Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Allethrin_RR CONF43 water EM64L-G16RevC.01 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.13,.613,-.2514;1.0973,.2751,-2.0863;-3.6405,-2.3149,-.9222;3.2609,1.759,-.295;3.5566,.3032,-.4018;2.1659,.742,.0063;3.7613,2.5246,.9057;3.2058,2.5949,-1.5492;4.431,-.4022,.5708;1.0308,.5224,-.9021;4.2297,-1.6407,1.0289;-1.331,.4008,-.9997;5.1822,-2.2772,1.994;3.0596,-2.4895,.6373;-1.6145,-1.0613,-1.3009;-2.479,.8561,-.1432;-3.4382,-.0892,-.0278;-3.0039,-1.2937,-.7585;-2.464,2.2286,.4138;-4.7003,.0725,.6778;-5.6295,-.8602,.9114;-6.8939,-.5893,1.6499;3.6119,-.0664,-1.4235;1.9208,.6448,1.0579;3.1353,3.3998,1.088;3.7622,1.9233,1.8147;4.7805,2.8782,.7374;2.9241,2.0271,-2.4333;2.5022,3.422,-1.4382;4.1899,3.0269,-1.7418;5.3148,.1333,.9069;-1.3016,1.0051,-1.9113;5.6108,-3.1914,1.5755;6.0023,-1.6119,2.2628;4.6687,-2.5707,2.9131;2.4356,-2.7096,1.5074;2.4278,-2.0324,-.122;3.3983,-3.4544,.2523;-.9166,-1.7259,-.785;-1.5697,-1.302,-2.3629;-3.406,2.5109,.8775;-2.2369,2.9516,-.373;-1.6793,2.3308,1.1671;-4.8926,1.0719,1.0568;-5.4917,-1.8768,.5659;-7.7637,-.8106,1.0271;-6.9779,-1.2325,2.529;-6.9654,.4475,1.9781; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710934/Gau-848828.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710934/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Allethrin_RR CONF43 water 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 21 21 22 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 22 45 46 47 48 1.3339 1.4309 1.2116 1.2145 1.4894 1.5246 1.5093 1.5083 1.5144 1.486 1.0879 1.4703 1.0841 1.0913 1.0899 1.0919 1.0878 1.0915 1.0918 1.3358 1.0867 1.4979 1.4977 1.5194 1.5029 1.0941 1.093 1.0897 1.093 1.0932 1.0884 1.0926 1.5095 1.0932 1.0899 1.3517 1.4813 1.4743 1.455 1.0873 1.0924 1.0925 1.3371 1.086 1.4892 1.0825 1.0925 1.0925 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 21 20 20 22 21 21 21 46 46 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 44 22 45 45 46 47 48 47 48 48 117.7292 119.1439 119.2973 114.7863 120.5197 113.1125 122.2704 114.1784 120.1015 113.4681 115.0537 122.1396 114.4516 119.9432 116.2983 114.294 110.4544 112.5783 110.5532 107.6757 107.5422 107.8481 113.3282 111.0344 109.4492 108.1345 107.2508 107.4082 125.1668 116.554 118.2573 122.575 111.1168 126.3036 121.2739 123.6103 115.1153 113.7642 107.3476 109.3484 105.1872 111.7954 109.1469 110.9846 112.2109 110.927 108.0593 106.358 108.062 110.6069 113.4482 110.5109 107.97 106.2396 107.7565 104.3982 111.8605 113.457 108.9321 110.731 107.4157 112.2624 119.1598 128.5416 108.6615 125.4012 125.9249 124.3008 126.8234 108.8737 113.0855 110.1516 110.6879 108.3829 107.7017 106.5799 127.5904 115.1536 117.2552 123.3509 120.7224 115.9263 110.8828 110.9288 112.218 106.1579 108.1848 108.2276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 18 18 17 17 44 44 20 20 20 45 45 45 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 21 44 22 45 22 45 46 47 48 46 47 48 0.2545 -179.0108 76.6422 -167.418 -49.1316 -5.5842 -151.9392 140.3329 -6.0221 141.3257 -3.7016 0.6 -144.4272 -154.6537 -34.2527 86.4383 -86.1916 34.2094 154.9004 57.4438 177.8449 -61.4641 27.4155 149.3532 -92.24 -43.4088 78.5289 -163.0643 175.2641 -62.7983 55.6086 -135.797 8.7193 5.9518 150.4681 141.9404 -39.7958 69.2068 -112.5295 -71.9728 106.2909 -127.8413 52.9269 162.4192 -16.8126 17.2358 -161.996 178.9809 -1.284 0.7441 -179.5207 -120.0158 0.9979 121.9745 60.2278 -178.7585 -57.7819 -116.7528 4.7384 125.882 62.9972 -175.5116 -54.368 124.9065 7.2663 -114.4444 7.7061 -109.9341 128.3552 -110.6256 131.7342 10.0235 -127.8265 54.1776 -6.3432 175.661 113.7566 -64.2392 172.6091 -6.8953 -67.7564 112.7391 50.1576 -129.3468 2.0151 -176.7659 179.7774 0.9963 170.5576 49.1187 -68.4937 -7.0708 -128.5098 113.8779 -176.2524 3.2362 2.5206 -177.9908 -174.1462 5.5235 7.2799 -173.0503 179.9177 0.1619 0.2539 -179.5018 120.7495 -121.5534 -0.3582 -59.4839 58.2132 179.4084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1779.8938807126 48 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= 640 RedAO= T EigKep= 1.11D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.43D-07 NBFU= 638 Berny optimization. local minimum Step number 21 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00101 0.00271 0.00295 0.00649 0.00697 0.00782 0.00827 0.00908 0.01007 0.01210 0.01247 0.01344 0.01396 0.01746 0.01758 0.01791 0.02055 0.02094 0.02156 0.02289 0.02488 0.02715 0.02880 0.02969 0.03059 0.04427 0.04595 0.04749 0.04913 0.05393 0.05599 0.05614 0.05702 0.05867 0.05945 0.06103 0.06969 0.07085 0.07093 0.07159 0.07371 0.07430 0.07438 0.07587 0.07606 0.08399 0.09513 0.09775 0.10649 0.12151 0.14134 0.14767 0.15956 0.15975 0.15980 0.15985 0.15992 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16004 0.16013 0.16026 0.16031 0.16041 0.16079 0.16133 0.16188 0.16609 0.18601 0.18771 0.21634 0.22018 0.22063 0.22471 0.23063 0.24217 0.24683 0.24953 0.25023 0.25108 0.25514 0.25608 0.26660 0.28859 0.29298 0.29945 0.30546 0.31469 0.31527 0.32060 0.32493 0.32766 0.32932 0.33675 0.34051 0.34371 0.34444 0.34446 0.34466 0.34485 0.34488 0.34495 0.34512 0.34525 0.34531 0.34591 0.34607 0.34637 0.34669 0.34783 0.34827 0.34842 0.34848 0.35031 0.35050 0.35073 0.35102 0.35210 0.35265 0.35421 0.35522 0.35813 0.36200 0.38807 0.41139 0.42812 0.54230 0.57400 0.58381 0.64846 0.93986 0.98185 -1.99375687e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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1.02468 3.13997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001658 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.902213e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 21 21 22 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 22 45 46 47 48 1.356 1.4561 1.221 1.2267 1.4961 1.5411 1.5172 1.5157 1.5378 1.4904 1.0871 1.4682 1.0822 1.0941 1.0916 1.0949 1.0896 1.0946 1.0947 1.3409 1.0875 1.5055 1.5057 1.5255 1.5078 1.0924 1.0965 1.0924 1.0964 1.0963 1.0907 1.0965 1.5161 1.0932 1.0907 1.3613 1.4864 1.4807 1.459 1.089 1.0954 1.0954 1.3426 1.0875 1.496 1.0843 1.0963 1.0963 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 21 20 20 22 21 21 21 46 46 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 44 22 45 45 46 47 48 47 48 48 116.9522 119.2905 118.9979 114.7317 119.9647 113.3676 123.6429 113.9129 120.0187 111.5611 115.3544 122.8749 115.0365 118.8526 116.5493 114.1784 110.1133 112.3675 110.059 108.1369 107.9084 108.1228 112.3924 110.6559 109.262 108.408 108.1581 107.8294 124.5814 116.7546 118.6512 122.229 110.9916 126.7731 121.6678 123.251 115.0809 113.1989 107.3681 107.9308 105.4608 112.4342 110.3204 110.6308 112.0671 110.609 108.3871 106.4866 108.464 110.1619 113.1684 110.2984 108.2338 106.4177 108.3073 104.3059 111.0628 113.7638 109.0695 110.4911 108.0607 112.1457 119.0073 128.8329 108.5831 125.6961 125.7144 123.9292 127.0509 109.0149 113.0546 109.7692 109.7978 108.9747 108.5243 106.5003 126.8662 115.3754 117.7565 123.8504 119.7298 116.4195 110.6845 110.672 112.0159 106.3026 108.484 108.4794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 18 18 17 17 44 44 20 20 20 45 45 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 21 44 22 45 22 45 46 47 48 46 47 1.0186 -178.1278 76.3226 -167.7054 -48.7819 -4.9157 -153.9801 141.2726 -7.7918 142.9645 -4.1896 2.6447 -144.5095 -155.823 -35.2141 85.3393 -86.7498 33.8591 154.4125 56.1954 176.8043 -62.6423 29.8672 151.2211 -90.2004 -41.229 80.125 -161.2966 177.9506 -60.6955 57.883 -132.9125 10.0309 6.558 149.5014 152.7058 -28.6147 79.3973 -101.9232 -58.6292 120.0504 -136.1637 44.7377 155.0223 -24.0762 11.2429 -167.8556 178.1934 -2.0285 -0.4629 179.3151 -121.1476 -0.062 121.1065 59.0573 -179.8571 -58.6886 -123.8412 -2.5297 118.9758 55.9502 177.2617 -61.2328 123.936 6.5798 -115.5991 6.8387 -110.5174 127.3037 -113.4266 129.2173 7.0383 -126.3703 54.8732 -5.3898 175.8537 116.2551 -62.5014 172.9085 -6.3238 -68.3683 112.3995 50.2758 -128.9564 1.4042 -177.7191 -179.992 0.8848 172.401 50.4987 -66.2545 -6.1203 -128.0227 115.2241 -175.9585 3.2433 3.1645 -177.6337 -176.2273 3.2564 4.7962 -175.7201 179.724 -0.0723 0.2511 -179.5451 121.3171 -121.092 0.1052 -58.8804 58.7105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0477415095 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.13,.613,-.2514;1.0973,.2751,-2.0863;-3.6405,-2.3149,-.9222;3.2609,1.759,-.295;3.5566,.3032,-.4018;2.1659,.742,.0063;3.7613,2.5246,.9057;3.2058,2.5949,-1.5492;4.431,-.4022,.5708;1.0308,.5224,-.9021;4.2297,-1.6407,1.0289;-1.331,.4008,-.9997;5.1822,-2.2772,1.994;3.0596,-2.4896,.6373;-1.6145,-1.0612,-1.3009;-2.479,.8561,-.1432;-3.4382,-.0892,-.0278;-3.0039,-1.2937,-.7585;-2.464,2.2286,.4138;-4.7003,.0725,.6778;-5.6295,-.8602,.9114;-6.8939,-.5893,1.6499;3.6119,-.0664,-1.4235;1.9208,.6448,1.0579;3.1353,3.3998,1.088;3.7622,1.9233,1.8147;4.7805,2.8782,.7374;2.9241,2.0271,-2.4333;2.5022,3.422,-1.4382;4.1899,3.0269,-1.7418;5.3148,.1333,.9069;-1.3017,1.0051,-1.9113;5.6108,-3.1914,1.5755;6.0022,-1.6119,2.2628;4.6687,-2.5707,2.9131;2.4355,-2.7097,1.5074;2.4278,-2.0325,-.122;3.3983,-3.4544,.2523;-.9166,-1.7259,-.785;-1.5697,-1.302,-2.3629;-3.406,2.5109,.8775;-2.2369,2.9516,-.373;-1.6793,2.3309,1.1671;-4.8926,1.0719,1.0568;-5.4917,-1.8768,.5659;-7.7637,-.8106,1.0271;-6.9778,-1.2325,2.5291;-6.9654,.4475,1.9781; 0.000000 2.233227 0.000000 4.620186 5.523588 0.000000 3.579607 3.176818 8.038650 0.000000 3.702674 2.981053 7.676205 1.489386 0.000000 2.313888 2.395643 6.627284 1.524550 1.514384 0.000000 4.487217 4.594472 9.030401 1.509332 2.585712 2.555719 0.000000 4.091459 3.180565 8.448176 1.508280 2.586833 2.633370 2.517977 0.000000 4.744420 4.316564 8.428338 2.605722 1.485992 2.599768 3.021068 3.870240 0.000000 1.333859 1.211580 5.465563 2.621256 2.584169 1.470302 3.838237 3.073194 3.819110 0.000000 5.072018 4.815298 8.136438 3.774868 2.505781 3.313983 4.193350 5.063221 1.335768 4.317497 0.000000 1.430853 2.663291 3.565798 4.840140 4.925020 3.654663 5.837137 5.069387 6.025948 2.366981 6.261343 0.000000 6.450910 6.312648 9.292215 5.022161 3.878270 4.707933 5.124502 6.340240 2.470903 5.784374 1.497895 7.652143 0.000000 4.537479 4.348769 6.881387 4.354318 3.020980 3.411704 5.070082 5.536638 2.498437 3.944288 1.497699 5.505524 2.528077 0.000000 2.471472 3.123519 2.412442 5.721477 5.423152 4.387678 6.828327 6.055118 6.362842 3.108828 6.318115 1.519423 7.650471 5.257711 0.000000 2.364018 4.111345 3.465743 5.812460 6.066404 4.648660 6.544065 6.108780 7.059841 3.606421 7.253586 1.502940 8.548607 6.517524 2.400825 0.000000 3.389282 4.994100 2.407240 6.954518 7.015805 5.665473 7.715924 7.325434 7.898156 4.594662 7.894338 2.371719 9.120628 6.958807 2.427294 1.351661 0.000000 3.485895 4.587312 1.214519 6.984340 6.761445 5.608471 7.944525 7.369274 7.605194 4.426914 7.459200 2.393288 8.692218 6.335883 1.509488 2.296885 1.474263 0.000000 2.915501 4.769639 4.879829 5.787654 6.373367 4.879674 6.251640 6.011138 7.381498 4.105655 7.755962 2.573431 9.014576 7.267740 3.805919 1.481288 2.552698 3.751303 0.000000 4.695049 6.426029 3.063148 8.195854 8.330436 6.931359 8.812683 8.592391 9.144304 5.961959 9.099657 3.778125 10.242914 8.172000 3.837070 2.494483 1.454968 2.609107 3.117673 0.000000 5.810891 7.451467 3.071505 9.346358 9.352131 8.009578 9.982118 9.800732 10.076660 7.039897 9.890712 4.870235 10.957715 8.844725 4.588545 3.739429 2.505615 3.141705 4.450695 1.337068 0.000000 7.128152 8.863715 4.491992 10.602684 10.687343 9.303368 11.125746 11.062420 11.377734 8.399407 11.190406 6.240707 12.198302 10.183687 6.066480 4.979521 3.873815 4.629153 5.393755 2.488896 1.489153 0.000000 3.979592 2.622846 7.609500 2.174614 1.087859 2.188365 3.487199 2.695126 2.181909 2.698226 2.978972 4.982986 4.362607 3.228510 5.321645 6.291997 7.186969 6.761401 6.749733 8.574841 9.564756 10.958587 0.000000 2.433322 3.271225 6.603680 2.206301 2.218865 1.084100 2.635174 3.500211 2.763093 2.156068 3.248896 3.855821 4.477824 3.361193 4.579601 4.565672 5.516901 5.595450 4.706311 6.656673 7.700188 8.920310 3.085898 0.000000 4.496947 4.898293 9.089020 2.149493 3.462016 3.028768 1.091325 2.758155 4.049866 4.082695 5.158253 5.770635 6.102349 5.907012 6.940328 6.285421 7.525222 7.945276 5.760044 8.522715 9.746806 10.808028 4.306834 3.010980 0.000000 4.597261 5.003625 8.958383 2.174659 2.753161 2.685858 1.089893 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6.136325 3.224634 2.144267 1.096270 11.235911 9.251070 11.563575 11.368523 12.794527 11.631115 11.616406 12.898652 12.266765 7.596758 12.557313 12.713717 11.400178 9.507520 9.713228 10.842258 6.917509 7.273950 5.510012 7.019188 6.621268 3.464029 2.560478 1.754522 0.000000 7.238100 9.086085 5.208750 10.747155 10.812580 9.412183 11.241120 11.252042 11.443279 8.564008 11.341560 6.413782 12.285925 10.511835 6.480360 5.023277 4.114543 5.131007 5.158283 2.655604 2.158444 1.093051 11.074448 8.982130 10.944897 11.011916 12.334236 11.109812 10.898329 12.337275 12.196887 6.975038 12.964177 12.947258 11.816334 9.937780 9.900463 11.242633 7.015302 7.162489 4.338069 5.915690 5.761375 2.384315 3.105105 1.776621 1.776566 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1276,-.7544,-.0263;1.1066,-.9627,1.8522;-3.7372,1.7119,1.5389;3.4429,-1.5596,-.2055;3.5215,-.1424,.2675;2.1853,-.6718,-.2796;4.0404,-1.9274,-1.5508;3.5201,-2.6795,.813;4.2525,.9322,-.462;1.051,-.8183,.6411;3.947,2.2364,-.4019;-1.343,-.8434,.7707;4.756,3.2724,-1.136;2.7839,2.7764,.3874;-1.6686,.4471,1.5162;-2.4916,-1.0577,-.1823;-3.4821,-.1406,-.0068;-3.0719,.7982,1.0623;-2.435,-2.1978,-1.1344;-4.7454,-.1017,-.7357;-5.7067,.8298,-.6323;-6.9783,.806,-1.4201;3.4966,-.0369,1.3492;1.9093,-.3509,-1.2756;3.5568,-2.8266,-1.944;3.9264,-1.1303,-2.2878;5.1088,-2.1401,-1.4416;3.1193,-2.3868,1.7829;2.97,-3.5586,.4627;4.5662,-2.9715,.9501;5.1034,.6232,-1.0646;-1.2428,-1.6989,1.4425;5.1667,4.0093,-.4356;5.5838,2.8277,-1.693;4.1242,3.829,-1.8383;2.1214,3.357,-.2652;2.1919,1.9962,.8674;3.1378,3.4663,1.1626;-.9875,1.2513,1.2255;-1.6318,.3488,2.6018;-3.3645,-2.3415,-1.6834;-2.1941,-3.1198,-.5945;-1.626,-2.0391,-1.8556;-4.9036,-.9171,-1.4377;-5.5788,1.6608,.0524;-7.8473,.784,-.7522;-7.0769,1.716,-2.0234;-7.0314,-.0589,-2.0864; 0.4607988 0.1200275 0.1080417 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= 652 652 652 652 652 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.12D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.88D-07 NBFU= 638 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= 653 653 653 653 653 MxSgAt= 48 MxSgA2= 48. 