Gaussian 16 GINC-HAMILTON16 APULGAR Optimization Tetramethrin_RR CONF193 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 89 89 678 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H25NO4)] C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 306.2075999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3677,.8143,.0284;-1.8505,2.2168,-.8722;2.082,-.3598,-2.0265;2.3441,1.8841,1.9237;1.9098,.992,-.1621;-3.8258,.6893,1.0538;-3.9952,.2179,-.3491;-2.6067,.2457,.2589;-4.0513,2.1482,1.3657;-4.2217,-.2296,2.1853;-4.6443,-1.0778,-.6754;-1.6146,1.2078,-.2589;-4.31,-1.869,-1.6956;.6824,1.6418,-.4569;-5.0367,-3.1529,-1.9582;-3.202,-1.5536,-2.6532;3.6588,-.5031,-.1972;3.7356,.1531,.9604;4.6118,-1.5456,-.6532;4.7766,-.0626,1.9965;5.8694,-1.5011,.2172;5.5307,-1.3613,1.7019;2.4781,-.0056,-.952;2.6109,1.1245,1.0353;-4.1619,1.015,-1.07;-2.1916,-.711,.5542;-3.7959,2.8024,.5361;-5.1038,2.3111,1.6054;-3.465,2.4585,2.2326;-5.2861,-.1292,2.4079;-4.0279,-1.2782,1.9601;-3.6702,.0219,3.0925;-5.4728,-1.38,-.0408;.6645,2.6148,.0341;.5966,1.7818,-1.5344;-5.4925,-3.1512,-2.9514;-4.35,-4.0029,-1.9332;-5.824,-3.336,-1.228;-2.4222,-2.3185,-2.6115;-3.5739,-1.5466,-3.6808;-2.7343,-.5898,-2.4654;4.1306,-2.5271,-.5916;4.8552,-1.4026,-1.7082;5.4616,.7914,2.0037;4.3239,-.0857,2.9902;6.4658,-2.3994,.0513;6.4901,-.6553,-.0926;6.4421,-1.4027,2.3001;4.9168,-2.2114,2.0133; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500968/Gau-1014242.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500968/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tetramethrin_RR CONF193 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 16 16 16 16 14 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 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 (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 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3387 1.4223 1.2041 1.1987 1.1989 1.4198 1.3936 1.3939 1.4896 1.5214 1.5089 1.5104 1.516 1.4855 1.0876 1.4758 1.0839 1.087 1.0916 1.0916 1.0921 1.0899 1.0911 1.3336 1.0864 1.4985 1.498 1.09 1.0899 1.0928 1.093 1.0893 1.0932 1.0929 1.0876 1.3328 1.4842 1.4871 1.4845 1.4881 1.5301 1.0948 1.0922 1.5303 1.0949 1.0922 1.5293 1.0909 1.0939 1.0909 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 116.3197 124.2317 124.7272 110.4771 118.9265 118.8933 120.6419 115.0916 113.2143 122.177 114.1877 120.2848 113.125 115.2624 122.1337 114.9519 119.1418 116.3481 114.427 112.895 109.5002 111.0273 107.7135 107.9883 107.5203 110.6241 112.5773 110.4965 107.6955 107.5717 107.6825 125.166 116.5885 118.2238 122.5563 111.0524 126.3884 121.3884 123.3299 115.2817 107.5248 110.704 110.7282 109.2182 109.3944 109.2358 111.1123 110.9555 112.1509 106.5041 107.9382 107.9417 110.8477 110.5339 113.224 106.4426 107.8588 107.6407 125.1456 108.7744 126.0762 125.1032 108.7599 126.1367 109.4231 109.2793 110.3612 110.8135 111.2494 105.6508 109.5407 109.2657 110.333 110.7895 111.1937 105.6494 111.8915 109.8086 109.1348 110.1196 109.2622 106.4687 111.941 109.7727 109.1565 110.1115 109.2452 106.4556 125.7897 128.2049 106.0003 125.7979 128.2483 105.9514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -1.3154 178.1005 -174.5186 66.2482 -55.0576 83.3399 -156.481 -36.9687 -87.2191 32.96 152.4723 7.0968 -173.6675 178.8228 -1.9415 -6.9795 173.5462 -178.6559 1.8699 -139.8096 6.8409 5.2125 151.863 -1.1413 145.0472 -142.7022 3.4863 -31.1819 88.8131 -152.6142 39.6979 159.6929 -81.7344 -178.0809 -58.0859 60.4868 -85.8052 34.7398 155.1785 -154.4853 -33.9404 86.4983 61.1058 -178.3492 -57.9106 135.6974 -7.8641 -6.1888 -149.7503 -145.9015 35.8296 -73.3466 108.3845 67.7757 -110.4931 132.0005 -48.6111 -158.5757 20.8127 -14.3492 165.0393 -179.1331 0.8171 -0.8901 179.0601 120.3354 -121.3726 -0.5716 -59.6185 58.6734 179.4745 118.2178 -124.0026 -3.1479 -61.8293 55.9504 176.805 -0.9264 179.1943 179.7559 -0.1234 -14.3382 107.1614 -137.0746 164.8625 -73.6378 42.1261 -179.5398 1.2492 1.1505 -178.0605 -13.7341 107.8011 -136.4606 166.1244 -72.3404 43.398 179.4973 -1.0457 -0.3805 179.0765 44.0726 166.6719 -76.9742 -76.4966 46.1028 162.4566 166.2787 -71.122 45.2319 43.5059 166.1034 -77.5663 -77.1075 45.4899 161.8203 165.7195 -71.683 44.6473 -61.5407 176.0548 59.4802 176.0373 53.6328 -62.9418 59.4323 -62.9722 -179.5468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 702 A 678 A 1064 702 2058.4899124605 49 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= 678 RedAO= T EigKep= 1.58D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 8.62D-07 NBFU= 677 Berny optimization. local minimum Step number 21 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00127 0.00259 0.00305 0.00641 0.00650 0.00664 0.00774 0.00933 0.01201 0.01369 0.01386 0.01393 0.01400 0.01415 0.01575 0.01782 0.02065 0.02198 0.02453 0.02468 0.02546 0.02891 0.02950 0.02976 0.03662 0.04274 0.04437 0.04522 0.04675 0.04835 0.04911 0.05175 0.05341 0.05588 0.05617 0.05827 0.05828 0.05921 0.06035 0.06963 0.07069 0.07076 0.07176 0.07333 0.07393 0.07562 0.08195 0.08229 0.09167 0.09207 0.09221 0.09712 0.10692 0.11279 0.11370 0.12215 0.12336 0.13765 0.15579 0.15899 0.15979 0.15991 0.15996 0.15999 0.16000 0.16000 0.16001 0.16015 0.16030 0.16063 0.16231 0.16383 0.18627 0.18808 0.19038 0.19734 0.21830 0.22194 0.23211 0.24318 0.24398 0.24611 0.24896 0.24936 0.24986 0.24997 0.25016 0.25169 0.25629 0.26836 0.28314 0.28655 0.28966 0.29600 0.31236 0.31567 0.31847 0.32120 0.32595 0.32718 0.33159 0.33440 0.33846 0.34063 0.34259 0.34297 0.34369 0.34410 0.34446 0.34467 0.34493 0.34533 0.34554 0.34559 0.34587 0.34608 0.34647 0.34708 0.34741 0.34753 0.34814 0.34846 0.34888 0.34934 0.35067 0.35094 0.35208 0.35463 0.35573 0.35896 0.41582 0.43216 0.45507 0.46276 0.52859 0.56158 0.59492 1.00330 1.05346 1.05595 -9.59036066e-10 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 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 A89 A90 A91 A92 A93 A94 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56740 2.73291 2.29065 2.28145 2.28123 2.69343 2.66016 2.66024 2.83349 2.90524 2.86698 2.86923 2.89784 2.81765 2.05529 2.78894 2.04576 2.05852 2.06887 2.06876 2.06954 2.06334 2.06725 2.53059 2.05531 2.84714 2.84675 2.05816 2.05802 2.07186 2.07202 2.06377 2.07167 2.07152 2.05907 2.53349 2.81940 2.82635 2.81921 2.82658 2.91266 2.07381 2.06762 2.91240 2.07389 2.06760 2.90931 2.06538 2.07164 2.06536 2.07160 2.01245 2.17144 2.17382 1.92511 2.07350 2.07916 2.09262 2.00800 1.98137 2.15052 1.98533 2.10297 1.94678 2.01689 2.12996 2.01628 2.07042 2.03973 1.99388 1.95639 1.91019 1.93144 1.89309 1.88895 1.88187 1.92468 1.96062 1.92393 1.88404 1.88167 1.88655 2.18287 2.03309 2.06690 2.13630 1.93464 2.21219 2.12240 2.15094 2.00984 1.87753 1.91209 1.91103 1.91300 1.91535 1.93396 1.93334 1.93260 1.95621 1.85975 1.88854 1.89002 1.92775 1.92693 1.97204 1.85910 1.88672 1.88715 2.18297 1.90089 2.19929 2.18275 1.90105 2.19937 1.91536 1.90200 1.92033 1.93302 1.94646 1.84526 1.91429 1.90328 1.91970 1.93241 1.94707 1.84575 1.95170 1.91716 1.90161 1.92419 1.90278 1.86412 1.95131 1.91721 1.90141 1.92409 1.90318 1.86440 2.18887 2.24572 1.84852 2.18939 2.24546 1.84833 -0.01176 3.11889 -3.08921 1.11563 -1.00863 1.46191 -2.74351 -0.61590 -1.49161 0.58616 2.71377 0.13773 -3.01579 3.11439 -0.03913 -0.13208 3.01484 -3.10847 0.03845 -2.45509 0.13462 0.09085 2.68057 -0.03688 2.52301 -2.49746 0.06243 -0.56960 1.53154 -2.68012 0.66570 2.76685 -1.44482 3.13592 -1.04612 1.02541 -1.50553 0.59688 2.70196 -2.70905 -0.60664 1.49845 1.07014 -3.11064 -1.00556 2.34687 -0.15267 -0.10391 -2.60346 -2.60828 0.56147 -1.33064 1.83911 1.09420 -2.01923 2.34760 -0.80552 -2.73473 0.39533 -0.21907 2.91100 -3.11492 0.02868 -0.00198 -3.14157 2.10114 -2.12264 -0.01006 -1.04231 1.01711 3.12968 2.10379 -2.12779 -0.01201 -1.03592 1.01569 3.13146 -0.01583 3.13139 3.13477 -0.00118 -0.24196 1.87747 -2.38999 2.88909 -1.27466 0.74106 -3.12965 0.02440 0.02107 -3.10807 -0.24831 1.87052 -2.39596 2.88669 -1.27766 0.73904 3.12470 -0.02246 -0.01120 3.12484 0.76005 2.90231 -1.34447 -1.34066 0.80161 2.83801 2.89259 -1.24833 0.78807 0.76610 2.90801 -1.33853 -1.33512 0.80679 2.84343 2.89751 -1.24377 0.79288 -1.06887 3.07633 1.03473 3.07605 0.93807 -1.10353 1.03497 -1.10302 3.13857 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00014 -0.00008 -0.00009 -0.00008 -0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00007 0.00006 0.00006 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00007 0.00006 0.00006 0.00005 0.00004 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 2.56742 2.73293 2.29064 2.28145 2.28123 2.69342 2.66016 2.66023 2.83348 2.90525 2.86697 2.86923 2.89785 2.81765 2.05529 2.78893 2.04576 2.05852 2.06887 2.06876 2.06954 2.06334 2.06725 2.53059 2.05531 2.84714 2.84675 2.05816 2.05802 2.07186 2.07202 2.06377 2.07167 2.07152 2.05907 2.53349 2.81940 2.82635 2.81921 2.82658 2.91265 2.07381 2.06762 2.91240 2.07389 2.06760 2.90931 2.06538 2.07164 2.06536 2.07160 2.01245 2.17144 2.17382 1.92511 2.07351 2.07916 2.09262 2.00800 1.98136 2.15052 1.98533 2.10295 1.94678 2.01689 2.12995 2.01628 2.07041 2.03972 1.99389 1.95639 1.91019 1.93144 1.89309 1.88895 1.88187 1.92469 1.96062 1.92393 1.88403 1.88167 1.88654 2.18287 2.03309 2.06690 2.13630 1.93463 2.21220 2.12240 2.15094 2.00984 1.87754 1.91208 1.91102 1.91300 1.91537 1.93396 1.93334 1.93260 1.95621 1.85974 1.88854 1.89001 1.92775 1.92694 1.97205 1.85910 1.88671 1.88715 2.18296 1.90089 2.19930 2.18275 1.90105 2.19937 1.91536 1.90200 1.92034 1.93301 1.94647 1.84526 1.91429 1.90328 1.91970 1.93241 1.94707 1.84575 1.95170 1.91716 1.90161 1.92419 1.90278 1.86411 1.95131 1.91721 1.90141 1.92409 1.90318 1.86439 2.18888 2.24571 1.84852 2.18939 2.24546 1.84833 -0.01179 3.11885 -3.08908 1.11576 -1.00849 1.46183 -2.74359 -0.61597 -1.49163 0.58613 2.71374 0.13778 -3.01575 3.11439 -0.03913 -0.13212 3.01479 -3.10846 0.03845 -2.45511 0.13462 0.09083 2.68056 -0.03691 2.52301 -2.49748 0.06243 -0.56954 1.53161 -2.68006 0.66578 2.76692 -1.44474 3.13600 -1.04605 1.02548 -1.50547 0.59694 2.70202 -2.70899 -0.60658 1.49850 1.07020 -3.11058 -1.00549 2.34688 -0.15267 -0.10391 -2.60345 -2.60826 0.56149 -1.33063 1.83912 1.09421 -2.01923 2.34767 -0.80546 -2.73468 0.39538 -0.21902 2.91103 -3.11493 0.02867 -0.00199 -3.14158 2.10117 -2.12260 -0.01003 -1.04228 1.01714 3.12971 2.10376 -2.12781 -0.01204 -1.03594 1.01567 3.13144 -0.01583 3.13139 3.13479 -0.00119 -0.24198 1.87745 -2.39001 2.88907 -1.27469 0.74103 -3.12965 0.02440 0.02107 -3.10807 -0.24830 1.87053 -2.39596 2.88672 -1.27763 0.73906 3.12468 -0.02246 -0.01122 3.12482 0.76006 2.90233 -1.34446 -1.34064 0.80163 2.83802 2.89261 -1.24831 