229 2.3664 146.942 139.1976 -2.5536 -3.0657 -144.8169 -153.1995 -32.5154 87.4301 -85.0922 35.5918 155.5374 60.1044 -179.2115 -59.266 159.0202 -83.0567 37.9545 87.3625 -154.7143 -33.7032 -55.7388 62.1844 -176.8045 -2.2788 143.5197 -144.8763 0.9222 139.2894 -39.7989 -147.5003 33.4114 -5.4791 175.4326 -123.9243 54.1232 164.6498 -17.3027 18.4293 -163.5232 1.745 -177.7681 -179.1556 1.3313 -59.3561 -179.4885 59.9149 120.207 0.0746 -120.5221 -7.6724 172.5206 110.7782 -69.0287 -130.9171 49.2759 179.7736 -0.1163 -0.4238 179.6863 179.7241 0.0277 -0.0837 -179.7801 -176.8661 0.7774 3.0245 -179.332 0.2468 -179.8031 179.9443 -0.1055 177.1936 -2.2676 -0.619 179.9198 0.1025 179.5558 -179.8478 -0.3945 176.3857 -2.6889 -0.2706 -179.3451 -176.8249 2.6077 -0.3195 179.1131 0.7243 -179.5646 179.7858 -0.5031 0.4648 179.8436 -178.9683 0.4104 -0.5813 179.8454 179.7096 0.1364 -0.0183 179.5551 -179.3922 0.1812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3211.8073075668 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= 1.07D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.33D-07 NBFU= 801 Berny optimization. local minimum Step number 31 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00101 0.00234 0.00350 0.00587 0.00675 0.00785 0.01515 0.01805 0.01894 0.01950 0.02023 0.02100 0.02232 0.02236 0.02242 0.02249 0.02252 0.02255 0.02259 0.02261 0.02264 0.02266 0.02267 0.02274 0.02282 0.02295 0.02305 0.02463 0.02521 0.02856 0.03027 0.03399 0.03677 0.03839 0.04333 0.04946 0.05486 0.05638 0.05846 0.05967 0.06055 0.06744 0.06921 0.07377 0.08910 0.09635 0.10207 0.10864 0.11911 0.12799 0.13153 0.15235 0.15682 0.15946 0.15989 0.15997 0.16000 0.16000 0.16001 0.16002 0.16007 0.16009 0.16022 0.16039 0.16057 0.16073 0.16345 0.16460 0.17901 0.19035 0.20057 0.21763 0.21979 0.22047 0.22126 0.22828 0.23425 0.23571 0.23830 0.24023 0.24424 0.24814 0.24968 0.24989 0.25036 0.25343 0.25423 0.25838 0.26338 0.27500 0.29955 0.30699 0.31065 0.31507 0.32085 0.32990 0.34254 0.34551 0.34684 0.34689 0.34769 0.34843 0.35044 0.35159 0.35520 0.35611 0.35620 0.35657 0.35661 0.35724 0.35763 0.35780 0.35784 0.35814 0.35827 0.35895 0.36195 0.36564 0.37963 0.39248 0.41457 0.42336 0.43301 0.43544 0.44447 0.47279 0.47518 0.47695 0.47801 0.47900 0.47967 0.48165 0.49426 0.51965 0.53208 0.55125 0.57488 0.58436 0.60060 0.63820 1.04722 1.35782 1.62829 -3.61446528e-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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1.95073 1.87258 1.94672 1.95269 2.09931 2.07824 2.10563 2.08235 2.10259 2.09824 2.08349 2.10054 2.09915 2.15193 2.02474 2.10533 2.10595 2.09091 2.08631 2.08360 2.07620 2.12335 2.04009 2.13127 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 3.14863 3.17967 -0.11740 2.98117 -1.41348 2.73943 0.69908 -0.36933 2.82453 2.32523 -0.88848 -2.49586 0.03808 0.02546 2.55939 2.43226 -0.03093 -0.05311 -2.51630 -2.67206 -0.56324 1.53339 -1.48246 0.62635 2.72299 1.04844 -3.12592 -1.02929 2.78797 -1.43403 0.67743 1.54308 -2.67892 -0.56747 -0.95440 1.10679 -3.06495 -0.05242 2.49973 -2.54378 0.00837 2.32042 -0.82193 -2.69559 0.44525 -0.21391 2.92692 -2.16431 0.93119 2.87945 -0.30824 0.31385 -2.87383 0.00908 -3.12871 -3.13177 0.01363 -1.04287 -3.13714 1.04835 2.09530 0.00103 -2.09667 -0.16880 2.96898 1.90821 -1.23720 -2.28232 0.85546 3.13644 -0.00167 -0.00127 -3.13938 -3.14115 0.00492 -0.00339 -3.14050 -3.08059 0.00641 0.05753 -3.13866 0.00300 -3.14131 3.14012 -0.00419 3.08403 -0.04776 -0.00680 -3.13858 0.00204 3.13356 -3.13683 -0.00532 3.07336 -0.05853 0.00293 -3.12896 -3.08028 0.06044 -0.01363 3.12710 0.00883 -3.13879 3.14045 -0.00717 0.01271 -3.14039 -3.12800 0.00209 -0.00970 3.13639 3.13796 0.00086 -0.00119 3.13591 -3.13118 0.00591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000798 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.606140e-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 1.3523 1.3488 1.3512 1.3693 1.4378 1.2063 1.3765 1.3837 1.1519 1.5184 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 1.5081 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 50 115.8981 121.5011 116.8771 120.3097 115.4844 120.4528 113.4825 121.9369 114.5366 122.2038 112.8152 114.4651 120.1065 115.4844 123.0151 115.6688 113.0918 110.4488 111.9372 110.0421 108.3523 107.9169 108.0204 109.697 109.3608 113.3578 107.8544 108.093 108.3229 125.243 118.0125 116.7444 122.6639 109.0809 128.2016 124.1056 113.1418 122.7523 112.3117 106.1782 109.1367 111.4573 109.0382 108.6158 107.1976 106.8767 111.7695 107.2908 111.538 111.881 120.2818 119.0744 120.6435 119.31 120.4705 120.2192 119.3752 120.3521 120.2722 123.2952 116.0099 120.6265 120.6623 119.8007 119.5368 119.3812 118.958 121.6583 116.8884 122.1131 120.8676 119.4438 118.9176 121.6362 119.1609 119.8836 120.9555 120.3279 119.5138 120.1574 120.5457 119.3467 120.1043 119.6477 120.2163 120.1355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 -1 180.4047 -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 -6.7261 170.8116 -80.9859 156.9567 40.0529 -21.1729 161.8235 133.2311 -50.8978 -143.0026 2.1828 1.4599 146.6454 139.3577 -1.7753 -3.0425 -144.1755 -153.1012 -32.2749 87.8527 -84.941 35.8852 156.0128 60.0668 -179.1069 -58.9793 159.7297 -82.1732 38.805 88.4027 -153.5003 -32.522 -54.6909 63.4062 -175.6156 -3.0008 143.2243 -145.744 0.4811 132.943 -47.1002 -154.4534 25.5034 -12.2651 167.6917 -124.0157 53.3465 164.9693 -17.6685 17.9744 -164.6635 0.5189 -179.2625 -179.4383 0.7802 -59.7541 -179.7467 60.0649 120.0491 0.0565 -120.132 -9.6606 170.1183 109.3451 -70.876 -130.756 49.0229 179.7019 -0.0979 -0.0735 -179.8733 -179.9722 0.2858 -0.1941 -179.9361 -176.5024 0.3681 3.2978 -179.8317 0.1724 -179.9839 179.9146 -0.2417 176.6999 -2.7378 -0.3897 -179.8274 0.1168 179.5388 -179.7274 -0.3054 176.0923 -3.3515 0.1664 -179.2774 -176.4884 3.4623 -0.7789 179.1719 0.5062 -179.8391 179.9344 -0.4109 0.7276 -179.9313 -179.2227 0.1185 -0.5553 179.7024 179.7922 0.0498 -0.0682 179.6743 -179.4044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0598695210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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1.198677 5.287689 4.570563 2.599236 2.635972 1.474542 3.820432 3.044649 3.135769 0.000000 1.725680 2.335123 2.345502 2.339778 5.612071 4.207893 8.728883 8.568442 3.743802 2.471393 3.801435 4.767557 4.225810 1.327844 4.367840 0.000000 7.669862 8.588408 6.994745 7.877819 1.411687 2.657715 4.950391 2.613538 4.718353 4.967797 3.620966 5.676655 4.910829 5.422380 2.356460 6.599990 0.000000 2.679818 1.334594 1.333253 1.333496 6.639391 4.904714 9.614865 9.469178 5.016041 3.868402 5.083862 6.130800 5.179864 2.495940 5.363864 1.498582 7.431324 0.000000 8.559378 9.225253 7.600665 8.793165 2.439717 3.280201 3.664733 3.445888 5.024150 5.646188 4.316042 5.883163 4.841421 6.112721 3.146572 7.381530 1.518140 8.174082 0.000000 8.538363 9.734302 8.192372 8.832730 2.298970 3.990039 5.791192 1.148539 5.809374 5.974293 4.569588 6.578307 6.208264 6.546366 3.521967 7.647384 1.465393 8.529623 2.451104 0.000000 8.459395 9.177044 7.753462 9.042582 2.785710 3.607866 2.421693 4.405954 4.434584 5.385710 4.089435 5.066231 4.134386 6.031135 3.290500 7.353239 2.529849 8.258872 1.386908 3.463198 0.000000 9.711553 10.124418 8.339381 9.634457 3.707596 4.227205 4.129524 3.841328 6.303928 6.890459 5.628192 7.212504 5.947969 7.193099 4.355202 8.426157 2.495691 9.060318 1.387108 3.067061 2.409669 0.000000 9.543724 10.040007 8.617344 10.090610 4.174461 4.732852 1.358665 5.468794 5.353803 6.468274 5.288001 5.851498 4.764561 7.059654 4.568939 8.382707 3.800368 9.216835 2.396951 4.629454 1.390783 2.773707 0.000000 10.663528 10.911435 9.149327 10.623555 4.831395 5.219054 3.603253 5.019259 6.972984 7.758980 6.542903 7.773342 6.396390 8.070958 5.381235 9.334471 3.773999 9.940269 2.394472 4.335807 2.774706 1.385254 2.394393 0.000000 10.596540 10.880281 9.284428 10.840728 5.027226 5.440136 2.330140 5.729340 6.574134 7.584778 6.409356 7.189234 5.890038 8.020762 5.478420 9.323537 4.291304 10.019810 2.773498 4.987214 2.412616 2.405892 1.388569 1.383443 0.000000 9.304815 10.081583 9.103702 10.479904 5.006315 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3.885872 2.150211 3.401435 1.082916 3.875832 2.159892 3.407321 7.334320 5.336212 4.464558 5.819863 6.189580 4.666122 6.373561 5.969054 7.682041 5.798192 2.690731 5.717989 5.653592 4.347444 4.280091 0.000000 8.652274 9.544731 9.372400 10.570567 7.055990 7.286066 4.509123 9.553557 4.929851 6.378189 6.091462 4.062760 4.582053 7.329397 6.766609 8.260421 7.839507 9.371387 7.195388 8.735871 5.846637 8.174125 5.623799 8.003601 6.824020 3.386682 2.145922 3.876962 1.083960 3.396124 2.153381 6.688810 6.248004 3.286030 4.824307 3.826799 3.846926 4.462771 5.527277 7.480295 8.548817 5.172573 9.204075 8.935958 6.955008 2.495669 4.959747 0.000000 9.733064 11.338763 10.657168 11.580979 5.711060 7.224769 4.568716 6.913811 5.690723 6.902277 5.832673 4.888251 6.088050 8.208310 6.272118 9.361450 6.362401 10.680299 5.973339 6.537230 4.889901 7.021370 5.078369 7.139906 6.270618 3.385051 3.872036 2.143738 3.395573 1.083973 2.153921 7.083557 5.360373 3.877530 4.996245 5.528600 5.326878 6.690416 6.827027 8.363893 7.399314 4.193809 7.915196 8.105377 6.684636 4.954762 2.481351 4.294749 0.000000 9.099042 10.653658 10.408137 11.297966 6.841856 7.777102 5.246496 8.848327 5.384308 6.694413 6.117557 4.181430 5.667742 7.967772 6.926090 8.944266 7.737728 10.269754 7.333292 8.263807 6.070926 8.451258 6.133689 8.482126 7.427204 3.865502 3.400284 3.402124 2.153682 2.153918 1.083571 6.758642 5.835535 3.239500 4.435990 4.330239 4.994852 5.870443 6.643854 8.276224 8.635907 5.235879 9.422478 9.475051 7.715863 4.308668 4.302730 2.484042 2.483077 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:5.2807,1.2421,1.0805;6.001,.2789,-1.7423;4.5962,-1.3802,-1.768;6.2068,-1.3382,-.3078;-.7835,-1.5571,1.5182;.6446,-1.731,-.2263;-3.984,.7715,-1.6144;-2.736,-3.8046,3.0293;.8844,1.3743,.4102;2.1551,.7175,.9195;.7893,.1344,1.3042;.4791,2.6828,1.0633;.5163,1.2927,-1.0593;3.0814,.0152,.0204;.2734,-1.1369,.7558;4.4052,.1699,.0062;-1.5287,-2.6716,.9988;5.3028,-.5695,-.954;-2.5369,-2.2485,-.0684;-2.1949,-3.2913,2.1515;-2.797,-.8994,-.2928;-3.1862,-3.2308,-.8142;-3.7165,-.5358,-1.2764;-4.1064,-2.852,-1.7894;-4.3773,-1.5084,-2.0251;-3.706,1.8138,-.7478;-3.0507,2.9197,-1.2827;-4.1339,1.8085,.5798;-2.8174,4.0332,-.478;-3.8836,2.9224,1.378;-3.2269,4.0368,.8547;2.6346,1.2401,1.7386;.4712,.3177,2.3225;-.6033,2.8222,.9998;.7698,2.7208,2.116;.9574,3.5222,.5496;-.5525,1.4858,-1.1827;1.0621,2.062,-1.613;.739,.3262,-1.5068;2.6656,-.6863,-.6904;-.8336,-3.3972,.5655;-2.2907,-.1406,.2852;-2.9809,-4.2802,-.6347;-4.6154,-3.61,-2.373;-5.0837,-1.1957,-2.7838;-2.7426,2.8944,-2.3208;-4.654,.9451,.9756;-2.3097,4.8957,-.894;-4.2138,2.921,2.4105;-3.0404,4.9017,1.4801; 0.1882554 0.0757386 0.0642148 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= 813 807 807 811 813 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 -1.16714735e+00 1.64011399e+00 -3.51179644e-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 -0.011836728 -0.004287818 0.007410466 -0.012088565 0.007671699 -0.008956087 0.011603894 0.004002547 -0.007128893 0.001510889 0.009426454 0.013386315 -0.005509577 -0.011033795 0.005554974 0.003606749 0.012857512 -0.006115809 0.003591886 0.000515091 -0.011409546 0.003658719 -0.004419407 0.005607442 -0.001081253 -0.002812418 -0.006012750 -0.006604988 0.005539829 0.004102212 0.004703255 -0.005005607 0.005829363 -0.002337108 -0.004030634 -0.000129867 0.002255704 0.001487759 -0.004043366 0.004205694 -0.001013830 -0.002308970 -0.009562402 -0.000902665 0.000585997 0.003741860 -0.000517919 -0.001910531 0.010964256 0.001396966 0.002393351 0.001241264 -0.011676760 0.000407988 -0.000038665 0.001100302 -0.000329487 -0.001327908 0.002820131 -0.001449723 -0.005812057 -0.000746098 0.001350988 0.003639494 0.003002095 0.003044937 0.004667081 0.002082839 0.004799473 0.005019242 0.001121126 -0.001201086 0.002987326 -0.000660293 -0.004535259 -0.006731634 -0.002407731 0.001902076 -0.000370050 0.003151891 -0.004150031 0.004119775 -0.002500177 0.002994917 -0.004194429 0.001217387 -0.002858305 -0.000364844 -0.003699347 0.003811322 -0.004404796 -0.002520099 0.000524484 0.000129365 0.000082458 -0.000289163 0.001574982 0.000225736 -0.000347126 0.001127384 -0.000984567 -0.000946421 -0.000462754 -0.000355313 0.001614710 -0.001386156 0.000674589 -0.001487052 0.000581367 -0.001525466 -0.000483764 -0.001830589 0.000268863 -0.000957791 0.001145696 0.000938395 0.002031194 0.000950386 0.000391301 0.000150187 -0.002203305 0.000170275 -0.000579834 0.000595625 0.000503033 0.000212362 0.000297748 0.000461737 0.000898889 0.001493957 0.000381119 -0.000403023 -0.000934614 -0.000802406 -0.000991064 0.001308332 0.000776481 -0.000007775 0.001016697 0.001161922 -0.000178300 -0.001270250 0.000371837 -0.000807069 -0.000083569 -0.001169929 0.001109636 -0.001302385 -0.000729096 0.000294810 0.013386315 0.004223769 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.47518969053 -1928.47519714225 -0.000007451719 -1928.47519697175 0.000000170507 -1928.47519725112 -0.000000279375 -1928.47519725815 -0.000000007027 -1928.47519725920 -0.000000001050 -1928.47519725977 -0.000000000569 -1928.47519725987 -0.000000000098 -1928.47519725967 0.000000000193 -1928.47519726 9 1.921750189915e+03 -1.093667676120e+04 3.881804449828e+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) PT501156S 2023-05-22T20:10:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.407571 -0.066534 -0.149896 -0.061064 0.202927 -0.157976 0.052417 -0.246603 0.099661 -0.246143 -0.047439 -0.405669 -0.750316 -0.026960 -0.894785 -0.295695 1.007252 0.475991 0.466680 -0.574626 1.082345 -0.362735 -1.202512 -0.100534 -0.593606 -0.338666 0.096552 -0.141418 -0.022913 -0.044885 -0.172011 0.174148 0.187149 0.196684 0.138428 0.153009 0.189783 0.156380 0.162969 0.187782 0.226497 0.170212 0.122944 0.135100 0.134237 0.139039 0.145121 0.129330 0.132504 0.130272 -0.00000 -101.57687 -24.72563 -24.71930 -24.71926 -19.20529 -19.18688 -19.14630 -14.33457 -10.44560 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23381 -10.22968 -10.22492 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1.68228 1.69069 1.69383 1.69852 1.70318 1.70590 1.71261 1.72014 1.72821 1.74163 1.74584 1.75090 1.75644 1.75924 1.77224 1.77300 1.77672 1.78761 1.79056 1.80023 1.81494 1.82094 1.82272 1.82630 1.83518 1.84361 1.85525 1.86416 1.87835 1.88445 1.88990 1.90205 1.90321 1.90958 1.91459 1.91978 1.92681 1.92779 1.93179 1.93894 1.94237 1.94542 1.95262 1.96355 1.97017 1.97732 1.98240 1.99307 1.99798 2.00281 2.00679 2.01228 2.01898 2.03648 2.03937 2.05065 2.05840 2.06824 2.07257 2.07473 2.08578 2.08945 2.09138 2.09616 2.10177 2.10752 2.12060 2.13225 2.14744 2.17532 2.17962 2.18673 2.19171 2.20949 2.22701 2.22861 2.25529 2.26115 2.26674 2.28908 2.31462 2.32333 2.33124 2.33976 2.35525 2.36640 2.38879 2.39585 2.39986 2.40950 2.42099 2.42632 2.43505 2.43957 2.45931 2.47029 2.47818 2.49005 2.50004 2.50882 2.51733 2.53287 2.55030 2.57814 2.58678 2.59492 2.60584 2.61138 2.61765 2.63416 2.63803 2.64648 2.66388 2.66448 2.68097 2.68396 2.69823 2.70288 2.70631 2.71743 2.72173 2.72699 2.73417 2.74143 2.74600 2.74853 2.75379 2.76293 2.76908 2.77187 2.77545 2.78097 2.79681 2.80137 2.81627 2.82397 2.83353 2.84021 2.84188 2.84740 2.85002 2.85756 2.86427 2.86775 2.87887 2.88659 2.88810 2.89739 2.90253 2.90924 2.91599 2.92313 2.93221 2.94386 2.95772 2.96136 2.97185 2.98486 2.99379 2.99616 3.02665 3.03155 3.04628 3.06008 3.06167 3.07305 3.07678 3.08450 3.10977 3.11281 3.12058 3.12601 3.14348 3.16643 3.16799 3.18869 3.20290 3.21248 3.22423 3.25693 3.26451 3.27540 3.32166 3.33860 3.34707 3.36652 3.36995 3.38709 3.41667 3.42035 3.45010 3.50044 3.52511 3.53061 3.53829 3.55468 3.60114 3.60840 3.61019 3.63508 3.66432 3.67477 3.70306 3.70359 3.72199 3.73877 3.74326 3.75793 3.76282 3.77475 3.78187 3.79489 3.81238 3.82571 3.85336 3.88248 3.90706 3.92228 3.92749 3.97000 3.97310 4.00878 4.01972 4.02169 4.02630 4.05931 4.09266 4.10571 4.12182 4.13238 4.13779 4.16003 4.16341 4.16819 4.18137 4.19520 4.25668 4.29674 4.30647 4.52921 4.53522 4.62884 4.68980 4.82174 4.84392 4.91070 4.92685 5.11225 5.12135 5.14154 5.28361 5.41451 5.42652 5.65529 5.88956 5.89204 6.29988 6.33919 6.35905 6.37074 6.38559 6.40882 6.46020 6.72327 6.75734 9.79807 23.46929 23.59439 23.60970 23.62461 23.74787 23.77775 23.85293 23.87395 23.93234 23.93529 23.95091 23.95303 23.96839 23.98785 23.99573 24.05612 24.05920 24.07616 24.08530 24.17162 24.17593 24.19398 24.35076 25.86216 26.16097 26.61235 35.88058 49.91834 49.97006 50.01913 66.73716 66.75781 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 0.405172 -0.073906 -0.147658 -0.070169 0.185988 -0.145249 0.041779 -0.236003 0.165814 -0.306047 -0.076399 -0.414956 -0.746715 0.036949 -0.881078 -0.278919 1.038903 0.403768 0.451355 -0.600843 1.030643 -0.378987 -1.132938 -0.097601 -0.593006 -0.320893 0.099309 -0.125239 -0.054960 -0.065536 -0.160725 0.175089 0.188129 0.199736 0.139151 0.154520 0.191154 0.156400 0.164209 0.196174 0.224961 0.172152 0.124840 0.137406 0.136493 0.141180 0.149981 0.131153 0.134266 0.131157 -0.00000 -1.16196073e+00 1.61314903e+00 -2.96897896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9534 4.1002 -0.7546 5.1092 -214.3343 -182.1628 -194.0797 -0.6347 14.5026 15.8693 -17.4753 14.6961 2.7792 -0.6347 14.5026 15.8693 -9.0365 35.3395 -57.8436 46.9578 6.5418 -13.3926 55.7203 55.2918 -59.2709 -66.0121 -14784.1264 -5186.8791 -2149.4182 98.6535 162.7840 -149.1718 286.4635 69.9342 223.6599 -3312.7838 -2667.9680 -1369.4325 290.4259 174.1366 -154.5345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 7.465E-9 3.386E-6 7.5625136,-6.4296574,-1.1328561,17.4927417,-6.4008776,2.2443534 C01 [X(C23H19Cl1F3N1O3)] -0.4334173 -1.4115165 -1.363936 0.000000478 -0.000000792 0.000000487 -0.000000433 -0.000001478 0.000002276 0.000007166 0.000002706 -0.000002913 -0.000000673 -0.000001312 -0.000000651 -0.000003354 -0.000007322 -0.000001175 0.000001001 0.000006779 -0.000005411 -0.000000251 -0.000003213 0.000003567 0.000002254 -0.000003439 0.000001725 0.000011264 0.000001029 -0.000009433 0.000005892 0.000002744 0.000008739 -0.000015720 -0.000002525 0.000005509 -0.000005420 -0.000006686 -0.000001507 -0.000002807 -0.000004259 -0.000001194 -0.000002546 0.000008505 -0.000000236 0.000002137 0.000002799 0.000005887 0.000002565 -0.000012397 -0.000000354 0.000002925 0.000005767 -0.000006315 -0.000003965 0.000002161 0.000002964 -0.000000041 -0.000001901 -0.000001960 -0.000000460 0.000002972 0.000000573 -0.000000805 -0.000000536 -0.000002850 0.000001266 -0.000000548 0.000003267 -0.000005583 -0.000002692 -0.000003480 -0.000002551 -0.000001009 -0.000002967 0.000002032 0.000002987 0.000000102 0.000003963 0.000009814 0.000003527 0.000000431 -0.000001206 -0.000000676 -0.000001095 -0.000001166 -0.000000326 0.000001923 0.000000172 0.000000999 -0.000001233 0.000000099 0.000000107 0.000000375 -0.000000719 0.000000267 -0.000002722 0.000001155 0.000000851 0.000003581 -0.000000859 0.000000849 0.000002433 -0.000000108 -0.000000548 0.000000424 0.000000925 0.000001670 0.000001450 0.000001181 -0.000000906 -0.000001627 0.000000461 -0.000000665 -0.000001121 0.000000868 0.000000910 0.000001610 0.000000412 0.000000641 -0.000000630 -0.000001013 0.000000512 -0.000002365 -0.000001330 0.000002461 0.000001743 0.000001090 0.000000444 -0.000000793 0.000000664 -0.000001106 -0.000000541 0.000000179 -0.000000583 -0.000001795 -0.000000976 -0.000001311 -0.000000563 0.000000644 -0.000000175 0.000000695 -0.000000072 -0.000001140 0.000000311 0.000000501 -0.000000464 0.000001289 0.000000223 -0.000000080 -0.000000117 0.000000722 0.000000092 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:-4.4332,2.6168,1.8129;-3.548,5.0442,.1579;-1.4193,4.7815,.5131;-2.7626,5.1699,2.1784;1.3458,-.7587,1.7095;.9653,1.266,.7775;2.244,-2.491,-2.9458;3.929,-1.9571,3.4525;-1.6634,-.2838,-.113;-2.0648,.6672,1.0006;-.8603,-.2635,1.1908;-2.5397,-1.5052,-.3212;-1.0588,.2523,-1.397;-1.9164,2.1235,.8704;.5367,.2179,1.1933;-2.851,3.0225,1.1788;2.7603,-.5291,1.5926;-2.6438,4.5064,1.0074;3.2947,-.8937,.2085;3.394,-1.3363,2.6429;2.4859,-1.57,-.7006;4.5986,-.5356,-.1301;2.9923,-1.8872,-1.9607;5.0921,-.8644,-1.3909;4.2965,-1.5404,-2.3099;1.0992,-3.2085,-2.6467;-.0272,-2.9494,-3.423;1.0841,-4.2094,-1.6753;-1.1846,-3.699,-3.2225;-.0828,-4.9435,-1.4752;-1.2189,-4.6933,-2.2457;-2.932,.3536,1.5693;-1.0196,-1.108,1.8492;-1.9601,-2.3202,-.7628;-2.9741,-1.8605,.6164;-3.3597,-1.2662,-1.0051;-.5154,-.5456,-1.9096;-1.8592,.5927,-2.0602;-.3715,1.0807,-1.2372;-.9769,2.507,.4957;2.9698,.5268,1.7894;1.4754,-1.8443,-.436;5.2247,-.0098,.5819;6.1048,-.5896,-1.6612;4.6611,-1.7974,-3.2964;.0233,-2.1728,-4.1763;1.9735,-4.4065,-1.0897;-2.0613,-3.5,-3.828;-.0983,-5.7213,-.7204;-2.1214,-5.2718,-2.088; Gaussian 16 GINC-CIBELES2-323 VALENTIN Optimization Lambdacyhalothrin/ CONF22 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:-4.4332,2.6168,1.8129;-3.548,5.0442,.1579;-1.4193,4.7815,.5131;-2.7626,5.1699,2.1784;1.3458,-.7587,1.7095;.9653,1.266,.7775;2.244,-2.491,-2.9458;3.929,-1.9571,3.4525;-1.6634,-.2838,-.113;-2.0648,.6672,1.0006;-.8603,-.2635,1.1908;-2.5397,-1.5052,-.3212;-1.0588,.2523,-1.397;-1.9164,2.1235,.8704;.5367,.2179,1.1933;-2.851,3.0225,1.1788;2.7603,-.5291,1.5926;-2.6438,4.5064,1.0074;3.2947,-.8937,.2085;3.394,-1.3363,2.6429;2.4859,-1.57,-.7006;4.5986,-.5356,-.1301;2.9923,-1.8872,-1.9607;5.0921,-.8644,-1.3909;4.2965,-1.5404,-2.3099;1.0992,-3.2085,-2.6467;-.0272,-2.9494,-3.423;1.0841,-4.2094,-1.6753;-1.1846,-3.699,-3.2225;-.0828,-4.9435,-1.4752;-1.2189,-4.6933,-2.2457;-2.932,.3536,1.5693;-1.0196,-1.108,1.8492;-1.9601,-2.3202,-.7628;-2.9741,-1.8605,.6164;-3.3597,-1.2662,-1.0051;-.5154,-.5456,-1.9096;-1.8592,.5927,-2.0602;-.3715,1.0807,-1.2372;-.9769,2.507,.4957;2.9698,.5268,1.7894;1.4754,-1.8443,-.436;5.2247,-.0098,.5819;6.1048,-.5896,-1.6612;4.6611,-1.7974,-3.2964;.0233,-2.1728,-4.1763;1.9735,-4.4065,-1.0897;-2.0613,-3.5,-3.828;-.0983,-5.7213,-.7204;-2.1214,-5.2718,-2.088; Optimization Lambdacyhalothrin/ CONF22 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/CONF22/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 1.3523 1.3488 1.3512 1.3693 1.4378 1.2063 1.3765 1.3837 1.1519 1.5184 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 1.5081 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 50 115.8981 121.5011 116.8771 120.3097 115.4844 120.4528 113.4825 121.9369 114.5366 122.2038 112.8152 114.4651 120.1065 115.4844 123.0151 115.6688 113.0918 110.4488 111.9372 110.0421 108.3523 107.9169 108.0204 109.697 109.3608 113.3578 107.8544 108.093 108.3229 125.243 118.0125 116.7444 122.6639 109.0809 128.2016 124.1056 113.1418 122.7523 112.3117 106.1782 109.1367 111.4573 109.0382 108.6158 107.1976 106.8767 111.7695 107.2908 111.538 111.881 120.2818 119.0744 120.6435 119.31 120.4705 120.2192 119.3752 120.3521 120.2722 123.2952 116.0099 120.6265 120.6623 119.8007 119.5368 119.3812 118.958 121.6583 116.8884 122.1131 120.8676 119.4438 118.9176 121.6362 119.1609 119.8836 120.9555 120.3279 119.5138 120.1574 120.5457 119.3467 120.1043 119.6477 120.2163 120.1355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 47 -1 -2 180.4047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.1812 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 -6.7261 170.8116 -80.9859 156.9567 40.0529 -21.1729 161.8235 133.2311 -50.8978 -143.0026 2.1828 1.4599 146.6454 139.3577 -1.7753 -3.0425 -144.1755 -153.1012 -32.2749 87.8527 -84.941 35.8852 156.0128 60.0668 -179.1069 -58.9793 159.7297 -82.1732 38.805 88.4027 -153.5003 -32.522 -54.6909 63.4062 -175.6156 -3.0008 143.2243 -145.744 0.4811 132.943 -47.1002 -154.4534 25.5034 -12.2651 167.6917 -124.0157 53.3465 164.9693 -17.6685 17.9744 -164.6635 0.5189 -179.2625 -179.4383 0.7802 -59.7541 -179.7467 60.0649 120.0491 0.0565 -120.132 -9.6606 170.1183 109.3451 -70.876 -130.756 49.0229 179.7019 -0.0979 -0.0735 -179.8733 -179.9722 0.2858 -0.1941 -179.9361 -176.5024 0.3681 3.2978 -179.8317 0.1724 -179.9839 179.9146 -0.2417 176.6999 -2.7378 -0.3897 -179.8274 0.1168 179.5388 -179.7274 -0.3054 176.0923 -3.3515 0.1664 -179.2774 -176.4884 3.4623 -0.7789 179.1719 0.5062 -179.8391 179.9344 -0.4109 0.7276 -179.9313 -179.2227 0.1185 -0.5553 179.7024 179.7922 0.0498 -0.0682 179.6743 -179.4044 0.3382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.02145 0.02277 0.02305 0.02334 0.02375 0.02504 0.02548 0.02576 0.02647 0.02854 0.02952 0.02995 0.03013 0.03129 0.03225 0.03591 0.03996 0.04448 0.04515 0.04588 0.04771 0.04809 0.05789 0.06260 0.06351 0.06693 0.06861 0.07675 0.08765 0.09250 0.10793 0.10913 0.11191 0.11223 0.11457 0.11813 0.11906 0.12206 0.12211 0.12300 0.12319 0.12432 0.12499 0.12626 0.12863 0.13802 0.14151 0.14794 0.15313 0.15859 0.16007 0.16662 0.17127 0.17671 0.18059 0.18351 0.18564 0.18963 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 0.25916 0.25960 0.26306 0.27898 0.29459 0.29657 0.30229 0.30595 0.30954 0.31888 0.32754 0.32951 0.33075 0.33169 0.33331 0.33762 0.33870 0.34105 0.34421 0.34684 0.35104 0.35449 0.35476 0.35500 0.35562 0.35600 0.35656 0.35708 0.35805 0.35956 0.36053 0.36135 0.36241 0.36467 0.37002 0.39191 0.39549 0.40094 0.41001 0.43369 0.43734 0.45350 0.46210 0.46324 0.46619 0.46659 0.49668 0.50907 0.50946 0.51995 0.62487 0.85557 1.10966 1.25390 Angle between quadratic step and forces= 80.84 degrees. 