1 8.85655842e-01 -1.40974594e+00 -2.08583775e+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 8 8 8 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 1 -0.002796077 0.003351970 0.012133108 0.001152484 -0.002244476 -0.015889666 -0.009474254 -0.015675234 -0.002912254 0.002912371 0.006041482 -0.000932922 0.006564982 -0.004316686 -0.003289763 -0.008061860 -0.002305487 0.004057369 0.001151499 0.002024699 0.003771399 -0.000031391 0.001935629 -0.003790638 0.002180155 0.001031458 -0.000244581 0.011259413 0.000428696 0.007005544 0.000573890 -0.000896187 0.000579217 -0.008495618 0.000599562 -0.005226862 0.002530831 -0.001126788 0.002248172 -0.003295068 -0.001222265 -0.001933737 0.003082565 -0.003695948 -0.003503929 0.002472259 0.005383613 -0.000051656 -0.004977509 -0.002314108 0.001885387 0.005820025 0.010073057 0.002440463 -0.001245812 0.003151504 0.001449182 0.001774243 0.002902628 -0.000235386 -0.001766783 -0.003267095 0.000048640 -0.002442101 0.000559910 0.001467991 -0.001467067 0.000158849 -0.000168800 -0.001028970 -0.000192147 -0.001248014 -0.001489896 0.001671365 -0.000182846 0.000013121 -0.001215237 0.000797089 0.002024707 0.000357368 -0.000775810 -0.001414954 -0.002192436 -0.000404054 -0.001621665 0.001520043 0.000628877 0.002103474 0.000687314 0.000175110 0.000362389 0.001092300 0.000201402 0.002292981 0.000029569 0.000460941 0.000537759 -0.002061881 -0.001153901 0.001356420 0.001441115 0.000297432 -0.001598882 -0.000706289 0.001813078 -0.001010374 -0.000358960 0.002206660 -0.000685339 0.001267471 -0.000821483 0.001308081 -0.001991328 -0.000522942 0.000568049 0.000886249 0.000876185 -0.000594017 -0.000429562 -0.000700565 -0.001510803 -0.000071346 0.000445370 0.001049696 0.000825857 -0.001658250 0.002164364 -0.000748282 0.000633521 -0.000006926 0.000902456 0.000429846 0.001561457 -0.001045083 -0.001187573 -0.001979673 -0.000770619 -0.001655429 0.000004191 -0.001688079 0.001926808 0.000173633 0.002211361 0.000512265 0.015889666 0.003465500 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.645425503971 -965.645426298155 -0.000000794184 -965.645426302955 -0.000000004799 -965.645426306382 -0.000000003427 -965.645426306482 -0.000000000100 -965.645426306612 -0.000000000130 -965.645426306639 -0.000000000027 -965.645426306646 -0.000000000007 -965.645426307 8 9.613335134136e+02 -5.788547308109e+03 2.091129401096e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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) PT69877.400S 2025-01-27T13:55:48.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H 0.154232 -0.331486 -0.418874 0.564905 -0.247130 0.388825 -0.524394 -0.562357 -0.416947 -0.798348 0.527326 -0.472852 -0.556313 -0.815071 -0.417118 0.448312 0.832501 -0.219861 -0.538540 -0.270530 -0.160593 -0.681680 0.190068 0.187100 0.162075 0.157467 0.160019 0.151920 0.160219 0.159944 0.145994 0.235416 0.161582 0.150289 0.157260 0.171801 0.166983 0.164886 0.248012 0.227940 0.171900 0.184841 0.193840 0.158756 0.167289 0.166044 0.163677 0.150674 -0.00000 -19.17516 -19.12217 -19.12006 -10.31180 -10.27014 -10.24351 -10.20930 -10.19786 -10.19178 -10.18593 -10.18342 -10.17743 -10.17663 -10.17631 -10.17331 -10.16849 -10.15979 -10.15920 -10.15642 -10.15556 -10.15523 -10.15438 -1.11438 -1.05207 -1.02846 -0.88469 -0.87264 -0.80668 -0.80228 -0.76271 -0.74797 -0.73241 -0.70844 -0.68956 -0.68690 -0.67928 -0.67189 -0.63195 -0.58542 -0.57413 -0.55576 -0.55238 -0.52625 -0.52473 -0.50372 -0.49541 -0.48730 -0.47031 -0.46134 -0.46085 -0.45176 -0.44627 -0.43599 -0.42846 -0.42666 -0.42186 -0.41804 -0.40958 -0.40839 -0.40320 -0.39817 -0.39705 -0.39466 -0.38443 -0.37926 -0.37751 -0.37551 -0.36743 -0.36613 -0.36202 -0.35771 -0.35095 -0.34648 -0.33245 -0.32132 -0.31620 -0.30301 -0.29280 -0.28199 -0.26344 -0.23509 -0.23364 -0.06478 -0.02111 -0.01683 0.00504 0.01376 0.01428 0.01794 0.02207 0.02652 0.03135 0.03690 0.04157 0.04407 0.04598 0.04882 0.05231 0.05624 0.05742 0.06143 0.06207 0.06590 0.06924 0.07224 0.07350 0.07638 0.08019 0.08249 0.08903 0.09078 0.09214 0.09411 0.09905 0.10169 0.10531 0.10686 0.11087 0.11163 0.11581 0.12280 0.12414 0.12953 0.13202 0.13579 0.13686 0.13990 0.14191 0.14646 0.14911 0.15086 0.15341 0.15874 0.16259 0.16415 0.16796 0.16951 0.17264 0.17384 0.17928 0.18177 0.18609 0.18940 0.19225 0.19294 0.19771 0.19906 0.20116 0.20401 0.20619 0.20710 0.21125 0.21353 0.21521 0.21673 0.22055 0.22324 0.22507 0.22825 0.23085 0.23191 0.23538 0.23666 0.23855 0.24137 0.24394 0.24707 0.25167 0.25345 0.25568 0.25750 0.26181 0.26448 0.26936 0.27025 0.27080 0.27247 0.27488 0.27886 0.28297 0.28486 0.28893 0.28942 0.29613 0.29801 0.30216 0.30530 0.30783 0.30867 0.31200 0.31551 0.31786 0.32157 0.32599 0.32999 0.33137 0.33452 0.34517 0.34665 0.35117 0.36515 0.36677 0.37006 0.37579 0.38017 0.38395 0.38899 0.39214 0.39560 0.39924 0.40855 0.41110 0.41852 0.42182 0.42812 0.43220 0.43724 0.44765 0.45283 0.45903 0.46149 0.46736 0.46936 0.47329 0.48430 0.48508 0.49174 0.50259 0.51656 0.51764 0.52784 0.52853 0.54117 0.54690 0.54802 0.55143 0.55912 0.56779 0.57132 0.57887 0.58285 0.58481 0.58802 0.59665 0.59743 0.60085 0.60889 0.61883 0.62051 0.62161 0.62400 0.62820 0.63437 0.63904 0.64483 0.64927 0.65079 0.65423 0.65657 0.66262 0.66494 0.66897 0.67180 0.67595 0.67765 0.68168 0.68658 0.69311 0.69839 0.70346 0.70615 0.71055 0.71507 0.71747 0.71848 0.72443 0.72566 0.73606 0.73775 0.74316 0.74481 0.75099 0.75428 0.75775 0.76274 0.76728 0.77173 0.77790 0.78594 0.79671 0.80118 0.81063 0.81402 0.81961 0.82256 0.83118 0.85627 0.86412 0.87157 0.87979 0.88286 0.89903 0.90477 0.91586 0.91856 0.93575 0.93737 0.94051 0.95412 0.96144 0.97114 0.97817 0.98661 0.99515 1.00540 1.00880 1.02908 1.04083 1.04742 1.05086 1.07633 1.08674 1.09191 1.09964 1.11003 1.11446 1.12907 1.13162 1.13960 1.15136 1.16934 1.17830 1.19234 1.20539 1.21325 1.22435 1.23064 1.25124 1.26600 1.27015 1.28805 1.30780 1.32221 1.32883 1.33643 1.34237 1.35337 1.36068 1.37733 1.38486 1.39497 1.40946 1.41716 1.41853 1.43082 1.43984 1.44673 1.44791 1.45442 1.46458 1.47172 1.47357 1.47831 1.48293 1.49010 1.49159 1.49312 1.50806 1.50896 1.51590 1.51939 1.53288 1.53552 1.54871 1.55214 1.56733 1.57022 1.57532 1.57649 1.57977 1.58367 1.58736 1.60028 1.60425 1.61682 1.62595 1.62853 1.63921 1.64374 1.64819 1.65581 1.66102 1.66901 1.67717 1.68752 1.68912 1.69439 1.70115 1.70894 1.71521 1.72560 1.72661 1.73032 1.73968 1.74266 1.74780 1.75598 1.76534 1.77488 1.77999 1.78651 1.78976 1.79776 1.80431 1.80964 1.81166 1.82407 1.83552 1.84261 1.85185 1.85764 1.87314 1.88366 1.89366 1.89559 1.90939 1.92412 1.93371 1.95137 1.95705 1.96204 1.97175 1.97786 1.98693 2.01592 2.01996 2.02835 2.03747 2.05022 2.05871 2.06577 2.06905 2.07462 2.08684 2.09689 2.09907 2.11470 2.11584 2.13384 2.14013 2.15421 2.16805 2.17202 2.17888 2.18510 2.18928 2.19390 2.20554 2.22487 2.24192 2.24876 2.26671 2.27338 2.29537 2.30755 2.32613 2.33571 2.35859 2.36553 2.37251 2.38004 2.40159 2.40655 2.41202 2.42508 2.44179 2.44935 2.45801 2.46623 2.47029 2.48296 2.48976 2.50217 2.51087 2.51895 2.52398 2.52658 2.52864 2.53173 2.53602 2.54307 2.55356 2.55439 2.56373 2.57067 2.57659 2.58532 2.58653 2.58860 2.60173 2.60588 2.61186 2.61842 2.63229 2.64345 2.65098 2.65673 2.66262 2.66666 2.68480 2.70508 2.70889 2.71847 2.72206 2.73480 2.75293 2.76307 2.76713 2.76846 2.78733 2.79540 2.80049 2.81221 2.82576 2.83331 2.85302 2.86033 2.87239 2.87756 2.89171 2.89835 2.91284 2.92047 2.92089 2.93802 2.94729 2.96165 2.96988 2.98264 2.98887 2.99020 2.99732 3.00724 3.01699 3.04218 3.06326 3.08177 3.09285 3.10104 3.11634 3.12374 3.13342 3.14708 3.16360 3.18427 3.19641 3.21761 3.22789 3.24517 3.25929 3.26616 3.28839 3.30312 3.32831 3.34410 3.36366 3.37706 3.46101 3.47830 3.55055 3.57582 3.58798 3.62370 3.65989 3.66871 3.67318 3.70921 3.76787 3.76823 3.79339 3.79864 3.80602 3.81901 3.82691 3.83934 3.84549 3.84819 3.84946 3.85029 3.86142 3.86787 3.90223 3.95852 4.04881 4.08867 4.15342 4.18839 4.23322 4.27295 4.28429 4.31681 4.32188 4.36340 4.51844 4.55673 4.57423 4.60550 5.06365 5.09612 5.13256 5.22218 5.29808 5.40600 5.65882 5.73130 5.89446 23.63173 23.70462 23.81152 23.81565 23.83605 23.86300 23.87457 23.88628 23.93261 23.95125 23.96721 23.97520 23.98729 23.99696 23.99979 24.01283 24.14709 24.23990 24.26738 49.93458 50.01335 50.02497 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 O O O 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 H 0.128154 -0.323298 -0.420127 0.619895 -0.226076 0.381121 -0.519639 -0.550512 -0.496931 -0.835494 0.569750 -0.388269 -0.571960 -0.809111 -0.411967 0.417506 0.822567 -0.270314 -0.530602 -0.297303 -0.143299 -0.687611 0.191970 0.188256 0.162337 0.157303 0.163365 0.152407 0.159366 0.161718 0.148798 0.235240 0.160369 0.151679 0.158377 0.168249 0.169140 0.168637 0.250352 0.228202 0.173016 0.186947 0.193665 0.159809 0.170189 0.166594 0.165482 0.152052 -0.00000 9.22622552e-01 -1.34847537e+00 -2.06765611e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3451 -3.4275 -5.2555 6.6983 -129.0069 -129.4326 -141.4130 15.1763 7.2522 -0.8773 4.2773 3.8515 -8.1288 15.1763 7.2522 -0.8773 1.8011 -14.8428 -12.2851 28.6985 -43.9856 -84.6222 1.1816 -7.8990 -17.0292 21.4516 -10458.0776 -2335.1795 -1064.0561 10.3715 265.7478 93.0769 -13.4953 5.9355 6.5243 -2195.3827 -2035.5265 -590.0879 -68.7816 53.6225 60.8937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6454263 3.216E-9 5.795E-6 4.8665377,-0.1717007,-4.694837,-12.2217357,-1.3600078,-3.1826536 C01 [X(C19H26O3)] 0.8028782 2.001294 1.5149354 -0.000005948 -0.000000285 0.000023127 0.000000967 0.000002336 0.000009783 -0.000000705 0.000006731 -0.000002372 0.000001136 -0.000002925 -0.000016228 0.000002115 0.000003311 -0.000000952 -0.000023109 -0.000003073 0.000008175 0.000001922 -0.000003186 0.000000689 -0.000001055 0.000001425 0.000010230 0.000000241 0.000003197 -0.000000093 0.000022375 -0.000001692 -0.000026622 -0.000000041 -0.000008550 0.000003285 -0.000018413 -0.000004333 -0.000013635 -0.000003176 0.000002697 -0.000003017 0.000000653 0.000002285 0.000004616 0.000000173 0.000010446 0.000000275 0.000008510 0.000008464 -0.000001176 -0.000003661 0.000007752 0.000004769 -0.000002519 -0.000020640 0.000006251 0.000001846 -0.000006247 -0.000002867 0.000002283 0.000000405 -0.000004649 0.000000604 0.000001265 0.000001301 0.000002686 0.000000458 -0.000000945 0.000003585 -0.000001585 -0.000000036 0.000006542 0.000002827 0.000000320 0.000000313 0.000000638 -0.000000300 0.000000490 0.000000520 0.000001983 0.000003117 0.000000071 0.000001235 0.000001565 -0.000001948 -0.000002294 0.000000428 0.000000716 -0.000002116 0.000002915 -0.000000239 -0.000001448 0.000000304 -0.000001625 -0.000001312 0.000004091 0.000001378 0.000000964 0.000000930 -0.000002633 0.000000639 0.000001270 -0.000000391 0.000001797 -0.000000915 -0.000002491 0.000002047 -0.000002612 -0.000001387 -0.000000512 -0.000001409 -0.000002423 -0.000000938 -0.000001259 -0.000002700 -0.000001388 -0.000000076 -0.000002472 -0.000001957 0.000000945 -0.000000843 -0.000001383 -0.000001538 0.000002928 -0.000000518 0.000002496 0.000002035 -0.000000103 -0.000000438 0.000001956 0.000003323 -0.000002060 0.000001572 -0.000000502 -0.000000467 0.000000083 0.000001375 -0.000002163 0.000001912 -0.000000921 -0.000001753 0.000000862 0.000001439 -0.000001183 0.000003395 0.000000657 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1417,.7384,-.208;1.0963,.4184,-2.0682;-3.5526,-2.3447,-.8573;3.3618,1.805,-.338;3.5443,.3201,-.3322;2.1684,.9026,.0315;3.9169,2.6256,.8111;3.3724,2.5415,-1.6627;4.3401,-.41,.6949;1.0372,.6666,-.8742;4.1268,-1.6826,1.0599;-1.3512,.4821,-.9773;4.9977,-2.3693,2.0781;3.0133,-2.5268,.4991;-1.5775,-.9987,-1.2655;-2.5226,.9103,-.1301;-3.4447,-.0813,.0094;-2.958,-1.2824,-.7068;-2.5564,2.2966,.4053;-4.7105,.028,.7268;-5.6034,-.952,.9389;-6.8824,-.7654,1.6921;3.5392,-.1284,-1.3225;1.9041,.8998,1.081;3.3674,3.5674,.9007;3.8504,2.1011,1.7662;4.9691,2.8658,.6271;3.004,1.9259,-2.4828;2.7584,3.4459,-1.6066;4.3971,2.8461,-1.8984;5.1605,.1343,1.1566;-1.3031,1.0817,-1.8891;5.4667,-3.2615,1.6465;5.7861,-1.7129,2.4534;4.3983,-2.7138,2.9291;2.3855,-2.912,1.3111;2.3739,-1.9851,-.199;3.4232,-3.4026,-.0178;-.8454,-1.6177,-.7401;-1.5354,-1.2516,-2.3256;-3.4999,2.5437,.8898;-2.3742,3.0111,-.4048;-1.7465,2.4344,1.1298;-4.9331,1.0124,1.132;-5.4101,-1.9477,.5556;-7.7432,-1.0194,1.0625;-6.9242,-1.4383,2.5566;-7.0032,.2616,2.0463; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Allethrin_RR CONF43 water EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1417,.7384,-.208;1.0963,.4184,-2.0682;-3.5526,-2.3447,-.8573;3.3618,1.805,-.338;3.5443,.3201,-.3322;2.1684,.9026,.0315;3.9169,2.6256,.8111;3.3724,2.5415,-1.6627;4.3401,-.41,.6949;1.0372,.6666,-.8742;4.1268,-1.6826,1.0599;-1.3512,.4821,-.9773;4.9977,-2.3693,2.0781;3.0133,-2.5268,.4991;-1.5775,-.9987,-1.2655;-2.5226,.9103,-.1301;-3.4447,-.0813,.0094;-2.958,-1.2824,-.7068;-2.5564,2.2966,.4053;-4.7105,.028,.7268;-5.6034,-.952,.9389;-6.8824,-.7654,1.6921;3.5392,-.1284,-1.3225;1.9041,.8998,1.081;3.3674,3.5674,.9007;3.8504,2.1011,1.7662;4.9691,2.8658,.6271;3.004,1.9259,-2.4828;2.7584,3.4459,-1.6066;4.3971,2.8461,-1.8984;5.1605,.1343,1.1566;-1.3031,1.0817,-1.8891;5.4667,-3.2615,1.6465;5.7861,-1.7129,2.4534;4.3983,-2.7138,2.9291;2.3855,-2.912,1.3111;2.3739,-1.9851,-.199;3.4232,-3.4026,-.0178;-.8454,-1.6177,-.7401;-1.5354,-1.2516,-2.3256;-3.4999,2.5437,.8898;-2.3742,3.0111,-.4048;-1.7465,2.4344,1.1298;-4.9331,1.0124,1.132;-5.4101,-1.9477,.5556;-7.7432,-1.0194,1.0625;-6.9242,-1.4383,2.5566;-7.0032,.2616,2.0463; Optimization Allethrin_RR CONF43 water 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 21 21 22 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 22 45 46 47 48 1.356 1.4561 1.221 1.2267 1.4961 1.5411 1.5172 1.5157 1.5378 1.4904 1.0871 1.4682 1.0822 1.0941 1.0916 1.0949 1.0896 1.0946 1.0947 1.3409 1.0875 1.5055 1.5057 1.5255 1.5078 1.0924 1.0965 1.0924 1.0964 1.0963 1.0907 1.0965 1.5161 1.0932 1.0907 1.3613 1.4864 1.4807 1.459 1.089 1.0954 1.0954 1.3426 1.0875 1.496 1.0843 1.0963 1.0963 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 21 20 20 22 21 21 21 46 46 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 44 22 45 45 46 47 48 47 48 48 116.9522 119.2905 118.9979 114.7317 119.9647 113.3676 123.6429 113.9129 120.0187 111.5611 115.3544 122.8749 115.0365 118.8526 116.5493 114.1784 110.1133 112.3675 110.059 108.1369 107.9084 108.1228 112.3924 110.6559 109.262 108.408 108.1581 107.8294 124.5814 116.7546 118.6512 122.229 110.9916 126.7731 121.6678 123.251 115.0809 113.1989 107.3681 107.9308 105.4608 112.4342 110.3204 110.6308 112.0671 110.609 108.3871 106.4866 108.464 110.1619 113.1684 110.2984 108.2338 106.4177 108.3073 104.3059 111.0628 113.7638 109.0695 110.4911 108.0607 112.1457 119.0073 128.8329 108.5831 125.6961 125.7144 123.9292 127.0509 109.0149 113.0546 109.7692 109.7978 108.9747 108.5243 106.5003 126.8662 115.3754 117.7565 123.8504 119.7298 116.4195 110.6845 110.672 112.0159 106.3026 108.484 108.4794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 18 18 17 17 44 44 20 20 20 45 45 45 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 21 44 22 45 22 45 46 47 48 46 47 48 1.0186 -178.1278 76.3226 -167.7054 -48.7819 -4.9157 -153.9801 141.2726 -7.7918 142.9645 -4.1896 2.6447 -144.5095 -155.823 -35.2141 85.3393 -86.7498 33.8591 154.4125 56.1954 176.8043 -62.6423 29.8672 151.2211 -90.2004 -41.229 80.125 -161.2966 177.9506 -60.6955 57.883 -132.9125 10.0309 6.558 149.5014 152.7058 -28.6147 79.3973 -101.9232 -58.6292 120.0504 -136.1637 44.7377 155.0223 -24.0762 11.2429 -167.8556 178.1934 -2.0285 -0.4629 179.3151 -121.1476 -0.062 121.1065 59.0573 -179.8571 -58.6886 -123.8412 -2.5297 118.9758 55.9502 177.2617 -61.2328 123.936 6.5798 -115.5991 6.8387 -110.5174 127.3037 -113.4266 129.2173 7.0383 -126.3703 54.8732 -5.3898 175.8537 116.2551 -62.5014 172.9085 -6.3238 -68.3683 112.3995 50.2758 -128.9564 1.4042 -177.7191 -179.992 0.8848 172.401 50.4987 -66.2545 -6.1203 -128.0227 115.2241 -175.9585 3.2433 3.1645 -177.6337 -176.2273 3.2564 4.7962 -175.7201 179.724 -0.0723 0.2511 -179.5451 121.3171 -121.092 0.1052 -58.8804 58.7105 179.9077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00068 0.00084 0.00108 0.00182 0.00217 0.00226 0.00260 0.00272 0.00337 0.00611 0.00782 0.01356 0.01509 0.01563 0.01712 0.01854 0.01893 0.01976 0.02047 0.02208 0.02383 0.02444 0.02723 0.02900 0.03100 0.03235 0.03550 0.03663 0.03962 0.04392 0.04447 0.04515 0.04543 0.04635 0.05176 0.05247 0.05466 0.05487 0.05529 0.05572 0.05647 0.05700 0.05821 0.05837 0.06078 0.06491 0.06706 0.06823 0.08839 0.09351 0.11204 0.11890 0.11894 0.11989 0.12038 0.12051 0.12136 0.12366 0.12576 0.12888 0.13496 0.13644 0.13880 0.13918 0.14032 0.14046 0.14257 0.14440 0.14502 0.14596 0.14720 0.14805 0.15504 0.15761 0.16328 0.17403 0.17468 0.17977 0.18436 0.18493 0.19777 0.20328 0.20703 0.20755 0.21405 0.22346 0.22924 0.23376 0.25313 0.25771 0.26667 0.27629 0.28191 0.29231 0.30165 0.31412 0.31642 0.31720 0.31772 0.31895 0.32145 0.32386 0.32466 0.32480 0.32811 0.32888 0.32916 0.32942 0.33088 0.33317 0.33319 0.33433 0.33476 0.33644 0.33878 0.34045 0.34078 0.34154 0.34194 0.34252 0.34369 0.34620 0.34824 0.34836 0.34881 0.35091 0.35379 0.35778 0.35906 0.38636 0.43096 0.44116 0.51886 0.59385 0.60870 0.73934 0.77545 Angle between quadratic step and forces= 78.55 degrees. 1 2 0.00146188 0.00000068 0.00000050 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.56250 2.75170 2.30733 2.31815 2.82720 2.91232 2.86711 2.86432 2.90600 2.81646 2.05438 2.77453 2.04508 2.06750 2.06289 2.06906 2.05900 2.06845 2.06870 2.53398 2.05500 2.84503 2.84544 2.88280 2.84933 2.06427 2.07199 2.06437 2.07192 2.07165 2.06109 2.07205 2.86493 2.06591 2.06104 2.57244 2.80888 2.79809 2.75719 2.05790 2.06999 2.06993 2.53717 2.05513 2.82710 2.04909 2.07166 2.07165 2.06557 2.04120 2.08201 2.07691 2.00245 2.09378 1.97864 2.15798 1.98815 2.09472 1.94711 2.01331 2.14457 2.00777 2.07437 2.03417 1.99279 1.92184 1.96118 1.92089 1.88735 1.88336 1.88710 1.96162 1.93131 1.90698 1.89208 1.88771 1.88198 2.17436 2.03775 2.07085 2.13330 1.93717 2.21261 2.12350 2.15114 2.00854 1.97569 1.87393 1.88375 1.84064 1.96235 1.92545 1.93087 1.95594 1.93049 1.89171 1.85854 1.89305 1.92269 1.97516 1.92507 1.88904 1.85734 1.89032 1.82048 1.93841 1.98555 1.90362 1.92843 1.88601 1.95731 2.07707 2.24856 1.89513 2.19381 2.19413 2.16297 2.21746 1.90267 1.97318 1.91583 1.91633 1.90197 1.89411 1.85878 2.21423 2.01368 2.05524 2.16160 2.08968 2.03190 1.93181 1.93159 1.95505 1.85533 1.89340 1.89332 0.01778 -3.10892 1.33208 -2.92701 -0.85140 -0.08579 -2.68746 2.46567 -0.13599 2.49520 -0.07312 0.04616 -2.52217 -2.71963 -0.61460 1.48945 -1.51407 0.59095 2.69501 0.98079 3.08582 -1.09331 0.52128 2.63931 -1.57429 -0.71958 1.39844 -2.81516 3.10582 -1.05934 1.01025 -2.31976 0.17507 0.11446 2.60929 2.66522 -0.49942 1.38574 -1.77890 -1.02327 2.09527 -2.37651 0.78082 2.70565 -0.42021 0.19623 -2.92963 3.11006 -0.03540 -0.00808 3.12964 -2.11443 -0.00108 2.11371 1.03074 -3.13910 -1.02431 -2.16144 -0.04415 2.07652 0.97652 3.09380 -1.06871 2.16309 0.11484 -2.01759 0.11936 -1.92889 2.22187 -1.97967 2.25527 0.12284 -2.20558 0.95772 -0.09407 3.06923 2.02903 -1.09086 3.01782 -0.11037 -1.19325 1.96174 0.87748 -2.25071 0.02451 -3.10178 -3.14145 0.01544 3.00897 0.88137 -1.15636 -0.10682 -2.23442 2.01104 -3.07106 0.05661 0.05523 -3.10029 -3.07575 0.05683 0.08371 -3.06689 3.13678 -0.00126 0.00438 -3.13365 2.11738 -2.11345 0.00184 -1.02766 1.02469 3.13998 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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NO NO -3.167150e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1770.4707134901 48 48 48 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 -0.0474388654 PCM SMD-Coulomb. 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0.4607988 0.1200275 0.1080417 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= 640 RedAO= T EigKep= 1.12D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.88D-07 NBFU= 638 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= 653 653 653 653 653 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.645426306704 -965.645426307 1 9.613335141858e+02 -5.788547305619e+03 2.091129397834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14928 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 2.67D+02 7.55D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 2.68D+01 1.40D+00. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 2.99D-01 5.86D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.16D-03 3.65D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.85D-06 1.63D-04. 118 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 4.78D-09 4.65D-06. 36 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 6.34D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 7.25D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 877 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.441 -57.807 367.431 0.146 19.912 293.305 383.216 -65.650 371.560 -2.685 21.677 296.756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47230.600S 2025-01-27T15:36:07.000 -19.17516 -19.12217 -19.12006 -10.31180 -10.27014 -10.24351 -10.20930 -10.19786 -10.19178 -10.18593 -10.18342 -10.17743 -10.17663 -10.17631 -10.17331 -10.16849 -10.15979 -10.15920 -10.15642 -10.15556 -10.15523 -10.15438 -1.11438 -1.05207 -1.02846 -0.88469 -0.87264 -0.80668 -0.80228 -0.76271 -0.74797 -0.73241 -0.70844 -0.68956 -0.68690 -0.67928 -0.67189 -0.63195 -0.58542 -0.57413 -0.55576 -0.55238 -0.52625 -0.52473 -0.50372 -0.49541 -0.48730 -0.47031 -0.46134 -0.46085 -0.45176 -0.44627 -0.43599 -0.42846 -0.42666 -0.42186 -0.41804 -0.40958 -0.40839 -0.40320 -0.39817 -0.39705 -0.39466 -0.38443 -0.37926 -0.37751 -0.37551 -0.36743 -0.36613 -0.36202 -0.35771 -0.35095 -0.34648 -0.33245 -0.32132 -0.31620 -0.30301 -0.29280 -0.28199 -0.26344 -0.23509 -0.23364 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2.19390 2.20554 2.22487 2.24192 2.24876 2.26671 2.27338 2.29537 2.30755 2.32613 2.33571 2.35859 2.36553 2.37251 2.38004 2.40159 2.40655 2.41202 2.42508 2.44179 2.44935 2.45801 2.46623 2.47029 2.48296 2.48976 2.50217 2.51087 2.51895 2.52398 2.52658 2.52864 2.53173 2.53602 2.54307 2.55356 2.55439 2.56373 2.57067 2.57659 2.58532 2.58653 2.58860 2.60173 2.60588 2.61186 2.61842 2.63229 2.64345 2.65098 2.65673 2.66262 2.66666 2.68480 2.70508 2.70889 2.71847 2.72206 2.73480 2.75293 2.76307 2.76713 2.76846 2.78733 2.79540 2.80049 2.81221 2.82576 2.83331 2.85302 2.86033 2.87239 2.87756 2.89171 2.89835 2.91284 2.92047 2.92089 2.93802 2.94729 2.96165 2.96988 2.98264 2.98887 2.99020 2.99732 3.00724 3.01699 3.04218 3.06326 3.08177 3.09285 3.10104 3.11634 3.12374 3.13342 3.14708 3.16360 3.18427 3.19641 3.21761 3.22789 3.24517 3.25929 3.26616 3.28839 3.30312 3.32831 3.34410 3.36366 3.37706 3.46101 3.47830 3.55055 3.57582 3.58798 3.62370 3.65989 3.66871 3.67318 3.70921 3.76787 3.76823 3.79339 3.79864 3.80602 3.81901 3.82691 3.83934 3.84549 3.84819 3.84946 3.85029 3.86142 3.86787 3.90223 3.95852 4.04881 4.08867 4.15342 4.18839 4.23322 4.27295 4.28429 4.31681 4.32188 4.36340 4.51844 4.55673 4.57423 4.60550 5.06365 5.09612 5.13256 5.22218 5.29808 5.40600 5.65882 5.73130 5.89446 23.63173 23.70462 23.81152 23.81565 23.83605 23.86300 23.87457 23.88628 23.93261 23.95125 23.96721 23.97520 23.98729 23.99696 23.99979 24.01283 24.14709 24.23990 24.26738 49.93458 50.01335 50.02497 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 O O O 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 H 0.128154 -0.323298 -0.420127 0.619895 -0.226076 0.381121 -0.519639 -0.550512 -0.496931 -0.835494 0.569750 -0.388269 -0.571960 -0.809111 -0.411967 0.417506 0.822567 -0.270313 -0.530602 -0.297303 -0.143299 -0.687611 0.191970 0.188256 0.162337 0.157303 0.163365 0.152407 0.159366 0.161718 0.148798 0.235240 0.160369 0.151679 0.158377 0.168249 0.169140 0.168637 0.250352 0.228202 0.173016 0.186947 0.193665 0.159809 0.170189 0.166594 0.165482 0.152052 -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 O O O C C C C C C C C C C C C C C C C C C C 0.128154 -0.323298 -0.420127 0.619895 -0.034106 0.569377 -0.036634 -0.077021 -0.348133 -0.835494 0.569750 -0.153029 -0.101534 -0.303085 0.066586 0.417506 0.822567 -0.270313 0.023026 -0.137494 0.026889 -0.203483 0.00000 9.22622099e-01 -1.34847456e+00 -2.06765570e+00 4.00441436e+02 -5.78066709e+01 3.67430791e+02 1.45897833e-01 1.99115084e+01 2.93305188e+02 -5.5411 -0.0006 0.0007 0.0010 2.6409 8.2612 11.5471 21.2217 28.7350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8689 20.9060 28.6939 33.0176 53.1212 70.1298 86.6346 92.8492 104.8632 108.6875 115.9359 126.9076 143.3392 155.8791 161.2370 172.1693 195.4576 200.5915 206.4571 234.2980 242.2537 270.5341 295.3737 297.2806 314.3199 335.1466 354.1579 357.2430 384.7411 399.8956 420.5267 437.2808 472.5519 480.3646 516.7639 539.2535 569.9463 573.0963 590.8641 630.1930 655.4120 710.2990 731.8447 776.2785 787.9400 824.6242 829.9617 836.9494 853.7652 873.8354 922.5185 939.2526 952.7375 965.5256 973.8266 979.7000 991.4045 1001.0410 1003.3516 1006.1431 1023.9346 1038.2259 1049.3045 1055.9687 1065.8026 1069.9238 1080.9986 1097.7529 1098.7728 1104.3260 1127.6239 1136.1596 1157.5628 1161.5928 1189.0051 1212.5636 1214.9368 1247.5057 1272.5758 1309.9418 1321.1032 1324.2522 1351.6086 1356.0935 1361.4250 1366.1907 1377.4788 1400.0207 1404.3123 1406.1736 1407.5231 1410.7596 1416.7306 1424.2843 1445.5309 1452.8368 1456.7271 1457.5999 1462.2785 1467.8576 1468.5166 1472.9367 1473.7476 1474.7011 1477.7402 1488.5739 1499.0699 1627.4294 1675.8953 1682.2507 1701.5987 1706.2684 3005.2944 3008.4231 3011.5714 3020.2227 3024.2869 3025.3553 3049.2193 3051.7973 3052.1239 3063.7635 3069.7824 3071.9221 3074.7742 3078.8717 3091.4176 3095.0397 3104.6961 3114.3671 3116.2627 3118.8608 3126.9826 3131.2911 3132.1850 3136.7616 3181.5931 3181.7886 4.3570 3.8026 3.0756 4.1629 4.2111 2.8659 3.9183 1.7658 1.5146 1.3100 1.5915 2.4816 3.1270 2.5927 3.1484 2.4908 1.3132 1.5474 1.3042 1.7888 2.3076 2.0345 2.8900 2.4464 4.5108 3.9640 3.0312 3.2693 3.5402 2.5395 2.4318 4.4724 2.9113 3.0261 2.8568 2.4563 3.1186 5.0247 3.5289 3.8294 4.5458 4.1767 3.9544 3.5880 5.1555 1.7977 3.1718 1.7335 3.6018 3.0400 2.8246 2.4221 1.6832 1.4003 2.2436 1.4628 1.6059 1.1430 1.2638 1.6711 2.5154 2.0193 1.8093 1.8222 1.5682 2.6250 1.7026 1.6353 1.6365 2.9239 1.9765 2.3558 2.1135 2.5398 1.3529 2.2822 1.8661 2.1879 1.6733 1.7278 1.5849 1.5917 1.3818 1.2914 1.3988 2.3097 1.4764 1.2529 1.3227 1.3029 1.7077 1.3685 1.2354 1.1123 1.8926 1.0599 1.0491 1.0443 1.1095 1.0736 1.0482 1.0439 1.0455 1.1157 1.0499 