0.78808 0.76609 2.90801 -1.33854 -1.33514 0.80678 2.84342 2.89750 -1.24377 0.79287 -1.06887 3.07633 1.03473 3.07605 0.93806 -1.10353 1.03497 -1.10302 3.13857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000001 0.000851 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.260004e-10 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 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3586 1.4462 1.2122 1.2073 1.2072 1.4253 1.4077 1.4077 1.4994 1.5374 1.5171 1.5183 1.5335 1.491 1.0876 1.4758 1.0826 1.0893 1.0948 1.0947 1.0952 1.0919 1.0939 1.3391 1.0876 1.5066 1.5064 1.0891 1.0891 1.0964 1.0965 1.0921 1.0963 1.0962 1.0896 1.3407 1.492 1.4956 1.4919 1.4958 1.5413 1.0974 1.0941 1.5412 1.0975 1.0941 1.5395 1.093 1.0963 1.0929 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 115.3049 124.4146 124.5509 110.3009 118.8025 119.1273 119.8982 115.0498 113.524 123.2159 113.7509 120.491 111.5422 115.5591 122.0375 115.5243 118.6262 116.8678 114.2408 112.0928 109.4456 110.6632 108.4663 108.2289 107.8234 110.2762 112.3352 110.2329 107.9473 107.812 108.0913 125.0691 116.4873 118.4247 122.4007 110.8467 126.7492 121.6048 123.2399 115.1552 107.5748 109.5547 109.4937 109.6067 109.7417 110.8078 110.7722 110.7299 112.0826 106.5556 108.2052 108.2899 110.4518 110.4052 112.9897 106.5188 108.1009 108.1258 125.0747 108.9129 126.0102 125.0624 108.9223 126.0144 109.7419 108.9764 110.0269 110.7538 111.5242 105.7257 109.6807 109.0502 109.9907 110.7192 111.5588 105.7539 111.8244 109.845 108.9544 110.2477 109.0212 106.8062 111.8016 109.848 108.9426 110.2424 109.044 106.8221 125.4133 128.6701 105.9126 125.4426 128.6554 105.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 -0.6738 178.6993 -176.9986 63.9209 -57.7902 83.7614 -157.1913 -35.2883 -85.4629 33.5843 155.4874 7.8915 -172.7919 178.4415 -2.2419 -7.5679 172.7373 -178.1023 2.2029 -140.6665 7.7132 5.2055 153.5851 -2.113 144.5578 -143.0939 3.5769 -32.6359 87.7508 -153.5595 38.1418 158.5286 -82.7818 179.6752 -59.938 58.7516 -86.2606 34.1986 154.811 -155.2169 -34.7577 85.8547 61.3143 -178.2265 -57.6141 134.4659 -8.7475 -5.9538 -149.1672 -149.4433 32.1701 -76.2399 105.3735 62.6933 -115.6933 134.5078 -46.1528 -156.6886 22.6508 -12.5516 166.7878 -178.4716 1.6431 -0.1135 -179.9989 120.3862 -121.6181 -0.5766 -59.7198 58.276 179.3174 120.5381 -121.9131 -0.6883 -59.354 58.1948 179.4196 -0.9072 179.4157 179.6093 -0.0678 -13.8632 107.5713 -136.9361 165.5327 -73.0328 42.4598 -179.3155 1.3978 1.2071 -178.0796 -14.2272 107.1731 -137.2786 165.3952 -73.2045 42.3438 179.0318 -1.2866 -0.6414 179.0401 43.5475 166.2902 -77.0327 -76.814 45.9287 162.6059 165.733 -71.5243 45.1529 43.8945 166.6169 -76.692 -76.497 46.2254 162.9166 166.0151 -71.2625 45.4286 -61.2419 176.2606 59.2854 176.2449 53.7475 -63.2278 59.2993 -63.1982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0495923944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3677,.8143,.0284;-1.8505,2.2168,-.8722;2.082,-.3598,-2.0265;2.3441,1.8841,1.9237;1.9098,.992,-.1621;-3.8258,.6893,1.0538;-3.9952,.2179,-.3491;-2.6067,.2457,.2589;-4.0513,2.1482,1.3657;-4.2217,-.2296,2.1853;-4.6443,-1.0778,-.6754;-1.6146,1.2078,-.2589;-4.31,-1.869,-1.6956;.6824,1.6418,-.4569;-5.0367,-3.1529,-1.9582;-3.202,-1.5536,-2.6532;3.6588,-.5031,-.1972;3.7356,.1531,.9603;4.6118,-1.5456,-.6532;4.7766,-.0627,1.9965;5.8694,-1.5011,.2172;5.5307,-1.3613,1.7019;2.4781,-.0056,-.952;2.6109,1.1245,1.0353;-4.1619,1.015,-1.07;-2.1916,-.711,.5542;-3.7959,2.8024,.5361;-5.1038,2.3111,1.6054;-3.465,2.4585,2.2326;-5.2861,-.1292,2.4079;-4.0279,-1.2782,1.9601;-3.6702,.0219,3.0925;-5.4728,-1.38,-.0408;.6645,2.6148,.0341;.5966,1.7818,-1.5344;-5.4925,-3.1512,-2.9514;-4.35,-4.0029,-1.9332;-5.824,-3.336,-1.228;-2.4222,-2.3185,-2.6115;-3.5739,-1.5466,-3.6808;-2.7343,-.5898,-2.4654;4.1306,-2.5271,-.5916;4.8552,-1.4026,-1.7082;5.4616,.7914,2.0037;4.3239,-.0857,2.9902;6.4658,-2.3994,.0513;6.4901,-.6553,-.0926;6.4421,-1.4027,2.3001;4.9168,-2.2114,2.0133; 0.000000 2.230878 0.000000 3.406208 4.841076 0.000000 3.477151 5.052006 4.550591 0.000000 2.292323 4.017961 2.309319 2.309799 0.000000 3.609074 3.153479 6.744669 6.344489 5.870841 0.000000 3.695557 2.978092 6.330850 6.937540 5.958444 1.489648 0.000000 2.321575 2.395066 5.251074 5.474227 4.597069 1.521411 1.516015 0.000000 4.139642 3.139506 7.444106 6.425180 6.261438 1.508850 2.582635 2.632737 0.000000 4.538194 4.577733 7.582385 6.902657 6.678153 1.510432 2.583558 2.558338 2.520849 0.000000 4.729151 4.324191 6.898129 8.022872 6.892280 2.604313 1.485460 2.603120 3.863267 3.013505 0.000000 1.338721 1.204077 4.387116 4.570845 3.532297 2.623237 2.579822 1.475835 3.075907 3.851913 3.817962 0.000000 5.070947 4.839545 6.576104 8.453591 7.015906 3.786596 2.503438 3.345635 5.057330 4.213850 1.333647 4.335499 0.000000 1.422300 2.630298 2.903305 2.913332 1.419754 4.849015 4.890693 3.644118 5.097649 5.876503 5.984776 2.345966 6.227705 0.000000 6.440879 6.337593 7.647309 9.742538 8.286091 5.029976 3.877639 4.729776 6.334139 5.135973 2.470973 5.797803 1.498463 7.612538 0.000000 4.564119 4.383393 5.453312 7.970269 6.230223 4.377297 3.012588 3.474443 5.529533 5.118890 2.493637 3.984701 1.498042 5.488396 2.531178 0.000000 4.242566 6.181131 2.419360 3.453310 2.301271 7.681542 7.689412 6.326605 8.301702 8.237325 8.336709 5.544379 8.222738 3.677994 9.259259 7.362504 0.000000 4.259450 6.230730 3.452371 2.420870 2.301632 7.580973 7.841216 6.381703 8.048665 8.060140 8.626342 5.587833 8.710653 3.680682 9.818378 8.006320 1.332827 0.000000 5.552379 7.480965 3.113179 4.852354 3.739182 8.893864 8.791041 7.493166 9.631673 9.371172 9.267910 6.819430 8.988309 5.063459 9.868060 8.065695 1.484191 2.501348 0.000000 5.577290 7.572572 4.851180 3.116385 3.740424 8.686491 9.084343 7.591315 9.122360 9.001822 9.844938 6.895527 9.973039 5.068266 11.022234 9.354193 2.501169 1.484524 3.040952 0.000000 6.655715 8.637538 4.547673 5.176809 4.694507 9.974719 10.029297 8.654398 10.632855 10.359591 10.560042 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3101,-.6352,-.4708;1.8885,-1.2838,-1.9432;-1.9214,1.791,-1.4886;-2.5925,-2.4957,-.0137;-1.9469,-.4757,-.969;3.6519,-1.5709,.6637;3.9885,-.297,-.052;2.5221,-.6032,.2756;3.8072,-2.8871,-.0747;3.925,-1.6759,2.1535;4.6868,.847,.6014;1.594,-.8887,-.8358;4.519,2.136,.2796;-.6804,-.8553,-1.5013;5.2922,3.2293,.9702;3.5575,2.6039,-.7815;-3.7012,.7978,-.1482;-3.8978,-.4564,.2826;-4.6101,1.9496,.1224;-5.0482,-.9045,1.1202;-5.9595,1.4331,.6589;-5.7709,.3229,1.7087;-2.4377,.8435,-.9473;-2.7774,-1.3185,-.2062;4.1976,-.4315,-1.1108;2.0783,-.0517,1.0947;3.6007,-2.7863,-1.1395;4.8314,-3.2544,.0466;3.1295,-3.6425,.3356;4.9568,-1.9988,2.3284;3.7778,-.7255,2.6704;3.2609,-2.4165,2.6086;5.403,.5969,1.3807;-.6984,-1.9106,-1.7701;-.4461,-.2392,-2.3682;5.8909,3.7976,.2486;4.6114,3.9461,1.4444;5.9639,2.8362,1.7363;2.8149,3.2862,-.3516;4.0886,3.1691,-1.5561;3.0252,1.7849,-1.2644;-4.1324,2.6179,.85;-4.7408,2.5452,-.7861;-5.7326,-1.4979,.5006;-4.6978,-1.58,1.9063;-6.5317,2.2619,1.0835;-6.5475,1.0378,-.1776;-6.7382,.0225,2.1193;-5.1803,.717,2.5439; 0.4007876 0.1034578 0.0932242 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= 682 682 682 682 682 MxSgAt= 49 MxSgA2= 49. 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= 678 RedAO= T EigKep= 1.65D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.41D-07 NBFU= 677 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= 682 682 682 682 682 MxSgAt= 49 MxSgA2= 49. 1 -1.05715122e+00 7.31923666e-01 1.10256370e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 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 1 1 1 1 1 1 0.005385871 -0.010677814 0.006727649 -0.003371840 0.012454207 -0.007112985 -0.006388325 -0.004231666 -0.014809287 -0.004464888 0.010354954 0.011552754 -0.004692445 0.004312989 -0.002173480 -0.003637202 0.002492114 0.004919967 -0.006805101 -0.000163088 -0.005562889 0.008871802 -0.003152606 -0.000353086 -0.000272904 0.004245923 0.000391439 -0.000411748 -0.002793925 0.003185254 -0.002331914 0.000454060 0.001613629 -0.009968713 -0.005586014 0.002711754 -0.000231058 -0.001032046 -0.001189207 0.005864106 0.010574598 -0.005592945 -0.001946209 -0.002757954 -0.000067166 0.002956846 0.001709042 -0.001878779 0.000710003 -0.003321947 -0.003568404 0.001546075 0.001610290 0.004517017 0.000095320 -0.001348136 -0.003142076 -0.000104102 0.001568880 0.003093961 0.004357441 -0.002373938 -0.001076894 0.002994344 -0.002376568 0.003183271 0.006316902 -0.001987731 0.004786071 0.005803695 -0.005109675 -0.001269124 0.001539118 0.000531159 0.000028549 0.000847105 0.000954257 -0.000546774 0.001571303 0.000046932 -0.002039485 -0.002233349 -0.000124618 0.000670027 0.001331498 0.000331955 0.001791555 -0.002104839 0.000445978 0.000148106 0.000232117 -0.001246707 -0.000689363 0.001176256 0.000940523 0.001633443 -0.000482876 -0.000045388 0.000916111 -0.001217322 -0.000459645 0.001553049 -0.001642815 -0.001665729 -0.000296730 -0.000688650 0.000195759 -0.002371154 0.001798920 -0.001671496 -0.000188291 -0.001419289 -0.000141188 0.001460563 0.001303651 -0.001808704 0.000122297 -0.000992438 -0.000393547 -0.001968320 0.000510953 0.001288102 0.000793402 -0.000994774 -0.001475288 0.000135698 -0.000442751 0.000358060 -0.001531048 0.000932638 0.001522301 -0.000123785 -0.001065733 0.000647690 0.001120387 0.001015891 -0.001340838 -0.000279878 0.000696541 0.001665397 -0.000283208 0.001342818 -0.000150860 0.000985570 -0.001289930 -0.001268054 0.000072835 0.014809287 0.003630560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.08953136376 -1095.08953191464 -0.000000550883 -1095.08953191068 0.000000003961 -1095.08953192092 -0.000000010236 -1095.08953192128 -0.000000000367 -1095.08953192130 -0.000000000014 -1095.08953192155 -0.000000000251 -1095.08953192149 0.000000000063 -1095.08953192 8 1.090454229879e+03 -6.640963890557e+03 2.410996647424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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) PT149672.300S Wed Oct 9 21:35:19 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N 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 H H H H H H 0.012644 -0.240971 -0.285013 -0.289965 0.176683 0.416315 -0.284368 0.422822 -0.523200 -0.483298 -0.259280 -0.548840 0.475263 -0.293104 -0.513220 -0.764301 0.608652 0.687873 -0.696346 -0.669201 -0.284077 -0.308349 -0.205516 -0.117126 0.183271 0.160939 0.162542 0.139390 0.141324 0.143346 0.143353 0.148898 0.112572 0.203282 0.198826 0.145101 0.141535 0.134396 0.155544 0.147793 0.159482 0.180009 0.180040 0.179592 0.182570 0.152848 0.157374 0.153848 0.158048 -0.00000 -19.17126 -19.13491 -19.13488 -19.11028 -14.37162 -10.30684 -10.30684 -10.30322 -10.27493 -10.21446 -10.21365 -10.20065 -10.19766 -10.19755 -10.18977 -10.18955 -10.18830 -10.18551 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4.29415 4.31065 4.35366 4.46437 4.56218 4.59970 4.95711 5.01847 5.05730 5.07076 5.07882 5.12572 5.24722 5.28388 5.29267 5.41203 5.66046 5.75438 5.79849 5.89496 23.63736 23.69739 23.81253 23.81952 23.84847 23.85645 23.87495 23.88149 23.88706 23.91357 23.92979 23.93809 23.94156 23.96745 23.98866 23.99336 24.00186 24.19327 24.26763 35.54620 49.92578 50.00543 50.03451 50.07224 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 O O O O N 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 H H H H H H 0.002957 -0.237160 -0.284377 -0.288578 0.184372 0.456448 -0.282915 0.424062 -0.519112 -0.471772 -0.295219 -0.614064 0.480705 -0.278683 -0.514611 -0.753272 0.610482 0.666003 -0.698506 -0.676515 -0.284709 -0.301364 -0.183604 -0.122342 0.184145 0.161994 0.163533 0.140303 0.140823 0.144885 0.142281 0.149931 0.113900 0.202805 0.199842 0.145425 0.141929 0.135418 0.153827 0.148848 0.160603 0.181193 0.180993 0.180511 0.183383 0.153992 0.157939 0.154621 0.158644 -0.00000 -1.06860888e+00 7.04184848e-01 1.13432951e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7161 1.7899 2.8832 4.3467 -117.2388 -151.6366 -146.8334 -3.0466 1.2623 1.4656 21.3308 -13.0670 -8.2638 -3.0466 1.2623 1.4656 -137.2089 18.4984 -1.3979 23.7212 26.6037 34.4751 -18.8049 -4.2730 7.4466 -18.3585 -11885.7815 -2715.0059 -1183.7675 -79.1230 -52.4087 -43.4672 18.2594 5.8509 -6.1135 -2494.4750 -2275.0971 -648.1118 -16.8104 -17.2349 31.8192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1095.0895319 2.629E-9 2.659E-6 16.0449311,-7.1173158,-8.9276153,-0.6521476,0.7540115,-2.0303616 C01 [X(C19H25N1O4)] 1.0264012 -1.2658603 0.5182692 -0.000005271 -0.000007582 0.000005304 0.000001285 -0.000007356 0.000004613 0.000001243 0.000000895 0.000001939 0.000000222 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.36,.7537,.0149;-1.86,2.1948,-.8531;2.1433,-.3897,-2.0655;2.3289,1.8844,1.9089;1.9359,.9805,-.1978;-3.8507,.6855,1.0827;-4.0191,.1904,-.3226;-2.6156,.2199,.2945;-4.0542,2.1618,1.3668;-4.2539,-.215,2.2368;-4.6707,-1.108,-.6586;-1.626,1.1728,-.2447;-4.3696,-1.8683,-1.719;.6904,1.6048,-.4988;-5.1029,-3.1534,-2.003;-3.2878,-1.5166,-2.7067;3.7168,-.5032,-.2048;3.7714,.1627,.9575;4.6935,-1.5417,-.6446;4.807,-.0381,2.0124;5.9459,-1.4916,.2523;5.5789,-1.344,1.7402;2.532,-.0249,-.9823;2.627,1.1238,1.0202;-4.1505,.9845,-1.054;-2.1965,-.7296,.6024;-3.7526,2.7861,.5267;-5.112,2.3502,1.5767;-3.4783,2.469,2.2458;-5.32,-.0953,2.457;-4.0708,-1.27,2.0235;-3.694,.0515,3.138;-5.4674,-1.4369,.0048;.6421,2.5778,-.0118;.581,1.7062,-1.5776;-5.5902,-3.1144,-2.9843;-4.4059,-3.9993,-2.0336;-5.8662,-3.3653,-1.2512;-2.5288,-2.3069,-2.741;-3.7038,-1.44,-3.718;-2.7879,-.5769,-2.4737;4.2149,-2.5277,-.5895;4.9482,-1.3942,-1.6984;5.4882,.8224,2.014;4.3375,-.0471,3.0007;6.5484,-2.3905,.0988;6.5659,-.6392,-.049;6.4803,-1.3778,2.3572;4.9563,-2.1946,2.0411; Gaussian 16 GINC-HAMILTON16 APULGAR Optimization Tetramethrin_RR CONF193 gas EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.36,.7537,.0149;-1.86,2.1948,-.8531;2.1433,-.3897,-2.0655;2.3289,1.8844,1.9089;1.9359,.9805,-.1978;-3.8507,.6855,1.0827;-4.0191,.1904,-.3226;-2.6156,.2199,.2945;-4.0542,2.1618,1.3668;-4.2539,-.215,2.2368;-4.6707,-1.108,-.6586;-1.626,1.1728,-.2447;-4.3696,-1.8683,-1.719;.6904,1.6048,-.4988;-5.1029,-3.1534,-2.003;-3.2878,-1.5166,-2.7067;3.7168,-.5032,-.2048;3.7714,.1627,.9575;4.6935,-1.5417,-.6446;4.807,-.0381,2.0124;5.9459,-1.4916,.2523;5.5789,-1.344,1.7402;2.532,-.0249,-.9823;2.627,1.1238,1.0202;-4.1505,.9845,-1.054;-2.1965,-.7296,.6024;-3.7526,2.7861,.5267;-5.112,2.3502,1.5767;-3.4783,2.469,2.2458;-5.32,-.0953,2.457;-4.0708,-1.27,2.0235;-3.694,.0515,3.138;-5.4674,-1.4369,.0048;.6421,2.5778,-.0118;.581,1.7062,-1.5776;-5.5902,-3.1144,-2.9843;-4.4059,-3.9993,-2.0336;-5.8662,-3.3653,-1.2512;-2.5288,-2.3069,-2.741;-3.7038,-1.44,-3.718;-2.7879,-.5769,-2.4737;4.2149,-2.5277,-.5895;4.9482,-1.3942,-1.6984;5.4882,.8224,2.014;4.3375,-.0471,3.0007;6.5484,-2.3905,.0988;6.5659,-.6392,-.049;6.4803,-1.3778,2.3572;4.9563,-2.1946,2.0411; Optimization Tetramethrin_RR CONF193 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 16 16 16 16 14 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 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 1 1 1 5.6000000 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3586 1.4462 1.2122 1.2073 1.2072 1.4253 1.4077 1.4077 1.4994 1.5374 1.5171 1.5183 1.5335 1.491 1.0876 1.4758 1.0826 1.0893 1.0948 1.0947 1.0952 1.0919 1.0939 1.3391 1.0876 1.5066 1.5064 1.0891 1.0891 1.0964 1.0965 1.0921 1.0963 1.0962 1.0896 1.3407 1.492 1.4956 1.4919 1.4958 1.5413 1.0974 1.0941 1.5412 1.0975 1.0941 1.5395 1.093 1.0963 1.0929 1.0962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 115.3049 124.4146 124.5509 110.3009 118.8025 119.1273 119.8982 115.0498 113.524 123.2159 113.7509 120.491 111.5422 115.5591 122.0375 115.5243 118.6262 116.8678 114.2408 112.0928 109.4456 110.6632 108.4663 108.2289 107.8234 110.2762 112.3352 110.2329 107.9473 107.812 108.0913 125.0691 116.4873 118.4247 122.4007 110.8467 126.7492 121.6048 123.2399 115.1552 107.5748 109.5547 109.4937 109.6067 109.7417 110.8078 110.7722 110.7299 112.0826 106.5556 108.2052 108.2899 110.4518 110.4052 112.9897 106.5188 108.1009 108.1258 125.0747 108.9129 126.0102 125.0624 108.9223 126.0144 109.7419 108.9764 110.0269 110.7538 111.5242 105.7257 109.6807 109.0502 109.9907 110.7192 111.5588 105.7539 111.8244 109.845 108.9544 110.2477 109.0212 106.8062 111.8016 109.848 108.9426 110.2424 109.044 106.8221 125.4133 128.6701 105.9126 125.4426 128.6554 105.9012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -0.6738 178.6993 -176.9986 63.9209 -57.7902 83.7614 -157.1913 -35.2883 -85.4629 33.5843 155.4874 7.8915 -172.7919 178.4415 -2.2419 -7.5679 172.7373 -178.1023 2.2029 -140.6665 7.7132 5.2055 153.5851 -2.113 144.5578 -143.0939 3.5769 -32.6359 87.7508 -153.5595 38.1418 158.5286 -82.7818 179.6752 -59.938 58.7516 -86.2606 34.1986 154.811 -155.2169 -34.7577 85.8547 61.3143 -178.2265 -57.6141 134.4659 -8.7475 -5.9538 -149.1672 -149.4433 32.1701 -76.2399 105.3735 62.6933 -115.6933 134.5078 -46.1528 -156.6886 22.6508 -12.5516 166.7878 -178.4716 1.6431 -0.1135 -179.9989 120.3862 -121.6181 -0.5766 -59.7198 58.276 179.3174 120.5381 -121.9131 -0.6883 -59.354 58.1948 179.4196 -0.9072 179.4157 179.6093 -0.0678 -13.8632 107.5713 -136.9361 165.5327 -73.0328 42.4598 -179.3155 1.3978 1.2071 -178.0796 -14.2272 107.1731 -137.2786 165.3952 -73.2045 42.3438 179.0318 -1.2866 -0.6414 179.0401 43.5475 166.2902 -77.0327 -76.814 45.9287 162.6059 165.733 -71.5243 45.1529 43.8945 166.6169 -76.692 -76.497 46.2254 162.9166 166.0151 -71.2625 45.4286 -61.2419 176.2606 59.2854 176.2449 53.7475 -63.2278 59.2993 -63.1982 179.8266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00060 0.00100 0.00130 0.00211 0.00228 0.00254 0.00262 0.00269 0.00309 0.00422 0.00438 0.00765 0.00819 0.01254 0.01362 0.01543 0.01808 0.01897 0.01990 0.02109 0.02231 0.02345 0.02535 0.02660 0.02861 0.03170 0.03541 0.03875 0.03939 0.04050 0.04097 0.04338 0.04506 0.04557 0.04587 0.04601 0.04662 0.04727 0.05106 0.05553 0.05575 0.05618 0.05751 0.05791 0.05964 0.06098 0.06113 0.06504 0.07003 0.07179 0.07639 0.08027 0.08147 0.08531 0.09268 0.09936 0.10035 0.10381 0.11966 0.12003 0.12116 0.12241 0.12510 0.12627 0.13404 0.13724 0.13952 0.14182 0.14479 0.14525 0.14576 0.14713 0.15062 0.15505 0.15856 0.16080 0.17428 0.17508 0.18379 0.18701 0.19031 0.20490 0.20769 0.20812 0.21018 0.21789 0.22224 0.22958 0.23688 0.24181 0.24188 0.24406 0.25169 0.25251 0.25731 0.26468 0.27263 0.29926 0.29932 0.30060 0.30358 0.31476 0.31667 0.31706 0.31932 0.32045 0.32204 0.32314 0.32362 0.32455 0.32490 0.32627 0.32670 0.32813 0.32991 0.33321 0.33329 0.33413 0.33515 0.33576 0.33709 0.33884 0.33966 0.34092 0.34096 0.34169 0.34241 0.34513 0.34717 0.34801 0.35286 0.35356 0.35637 0.38141 0.39902 0.44095 0.50171 0.61322 0.83334 0.84419 0.85795 Angle between quadratic step and forces= 79.61 degrees. 1 2 0.00059270 0.00000010 0.00000003 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 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 A89 A90 A91 A92 A93 A94 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56740 2.73291 2.29065 2.28145 2.28123 2.69343 2.66016 2.66024 2.83349 2.90524 2.86698 2.86923 2.89784 2.81765 2.05529 2.78894 2.04576 2.05852 2.06887 2.06876 2.06954 2.06334 2.06725 2.53059 2.05531 2.84714 2.84675 2.05816 2.05802 2.07186 2.07202 2.06377 2.07167 2.07152 2.05907 2.53349 2.81940 2.82635 2.81921 2.82658 2.91266 2.07381 2.06762 2.91240 2.07389 2.06760 2.90931 2.06538 2.07164 2.06536 2.07160 2.01245 2.17144 2.17382 1.92511 2.07350 2.07916 2.09262 2.00800 1.98137 2.15052 1.98533 2.10297 1.94678 2.01689 2.12996 2.01628 2.07042 2.03973 1.99388 1.95639 1.91019 1.93144 1.89309 1.88895 1.88187 1.92468 1.96062 1.92393 1.88404 1.88167 1.88655 2.18287 2.03309 2.06690 2.13630 1.93464 2.21219 2.12240 2.15094 2.00984 1.87753 1.91209 1.91103 1.91300 1.91535 1.93396 1.93334 1.93260 1.95621 1.85975 1.88854 1.89002 1.92775 1.92693 1.97204 1.85910 1.88672 1.88715 2.18297 1.90089 2.19929 2.18275 1.90105 2.19937 1.91536 1.90200 1.92033 1.93302 1.94646 1.84526 1.91429 1.90328 1.91970 1.93241 1.94707 1.84575 1.95170 1.91716 1.90161 1.92419 1.90278 1.86412 1.95131 1.91721 1.90141 1.92409 1.90318 1.86440 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2.952682 3.399447 4.587665 4.115743 4.922825 2.799126 2.460387 3.895820 0.000000 2.081362 2.667389 3.908570 2.648609 2.063857 4.996461 5.246269 4.033148 4.912142 6.068512 6.498392 2.678173 6.913666 1.089132 8.355600 6.282579 4.356928 4.069944 5.812392 5.318512 6.690293 6.543760 3.359643 2.668083 5.156964 4.401521 4.432502 5.973754 4.699666 6.984808 6.415557 5.925019 7.310521 0.000000 2.080547 2.592702 2.659290 3.904204 2.065469 5.268713 5.003380 3.991527 5.510189 6.451114 6.028644 2.632871 6.107780 1.089058 7.490221 5.160354 4.074227 4.357543 5.322811 5.812954 6.508282 6.729800 2.675389 3.357658 4.814809 4.289487 4.937012 6.540258 5.628333 7.371936 6.592782 6.576564 6.997556 1.793031 0.000000 7.163276 6.829656 8.250795 10.566139 9.009724 5.831395 4.524891 5.542229 7.009299 6.119822 3.206271 6.449823 2.154924 8.239789 1.096383 2.816189 10.058057 10.673182 10.663112 11.938747 12.090981 12.255742 8.917597 10.075758 4.753913 5.483520 7.107717 7.133948 7.936483 6.228643 5.548724 7.148542 3.429826 8.948641 7.956178 0.000000 