Gaussian 16 GINC-HAMILTON37 APULGAR Optimization CONF173 water EM64L-G16RevC.01 7-Oct-2024 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:-.119,.815,.4636;1.1858,1.2184,-1.301;-3.5543,-1.5269,-1.4637;3.5683,1.159,.7046;3.3258,-.2636,.3434;2.1556,.6142,.8111;3.9491,2.1737,-.345;4.2308,1.4225,2.037;3.4228,-.765,-1.0495;1.0744,.9284,-.1305;2.7516,-1.8154,-1.5289;-1.2798,1.0032,-.3518;1.7683,-2.6031,-.7205;2.9342,-2.2809,-2.9403;-1.5563,-.1627,-1.2939;-2.4692,1.0518,.5699;-3.4134,.1651,.2183;-2.9388,-.6328,-.9147;-2.5109,2.0155,1.6933;-4.734,-.0676,.865;-4.6902,-.9858,2.0518;-3.6059,-1.5196,2.6007;3.6055,-.9855,1.1063;1.8133,.4164,1.8198;3.6087,3.169,-.0552;5.037,2.2131,-.4287;3.5544,1.9625,-1.3345;3.9666,2.411,2.4172;3.9408,.6867,2.7881;5.317,1.384,1.936;4.113,-.2502,-1.7115;-1.1961,1.9521,-.89;.8157,-2.6888,-1.2493;1.5699,-2.1716,.2593;2.1259,-3.6251,-.5687;1.9906,-2.2297,-3.4896;3.2534,-3.3257,-2.9732;3.6711,-1.6852,-3.4784;-.8452,-.9817,-1.1589;-1.525,.1228,-2.3459;-1.7875,1.7387,2.4641;-2.2392,3.0168,1.3521;-3.493,2.0602,2.1606;-5.4357,-.4788,.1336;-5.1755,.883,1.1793;-5.6606,-1.2085,2.4849;-3.6844,-2.1645,3.4666;-2.6068,-1.3356,2.2229; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499846/Gau-822178.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499846/" 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 CONF173 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 20 21 21 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 45 22 46 47 48 1.3379 1.431 1.211 1.2164 1.4877 1.5179 1.5088 1.5112 1.5359 1.4835 1.0869 1.4678 1.0834 1.0912 1.0918 1.086 1.0915 1.0907 1.0916 1.3356 1.0861 1.497 1.4974 1.5243 1.5056 1.0941 1.0929 1.0888 1.0934 1.0932 1.0929 1.0897 1.5087 1.093 1.0904 1.3421 1.4806 1.4648 1.4888 1.0928 1.0922 1.0885 1.5012 1.0939 1.0942 1.3274 1.0857 1.0826 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 21 21 44 20 20 22 21 21 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 20 20 20 21 21 21 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 45 44 45 45 22 46 46 47 48 48 117.3481 121.0238 116.8904 121.6779 114.1238 112.6717 122.7135 115.0128 121.9305 111.2205 114.6906 124.3142 115.1441 119.2249 114.8245 113.8114 110.4837 109.2115 114.2835 107.3533 107.823 107.4224 111.0337 111.8963 110.3952 107.8639 107.763 107.7248 124.748 116.9838 118.2456 122.1098 110.7333 127.1267 123.373 121.4419 115.1839 113.4979 107.2355 109.4125 105.0555 111.9118 109.4861 110.6395 113.3994 110.6062 107.9239 106.1981 107.7617 110.7207 111.1759 112.2045 106.3671 108.0542 108.0805 104.4308 112.2533 113.004 109.37 110.5145 107.2566 111.9641 120.5121 127.5162 109.5534 127.8385 122.5637 125.3973 125.8455 108.7571 110.5865 110.6506 112.1976 106.732 107.7512 108.7231 114.4061 109.7133 110.2969 108.5063 108.4261 105.0577 126.6323 114.5036 118.8623 120.73 122.7258 116.5427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 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 16 18 18 18 17 17 44 44 45 45 20 20 46 46 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 17 17 20 20 20 20 20 20 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 20 20 21 21 21 21 21 21 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 45 21 44 45 22 46 22 46 22 46 47 48 47 48 2.2105 -175.9246 73.5267 -170.9144 -52.2526 -0.8347 147.1104 -144.8638 3.0813 4.8566 -144.496 145.4458 -3.9068 151.5203 -90.6177 29.7179 78.0289 -164.1091 -43.7735 -63.0719 54.79 175.1257 -154.0919 -33.5105 86.4561 -85.1921 35.3893 155.3559 58.9672 179.5486 -60.4847 2.2763 142.496 -138.0746 2.1451 -152.4862 29.2803 -79.6299 102.1366 59.4754 -118.7581 -153.6501 28.3311 136.6578 -41.361 -3.9406 178.0407 