1.0488 1.3081 6.9221 11.5866 11.7156 5.6631 6.7113 1.0379 1.0370 1.0403 1.0375 1.0387 1.0401 1.0999 1.0992 1.0991 1.0631 1.0962 1.0874 1.1021 1.1016 1.1017 1.1008 1.1011 1.0959 1.1017 1.0892 1.0969 1.0883 1.0932 1.0941 1.0885 1.0891 0.0003 0.0010 0.0015 0.0027 0.0070 0.0083 0.0173 0.0090 0.0098 0.0091 0.0126 0.0235 0.0379 0.0371 0.0482 0.0435 0.0296 0.0367 0.0328 0.0579 0.0798 0.0877 0.1486 0.1274 0.2626 0.2623 0.2240 0.2458 0.3088 0.2393 0.2534 0.5039 0.3830 0.4114 0.4495 0.4208 0.5969 0.9723 0.7259 0.8960 1.1505 1.2416 1.2479 1.2739 1.8859 0.7203 1.2873 0.7154 1.5469 1.3677 1.4163 1.2589 0.9002 0.7691 1.2536 0.8272 0.9300 0.6748 0.7496 0.9967 1.5538 1.2824 1.1737 1.1971 1.0496 1.7704 1.1723 1.1611 1.1641 2.1009 1.4807 1.7917 1.6685 2.0191 1.1269 1.9770 1.6229 2.0061 1.5966 1.7468 1.6298 1.6445 1.4873 1.3993 1.5276 2.5399 1.6505 1.4469 1.5369 1.5179 1.9932 1.6047 1.4610 1.3294 2.3301 1.3181 1.3116 1.3072 1.3978 1.3629 1.3318 1.3344 1.3379 1.4296 1.3508 1.3692 1.7320 10.8017 19.1734 19.5342 9.6609 11.5121 5.5229 5.5298 5.5590 5.5758 5.5975 5.6091 6.0251 6.0319 6.0325 5.8795 6.0864 6.0460 6.1391 6.1525 6.2032 6.2129 6.2532 6.2629 6.3035 6.2426 6.3193 6.2872 6.3189 6.3428 6.4917 6.4964 0.4507 3.7775 0.3672 0.4859 3.9218 7.4481 3.2863 0.1187 1.2060 3.6516 1.5815 0.5879 3.3825 2.5981 1.5835 0.4526 0.2781 2.2656 0.9922 5.9617 4.3598 0.7544 7.2707 1.7195 11.6038 5.9056 3.6374 1.5354 24.2108 0.8256 6.5518 14.6143 0.7745 6.7102 5.3864 0.6892 6.6258 8.7509 2.3848 3.8620 2.3443 18.8056 19.8921 12.8348 34.8570 20.3461 26.0448 2.9425 85.4075 0.9712 59.9027 7.7981 152.4601 0.4352 25.5490 23.5232 12.0943 79.4727 23.9767 120.7244 17.5170 120.0713 2.7649 27.4926 2.9152 9.4442 138.5570 16.3720 26.3593 46.2032 459.5865 25.0295 333.0135 293.9374 2.4263 25.1477 11.0128 74.4483 11.9398 55.6179 70.8064 35.8878 93.6498 4.5792 48.2316 82.3549 47.7293 6.3380 3.9404 5.7241 116.0501 18.3860 6.3014 11.6583 128.9850 33.6919 3.2171 17.9460 42.8522 30.4266 11.1334 17.1154 8.5753 15.1735 7.5657 26.0401 15.9352 455.5925 598.8125 756.1703 22.5941 29.4621 39.3126 39.6629 71.3170 26.3155 82.7812 13.5430 14.9899 25.8686 56.8304 4.6984 2.6505 22.6908 26.6564 76.3587 33.4749 44.3435 45.8060 24.3235 6.0767 11.4031 22.2756 39.9664 1.4123 38.2774 6.5179 3.9619 -0.01 0.08 -0.01 -0.01 0.10 -0.01 -0.11 -0.04 0.01 -0.05 0.00 -0.03 0.02 -0.01 -0.02 -0.01 0.07 -0.01 -0.08 -0.01 -0.04 -0.10 -0.01 -0.04 0.08 -0.04 -0.01 -0.01 0.09 -0.01 0.16 -0.02 0.03 -0.01 0.06 -0.01 0.22 -0.05 0.04 0.22 0.04 0.07 -0.04 0.06 -0.02 -0.00 0.02 -0.01 -0.04 -0.02 0.00 -0.07 -0.00 -0.00 0.04 0.02 -0.01 -0.05 -0.07 0.01 -0.08 -0.11 0.01 -0.09 -0.16 0.03 0.04 -0.02 -0.01 -0.00 0.09 -0.01 -0.13 0.01 -0.05 -0.05 -0.00 -0.03 -0.09 -0.07 -0.05 -0.08 -0.00 -0.04 -0.15 0.02 -0.05 -0.12 -0.07 -0.06 0.04 -0.08 -0.03 0.01 0.07 0.00 0.28 -0.10 0.05 0.18 -0.10 0.01 0.24 0.00 0.07 0.24 0.10 0.10 0.17 0.06 0.06 0.28 -0.01 0.08 -0.09 0.08 -0.06 -0.01 0.08 -0.02 0.04 -0.01 -0.01 0.06 0.03 -0.01 0.03 0.05 -0.00 -0.02 -0.09 0.02 -0.10 -0.10 0.00 -0.08 -0.19 0.04 -0.13 -0.17 0.02 -0.06 -0.17 0.04 -0.02 -0.04 0.03 0.03 -0.01 -0.00 0.07 0.13 -0.14 -0.02 0.00 -0.07 -0.02 0.00 -0.06 -0.03 -0.01 -0.03 -0.05 0.01 -0.08 0.02 0.00 -0.07 -0.06 0.02 -0.06 -0.01 -0.02 -0.00 -0.01 0.03 0.06 -0.01 -0.01 0.06 -0.04 0.05 0.06 0.09 0.01 0.22 0.01 0.03 -0.00 -0.02 -0.06 0.09 0.01 -0.01 0.02 0.04 0.06 -0.06 -0.06 -0.13 0.18 0.01 -0.03 0.01 0.03 0.00 -0.06 0.04 -0.02 -0.07 -0.00 -0.01 -0.06 -0.06 -0.01 -0.03 -0.05 0.01 -0.07 -0.08 0.01 -0.08 -0.04 0.03 -0.11 0.03 -0.01 -0.06 0.02 -0.01 -0.06 0.03 0.01 -0.10 -0.13 0.03 -0.18 0.01 0.02 0.10 0.05 -0.01 0.07 -0.11 0.07 -0.06 -0.09 0.13 0.16 0.06 0.11 0.33 0.08 -0.01 0.18 0.19 -0.09 0.26 0.05 -0.00 -0.00 -0.03 0.06 0.00 -0.07 -0.16 0.20 -0.06 -0.09 0.25 -0.06 -0.21 0.15 -0.00 -0.07 0.06 0.05 0.04 -0.11 0.03 0.04 -0.07 0.06 -0.06 -0.13 0.02 -0.06 -0.01 -0.00 -0.04 -0.06 -0.02 0.01 -0.04 0.00 -0.03 0.03 0.04 -0.01 0.06 -0.03 0.02 -0.04 0.00 -0.08 -0.04 0.08 -0.09 0.10 0.07 0.07 0.15 -0.07 0.01 -0.10 -0.01 -0.03 -0.04 0.00 0.02 -0.00 -0.01 -0.01 -0.06 -0.04 0.02 -0.05 0.12 0.04 0.16 0.02 0.00 -0.07 -0.02 0.02 -0.06 -0.02 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.04 -0.08 -0.04 0.01 0.01 -0.03 0.01 0.05 -0.06 0.02 0.08 -0.06 0.10 -0.05 0.01 -0.16 -0.07 0.14 -0.15 0.17 0.05 -0.16 0.03 0.09 -0.03 0.13 0.05 0.12 0.12 0.12 0.02 0.20 0.09 0.12 0.18 -0.16 -0.00 -0.22 -0.03 -0.01 -0.06 0.07 -0.03 -0.07 -0.12 0.01 -0.16 -0.10 0.08 0.05 0.10 0.15 0.28 0.10 0.04 0.14 0.24 -0.06 0.20 0.00 -0.00 -0.11 0.07 0.02 -0.07 -0.04 0.05 -0.07 -0.02 0.02 -0.11 -0.04 0.05 -0.09 -0.05 0.02 0.01 -0.01 0.01 0.05 -0.04 0.01 0.11 -0.08 0.02 0.10 -0.08 0.03 0.08 0.03 0.01 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Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 276.20149999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Allethrin_RR CONF43 water 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 640 A 640 1000 662 82 82 1770.4707134901 48 48 48 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 -0.0474388654 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.257329 0.000000 4.643470 5.542010 0.000000 3.664577 3.169996 8.080817 0.000000 3.711748 3.002683 7.598933 1.496088 0.000000 2.328275 2.406829 6.638188 1.541136 1.537789 0.000000 4.590427 4.595422 9.125852 1.517207 2.600234 2.575559 0.000000 4.209054 3.138853 8.513496 1.515733 2.595064 2.646886 2.534484 0.000000 4.713859 4.340878 8.273305 2.632537 1.490405 2.622847 3.067149 3.899522 0.000000 1.356014 1.220984 5.489562 2.643334 2.588341 1.468219 3.869144 3.096746 3.811883 0.000000 5.068411 4.835626 7.942808 3.834388 2.507594 3.402371 4.320406 5.081789 1.340927 4.336524 0.000000 1.456137 2.680385 3.584949 4.936703 4.940470 3.685370 5.961981 5.198355 5.998554 2.397712 6.232530 0.000000 6.426254 6.339049 9.040149 5.092971 3.892902 4.785241 5.265175 6.383662 2.486848 5.798127 1.505528 7.600880 0.000000 4.595089 4.351993 6.706981 4.425672 3.012951 3.562735 5.240276 5.521757 2.505897 3.998591 1.505744 5.502837 2.540822 0.000000 2.489501 3.130824 2.424739 5.754865 5.370648 4.396539 6.901931 6.098571 6.261653 3.124657 6.197995 1.525513 7.502757 5.150163 0.000000 2.388430 4.134650 3.490753 5.955715 6.098963 4.693837 6.730181 6.305633 7.037131 3.644945 7.235656 1.507802 8.496293 6.546426 2.413921 0.000000 3.410196 5.018721 2.426125 7.071657 7.008936 5.698791 7.884393 7.493223 7.821902 4.629057 7.810042 2.382018 8.988274 6.922871 2.440005 1.361277 0.000000 3.502005 4.602598 1.226713 7.043320 6.707366 5.621348 8.052352 7.457204 7.482529 4.448439 7.312754 2.401785 8.498792 6.217606 1.516053 2.308720 1.480687 0.000000 2.938570 4.794641 4.912056 5.984997 6.455230 4.940366 6.494398 6.283941 7.414324 4.148273 7.805672 2.580007 9.035131 7.368524 3.822151 1.486394 2.569044 3.769192 0.000000 4.717282 6.456324 3.078968 8.333920 8.327618 6.969068 9.010352 8.795513 9.061256 6.000624 9.007513 3.794127 10.090646 8.138478 3.852161 2.509914 1.459041 2.616001 3.144821 0.000000 5.831230 7.470417 3.061333 9.466096 9.322825 8.041397 10.171105 9.976869 9.961259 7.071433 9.758372 4.879539 10.755881 8.770399 4.590126 3.755293 2.506378 3.132949 4.485756 1.342614 0.000000 7.163066 8.899560 4.481273 10.755144 10.676784 9.351875 11.353412 11.285028 11.272365 8.447339 11.065484 6.267121 11.994093 10.121777 6.078171 5.013611 3.888090 4.628503 5.453950 2.505681 1.496039 0.000000 3.942349 2.611993 7.444606 2.176851 1.087131 2.185264 3.504187 2.696600 2.188792 2.663241 2.904635 4.940373 4.325867 3.057339 5.190512 6.264692 7.109955 6.627544 6.783976 8.501850 9.454049 10.867556 0.000000 2.423306 3.286561 6.637708 2.226636 2.241353 1.082207 2.665061 3.518372 2.792689 2.151376 3.407330 3.873908 4.609984 3.648337 4.607796 4.589357 5.542608 5.621167 4.722668 6.681146 7.733773 8.963738 3.083422 0.000000 4.641807 4.887628 9.269903 2.154194 3.477995 3.048644 1.094076 2.761158 4.099802 4.122460 5.306989 5.942309 6.268049 6.117653 7.070698 6.543339 7.779020 8.131150 6.078885 8.821032 10.045013 11.156105 4.316380 3.047941 0.000000 4.657352 5.011919 9.025116 2.180397 2.769336 2.697136 1.091633 3.490014 2.773719 4.116240 3.858970 6.099496 4.625853 4.870710 6.947128 6.754919 7.814607 7.994856 6.552683 8.869414 9.968937 11.109231 3.822031 2.387652 1.769810 0.000000 5.598559 5.315406 10.098216 2.154127 3.071029 3.471748 1.094901 2.810380 3.336407 4.748731 4.645949 6.942798 5.432599 5.737792 7.834272 7.779710 8.936480 9.045811 7.550349 10.087554 11.245078 12.441043 3.848538 3.669605 1.769890 1.770322 0.000000 4.059607 2.466522 7.991872 2.177820 2.737806 2.840299 3.488984 1.089575 4.164074 2.835778 5.180027 4.828955 6.574591 5.358945 5.570078 6.091847 7.199060 6.999517 6.276728 8.568422 9.699388 11.064130 2.419230 3.868232 3.778241 4.336060 3.796959 0.000000 4.206831 3.484469 8.597811 2.160104 3.465891 3.082206 2.803663 1.094578 4.760975 3.350115 5.940048 5.105776 7.239338 6.338138 6.218652 6.041428 7.316555 7.472898 5.797985 8.538867 9.784762 11.025550 3.669570 3.799417 2.583117 3.791679 3.195816 1.771579 0.000000 5.282102 4.100942 9.551272 2.142567 3.092055 3.531136 2.760609 1.094709 4.163024 4.133751 5.416038 6.283284 6.585865 6.044077 7.132987 7.399803 8.585112 8.518348 7.345826 9.888504 11.067353 12.375900 3.148823 4.345115 3.068538 3.779366 2.589586 1.768895 1.769252 0.000000 5.508187 5.195935 9.280099 2.874047 2.205247 3.287647 2.805716 4.115858 1.087461 4.626997 2.092608 6.861211 2.672831 3.482039 7.249257 7.828688 8.684076 8.449238 8.049301 9.880927 10.820781 12.088370 2.973857 3.346069 3.881547 2.440565 2.788916 4.594067 4.936776 4.155649 0.000000 2.071957 2.495905 4.226735 4.969008 5.148005 3.971476 6.076472 4.903348 6.383463 2.584480 6.769239 1.092365 8.206597 6.111955 2.189140 2.147251 3.089218 3.118568 2.882847 4.423081 5.534058 6.882249 5.023279 4.374969 5.981310 6.399938 6.989702 4.429084 4.708035 5.967083 7.207813 0.000000 7.133805 6.814679 9.405123 5.834164 4.520849 5.552110 6.144647 7.000772 3.210187 6.434578 2.152226 8.208587 1.096451 2.806299 7.951108 9.186339 9.602441 8.968241 9.838840 10.735013 11.330504 12.598914 4.727181 5.507111 7.183059 5.602171 6.231424 7.072771 7.931318 7.142279 3.444606 8.785979 0.000000 6.944801 6.854277 9.928320 5.103375 4.113158 5.078767 5.001314 6.392806 2.623085 6.267934 2.166970 8.217541 1.092416 3.488576 8.280299 9.087950 9.687321 9.307598 9.479931 10.779161 11.514929 12.726721 4.670833 4.876497 6.011842 4.331994 4.996756 6.733990 7.229351 6.453800 2.342069 8.770649 1.775169 0.000000 6.509186 6.759152 8.814155 5.671608 4.535365 5.142576 5.764171 7.053697 3.209693 6.098261 2.151925 7.650424 1.096414 2.803199 7.499742 8.389952 8.773112 8.329639 8.935385 9.764030 10.348804 11.514352 5.049591 4.763878 6.680539 4.983523 6.062745 7.263530 7.823234 7.363187 3.440115 8.374150 1.756888 1.775997 0.000000 4.692459 4.916602 6.346993 5.091439 3.806551 4.029331 5.767119 6.289510 3.234220 4.404531 2.146387 5.542448 2.776038 1.096270 5.099483 6.385644 6.610496 5.939688 7.236853 7.703059 8.234180 9.520863 4.001934 3.848961 6.566203 5.242556 6.366048 6.179109 7.005346 6.892246 4.123707 6.308447 3.119042 3.782467 2.590096 0.000000 3.707456 3.301930 5.973798 3.919156 2.588699 2.904118 4.965765 4.860965 2.673143 3.045345 2.179248 4.535263 3.495253 1.090683 4.210000 5.688935 6.125717 5.401924 6.557873 7.422798 8.123981 9.525935 2.463222 3.190823 5.746831 4.768519 5.563168 4.572570 5.623568 5.506477 3.754284 5.077605 3.820995 4.330372 3.796554 1.771905 0.000000 5.467337 4.921177 7.105307 5.217752 3.737871 4.484568 6.104844 6.167643 3.209980 4.794233 2.148266 6.229406 2.817688 1.096481 5.687027 7.346185 7.628905 6.759392 8.271346 8.858880 9.402105 10.774247 3.526466 4.693129 7.030443 5.801370 6.488360 5.885934 7.061698 6.597774 4.111850 6.778526 2.639216 3.813800 3.179546 1.756008 1.772898 0.000000 2.515831 3.111249 2.805578 5.438505 4.815731 4.003804 6.564370 5.994978 5.514284 2.963178 5.288439 2.172809 6.530593 4.153487 1.093235 3.094518 3.111072 2.139293 4.422762 4.449593 5.089248 6.564119 4.667108 4.148916 6.879342 6.493185 7.468617 5.514718 6.275223 6.982193 6.537447 2.969240 6.945495 7.361005 6.493105 4.039940 3.285079 4.682780 0.000000 3.222846 3.127442 2.724010 6.105403 5.678670 4.890276 7.389093 6.238017 6.659814 3.521990 6.611231 2.204006 7.957549 5.504123 1.090656 3.235587 3.235366 2.155364 4.592357 4.586531 5.224524 6.705953 5.293284 5.297442 7.594037 7.549175 8.245029 5.543201 6.404689 7.222723 7.673435 2.385096 8.297318 8.755324 8.059655 5.599606 4.510325 5.877073 1.767485 0.000000 3.967603 5.864480 5.191550 7.009726 7.487239 5.963169 7.417641 7.331012 8.380211 5.217310 8.721069 3.514710 9.887263 8.263367 4.570529 2.159410 2.769248 4.181104 1.088996 2.796620 4.080111 4.799511 7.847465 5.651666 6.943192 7.415518 8.479206 7.352351 6.797984 8.380234 8.993244 3.832163 10.708469 10.334072 9.704639 8.036112 7.496412 9.171182 5.198059 5.348130 0.000000 3.191877 4.640459 5.502601 5.861833 6.501979 5.027062 6.419093 5.901389 7.615457 4.165878 8.151020 2.787508 9.458203 7.778792 4.177839 2.123831 3.298549 4.343513 1.095392 3.954483 5.285782 6.243622 6.757701 4.996816 5.914382 6.654786 7.416890 5.866961 5.289363 6.936064 8.214937 2.659516 10.248487 9.852694 9.473883 7.789816 6.895514 8.654147 4.886222 4.750138 1.778068 0.000000 2.691006 4.730032 5.481800 5.352193 5.882258 4.345033 5.675623 5.832080 6.732539 3.858759 7.172908 2.899515 8.334211 6.904075 4.189511 2.124168 3.235360 4.319097 1.095362 3.839012 5.136074 6.077149 6.365546 3.960315 5.242994 5.642829 6.748278 5.989756 5.367107 6.861787 7.279987 3.337630 9.205425 8.700160 8.215796 6.759414 6.186654 7.881158 4.552727 5.056715 1.773042 1.755352 0.000000 