1 2 0.00022952 0.00000008 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 2.55547 2.54888 2.55332 2.58754 2.71704 2.27962 2.60126 2.61490 2.17679 2.86945 2.89407 2.86767 2.86688 2.89892 2.77715 2.04741 2.79226 2.04573 2.06590 2.06499 2.06782 2.06563 2.06685 2.05631 2.51881 2.04422 2.84981 2.88728 2.77504 2.06789 2.63070 2.63397 2.63553 2.04082 2.63293 2.04879 2.63426 2.62827 2.04773 2.04608 2.63116 2.63584 2.63330 2.04670 2.63244 2.04642 2.63458 2.04839 2.63687 2.04841 2.04765 2.02280 2.12059 2.03989 2.09980 2.01558 2.10230 1.98064 2.12820 1.99904 2.13286 1.96900 1.99779 2.09625 2.01558 2.14702 2.01880 1.97382 1.92770 1.95367 1.92060 1.89110 1.88351 1.88531 1.91457 1.90871 1.97847 1.88241 1.88658 1.89059 2.18590 2.05971 2.03757 2.14089 1.90382 2.23754 2.16605 1.97470 2.14243 1.96021 1.85316 1.90479 1.94530 1.90308 1.89570 1.87095 1.86535 1.95075 1.87258 1.94670 1.95269 2.09931 2.07824 2.10563 2.08235 2.10261 2.09822 2.08349 2.10054 2.09915 2.15191 2.02475 2.10533 2.10595 2.09092 2.08631 2.08360 2.07621 2.12334 2.04009 2.13128 2.10954 2.08469 2.07550 2.12295 2.07975 2.09236 2.11107 2.10012 2.08591 2.09714 2.10392 2.08299 2.09622 2.08825 2.09817 2.09676 3.14866 3.17966 -0.11739 2.98123 -1.41347 2.73941 0.69905 -0.36954 2.82435 2.32532 -0.88833 -2.49587 0.03810 0.02548 2.55944 2.43225 -0.03098 -0.05310 -2.51634 -2.67212 -0.56330 1.53332 -1.48250 0.62632 2.72294 1.04836 -3.12601 -1.02938 2.78781 -1.43419 0.67727 1.54292 -2.67908 -0.56762 -0.95454 1.10665 -3.06507 -0.05237 2.49974 -2.54371 0.00840 2.32029 -0.82205 -2.69572 0.44512 -0.21407 2.92677 -2.16448 0.93107 2.87926 -0.30837 0.31371 -2.87392 0.00906 -3.12872 -3.13179 0.01362 -1.04291 -3.13717 1.04833 2.09525 0.00099 -2.09670 -0.16861 2.96912 1.90843 -1.23702 -2.28212 0.85561 3.13639 -0.00171 -0.00128 -3.13938 -3.14111 0.00499 -0.00339 -3.14048 -3.08055 0.00642 0.05756 -3.13865 0.00301 -3.14131 3.14010 -0.00422 3.08400 -0.04778 -0.00680 -3.13858 0.00204 3.13354 -3.13683 -0.00533 3.07339 -0.05849 0.00291 -3.12898 -3.08030 0.06043 -0.01359 3.12714 0.00883 -3.13878 3.14045 -0.00717 0.01270 -3.14039 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0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00004 -0.00000 0.00006 0.00000 -0.00005 -0.00002 -0.00001 0.00039 0.00035 -0.00018 -0.00026 0.00001 -0.00005 -0.00004 -0.00010 -0.00000 0.00008 -0.00005 0.00003 0.00020 0.00020 0.00022 0.00016 0.00016 0.00018 0.00023 0.00024 0.00026 0.00044 0.00044 0.00043 0.00046 0.00046 0.00044 0.00040 0.00040 0.00039 -0.00002 0.00003 -0.00006 -0.00001 0.00023 0.00023 0.00023 0.00023 0.00029 0.00029 0.00024 0.00018 0.00025 0.00018 0.00018 0.00012 0.00003 -0.00000 0.00003 -0.00000 0.00008 0.00008 0.00008 0.00011 0.00011 0.00011 -0.00019 -0.00015 -0.00022 -0.00018 -0.00019 -0.00015 0.00006 0.00005 0.00002 0.00001 -0.00003 -0.00007 0.00001 -0.00003 -0.00007 -0.00003 -0.00007 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00006 0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00005 -0.00005 0.00003 0.00003 0.00004 0.00003 -0.00004 -0.00005 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00005 0.00001 0.00002 -0.00001 -0.00005 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -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 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00006 0.00002 -0.00002 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00004 -0.00000 0.00006 0.00000 -0.00005 -0.00002 -0.00001 0.00039 0.00035 -0.00018 -0.00026 0.00001 -0.00005 -0.00004 -0.00010 -0.00000 0.00008 -0.00005 0.00003 0.00020 0.00020 0.00022 0.00016 0.00016 0.00018 0.00023 0.00024 0.00026 0.00044 0.00044 0.00043 0.00046 0.00046 0.00044 0.00040 0.00040 0.00039 -0.00002 0.00003 -0.00006 -0.00001 0.00023 0.00023 0.00023 0.00023 0.00029 0.00029 0.00024 0.00018 0.00025 0.00018 0.00018 0.00012 0.00003 -0.00000 0.00003 -0.00000 0.00008 0.00008 0.00008 0.00011 0.00011 0.00011 -0.00019 -0.00015 -0.00022 -0.00018 -0.00019 -0.00015 0.00006 0.00005 0.00002 0.00001 -0.00003 -0.00007 0.00001 -0.00003 -0.00007 -0.00003 -0.00007 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00006 0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00005 -0.00005 0.00003 0.00003 0.00004 0.00003 -0.00004 -0.00005 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 3.31122 2.55546 2.54890 2.55331 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 2.18588 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 1.87095 1.86535 1.95074 1.87258 1.94671 1.95269 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 3.14862 3.17966 -0.11733 2.98123 -1.41352 2.73939 0.69905 -0.36915 2.82470 2.32514 -0.88859 -2.49586 0.03804 0.02544 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 -2.69549 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 -1.04282 -3.13709 1.04841 2.09537 0.00110 -2.09659 -0.16880 2.96898 1.90822 -1.23719 -2.28231 0.85546 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 3.14012 -0.00420 3.08406 -0.04774 -0.00678 -3.13858 0.00204 3.13357 -3.13683 -0.00531 3.07334 -0.05854 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 3.13592 -3.13118 0.00592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000959 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.488782e-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 1.3523 1.3488 1.3512 1.3693 1.4378 1.2063 1.3765 1.3837 1.1519 1.5184 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 1.5081 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 50 115.8981 121.5011 116.8771 120.3097 115.4844 120.4528 113.4825 121.9369 114.5366 122.2038 112.8152 114.4651 120.1065 115.4844 123.0151 115.6688 113.0918 110.4488 111.9372 110.0421 108.3523 107.9169 108.0204 109.697 109.3608 113.3578 107.8544 108.093 108.3229 125.243 118.0125 116.7444 122.6639 109.0809 128.2016 124.1056 113.1418 122.7523 112.3117 106.1782 109.1367 111.4573 109.0382 108.6158 107.1976 106.8767 111.7695 107.2908 111.538 111.881 120.2818 119.0744 120.6435 119.31 120.4705 120.2192 119.3752 120.3521 120.2722 123.2952 116.0099 120.6265 120.6623 119.8007 119.5368 119.3812 118.958 121.6583 116.8884 122.1131 120.8676 119.4438 118.9176 121.6362 119.1609 119.8836 120.9555 120.3279 119.5138 120.1574 120.5457 119.3467 120.1043 119.6477 120.2163 120.1355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 -1 180.4047 -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 -6.7261 170.8116 -80.9859 156.9567 40.0529 -21.1729 161.8235 133.2311 -50.8978 -143.0026 2.1828 1.4599 146.6454 139.3577 -1.7753 -3.0425 -144.1755 -153.1012 -32.2749 87.8527 -84.941 35.8852 156.0128 60.0668 -179.1069 -58.9793 159.7297 -82.1732 38.805 88.4027 -153.5003 -32.522 -54.6909 63.4062 -175.6156 -3.0008 143.2243 -145.744 0.4811 132.943 -47.1002 -154.4534 25.5034 -12.2651 167.6917 -124.0157 53.3465 164.9693 -17.6685 17.9744 -164.6635 0.5189 -179.2625 -179.4383 0.7802 -59.7541 -179.7467 60.0649 120.0491 0.0565 -120.132 -9.6606 170.1183 109.3451 -70.876 -130.756 49.0229 179.7019 -0.0979 -0.0735 -179.8733 -179.9722 0.2858 -0.1941 -179.9361 -176.5024 0.3681 3.2978 -179.8317 0.1724 -179.9839 179.9146 -0.2417 176.6999 -2.7378 -0.3897 -179.8274 0.1168 179.5388 -179.7274 -0.3054 176.0923 -3.3515 0.1664 -179.2774 -176.4884 3.4623 -0.7789 179.1719 0.5062 -179.8391 179.9344 -0.4109 0.7276 -179.9313 -179.2227 0.1185 -0.5553 179.7024 179.7922 0.0498 -0.0682 179.6743 -179.4044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3204.7073749040 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 -0.0604507086 0.000000 3.068411 0.000000 3.931822 2.174067 0.000000 3.072980 2.171458 2.174455 0.000000 6.693413 7.747963 6.306467 7.228221 0.000000 5.660457 5.918497 4.256166 5.576706 2.261210 0.000000 9.660212 9.997963 8.847211 10.488655 5.047644 5.441780 0.000000 9.671341 10.760023 9.091373 9.858699 3.338722 5.131037 6.637927 0.000000 4.449113 5.658006 5.109740 6.016812 3.550004 3.178909 5.306967 6.840176 0.000000 3.173367 4.697688 4.193073 4.706223 3.764024 3.096751 6.641789 6.987423 1.518446 0.000000 4.631326 6.038453 5.120968 5.840918 2.319700 2.417267 5.631083 5.560621 1.531478 1.534042 0.000000 5.013063 6.643868 6.440035 7.131252 4.447198 4.601272 5.544676 7.502559 1.517508 2.586874 2.578401 0.000000 5.223096 5.619231 4.928691 6.314159 4.056419 3.138965 4.564335 7.299130 1.517087 2.632941 2.646147 2.537535 0.000000 2.732410 3.420582 2.727613 3.421629 4.433201 3.008019 7.291457 7.582022 2.612717 1.469604 2.629819 3.869839 3.062291 0.000000 5.553230 6.407029 5.011497 6.031373 1.369268 1.206321 5.233102 4.619752 2.607476 2.647011 1.477603 3.837563 3.042478 3.123009 0.000000 1.752223 2.369727 2.363685 2.370364 5.673773 4.220178 8.565538 8.713962 3.743062 2.489383 3.841958 4.779798 4.185675 1.332899 4.397922 0.000000 7.854416 8.539027 6.843762 7.957613 1.437797 2.666251 4.971165 2.619961 4.747515 5.006311 3.652483 5.718840 4.912644 5.424894 2.379480 6.653641 0.000000 2.724247 1.352295 1.348807 1.351158 6.643070 4.855692 9.406400 9.537040 5.016195 3.882559 5.095696 6.157490 5.137095 2.495156 5.342313 1.508057 7.409576 0.000000 8.638239 9.060054 7.383982 8.794240 2.463672 3.227149 3.688439 3.472303 5.005882 5.638121 4.315818 5.890225 4.779581 6.057859 3.132504 7.351688 1.527883 8.066250 0.000000 8.808075 9.750855 8.070495 8.969442 2.323852 4.018831 5.821435 1.151910 5.855012 6.042378 4.621566 6.635005 6.218743 6.581287 3.561111 7.755185 1.468487 8.559611 2.476366 0.000000 8.468839 8.994064 7.554196 9.014506 2.786808 3.541200 2.438780 4.413640 4.383662 5.348627 4.059683 5.040276 4.046122 5.957370 3.253165 7.287305 2.533272 8.133434 1.392109 3.472480 0.000000 9.761458 9.878466 8.056084 9.595211 3.743578 4.155743 4.158777 3.912038 6.267082 6.864796 5.622965 7.206304 5.850801 7.107509 4.337995 8.358727 2.519320 8.897546 1.393839 3.127576 2.420486 0.000000 9.469178 9.762663 8.369879 10.002711 4.177904 4.642175 1.376525 5.494101 5.259366 6.392870 5.235543 5.782452 4.615992 6.942389 4.517742 8.252604 3.811107 9.025137 2.404982 4.653843 1.394662 2.785329 0.000000 10.635575 10.581256 8.826157 10.528485 4.863976 5.125560 3.629762 5.099503 6.899821 7.699760 6.515910 7.732968 6.251513 7.947364 5.348056 9.208887 3.801437 9.718073 2.406086 4.401992 2.786884 1.393285 2.404163 0.000000 10.511321 10.534863 8.978106 10.723939 5.047071 5.338983 2.349674 5.789101 6.475041 7.503249 6.362197 7.119657 5.720748 7.882795 5.431440 9.169325 4.314161 9.784402 2.786349 5.038469 2.422629 2.419112 1.393989 1.390822 0.000000 9.188622 9.877776 8.953689 10.411211 5.003853 5.636032 1.383744 6.839141 4.754550 6.191530 5.219105 4.642297 4.265753 7.063603 5.177165 8.310450 5.283022 9.321046 4.281432 6.062273 2.897413 5.071781 2.408339 4.797382 3.621998 0.000000 8.821067 9.440196 8.786276 10.236295 5.746890 6.033198 2.365600 7.994305 4.553989 6.066314 5.403276 4.244973 3.926876 6.909195 5.626805 8.050694 6.227735 9.058900 5.333743 7.148591 3.953491 6.169854 3.519066 5.889294 4.681755 1.392351 0.000000 9.444882 10.509365 9.586104 10.845265 4.840731 6.000931 2.431525 6.281818 5.039837 6.391980 5.250265 4.719967 4.957500 7.455833 5.303808 8.713816 5.199430 9.851828 4.407920 5.677823 3.143513 5.313765 3.019144 5.228191 4.224479 1.394825 2.424247 0.000000 8.706253 9.667331 9.269836 10.503236 6.274738 6.728588 3.645682 8.587099 4.643455 6.137845 5.602218 3.881582 4.354499 7.154652 6.148570 8.205276 6.985400 9.346108 6.301241 7.806973 4.936112 7.281119 4.724517 7.126469 5.961142 2.405812 1.393481 2.793015 0.000000 9.321796 10.697142 10.015767 11.082009 5.449349 6.688166 3.686612 7.021087 5.105526 6.444980 5.441887 4.380617 5.287275 7.668520 5.843393 8.840968 6.081275 10.100562 5.535657 6.485290 4.310290 6.569161 4.362638 6.589794 5.608596 2.404081 2.788081 1.393029 2.411507 0.000000 8.957751 10.296625 9.870312 10.919618 6.140198 7.030235 4.163157 8.152157 4.918246 6.323660 5.617907 3.951199 5.020457 7.527606 6.247341 8.597861 6.921537 9.861339 6.390082 7.513139 5.086061 7.456890 5.068490 7.431013 6.353362 