2.1089 -178.3051 -179.6781 -0.0921 127.852 6.431 -114.7551 -51.7578 -173.1787 65.6352 -119.4873 122.5019 1.3297 60.1307 -57.8801 -179.0523 121.1749 2.7942 -118.668 4.3334 -114.0473 124.4905 -114.3866 127.2327 5.7705 -126.125 54.8037 -5.0775 175.8512 115.2607 -63.8105 177.4022 -2.5195 -62.2684 117.8099 55.5901 -124.3316 3.5697 -178.8292 -177.4391 0.162 -69.8442 48.2038 169.8235 111.2418 -130.7102 -9.0905 179.5205 -0.5583 1.7683 -178.3105 -83.8507 153.9518 38.6898 93.4669 -28.7306 -143.9926 4.3345 -176.174 127.1878 -53.3207 -119.2166 60.2749 179.3312 -0.2152 -0.1404 -179.6869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1852.0324258791 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= 1.04D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.00D-07 NBFU= 639 Berny optimization. local minimum Step number 17 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00181 0.00355 0.00619 0.00665 0.00722 0.00801 0.00863 0.00959 0.01099 0.01254 0.01323 0.01374 0.01504 0.01712 0.01721 0.01863 0.02016 0.02196 0.02342 0.02850 0.02886 0.03036 0.03051 0.03053 0.03659 0.04431 0.04709 0.04774 0.04957 0.05210 0.05489 0.05608 0.05645 0.05824 0.05963 0.06035 0.06433 0.06934 0.07082 0.07163 0.07238 0.07377 0.07555 0.07596 0.07960 0.08342 0.09294 0.09896 0.10006 0.10475 0.12900 0.13551 0.14554 0.15063 0.15911 0.15956 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16005 0.16017 0.16022 0.16056 0.16068 0.16090 0.16245 0.17217 0.18091 0.19919 0.21729 0.21945 0.22393 0.23016 0.24269 0.24373 0.24722 0.24987 0.24998 0.25131 0.25437 0.25902 0.26216 0.27700 0.29330 0.30123 0.30577 0.31310 0.31477 0.31611 0.31783 0.32689 0.32708 0.33257 0.33810 0.34088 0.34225 0.34340 0.34371 0.34388 0.34448 0.34461 0.34477 0.34492 0.34519 0.34555 0.34595 0.34629 0.34642 0.34699 0.34718 0.34789 0.34846 0.34954 0.34979 0.35111 0.35197 0.35271 0.35340 0.35449 0.35599 0.35659 0.35703 0.35851 0.36596 0.41109 0.52963 0.55391 0.59101 0.60353 0.92659 0.97488 -1.41312567e-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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-0.00788 0.00302 -3.13881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001132 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.005230e-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 20 21 21 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 45 22 46 47 48 1.3603 1.4543 1.2191 1.2293 1.4967 1.5338 1.516 1.5187 1.5544 1.4902 1.087 1.468 1.0821 1.0942 1.0947 1.0876 1.0945 1.0928 1.0948 1.3404 1.0873 1.5052 1.5054 1.5304 1.5107 1.0922 1.0958 1.0903 1.0967 1.0964 1.0965 1.0924 1.5155 1.0927 1.091 1.3503 1.4853 1.4683 1.4968 1.0951 1.0952 1.09 1.5114 1.0957 1.096 1.332 1.0882 1.0849 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 21 21 44 20 20 22 21 21 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 20 20 20 21 21 21 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 45 44 45 45 22 46 46 47 48 48 116.7425 120.4353 117.4666 120.6473 114.4033 113.0375 122.9826 115.0125 122.5099 110.4324 114.5776 124.2402 115.6662 119.8238 114.9746 113.2308 110.0898 109.238 113.135 107.7958 108.1202 108.309 110.6354 111.7329 109.9678 108.2938 107.9869 108.1082 125.1003 116.4188 118.4643 121.8432 110.383 127.7518 123.3925 121.5823 115.0224 113.0784 107.1028 108.0645 105.3514 112.5382 110.5639 110.1891 113.0449 110.3126 108.3128 106.43 108.3068 110.5003 110.679 112.0967 106.504 108.4513 108.4141 104.1358 111.2258 113.5296 109.386 110.5634 107.942 111.7458 120.29 127.9636 109.5539 128.1239 122.2929 124.992 126.0339 108.9735 109.7041 110.1911 112.2436 106.6437 108.5289 109.3582 114.797 108.9429 110.1229 108.3747 108.3714 