4.982832 6.851893 4.139229 8.461413 8.630792 7.187142 9.001575 8.895527 9.391875 6.307875 9.452560 4.190530 10.533359 8.721870 4.588299 2.722805 2.161366 3.542295 2.797481 1.087526 2.084545 2.697009 8.894144 6.838301 8.687978 8.873412 10.086883 8.769240 8.519514 9.979951 10.131789 4.723183 11.255489 11.138919 10.207278 8.306280 8.009275 9.520585 5.208750 5.350242 2.111366 3.592300 3.489468 0.000000 5.962809 7.403853 2.367325 9.582751 9.279761 8.113798 10.391059 10.109749 9.871750 7.102657 9.553986 4.972835 10.527020 8.443458 4.348094 4.120260 2.764921 2.837093 5.116683 2.102931 1.084331 2.203968 9.323497 7.866515 10.372160 10.179194 11.441383 9.748588 10.024577 11.188621 10.790507 5.658750 11.010023 11.358387 10.120530 7.891251 7.820608 8.970664 4.756507 4.878498 4.892241 5.893169 5.740600 3.053204 0.000000 7.904879 9.487155 4.796195 11.543841 11.451985 10.148748 12.219103 11.985960 12.104249 9.148186 11.888548 6.875563 12.852362 10.876163 6.590584 5.692139 4.523912 5.108582 6.191107 3.225970 2.144427 1.096275 11.566086 9.836310 12.021254 12.026770 13.299921 11.693880 11.719526 13.080380 12.955523 7.389252 13.411497 13.618287 12.400402 10.306956 10.241069 11.468864 7.154496 7.076065 5.543562 6.871962 6.920441 3.468314 2.561657 0.000000 7.640907 9.442724 4.883034 11.166917 11.001250 9.722728 11.708580 11.817832 11.463339 8.921057 11.154611 6.872756 11.967745 10.206427 6.587008 5.666391 4.520646 5.138519 6.136325 3.224634 2.144267 1.096270 11.235911 9.251070 11.563575 11.368523 12.794527 11.631115 11.616406 12.898652 12.266765 7.596758 12.557313 12.713717 11.400178 9.507520 9.713228 10.842258 6.917509 7.273950 5.510012 7.019188 6.621268 3.464029 2.560478 1.754522 0.000000 7.238100 9.086085 5.208750 10.747155 10.812580 9.412183 11.241120 11.252042 11.443279 8.564008 11.341560 6.413782 12.285925 10.511835 6.480360 5.023277 4.114543 5.131007 5.158283 2.655604 2.158444 1.093051 11.074448 8.982130 10.944897 11.011916 12.334236 11.109812 10.898329 12.337275 12.196887 6.975038 12.964177 12.947258 11.816334 9.937780 9.900463 11.242633 7.015302 7.162489 4.338069 5.915690 5.761375 2.384315 3.105105 1.776621 1.776566 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1276,-.7544,-.0263;1.1066,-.9627,1.8522;-3.7372,1.7119,1.5389;3.4429,-1.5596,-.2055;3.5215,-.1424,.2675;2.1853,-.6718,-.2796;4.0404,-1.9274,-1.5508;3.5201,-2.6795,.813;4.2525,.9322,-.462;1.051,-.8183,.6411;3.947,2.2364,-.4019;-1.343,-.8434,.7707;4.756,3.2724,-1.136;2.7839,2.7764,.3874;-1.6686,.4471,1.5162;-2.4916,-1.0577,-.1823;-3.4821,-.1406,-.0068;-3.0719,.7982,1.0623;-2.435,-2.1978,-1.1344;-4.7454,-.1017,-.7357;-5.7067,.8298,-.6323;-6.9783,.806,-1.4201;3.4966,-.0369,1.3492;1.9093,-.3509,-1.2756;3.5568,-2.8266,-1.944;3.9264,-1.1303,-2.2878;5.1088,-2.1401,-1.4416;3.1193,-2.3868,1.7829;2.97,-3.5586,.4627;4.5662,-2.9715,.9501;5.1034,.6232,-1.0646;-1.2428,-1.6989,1.4425;5.1667,4.0093,-.4356;5.5838,2.8277,-1.693;4.1242,3.829,-1.8383;2.1214,3.357,-.2652;2.1919,1.9962,.8674;3.1378,3.4663,1.1626;-.9875,1.2513,1.2255;-1.6318,.3488,2.6018;-3.3645,-2.3415,-1.6834;-2.1941,-3.1198,-.5945;-1.626,-2.0391,-1.8556;-4.9036,-.9171,-1.4377;-5.5788,1.6608,.0524;-7.8473,.784,-.7522;-7.0769,1.716,-2.0234;-7.0314,-.0589,-2.0864; 0.4607988 0.1200275 0.1080417 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= 640 RedAO= T EigKep= 1.12D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.88D-07 NBFU= 638 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= 653 653 653 653 653 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.645426306601 -965.645426307 1 9.613335135808e+02 -5.788547307704e+03 2.091129400524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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. PT403.500S 2025-01-27T15:36:59.000 -19.17516 -19.12217 -19.12006 -10.31180 -10.27014 -10.24351 -10.20930 -10.19786 -10.19178 -10.18593 -10.18342 -10.17743 -10.17663 -10.17631 -10.17331 -10.16849 -10.15979 -10.15920 -10.15642 -10.15556 -10.15523 -10.15438 -1.11438 -1.05207 -1.02846 -0.88469 -0.87264 -0.80668 -0.80228 -0.76271 -0.74797 -0.73241 -0.70844 -0.68956 -0.68690 -0.67928 -0.67189 -0.63195 -0.58542 -0.57413 -0.55576 -0.55238 -0.52625 -0.52473 -0.50372 -0.49541 -0.48730 -0.47031 -0.46134 -0.46085 -0.45176 -0.44627 -0.43599 -0.42846 -0.42666 -0.42186 -0.41804 -0.40958 -0.40839 -0.40320 -0.39817 -0.39705 -0.39466 -0.38443 -0.37926 -0.37751 -0.37551 -0.36743 -0.36613 -0.36202 -0.35771 -0.35095 -0.34648 -0.33245 -0.32132 -0.31620 -0.30301 -0.29280 -0.28199 -0.26344 -0.23509 -0.23364 -0.06478 -0.02111 -0.01683 0.00504 0.01376 0.01428 0.01794 0.02207 0.02652 0.03135 0.03690 0.04157 0.04407 0.04598 0.04882 0.05231 0.05624 0.05742 0.06143 0.06207 0.06590 0.06924 0.07224 0.07350 0.07638 0.08019 0.08249 0.08903 0.09078 0.09214 0.09411 0.09905 0.10169 0.10531 0.10686 0.11087 0.11163 0.11581 0.12280 0.12414 0.12953 0.13202 0.13579 0.13686 0.13990 0.14191 0.14646 0.14911 0.15086 0.15341 0.15874 0.16259 0.16415 0.16796 0.16951 0.17264 0.17384 0.17928 0.18177 0.18609 0.18940 0.19225 0.19294 0.19771 0.19906 0.20116 0.20401 0.20619 0.20710 0.21125 0.21353 0.21521 0.21673 0.22055 0.22324 0.22507 0.22825 0.23085 0.23191 0.23538 0.23666 0.23855 0.24137 0.24394 0.24707 0.25167 0.25345 0.25568 0.25750 0.26181 0.26448 0.26936 0.27025 0.27080 0.27247 0.27488 0.27886 0.28297 0.28486 0.28893 0.28942 0.29613 0.29801 0.30216 0.30530 0.30783 0.30867 0.31200 0.31551 0.31786 0.32157 0.32599 0.32999 0.33137 0.33452 0.34517 0.34665 0.35117 0.36515 0.36677 0.37006 0.37579 0.38017 0.38395 0.38899 0.39214 0.39560 0.39924 0.40855 0.41110 0.41852 0.42182 0.42812 0.43220 0.43724 0.44765 0.45283 0.45903 0.46149 0.46736 0.46936 0.47329 0.48430 0.48508 0.49174 0.50259 0.51656 0.51764 0.52784 0.52853 0.54117 0.54690 0.54802 0.55143 0.55912 0.56779 0.57132 0.57887 0.58285 0.58481 0.58802 0.59665 0.59743 0.60085 0.60889 0.61883 0.62051 0.62161 0.62400 0.62820 0.63437 0.63904 0.64483 0.64927 0.65079 0.65423 0.65657 0.66262 0.66494 0.66897 0.67180 0.67595 0.67765 0.68168 0.68658 0.69311 0.69839 0.70346 0.70615 0.71055 0.71507 0.71747 0.71848 0.72443 0.72566 0.73606 0.73775 0.74316 0.74481 0.75099 0.75428 0.75775 0.76274 0.76728 0.77173 0.77790 0.78594 0.79671 0.80118 0.81063 0.81402 0.81961 0.82256 0.83118 0.85627 0.86412 0.87157 0.87979 0.88286 0.89903 0.90477 0.91586 0.91856 0.93575 0.93737 0.94051 0.95412 0.96144 0.97114 0.97817 0.98661 0.99515 1.00540 1.00880 1.02908 1.04083 1.04742 1.05086 1.07633 1.08674 1.09191 1.09964 1.11003 1.11446 1.12907 1.13162 1.13960 1.15136 1.16934 1.17830 1.19234 1.20539 1.21325 1.22435 1.23064 1.25124 1.26600 1.27015 1.28805 1.30780 1.32221 1.32883 1.33643 1.34237 1.35337 1.36068 1.37733 1.38486 1.39497 1.40946 1.41716 1.41853 1.43082 1.43984 1.44673 1.44791 1.45442 1.46458 1.47172 1.47357 1.47831 1.48293 1.49010 1.49159 1.49312 1.50806 1.50896 1.51590 1.51939 1.53288 1.53552 1.54871 1.55214 1.56733 1.57022 1.57532 1.57649 1.57977 1.58367 1.58736 1.60028 1.60425 1.61682 1.62595 1.62853 1.63921 1.64374 1.64819 1.65581 1.66102 1.66901 1.67717 1.68752 1.68912 1.69439 1.70115 1.70894 1.71521 1.72560 1.72661 1.73032 1.73968 1.74266 1.74780 1.75598 1.76534 1.77488 1.77999 1.78651 1.78976 1.79776 1.80431 1.80964 1.81166 1.82407 1.83552 1.84261 1.85185 1.85764 1.87314 1.88366 1.89366 1.89559 1.90939 1.92412 1.93371 1.95137 1.95705 1.96204 1.97175 1.97786 1.98693 2.01592 2.01996 2.02835 2.03747 2.05022 2.05871 2.06577 2.06905 2.07462 2.08684 2.09689 2.09907 2.11470 2.11584 2.13384 2.14013 2.15421 2.16805 2.17202 2.17888 2.18510 2.18928 2.19390 2.20554 2.22487 2.24192 2.24876 2.26671 2.27338 2.29537 2.30755 2.32613 2.33571 2.35859 2.36553 2.37251 2.38004 2.40159 2.40655 2.41202 2.42508 2.44179 2.44935 2.45801 2.46623 2.47029 2.48296 2.48976 2.50217 2.51087 2.51895 2.52398 2.52658 2.52864 2.53173 2.53602 2.54307 2.55356 2.55439 2.56373 2.57067 2.57659 2.58532 2.58653 2.58860 2.60173 2.60588 2.61186 2.61842 2.63229 2.64345 2.65098 2.65673 2.66262 2.66666 2.68480 2.70508 2.70889 2.71847 2.72206 2.73480 2.75293 2.76307 2.76713 2.76846 2.78733 2.79540 2.80049 2.81221 2.82576 2.83331 2.85302 2.86033 2.87239 2.87756 2.89171 2.89835 2.91284 2.92047 2.92089 2.93802 2.94729 2.96165 2.96988 2.98264 2.98887 2.99020 2.99732 3.00724 3.01699 3.04218 3.06326 3.08177 3.09285 3.10104 3.11634 3.12374 3.13342 3.14708 3.16360 3.18427 3.19641 3.21761 3.22789 3.24517 3.25929 3.26616 3.28839 3.30312 3.32831 3.34410 3.36366 3.37706 3.46101 3.47830 3.55055 3.57582 3.58798 3.62370 3.65989 3.66871 3.67318 3.70921 3.76787 3.76823 3.79339 3.79864 3.80602 3.81901 3.82691 3.83934 3.84549 3.84819 3.84946 3.85029 3.86142 3.86787 3.90223 3.95852 4.04881 4.08867 4.15342 4.18839 4.23322 4.27295 4.28429 4.31681 4.32188 4.36340 4.51844 4.55673 4.57423 4.60550 5.06365 5.09612 5.13256 5.22218 5.29808 5.40600 5.65882 5.73130 5.89446 23.63174 23.70462 23.81152 23.81565 23.83605 23.86300 23.87457 23.88628 23.93261 23.95125 23.96721 23.97520 23.98729 23.99696 23.99979 24.01283 24.14709 24.23990 24.26738 49.93458 50.01335 50.02497 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 O O O 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 H 0.128154 -0.323298 -0.420127 0.619895 -0.226077 0.381121 -0.519639 -0.550512 -0.496931 -0.835494 0.569750 -0.388269 -0.571960 -0.809111 -0.411967 0.417507 0.822567 -0.270314 -0.530602 -0.297303 -0.143299 -0.687611 0.191970 0.188256 0.162337 0.157303 0.163365 0.152407 0.159366 0.161718 0.148798 0.235240 0.160369 0.151679 0.158377 0.168249 0.169140 0.168637 0.250352 0.228202 0.173016 0.186947 0.193665 0.159809 0.170189 0.166594 0.165482 0.152052 -0.00000 2.3451 -3.4275 -5.2555 6.6983 -129.0069 -129.4326 -141.4130 15.1763 7.2522 -0.8773 4.2773 3.8515 -8.1288 15.1763 7.2522 -0.8773 1.8012 -14.8428 -12.2851 28.6985 -43.9857 -84.6222 1.1816 -7.8990 -17.0292 21.4516 -10458.0777 -2335.1795 -1064.0561 10.3715 265.7478 93.0770 -13.4953 5.9355 6.5243 -2195.3827 -2035.5265 -590.0879 -68.7816 53.6225 60.8937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Allethrin_RR CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6454263 RMSD=3.272e-09 Dipole=0.8028785,2.0012946,1.5149356 Quadrupole=4.8665347,-0.1716985,-4.6948362,-12.2217383,-1.3600071,-3.1826536 PG=C01 [X(C19H26O3)] 0 -0.1416639137 0.7383821267 -0.2079855351 0 1.0963450474 0.4183762708 -2.0682175518 0 -3.5526043638 -2.3447463201 -0.8573094969 0 3.3618442587 1.804990704 -0.3379888033 0 3.5443465901 0.3200869891 -0.3322073387 0 2.1684269534 0.9026039113 0.0315423679 0 3.9169060677 2.625551112 0.8111437234 0 3.3724151922 2.541460442 -1.6627331489 0 4.3401184399 -0.4100357385 0.694913099 0 1.0372263798 0.6666415688 -0.8742025172 0 4.1268404718 -1.6825730499 1.0599424213 0 -1.3511507171 0.4821012639 -0.9772694841 0 4.9976619285 -2.3693320248 2.0781002614 0 3.0132543222 -2.5267838766 0.4991414939 0 -1.5775188891 -0.998729277 -1.2655211206 0 -2.5226206825 0.910346001 -0.130078373 0 -3.4447459794 -0.0812754024 0.0093781457 0 -2.9580028474 -1.2823865777 -0.7067549347 0 -2.5564424817 2.2965769056 0.4052588885 0 -4.7104881931 0.0279725893 0.7268476871 0 -5.6033931779 -0.9520138568 0.9388863189 0 -6.8824279026 -0.7653523636 1.6921205075 0 3.5391867015 -0.1283873612 -1.322509064 0 1.9040575118 0.8998080248 1.0809583919 0 3.3674387691 3.5673885542 0.9007494277 0 3.85036517 2.1011227539 1.7662410316 0 4.9691464867 2.8658370022 0.6271277514 0 3.0040381473 1.9258744124 -2.4828105268 0 2.7584498394 3.4458926292 -1.606612483 0 4.3971397255 2.8460599829 -1.8984160258 0 5.1605149682 0.1343415263 1.1566223053 0 -1.3031257208 1.0817013463 -1.8890994674 0 5.466656085 -3.2614862114 1.6464628131 0 5.7861183418 -1.7129150357 2.453368207 0 4.3982586317 -2.7137560967 2.929106262 0 2.3854529453 -2.9119883914 1.3111087373 0 2.3738999126 -1.985051225 -0.1989574343 0 3.423185168 -3.4025665346 -0.0178043106 0 -0.8454108514 -1.6176772286 -0.7400841971 0 -1.5353627207 -1.2515784198 -2.325625512 0 -3.4998658663 2.5437076002 0.889810841 0 -2.3741754019 3.0111021567 -0.4047507007 0 -1.7465407017 2.4343582966 1.1297536493 0 -4.9331265434 1.0123686017 1.1319509194 0 -5.4101366844 -1.9477472295 0.5555578149 0 -7.7431936839 -1.0193557263 1.0625309414 0 -6.9242125879 -1.4382522048 2.5565666886 0 -7.0032116398 0.2616341528 2.0463374404 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1417,.7384,-.208;1.0963,.4184,-2.0682;-3.5526,-2.3447,-.8573;3.3618,1.805,-.338;3.5443,.3201,-.3322;2.1684,.9026,.0315;3.9169,2.6256,.8111;3.3724,2.5415,-1.6627;4.3401,-.41,.6949;1.0372,.6666,-.8742;4.1268,-1.6826,1.0599;-1.3512,.4821,-.9773;4.9977,-2.3693,2.0781;3.0133,-2.5268,.4991;-1.5775,-.9987,-1.2655;-2.5226,.9103,-.1301;-3.4447,-.0813,.0094;-2.958,-1.2824,-.7068;-2.5564,2.2966,.4053;-4.7105,.028,.7268;-5.6034,-.952,.9389;-6.8824,-.7654,1.6921;3.5392,-.1284,-1.3225;1.9041,.8998,1.081;3.3674,3.5674,.9007;3.8504,2.1011,1.7662;4.9691,2.8658,.6271;3.004,1.9259,-2.4828;2.7584,3.4459,-1.6066;4.3971,2.8461,-1.8984;5.1605,.1343,1.1566;-1.3031,1.0817,-1.8891;5.4667,-3.2615,1.6465;5.7861,-1.7129,2.4534;4.3983,-2.7138,2.9291;2.3855,-2.912,1.3111;2.3739,-1.9851,-.199;3.4232,-3.4026,-.0178;-.8454,-1.6177,-.7401;-1.5354,-1.2516,-2.3256;-3.4999,2.5437,.8898;-2.3742,3.0111,-.4048;-1.7465,2.4344,1.1298;-4.9331,1.0124,1.132;-5.4101,-1.9477,.5556;-7.7432,-1.0194,1.0625;-6.9242,-1.4383,2.5566;-7.0032,.2616,2.0463; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Allethrin_RR CONF43 water 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 640 A 640 1000 662 82 82 1770.4707134901 48 48 48 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 -0.0474388654 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.257329 0.000000 4.643470 5.542010 0.000000 3.664577 3.169996 8.080817 