2.781932 2.418147 2.421440 1.394160 1.395373 0.000000 2.726727 4.936946 4.796890 4.857620 4.422239 4.080242 7.434278 7.480528 2.201340 1.083441 2.194556 2.680150 3.509704 2.156940 3.491613 2.698490 5.760360 4.200485 6.494594 6.635284 6.181113 7.770958 7.251203 8.639014 8.419420 6.834803 6.653697 6.890423 6.514520 6.741398 6.554409 0.000000 5.052563 6.863167 6.052365 6.523688 2.395058 3.274771 5.962768 5.270637 2.223517 2.227985 1.082554 2.679360 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2.143738 3.395573 1.083973 2.153921 7.083557 5.360373 3.877530 4.996245 5.528600 5.326878 6.690416 6.827027 8.363893 7.399314 4.193809 7.915196 8.105377 6.684636 4.954762 2.481351 4.294749 0.000000 9.099042 10.653658 10.408137 11.297966 6.841856 7.777102 5.246496 8.848327 5.384308 6.694413 6.117557 4.181430 5.667742 7.967772 6.926090 8.944266 7.737728 10.269754 7.333292 8.263807 6.070926 8.451258 6.133689 8.482126 7.427204 3.865502 3.400284 3.402124 2.153682 2.153918 1.083571 6.758642 5.835535 3.239500 4.435990 4.330239 4.994852 5.870443 6.643854 8.276224 8.635907 5.235879 9.422478 9.475051 7.715863 4.308668 4.302730 2.484042 2.483077 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:5.2807,1.2421,1.0805;6.001,.2789,-1.7423;4.5962,-1.3802,-1.768;6.2068,-1.3382,-.3078;-.7835,-1.5571,1.5182;.6446,-1.731,-.2263;-3.984,.7715,-1.6144;-2.736,-3.8046,3.0293;.8844,1.3743,.4102;2.1551,.7175,.9195;.7893,.1344,1.3042;.4791,2.6828,1.0633;.5163,1.2927,-1.0593;3.0814,.0152,.0204;.2734,-1.1369,.7558;4.4052,.1699,.0062;-1.5287,-2.6716,.9988;5.3028,-.5695,-.954;-2.5369,-2.2485,-.0684;-2.1949,-3.2913,2.1515;-2.797,-.8994,-.2928;-3.1862,-3.2308,-.8142;-3.7165,-.5358,-1.2764;-4.1064,-2.852,-1.7894;-4.3773,-1.5084,-2.0251;-3.706,1.8138,-.7478;-3.0507,2.9197,-1.2827;-4.1339,1.8085,.5798;-2.8174,4.0332,-.478;-3.8836,2.9224,1.378;-3.2269,4.0368,.8547;2.6346,1.2401,1.7386;.4712,.3177,2.3225;-.6033,2.8222,.9998;.7698,2.7208,2.116;.9574,3.5222,.5496;-.5525,1.4858,-1.1827;1.0621,2.062,-1.613;.739,.3262,-1.5068;2.6656,-.6863,-.6904;-.8336,-3.3972,.5655;-2.2907,-.1406,.2852;-2.9809,-4.2802,-.6347;-4.6154,-3.61,-2.373;-5.0837,-1.1957,-2.7838;-2.7426,2.8944,-2.3208;-4.654,.9451,.9756;-2.3097,4.8957,-.894;-4.2138,2.921,2.4105;-3.0404,4.9017,1.4801; 0.1882554 0.0757386 0.0642148 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 -1928.47519725960 -1928.47519726 1 1.921750187668e+03 -1.093667675484e+04 3.881804445712e+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= 2.49D-14 Solved reduced A of dimension 957 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.399 25.012 320.669 8.113 8.811 254.174 417.921 39.652 478.810 5.916 11.443 433.953 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT238736S 2023-05-22T22:56:11.000 -101.57687 -24.72563 -24.71930 -24.71926 -19.20529 -19.18688 -19.14630 -14.33457 -10.44560 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23381 -10.22968 -10.22492 -10.22435 -10.22185 -10.21995 -10.20190 -10.20179 -10.20125 -10.20096 -10.19987 -10.19813 -10.19743 -10.19597 -10.19575 -10.18691 -10.18283 -9.49131 -7.25609 -7.24599 -7.24574 -1.32911 -1.24255 -1.23737 -1.14696 -1.10646 -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 -0.64981 -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 -0.48467 -0.48081 -0.47688 -0.47001 -0.46721 -0.45972 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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 0.405172 -0.073906 -0.147658 -0.070169 0.185988 -0.145248 0.041779 -0.236003 0.165813 -0.306047 -0.076399 -0.414956 -0.746715 0.036949 -0.881079 -0.278919 1.038903 0.403768 0.451355 -0.600843 1.030642 -0.378987 -1.132938 -0.097601 -0.593006 -0.320893 0.099309 -0.125239 -0.054960 -0.065536 -0.160725 0.175089 0.188129 0.199736 0.139151 0.154520 0.191154 0.156400 0.164209 0.196174 0.224961 0.172152 0.124841 0.137406 0.136493 0.141179 0.149981 0.131153 0.134266 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 0.405172 -0.073906 -0.147658 -0.070169 0.185988 -0.145248 0.041779 -0.236003 0.165813 -0.130958 0.111730 0.078452 -0.234953 0.233123 -0.881079 -0.278919 1.263864 0.403768 0.451355 -0.600843 1.202794 -0.254147 -1.132938 0.039804 -0.456513 -0.320893 0.240488 0.024741 0.076193 0.068730 -0.029568 0.00000 -1.16196113e+00 1.61314808e+00 -2.96901016e-01 3.11399216e+02 2.50124460e+01 3.20669053e+02 8.11347055e+00 8.81136183e+00 2.54173693e+02 -2.9995 -0.8273 -0.0007 0.0010 0.0014 2.4525 6.4200 11.6913 18.1704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2749 11.6879 18.1651 25.1726 35.0690 37.8447 46.2241 58.7068 61.3838 73.6932 80.7027 98.2908 104.3715 140.6523 163.0351 167.7852 188.8637 203.7622 210.1979 217.7599 225.0937 238.8285 257.9607 260.4914 277.3718 313.1752 328.0234 330.0194 351.5665 370.6776 380.4224 393.4805 410.4760 423.4841 427.8068 451.4784 463.2994 474.8212 486.2018 500.6617 525.8844 546.4825 565.1694 583.3198 602.3395 622.6749 624.4984 635.0108 649.5667 668.2493 676.8097 704.2598 709.0600 716.2956 748.5090 770.3075 783.8077 792.6462 810.0486 827.7082 846.6807 850.6109 866.5123 898.3151 908.9694 927.9672 934.7150 949.7150 966.0780 977.2114 982.7272 986.5180 991.0953 991.4801 1003.3389 1012.9909 1015.8993 1017.7852 1026.1316 1041.6195 1044.0955 1078.7910 1100.8288 1102.1621 1112.9928 1119.0716 1138.2653 1149.1154 1160.1615 1170.7878 1187.8301 1193.0548 1197.4944 1207.8172 1229.7093 1253.9100 1272.0065 1274.2900 1296.2386 1313.0587 1326.1590 1327.2003 1332.7848 1349.0087 1354.2929 1361.3289 1415.2202 1422.9976 1435.3167 1447.8164 1473.4597 1485.6522 1487.4202 1496.9212 1512.4639 1516.8755 1518.9242 1522.0356 1626.9859 1628.0223 1640.0002 1645.6801 1702.9653 1787.3041 2361.1183 3022.4291 3034.7155 3053.6944 3086.9154 3090.8216 3099.9381 3141.0328 3160.7105 3166.6021 3169.4871 3175.3998 3175.4088 3184.8965 3187.3176 3194.9976 3198.1805 3200.7043 3211.3428 3219.1813 6.4733 10.0198 8.3660 5.7961 5.4994 8.2764 13.4220 6.0936 5.1428 6.9468 4.3203 7.2780 7.3004 6.0849 4.6834 4.0540 3.5845 4.6291 5.8861 4.6932 1.3029 5.2182 2.1601 2.4673 5.6616 6.7265 5.3478 5.5792 4.5889 14.9014 5.3161 3.4476 4.7329 3.1009 4.7793 3.6614 4.0088 6.6277 5.3095 3.4975 3.4195 14.8460 5.3497 7.5846 6.5147 5.3925 8.6529 6.2063 7.9295 4.5751 4.9414 2.5315 2.0776 9.6855 3.1275 3.7436 1.9788 5.2461 1.9314 4.5159 1.2907 4.3093 4.9337 1.5723 1.4627 1.4686 1.7632 3.3836 3.3950 3.9136 1.5129 1.3565 1.4019 1.3537 1.2873 4.2731 5.8562 5.1130 1.4872 3.0855 2.0494 1.4619 1.5389 2.4492 1.7372 11.7903 4.0194 1.7199 2.9598 1.8207 1.1432 1.1944 1.1792 3.5020 3.1768 2.3587 3.7958 4.6419 2.0309 1.7527 1.3834 2.3180 2.1282 1.8565 1.4440 2.0144 1.5460 1.2747 1.3829 1.7832 2.7553 2.3252 1.0434 1.0573 1.0855 1.2336 1.8726 2.2574 5.9498 5.7086 6.1611 5.8048 7.3213 11.5089 12.6661 1.0352 1.0396 1.0823 1.1012 1.1010 1.1023 1.0978 1.0883 1.0859 1.0879 1.0891 1.0892 1.0923 1.0925 1.0943 1.0975 1.0955 1.0879 1.0899 0.0002 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 0.0733 0.0672 0.0753 0.1132 0.1532 0.1311 0.0389 0.1754 0.0847 0.0986 0.2566 0.3887 0.3390 0.3580 0.3342 1.2063 0.4533 0.3145 0.4698 0.3277 0.5154 0.4397 0.5070 0.8804 0.7395 0.5165 0.5572 2.6122 1.0068 1.5205 1.3926 1.2319 1.9883 1.4745 1.9713 1.2037 1.3336 0.7398 0.6154 2.9279 1.0324 1.3088 0.7163 1.9420 0.7467 1.8228 0.5452 1.8370 2.1826 0.7476 0.7120 0.7451 0.9076 1.7981 1.8669 2.2019 0.8609 0.7778 0.8113 0.7840 0.7635 2.5835 3.5610 3.1206 0.9226 1.9724 1.3163 1.0024 1.0988 1.7530 1.2679 8.6995 3.0683 1.3381 2.3472 1.4704 0.9503 1.0016 0.9963 3.0100 2.8304 2.1850 3.6186 4.4410 2.0106 1.7804 1.4335 2.4057 2.2273 1.9905 1.5604 2.1995 1.8243 1.5208 1.6786 2.2023 3.5245 3.0238 1.3600 1.3958 1.4631 1.6723 2.5455 3.0812 9.2793 8.9145 9.7634 9.2626 12.5097 21.6612 41.6035 5.5718 5.6409 5.9461 6.1827 6.1972 6.2408 6.3812 6.4057 6.4156 6.4391 6.4702 6.4705 6.5278 6.5392 6.5812 6.6138 6.6122 6.6100 6.6545 0.4003 0.2470 0.2550 0.8156 0.6408 0.3756 0.0634 2.3301 0.1904 0.9689 0.4672 1.8363 2.9081 1.2173 1.4323 0.8181 0.0409 0.2148 4.1340 0.5308 0.0725 2.2687 0.2679 1.1289 4.5780 1.3628 16.5463 2.6413 1.7155 0.2688 0.3557 9.3438 2.1963 1.4393 5.2332 3.8061 4.4503 2.2477 0.2128 15.2451 3.4081 1.6303 6.5720 0.4039 1.5417 1.3042 2.1177 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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/ CONF22 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 3204.7073749040 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 -0.0604507086 0.000000 3.068411 0.000000 3.931822 2.174067 0.000000 3.072980 2.171458 2.174455 0.000000 6.693413 7.747963 6.306467 7.228221 0.000000 5.660457 5.918497 4.256166 5.576706 2.261210 0.000000 9.660212 9.997963 8.847211 10.488655 5.047644 5.441780 0.000000 9.671341 10.760023 9.091373 9.858699 3.338722 5.131037 6.637927 0.000000 4.449113 5.658006 5.109740 6.016812 3.550004 3.178909 5.306967 6.840176 0.000000 3.173367 4.697688 4.193073 4.706223 3.764024 3.096751 6.641789 6.987423 1.518446 0.000000 4.631326 6.038453 5.120968 5.840918 2.319700 2.417267 5.631083 5.560621 1.531478 1.534042 0.000000 5.013063 6.643868 6.440035 7.131252 4.447198 4.601272 5.544676 7.502559 1.517508 2.586874 2.578401 0.000000 5.223096 5.619231 4.928691 6.314159 4.056419 3.138965 4.564335 7.299130 1.517087 2.632941 2.646147 2.537535 0.000000 2.732410 3.420582 2.727613 3.421629 4.433201 3.008019 7.291457 7.582022 2.612717 1.469604 2.629819 3.869839 3.062291 0.000000 5.553230 6.407029 5.011497 6.031373 1.369268 1.206321 5.233102 4.619752 2.607476 2.647011 1.477603 3.837563 3.042478 3.123009 0.000000 1.752223 2.369727 2.363685 2.370364 5.673773 4.220178 8.565538 8.713962 3.743062 2.489383 3.841958 4.779798 4.185675 1.332899 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4.337995 8.358727 2.519320 8.897546 1.393839 3.127576 2.420486 0.000000 9.469178 9.762663 8.369879 10.002711 4.177904 4.642175 1.376525 5.494101 5.259366 6.392870 5.235543 5.782452 4.615992 6.942389 4.517742 8.252604 3.811107 9.025137 2.404982 4.653843 1.394662 2.785329 0.000000 10.635575 10.581256 8.826157 10.528485 4.863976 5.125560 3.629762 5.099503 6.899821 7.699760 6.515910 7.732968 6.251513 7.947364 5.348056 9.208887 3.801437 9.718073 2.406086 4.401992 2.786884 1.393285 2.404163 0.000000 10.511321 10.534863 8.978106 10.723939 5.047071 5.338983 2.349674 5.789101 6.475041 7.503249 6.362197 7.119657 5.720748 7.882795 5.431440 9.169325 4.314161 9.784402 2.786349 5.038469 2.422629 2.419112 1.393989 1.390822 0.000000 9.188622 9.877776 8.953689 10.411211 5.003853 5.636032 1.383744 6.839141 4.754550 6.191530 5.219105 4.642297 4.265753 7.063603 5.177165 8.310450 5.283022 9.321046 4.281432 6.062273 2.897413 5.071781 2.408339 4.797382 3.621998 0.000000 8.821067 9.440196 8.786276 10.236295 5.746890 6.033198 2.365600 7.994305 4.553989 6.066314 5.403276 4.244973 3.926876 6.909195 5.626805 8.050694 6.227735 9.058900 5.333743 7.148591 3.953491 6.169854 3.519066 5.889294 4.681755 1.392351 0.000000 9.444882 10.509365 9.586104 10.845265 4.840731 6.000931 2.431525 6.281818 5.039837 6.391980 5.250265 4.719967 4.957500 7.455833 5.303808 8.713816 5.199430 9.851828 4.407920 5.677823 3.143513 5.313765 3.019144 5.228191 4.224479 1.394825 2.424247 0.000000 8.706253 9.667331 9.269836 10.503236 6.274738 6.728588 3.645682 8.587099 4.643455 6.137845 5.602218 3.881582 4.354499 7.154652 6.148570 8.205276 6.985400 9.346108 6.301241 7.806973 4.936112 7.281119 4.724517 7.126469 5.961142 2.405812 1.393481 2.793015 0.000000 9.321796 10.697142 10.015767 11.082009 5.449349 6.688166 3.686612 7.021087 5.105526 6.444980 5.441887 4.380617 5.287275 7.668520 5.843393 8.840968 6.081275 10.100562 5.535657 6.485290 4.310290 6.569161 4.362638 6.589794 5.608596 2.404081 2.788081 1.393029 2.411507 0.000000 8.957751 10.296625 9.870312 10.919618 6.140198 7.030235 4.163157 8.152157 4.918246 6.323660 5.617907 3.951199 5.020457 7.527606 6.247341 8.597861 6.921537 9.861339 6.390082 7.513139 5.086061 7.456890 5.068490 7.431013 6.353362 2.781932 2.418147 2.421440 1.394160 1.395373 0.000000 2.726727 4.936946 4.796890 4.857620 4.422239 4.080242 7.434278 7.480528 2.201340 1.083441 2.194556 2.680150 3.509704 2.156940 3.491613 2.698490 5.760360 4.200485 6.494594 6.635284 6.181113 7.770958 7.251203 8.639014 8.419420 6.834803 6.653697 6.890423 6.514520 6.741398 6.554409 0.000000 5.052563 6.863167 6.052365 6.523688 2.395058 3.274771 5.962768 5.270637 2.223517 2.227985 1.082554 2.679360 3.519864 3.493539 2.147083 4.567714 3.832525 5.904854 