6.569427 6.800192 7.478188 9.773400 8.269706 5.653923 4.542118 5.140729 7.046020 5.707951 3.212579 6.138315 2.154456 7.728781 1.096465 2.804830 9.030316 9.650803 9.527271 10.813920 10.893829 10.999486 8.064526 9.221418 5.085606 4.745658 7.281752 7.338206 7.811045 6.020178 4.901159 6.607740 3.442035 8.533963 7.591484 1.757664 0.000000 6.991931 6.864576 8.583082 10.232491 8.992663 5.090918 4.112983 5.080225 6.378564 4.968870 2.622164 6.291745 2.167902 8.261723 1.092098 3.490574 10.055839 10.497972 10.733117 11.646401 12.053920 12.000941 9.042123 9.871428 4.680061 4.883566 6.742960 6.421233 7.208947 4.974099 4.282157 5.971423 2.335611 8.900205 8.209301 1.772822 1.773836 0.000000 4.654639 4.927137 5.095136 7.923717 6.099845 5.032126 3.782343 3.950488 6.258628 5.668374 3.218948 4.376589 2.150649 5.539982 2.808445 1.096281 6.978033 7.711681 7.559203 9.030873 9.024717 9.313536 5.823413 7.245565 4.038473 3.711641 6.173641 6.855954 6.969812 6.300898 5.114000 6.440729 4.114779 6.431379 5.208561 3.175470 2.624592 3.804998 0.000000 5.470640 4.981884 6.166286 8.894226 7.075099 5.252210 3.779724 4.476568 6.241093 6.104327 3.225690 4.817432 2.150004 6.240420 2.799049 1.096200 8.263541 8.961487 8.942670 10.355585 10.434776 10.768916 6.955031 8.312816 3.629664 4.630595 5.989927 6.662003 7.134233 6.523122 5.755713 7.016409 4.119368 6.983208 5.730575 2.626867 3.143320 3.803668 1.756949 0.000000 3.722670 3.342139 4.951621 7.172634 5.469863 3.920606 2.594600 2.885754 4.884048 4.946607 2.668634 3.062655 2.176874 4.556140 3.495585 1.089614 6.889438 7.439393 7.761929 8.837340 9.194987 9.399346 5.552518 6.664891 2.512047 3.136121 4.608988 5.511391 5.659291 5.563772 4.727664 5.719057 3.749934 5.270465 4.167141 3.814768 3.811112 4.329593 1.769561 1.769774 0.000000 5.662422 7.699125 3.322846 5.409866 4.201841 8.841724 8.675187 7.415327 9.705541 9.222691 8.998606 6.923099 8.683564 5.432130 9.445151 7.861045 2.120164 3.135067 1.097411 3.649560 2.186022 2.947746 3.041494 4.294951 9.084751 6.764591 9.641807 10.746122 9.601688 10.301106 8.778512 9.115884 9.761651 6.258169 5.666418 10.110374 8.863988 10.137442 7.082027 8.583556 7.509677 0.000000 5.977109 7.742570 3.001888 5.533798 4.118868 9.459461 9.209622 7.986775 10.153043 10.077479 9.679218 7.205773 9.329895 5.344309 10.208480 8.298466 2.131001 3.295873 1.094137 3.953359 2.193226 3.496269 2.868077 4.372521 9.426623 7.535368 9.906070 11.223000 10.074096 11.153074 9.757569 10.008507 10.554028 6.096158 5.357231 10.755081 9.715972 11.001681 7.604342 8.884794 7.817726 1.747087 0.000000 6.180824 8.006224 5.412954 3.334718 4.187629 9.386264 9.810617 8.306104 9.657635 9.799708 10.680475 7.472386 10.878930 5.472233 12.004765 10.235966 3.133393 2.121045 3.645396 1.097454 2.944113 2.185498 4.293581 3.043853 10.116545 7.965888 9.563516 10.718695 9.119408 10.856120 9.785298 9.282845 11.365117 5.538027 6.145061 12.775476 11.727168 12.534749 9.832325 11.066531 9.517957 4.429815 4.357373 0.000000 5.623417 7.634558 5.531543 2.992883 4.129683 8.441739 8.996315 7.465951 8.830028 8.626946 9.780779 6.898130 10.070035 5.317566 11.126839 9.637397 3.296692 2.130448 3.955809 1.094127 3.496688 2.193531 4.373118 2.866929 9.463181 6.993599 8.921768 9.852355 8.245492 9.672916 8.552754 8.033348 10.346137 5.442511 6.176270 11.991154 10.835681 11.541386 9.231425 10.570902 9.001155 4.365553 4.926306 1.747440 0.000000 7.590744 9.624595 5.300244 6.273453 5.720794 10.889106 10.886309 9.530585 11.608061 11.224724 11.317586 8.923933 11.080629 7.115884 11.863936 10.265804 3.416493 3.868884 2.171159 3.496905 1.092952 2.174715 4.785031 5.345748 11.277762 8.915453 11.536543 12.673796 11.347252 12.316193 10.850218 10.959425 12.053951 7.718823 7.429943 12.544975 11.275376 12.525784 9.511437 10.980933 9.852614 2.436793 2.604461 3.887788 4.335934 0.000000 7.064830 8.925998 4.866987 5.306080 4.907387 10.561321 10.620977 9.227982 11.074116 11.066730 11.262866 8.392173 11.130306 6.305463 12.095427 10.243472 2.856581 3.076591 2.162200 2.775685 1.096265 2.161507 4.185744 4.445912 10.885226 8.786975 10.887388 12.163601 10.761644 12.159353 10.855012 10.765707 12.059775 6.740989 6.607313 12.748059 11.645171 12.784078 9.630202 10.934803 9.663130 3.063621 2.430461 2.748418 3.823167 1.757614 0.000000 7.537875 9.624446 6.272677 5.298804 5.722042 10.611890 10.948906 9.462717 11.157292 10.797685 11.554793 8.887511 11.600719 7.111650 12.503392 11.003608 3.868583 3.416201 3.497228 2.171070 2.174639 1.092940 5.345250 4.784734 11.411927 8.876149 11.198281 12.202032 10.676355 11.870206 10.556904 10.303896 12.177216 7.439286 7.732792 13.313356 12.027584 13.015627 10.393219 11.858729 10.482316 3.890745 4.335378 2.437788 2.603114 2.476031 2.518488 0.000000 6.407937 8.608467 5.294848 4.853823 4.921157 9.315476 9.583006 8.137238 10.031079 9.422609 10.057290 7.738973 10.060708 6.251790 10.884015 9.537706 3.072738 2.852231 2.776433 2.161913 2.161784 1.096242 4.441411 4.180941 10.130250 7.441682 10.146276 11.056360 9.640259 10.496792 9.074329 9.004300 10.647732 6.752973 6.888807 11.718806 10.368829 11.372605 8.883031 10.427646 9.108990 2.753381 3.824247 3.063677 2.432165 2.519096 3.062478 1.757766 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3101,-.6352,-.4708;1.8885,-1.2838,-1.9432;-1.9214,1.791,-1.4886;-2.5925,-2.4957,-.0137;-1.9469,-.4757,-.969;3.6519,-1.5709,.6637;3.9885,-.297,-.052;2.5221,-.6032,.2756;3.8072,-2.8871,-.0747;3.925,-1.6759,2.1535;4.6868,.847,.6014;1.594,-.8887,-.8358;4.519,2.136,.2796;-.6804,-.8553,-1.5013;5.2922,3.2293,.9702;3.5575,2.6039,-.7815;-3.7012,.7978,-.1482;-3.8978,-.4564,.2826;-4.6101,1.9496,.1224;-5.0482,-.9045,1.1202;-5.9595,1.4331,.6589;-5.7709,.3229,1.7087;-2.4377,.8435,-.9473;-2.7774,-1.3185,-.2062;4.1976,-.4315,-1.1108;2.0783,-.0517,1.0947;3.6007,-2.7863,-1.1395;4.8314,-3.2544,.0466;3.1295,-3.6425,.3356;4.9568,-1.9988,2.3284;3.7778,-.7255,2.6704;3.2609,-2.4165,2.6086;5.403,.5969,1.3807;-.6984,-1.9106,-1.7701;-.4461,-.2392,-2.3682;5.8909,3.7976,.2486;4.6114,3.9461,1.4444;5.9639,2.8362,1.7363;2.8149,3.2862,-.3516;4.0886,3.1691,-1.5561;3.0252,1.7849,-1.2644;-4.1324,2.6179,.85;-4.7408,2.5452,-.7861;-5.7326,-1.4979,.5006;-4.6978,-1.58,1.9063;-6.5317,2.2619,1.0835;-6.5475,1.0378,-.1776;-6.7382,.0225,2.1193;-5.1803,.717,2.5439; 0.4007876 0.1034578 0.0932242 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= 678 RedAO= T EigKep= 1.65D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.41D-07 NBFU= 677 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= 682 682 682 682 682 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08953192131 -1095.08953192 1 1.090454229601e+03 -6.640963889412e+03 2.410996646558e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15261 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 147 IRICut= 367 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 68.49% of shell-pairs survive, threshold= 0.20 IRatSp=68. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.23D-14 1.00D-09 XBig12= 2.84D+02 4.83D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.23D-14 1.00D-09 XBig12= 1.17D+02 2.13D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 1.23D+00 1.38D-01. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 4.96D-03 8.08D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 1.54D-05 2.74D-04. 118 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 2.15D-08 7.59D-06. 38 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 2.50D-11 3.24D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 3.05D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 894 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.792 0.962 264.368 -5.577 -13.436 195.393 323.512 6.307 415.223 -11.453 -33.475 304.196 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99189.700S 2024-10-10T02:52:12.000 -19.17126 -19.13491 -19.13488 -19.11028 -14.37162 -10.30684 -10.30684 -10.30322 -10.27493 -10.21446 -10.21365 -10.20065 -10.19766 -10.19755 -10.18977 -10.18955 -10.18830 -10.18551 -10.18048 -10.16684 -10.16546 -10.16409 -10.16220 -10.15771 -1.11516 -1.08944 -1.07346 -1.02593 -0.97493 -0.88707 -0.87805 -0.81194 -0.80937 -0.77836 -0.75008 -0.73398 -0.70376 -0.69467 -0.69211 -0.67784 -0.66655 -0.63831 -0.62637 -0.58112 -0.57447 -0.56723 -0.55583 -0.52796 -0.51382 -0.50311 -0.49849 -0.48848 -0.48755 -0.47321 -0.47025 -0.46499 -0.45756 -0.45689 -0.45520 -0.44474 -0.43824 -0.43387 -0.43204 -0.42412 -0.41938 -0.41240 -0.40796 -0.40492 -0.40311 -0.39510 -0.38789 -0.38686 -0.37952 -0.37165 -0.36890 -0.35677 -0.35580 -0.35430 -0.35310 -0.33802 -0.31611 -0.31355 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1.94850 1.95797 1.96866 1.97439 1.98244 1.98892 2.00444 2.01050 2.02635 2.03010 2.03825 2.05852 2.07072 2.07529 2.08491 2.09104 2.10420 2.12967 2.13783 2.15104 2.15861 2.16806 2.17347 2.17796 2.19151 2.19925 2.20527 2.20913 2.22474 2.23671 2.24835 2.25098 2.26487 2.27211 2.28133 2.30030 2.31401 2.31860 2.32242 2.36129 2.37330 2.38990 2.39610 2.41678 2.42039 2.43430 2.43695 2.45794 2.46205 2.46610 2.48560 2.48593 2.49902 2.50153 2.50574 2.51499 2.51899 2.52189 2.52848 2.53272 2.54189 2.54645 2.54701 2.55739 2.56412 2.57852 2.57864 2.58589 2.60119 2.60706 2.61884 2.63191 2.63942 2.64449 2.65375 2.65805 2.66437 2.68170 2.70027 2.70173 2.70915 2.71463 2.73404 2.74423 2.74812 2.74985 2.75468 2.76435 2.76795 2.77318 2.78826 2.79860 2.80215 2.81274 2.81926 2.82976 2.85139 2.85426 2.86194 2.86493 2.87927 2.89119 2.89625 2.90166 2.90384 2.90840 2.91508 2.93117 2.93333 2.94057 2.95135 2.95861 2.97815 2.99517 2.99714 3.00807 3.02326 3.06286 3.06849 3.07200 3.08528 3.10196 3.11494 3.11989 3.13321 3.16130 3.17374 3.18051 3.20398 3.21659 3.22841 3.24716 3.25316 3.29005 3.29828 3.35444 3.36419 3.36582 3.38242 3.38387 3.39921 3.46516 3.48847 3.49164 3.54222 3.56968 3.59200 3.62388 3.66020 3.67309 3.70158 3.71366 3.72723 3.75596 3.76069 3.78351 3.78915 3.81717 3.83104 3.83414 3.83743 3.83802 3.84049 3.84222 3.84676 3.86146 3.87280 3.89251 3.92919 4.01176 4.08301 4.11945 4.14557 4.15866 4.19247 4.22143 4.26363 4.27715 4.29415 4.31065 4.35366 4.46437 4.56218 4.59970 4.95711 5.01847 5.05730 5.07076 5.07882 5.12572 5.24722 5.28388 5.29267 5.41203 5.66046 5.75438 5.79849 5.89496 23.63736 23.69739 23.81253 23.81952 23.84847 23.85645 23.87495 23.88149 23.88706 23.91357 23.92979 23.93809 23.94156 23.96745 23.98866 23.99336 24.00186 24.19327 24.26763 35.54620 49.92578 50.00543 50.03451 50.07224 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 O O O O N 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 H H H H H H 0.002957 -0.237160 -0.284377 -0.288578 0.184372 0.456448 -0.282915 