0.000000 3.711748 3.002683 7.598933 1.496088 0.000000 2.328275 2.406829 6.638188 1.541136 1.537789 0.000000 4.590427 4.595422 9.125852 1.517207 2.600234 2.575559 0.000000 4.209054 3.138853 8.513496 1.515733 2.595064 2.646886 2.534484 0.000000 4.713859 4.340878 8.273305 2.632537 1.490405 2.622847 3.067149 3.899522 0.000000 1.356014 1.220984 5.489562 2.643334 2.588341 1.468219 3.869144 3.096746 3.811883 0.000000 5.068411 4.835626 7.942808 3.834388 2.507594 3.402371 4.320406 5.081789 1.340927 4.336524 0.000000 1.456137 2.680385 3.584949 4.936703 4.940470 3.685370 5.961981 5.198355 5.998554 2.397712 6.232530 0.000000 6.426254 6.339049 9.040149 5.092971 3.892902 4.785241 5.265175 6.383662 2.486848 5.798127 1.505528 7.600880 0.000000 4.595089 4.351993 6.706981 4.425672 3.012951 3.562735 5.240276 5.521757 2.505897 3.998591 1.505744 5.502837 2.540822 0.000000 2.489501 3.130824 2.424739 5.754865 5.370648 4.396539 6.901931 6.098571 6.261653 3.124657 6.197995 1.525513 7.502757 5.150163 0.000000 2.388430 4.134650 3.490753 5.955715 6.098963 4.693837 6.730181 6.305633 7.037131 3.644945 7.235656 1.507802 8.496293 6.546426 2.413921 0.000000 3.410196 5.018721 2.426125 7.071657 7.008936 5.698791 7.884393 7.493223 7.821902 4.629057 7.810042 2.382018 8.988274 6.922871 2.440005 1.361277 0.000000 3.502005 4.602598 1.226713 7.043320 6.707366 5.621348 8.052352 7.457204 7.482529 4.448439 7.312754 2.401785 8.498792 6.217606 1.516053 2.308720 1.480687 0.000000 2.938570 4.794641 4.912056 5.984997 6.455230 4.940366 6.494398 6.283941 7.414324 4.148273 7.805672 2.580007 9.035131 7.368524 3.822151 1.486394 2.569044 3.769192 0.000000 4.717282 6.456324 3.078968 8.333920 8.327618 6.969068 9.010352 8.795513 9.061256 6.000624 9.007513 3.794127 10.090646 8.138478 3.852161 2.509914 1.459041 2.616001 3.144821 0.000000 5.831230 7.470417 3.061333 9.466096 9.322825 8.041397 10.171105 9.976869 9.961259 7.071433 9.758372 4.879539 10.755881 8.770399 4.590126 3.755293 2.506378 3.132949 4.485756 1.342614 0.000000 7.163066 8.899560 4.481273 10.755144 10.676784 9.351875 11.353412 11.285028 11.272365 8.447339 11.065484 6.267121 11.994093 10.121777 6.078171 5.013611 3.888090 4.628503 5.453950 2.505681 1.496039 0.000000 3.942349 2.611993 7.444606 2.176851 1.087131 2.185264 3.504187 2.696600 2.188792 2.663241 2.904635 4.940373 4.325867 3.057339 5.190512 6.264692 7.109955 6.627544 6.783976 8.501850 9.454049 10.867556 0.000000 2.423306 3.286561 6.637708 2.226636 2.241353 1.082207 2.665061 3.518372 2.792689 2.151376 3.407330 3.873908 4.609984 3.648337 4.607796 4.589357 5.542608 5.621167 4.722668 6.681146 7.733773 8.963738 3.083422 0.000000 4.641807 4.887628 9.269903 2.154194 3.477995 3.048644 1.094076 2.761158 4.099802 4.122460 5.306989 5.942309 6.268049 6.117653 7.070698 6.543339 7.779020 8.131150 6.078885 8.821032 10.045013 11.156105 4.316380 3.047941 0.000000 4.657352 5.011919 9.025116 2.180397 2.769336 2.697136 1.091633 3.490014 2.773719 4.116240 3.858970 6.099496 4.625853 4.870710 6.947128 6.754919 7.814607 7.994856 6.552683 8.869414 9.968937 11.109231 3.822031 2.387652 1.769810 0.000000 5.598559 5.315406 10.098216 2.154127 3.071029 3.471748 1.094901 2.810380 3.336407 4.748731 4.645949 6.942798 5.432599 5.737792 7.834272 7.779710 8.936480 9.045811 7.550349 10.087554 11.245078 12.441043 3.848538 3.669605 1.769890 1.770322 0.000000 4.059607 2.466522 7.991872 2.177820 2.737806 2.840299 3.488984 1.089575 4.164074 2.835778 5.180027 4.828955 6.574591 5.358945 5.570078 6.091847 7.199060 6.999517 6.276728 8.568422 9.699388 11.064130 2.419230 3.868232 3.778241 4.336060 3.796959 0.000000 4.206831 3.484469 8.597811 2.160104 3.465891 3.082206 2.803663 1.094578 4.760975 3.350115 5.940048 5.105776 7.239338 6.338138 6.218652 6.041428 7.316555 7.472898 5.797985 8.538867 9.784762 11.025550 3.669570 3.799417 2.583117 3.791679 3.195816 1.771579 0.000000 5.282102 4.100942 9.551272 2.142567 3.092055 3.531136 2.760609 1.094709 4.163024 4.133751 5.416038 6.283284 6.585865 6.044077 7.132987 7.399803 8.585112 8.518348 7.345826 9.888504 11.067353 12.375900 3.148823 4.345115 3.068538 3.779366 2.589586 1.768895 1.769252 0.000000 5.508187 5.195935 9.280099 2.874047 2.205247 3.287647 2.805716 4.115858 1.087461 4.626997 2.092608 6.861211 2.672831 3.482039 7.249257 7.828688 8.684076 8.449238 8.049301 9.880927 10.820781 12.088370 2.973857 3.346069 3.881547 2.440565 2.788916 4.594067 4.936776 4.155649 0.000000 2.071957 2.495905 4.226735 4.969008 5.148005 3.971476 6.076472 4.903348 6.383463 2.584480 6.769239 1.092365 8.206597 6.111955 2.189140 2.147251 3.089218 3.118568 2.882847 4.423081 5.534058 6.882249 5.023279 4.374969 5.981310 6.399938 6.989702 4.429084 4.708035 5.967083 7.207813 0.000000 7.133805 6.814679 9.405123 5.834164 4.520849 5.552110 6.144647 7.000772 3.210187 6.434578 2.152226 8.208587 1.096451 2.806299 7.951108 9.186339 9.602441 8.968241 9.838840 10.735013 11.330504 12.598914 4.727181 5.507111 7.183059 5.602171 6.231424 7.072771 7.931318 7.142279 3.444606 8.785979 0.000000 6.944801 6.854277 9.928320 5.103375 4.113158 5.078767 5.001314 6.392806 2.623085 6.267934 2.166970 8.217541 1.092416 3.488576 8.280299 9.087950 9.687321 9.307598 9.479931 10.779161 11.514929 12.726721 4.670833 4.876497 6.011842 4.331994 4.996756 6.733990 7.229351 6.453800 2.342069 8.770649 1.775169 0.000000 6.509186 6.759152 8.814155 5.671608 4.535365 5.142576 5.764171 7.053697 3.209693 6.098261 2.151925 7.650424 1.096414 2.803199 7.499742 8.389952 8.773112 8.329639 8.935385 9.764030 10.348804 11.514352 5.049591 4.763878 6.680539 4.983523 6.062745 7.263530 7.823234 7.363187 3.440115 8.374150 1.756888 1.775997 0.000000 4.692459 4.916602 6.346993 5.091439 3.806551 4.029331 5.767119 6.289510 3.234220 4.404531 2.146387 5.542448 2.776038 1.096270 5.099483 6.385644 6.610496 5.939688 7.236853 7.703059 8.234180 9.520863 4.001934 3.848961 6.566203 5.242556 6.366048 6.179109 7.005346 6.892246 4.123707 6.308447 3.119042 3.782467 2.590096 0.000000 3.707456 3.301930 5.973798 3.919156 2.588699 2.904118 4.965765 4.860965 2.673143 3.045345 2.179248 4.535263 3.495253 1.090683 4.210000 5.688935 6.125717 5.401924 6.557873 7.422798 8.123981 9.525935 2.463222 3.190823 5.746831 4.768519 5.563168 4.572570 5.623568 5.506477 3.754284 5.077605 3.820995 4.330372 3.796554 1.771905 0.000000 5.467337 4.921177 7.105307 5.217752 3.737871 4.484568 6.104844 6.167643 3.209980 4.794233 2.148266 6.229406 2.817688 1.096481 5.687027 7.346185 7.628905 6.759392 8.271346 8.858880 9.402105 10.774247 3.526466 4.693129 7.030443 5.801370 6.488360 5.885934 7.061698 6.597774 4.111850 6.778526 2.639216 3.813800 3.179546 1.756008 1.772898 0.000000 2.515831 3.111249 2.805578 5.438505 4.815731 4.003804 6.564370 5.994978 5.514284 2.963178 5.288439 2.172809 6.530593 4.153487 1.093235 3.094518 3.111072 2.139293 4.422762 4.449593 5.089248 6.564119 4.667108 4.148916 6.879342 6.493185 7.468617 5.514718 6.275223 6.982193 6.537447 2.969240 6.945495 7.361005 6.493105 4.039940 3.285079 4.682780 0.000000 3.222846 3.127442 2.724010 6.105403 5.678670 4.890276 7.389093 6.238017 6.659814 3.521990 6.611231 2.204006 7.957549 5.504123 1.090656 3.235587 3.235366 2.155364 4.592357 4.586531 5.224524 6.705953 5.293284 5.297442 7.594037 7.549175 8.245029 5.543201 6.404689 7.222723 7.673435 2.385096 8.297318 8.755324 8.059655 5.599606 4.510325 5.877073 1.767485 0.000000 3.967603 5.864480 5.191550 7.009726 7.487239 5.963169 7.417641 7.331012 8.380211 5.217310 8.721069 3.514710 9.887263 8.263367 4.570529 2.159410 2.769248 4.181104 1.088996 2.796620 4.080111 4.799511 7.847465 5.651666 6.943192 7.415518 8.479206 7.352351 6.797984 8.380234 8.993244 3.832163 10.708469 10.334072 9.704639 8.036112 7.496412 9.171182 5.198059 5.348130 0.000000 3.191877 4.640459 5.502601 5.861833 6.501979 5.027062 6.419093 5.901389 7.615457 4.165878 8.151020 2.787508 9.458203 7.778792 4.177839 2.123831 3.298549 4.343513 1.095392 3.954483 5.285782 6.243622 6.757701 4.996816 5.914382 6.654786 7.416890 5.866961 5.289363 6.936064 8.214937 2.659516 10.248487 9.852694 9.473883 7.789816 6.895514 8.654147 4.886222 4.750138 1.778068 0.000000 2.691006 4.730032 5.481800 5.352193 5.882258 4.345033 5.675623 5.832080 6.732539 3.858759 7.172908 2.899515 8.334211 6.904075 4.189511 2.124168 3.235360 4.319097 1.095362 3.839012 5.136074 6.077149 6.365546 3.960315 5.242994 5.642829 6.748278 5.989756 5.367107 6.861787 7.279987 3.337630 9.205425 8.700160 8.215796 6.759414 6.186654 7.881158 4.552727 5.056715 1.773042 1.755352 0.000000 4.982832 6.851893 4.139229 8.461413 8.630792 7.187142 9.001575 8.895527 9.391875 6.307875 9.452560 4.190530 10.533359 8.721870 4.588299 2.722805 2.161366 3.542295 2.797481 1.087526 2.084545 2.697009 8.894144 6.838301 8.687978 8.873412 10.086883 8.769240 8.519514 9.979951 10.131789 4.723183 11.255489 11.138919 10.207278 8.306280 8.009275 9.520585 5.208750 5.350242 2.111366 3.592300 3.489468 0.000000 5.962809 7.403853 2.367325 9.582751 9.279761 8.113798 10.391059 10.109749 9.871750 7.102657 9.553986 4.972835 10.527020 8.443458 4.348094 4.120260 2.764921 2.837093 5.116683 2.102931 1.084331 2.203968 9.323497 7.866515 10.372160 10.179194 11.441383 9.748588 10.024577 11.188621 10.790507 5.658750 11.010023 11.358387 10.120530 7.891251 7.820608 8.970664 4.756507 4.878498 4.892241 5.893169 5.740600 3.053204 0.000000 7.904879 9.487155 4.796195 11.543841 11.451985 10.148748 12.219103 11.985960 12.104249 9.148186 11.888548 6.875563 12.852362 10.876163 6.590584 5.692139 4.523912 5.108582 6.191107 3.225970 2.144427 1.096275 11.566086 9.836310 12.021254 12.026770 13.299921 11.693880 11.719526 13.080380 12.955523 7.389252 13.411497 13.618287 12.400402 10.306956 10.241069 11.468864 7.154496 7.076065 5.543562 6.871962 6.920441 3.468314 2.561657 0.000000 7.640907 9.442724 4.883034 11.166917 11.001250 9.722728 11.708580 11.817832 11.463339 8.921057 11.154611 6.872756 11.967745 10.206427 6.587008 5.666391 4.520646 5.138519 6.136325 3.224634 2.144267 1.096270 11.235911 9.251070 11.563575 11.368523 12.794527 11.631115 11.616406 12.898652 12.266765 7.596758 12.557313 12.713717 11.400178 9.507520 9.713228 10.842258 6.917509 7.273950 5.510012 7.019188 6.621268 3.464029 2.560478 1.754522 0.000000 7.238100 9.086085 5.208750 10.747155 10.812580 9.412183 11.241120 11.252042 11.443279 8.564008 11.341560 6.413782 12.285925 10.511835 6.480360 5.023277 4.114543 5.131007 5.158283 2.655604 2.158444 1.093051 11.074448 8.982130 10.944897 11.011916 12.334236 11.109812 10.898329 12.337275 12.196887 6.975038 12.964177 12.947258 11.816334 9.937780 9.900463 11.242633 7.015302 7.162489 4.338069 5.915690 5.761375 2.384315 3.105105 1.776621 1.776566 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1276,-.7544,-.0263;1.1066,-.9627,1.8522;-3.7372,1.7119,1.5389;3.4429,-1.5596,-.2055;3.5215,-.1424,.2675;2.1853,-.6718,-.2796;4.0404,-1.9274,-1.5508;3.5201,-2.6795,.813;4.2525,.9322,-.462;1.051,-.8183,.6411;3.947,2.2364,-.4019;-1.343,-.8434,.7707;4.756,3.2724,-1.136;2.7839,2.7764,.3874;-1.6686,.4471,1.5162;-2.4916,-1.0577,-.1823;-3.4821,-.1406,-.0068;-3.0719,.7982,1.0623;-2.435,-2.1978,-1.1344;-4.7454,-.1017,-.7357;-5.7067,.8298,-.6323;-6.9783,.806,-1.4201;3.4966,-.0369,1.3492;1.9093,-.3509,-1.2756;3.5568,-2.8266,-1.944;3.9264,-1.1303,-2.2878;5.1088,-2.1401,-1.4416;3.1193,-2.3868,1.7829;2.97,-3.5586,.4627;4.5662,-2.9715,.9501;5.1034,.6232,-1.0646;-1.2428,-1.6989,1.4425;5.1667,4.0093,-.4356;5.5838,2.8277,-1.693;4.1242,3.829,-1.8383;2.1214,3.357,-.2652;2.1919,1.9962,.8674;3.1378,3.4663,1.1626;-.9875,1.2513,1.2255;-1.6318,.3488,2.6018;-3.3645,-2.3415,-1.6834;-2.1941,-3.1198,-.5945;-1.626,-2.0391,-1.8556;-4.9036,-.9171,-1.4377;-5.5788,1.6608,.0524;-7.8473,.784,-.7522;-7.0769,1.716,-2.0234;-7.0314,-.0589,-2.0864; 0.4607988 0.1200275 0.1080417 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= 640 RedAO= T EigKep= 1.12D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.88D-07 NBFU= 638 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= 653 653 653 653 653 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.645426306599 -965.645426306666 -0.000000000066 -965.645426307 2 9.613335136614e+02 -5.788547304488e+03 2.091129397227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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 3.9650 312.70 0.0040 0.000 80 83 0.64704 80 85 -0.12293 81 83 -0.16926 82 83 -0.16957 -965.499715806 2 Singlet-A 4.1839 296.34 0.0740 0.000 80 83 0.11125 81 83 -0.20410 82 83 0.66091 3 Singlet-A 4.2194 293.84 0.1722 0.000 80 83 0.20492 81 83 0.63386 82 83 0.17858 4 Singlet-A 5.1502 240.74 0.2980 0.000 81 85 0.10385 82 84 0.66250 82 85 0.18263 5 Singlet-A 5.2976 234.04 0.0184 0.000 81 84 0.66499 81 85 0.18419 6 Singlet-A 5.3840 230.28 0.1426 0.000 78 83 -0.19435 79 83 0.62515 81 85 0.20634 7 Singlet-A 5.4635 226.93 0.0092 0.000 80 83 0.12049 80 84 -0.24716 80 85 0.44083 81 85 -0.20266 82 84 0.11804 82 85 -0.39394 8 Singlet-A 5.4857 226.02 0.5572 0.000 79 83 -0.21491 81 83 0.11772 81 84 -0.15173 81 85 0.54798 82 85 -0.31107 9 Singlet-A 5.5647 222.81 0.0130 0.000 80 84 -0.23226 80 85 0.38698 81 85 0.19924 82 84 -0.17055 82 85 0.45137 10 Singlet-A 5.6175 220.71 0.0002 0.000 77 83 0.14238 78 83 0.64976 79 83 0.21483 PT19069.300S 2025-01-27T16:17:06.000 -19.17516 -19.12217 -19.12006 -10.31180 -10.27014 -10.24351 -10.20930 -10.19786 -10.19178 -10.18593 -10.18342 -10.17743 -10.17663 -10.17631 -10.17331 -10.16849 -10.15979 -10.15920 -10.15642 -10.15556 -10.15523 -10.15438 -1.11438 -1.05207 -1.02846 -0.88469 -0.87264 -0.80668 -0.80228 -0.76271 -0.74797 -0.73241 -0.70844 -0.68956 -0.68690 -0.67928 -0.67189 -0.63195 -0.58542 -0.57413 -0.55576 -0.55238 -0.52625 -0.52473 -0.50372 -0.49541 -0.48730 -0.47031 -0.46134 -0.46085 -0.45176 -0.44627 -0.43599 -0.42846 -0.42666 -0.42186 -0.41804 -0.40958 -0.40839 -0.40320 -0.39817 -0.39705 -0.39466 -0.38443 -0.37926 -0.37751 -0.37551 -0.36743 -0.36613 -0.36202 -0.35771 -0.35095 -0.34648 -0.33245 -0.32132 -0.31620 -0.30301 -0.29280 -0.28199 -0.26344 -0.23509 -0.23364 -0.06478 -0.02111 -0.01683 0.00504 0.01376 0.01428 0.01794 0.02207 0.02652 0.03135 0.03690 0.04157 0.04407 0.04598 0.04882 0.05231 0.05624 0.05742 0.06143 0.06207 0.06590 0.06924 0.07224 0.07350 0.07638 0.08019 0.08249 0.08903 0.09078 0.09214 0.09411 0.09905 0.10169 0.10531 0.10686 0.11087 0.11163 0.11581 0.12280 0.12414 0.12953 0.13202 0.13579 0.13686 0.13990 0.14191 0.14646 0.14911 0.15086 0.15341 0.15874 0.16259 0.16415 0.16796 0.16951 0.17264 0.17384 0.17928 0.18177 0.18609 0.18940 0.19225 0.19294 0.19771 0.19906 0.20116 0.20401 0.20619 0.20710 0.21125 0.21353 0.21521 0.21673 0.22055 0.22324 0.22507 0.22825 0.23085 0.23191 0.23538 0.23666 0.23855 0.24137 0.24394 0.24707 0.25167 0.25345 0.25568 0.25750 0.26181 0.26448 0.26936 0.27025 0.27080 0.27247 0.27488 0.27886 0.28297 0.28486 0.28893 0.28942 0.29613 0.29801 0.30216 0.30530 0.30783 0.30867 0.31200 0.31551 0.31786 0.32157 0.32599 0.32999 0.33137 0.33452 0.34517 0.34665 0.35117 0.36515 0.36677 0.37006 0.37579 0.38017 0.38395 0.38899 0.39214 0.39560 0.39924 0.40855 0.41110 0.41852 0.42182 0.42812 0.43220 0.43724 0.44765 0.45283 0.45903 0.46149 0.46736 0.46936 0.47329 0.48430 0.48508 0.49174 0.50259 0.51656 0.51764 0.52784 0.52853 0.54117 0.54690 0.54802 0.55143 0.55912 0.56779 0.57132 0.57887 0.58285 0.58481 0.58802 0.59665 0.59743 0.60085 0.60889 0.61883 0.62051 0.62161 0.62400 0.62820 0.63437 0.63904 0.64483 0.64927 0.65079 0.65423 0.65657 0.66262 0.66494 0.66897 0.67180 0.67595 0.67765 0.68168 0.68658 0.69311 0.69839 0.70346 0.70615 0.71055 0.71507 0.71747 0.71848 0.72443 0.72566 0.73606 0.73775 0.74316 0.74481 0.75099 0.75428 0.75775 0.76274 0.76728 0.77173 0.77790 0.78594 0.79671 0.80118 0.81063 0.81402 0.81961 0.82256 0.83118 0.85627 0.86412 0.87157 0.87979 0.88286 0.89903 0.90477 0.91586 0.91856 0.93575 0.93737 0.94051 0.95412 0.96144 0.97114 0.97817 0.98661 0.99515 1.00540 1.00880 1.02908 1.04083 1.04742 1.05086 1.07633 1.08674 1.09191 1.09964 1.11003 1.11446 1.12907 1.13162 1.13960 1.15136 1.16934 1.17830 1.19234 1.20539 1.21325 1.22435 1.23064 1.25124 1.26600 1.27015 1.28805 1.30780 1.32221 1.32883 1.33643 1.34237 1.35337 1.36068 1.37733 1.38486 1.39497 1.40946 1.41716 1.41853 1.43082 1.43984 1.44673 1.44791 1.45442 1.46458 1.47172 1.47357 1.47831 1.48293 1.49010 1.49159 1.49312 1.50806 1.50896 1.51590 1.51939 1.53288 1.53552 1.54871 1.55214 1.56733 1.57022 1.57532 1.57649 1.57977 1.58367 1.58736 1.60028 1.60425 1.61682 1.62595 1.62853 1.63921 1.64374 1.64819 1.65581 1.66102 1.66901 1.67717 1.68752 1.68912 1.69439 1.70115 1.70894 1.71521 1.72560 1.72661 1.73032 1.73968 1.74266 1.74780 1.75598 1.76534 1.77488 1.77999 1.78651 1.78976 1.79776 1.80431 1.80964 1.81166 1.82407 1.83552 1.84261 1.85185 1.85764 1.87314 1.88366 1.89366 1.89559 1.90939 1.92412 1.93371 1.95137 1.95705 1.96204 1.97175 1.97786 1.98693 2.01592 2.01996 2.02835 2.03747 2.05022 2.05871 2.06577 2.06905 2.07462 2.08684 2.09689 2.09907 2.11470 2.11584 2.13384 2.14013 2.15421 2.16805 2.17202 2.17888 2.18510 2.18928 2.19390 2.20554 2.22487 2.24192 2.24876 2.26671 2.27338 2.29537 2.30755 2.32613 2.33571 2.35859 2.36553 2.37251 2.38004 2.40159 2.40655 2.41202 2.42508 2.44179 2.44935 2.45801 2.46623 2.47029 2.48296 2.48976 2.50217 2.51087 2.51895 2.52398 2.52658 2.52864 2.53173 2.53602 2.54307 2.55356 2.55439 2.56373 2.57067 2.57659 2.58532 2.58653 2.58860 2.60173 2.60588 2.61186 2.61842 2.63229 2.64345 2.65098 2.65673 2.66262 2.66666 2.68480 2.70508 2.70889 2.71847 2.72206 2.73480 2.75293 2.76307 2.76713 2.76846 2.78733 2.79540 2.80049 2.81221 2.82576 2.83331 2.85302 2.86033 2.87239 2.87756 2.89171 2.89835 2.91284 2.92047 2.92089 2.93802 2.94729 2.96165 2.96988 2.98264 2.98887 2.99020 2.99732 3.00724 3.01699 3.04218 3.06326 3.08177 3.09285 3.10104 3.11634 3.12374 3.13342 3.14708 3.16360 3.18427 3.19641 3.21761 3.22789 3.24517 3.25929 3.26616 3.28839 3.30312 3.32831 3.34410 3.36366 3.37706 3.46101 3.47830 3.55055 3.57582 3.58798 3.62370 3.65989 3.66871 3.67318 3.70921 3.76787 3.76823 3.79339 3.79864 3.80602 3.81901 3.82691 3.83934 3.84549 3.84819 3.84946 3.85029 3.86142 3.86787 3.90223 3.95852 4.04881 4.08867 4.15342 4.18839 4.23322 4.27295 4.28429 4.31681 4.32188 4.36340 4.51844 4.55673 4.57423 4.60550 5.06365 5.09612 5.13256 5.22218 5.29808 5.40600 5.65882 5.73130 5.89446 23.63173 23.70462 23.81152 23.81565 23.83605 23.86300 23.87457 23.88628 23.93261 23.95125 23.96721 23.97520 23.98729 23.99696 23.99979 24.01283 24.14709 24.23990 24.26738 49.93458 50.01335 50.02497 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 O O O 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 H 0.128154 -0.323298 -0.420127 0.619895 -0.226076 0.381121 -0.519639 -0.550512 -0.496931 -0.835494 0.569750 -0.388269 -0.571960 -0.809111 -0.411967 0.417506 0.822567 -0.270314 -0.530602 -0.297303 -0.143299 -0.687611 0.191970 0.188256 0.162337 0.157303 0.163365 0.152407 0.159366 0.161718 0.148798 0.235240 0.160369 0.151679 0.158377 0.168249 0.169140 0.168637 0.250352 0.228202 0.173016 0.186947 0.193665 0.159809 0.170189 0.166594 0.165482 0.152052 -0.00000 2.3451 -3.4275 -5.2555 6.6983 -129.0069 -129.4326 -141.4130 15.1763 7.2522 -0.8773 4.2773 3.8515 -8.1288 15.1763 7.2522 -0.8773 1.8011 -14.8428 -12.2851 28.6985 -43.9856 -84.6222 1.1816 -7.8990 -17.0292 21.4516 -10458.0775 -2335.1795 -1064.0561 10.3714 265.7478 93.0769 -13.4953 5.9355 6.5243 -2195.3827 -2035.5265 -590.0879 -68.7816 53.6225 60.8937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2025-01-27T00:00:00.000 0 Electronic spectrum Allethrin_RR CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6454263 RMSD=1.716e-09 PG=C01 [X(C19H26O3)] 0 -0.1416639137 0.7383821267 -0.2079855351 0 1.0963450474 0.4183762708 -2.0682175518 0 -3.5526043638 -2.3447463201 -0.8573094969 0 3.3618442587 1.804990704 -0.3379888033 0 3.5443465901 0.3200869891 -0.3322073387 0 2.1684269534 0.9026039113 0.0315423679 0 3.9169060677 2.625551112 0.8111437234 0 3.3724151922 2.541460442 -1.6627331489 0 4.3401184399 -0.4100357385 0.694913099 0 1.0372263798 0.6666415688 -0.8742025172 0 4.1268404718 -1.6825730499 1.0599424213 0 -1.3511507171 0.4821012639 -0.9772694841 0 4.9976619285 -2.3693320248 2.0781002614 0 3.0132543222 -2.5267838766 0.4991414939 0 -1.5775188891 -0.998729277 -1.2655211206 0 -2.5226206825 0.910346001 -0.130078373 0 -3.4447459794 -0.0812754024 0.0093781457 0 -2.9580028474 -1.2823865777 -0.7067549347 0 -2.5564424817 2.2965769056 0.4052588885 0 -4.7104881931 0.0279725893 0.7268476871 0 -5.6033931779 -0.9520138568 0.9388863189 0 -6.8824279026 -0.7653523636 1.6921205075 0 3.5391867015 -0.1283873612 -1.322509064 0 1.9040575118 0.8998080248 1.0809583919 0 3.3674387691 3.5673885542 0.9007494277 0 3.85036517 2.1011227539 1.7662410316 0 4.9691464867 2.8658370022 0.6271277514 0 3.0040381473 1.9258744124 -2.4828105268 0 2.7584498394 3.4458926292 -1.606612483 0 4.3971397255 2.8460599829 -1.8984160258 0 5.1605149682 0.1343415263 1.1566223053 0 -1.3031257208 1.0817013463 -1.8890994674 0 5.466656085 -3.2614862114 1.6464628131 0 5.7861183418 -1.7129150357 2.453368207 0 4.3982586317 -2.7137560967 2.929106262 0 2.3854529453 -2.9119883914 1.3111087373 0 2.3738999126 -1.985051225 -0.1989574343 0 3.423185168 -3.4025665346 -0.0178043106 0 -0.8454108514 -1.6176772286 -0.7400841971 0 -1.5353627207 -1.2515784198 -2.325625512 0 -3.4998658663 2.5437076002 0.889810841 0 -2.3741754019 3.0111021567 -0.4047507007 0 -1.7465407017 2.4343582966 1.1297536493 0 -4.9331265434 1.0123686017 1.1319509194 0 -5.4101366844 -1.9477472295 0.5555578149 0 -7.7431936839 -1.0193557263 1.0625309414 0 -6.9242125879 -1.4382522048 2.5565666886 0 -7.0032116398 0.2616341528 2.0463374404 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1417,.7384,-.208;1.0963,.4184,-2.0682;-3.5526,-2.3447,-.8573;3.3618,1.805,-.338;3.5443,.3201,-.3322;2.1684,.9026,.0315;3.9169,2.6256,.8111;3.3724,2.5415,-1.6627;4.3401,-.41,.6949;1.0372,.6666,-.8742;4.1268,-1.6826,1.0599;-1.3512,.4821,-.9773;4.9977,-2.3693,2.0781;3.0133,-2.5268,.4991;-1.5775,-.9987,-1.2655;-2.5226,.9103,-.1301;-3.4447,-.0813,.0094;-2.958,-1.2824,-.7068;-2.5564,2.2966,.4053;-4.7105,.028,.7268;-5.6034,-.952,.9389;-6.8824,-.7654,1.6921;3.5392,-.1284,-1.3225;1.9041,.8998,1.081;3.3674,3.5674,.9007;3.8504,2.1011,1.7662;4.9691,2.8658,.6271;3.004,1.9259,-2.4828;2.7584,3.4459,-1.6066;4.3971,2.8461,-1.8984;5.1605,.1343,1.1566;-1.3031,1.0817,-1.8891;5.4667,-3.2615,1.6465;5.7861,-1.7129,2.4534;4.3983,-2.7138,2.9291;2.3855,-2.912,1.3111;2.3739,-1.9851,-.199;3.4232,-3.4026,-.0178;-.8454,-1.6177,-.7401;-1.5354,-1.2516,-2.3256;-3.4999,2.5437,.8898;-2.3742,3.0111,-.4048;-1.7465,2.4344,1.1298;-4.9331,1.0124,1.132;-5.4101,-1.9477,.5556;-7.7432,-1.0194,1.0625;-6.9242,-1.4383,2.5566;-7.0032,.2616,2.0463; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Allethrin_RR CONF43 water 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1224 A 1092 A 1092 1562 1224 82 82 1770.4707134901 48 48 48 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 -0.0474388654 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.257329 0.000000 4.643470 5.542010 0.000000 3.664577 3.169996 8.080817 0.000000 3.711748 3.002683 7.598933 1.496088 0.000000 2.328275 2.406829 6.638188 1.541136 1.537789 0.000000 4.590427 4.595422 9.125852 1.517207 2.600234 2.575559 0.000000 4.209054 3.138853 8.513496 1.515733 2.595064 2.646886 2.534484 0.000000 4.713859 4.340878 8.273305 2.632537 1.490405 2.622847 3.067149 3.899522 0.000000 1.356014 1.220984 5.489562 2.643334 2.588341 1.468219 3.869144 3.096746 3.811883 0.000000 5.068411 4.835626 7.942808 3.834388 2.507594 3.402371 4.320406 5.081789 1.340927 4.336524 0.000000 1.456137 2.680385 3.584949 4.936703 4.940470 3.685370 5.961981 5.198355 5.998554 2.397712 6.232530 0.000000 6.426254 6.339049 9.040149 5.092971 3.892902 4.785241 5.265175 6.383662 2.486848 5.798127 1.505528 7.600880 0.000000 4.595089 4.351993 6.706981 4.425672 3.012951 3.562735 5.240276 5.521757 2.505897 3.998591 1.505744 5.502837 2.540822 0.000000 2.489501 3.130824 2.424739 5.754865 5.370648 4.396539 6.901931 6.098571 6.261653 3.124657 6.197995 1.525513 7.502757 5.150163 0.000000 2.388430 4.134650 3.490753 5.955715 6.098963 4.693837 6.730181 6.305633 7.037131 3.644945 7.235656 1.507802 8.496293 6.546426 2.413921 0.000000 3.410196 5.018721 2.426125 7.071657 7.008936 5.698791 7.884393 7.493223 7.821902 4.629057 7.810042 2.382018 8.988274 6.922871 2.440005 1.361277 0.000000 3.502005 4.602598 1.226713 7.043320 6.707366 5.621348 8.052352 7.457204 7.482529 4.448439 7.312754 2.401785 8.498792 6.217606 1.516053 2.308720 1.480687 0.000000 2.938570 4.794641 4.912056 5.984997 6.455230 4.940366 6.494398 6.283941 7.414324 4.148273 7.805672 2.580007 9.035131 7.368524 3.822151 1.486394 2.569044 3.769192 0.000000 4.717282 6.456324 3.078968 8.333920 8.327618 6.969068 9.010352 8.795513 9.061256 6.000624 9.007513 3.794127 10.090646 8.138478 3.852161 2.509914 1.459041 2.616001 3.144821 0.000000 5.831230 7.470417 3.061333 9.466096 9.322825 8.041397 10.171105 9.976869 9.961259 7.071433 9.758372 4.879539 10.755881 8.770399 4.590126 3.755293 2.506378 3.132949 4.485756 1.342614 0.000000 7.163066 8.899560 4.481273 10.755144 10.676784 9.351875 11.353412 11.285028 11.272365 8.447339 11.065484 6.267121 11.994093 10.121777 6.078171 5.013611 3.888090 4.628503 5.453950 2.505681 1.496039 0.000000 3.942349 2.611993 7.444606 2.176851 1.087131 2.185264 3.504187 2.696600 2.188792 2.663241 2.904635 4.940373 4.325867 3.057339 5.190512 6.264692 7.109955 6.627544 6.783976 8.501850 9.454049 10.867556 0.000000 2.423306 3.286561 6.637708 2.226636 2.241353 1.082207 2.665061 3.518372 2.792689 2.151376 3.407330 3.873908 4.609984 3.648337 4.607796 4.589357 5.542608 5.621167 4.722668 6.681146 7.733773 8.963738 3.083422 0.000000 4.641807 4.887628 9.269903 2.154194 3.477995 3.048644 1.094076 2.761158 4.099802 4.122460 5.306989 5.942309 6.268049 6.117653 7.070698 6.543339 7.779020 8.131150 6.078885 8.821032 10.045013 11.156105 4.316380 3.047941 0.000000 4.657352 5.011919 9.025116 2.180397 2.769336 2.697136 1.091633 3.490014 2.773719 4.116240 3.858970 6.099496 4.625853 4.870710 6.947128 6.754919 7.814607 7.994856 6.552683 8.869414 9.968937 11.109231 3.822031 2.387652 1.769810 0.000000 5.598559 5.315406 10.098216 2.154127 3.071029 3.471748 1.094901 2.810380 3.336407 4.748731 4.645949 6.942798 5.432599 5.737792 7.834272 7.779710 8.936480 9.045811 7.550349 10.087554 11.245078 12.441043 3.848538 3.669605 1.769890 1.770322 0.000000 4.059607 2.466522 7.991872 2.177820 2.737806 2.840299 3.488984 1.089575 4.164074 2.835778 5.180027 4.828955 6.574591 5.358945 5.570078 6.091847 7.199060 6.999517 6.276728 8.568422 9.699388 11.064130 2.419230 3.868232 3.778241 4.336060 3.796959 0.000000 4.206831 3.484469 8.597811 2.160104 3.465891 3.082206 2.803663 1.094578 4.760975 3.350115 5.940048 5.105776 7.239338 6.338138 6.218652 6.041428 7.316555 7.472898 5.797985 8.538867 9.784762 11.025550 3.669570 3.799417 2.583117 3.791679 3.195816 1.771579 0.000000 5.282102 4.100942 9.551272 2.142567 3.092055 3.531136 2.760609 1.094709 4.163024 4.133751 5.416038 6.283284 6.585865 6.044077 7.132987 7.399803 8.585112 8.518348 7.345826 9.888504 11.067353 12.375900 3.148823 4.345115 3.068538 3.779366 2.589586 1.768895 1.769252 0.000000 5.508187 5.195935 9.280099 2.874047 2.205247 3.287647 2.805716 4.115858 1.087461 4.626997 2.092608 6.861211 2.672831 3.482039 7.249257 7.828688 