4.620704 4.490206 4.359206 5.983998 5.587253 6.921668 6.763511 5.395764 5.672010 5.144535 5.697570 5.161408 5.446294 2.423207 0.000000 6.093000 7.589743 7.235709 8.086830 4.413544 4.877711 4.740177 7.251343 2.158047 3.470616 3.042383 1.093226 2.798708 4.734540 4.062357 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5.242622 3.702852 6.928550 7.332855 6.120656 7.958475 6.593006 7.458573 4.733238 8.646842 2.713766 9.082407 2.155328 3.059228 3.402930 1.084173 3.869501 2.153984 3.400914 6.137986 7.229292 6.314762 8.316392 7.532746 8.452839 8.224291 6.465511 7.666038 8.405175 8.819858 6.280400 7.584556 5.984687 6.693405 2.613588 4.296363 0.000000 11.549971 11.323753 9.496860 11.249264 5.834279 5.983793 4.491242 5.723155 7.926954 8.683764 7.533476 8.795526 7.217819 8.838029 6.309136 10.065750 4.666588 10.470375 3.388927 5.141174 3.870495 2.148519 3.385443 1.083613 2.143493 5.734601 6.802485 6.189570 8.077209 7.568176 8.415395 9.643151 7.959169 8.297345 9.446154 9.511370 6.625027 8.061197 6.701741 8.024469 4.793930 4.950447 2.478371 0.000000 11.326834 11.230733 9.734797 11.559742 6.093386 6.296067 2.538976 6.790433 7.240484 8.353207 7.278292 7.796680 6.366061 8.717759 6.421101 9.984459 5.396715 10.565085 3.868852 6.090493 3.394379 3.409073 2.139407 2.165054 1.082739 3.885896 4.829365 4.608767 6.147634 5.976549 6.638121 9.271315 7.695593 7.108688 8.579646 8.358561 5.503279 7.053704 6.152332 8.043292 5.841918 4.281682 4.307494 2.493398 0.000000 8.869749 9.144707 8.510895 10.102458 6.196081 6.103585 2.558707 8.573218 4.787886 6.263098 5.764734 4.677239 3.844122 6.905817 5.900239 7.995609 6.593470 8.865440 5.618273 7.652695 4.302187 6.323407 3.715589 5.929894 4.705762 2.137773 1.083066 3.395269 2.167505 3.870865 3.409233 6.937534 6.207090 3.950722 5.661460 4.724747 2.841849 3.958526 4.402266 6.687972 7.180484 4.025729 7.373870 6.768851 4.735415 0.000000 9.939671 11.016286 9.924681 11.172179 4.640645 6.056431 2.680870 5.518667 5.583645 6.813148 5.513148 5.419983 5.567187 7.849429 5.353676 9.143854 4.779994 10.254509 3.971251 5.037505 2.908527 4.774486 2.853626 4.728920 3.885872 2.150211 3.401435 1.082916 3.875832 2.159892 3.407321 7.334320 5.336212 4.464558 5.819863 6.189580 4.666122 6.373561 5.969054 7.682041 5.798192 2.690731 5.717989 5.653592 4.347444 4.280091 0.000000 8.652274 9.544731 9.372400 10.570567 7.055990 7.286066 4.509123 9.553557 4.929851 6.378189 6.091462 4.062760 4.582053 7.329397 6.766609 8.260421 7.839507 9.371387 7.195388 8.735871 5.846637 8.174125 5.623799 8.003601 6.824020 3.386682 2.145922 3.876962 1.083960 3.396124 2.153381 6.688810 6.248004 3.286030 4.824307 3.826799 3.846926 4.462771 5.527277 7.480295 8.548817 5.172573 9.204075 8.935958 6.955008 2.495669 4.959747 0.000000 9.733064 11.338763 10.657168 11.580979 5.711060 7.224769 4.568716 6.913811 5.690723 6.902277 5.832673 4.888251 6.088050 8.208310 6.272118 9.361450 6.362401 10.680299 5.973339 6.537230 4.889901 7.021370 5.078369 7.139906 6.270618 3.385051 3.872036 2.143738 3.395573 1.083973 2.153921 7.083557 5.360373 3.877530 4.996245 5.528600 5.326878 6.690416 6.827027 8.363893 7.399314 4.193809 7.915196 8.105377 6.684636 4.954762 2.481351 4.294749 0.000000 9.099042 10.653658 10.408137 11.297966 6.841856 7.777102 5.246496 8.848327 5.384308 6.694413 6.117557 4.181430 5.667742 7.967772 6.926090 8.944266 7.737728 10.269754 7.333292 8.263807 6.070926 8.451258 6.133689 8.482126 7.427204 3.865502 3.400284 3.402124 2.153682 2.153918 1.083571 6.758642 5.835535 3.239500 4.435990 4.330239 4.994852 5.870443 6.643854 8.276224 8.635907 5.235879 9.422478 9.475051 7.715863 4.308668 4.302730 2.484042 2.483077 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:5.2807,1.2421,1.0805;6.001,.2789,-1.7423;4.5962,-1.3802,-1.768;6.2068,-1.3382,-.3078;-.7835,-1.5571,1.5182;.6446,-1.731,-.2263;-3.984,.7715,-1.6144;-2.736,-3.8046,3.0293;.8844,1.3743,.4102;2.1551,.7175,.9195;.7893,.1344,1.3042;.4791,2.6828,1.0633;.5163,1.2927,-1.0593;3.0814,.0152,.0204;.2734,-1.1369,.7558;4.4052,.1699,.0062;-1.5287,-2.6716,.9988;5.3028,-.5695,-.954;-2.5369,-2.2485,-.0684;-2.1949,-3.2913,2.1515;-2.797,-.8994,-.2928;-3.1862,-3.2308,-.8142;-3.7165,-.5358,-1.2764;-4.1064,-2.852,-1.7894;-4.3773,-1.5084,-2.0251;-3.706,1.8138,-.7478;-3.0507,2.9197,-1.2827;-4.1339,1.8085,.5798;-2.8174,4.0332,-.478;-3.8836,2.9224,1.378;-3.2269,4.0368,.8547;2.6346,1.2401,1.7386;.4712,.3177,2.3225;-.6033,2.8222,.9998;.7698,2.7208,2.116;.9574,3.5222,.5496;-.5525,1.4858,-1.1827;1.0621,2.062,-1.613;.739,.3262,-1.5068;2.6656,-.6863,-.6904;-.8336,-3.3972,.5655;-2.2907,-.1406,.2852;-2.9809,-4.2802,-.6347;-4.6154,-3.61,-2.373;-5.0837,-1.1957,-2.7838;-2.7426,2.8944,-2.3208;-4.654,.9451,.9756;-2.3097,4.8957,-.894;-4.2138,2.921,2.4105;-3.0404,4.9017,1.4801; 0.1882554 0.0757386 0.0642148 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= 804 801 802 804 804 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47519725988 -1928.47519725997 -0.000000000093 -1928.47519725950 0.000000000466 -1928.47519726 3 1.921750189167e+03 -1.093667675716e+04 3.881804446536e+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. PT3236.200S 2023-05-22T22:58:27.000 -101.57687 -24.72563 -24.71930 -24.71926 -19.20529 -19.18688 -19.14630 -14.33457 -10.44560 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23381 -10.22968 -10.22492 -10.22435 -10.22185 -10.21995 -10.20190 -10.20179 -10.20125 -10.20096 -10.19987 -10.19813 -10.19743 -10.19597 -10.19575 -10.18691 -10.18283 -9.49131 -7.25609 -7.24599 -7.24574 -1.32911 -1.24255 -1.23737 -1.14696 -1.10646 -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 -0.64981 -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 -0.48467 -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 0.27264 0.27339 0.27536 0.27596 0.28106 0.28181 0.28576 0.28854 0.29091 0.29212 0.29559 0.30027 0.30274 0.30633 0.30766 0.30916 0.31058 0.31414 0.31664 0.31937 0.32665 0.32984 0.33378 0.33437 0.33834 0.34136 0.34513 0.34608 0.34869 0.35135 0.35601 0.35902 0.36052 0.36309 0.36519 0.36689 0.37205 0.37582 0.37870 0.38192 0.38671 0.38967 0.39579 0.39619 0.39924 0.40654 0.40707 0.41161 0.41893 0.42271 0.42894 0.43647 0.43756 0.44808 0.45258 0.45781 0.46340 0.46643 0.46833 0.47729 0.48107 0.48837 0.49097 0.49467 0.50850 0.51334 0.51661 0.52302 0.52641 0.53164 0.53278 0.54215 0.54322 0.55164 0.56015 0.56066 0.56585 0.56873 0.57104 0.57644 0.57820 0.58145 0.58461 0.59069 0.59173 0.59702 0.60339 0.61012 0.61600 0.62636 0.62809 0.63016 0.63480 0.63777 0.64027 0.64514 0.64726 0.65339 0.65542 0.65733 0.66263 0.66611 0.67105 0.67312 0.67532 0.67779 0.68405 0.68495 0.68770 0.69190 0.69426 0.69641 0.70269 0.70577 0.70790 0.71441 0.71639 0.71859 0.72345 0.72658 0.73421 0.73893 0.73966 0.74523 0.75008 0.75377 0.75618 0.76254 0.76662 0.77336 0.77637 0.77894 0.78452 0.78867 0.79040 0.79557 0.80068 0.80851 0.81561 0.81812 0.82449 0.82768 0.83491 0.84104 0.84480 0.85094 0.86381 0.86993 0.87206 0.88268 0.88423 0.88954 0.89583 0.89915 0.90826 0.90985 0.91420 0.91628 0.92263 0.93691 0.94029 0.94270 0.95218 0.95695 0.95785 0.96999 0.97423 0.97675 0.98816 0.99509 0.99799 1.00258 1.01059 1.01595 1.02593 1.02781 1.03458 1.03870 1.04630 1.05395 1.05591 1.06105 1.06688 1.07183 1.07984 1.08696 1.09482 1.10349 1.10840 1.11617 1.11976 1.12968 1.13771 1.14336 1.14828 1.15523 1.16241 1.17614 1.18579 1.20124 1.21763 1.22594 1.24142 1.25946 1.27061 1.27962 1.28793 1.29572 1.29866 1.31195 1.32304 1.32698 1.33628 1.34471 1.35031 1.35889 1.37211 1.38725 1.39183 1.39654 1.40799 1.41026 1.41277 1.41895 1.42751 1.43115 1.43798 1.44457 1.45246 1.46542 1.46955 1.47631 1.47979 1.48612 1.48993 1.49351 1.50085 1.50223 1.50864 1.51027 1.51399 1.52259 1.53207 1.53420 1.54156 1.54410 1.54953 1.55428 1.55735 1.56148 1.56515 1.57162 1.57960 1.58339 1.58672 1.59445 1.60436 1.60482 1.60958 1.63065 1.63907 1.64680 1.65027 1.65861 1.66079 1.66217 1.67742 1.68228 1.69069 1.69383 1.69852 1.70318 1.70590 1.71261 1.72014 1.72821 1.74163 1.74584 1.75090 1.75644 1.75924 1.77224 1.77300 1.77672 1.78761 1.79056 1.80023 1.81494 1.82094 1.82272 1.82630 1.83518 1.84361 1.85525 1.86416 1.87835 1.88445 1.88990 1.90205 1.90321 1.90958 1.91459 1.91978 1.92681 1.92779 1.93179 1.93894 1.94237 1.94542 1.95262 1.96355 1.97017 1.97732 1.98240 1.99307 1.99798 2.00281 2.00679 2.01228 2.01898 2.03648 2.03937 2.05065 2.05840 2.06824 2.07257 2.07473 2.08578 2.08945 2.09138 2.09616 2.10177 2.10752 2.12060 2.13225 2.14744 2.17532 2.17962 2.18673 2.19171 2.20949 2.22701 2.22861 2.25529 2.26115 2.26674 2.28908 2.31462 2.32333 2.33124 2.33976 2.35525 2.36640 2.38879 2.39585 2.39986 2.40950 2.42099 2.42632 2.43505 2.43957 2.45931 2.47029 2.47818 2.49005 2.50004 2.50882 2.51733 2.53287 2.55030 2.57814 2.58678 2.59492 2.60584 2.61138 2.61765 2.63416 2.63803 2.64648 2.66388 2.66448 2.68097 2.68396 2.69823 2.70288 2.70631 2.71743 2.72173 2.72699 2.73417 2.74143 2.74600 2.74853 2.75379 2.76293 2.76908 2.77187 2.77545 2.78097 2.79681 2.80137 2.81627 2.82397 2.83353 2.84021 2.84188 2.84740 2.85002 2.85756 2.86427 2.86775 2.87887 2.88659 2.88810 2.89739 2.90253 2.90924 2.91599 2.92313 2.93221 2.94386 2.95772 2.96136 2.97185 2.98486 2.99379 2.99616 3.02665 3.03155 3.04628 3.06008 3.06167 3.07305 3.07678 3.08450 3.10977 3.11281 3.12058 3.12601 3.14348 3.16643 3.16799 3.18869 3.20290 3.21248 3.22423 3.25693 3.26451 3.27540 3.32166 3.33860 3.34707 3.36652 3.36995 3.38709 3.41667 3.42035 3.45010 3.50044 3.52511 3.53061 3.53829 3.55468 3.60114 3.60840 3.61019 3.63508 3.66432 3.67477 3.70306 3.70359 3.72199 3.73877 3.74326 3.75793 3.76282 3.77475 3.78187 3.79489 3.81238 3.82571 3.85336 3.88248 3.90706 3.92228 3.92749 3.97000 3.97310 4.00878 4.01972 4.02169 4.02630 4.05931 4.09266 4.10571 4.12182 4.13238 4.13779 4.16003 4.16341 4.16819 4.18137 4.19520 4.25668 4.29674 4.30647 4.52921 4.53522 4.62884 4.68980 4.82174 4.84392 4.91070 4.92685 5.11225 5.12135 5.14154 5.28361 5.41451 5.42652 5.65529 5.88956 5.89205 6.29988 6.33919 6.35905 6.37074 6.38559 6.40882 6.46020 6.72327 6.75734 9.79807 23.46929 23.59439 23.60970 23.62461 23.74787 23.77775 23.85293 23.87395 23.93234 23.93529 23.95091 23.95303 23.96839 23.98785 23.99573 24.05612 24.05920 24.07616 24.08530 24.17162 24.17593 24.19398 24.35076 25.86216 26.16097 26.61235 35.88058 49.91834 49.97006 50.01913 66.73716 66.75781 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 0.405172 -0.073906 -0.147658 -0.070169 0.185988 -0.145249 0.041779 -0.236003 0.165814 -0.306047 -0.076399 -0.414956 -0.746715 0.036949 -0.881079 -0.278919 1.038903 0.403768 0.451355 -0.600843 1.030642 -0.378987 -1.132938 -0.097601 -0.593006 -0.320893 0.099309 -0.125239 -0.054960 -0.065536 -0.160725 0.175089 0.188129 0.199736 0.139151 0.154520 0.191154 0.156400 0.164209 0.196174 0.224961 0.172152 0.124840 0.137406 0.136493 0.141179 0.149981 0.131153 0.134266 0.131157 -0.00000 -2.9534 4.1002 -0.7546 5.1092 -214.3343 -182.1628 -194.0797 -0.6347 14.5026 15.8693 -17.4753 14.6961 2.7792 -0.6347 14.5026 15.8693 -9.0365 35.3395 -57.8436 46.9578 6.5418 -13.3927 55.7203 55.2918 -59.2709 -66.0121 -14784.1264 -5186.8792 -2149.4182 98.6535 162.7841 -149.1717 286.4634 69.9343 223.6598 -3312.7839 -2667.9679 -1369.4324 290.4260 174.1366 -154.5344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 VALENTIN 2023-05-22T00:00:00.000 0 Wavefunction Lambdacyhalothrin/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4751973 RMSD=1.193e-09 Dipole=-0.4334168,-1.4115159,-1.3639368 Quadrupole=7.5625124,-6.4296586,-1.1328538,17.492743,-6.400882,2.2443564 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4332295248 2.6167850664 1.8129230696 0 -3.5480296819 5.044208938 0.1578752297 0 -1.419327637 4.7815262697 0.5131102975 0 -2.7625566741 5.1699202147 2.1783846028 0 1.3457848639 -0.7587253655 1.7094777815 0 0.9653047586 1.2660495859 0.77749499 0 2.2439956606 -2.4909868883 -2.945755646 0 3.9289753115 -1.9570660828 3.4525134635 0 -1.66344019 -0.2838260574 -0.1130388635 0 -2.0647929344 0.6672077957 1.0005724093 0 -0.8602843439 -0.2635248202 1.1907838884 0 -2.5396608801 -1.5051919811 -0.3212051587 0 -1.0588277052 0.252336985 -1.3969878433 0 -1.9164202445 2.1234942877 0.8703744552 0 0.5366784371 0.2179295379 1.1933498998 0 -2.8509631804 3.0224593637 1.1787736594 0 2.7603032268 -0.5290703112 1.5926129146 0 -2.643758132 4.506350702 1.0074057147 0 3.2947416816 -0.893677456 0.2084660425 0 3.3940343719 -1.3363443214 2.6429218242 0 2.4859019243 -1.570015268 -0.7005513897 0 4.5985590793 -0.5355984135 -0.1301012499 0 2.9923209195 -1.8872418423 -1.9607060617 0 5.0921206947 -0.8644465164 -1.3908540716 0 4.2965315186 -1.5403550598 -2.3098596968 0 1.0992490255 -3.2085273264 -2.6466948081 0 -0.027154153 -2.9493999748 -3.4230389659 0 1.0840966388 -4.2094116465 -1.6753360174 0 -1.1845623229 -3.6990474432 -3.2224778078 0 -0.0827939744 -4.943480334 -1.4752348691 0 -1.2189238916 -4.6932660396 -2.2457331417 0 -2.9319793925 0.3536115578 1.5693342065 0 -1.0195507481 -1.1079805751 1.8491541667 0 -1.9601284052 -2.320245658 -0.7627611702 0 -2.9740970746 -1.8605473258 0.616388597 0 -3.3597207989 -1.2662396431 -1.005144888 0 -0.5153808882 -0.5456100476 -1.9096098026 0 -1.8591930951 0.5926675861 -2.0601884701 0 -0.3715384271 1.0806893984 -1.2371891973 0 -0.976874916 2.506978413 0.4956983545 0 2.9697664161 0.5267960228 1.7893766841 0 1.4754126486 -1.8443122707 -0.4360164856 0 5.2247242927 -0.0098456972 0.5818900939 0 6.1048415713 -0.5896474704 -1.6612207417 0 4.6610866589 -1.7973856511 -3.296449293 0 0.0233081518 -2.1728453129 -4.1763307774 0 1.9734507204 -4.4064672926 -1.0897372201 0 -2.0613041033 -3.5000368367 -3.8280258194 0 -0.0982623493 -5.7212602566 -0.7203736109 0 -2.1214211021 -5.2718493021 -2.0880459453 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:-4.4332,2.6168,1.8129;-3.548,5.0442,.1579;-1.4193,4.7815,.5131;-2.7626,5.1699,2.1784;1.3458,-.7587,1.7095;.9653,1.266,.7775;2.244,-2.491,-2.9458;3.929,-1.9571,3.4525;-1.6634,-.2838,-.113;-2.0648,.6672,1.0006;-.8603,-.2635,1.1908;-2.5397,-1.5052,-.3212;-1.0588,.2523,-1.397;-1.9164,2.1235,.8704;.5367,.2179,1.1933;-2.851,3.0225,1.1788;2.7603,-.5291,1.5926;-2.6438,4.5064,1.0074;3.2947,-.8937,.2085;3.394,-1.3363,2.6429;2.4859,-1.57,-.7006;4.5986,-.5356,-.1301;2.9923,-1.8872,-1.9607;5.0921,-.8644,-1.3909;4.2965,-1.5404,-2.3099;1.0992,-3.2085,-2.6467;-.0272,-2.9494,-3.423;1.0841,-4.2094,-1.6753;-1.1846,-3.699,-3.2225;-.0828,-4.9435,-1.4752;-1.2189,-4.6933,-2.2457;-2.932,.3536,1.5693;-1.0196,-1.108,1.8492;-1.9601,-2.3202,-.7628;-2.9741,-1.8605,.6164;-3.3597,-1.2662,-1.0051;-.5154,-.5456,-1.9096;-1.8592,.5927,-2.0602;-.3715,1.0807,-1.2372;-.9769,2.507,.4957;2.9698,.5268,1.7894;1.4754,-1.8443,-.436;5.2247,-.0098,.5819;6.1048,-.5896,-1.6612;4.6611,-1.7974,-3.2964;.0233,-2.1728,-4.1763;1.9735,-4.4065,-1.0897;-2.0613,-3.5,-3.828;-.0983,-5.7213,-.7204;-2.1214,-5.2718,-2.088; 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/ CONF22 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 3204.7073749040 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 -0.0604507086 0.000000 3.068411 0.000000 3.931822 2.174067 0.000000 3.072980 2.171458 2.174455 0.000000 6.693413 7.747963 6.306467 7.228221 0.000000 5.660457 5.918497 4.256166 5.576706 2.261210 0.000000 9.660212 9.997963 8.847211 10.488655 5.047644 5.441780 0.000000 9.671341 10.760023 9.091373 9.858699 3.338722 5.131037 6.637927 0.000000 4.449113 5.658006 5.109740 6.016812 3.550004 3.178909 5.306967 6.840176 0.000000 3.173367 4.697688 4.193073 4.706223 3.764024 3.096751 6.641789 6.987423 1.518446 0.000000 4.631326 6.038453 5.120968 5.840918 2.319700 2.417267 5.631083 5.560621 1.531478 1.534042 0.000000 5.013063 6.643868 6.440035 7.131252 4.447198 4.601272 5.544676 7.502559 1.517508 2.586874 2.578401 0.000000 5.223096 5.619231 4.928691 6.314159 4.056419 3.138965 4.564335 7.299130 1.517087 2.632941 2.646147 2.537535 0.000000 2.732410 3.420582 2.727613 3.421629 4.433201 3.008019 7.291457 7.582022 2.612717 1.469604 2.629819 3.869839 3.062291 0.000000 5.553230 6.407029 5.011497 6.031373 1.369268 1.206321 5.233102 4.619752 2.607476 2.647011 1.477603 3.837563 3.042478 3.123009 0.000000 1.752223 2.369727 2.363685 2.370364 5.673773 4.220178 8.565538 8.713962 3.743062 2.489383 3.841958 4.779798 4.185675 1.332899 4.397922 0.000000 7.854416 8.539027 6.843762 7.957613 1.437797 2.666251 4.971165 2.619961 4.747515 5.006311 3.652483 5.718840 4.912644 5.424894 2.379480 6.653641 0.000000 2.724247 1.352295 1.348807 1.351158 6.643070 4.855692 9.406400 9.537040 5.016195 3.882559 5.095696 6.157490 5.137095 2.495156 5.342313 1.508057 7.409576 0.000000 8.638239 9.060054 7.383982 8.794240 2.463672 3.227149 3.688439 3.472303 5.005882 5.638121 4.315818 5.890225 4.779581 6.057859 3.132504 7.351688 1.527883 8.066250 0.000000 8.808075 9.750855 8.070495 8.969442 2.323852 4.018831 5.821435 1.151910 5.855012 6.042378 4.621566 6.635005 6.218743 6.581287 3.561111 7.755185 1.468487 8.559611 2.476366 0.000000 8.468839 8.994064 7.554196 9.014506 2.786808 3.541200 2.438780 4.413640 4.383662 5.348627 4.059683 5.040276 4.046122 5.957370 3.253165 7.287305 2.533272 8.133434 1.392109 3.472480 0.000000 9.761458 9.878466 8.056084 9.595211 3.743578 4.155743 4.158777 3.912038 6.267082 6.864796 5.622965 7.206304 5.850801 7.107509 4.337995 8.358727 2.519320 8.897546 1.393839 3.127576 2.420486 0.000000 9.469178 9.762663 8.369879 10.002711 4.177904 4.642175 1.376525 5.494101 5.259366 6.392870 5.235543 5.782452 4.615992 6.942389 4.517742 8.252604 3.811107 9.025137 2.404982 4.653843 1.394662 2.785329 0.000000 10.635575 10.581256 8.826157 10.528485 4.863976 5.125560 3.629762 5.099503 6.899821 7.699760 6.515910 7.732968 6.251513 7.947364 5.348056 9.208887 3.801437 9.718073 2.406086 4.401992 2.786884 1.393285 2.404163 0.000000 10.511321 10.534863 8.978106 10.723939 5.047071 5.338983 2.349674 5.789101 6.475041 7.503249 6.362197 7.119657 5.720748 7.882795 5.431440 9.169325 4.314161 9.784402 2.786349 5.038469 2.422629 2.419112 1.393989 1.390822 0.000000 9.188622 9.877776 8.953689 10.411211 5.003853 5.636032 1.383744 6.839141 4.754550 6.191530 5.219105 4.642297 4.265753 7.063603 5.177165 8.310450 5.283022 9.321046 4.281432 6.062273 2.897413 5.071781 2.408339 4.797382 3.621998 0.000000 8.821067 9.440196 8.786276 10.236295 5.746890 6.033198 2.365600 7.994305 4.553989 6.066314 5.403276 4.244973 3.926876 6.909195 5.626805 8.050694 6.227735 9.058900 5.333743 7.148591 3.953491 6.169854 3.519066 5.889294 4.681755 1.392351 0.000000 9.444882 10.509365 9.586104 10.845265 4.840731 6.000931 2.431525 6.281818 5.039837 6.391980 5.250265 4.719967 4.957500 7.455833 5.303808 8.713816 5.199430 9.851828 4.407920 5.677823 3.143513 5.313765 3.019144 5.228191 4.224479 1.394825 2.424247 0.000000 8.706253 9.667331 9.269836 10.503236 6.274738 6.728588 3.645682 8.587099 4.643455 6.137845 5.602218 3.881582 4.354499 7.154652 6.148570 8.205276 6.985400 9.346108 6.301241 7.806973 4.936112 7.281119 4.724517 7.126469 5.961142 2.405812 1.393481 2.793015 0.000000 9.321796 10.697142 10.015767 11.082009 5.449349 6.688166 3.686612 7.021087 5.105526 6.444980 5.441887 4.380617 5.287275 7.668520 5.843393 8.840968 6.081275 10.100562 5.535657 6.485290 4.310290 6.569161 4.362638 6.589794 5.608596 2.404081 2.788081 1.393029 2.411507 0.000000 8.957751 10.296625 9.870312 10.919618 6.140198 7.030235 4.163157 8.152157 4.918246 6.323660 5.617907 3.951199 5.020457 7.527606 6.247341 8.597861 6.921537 9.861339 6.390082 7.513139 5.086061 7.456890 5.068490 7.431013 6.353362 2.781932 2.418147 2.421440 1.394160 1.395373 0.000000 2.726727 4.936946 4.796890 4.857620 4.422239 4.080242 7.434278 7.480528 2.201340 1.083441 2.194556 2.680150 3.509704 2.156940 3.491613 2.698490 5.760360 4.200485 6.494594 6.635284 6.181113 7.770958 7.251203 8.639014 8.419420 6.834803 6.653697 6.890423 6.514520 6.741398 6.554409 0.000000 5.052563 6.863167 6.052365 6.523688 2.395058 3.274771 5.962768 5.270637 2.223517 2.227985 1.082554 2.679360 3.519864 3.493539 2.147083 4.567714 3.832525 5.904854 4.620704 4.490206 4.359206 5.983998 5.587253 6.921668 6.763511 5.395764 5.672010 5.144535 5.697570 5.161408 5.446294 2.423207 0.000000 6.093000 7.589743 7.235709 8.086830 4.413544 4.877711 4.740177 7.251343 2.158047 3.470616 3.042383 1.093226 2.798708 4.734540 4.062357 5.753924 5.571227 7.085426 5.531007 6.421355 4.509313 6.826537 5.113640 7.228283 6.492113 3.701086 3.348030 3.697167 2.924518 3.303538 2.894791 3.678679 3.029253 0.000000 4.858731 6.943723 6.822398 7.205002 4.590233 5.031943 6.349395 7.463600 2.176221 2.713665 2.710833 1.092746 3.490877 4.129864 4.120497 4.916828 5.967344 6.387441 6.356066 6.703337 5.624085 7.723850 6.499252 8.371685 7.843946 5.390446 5.117328 5.219013 4.617295 4.715824 4.392797 2.410888 2.430292 1.772430 0.000000 4.916483 6.419489 6.530367 7.205249 5.456054 5.319412 6.055379 8.571642 2.153685 3.072126 3.474870 1.094244 2.784551 4.134125 4.713604 4.839553 6.689279 6.155141 6.774476 7.676361 5.861430 8.039512 6.453462 8.470173 7.771462 5.133184 4.448060 5.372051 3.945432 4.947861 4.226888 3.071616 3.694383 1.768767 1.769542 0.000000 6.261592 6.687117 5.921577 7.377587 4.075187 3.563015 3.531607 7.106115 2.148078 3.512943 3.132247 2.746186 1.093085 4.100651 3.364250 5.265375 4.795409 6.209773 4.373149 6.052630 3.393954 5.414714 3.755870 5.640464 4.929931 3.200227 2.882193 4.004579 3.480746 4.440391 4.220308 4.330312 3.833895 2.559666 3.762315 3.070445 0.000000 5.071855 5.252447 4.935776 6.303397 5.129184 4.060010 5.208581 8.390108 2.144284 3.068564 3.507094 2.808579 1.093730 3.306797 4.057849 4.168737 5.995081 5.034143 5.824007 7.310043 5.040403 6.833797 5.449499 7.133860 6.519591 4.852366 4.214258 5.645443 4.497206 5.843518 5.327801 3.792289 4.345131 3.190387 3.798070 2.611558 1.767535 0.000000 5.306610 5.267427 4.225826 5.839942 3.874983 2.424966 4.745218 7.050935 2.189664 2.836486 2.817949 3.496650 1.088150 2.813526 2.734361 3.969244 4.517470 4.683625 4.407908 5.922571 3.934359 5.342275 4.543968 5.801615 5.459979 4.748400 4.597625 5.504182 5.239109 6.035782 5.922312 3.867955 3.838712 3.783525 4.342803 3.806725 1.765698 1.768788 0.000000 3.700476 3.628016 2.317247 3.620960 4.187222 2.321934 6.870027 7.262081 2.937775 2.196183 2.858745 4.382595 2.944891 1.081752 2.831485 2.060223 4.938351 2.652892 5.467511 6.203753 5.481215 6.382348 6.410742 7.194324 7.215323 6.844847 6.784581 7.353291 7.237591 7.758434 7.708278 3.100341 3.860258 5.084545 4.804034 4.708254 3.913666 3.312949 2.324571 0.000000 7.692396 8.096325 6.244656 7.387114 2.072743 2.363952 5.661734 3.139375 5.073746 5.097913 3.956287 6.239978 5.143716 5.221957 2.523998 6.362552 1.094278 6.925315 2.150031 2.092805 3.290970 2.732406 4.459956 4.068638 4.778824 6.093456 6.945124 6.163737 7.761114 7.063975 7.815132 5.908385 4.311696 6.238823 6.511899 7.147499 5.194113 6.175949 4.542160 4.601163 0.000000 7.737646 8.546309 7.292606 8.602031 2.407997 3.377450 2.703276 4.599277 3.520203 4.572152 3.255894 4.031005 3.426628 5.380955 2.790860 6.708990 2.737908 7.705969 2.151516 3.663196 1.079957 3.400053 2.151170 3.866837 3.400351 2.624820 3.521538 2.698655 4.275497 3.621164 4.318687 5.317650 3.462518 3.483707 4.572303 4.902713 2.796670 4.438063 3.550879 5.080899 3.578774 0.000000 10.084181 10.133335 8.191789 9.652742 4.108339 4.450711 5.242622 3.702852 6.928550 7.332855 6.120656 7.958475 6.593006 7.458573 4.733238 8.646842 2.713766 9.082407 2.155328 3.059228 3.402930 1.084173 3.869501 2.153984 3.400914 6.137986 7.229292 6.314762 8.316392 7.532746 8.452839 8.224291 6.465511 7.666038 8.405175 8.819858 6.280400 7.584556 5.984687 6.693405 2.613588 4.296363 0.000000 11.549971 11.323753 9.496860 11.249264 5.834279 5.983793 4.491242 5.723155 7.926954 8.683764 7.533476 8.795526 7.217819 8.838029 6.309136 10.065750 4.666588 10.470375 3.388927 5.141174 3.870495 2.148519 3.385443 1.083613 2.143493 5.734601 6.802485 6.189570 8.077209 7.568176 8.415395 9.643151 7.959169 8.297345 9.446154 9.511370 6.625027 8.061197 6.701741 8.024469 4.793930 4.950447 2.478371 0.000000 11.326834 11.230733 9.734797 11.559742 6.093386 6.296067 2.538976 6.790433 7.240484 8.353207 7.278292 7.796680 6.366061 8.717759 6.421101 9.984459 5.396715 10.565085 3.868852 6.090493 3.394379 3.409073 2.139407 2.165054 1.082739 3.885896 4.829365 4.608767 6.147634 5.976549 6.638121 9.271315 7.695593 7.108688 8.579646 8.358561 5.503279 7.053704 6.152332 8.043292 5.841918 4.281682 4.307494 2.493398 0.000000 8.869749 9.144707 8.510895 10.102458 6.196081 6.103585 2.558707 8.573218 4.787886 6.263098 5.764734 4.677239 3.844122 6.905817 5.900239 7.995609 6.593470 8.865440 5.618273 7.652695 4.302187 6.323407 3.715589 5.929894 4.705762 2.137773 1.083066 3.395269 2.167505 3.870865 3.409233 6.937534 6.207090 3.950722 5.661460 4.724747 2.841849 3.958526 4.402266 6.687972 7.180484 4.025729 7.373870 6.768851 4.735415 0.000000 9.939671 11.016286 9.924681 11.172179 4.640645 6.056431 2.680870 5.518667 5.583645 