0.424062 -0.519112 -0.471772 -0.295219 -0.614063 0.480706 -0.278683 -0.514611 -0.753272 0.610482 0.666003 -0.698506 -0.676514 -0.284709 -0.301364 -0.183604 -0.122342 0.184145 0.161994 0.163533 0.140303 0.140823 0.144885 0.142281 0.149931 0.113900 0.202805 0.199842 0.145425 0.141929 0.135418 0.153827 0.148848 0.160603 0.181193 0.180993 0.180511 0.183383 0.153992 0.157939 0.154621 0.158644 -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 O O O O N C C C C C C C C C C C C C C C C C C C 0.002957 -0.237160 -0.284377 -0.288578 0.184372 0.456448 -0.098770 0.586056 -0.074454 -0.034675 -0.181319 -0.614063 0.480706 0.123965 -0.091839 -0.289993 0.610482 0.666003 -0.336320 -0.312620 0.027223 0.011901 -0.183604 -0.122342 -0.00000 -1.06860883e+00 7.04185574e-01 1.13432979e+00 2.64791680e+02 9.61525469e-01 2.64367882e+02 -5.57714584e+00 -1.34360200e+01 1.95392746e+02 -2.9167 -1.1751 -0.0004 0.0002 0.0006 3.5466 7.2501 18.5993 22.3102 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2367 18.5917 22.3074 25.4550 39.3805 72.9933 84.9982 100.2365 116.8833 119.4246 126.8474 133.0144 140.0757 180.1311 187.1334 206.1894 219.4659 230.1637 237.9624 251.4125 271.8922 286.7040 289.2330 295.6883 295.8759 338.0984 352.5182 362.5940 398.6256 419.2322 441.9399 464.8136 466.2801 482.6514 515.5588 519.0594 553.4749 575.9585 614.3750 658.8691 662.0893 728.6711 754.2095 773.3224 779.5652 789.5288 828.4464 831.0023 838.5109 848.8787 864.4397 872.8845 916.0063 924.1747 941.0336 954.4608 964.6739 978.7954 980.8653 986.9168 992.5480 1007.4184 1011.8016 1042.4564 1057.5315 1072.6189 1087.9525 1091.6574 1099.7162 1101.9300 1109.8827 1143.2481 1154.5095 1162.8538 1174.3219 1183.0950 1193.1289 1215.5338 1226.3757 1247.5124 1250.3934 1261.6712 1298.3774 1315.1434 1346.4505 1359.7008 1366.7590 1370.2798 1377.1037 1382.3116 1410.9360 1413.4381 1414.5870 1417.2091 1421.3381 1429.3729 1431.7288 1458.2302 1469.6357 1472.9117 1474.6947 1483.7948 1485.9010 1491.0791 1493.0399 1494.8768 1495.2130 1495.9174 1501.1348 1514.3239 1515.1615 1711.3713 1717.1176 1759.3668 1776.4478 1833.0911 3002.4923 3009.6106 3010.2718 3010.7239 3015.6347 3016.2542 3020.3123 3023.8564 3045.1901 3050.2271 3060.0356 3060.8877 3069.8321 3072.9371 3074.5241 3075.2675 3090.1359 3094.0147 3098.5620 3112.0364 3123.3055 3125.1212 3128.9388 3149.3326 3174.7388 4.2921 4.8391 4.5570 3.0784 4.9488 3.8142 4.9443 2.4811 3.7099 1.7907 2.0466 3.8271 4.4824 3.0724 1.2977 1.4072 3.7496 3.6245 2.2920 1.9029 1.8214 1.9829 2.5348 3.1719 2.6933 5.3629 2.9356 3.4718 2.4811 2.4277 3.2131 2.8291 2.8992 3.5952 5.8418 2.9501 2.8675 3.1731 6.4094 6.2714 4.5078 4.1356 5.0722 4.1850 4.7547 5.2704 2.5013 2.1313 2.2965 1.9448 3.7271 2.7191 1.6377 2.9531 2.3631 4.2676 1.4061 1.4742 2.6670 4.7903 1.8640 1.2633 1.5510 2.2455 1.6862 2.2064 1.6946 3.9366 1.9664 1.6930 1.4303 1.8732 1.1367 2.0418 2.7048 1.7204 2.2260 2.3932 2.3853 2.2603 1.8020 1.2750 1.2276 1.8053 1.2894 1.4727 1.4277 1.3395 1.5297 1.5642 1.6560 1.6702 3.1550 2.0001 1.2387 1.4452 1.3292 2.1552 1.1016 1.0456 1.0774 1.0498 1.0918 1.0468 1.0479 1.0628 1.0895 1.0775 1.0913 1.0673 1.1570 9.0519 6.6477 11.3066 12.9560 12.4601 1.0380 1.0725 1.0709 1.0408 1.0375 1.0660 1.0385 1.0614 1.0994 1.0987 1.0898 1.0916 1.1015 1.0946 1.1041 1.1004 1.0557 1.0997 1.1007 1.0872 1.0958 1.0881 1.0969 1.1130 1.0888 0.0001 0.0010 0.0013 0.0012 0.0045 0.0120 0.0210 0.0147 0.0299 0.0150 0.0194 0.0399 0.0518 0.0587 0.0268 0.0352 0.1064 0.1131 0.0765 0.0709 0.0793 0.0960 0.1249 0.1634 0.1389 0.3612 0.2149 0.2689 0.2323 0.2514 0.3697 0.3601 0.3714 0.4934 0.9149 0.4683 0.5175 0.6202 1.4254 1.6040 1.1643 1.2938 1.6999 1.4746 1.7025 1.9357 1.0114 0.8671 0.9513 0.8257 1.6409 1.2207 0.8096 1.4861 1.2329 2.2906 0.7709 0.8321 1.5118 2.7490 1.0819 0.7554 0.9355 1.4377 1.1110 1.4956 1.1818 2.7641 1.4011 1.2112 1.0381 1.4425 0.8927 1.6268 2.1977 1.4188 1.8671 2.0833 2.1137 2.0725 1.6600 1.1958 1.2193 1.8397 1.3772 1.6042 1.5714 1.4819 1.7092 1.7610 1.9423 1.9660 3.7197 2.3668 1.4744 1.7397 1.6053 2.7001 1.4018 1.3365 1.3804 1.3618 1.4202 1.3713 1.3763 1.3993 1.4351 1.4207 1.4489 1.4421 1.5649 15.6199 11.5484 20.6203 24.0894 24.6683 5.5131 5.7234 5.7175 5.5586 5.5592 5.7139 5.5817 5.7182 6.0064 6.0228 6.0126 6.0257 6.1158 6.0897 6.1491 6.1317 5.9394 6.2026 6.2267 6.2036 6.2979 6.2614 6.3273 6.5041 6.4656 0.1893 0.1528 0.4435 0.1546 0.0271 1.3288 1.1098 0.1517 0.0641 3.1318 3.1913 0.4425 0.6342 0.9586 0.0702 1.1706 0.1916 1.1876 1.8640 1.7944 0.3460 2.0674 4.7447 0.7440 4.4451 13.2801 0.8507 2.8490 0.1848 2.2983 2.8681 1.9257 2.5151 6.9857 11.3282 3.2813 2.1561 5.2035 34.1216 0.7211 0.8409 11.7555 11.4490 3.8355 28.6757 12.8908 4.7703 5.6836 1.3847 0.8411 33.0147 3.6201 0.6717 58.6268 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tetramethrin_RR CONF193 gas Redundant internal coordinates found in file. 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3101,-.6352,-.4708;1.8885,-1.2838,-1.9432;-1.9214,1.791,-1.4886;-2.5925,-2.4957,-.0137;-1.9469,-.4757,-.969;3.6519,-1.5709,.6637;3.9885,-.297,-.052;2.5221,-.6032,.2756;3.8072,-2.8871,-.0747;3.925,-1.6759,2.1535;4.6868,.847,.6014;1.594,-.8887,-.8358;4.519,2.136,.2796;-.6804,-.8553,-1.5013;5.2922,3.2293,.9702;3.5575,2.6039,-.7815;-3.7012,.7978,-.1482;-3.8978,-.4564,.2826;-4.6101,1.9496,.1224;-5.0482,-.9045,1.1202;-5.9595,1.4331,.6589;-5.7709,.3229,1.7087;-2.4377,.8435,-.9473;-2.7774,-1.3185,-.2062;4.1976,-.4315,-1.1108;2.0783,-.0517,1.0947;3.6007,-2.7863,-1.1395;4.8314,-3.2544,.0466;3.1295,-3.6425,.3356;4.9568,-1.9988,2.3284;3.7778,-.7255,2.6704;3.2609,-2.4165,2.6086;5.403,.5969,1.3807;-.6984,-1.9106,-1.7701;-.4461,-.2392,-2.3682;5.8909,3.7976,.2486;4.6114,3.9461,1.4444;5.9639,2.8362,1.7363;2.8149,3.2862,-.3516;4.0886,3.1691,-1.5561;3.0252,1.7849,-1.2644;-4.1324,2.6179,.85;-4.7408,2.5452,-.7861;-5.7326,-1.4979,.5006;-4.6978,-1.58,1.9063;-6.5317,2.2619,1.0835;-6.5475,1.0378,-.1776;-6.7382,.0225,2.1193;-5.1803,.717,2.5439; 0.4007876 0.1034578 0.0932242 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= 678 RedAO= T EigKep= 1.65D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.41D-07 NBFU= 677 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= 682 682 682 682 682 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08953192130 -1095.08953192 1 1.090454230307e+03 -6.640963890213e+03 2.410996646653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.04581 0.05219 0.05335 0.05738 0.06036 0.06413 0.06664 0.06905 0.07019 0.07323 0.07651 0.08176 0.08374 0.08500 0.08698 0.09570 0.09705 0.09884 0.10337 0.10500 0.10835 0.11125 0.11281 0.11674 0.11764 0.12188 0.12428 0.13126 0.13374 0.13864 0.14135 0.14266 0.14680 0.14778 0.14981 0.15220 0.15479 0.15714 0.15843 0.16188 0.16423 0.16526 0.17011 0.17249 0.17437 0.17756 0.17965 0.18361 0.18439 0.18536 0.19143 0.19322 0.19545 0.19601 0.20150 0.20295 0.20734 0.20773 0.21021 0.21282 0.21404 0.21734 0.21797 0.22280 0.22345 0.22541 0.22678 0.22952 0.23154 0.23386 0.23621 0.23870 0.23984 0.24260 0.24460 0.24642 0.25103 0.25358 0.25651 0.25884 0.25939 0.26571 0.26764 0.26827 0.27219 0.27309 0.27739 0.27799 0.28337 0.28593 0.28825 0.29029 0.29441 0.29700 0.30056 0.30140 0.30364 0.30600 0.31002 0.31202 0.31769 0.32536 0.32738 0.33030 0.33292 0.33899 0.34186 0.34252 0.34456 0.35130 0.35946 0.36194 0.37007 0.37631 0.37741 0.38138 0.38517 0.38836 0.39270 0.39568 0.39900 0.40437 0.40951 0.41378 0.42060 0.42605 0.43696 0.43753 0.44337 0.45302 0.45839 0.46130 0.46296 0.46678 0.46800 0.47471 0.47917 0.48588 0.50372 0.51199 0.51848 0.52347 0.52607 0.53361 0.54119 0.54790 0.54908 0.55692 0.56144 0.56566 0.56920 0.57618 0.58246 0.58777 0.59089 0.59975 0.60663 0.61252 0.61397 0.61790 0.62148 0.62180 0.63066 0.63573 0.63968 0.64417 0.64457 0.65227 0.65561 0.65643 0.65960 0.66447 0.66717 0.67090 0.67443 0.67657 0.68263 0.68542 0.68627 0.69724 0.70074 0.70317 0.70635 0.70739 0.71231 0.71629 0.71763 0.72233 0.72531 0.72649 0.73518 0.73938 0.73972 0.74861 0.75202 0.75585 0.75864 0.76769 0.77149 0.77397 0.77664 0.78028 0.78807 0.79603 0.80747 0.81445 0.82200 0.83371 0.84370 0.85907 0.86133 0.87786 0.88903 0.89744 0.90845 0.91636 0.92737 0.93016 0.93698 0.94238 0.95311 0.95986 0.97051 0.97358 0.98519 1.00033 1.01351 1.01500 1.02034 1.02692 1.04190 1.05408 1.05752 1.07187 1.08865 1.09068 1.10229 1.11199 1.11973 1.13049 1.13815 1.15089 1.15324 1.15792 1.16526 1.17926 1.18864 1.20861 1.21386 1.21546 1.22481 1.23861 1.24025 1.25059 1.25162 1.27241 1.27718 1.28976 1.29503 1.31550 1.32279 1.33209 1.34198 1.35511 1.35784 1.36389 1.37420 1.38271 1.38887 1.39979 1.40384 1.41043 1.42124 1.43617 1.44058 1.45134 1.45765 1.46534 1.47081 1.47514 1.48248 1.48544 1.49240 1.49764 1.50296 1.50956 1.51298 1.52233 1.53863 1.54008 1.55296 1.55630 1.56621 1.57126 1.57585 1.57791 1.58985 1.59424 1.59621 1.60291 1.61161 1.61424 1.61472 1.62336 1.63375 1.63592 1.64479 1.64847 1.65089 1.65450 1.66140 1.68057 1.68407 1.68695 1.69418 1.70394 1.70794 1.71272 1.71674 1.72316 1.73034 1.73432 1.73870 1.74143 1.74938 1.75770 1.76208 1.76883 1.77390 1.77801 1.79150 1.79338 1.80007 1.81157 1.81741 1.82131 1.83076 1.84299 1.85592 1.86698 1.87515 1.88713 1.89241 1.89718 1.90323 1.91102 1.92479 1.93733 1.94760 1.94850 1.95797 1.96866 1.97439 1.98244 1.98892 2.00444 2.01050 2.02635 2.03010 2.03825 2.05852 2.07072 2.07529 2.08491 2.09104 2.10420 2.12967 2.13783 2.15104 2.15861 2.16806 2.17347 2.17796 2.19151 2.19925 2.20527 2.20913 2.22474 2.23671 2.24835 2.25098 2.26487 2.27211 2.28133 2.30030 2.31401 2.31860 2.32242 2.36129 2.37330 2.38990 2.39610 2.41678 2.42039 2.43430 2.43695 2.45794 2.46205 2.46610 2.48560 2.48593 2.49902 2.50153 2.50574 2.51499 2.51899 2.52189 2.52848 2.53272 2.54189 2.54645 2.54701 2.55739 2.56412 2.57852 2.57864 2.58589 2.60119 2.60706 2.61884 2.63191 2.63942 2.64449 2.65375 2.65805 2.66437 2.68170 2.70027 2.70173 2.70915 2.71463 2.73404 2.74423 2.74812 2.74985 2.75468 2.76435 2.76795 2.77318 2.78826 2.79860 2.80215 2.81274 2.81926 2.82976 2.85139 2.85426 2.86194 2.86493 2.87927 2.89119 2.89625 2.90166 2.90384 2.90840 2.91508 2.93117 2.93333 2.94057 2.95135 2.95861 2.97815 2.99517 2.99714 3.00807 3.02326 3.06286 3.06849 3.07200 3.08528 3.10196 3.11494 3.11989 3.13321 3.16130 3.17374 3.18051 3.20398 3.21659 3.22841 3.24716 3.25316 3.29005 3.29828 3.35444 3.36419 3.36582 3.38242 3.38387 3.39921 3.46516 3.48847 3.49164 3.54222 3.56968 3.59200 3.62388 3.66020 3.67309 3.70158 3.71366 3.72723 3.75596 3.76069 3.78351 3.78915 3.81717 3.83104 3.83414 3.83743 3.83802 3.84049 3.84222 3.84676 3.86146 3.87280 3.89251 3.92919 4.01176 4.08301 4.11945 4.14557 4.15866 4.19247 4.22143 