8.684076 8.449238 8.049301 9.880927 10.820781 12.088370 2.973857 3.346069 3.881547 2.440565 2.788916 4.594067 4.936776 4.155649 0.000000 2.071957 2.495905 4.226735 4.969008 5.148005 3.971476 6.076472 4.903348 6.383463 2.584480 6.769239 1.092365 8.206597 6.111955 2.189140 2.147251 3.089218 3.118568 2.882847 4.423081 5.534058 6.882249 5.023279 4.374969 5.981310 6.399938 6.989702 4.429084 4.708035 5.967083 7.207813 0.000000 7.133805 6.814679 9.405123 5.834164 4.520849 5.552110 6.144647 7.000772 3.210187 6.434578 2.152226 8.208587 1.096451 2.806299 7.951108 9.186339 9.602441 8.968241 9.838840 10.735013 11.330504 12.598914 4.727181 5.507111 7.183059 5.602171 6.231424 7.072771 7.931318 7.142279 3.444606 8.785979 0.000000 6.944801 6.854277 9.928320 5.103375 4.113158 5.078767 5.001314 6.392806 2.623085 6.267934 2.166970 8.217541 1.092416 3.488576 8.280299 9.087950 9.687321 9.307598 9.479931 10.779161 11.514929 12.726721 4.670833 4.876497 6.011842 4.331994 4.996756 6.733990 7.229351 6.453800 2.342069 8.770649 1.775169 0.000000 6.509186 6.759152 8.814155 5.671608 4.535365 5.142576 5.764171 7.053697 3.209693 6.098261 2.151925 7.650424 1.096414 2.803199 7.499742 8.389952 8.773112 8.329639 8.935385 9.764030 10.348804 11.514352 5.049591 4.763878 6.680539 4.983523 6.062745 7.263530 7.823234 7.363187 3.440115 8.374150 1.756888 1.775997 0.000000 4.692459 4.916602 6.346993 5.091439 3.806551 4.029331 5.767119 6.289510 3.234220 4.404531 2.146387 5.542448 2.776038 1.096270 5.099483 6.385644 6.610496 5.939688 7.236853 7.703059 8.234180 9.520863 4.001934 3.848961 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6.879342 6.493185 7.468617 5.514718 6.275223 6.982193 6.537447 2.969240 6.945495 7.361005 6.493105 4.039940 3.285079 4.682780 0.000000 3.222846 3.127442 2.724010 6.105403 5.678670 4.890276 7.389093 6.238017 6.659814 3.521990 6.611231 2.204006 7.957549 5.504123 1.090656 3.235587 3.235366 2.155364 4.592357 4.586531 5.224524 6.705953 5.293284 5.297442 7.594037 7.549175 8.245029 5.543201 6.404689 7.222723 7.673435 2.385096 8.297318 8.755324 8.059655 5.599606 4.510325 5.877073 1.767485 0.000000 3.967603 5.864480 5.191550 7.009726 7.487239 5.963169 7.417641 7.331012 8.380211 5.217310 8.721069 3.514710 9.887263 8.263367 4.570529 2.159410 2.769248 4.181104 1.088996 2.796620 4.080111 4.799511 7.847465 5.651666 6.943192 7.415518 8.479206 7.352351 6.797984 8.380234 8.993244 3.832163 10.708469 10.334072 9.704639 8.036112 7.496412 9.171182 5.198059 5.348130 0.000000 3.191877 4.640459 5.502601 5.861833 6.501979 5.027062 6.419093 5.901389 7.615457 4.165878 8.151020 2.787508 9.458203 7.778792 4.177839 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6.872756 11.967745 10.206427 6.587008 5.666391 4.520646 5.138519 6.136325 3.224634 2.144267 1.096270 11.235911 9.251070 11.563575 11.368523 12.794527 11.631115 11.616406 12.898652 12.266765 7.596758 12.557313 12.713717 11.400178 9.507520 9.713228 10.842258 6.917509 7.273950 5.510012 7.019188 6.621268 3.464029 2.560478 1.754522 0.000000 7.238100 9.086085 5.208750 10.747155 10.812580 9.412183 11.241120 11.252042 11.443279 8.564008 11.341560 6.413782 12.285925 10.511835 6.480360 5.023277 4.114543 5.131007 5.158283 2.655604 2.158444 1.093051 11.074448 8.982130 10.944897 11.011916 12.334236 11.109812 10.898329 12.337275 12.196887 6.975038 12.964177 12.947258 11.816334 9.937780 9.900463 11.242633 7.015302 7.162489 4.338069 5.915690 5.761375 2.384315 3.105105 1.776621 1.776566 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1276,-.7544,-.0263;1.1066,-.9627,1.8522;-3.7372,1.7119,1.5389;3.4429,-1.5596,-.2055;3.5215,-.1424,.2675;2.1853,-.6718,-.2796;4.0404,-1.9274,-1.5508;3.5201,-2.6795,.813;4.2525,.9322,-.462;1.051,-.8183,.6411;3.947,2.2364,-.4019;-1.343,-.8434,.7707;4.756,3.2724,-1.136;2.7839,2.7764,.3874;-1.6686,.4471,1.5162;-2.4916,-1.0577,-.1823;-3.4821,-.1406,-.0068;-3.0719,.7982,1.0623;-2.435,-2.1978,-1.1344;-4.7454,-.1017,-.7357;-5.7067,.8298,-.6323;-6.9783,.806,-1.4201;3.4966,-.0369,1.3492;1.9093,-.3509,-1.2756;3.5568,-2.8266,-1.944;3.9264,-1.1303,-2.2878;5.1088,-2.1401,-1.4416;3.1193,-2.3868,1.7829;2.97,-3.5586,.4627;4.5662,-2.9715,.9501;5.1034,.6232,-1.0646;-1.2428,-1.6989,1.4425;5.1667,4.0093,-.4356;5.5838,2.8277,-1.693;4.1242,3.829,-1.8383;2.1214,3.357,-.2652;2.1919,1.9962,.8674;3.1378,3.4663,1.1626;-.9875,1.2513,1.2255;-1.6318,.3488,2.6018;-3.3645,-2.3415,-1.6834;-2.1941,-3.1198,-.5945;-1.626,-2.0391,-1.8556;-4.9036,-.9171,-1.4377;-5.5788,1.6608,.0524;-7.8473,.784,-.7522;-7.0769,1.716,-2.0234;-7.0314,-.0589,-2.0864; 0.4607988 0.1200275 0.1080417 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= 1092 RedAO= T EigKep= 1.18D-06 NBF= 1092 NBsUse= 1089 1.00D-06 EigRej= 7.00D-07 NBFU= 1089 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= 1197 1197 1197 1197 1197 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.652258456730 -965.708150170406 -0.055891713676 -965.708204148618 -0.000053978212 -965.708359314576 -0.000155165958 -965.708378174094 -0.000018859518 -965.708381557254 -0.000003383160 -965.708381663362 -0.000000106108 -965.708381692389 -0.000000029027 -965.708381692996 -0.000000000608 -965.708381693254 -0.000000000257 -965.708381693258 -0.000000000004 -965.708381693112 0.000000000146 -965.708381693 12 9.610831209081e+02 -5.788601253658e+03 2.091370783764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321603134 LenY= 11320103734 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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1.51908 1.52329 1.52548 1.52864 1.52964 1.54518 1.54640 1.54958 1.55419 1.55848 1.56609 1.57547 1.57853 1.58689 1.59868 1.60496 1.60672 1.61417 1.61800 1.62291 1.63266 1.63529 1.64435 1.65020 1.65158 1.66165 1.66822 1.67558 1.68415 1.68924 1.69540 1.70324 1.70936 1.71547 1.72218 1.72866 1.73714 1.74894 1.75867 1.76188 1.76850 1.77509 1.79295 1.80649 1.81650 1.82325 1.82840 1.83718 1.84668 1.85294 1.86051 1.86421 1.86566 1.87076 1.87952 1.88742 1.89923 1.90305 1.91118 1.91563 1.93159 1.93454 1.95474 1.95804 1.96104 1.97743 1.98098 1.99480 2.00269 2.00802 2.01414 2.01897 2.02792 2.04096 2.04661 2.05590 2.07116 2.07938 2.08523 2.08714 2.09405 2.10128 2.10616 2.11169 2.12141 2.12856 2.13257 2.14321 2.15060 2.15944 2.16377 2.17088 2.18453 2.19296 2.19738 2.20069 2.21261 2.22121 2.22281 2.23456 2.24914 2.26175 2.26836 2.27138 2.28291 2.29385 2.30201 2.30598 2.31156 2.32279 2.33560 2.33928 2.35657 2.36489 2.37661 2.38458 2.41100 2.41833 2.43117 2.45303 2.45800 2.47534 2.48451 2.48757 2.50470 2.52334 2.54647 2.55634 2.56863 2.61163 2.61450 2.63044 2.64495 2.65862 2.67699 2.68812 2.70222 2.70320 2.71062 2.72532 2.72576 2.74406 2.77298 2.78183 2.78363 2.79843 2.80347 2.80927 2.81518 2.82096 2.82329 2.83868 2.84459 2.85604 2.87088 2.87673 2.87805 2.88402 2.88826 2.89880 2.90880 2.91628 2.92823 2.92951 2.93433 2.94268 2.94868 2.95235 2.95591 2.96000 2.96617 2.97265 2.97812 2.98347 2.98450 2.99198 3.00156 3.01129 3.01606 3.02215 3.02463 3.03125 3.03643 3.04159 3.04442 3.05447 3.06035 3.06944 3.07247 3.07902 3.09053 3.09629 3.10105 3.11050 3.11455 3.12663 3.13169 3.13929 3.14302 3.15167 3.16054 3.17154 3.17860 3.18661 3.18936 3.19363 3.20387 3.20745 3.21193 3.22280 3.22966 3.23279 3.24139 3.24638 3.25330 3.25735 3.25942 3.26612 3.27309 3.27426 3.28357 3.28736 3.28983 3.29627 3.29704 3.30421 3.30872 3.32335 3.33069 3.33498 3.33715 3.35507 3.35572 3.35854 3.36789 3.37790 3.37863 3.38323 3.39062 3.39843 3.40440 3.40544 3.41941 3.43343 3.44058 3.44543 3.45617 3.46538 3.47491 3.48520 3.51045 3.51383 3.51785 3.52689 3.54085 3.54916 3.55733 3.56494 3.57454 3.58899 3.59302 3.59401 3.60237 3.60582 3.62674 3.63206 3.64218 3.64613 3.65231 3.66687 3.67875 3.68246 3.69433 3.69991 3.70968 3.72380 3.72853 3.73543 3.73645 3.74488 3.75123 3.76947 3.77375 3.78089 3.79619 3.80239 3.81554 3.82969 3.83816 3.84513 3.85821 3.86389 3.88483 3.89146 3.90369 3.91469 3.91847 3.92306 3.93396 3.95231 3.96749 3.97002 3.97882 3.98830 3.99979 4.00771 4.01800 4.03227 4.03580 4.06233 4.06679 4.07523 4.08616 4.09795 4.12130 4.12395 4.12900 4.13465 4.15871 4.16288 4.17279 4.18739 4.19997 4.21579 4.23938 4.24111 4.24930 4.26801 4.27902 4.28306 4.30762 4.31032 4.31190 4.32387 4.32545 4.33765 4.34387 4.34698 4.34973 4.35558 4.35840 4.36203 4.36531 4.37430 4.38195 4.38781 4.38974 4.39571 4.40106 4.40886 4.41538 4.41768 4.42516 4.43246 4.43639 4.43895 4.44757 4.46086 4.47005 4.47780 4.48858 4.49528 4.50013 4.50539 4.53120 4.54056 4.54471 4.55019 4.55452 4.55843 4.55971 4.57014 4.58448 4.58724 4.58991 4.60023 4.60553 4.61192 4.63099 4.63419 4.64554 4.65629 4.65667 4.66596 4.68189 4.69675 4.69772 4.70623 4.71232 4.73296 4.74806 4.75964 4.77008 4.77407 4.78243 4.79579 4.80168 4.82071 4.83794 4.84708 4.86583 4.88550 4.90220 4.93370 4.94716 4.96499 4.98745 5.01117 5.01724 5.08760 5.10401 5.11477 5.12379 5.14022 5.18214 5.21542 5.24140 5.29419 5.32391 5.34139 5.34521 5.36896 5.39607 5.42939 5.44973 5.47943 5.49896 5.54072 5.54340 5.55646 5.56186 5.56976 5.59062 5.59388 5.60711 5.62330 5.63065 5.66020 5.69118 5.71862 5.73046 5.74456 5.75150 5.75954 5.76641 5.76880 5.77440 5.79024 5.79063 5.80014 5.81428 5.82213 5.83228 5.83694 5.85378 5.85916 5.86569 5.87078 5.90634 5.93315 5.97230 6.00290 6.01690 6.06160 6.09673 6.16096 6.22549 6.29627 6.34219 6.43759 6.60128 6.62516 6.75562 6.94449 7.09198 7.10639 7.11806 7.15633 7.15926 7.16768 7.20468 7.20645 7.22645 7.24929 7.26421 7.27209 7.28753 7.29224 7.29927 7.30469 7.31058 7.31605 7.34595 7.35010 7.36987 7.37307 7.38142 7.39523 7.41201 7.42885 7.44583 7.46026 7.46364 7.47202 7.47396 7.49470 7.49624 7.50951 7.57595 7.58038 7.59473 7.59869 7.62365 7.63287 7.65710 7.67290 7.71131 7.72342 7.73106 7.74576 7.75906 7.76290 7.77987 7.78261 7.80527 7.81770 7.84030 7.86270 7.87000 7.89823 7.92674 7.94253 7.94500 7.96700 8.00459 8.02540 8.04688 8.04987 8.06557 8.07663 8.07924 8.08123 8.08735 8.11049 8.11993 8.13501 8.13792 8.14721 8.16090 8.17579 8.21777 8.25130 8.28240 8.30965 8.33156 8.40603 8.42013 8.45206 8.46081 8.50450 8.58127 8.60637 8.61220 8.66090 8.70461 8.74729 8.76504 8.80294 9.05298 9.32423 14.39782 14.44481 14.45699 14.46426 14.47034 14.48659 14.60268 14.66319 14.69285 14.80214 14.81054 14.98882 15.04064 15.08232 15.23891 24.19619 24.21255 24.33166 24.35237 24.45286 24.45527 24.46062 24.53600 24.54227 24.54359 24.58874 24.65926 24.70564 24.78510 25.07990 25.16426 25.57178 25.73516 25.75120 50.26167 50.41533 50.49813 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 O O O 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 H -0.483628 -0.786673 -0.895315 0.502680 -0.027511 -0.125252 -0.444092 -0.482541 -0.766445 0.288298 0.536980 0.525152 -0.638505 -0.559463 -0.199058 0.346023 0.302538 -0.087199 -0.456205 -0.182335 -0.106581 -0.571244 0.153582 0.130449 0.153003 0.166809 0.158998 0.161301 0.154085 0.151092 0.143597 0.164871 0.168053 0.142352 0.167260 0.172307 0.223854 0.167481 0.231340 0.176075 0.159282 0.179585 0.188119 0.146785 0.164518 0.170126 0.168482 0.146970 -0.00000 2.2993 -3.4335 -5.2968 6.7180 -128.9569 -129.4108 -141.2168 15.1344 7.3189 -0.8424 4.2380 3.7840 -8.0220 15.1344 7.3189 -0.8424 1.1978 -14.8817 -11.8691 27.4758 -44.2144 -82.6202 0.9026 -7.7457 -16.8100 21.6628 -10459.0605 -2335.8799 -1062.9761 10.6304 264.1053 91.3060 -12.6875 6.0002 6.0785 -2196.1252 -2035.2062 -590.0655 -67.3743 53.2124 60.0805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2025-01-27T00:00:00.000 0 Single Point Allethrin_RR CONF43water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7083817 RMSD=1.302e-09 Dipole=0.7845678,2.0074733,1.5297855 Quadrupole=4.8340743,-0.1908512,-4.6432232,-12.2081937,-1.4200955,-3.1268787 PG=C01[X(C19H26O3)] 0 -0.1416639137 0.7383821267 -0.2079855351 0 1.0963450474 0.4183762708 -2.0682175518 0 -3.5526043638 -2.3447463201 -0.8573094969 0 3.3618442587 1.804990704 -0.3379888033 0 3.5443465901 0.3200869891 -0.3322073387 0 2.1684269534 0.9026039113 0.0315423679 0 3.9169060677 2.625551112 0.8111437234 0 3.3724151922 2.541460442 -1.6627331489 0 4.3401184399 -0.4100357385 0.694913099 0 1.0372263798 0.6666415688 -0.8742025172 0 4.1268404718 -1.6825730499 1.0599424213 0 -1.3511507171 0.4821012639 -0.9772694841 0 4.9976619285 -2.3693320248 2.0781002614 0 3.0132543222 -2.5267838766 0.4991414939 0 -1.5775188891 -0.998729277 -1.2655211206 0 -2.5226206825 0.910346001 -0.130078373 0 -3.4447459794 -0.0812754024 0.0093781457 0 -2.9580028474 -1.2823865777 -0.7067549347 0 -2.5564424817 2.2965769056 0.4052588885 0 -4.7104881931 0.0279725893 0.7268476871 0 -5.6033931779 -0.9520138568 0.9388863189 0 -6.8824279026 -0.7653523636 1.6921205075 0 3.5391867015 -0.1283873612 -1.322509064 0 1.9040575118 0.8998080248 1.0809583919 0 3.3674387691 3.5673885542 0.9007494277 0 3.85036517 2.1011227539 1.7662410316 0 4.9691464867 2.8658370022 0.6271277514 0 3.0040381473 1.9258744124 -2.4828105268 0 2.7584498394 3.4458926292 -1.606612483 0 4.3971397255 2.8460599829 -1.8984160258 0 5.1605149682 0.1343415263 1.1566223053 0 -1.3031257208 1.0817013463 -1.8890994674 0 5.466656085 -3.2614862114 1.6464628131 0 5.7861183418 -1.7129150357 2.453368207 0 4.3982586317 -2.7137560967 2.929106262 0 2.3854529453 -2.9119883914 1.3111087373 0 2.3738999126 -1.985051225 -0.1989574343 0 3.423185168 -3.4025665346 -0.0178043106 0 -0.8454108514 -1.6176772286 -0.7400841971 0 -1.5353627207 -1.2515784198 -2.325625512 0 -3.4998658663 2.5437076002 0.889810841 0 -2.3741754019 3.0111021567 -0.4047507007 0 -1.7465407017 2.4343582966 1.1297536493 0 -4.9331265434 1.0123686017 1.1319509194 0 -5.4101366844 -1.9477472295 0.5555578149 0 -7.7431936839 -1.0193557263 1.0625309414 0 -6.9242125879 -1.4382522048 2.5565666886 0 -7.0032116398 0.2616341528 2.0463374404