6.813148 5.513148 5.419983 5.567187 7.849429 5.353676 9.143854 4.779994 10.254509 3.971251 5.037505 2.908527 4.774486 2.853626 4.728920 3.885872 2.150211 3.401435 1.082916 3.875832 2.159892 3.407321 7.334320 5.336212 4.464558 5.819863 6.189580 4.666122 6.373561 5.969054 7.682041 5.798192 2.690731 5.717989 5.653592 4.347444 4.280091 0.000000 8.652274 9.544731 9.372400 10.570567 7.055990 7.286066 4.509123 9.553557 4.929851 6.378189 6.091462 4.062760 4.582053 7.329397 6.766609 8.260421 7.839507 9.371387 7.195388 8.735871 5.846637 8.174125 5.623799 8.003601 6.824020 3.386682 2.145922 3.876962 1.083960 3.396124 2.153381 6.688810 6.248004 3.286030 4.824307 3.826799 3.846926 4.462771 5.527277 7.480295 8.548817 5.172573 9.204075 8.935958 6.955008 2.495669 4.959747 0.000000 9.733064 11.338763 10.657168 11.580979 5.711060 7.224769 4.568716 6.913811 5.690723 6.902277 5.832673 4.888251 6.088050 8.208310 6.272118 9.361450 6.362401 10.680299 5.973339 6.537230 4.889901 7.021370 5.078369 7.139906 6.270618 3.385051 3.872036 2.143738 3.395573 1.083973 2.153921 7.083557 5.360373 3.877530 4.996245 5.528600 5.326878 6.690416 6.827027 8.363893 7.399314 4.193809 7.915196 8.105377 6.684636 4.954762 2.481351 4.294749 0.000000 9.099042 10.653658 10.408137 11.297966 6.841856 7.777102 5.246496 8.848327 5.384308 6.694413 6.117557 4.181430 5.667742 7.967772 6.926090 8.944266 7.737728 10.269754 7.333292 8.263807 6.070926 8.451258 6.133689 8.482126 7.427204 3.865502 3.400284 3.402124 2.153682 2.153918 1.083571 6.758642 5.835535 3.239500 4.435990 4.330239 4.994852 5.870443 6.643854 8.276224 8.635907 5.235879 9.422478 9.475051 7.715863 4.308668 4.302730 2.484042 2.483077 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:5.2807,1.2421,1.0805;6.001,.2789,-1.7423;4.5962,-1.3802,-1.768;6.2068,-1.3382,-.3078;-.7835,-1.5571,1.5182;.6446,-1.731,-.2263;-3.984,.7715,-1.6144;-2.736,-3.8046,3.0293;.8844,1.3743,.4102;2.1551,.7175,.9195;.7893,.1344,1.3042;.4791,2.6828,1.0633;.5163,1.2927,-1.0593;3.0814,.0152,.0204;.2734,-1.1369,.7558;4.4052,.1699,.0062;-1.5287,-2.6716,.9988;5.3028,-.5695,-.954;-2.5369,-2.2485,-.0684;-2.1949,-3.2913,2.1515;-2.797,-.8994,-.2928;-3.1862,-3.2308,-.8142;-3.7165,-.5358,-1.2764;-4.1064,-2.852,-1.7894;-4.3773,-1.5084,-2.0251;-3.706,1.8138,-.7478;-3.0507,2.9197,-1.2827;-4.1339,1.8085,.5798;-2.8174,4.0332,-.478;-3.8836,2.9224,1.378;-3.2269,4.0368,.8547;2.6346,1.2401,1.7386;.4712,.3177,2.3225;-.6033,2.8222,.9998;.7698,2.7208,2.116;.9574,3.5222,.5496;-.5525,1.4858,-1.1827;1.0621,2.062,-1.613;.739,.3262,-1.5068;2.6656,-.6863,-.6904;-.8336,-3.3972,.5655;-2.2907,-.1406,.2852;-2.9809,-4.2802,-.6347;-4.6154,-3.61,-2.373;-5.0837,-1.1957,-2.7838;-2.7426,2.8944,-2.3208;-4.654,.9451,.9756;-2.3097,4.8957,-.894;-4.2138,2.921,2.4105;-3.0404,4.9017,1.4801; 0.1882554 0.0757386 0.0642148 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= 804 801 802 804 804 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47519725987 -1928.47519725979 0.000000000085 -1928.47519725967 0.000000000116 -1928.47519726 3 1.921750189166e+03 -1.093667675716e+04 3.881804446536e+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 0.36211 116 118 0.56839 -1928.30502106 2 Singlet-A 4.8254 256.94 0.0175 0.000 116 117 0.58132 116 118 -0.35688 116 119 0.11203 116 121 0.10510 3 Singlet-A 4.9631 249.81 0.0899 0.000 112 119 -0.11547 113 118 -0.10336 116 117 -0.10469 116 119 0.48004 116 120 0.43401 4 Singlet-A 5.0137 247.29 0.0982 0.000 112 119 -0.14788 116 119 -0.46322 116 120 0.46329 5 Singlet-A 5.3160 233.23 0.0012 0.000 116 117 -0.10182 116 121 0.67509 6 Singlet-A 5.4455 227.68 0.0129 0.000 112 119 0.17368 114 117 0.31016 114 118 0.46975 114 120 -0.12284 116 120 0.19911 116 122 0.15602 7 Singlet-A 5.4506 227.47 0.1583 0.000 115 117 0.61500 115 121 0.28704 8 Singlet-A 5.5022 225.34 0.0041 0.000 112 118 0.13573 112 119 -0.18316 113 118 -0.12385 113 119 0.11294 114 119 0.15020 116 122 0.58899 9 Singlet-A 5.5990 221.44 0.0145 0.000 111 117 0.14610 111 121 0.10262 112 120 0.12181 113 117 0.32553 113 119 0.24051 114 117 -0.32268 114 120 -0.30355 116 118 -0.10348 10 Singlet-A 5.6650 218.86 0.0412 0.000 110 117 0.10468 111 117 0.19450 111 121 0.14001 112 117 -0.11111 113 117 0.10204 113 119 -0.20429 114 117 -0.23986 114 118 0.19608 114 119 0.13430 114 120 0.23989 115 118 0.32459 PT95528.200S 2023-05-23T00:04:50.000 -101.57687 -24.72563 -24.71930 -24.71926 -19.20529 -19.18688 -19.14630 -14.33457 -10.44560 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23381 -10.22968 -10.22492 -10.22435 -10.22185 -10.21995 -10.20190 -10.20179 -10.20125 -10.20096 -10.19987 -10.19813 -10.19743 -10.19597 -10.19575 -10.18691 -10.18283 -9.49131 -7.25609 -7.24599 -7.24574 -1.32911 -1.24255 -1.23737 -1.14696 -1.10646 -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 -0.64981 -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 -0.48467 -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 -0.05301 -0.04996 -0.04249 -0.03680 -0.03279 -0.02344 -0.01705 -0.01009 -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 0.04125 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 0.09413 0.09757 0.09936 0.10352 0.10570 0.10925 0.11150 0.11321 0.11402 0.11543 0.11774 0.12141 0.12333 0.12485 0.13146 0.13280 0.13489 0.13636 0.13742 0.14067 0.14128 0.14482 0.14635 0.14781 0.14893 0.15274 0.15445 0.15756 0.15833 0.16281 0.16348 0.16448 0.16735 0.17009 0.17121 0.17465 0.17987 0.18089 0.18218 0.18458 0.18627 0.18771 0.18921 0.19231 0.19354 0.19456 0.19866 0.19961 0.20265 0.20429 0.20641 0.20674 0.20914 0.21370 0.21559 0.21681 0.21890 0.21953 0.22236 0.22370 0.22711 0.22953 0.23066 0.23349 0.23593 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 0.27264 0.27339 0.27536 0.27596 0.28106 0.28181 0.28576 0.28854 0.29091 0.29212 0.29559 0.30027 0.30274 0.30633 0.30766 0.30916 0.31058 0.31414 0.31664 0.31937 0.32665 0.32984 0.33378 0.33437 0.33834 0.34136 0.34513 0.34608 0.34869 0.35135 0.35601 0.35902 0.36052 0.36309 0.36519 0.36689 0.37205 0.37582 0.37870 0.38192 0.38671 0.38967 0.39579 0.39619 0.39924 0.40654 0.40707 0.41161 0.41893 0.42271 0.42894 0.43647 0.43756 0.44808 0.45258 0.45781 0.46340 0.46643 0.46833 0.47729 0.48107 0.48837 0.49097 0.49467 0.50850 0.51334 0.51661 0.52302 0.52641 0.53164 0.53278 0.54215 0.54322 0.55164 0.56015 0.56066 0.56585 0.56873 0.57104 0.57644 0.57820 0.58145 0.58461 0.59069 0.59173 0.59702 0.60339 0.61012 0.61600 0.62636 0.62809 0.63016 0.63480 0.63777 0.64027 0.64514 0.64726 0.65339 0.65542 0.65733 0.66263 0.66611 0.67105 0.67312 0.67532 0.67779 0.68405 0.68495 0.68770 0.69190 0.69426 0.69641 0.70269 0.70577 0.70790 0.71441 0.71639 0.71859 0.72345 0.72658 0.73421 0.73893 0.73966 0.74523 0.75008 0.75377 0.75618 0.76254 0.76662 0.77336 0.77637 0.77894 0.78452 0.78867 0.79040 0.79557 0.80068 0.80851 0.81561 0.81812 0.82449 0.82768 0.83491 0.84104 0.84480 0.85094 0.86381 0.86993 0.87206 0.88268 0.88423 0.88954 0.89583 0.89915 0.90826 0.90985 0.91420 0.91628 0.92263 0.93691 0.94029 0.94270 0.95218 0.95695 0.95785 0.96999 0.97423 0.97675 0.98816 0.99509 0.99799 1.00258 1.01059 1.01595 1.02593 1.02781 1.03458 1.03870 1.04630 1.05395 1.05591 1.06105 1.06688 1.07183 1.07984 1.08696 1.09482 1.10349 1.10840 1.11617 1.11976 1.12968 1.13771 1.14336 1.14828 1.15523 1.16241 1.17614 1.18579 1.20124 1.21763 1.22594 1.24142 1.25946 1.27061 1.27962 1.28793 1.29572 1.29866 1.31195 1.32304 1.32698 1.33628 1.34471 1.35031 1.35889 1.37211 1.38725 1.39183 1.39654 1.40799 1.41026 1.41277 1.41895 1.42751 1.43115 1.43798 1.44457 1.45246 1.46542 1.46955 1.47631 1.47979 1.48612 1.48993 1.49351 1.50085 1.50223 1.50864 1.51027 1.51399 1.52259 1.53207 1.53420 1.54156 1.54410 1.54953 1.55428 1.55735 1.56148 1.56515 1.57162 1.57960 1.58339 1.58672 1.59445 1.60436 1.60482 1.60958 1.63065 1.63907 1.64680 1.65027 1.65861 1.66079 1.66217 1.67742 1.68228 1.69069 1.69383 1.69852 1.70318 1.70590 1.71261 1.72014 1.72821 1.74163 1.74584 1.75090 1.75644 1.75924 1.77224 1.77300 1.77672 1.78761 1.79056 1.80023 1.81494 1.82094 1.82272 1.82630 1.83518 1.84361 1.85525 1.86416 1.87835 1.88445 1.88990 1.90205 1.90321 1.90958 1.91459 1.91978 1.92681 1.92779 1.93179 1.93894 1.94237 1.94542 1.95262 1.96355 1.97017 1.97732 1.98240 1.99307 1.99798 2.00281 2.00679 2.01228 2.01898 2.03648 2.03937 2.05065 2.05840 2.06824 2.07257 2.07473 2.08578 2.08945 2.09138 2.09616 2.10177 2.10752 2.12060 2.13225 2.14744 2.17532 2.17962 2.18673 2.19171 2.20949 2.22701 2.22861 2.25529 2.26115 2.26674 2.28908 2.31462 2.32333 2.33124 2.33976 2.35525 2.36640 2.38879 2.39585 2.39986 2.40950 2.42099 2.42632 2.43505 2.43957 2.45931 2.47029 2.47818 2.49005 2.50004 2.50882 2.51733 2.53287 2.55030 2.57814 2.58678 2.59492 2.60584 2.61138 2.61765 2.63416 2.63803 2.64648 2.66388 2.66448 2.68097 2.68396 2.69823 2.70288 2.70631 2.71743 2.72173 2.72699 2.73417 2.74143 2.74600 2.74853 2.75379 2.76293 2.76908 2.77187 2.77545 2.78097 2.79681 2.80137 2.81627 2.82397 2.83353 2.84021 2.84188 2.84740 2.85002 2.85756 2.86427 2.86775 2.87887 2.88659 2.88810 2.89739 2.90253 2.90924 2.91599 2.92313 2.93221 2.94386 2.95772 2.96136 2.97185 2.98486 2.99379 2.99616 3.02665 3.03155 3.04628 3.06008 3.06167 3.07305 3.07678 3.08450 3.10977 3.11281 3.12058 3.12601 3.14348 3.16643 3.16799 3.18869 3.20290 3.21248 3.22423 3.25693 3.26451 3.27540 3.32166 3.33860 3.34707 3.36652 3.36995 3.38709 3.41667 3.42035 3.45010 3.50044 3.52511 3.53061 3.53829 3.55468 3.60114 3.60840 3.61019 3.63508 3.66432 3.67477 3.70306 3.70359 3.72199 3.73877 3.74326 3.75793 3.76282 3.77475 3.78187 3.79489 3.81238 3.82571 3.85336 3.88248 3.90706 3.92228 3.92749 3.97000 3.97310 4.00878 4.01972 4.02169 4.02630 4.05931 4.09266 4.10571 4.12182 4.13238 4.13779 4.16003 4.16341 4.16819 4.18137 4.19520 4.25668 4.29674 4.30647 4.52921 4.53522 4.62884 4.68980 4.82174 4.84392 4.91070 4.92685 5.11225 5.12135 5.14154 5.28361 5.41451 5.42652 5.65529 5.88956 5.89205 6.29988 6.33919 6.35905 6.37074 6.38559 6.40882 6.46020 6.72327 6.75734 9.79807 23.46929 23.59439 23.60970 23.62461 23.74787 23.77775 23.85293 23.87395 23.93234 23.93529 23.95091 23.95303 23.96839 23.98785 23.99573 24.05612 24.05920 24.07616 24.08530 24.17162 24.17593 24.19398 24.35076 25.86216 26.16097 26.61235 35.88058 49.91834 49.97006 50.01913 66.73716 66.75781 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 0.405172 -0.073906 -0.147658 -0.070169 0.185988 -0.145249 0.041779 -0.236003 0.165814 -0.306047 -0.076399 -0.414956 -0.746715 0.036949 -0.881079 -0.278919 1.038903 0.403768 0.451355 -0.600843 1.030642 -0.378987 -1.132938 -0.097601 -0.593006 -0.320893 0.099309 -0.125239 -0.054960 -0.065536 -0.160725 0.175089 0.188129 0.199736 0.139151 0.154520 0.191154 0.156400 0.164209 0.196174 0.224961 0.172152 0.124840 0.137406 0.136493 0.141179 0.149981 0.131153 0.134266 0.131157 -0.00000 -2.9534 4.1002 -0.7546 5.1092 -214.3343 -182.1628 -194.0797 -0.6347 14.5026 15.8693 -17.4753 14.6961 2.7792 -0.6347 14.5026 15.8693 -9.0365 35.3395 -57.8436 46.9578 6.5418 -13.3927 55.7203 55.2918 -59.2709 -66.0121 -14784.1264 -5186.8792 -2149.4182 98.6535 162.7841 -149.1717 286.4634 69.9343 223.6598 -3312.7839 -2667.9679 -1369.4324 290.4260 174.1366 -154.5344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 VALENTIN 2023-05-23T00:00:00.000 0 Electronic spectrum Lambdacyhalothrin/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4751973 RMSD=1.197e-09 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4332295248 2.6167850664 1.8129230696 0 -3.5480296819 5.044208938 0.1578752297 0 -1.419327637 4.7815262697 0.5131102975 0 -2.7625566741 5.1699202147 2.1783846028 0 1.3457848639 -0.7587253655 1.7094777815 0 0.9653047586 1.2660495859 0.77749499 0 2.2439956606 -2.4909868883 -2.945755646 0 3.9289753115 -1.9570660828 3.4525134635 0 -1.66344019 -0.2838260574 -0.1130388635 0 -2.0647929344 0.6672077957 1.0005724093 0 -0.8602843439 -0.2635248202 1.1907838884 0 -2.5396608801 -1.5051919811 -0.3212051587 0 -1.0588277052 0.252336985 -1.3969878433 0 -1.9164202445 2.1234942877 0.8703744552 0 0.5366784371 0.2179295379 1.1933498998 0 -2.8509631804 3.0224593637 1.1787736594 0 2.7603032268 -0.5290703112 1.5926129146 0 -2.643758132 4.506350702 1.0074057147 0 3.2947416816 -0.893677456 0.2084660425 0 3.3940343719 -1.3363443214 2.6429218242 0 2.4859019243 -1.570015268 -0.7005513897 0 4.5985590793 -0.5355984135 -0.1301012499 0 2.9923209195 -1.8872418423 -1.9607060617 0 5.0921206947 -0.8644465164 -1.3908540716 0 4.2965315186 -1.5403550598 -2.3098596968 