4.26363 4.27715 4.29415 4.31065 4.35366 4.46437 4.56218 4.59970 4.95711 5.01847 5.05730 5.07076 5.07882 5.12572 5.24722 5.28388 5.29267 5.41203 5.66046 5.75438 5.79849 5.89496 23.63736 23.69739 23.81253 23.81952 23.84847 23.85645 23.87495 23.88149 23.88706 23.91357 23.92979 23.93809 23.94156 23.96745 23.98866 23.99336 24.00186 24.19327 24.26763 35.54620 49.92578 50.00543 50.03451 50.07224 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 O O O O N 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 H H H H H H 0.002956 -0.237159 -0.284377 -0.288578 0.184372 0.456449 -0.282915 0.424062 -0.519112 -0.471772 -0.295219 -0.614064 0.480705 -0.278683 -0.514611 -0.753272 0.610482 0.666003 -0.698506 -0.676515 -0.284709 -0.301364 -0.183603 -0.122342 0.184145 0.161994 0.163533 0.140303 0.140823 0.144885 0.142281 0.149931 0.113900 0.202805 0.199842 0.145425 0.141929 0.135418 0.153827 0.148848 0.160603 0.181193 0.180993 0.180511 0.183383 0.153992 0.157939 0.154621 0.158644 -0.00000 -2.7161 1.7899 2.8832 4.3467 -117.2388 -151.6366 -146.8334 -3.0466 1.2623 1.4656 21.3308 -13.0670 -8.2638 -3.0466 1.2623 1.4656 -137.2089 18.4984 -1.3979 23.7212 26.6037 34.4751 -18.8049 -4.2730 7.4466 -18.3585 -11885.7815 -2715.0059 -1183.7675 -79.1229 -52.4087 -43.4671 18.2594 5.8509 -6.1135 -2494.4750 -2275.0971 -648.1118 -16.8104 -17.2349 31.8192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Tetramethrin_RR CONF193 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.0895319 RMSD=3.853e-09 Dipole=1.026401,-1.2658593,0.5182693 Quadrupole=16.0449336,-7.1173147,-8.9276189,-0.6521496,0.7540134,-2.0303638 PG=C01 [X(C19H25N1O4)] 0 -0.3599799195 0.7537103885 0.014858189 0 -1.8599991175 2.1947926784 -0.8530542081 0 2.1433225977 -0.3896975588 -2.0655195458 0 2.3288554306 1.8843996786 1.9089304569 0 1.9358981076 0.9805414522 -0.1978484818 0 -3.8507409232 0.6854710261 1.0826836128 0 -4.0191135573 0.1903771458 -0.3225856042 0 -2.6156021646 0.2198718471 0.2945137717 0 -4.0541816292 2.1618109533 1.3668424127 0 -4.2538986869 -0.2149836976 2.2367924649 0 -4.670702862 -1.1079758261 -0.6585920435 0 -1.6260048574 1.1727839701 -0.2447103749 0 -4.369571497 -1.8682650785 -1.7190416166 0 0.6904074722 1.6047569918 -0.4988314437 0 -5.1028894461 -3.1534133642 -2.0029529347 0 -3.2878209377 -1.5166211567 -2.7067206556 0 3.716796332 -0.5031635632 -0.2047956555 0 3.7713813231 0.1626869415 0.9575468935 0 4.6934913287 -1.5417159416 -0.6446026124 0 4.8070333501 -0.0380724762 2.0124243734 0 5.9459359082 -1.4916348947 0.2523443573 0 5.5788624386 -1.3439757827 1.7401739862 0 2.5320134359 -0.024899114 -0.9822868876 0 2.6270055575 1.1238221857 1.020167034 0 -4.1505410763 0.9845067507 -1.0540155504 0 -2.1964509465 -0.7296034771 0.6023581648 0 -3.7526012934 2.7861102603 0.5266517872 0 -5.1120377053 2.3501895908 1.5767052555 0 -3.4783320909 2.4689739077 2.2457678989 0 -5.3199849106 -0.0953286162 2.4570326221 0 -4.0707576543 -1.2700397795 2.023481762 0 -3.6940443911 0.0515438049 3.1380312869 0 -5.4673616914 -1.4369116098 0.0047806493 0 0.6421330071 2.5777508697 -0.0118401778 0 0.5809862262 1.7062217217 -1.5776177405 0 -5.5902051225 -3.1143991252 -2.984308075 0 -4.4059435265 -3.999321937 -2.033614028 0 -5.8661709923 -3.3652881924 -1.2511623555 0 -2.5287796499 -2.3068828289 -2.740997026 0 -3.7038396789 -1.4399626184 -3.7180100695 0 -2.7878930402 -0.5769232289 -2.4737007913 0 4.214926071 -2.5277458449 -0.5895412084 0 4.9482466498 -1.3941617433 -1.6983874821 0 5.4881997546 0.8224010371 2.0140245536 0 4.3375233296 -0.0471137543 3.0006515815 0 6.5484427232 -2.3904980497 0.0988059792 0 6.5658810809 -0.6391981351 -0.049014378 0 6.4803198129 -1.3777624954 2.357224547 0 4.956327748 -2.1946329431 2.0411368112 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.36,.7537,.0149;-1.86,2.1948,-.8531;2.1433,-.3897,-2.0655;2.3289,1.8844,1.9089;1.9359,.9805,-.1978;-3.8507,.6855,1.0827;-4.0191,.1904,-.3226;-2.6156,.2199,.2945;-4.0542,2.1618,1.3668;-4.2539,-.215,2.2368;-4.6707,-1.108,-.6586;-1.626,1.1728,-.2447;-4.3696,-1.8683,-1.719;.6904,1.6048,-.4988;-5.1029,-3.1534,-2.003;-3.2878,-1.5166,-2.7067;3.7168,-.5032,-.2048;3.7714,.1627,.9575;4.6935,-1.5417,-.6446;4.807,-.0381,2.0124;5.9459,-1.4916,.2523;5.5789,-1.344,1.7402;2.532,-.0249,-.9823;2.627,1.1238,1.0202;-4.1505,.9845,-1.054;-2.1965,-.7296,.6024;-3.7526,2.7861,.5267;-5.112,2.3502,1.5767;-3.4783,2.469,2.2458;-5.32,-.0953,2.457;-4.0708,-1.27,2.0235;-3.694,.0515,3.138;-5.4674,-1.4369,.0048;.6421,2.5778,-.0118;.581,1.7062,-1.5776;-5.5902,-3.1144,-2.9843;-4.4059,-3.9993,-2.0336;-5.8662,-3.3653,-1.2512;-2.5288,-2.3069,-2.741;-3.7038,-1.44,-3.718;-2.7879,-.5769,-2.4737;4.2149,-2.5277,-.5895;4.9482,-1.3942,-1.6984;5.4882,.8224,2.014;4.3375,-.0471,3.0007;6.5484,-2.3905,.0988;6.5659,-.6392,-.049;6.4803,-1.3778,2.3572;4.9563,-2.1946,2.0411; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tetramethrin_RR CONF193 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 16 16 16 16 14 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 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 1 1 1 5.6000000 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 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 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 702 A 678 A 678 1064 702 89 89 2044.4727637434 49 49 49 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 -0.0492824114 0.000000 2.253896 0.000000 3.449910 4.916935 0.000000 3.477902 5.027067 4.582815 0.000000 2.316841 4.038878 2.325677 2.325918 0.000000 3.651071 3.160409 6.855361 6.348821 5.933972 0.000000 3.717589 2.993469 6.430391 6.938738 6.008501 1.499416 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2.439465 3.477740 2.317979 7.767759 7.767829 6.393071 8.364223 8.341246 8.421512 5.599636 8.339412 3.699840 9.383179 7.506756 0.000000 4.278565 6.254612 3.477734 2.439325 2.317935 7.641054 7.895018 6.421561 8.087240 8.135369 8.688802 5.621165 8.807043 3.700406 9.925410 8.128916 1.340663 0.000000 5.589404 7.546733 3.138393 4.883677 3.763734 8.997099 8.888944 7.576805 9.709985 9.493073 9.374244 6.889445 9.132369 5.093743 10.020567 8.243440 1.491963 2.514390 0.000000 5.596000 7.592495 4.883505 3.138148 3.763814 8.737562 9.132652 7.623206 9.152999 9.065436 9.904873 6.924219 10.073903 5.094301 11.137108 9.485942 2.514158 1.491860 3.055099 0.000000 6.697951 8.703119 4.587660 5.217773 4.732307 10.069962 10.122348 8.731035 10.704771 10.469217 10.662552 8.042417 10.508944 6.145933 11.398439 9.696337 2.480951 2.821840 1.541311 2.551044 0.000000 6.530456 8.636225 5.215063 4.584041 4.736085 9.667904 9.936315 8.466688 10.257946 9.909816 10.529167 7.885681 10.545729 6.132305 11.462325 9.920824 2.820844 2.479824 2.551498 1.541176 1.539540 0.000000 3.156605 4.922754 1.207291 3.470711 1.407696 6.745983 6.587778 5.309245 7.326532 7.513136 7.290882 4.389485 7.181412 2.506196 8.313910 6.250550 1.495640 2.309584 2.662095 3.760876 3.915418 4.293605 0.000000 3.173281 4.978870 3.470757 1.207175 1.407736 6.492862 6.844356 5.369230 6.770219 7.114733 7.813815 4.437388 8.087518 2.507801 9.337306 7.473072 2.309818 1.495760 3.761238 2.662160 4.294819 3.914319 2.310499 0.000000 3.945138 2.598415 6.521066 7.181325 6.146363 2.178253 1.087614 2.181567 2.693675 3.504123 2.192125 2.657763 2.937438 4.911998 4.350843 3.119513 8.051667 8.214537 9.206863 9.522965 10.477438 10.387041 6.758741 7.089202 0.000000 2.432694 3.283827 5.105560 5.386886 4.543263 2.229310 2.241425 1.082571 3.520778 2.677555 2.802692 2.159169 3.377558 3.872442 4.594549 3.572183 5.972375 6.044614 7.048811 7.177416 8.185454 7.882105 5.036475 5.184157 3.082242 0.000000 3.987789 2.415613 7.181018 6.301420 6.011988 2.175198 2.744096 2.816422 1.089321 3.490336 4.172723 2.778531 5.204517 4.710365 6.595462 5.402242 8.194281 7.979871 9.562343 9.135145 10.603583 10.276500 7.048053 6.611062 2.429535 3.845462 0.000000 5.250730 4.062467 8.568141 7.462856 7.395835 2.146209 3.076781 3.523416 1.094801 2.784283 4.141285 4.105638 5.404495 6.207406 6.565339 6.052085 9.447946 9.169714 10.780980 10.211837 11.781016 11.312335 8.403630 7.855349 3.116129 4.351451 1.772204 0.000000 4.200382 3.506690 7.639516 5.846248 6.123772 2.161559 3.475757 3.100025 1.094743 2.793781 4.759372 3.363585 5.943540 5.065381 7.232016 6.359906 8.161418 7.716010 9.550841 8.659504 10.415229 9.840070 7.263883 6.370767 3.680228 3.817710 1.769508 1.769392 0.000000 5.593454 5.307809 8.731614 7.919880 7.800880 2.158046 3.082235 3.476999 2.808105 1.095154 3.339781 4.749001 4.635319 6.910300 5.412068 5.728360 9.429479 9.217807 10.582149 10.136935 11.564225 10.993538 8.572500 8.167348 3.855010 3.687626 3.806015 2.607447 3.164169 0.000000 4.679744 5.016670 7.490643 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4.069944 5.812392 5.318512 6.690293 6.543760 3.359643 2.668083 5.156964 4.401521 4.432502 5.973754 4.699666 6.984808 6.415557 5.925019 7.310521 0.000000 2.080547 2.592702 2.659290 3.904204 2.065469 5.268713 5.003380 3.991527 5.510189 6.451114 6.028644 2.632871 6.107780 1.089058 7.490221 5.160354 4.074227 4.357543 5.322811 5.812954 6.508282 6.729800 2.675389 3.357658 4.814809 4.289487 4.937012 6.540258 5.628333 7.371936 6.592782 6.576564 6.997556 1.793031 0.000000 7.163276 6.829656 8.250795 10.566139 9.009724 5.831395 4.524891 5.542229 7.009299 6.119822 3.206271 6.449823 2.154924 8.239789 1.096383 2.816189 10.058057 10.673182 10.663112 11.938747 12.090981 12.255742 8.917597 10.075758 4.753913 5.483520 7.107717 7.133948 7.936483 6.228643 5.548724 7.148542 3.429826 8.948641 7.956178 0.000000 6.569427 6.800192 7.478188 9.773400 8.269706 5.653923 4.542118 5.140729 7.046020 5.707951 3.212579 6.138315 2.154456 7.728781 1.096465 2.804830 9.030316 9.650803 9.527271 10.813920 10.893829 10.999486 8.064526 9.221418 5.085606 4.745658 7.281752 7.338206 7.811045 6.020178 4.901159 6.607740 3.442035 8.533963 7.591484 1.757664 0.000000 6.991931 6.864576 8.583082 10.232491 8.992663 5.090918 4.112983 5.080225 6.378564 4.968870 2.622164 6.291745 2.167902 8.261723 1.092098 3.490574 10.055839 10.497972 10.733117 11.646401 12.053920 12.000941 9.042123 9.871428 4.680061 4.883566 6.742960 6.421233 7.208947 4.974099 4.282157 5.971423 2.335611 8.900205 8.209301 1.772822 1.773836 0.000000 4.654639 4.927137 5.095136 7.923717 6.099845 5.032126 3.782343 3.950488 6.258628 5.668374 3.218948 4.376589 2.150649 5.539982 2.808445 1.096281 6.978033 7.711681 7.559203 9.030873 9.024717 9.313536 5.823413 7.245565 4.038473 3.711641 6.173641 6.855954 6.969812 6.300898 5.114000 6.440729 4.114779 6.431379 5.208561 3.175470 2.624592 3.804998 0.000000 5.470640 4.981884 6.166286 8.894226 7.075099 5.252210 3.779724 4.476568 6.241093 6.104327 3.225690 4.817432 2.150004 6.240420 2.799049 1.096200 8.263541 8.961487 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3.063621 2.430461 2.748418 3.823167 1.757614 0.000000 7.537875 9.624446 6.272677 5.298804 5.722042 10.611890 10.948906 9.462717 11.157292 10.797685 11.554793 8.887511 11.600719 7.111650 12.503392 11.003608 3.868583 3.416201 3.497228 2.171070 2.174639 1.092940 5.345250 4.784734 11.411927 8.876149 11.198281 12.202032 10.676355 11.870206 10.556904 10.303896 12.177216 7.439286 7.732792 13.313356 12.027584 13.015627 10.393219 11.858729 10.482316 3.890745 4.335378 2.437788 2.603114 2.476031 2.518488 0.000000 6.407937 8.608467 5.294848 4.853823 4.921157 9.315476 9.583006 8.137238 10.031079 9.422609 10.057290 7.738973 10.060708 6.251790 10.884015 9.537706 3.072738 2.852231 2.776433 2.161913 2.161784 1.096242 4.441411 4.180941 10.130250 7.441682 10.146276 11.056360 9.640259 10.496792 9.074329 9.004300 10.647732 6.752973 6.888807 11.718806 10.368829 11.372605 8.883031 10.427646 9.108990 2.753381 3.824247 3.063677 2.432165 2.519096 3.062478 1.757766 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3101,-.6352,-.4708;1.8885,-1.2838,-1.9432;-1.9214,1.791,-1.4886;-2.5925,-2.4957,-.0137;-1.9469,-.4757,-.969;3.6519,-1.5709,.6637;3.9885,-.297,-.052;2.5221,-.6032,.2756;3.8072,-2.8871,-.0747;3.925,-1.6759,2.1535;4.6868,.847,.6014;1.594,-.8887,-.8358;4.519,2.136,.2796;-.6804,-.8553,-1.5013;5.2922,3.2293,.9702;3.5575,2.6039,-.7815;-3.7012,.7978,-.1482;-3.8978,-.4564,.2826;-4.6101,1.9496,.1224;-5.0482,-.9045,1.1202;-5.9595,1.4331,.6589;-5.7709,.3229,1.7087;-2.4377,.8435,-.9473;-2.7774,-1.3185,-.2062;4.1976,-.4315,-1.1108;2.0783,-.0517,1.0947;3.6007,-2.7863,-1.1395;4.8314,-3.2544,.0466;3.1295,-3.6425,.3356;4.9568,-1.9988,2.3284;3.7778,-.7255,2.6704;3.2609,-2.4165,2.6086;5.403,.5969,1.3807;-.6984,-1.9106,-1.7701;-.4461,-.2392,-2.3682;5.8909,3.7976,.2486;4.6114,3.9461,1.4444;5.9639,2.8362,1.7363;2.8149,3.2862,-.3516;4.0886,3.1691,-1.5561;3.0252,1.7849,-1.2644;-4.1324,2.6179,.85;-4.7408,2.5452,-.7861;-5.7326,-1.4979,.5006;-4.6978,-1.58,1.9063;-6.5317,2.2619,1.0835;-6.5475,1.0378,-.1776;-6.7382,.0225,2.1193;-5.1803,.717,2.5439; 0.4007876 0.1034578 0.0932242 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= 678 RedAO= T EigKep= 1.65D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.41D-07 NBFU= 677 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= 682 682 682 682 682 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08953192130 -1095.08953192 1 1.090454230307e+03 -6.640963890213e+03 2.410996646653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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 3.3657 368.37 0.0000 0.000 89 90 0.70614 -1094.96584312 2 Singlet-A 3.6430 340.34 0.0000 0.000 87 90 0.69936 3 Singlet-A 3.9495 313.92 0.0029 0.000 83 90 0.12751 86 90 -0.23443 88 90 0.64556 4 Singlet-A 4.3156 287.29 0.0002 0.000 81 90 -0.18297 82 90 0.23551 83 90 0.59415 86 90 -0.12482 88 90 -0.15567 5 Singlet-A 4.5308 273.65 0.0127 0.000 81 90 -0.12421 82 90 0.17745 85 90 0.30105 86 90 0.54884 88 90 0.21920 6 Singlet-A 4.7034 263.60 0.0002 0.000 85 90 0.62650 86 90 -0.31538 7 Singlet-A 5.0926 243.46 0.0066 0.000 82 90 0.18002 83 90 -0.13844 84 90 0.66781 8 Singlet-A 5.1693 239.85 0.0025 0.000 81 90 0.53331 82 90 0.44535 84 90 -0.10669 9 Singlet-A 5.4602 227.07 0.1600 0.000 88 91 0.13803 89 91 0.64772 89 96 -0.11979 10 Singlet-A 5.5826 222.09 0.2705 0.000 81 90 -0.39379 82 90 0.41019 83 90 -0.29653 84 90 -0.18320 86 90 -0.14436 PT32195.700S 2024-10-10T04:25:42.000 -19.17126 -19.13491 -19.13488 -19.11028 -14.37162 -10.30684 -10.30684 -10.30322 -10.27493 -10.21446 -10.21365 -10.20065 -10.19766 -10.19755 -10.18977 -10.18955 -10.18830 -10.18551 -10.18048 -10.16684 -10.16546 -10.16409 -10.16220 -10.15771 -1.11516 -1.08944 -1.07346 -1.02593 -0.97493 -0.88707 -0.87805 -0.81194 -0.80937 -0.77836 -0.75008 -0.73398 -0.70376 -0.69467 -0.69211 -0.67784 -0.66655 -0.63831 -0.62637 -0.58112 -0.57447 -0.56723 -0.55583 -0.52796 -0.51382 -0.50311 -0.49849 -0.48848 -0.48755 -0.47321 -0.47025 -0.46499 -0.45756 -0.45689 -0.45520 -0.44474 -0.43824 -0.43387 -0.43204 -0.42412 -0.41938 -0.41240 -0.40796 -0.40492 -0.40311 -0.39510 -0.38789 -0.38686 -0.37952 -0.37165 -0.36890 -0.35677 -0.35580 -0.35430 -0.35310 -0.33802 -0.31611 -0.31355 -0.30666 -0.30174 -0.28885 -0.28732 -0.28292 -0.27313 -0.23740 -0.09954 -0.01489 -0.01045 0.00034 0.01045 0.01163 0.01224 0.01408 0.01746 0.02300 0.02566 0.03448 0.03573 0.03667 0.03732 0.04269 0.04441 0.04581 0.05219 0.05335 0.05738 0.06036 0.06413 0.06664 0.06905 0.07019 0.07323 0.07651 0.08176 0.08374 0.08500 0.08698 0.09570 0.09705 0.09884 0.10337 0.10500 0.10835 0.11125 0.11281 0.11674 0.11764 0.12188 0.12428 0.13126 0.13374 0.13864 0.14135 0.14266 0.14680 0.14778 0.14981 0.15220 0.15479 0.15714 0.15843 0.16188 0.16423 0.16526 0.17011 0.17249 0.17437 0.17756 0.17965 0.18361 0.18439 0.18536 0.19143 0.19322 0.19545 0.19601 0.20150 0.20295 0.20734 0.20773 0.21021 0.21282 0.21404 0.21734 0.21797 0.22280 0.22345 0.22541 0.22678 0.22952 0.23154 0.23386 0.23621 0.23870 0.23984 0.24260 0.24460 0.24642 0.25103 0.25358 0.25651 0.25884 0.25939 0.26571 0.26764 0.26827 0.27219 0.27309 0.27739 0.27799 0.28337 0.28593 0.28825 0.29029 0.29441 0.29700 0.30056 0.30140 0.30364 0.30600 0.31002 0.31202 0.31769 0.32536 0.32738 0.33030 0.33292 0.33899 0.34186 0.34252 0.34456 0.35130 0.35946 0.36194 0.37007 0.37631 0.37741 0.38138 0.38517 0.38836 0.39270 0.39568 0.39900 0.40437 0.40951 0.41378 0.42060 0.42605 0.43696 0.43753 0.44337 0.45302 0.45839 0.46130 0.46296 0.46678 0.46800 0.47471 0.47917 0.48588 0.50372 0.51199 0.51848 0.52347 0.52607 0.53361 0.54119 0.54790 0.54908 0.55692 0.56144 0.56566 0.56920 0.57618 0.58246 0.58777 0.59089 0.59975 0.60663 0.61252 0.61397 0.61790 0.62148 0.62180 0.63066 0.63573 0.63968 0.64417 0.64457 0.65227 0.65561 0.65643 0.65960 0.66447 0.66717 0.67090 0.67443 0.67657 0.68263 0.68542 0.68627 0.69724 0.70074 0.70317 0.70635 0.70739 0.71231 0.71629 0.71763 0.72233 0.72531 0.72649 0.73518 0.73938 0.73972 0.74861 0.75202 0.75585 0.75864 0.76769 0.77149 0.77397 0.77664 0.78028 0.78807 0.79603 0.80747 0.81445 0.82200 0.83371 0.84370 0.85907 0.86133 0.87786 0.88903 0.89744 0.90845 0.91636 0.92737 0.93016 0.93698 0.94238 0.95311 0.95986 0.97051 0.97358 0.98519 1.00033 1.01351 1.01500 1.02034 1.02692 1.04190 1.05408 1.05752 1.07187 1.08865 1.09068 1.10229 1.11199 1.11973 1.13049 1.13815 1.15089 1.15324 1.15792 1.16526 1.17926 1.18864 1.20861 1.21386 1.21546 1.22481 1.23861 1.24025 1.25059 1.25162 1.27241 1.27718 1.28976 1.29503 1.31550 1.32279 1.33209 1.34198 1.35511 1.35784 1.36389 1.37420 1.38271 1.38887 1.39979 1.40384 1.41043 1.42124 1.43617 1.44058 1.45134 1.45765 1.46534 1.47081 1.47514 1.48248 1.48544 1.49240 1.49764 1.50296 1.50956 1.51298 1.52233 1.53863 1.54008 1.55296 1.55630 1.56621 1.57126 1.57585 1.57791 1.58985 1.59424 1.59621 1.60291 1.61161 1.61424 1.61472 1.62336 1.63375 1.63592 1.64479 1.64847 1.65089 1.65450 1.66140 1.68057 1.68407 1.68695 1.69418 1.70394 1.70794 1.71272 1.71674 1.72316 1.73034 1.73432 1.73870 1.74143 1.74938 1.75770 1.76208 1.76883 1.77390 1.77801 1.79150 1.79338 1.80007 1.81157 1.81741 1.82131 1.83076 1.84299 1.85592 1.86698 1.87515 1.88713 1.89241 1.89718 1.90323 1.91102 1.92479 1.93733 1.94760 1.94850 1.95797 1.96866 1.97439 1.98244 1.98892 2.00444 2.01050 2.02635 2.03010 2.03825 2.05852 2.07072 2.07529 2.08491 2.09104 2.10420 2.12967 2.13783 2.15104 2.15861 2.16806 2.17347 2.17796 2.19151 2.19925 2.20527 2.20913 2.22474 2.23671 2.24835 2.25098 2.26487 2.27211 2.28133 2.30030 2.31401 2.31860 2.32242 2.36129 2.37330 2.38990 2.39610 2.41678 2.42039 2.43430 2.43695 2.45794 2.46205 2.46610 2.48560 2.48593 2.49902 2.50153 2.50574 2.51499 2.51899 2.52189 2.52848 2.53272 2.54189 2.54645 2.54701 2.55739 2.56412 2.57852 2.57864 2.58589 2.60119 2.60706 2.61884 2.63191 2.63942 2.64449 2.65375 2.65805 2.66437 2.68170 2.70027 2.70173 2.70915 2.71463 2.73404 2.74423 2.74812 2.74985 2.75468 2.76435 2.76795 2.77318 2.78826 2.79860 2.80215 2.81274 2.81926 2.82976 2.85139 2.85426 2.86194 2.86493 2.87927 2.89119 2.89625 2.90166 2.90384 2.90840 2.91508 2.93117 2.93333 2.94057 2.95135 2.95861 2.97815 2.99517 2.99714 3.00807 3.02326 3.06286 3.06849 3.07200 3.08528 3.10196 3.11494 3.11989 3.13321 3.16130 3.17374 3.18051 3.20398 3.21659 3.22841 3.24716 3.25316 3.29005 3.29828 3.35444 3.36419 3.36582 3.38242 3.38387 3.39921 3.46516 3.48847 3.49164 3.54222 3.56968 3.59200 3.62388 3.66020 3.67309 3.70158 3.71366 3.72723 3.75596 3.76069 3.78351 3.78915 3.81717 3.83104 3.83414 3.83743 3.83802 3.84049 3.84222 3.84676 3.86146 3.87280 3.89251 3.92919 4.01176 4.08301 4.11945 4.14557 4.15866 4.19247 4.22143 4.26363 4.27715 4.29415 4.31065 4.35366 4.46437 4.56218 4.59970 4.95711 5.01847 5.05730 5.07076 5.07882 5.12572 5.24722 5.28388 5.29267 5.41203 5.66046 5.75438 5.79849 5.89496 23.63736 23.69739 23.81253 23.81952 23.84847 23.85645 23.87495 23.88149 23.88706 23.91357 23.92979 23.93809 23.94156 23.96745 23.98866 23.99336 24.00186 24.19327 24.26763 35.54620 49.92578 50.00543 50.03451 50.07224 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 O O O O N 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 H H H H H H 0.002956 -0.237159 -0.284377 -0.288578 0.184372 0.456449 -0.282915 0.424062 -0.519112 -0.471772 -0.295219 -0.614064 0.480705 -0.278683 -0.514611 -0.753272 0.610482 0.666003 -0.698506 -0.676515 -0.284709 -0.301364 -0.183603 -0.122342 0.184145 0.161994 0.163533 0.140303 0.140823 0.144885 0.142281 0.149931 0.113900 0.202805 0.199842 0.145425 0.141929 0.135418 0.153827 0.148848 0.160603 0.181193 0.180993 0.180511 0.183383 0.153992 0.157939 0.154621 0.158644 -0.00000 -2.7161 1.7899 2.8832 4.3467 -117.2388 -151.6366 -146.8334 -3.0466 1.2623 1.4656 21.3308 -13.0670 -8.2638 -3.0466 1.2623 1.4656 -137.2089 18.4984 -1.3979 23.7212 26.6037 34.4751 -18.8049 -4.2730 7.4466 -18.3585 -11885.7815 -2715.0059 -1183.7675 -79.1229 -52.4087 -43.4671 18.2594 5.8509 -6.1135 -2494.4750 -2275.0971 -648.1118 -16.8104 -17.2349 31.8192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Tetramethrin_RR CONF193 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.0895319 RMSD=3.895e-09 PG=C01 [X(C19H25N1O4)] 0 -0.3599799195 0.7537103885 0.014858189 0 -1.8599991175 2.1947926784 -0.8530542081 0 2.1433225977 -0.3896975588 -2.0655195458 0 2.3288554306 1.8843996786 1.9089304569 0 1.9358981076 0.9805414522 -0.1978484818 0 -3.8507409232 0.6854710261 1.0826836128 0 -4.0191135573 