0 1.0992490255 -3.2085273264 -2.6466948081 0 -0.027154153 -2.9493999748 -3.4230389659 0 1.0840966388 -4.2094116465 -1.6753360174 0 -1.1845623229 -3.6990474432 -3.2224778078 0 -0.0827939744 -4.943480334 -1.4752348691 0 -1.2189238916 -4.6932660396 -2.2457331417 0 -2.9319793925 0.3536115578 1.5693342065 0 -1.0195507481 -1.1079805751 1.8491541667 0 -1.9601284052 -2.320245658 -0.7627611702 0 -2.9740970746 -1.8605473258 0.616388597 0 -3.3597207989 -1.2662396431 -1.005144888 0 -0.5153808882 -0.5456100476 -1.9096098026 0 -1.8591930951 0.5926675861 -2.0601884701 0 -0.3715384271 1.0806893984 -1.2371891973 0 -0.976874916 2.506978413 0.4956983545 0 2.9697664161 0.5267960228 1.7893766841 0 1.4754126486 -1.8443122707 -0.4360164856 0 5.2247242927 -0.0098456972 0.5818900939 0 6.1048415713 -0.5896474704 -1.6612207417 0 4.6610866589 -1.7973856511 -3.296449293 0 0.0233081518 -2.1728453129 -4.1763307774 0 1.9734507204 -4.4064672926 -1.0897372201 0 -2.0613041033 -3.5000368367 -3.8280258194 0 -0.0982623493 -5.7212602566 -0.7203736109 0 -2.1214211021 -5.2718493021 -2.0880459453 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:-4.4332,2.6168,1.8129;-3.548,5.0442,.1579;-1.4193,4.7815,.5131;-2.7626,5.1699,2.1784;1.3458,-.7587,1.7095;.9653,1.266,.7775;2.244,-2.491,-2.9458;3.929,-1.9571,3.4525;-1.6634,-.2838,-.113;-2.0648,.6672,1.0006;-.8603,-.2635,1.1908;-2.5397,-1.5052,-.3212;-1.0588,.2523,-1.397;-1.9164,2.1235,.8704;.5367,.2179,1.1933;-2.851,3.0225,1.1788;2.7603,-.5291,1.5926;-2.6438,4.5064,1.0074;3.2947,-.8937,.2085;3.394,-1.3363,2.6429;2.4859,-1.57,-.7006;4.5986,-.5356,-.1301;2.9923,-1.8872,-1.9607;5.0921,-.8644,-1.3909;4.2965,-1.5404,-2.3099;1.0992,-3.2085,-2.6467;-.0272,-2.9494,-3.423;1.0841,-4.2094,-1.6753;-1.1846,-3.699,-3.2225;-.0828,-4.9435,-1.4752;-1.2189,-4.6933,-2.2457;-2.932,.3536,1.5693;-1.0196,-1.108,1.8492;-1.9601,-2.3202,-.7628;-2.9741,-1.8605,.6164;-3.3597,-1.2662,-1.0051;-.5154,-.5456,-1.9096;-1.8592,.5927,-2.0602;-.3715,1.0807,-1.2372;-.9769,2.507,.4957;2.9698,.5268,1.7894;1.4754,-1.8443,-.436;5.2247,-.0098,.5819;6.1048,-.5896,-1.6612;4.6611,-1.7974,-3.2964;.0233,-2.1728,-4.1763;1.9735,-4.4065,-1.0897;-2.0613,-3.5,-3.828;-.0983,-5.7213,-.7204;-2.1214,-5.2718,-2.088; 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/ CONF22 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 3204.7073749040 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 -0.0604507086 0.000000 3.068411 0.000000 3.931822 2.174067 0.000000 3.072980 2.171458 2.174455 0.000000 6.693413 7.747963 6.306467 7.228221 0.000000 5.660457 5.918497 4.256166 5.576706 2.261210 0.000000 9.660212 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7.967772 6.926090 8.944266 7.737728 10.269754 7.333292 8.263807 6.070926 8.451258 6.133689 8.482126 7.427204 3.865502 3.400284 3.402124 2.153682 2.153918 1.083571 6.758642 5.835535 3.239500 4.435990 4.330239 4.994852 5.870443 6.643854 8.276224 8.635907 5.235879 9.422478 9.475051 7.715863 4.308668 4.302730 2.484042 2.483077 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:5.2807,1.2421,1.0805;6.001,.2789,-1.7423;4.5962,-1.3802,-1.768;6.2068,-1.3382,-.3078;-.7835,-1.5571,1.5182;.6446,-1.731,-.2263;-3.984,.7715,-1.6144;-2.736,-3.8046,3.0293;.8844,1.3743,.4102;2.1551,.7175,.9195;.7893,.1344,1.3042;.4791,2.6828,1.0633;.5163,1.2927,-1.0593;3.0814,.0152,.0204;.2734,-1.1369,.7558;4.4052,.1699,.0062;-1.5287,-2.6716,.9988;5.3028,-.5695,-.954;-2.5369,-2.2485,-.0684;-2.1949,-3.2913,2.1515;-2.797,-.8994,-.2928;-3.1862,-3.2308,-.8142;-3.7165,-.5358,-1.2764;-4.1064,-2.852,-1.7894;-4.3773,-1.5084,-2.0251;-3.706,1.8138,-.7478;-3.0507,2.9197,-1.2827;-4.1339,1.8085,.5798;-2.8174,4.0332,-.478;-3.8836,2.9224,1.378;-3.2269,4.0368,.8547;2.6346,1.2401,1.7386;.4712,.3177,2.3225;-.6033,2.8222,.9998;.7698,2.7208,2.116;.9574,3.5222,.5496;-.5525,1.4858,-1.1827;1.0621,2.062,-1.613;.739,.3262,-1.5068;2.6656,-.6863,-.6904;-.8336,-3.3972,.5655;-2.2907,-.1406,.2852;-2.9809,-4.2802,-.6347;-4.6154,-3.61,-2.373;-5.0837,-1.1957,-2.7838;-2.7426,2.8944,-2.3208;-4.654,.9451,.9756;-2.3097,4.8957,-.894;-4.2138,2.921,2.4105;-3.0404,4.9017,1.4801; 0.1882554 0.0757386 0.0642148 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= 1493 1482 1486 1487 1493 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.48046583270 -1928.53075132849 -0.050285495781 -1928.58094383276 -0.050192504272 -1928.58187364980 -0.000929817045 -1928.58199309673 -0.000119446927 -1928.58200474246 -0.000011645730 -1928.58200790508 -0.000003162624 -1928.58200814809 -0.000000243004 -1928.58200818695 -0.000000038864 -1928.58200818863 -0.000000001676 -1928.58200818908 -0.000000000447 -1928.58200818875 0.000000000326 -1928.58200819 12 1.921254279850e+03 -1.093690523098e+04 3.882422018745e+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. 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2.25498 2.25890 2.28488 2.28823 2.29204 2.30030 2.30134 2.31081 2.32146 2.33589 2.34241 2.36082 2.36816 2.37372 2.38267 2.38756 2.39196 2.40021 2.40237 2.40915 2.41543 2.41884 2.42893 2.43271 2.43459 2.44179 2.45433 2.45979 2.46707 2.46863 2.48303 2.49086 2.49756 2.51354 2.51861 2.52968 2.53070 2.54236 2.55209 2.56797 2.59530 2.60142 2.61104 2.61557 2.64289 2.64602 2.65223 2.65752 2.66404 2.67743 2.69393 2.70277 2.70959 2.72048 2.73553 2.74689 2.75523 2.76235 2.77347 2.78372 2.78540 2.79760 2.79955 2.80443 2.80907 2.81330 2.81647 2.82543 2.82877 2.83401 2.83522 2.84290 2.84908 2.85377 2.86054 2.86391 2.87157 2.87248 2.87794 2.88384 2.88904 2.89933 2.90374 2.90962 2.91378 2.91643 2.92243 2.92764 2.93398 2.93738 2.94090 2.94282 2.94623 2.95593 2.95907 2.96726 2.98035 2.98425 2.99062 2.99585 3.00285 3.00927 3.01707 3.02461 3.02824 3.03503 3.03750 3.04032 3.05548 3.05741 3.06281 3.06553 3.07191 3.07660 3.07790 3.08963 3.09510 3.10096 3.10434 3.11418 3.12386 3.12633 3.13069 3.14046 3.14474 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4.01499 4.04273 4.04469 4.07727 4.09287 4.10771 4.11884 4.12682 4.14224 4.15040 4.17113 4.17884 4.18194 4.18408 4.18708 4.20202 4.21118 4.21490 4.22094 4.22682 4.23572 4.24648 4.26351 4.27639 4.28158 4.29432 4.29660 4.30160 4.31280 4.31517 4.31916 4.32826 4.33129 4.34136 4.34228 4.34287 4.34701 4.35545 4.37058 4.37491 4.38363 4.38569 4.39918 4.40804 4.41719 4.42031 4.42437 4.43115 4.43178 4.43718 4.45041 4.45565 4.45745 4.46987 4.47637 4.48332 4.49167 4.50259 4.51567 4.52103 4.52718 4.53586 4.54488 4.54799 4.55250 4.55809 4.56149 4.57267 4.57764 4.58517 4.58801 4.59496 4.60861 4.61221 4.61554 4.62976 4.63621 4.63832 4.64649 4.66522 4.67645 4.68126 4.68774 4.69643 4.70276 4.71308 4.71947 4.72705 4.73444 4.74262 4.74414 4.74587 4.75810 4.77059 4.77117 4.77791 4.78687 4.79404 4.79885 4.81843 4.82726 4.84126 4.84990 4.85951 4.87466 4.90827 4.91280 4.92103 4.92389 4.95572 4.97674 4.99431 5.00061 5.01243 5.02081 5.06498 5.09677 5.10898 5.14782 5.15810 5.16668 5.16942 5.18969 5.20057 5.21531 5.22130 5.23947 5.24136 5.26618 5.28973 5.29243 5.32988 5.33276 5.34787 5.36825 5.37528 5.42584 5.44978 5.47844 5.49336 5.50974 5.51974 5.53430 5.54562 5.56907 5.61382 5.62207 5.62587 5.63143 5.68339 5.69971 5.71928 5.73224 5.76051 5.77258 5.78547 5.78894 5.80154 5.81090 5.81362 5.84548 5.86782 5.87462 5.91020 5.91635 5.92014 5.93233 5.93447 5.94179 5.96154 5.97016 5.99246 5.99845 5.99978 6.00512 6.09957 6.13626 6.18694 6.20889 6.27962 6.36613 6.37792 6.45307 6.46443 6.49977 6.50721 6.51813 6.51877 6.53393 6.58384 6.59457 6.60035 6.60199 6.60763 6.61113 6.62684 6.63095 6.64397 6.66552 6.67247 6.71440 6.72376 6.73253 6.76410 6.77823 6.81335 6.83798 6.84281 6.87852 6.88964 6.92487 6.93024 7.02424 7.03882 7.04661 7.07539 7.08822 7.09525 7.09888 7.12958 7.13591 7.13793 7.15534 7.17138 7.17884 7.18214 7.19898 7.21667 7.22446 7.24362 7.24668 7.24975 7.26820 7.27607 7.28380 7.28976 7.29452 7.30375 7.30823 7.31469 7.31915 7.32618 7.33258 7.34270 7.35830 7.36132 7.37265 7.39162 7.40000 7.41288 7.42326 7.43031 7.43771 7.44489 7.45009 7.45759 7.46085 7.48088 7.48305 7.49783 7.50533 7.52223 7.52889 7.55863 7.57080 7.58492 7.58936 7.60465 7.61969 7.63764 7.65140 7.65204 7.66505 7.66736 7.67418 7.68422 7.69085 7.69528 7.70477 7.74156 7.76072 7.80658 7.84460 7.86108 7.87403 7.89304 7.90867 7.92092 7.93291 7.93690 7.94068 7.95200 7.95813 7.96120 7.96561 7.99278 7.99925 8.00861 8.03667 8.04915 8.08608 8.09247 8.10105 8.10875 8.12201 8.14081 8.18360 8.21808 8.23063 8.25698 8.25828 8.26529 8.28184 8.30515 8.30688 8.34440 8.36920 8.40099 8.44447 8.44685 8.47801 8.54466 8.57389 8.57605 8.62679 8.68898 8.71337 8.72659 8.86884 8.91281 9.02316 9.08555 9.12977 9.36565 9.38562 10.08736 10.20116 10.20625 10.89207 10.90214 11.17710 14.42736 14.43285 14.45989 14.46211 14.48227 14.50403 14.56691 14.60966 14.69062 14.81471 14.95229 15.07860 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 23.96344 24.08118 24.20003 24.33003 24.44113 24.44646 24.55920 24.59917 24.64920 24.72878 24.94922 24.95630 24.96774 24.98252 25.15903 25.24620 25.36498 25.37920 25.39056 25.40487 25.73099 25.78623 25.79791 26.06158 26.78881 28.27012 37.01603 50.24715 50.28803 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 -0.417684 -0.448092 -0.511848 -0.445648 -0.498042 -0.680342 -0.842298 -1.113082 0.571592 -0.053702 -0.118548 -0.564965 -0.727579 -0.258674 0.297545 0.078256 1.094498 1.470557 0.403179 0.726131 -0.662446 -0.391459 0.250717 -0.111932 -0.174257 0.742281 -0.229493 -0.229580 -0.030842 -0.112690 -0.373312 0.160511 0.144818 0.331343 0.150436 0.153808 0.311042 0.143624 0.172888 0.202843 0.190878 0.273388 0.143157 0.137259 0.142223 0.154680 0.149613 0.128233 0.135889 0.135127 -0.00000 -2.8298 4.0749 -0.8557 5.0344 -212.2209 -182.2373 -193.3673 -1.2657 14.3772 15.5796 -16.2791 13.7045 2.5745 -1.2657 14.3772 15.5796 1.1069 35.0439 -58.6376 49.5127 7.2096 -16.0902 57.1051 54.4944 -59.8023 -65.2060 -14648.3091 -5195.2969 -2144.5651 79.8038 154.5782 -156.3783 284.0708 66.7080 220.8047 -3300.4596 -2657.0465 -1369.3916 279.3378 171.6797 -156.4444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 VALENTIN 2023-05-23T00:00:00.000 0 Single Point Lambdacyhalothrin/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5820082 RMSD=4.019e-09 Dipole=-0.4475179,-1.3510199,-1.3775042 Quadrupole=6.9440505,-5.8754851,-1.0685654,16.8315221,-6.6727984,2.5540566 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4332295248 2.6167850664 1.8129230696 0 -3.5480296819 5.044208938 0.1578752297 0 -1.419327637 4.7815262697 0.5131102975 0 -2.7625566741 5.1699202147 2.1783846028 0 1.3457848639 -0.7587253655 1.7094777815 0 0.9653047586 1.2660495859 0.77749499 0 2.2439956606 -2.4909868883 -2.945755646 0 3.9289753115 -1.9570660828 3.4525134635 0 -1.66344019 -0.2838260574 -0.1130388635 0 -2.0647929344 0.6672077957 1.0005724093 0 -0.8602843439 -0.2635248202 1.1907838884 0 -2.5396608801 -1.5051919811 -0.3212051587 0 -1.0588277052 0.252336985 -1.3969878433 0 -1.9164202445 2.1234942877 0.8703744552 0 0.5366784371 0.2179295379 1.1933498998 0 -2.8509631804 3.0224593637 1.1787736594 0 2.7603032268 -0.5290703112 1.5926129146 0 -2.643758132 4.506350702 1.0074057147 0 3.2947416816 -0.893677456 0.2084660425 0 3.3940343719 -1.3363443214 2.6429218242 0 2.4859019243 -1.570015268 -0.7005513897 0 4.5985590793 -0.5355984135 -0.1301012499 0 2.9923209195 -1.8872418423 -1.9607060617 0 5.0921206947 -0.8644465164 -1.3908540716 0 4.2965315186 -1.5403550598 -2.3098596968 0 1.0992490255 -3.2085273264 -2.6466948081 0 -0.027154153 -2.9493999748 -3.4230389659 0 1.0840966388 -4.2094116465 -1.6753360174 0 -1.1845623229 -3.6990474432 -3.2224778078 0 -0.0827939744 -4.943480334 -1.4752348691 0 -1.2189238916 -4.6932660396 -2.2457331417 0 -2.9319793925 0.3536115578 1.5693342065 0 -1.0195507481 -1.1079805751 1.8491541667 0 -1.9601284052 -2.320245658 -0.7627611702 0 -2.9740970746 -1.8605473258 0.616388597 0 -3.3597207989 -1.2662396431 -1.005144888 0 -0.5153808882 -0.5456100476 -1.9096098026 0 -1.8591930951 0.5926675861 -2.0601884701 0 -0.3715384271 1.0806893984 -1.2371891973 0 -0.976874916 2.506978413 0.4956983545 0 2.9697664161 0.5267960228 1.7893766841 0 1.4754126486 -1.8443122707 -0.4360164856 0 5.2247242927 -0.0098456972 0.5818900939 0 6.1048415713 -0.5896474704 -1.6612207417 0 4.6610866589 -1.7973856511 -3.296449293 0 0.0233081518 -2.1728453129 -4.1763307774 0 1.9734507204 -4.4064672926 -1.0897372201 0 -2.0613041033 -3.5000368367 -3.8280258194 0 -0.0982623493 -5.7212602566 -0.7203736109 0 -2.1214211021 -5.2718493021 -2.0880459453