0.1903771458 -0.3225856042 0 -2.6156021646 0.2198718471 0.2945137717 0 -4.0541816292 2.1618109533 1.3668424127 0 -4.2538986869 -0.2149836976 2.2367924649 0 -4.670702862 -1.1079758261 -0.6585920435 0 -1.6260048574 1.1727839701 -0.2447103749 0 -4.369571497 -1.8682650785 -1.7190416166 0 0.6904074722 1.6047569918 -0.4988314437 0 -5.1028894461 -3.1534133642 -2.0029529347 0 -3.2878209377 -1.5166211567 -2.7067206556 0 3.716796332 -0.5031635632 -0.2047956555 0 3.7713813231 0.1626869415 0.9575468935 0 4.6934913287 -1.5417159416 -0.6446026124 0 4.8070333501 -0.0380724762 2.0124243734 0 5.9459359082 -1.4916348947 0.2523443573 0 5.5788624386 -1.3439757827 1.7401739862 0 2.5320134359 -0.024899114 -0.9822868876 0 2.6270055575 1.1238221857 1.020167034 0 -4.1505410763 0.9845067507 -1.0540155504 0 -2.1964509465 -0.7296034771 0.6023581648 0 -3.7526012934 2.7861102603 0.5266517872 0 -5.1120377053 2.3501895908 1.5767052555 0 -3.4783320909 2.4689739077 2.2457678989 0 -5.3199849106 -0.0953286162 2.4570326221 0 -4.0707576543 -1.2700397795 2.023481762 0 -3.6940443911 0.0515438049 3.1380312869 0 -5.4673616914 -1.4369116098 0.0047806493 0 0.6421330071 2.5777508697 -0.0118401778 0 0.5809862262 1.7062217217 -1.5776177405 0 -5.5902051225 -3.1143991252 -2.984308075 0 -4.4059435265 -3.999321937 -2.033614028 0 -5.8661709923 -3.3652881924 -1.2511623555 0 -2.5287796499 -2.3068828289 -2.740997026 0 -3.7038396789 -1.4399626184 -3.7180100695 0 -2.7878930402 -0.5769232289 -2.4737007913 0 4.214926071 -2.5277458449 -0.5895412084 0 4.9482466498 -1.3941617433 -1.6983874821 0 5.4881997546 0.8224010371 2.0140245536 0 4.3375233296 -0.0471137543 3.0006515815 0 6.5484427232 -2.3904980497 0.0988059792 0 6.5658810809 -0.6391981351 -0.049014378 0 6.4803198129 -1.3777624954 2.357224547 0 4.956327748 -2.1946329431 2.0411368112 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.36,.7537,.0149;-1.86,2.1948,-.8531;2.1433,-.3897,-2.0655;2.3289,1.8844,1.9089;1.9359,.9805,-.1978;-3.8507,.6855,1.0827;-4.0191,.1904,-.3226;-2.6156,.2199,.2945;-4.0542,2.1618,1.3668;-4.2539,-.215,2.2368;-4.6707,-1.108,-.6586;-1.626,1.1728,-.2447;-4.3696,-1.8683,-1.719;.6904,1.6048,-.4988;-5.1029,-3.1534,-2.003;-3.2878,-1.5166,-2.7067;3.7168,-.5032,-.2048;3.7714,.1627,.9575;4.6935,-1.5417,-.6446;4.807,-.0381,2.0124;5.9459,-1.4916,.2523;5.5789,-1.344,1.7402;2.532,-.0249,-.9823;2.627,1.1238,1.0202;-4.1505,.9845,-1.054;-2.1965,-.7296,.6024;-3.7526,2.7861,.5267;-5.112,2.3502,1.5767;-3.4783,2.469,2.2458;-5.32,-.0953,2.457;-4.0708,-1.27,2.0235;-3.694,.0515,3.138;-5.4674,-1.4369,.0048;.6421,2.5778,-.0118;.581,1.7062,-1.5776;-5.5902,-3.1144,-2.9843;-4.4059,-3.9993,-2.0336;-5.8662,-3.3653,-1.2512;-2.5288,-2.3069,-2.741;-3.7038,-1.44,-3.718;-2.7879,-.5769,-2.4737;4.2149,-2.5277,-.5895;4.9482,-1.3942,-1.6984;5.4882,.8224,2.014;4.3375,-.0471,3.0007;6.5484,-2.3905,.0988;6.5659,-.6392,-.049;6.4803,-1.3778,2.3572;4.9563,-2.1946,2.0411; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tetramethrin_RR CONF193 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 16 16 16 16 14 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 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 1 1 1 5.6000000 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 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 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 1305 A 1161 A 1161 1667 1305 89 89 2044.4727637434 49 49 49 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 -0.0492824114 0.000000 2.253896 0.000000 3.449910 4.916935 0.000000 3.477902 5.027067 4.582815 0.000000 2.316841 4.038878 2.325677 2.325918 0.000000 3.651071 3.160409 6.855361 6.348821 5.933972 0.000000 3.717589 2.993469 6.430391 6.938738 6.008501 1.499416 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3.063621 2.430461 2.748418 3.823167 1.757614 0.000000 7.537875 9.624446 6.272677 5.298804 5.722042 10.611890 10.948906 9.462717 11.157292 10.797685 11.554793 8.887511 11.600719 7.111650 12.503392 11.003608 3.868583 3.416201 3.497228 2.171070 2.174639 1.092940 5.345250 4.784734 11.411927 8.876149 11.198281 12.202032 10.676355 11.870206 10.556904 10.303896 12.177216 7.439286 7.732792 13.313356 12.027584 13.015627 10.393219 11.858729 10.482316 3.890745 4.335378 2.437788 2.603114 2.476031 2.518488 0.000000 6.407937 8.608467 5.294848 4.853823 4.921157 9.315476 9.583006 8.137238 10.031079 9.422609 10.057290 7.738973 10.060708 6.251790 10.884015 9.537706 3.072738 2.852231 2.776433 2.161913 2.161784 1.096242 4.441411 4.180941 10.130250 7.441682 10.146276 11.056360 9.640259 10.496792 9.074329 9.004300 10.647732 6.752973 6.888807 11.718806 10.368829 11.372605 8.883031 10.427646 9.108990 2.753381 3.824247 3.063677 2.432165 2.519096 3.062478 1.757766 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3101,-.6352,-.4708;1.8885,-1.2838,-1.9432;-1.9214,1.791,-1.4886;-2.5925,-2.4957,-.0137;-1.9469,-.4757,-.969;3.6519,-1.5709,.6637;3.9885,-.297,-.052;2.5221,-.6032,.2756;3.8072,-2.8871,-.0747;3.925,-1.6759,2.1535;4.6868,.847,.6014;1.594,-.8887,-.8358;4.519,2.136,.2796;-.6804,-.8553,-1.5013;5.2922,3.2293,.9702;3.5575,2.6039,-.7815;-3.7012,.7978,-.1482;-3.8978,-.4564,.2826;-4.6101,1.9496,.1224;-5.0482,-.9045,1.1202;-5.9595,1.4331,.6589;-5.7709,.3229,1.7087;-2.4377,.8435,-.9473;-2.7774,-1.3185,-.2062;4.1976,-.4315,-1.1108;2.0783,-.0517,1.0947;3.6007,-2.7863,-1.1395;4.8314,-3.2544,.0466;3.1295,-3.6425,.3356;4.9568,-1.9988,2.3284;3.7778,-.7255,2.6704;3.2609,-2.4165,2.6086;5.403,.5969,1.3807;-.6984,-1.9106,-1.7701;-.4461,-.2392,-2.3682;5.8909,3.7976,.2486;4.6114,3.9461,1.4444;5.9639,2.8362,1.7363;2.8149,3.2862,-.3516;4.0886,3.1691,-1.5561;3.0252,1.7849,-1.2644;-4.1324,2.6179,.85;-4.7408,2.5452,-.7861;-5.7326,-1.4979,.5006;-4.6978,-1.58,1.9063;-6.5317,2.2619,1.0835;-6.5475,1.0378,-.1776;-6.7382,.0225,2.1193;-5.1803,.717,2.5439; 0.4007876 0.1034578 0.0932242 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= 1161 RedAO= T EigKep= 1.46D-06 NBF= 1161 NBsUse= 1159 1.00D-06 EigRej= 9.48D-07 NBFU= 1159 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= 1236 1236 1236 1236 1236 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.09570792866 -1095.16225451100 -0.066546582345 -1095.16221757269 0.000036938313 -1095.16249936207 -0.000281789383 -1095.16257813668 -0.000078774610 -1095.16258247111 -0.000004334432 -1095.16258293528 -0.000000464163 -1095.16258297955 -0.000000044269 -1095.16258298092 -0.000000001373 -1095.16258298103 -0.000000000115 -1095.16258298 10 1.090155233649e+03 -6.641048191386e+03 2.411306893424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412148966 LenY= 1410444636 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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5.78065 5.78814 5.79173 5.79998 5.80198 5.81923 5.82439 5.83480 5.84830 5.85796 5.86496 5.86879 5.88512 5.89848 5.92258 5.92703 5.97376 6.00693 6.01925 6.05842 6.09403 6.20374 6.20528 6.33841 6.35012 6.36463 6.45454 6.58765 6.72732 6.79155 6.82953 6.94622 6.97367 7.07134 7.13135 7.15129 7.15184 7.17625 7.19207 7.19965 7.21538 7.21861 7.25476 7.26515 7.28688 7.29049 7.29385 7.30377 7.30506 7.33506 7.35225 7.35851 7.36419 7.37864 7.38055 7.39793 7.40467 7.42945 7.43975 7.44327 7.45453 7.46480 7.48139 7.49000 7.51658 7.53076 7.53236 7.54721 7.57887 7.59247 7.59696 7.63081 7.64378 7.65985 7.66843 7.68363 7.70490 7.71981 7.72447 7.74839 7.76200 7.76929 7.77406 7.79361 7.82262 7.83630 7.86150 7.88262 7.90479 7.93802 7.95713 7.96690 7.98035 7.99807 8.02931 8.04206 8.04772 8.06732 8.07610 8.07879 8.10803 8.11354 8.11836 8.12082 8.13003 8.13792 8.15921 8.16131 8.19664 8.21418 8.27430 8.32766 8.33462 8.34150 8.41171 8.44984 8.46143 8.49722 8.52280 8.59064 8.59133 8.60322 8.66704 8.69264 8.73654 8.76088 8.83448 9.05478 9.09431 10.54073 10.64079 10.87431 11.34096 11.52271 14.38470 14.38692 14.42836 14.43871 14.44505 14.45621 14.47434 14.49227 14.57952 14.68000 14.68342 14.70394 14.81828 14.84767 14.86234 14.99075 15.05581 15.07317 15.09264 15.25361 24.19652 24.20359 24.34369 24.43667 24.44149 24.44261 24.44844 24.45038 24.52712 24.52861 24.57341 24.61293 24.66139 24.77083 25.12533 25.15897 25.19408 25.73711 25.74403 36.13318 50.24500 50.45747 50.47072 50.51179 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 O O O O N 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 H H H H H H -0.482608 -0.739064 -0.784315 -0.790244 -0.823333 0.423604 -0.029799 -0.273777 -0.456896 -0.432281 -0.675949 0.664773 0.548312 0.390906 -0.586100 -0.554023 0.006445 0.039945 0.098284 0.076777 -0.340854 -0.323231 0.596641 0.618115 0.151568 0.117214 0.171812 0.136104 0.142012 0.146395 0.159064 0.141808 0.124221 0.175991 0.176232 0.155449 0.153767 0.127714 0.162521 0.152856 0.198146 0.167836 0.150486 0.168508 0.149467 0.131229 0.168345 0.131695 0.168234 -0.00000 -2.7092 1.7874 2.8824 4.3409 -117.2375 -151.4477 -146.5571 -3.0459 1.1300 1.4205 21.1766 -13.0336 -8.1430 -3.0459 1.1300 1.4205 -136.8887 17.8506 -2.1520 22.9643 26.0711 32.6903 -19.1593 -4.2913 7.1271 -18.3022 -11877.2929 -2712.6378 -1181.5025 -80.3480 -54.6780 -42.7037 17.6636 4.7077 -5.4693 -2496.2646 -2273.4252 -647.2771 -16.9168 -17.2896 31.2415 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-10-10T00:00:00.000 0 Single Point Tetramethrin_RR CONF193 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.162583 RMSD=7.825e-09 Dipole=1.0236437,-1.2649665,0.5183587 Quadrupole=15.9169058,-7.0989333,-8.8179725,-0.7138831,0.8024739,-2.0646445 PG=C01 [X(C19H25N1O4)] 0 -0.3599799195 0.7537103885 0.014858189 0 -1.8599991175 2.1947926784 -0.8530542081 0 2.1433225977 -0.3896975588 -2.0655195458 0 2.3288554306 1.8843996786 1.9089304569 0 1.9358981076 0.9805414522 -0.1978484818 0 -3.8507409232 0.6854710261 1.0826836128 0 -4.0191135573 0.1903771458 -0.3225856042 0 -2.6156021646 0.2198718471 0.2945137717 0 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0.0515438049 3.1380312869 0 -5.4673616914 -1.4369116098 0.0047806493 0 0.6421330071 2.5777508697 -0.0118401778 0 0.5809862262 1.7062217217 -1.5776177405 0 -5.5902051225 -3.1143991252 -2.984308075 0 -4.4059435265 -3.999321937 -2.033614028 0 -5.8661709923 -3.3652881924 -1.2511623555 0 -2.5287796499 -2.3068828289 -2.740997026 0 -3.7038396789 -1.4399626184 -3.7180100695 0 -2.7878930402 -0.5769232289 -2.4737007913 0 4.214926071 -2.5277458449 -0.5895412084 0 4.9482466498 -1.3941617433 -1.6983874821 0 5.4881997546 0.8224010371 2.0140245536 0 4.3375233296 -0.0471137543 3.0006515815 0 6.5484427232 -2.3904980497 0.0988059792 0 6.5658810809 -0.6391981351 -0.049014378 0 6.4803198129 -1.3777624954 2.357224547 0 4.956327748 -2.1946329431 2.0411368112