105.8424 126.4961 114.2614 119.2401 120.9358 122.1537 116.9105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 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 16 18 18 18 17 17 44 44 45 45 20 20 46 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 17 17 20 20 20 20 20 20 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 20 20 21 21 21 21 21 21 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 45 21 44 45 22 46 22 46 22 46 47 48 47 1.2525 -177.1655 74.8085 -169.585 -50.4469 0.7664 148.972 -144.014 4.1917 3.9803 -144.9374 144.1829 -4.7349 153.815 -88.0007 32.7246 80.7301 -161.0856 -40.3603 -59.9681 58.2162 178.9415 -153.506 -32.7632 87.2915 -84.0447 36.6981 156.7527 59.2004 179.9432 -60.0021 1.6556 141.8795 -138.1403 2.0836 -149.7432 31.7719 -76.3782 105.1369 61.9269 -116.558 -153.2242 28.4756 137.2185 -41.0817 -3.6475 178.0523 2.9603 -177.6819 -178.5832 0.7746 126.5924 5.2448 -116.1845 -52.8038 -174.1514 64.4193 -119.894 122.3764 1.2023 59.5142 -58.2153 -179.3894 121.3259 3.6143 -118.3614 4.6801 -113.0315 124.9928 -115.8705 126.4179 4.4422 -125.4052 54.8433 -4.7564 175.4921 117.082 -62.6695 176.3507 -3.3679 -64.6755 115.6058 54.0621 -125.6566 2.677 -179.2792 -177.5952 0.4486 -65.1804 51.9397 174.0787 115.1123 -127.7676 -5.6285 -179.1684 0.5466 2.652 -177.6329 -83.202 155.083 39.4159 94.6172 -27.0978 -142.7649 5.5782 -175.0066 127.6018 -52.9829 -117.9784 61.4369 179.5617 -0.4509 0.1727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0520037293 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:-.119,.815,.4636;1.1858,1.2184,-1.301;-3.5543,-1.5269,-1.4637;3.5683,1.159,.7046;3.3258,-.2636,.3434;2.1556,.6142,.8111;3.9491,2.1737,-.345;4.2308,1.4226,2.037;3.4228,-.765,-1.0495;1.0744,.9284,-.1305;2.7516,-1.8153,-1.5289;-1.2798,1.0032,-.3518;1.7683,-2.6031,-.7205;2.9342,-2.2809,-2.9403;-1.5563,-.1627,-1.2939;-2.4692,1.0518,.5699;-3.4134,.1652,.2183;-2.9388,-.6328,-.9147;-2.5109,2.0155,1.6933;-4.734,-.0676,.865;-4.6902,-.9858,2.0518;-3.6059,-1.5196,2.6007;3.6055,-.9855,1.1063;1.8133,.4164,1.8198;3.6087,3.169,-.0552;5.037,2.2131,-.4287;3.5544,1.9625,-1.3345;3.9666,2.411,2.4172;3.9408,.6867,2.7881;5.317,1.384,1.936;4.113,-.2502,-1.7115;-1.1961,1.9521,-.89;.8157,-2.6888,-1.2493;1.5699,-2.1716,.2593;2.1259,-3.6251,-.5687;1.9905,-2.2297,-3.4896;3.2534,-3.3257,-2.9732;3.6711,-1.6852,-3.4784;-.8452,-.9817,-1.1589;-1.525,.1228,-2.3459;-1.7875,1.7387,2.4641;-2.2392,3.0168,1.3521;-3.493,2.0602,2.1606;-5.4357,-.4788,.1336;-5.1755,.883,1.1793;-5.6606,-1.2085,2.4849;-3.6844,-2.1645,3.4666;-2.6068,-1.3356,2.2229; 0.000000 2.231315 0.000000 4.582638 5.480094 0.000000 3.711113 3.114823 7.914998 0.000000 3.611706 3.078967 7.224807 1.487654 0.000000 2.309673 2.401336 6.508611 1.517882 1.535859 0.000000 4.364558 3.076124 8.440821 1.508753 2.608267 2.643023 0.000000 4.665309 4.522819 9.031176 1.511210 2.555482 2.542194 2.513519 0.000000 4.162909 3.000185 7.030834 2.607564 1.483517 2.640040 3.067387 3.868378 0.000000 1.337882 1.210982 5.406550 2.640097 2.591216 1.467754 3.140211 3.860720 3.037589 0.000000 4.373678 3.421577 6.312877 3.808167 2.498619 3.425465 4.329899 5.038625 1.335553 3.506660 0.000000 1.430990 2.650705 3.579327 4.964268 4.826983 3.647634 5.358303 6.020660 5.072250 2.365730 5.057900 0.000000 4.080040 3.908905 5.480930 4.407255 3.005109 3.584213 5.264454 5.465635 2.494878 3.646995 1.497022 4.736244 0.000000 5.522070 4.241410 6.697035 5.051750 3.873692 4.802218 5.254433 6.338013 2.472272 4.653343 1.497363 5.936689 2.528017 0.000000 2.472009 3.070267 2.425241 5.657096 5.150379 4.337399 6.055508 6.862866 5.021385 3.076480 4.620046 1.524349 4.163787 5.230917 0.000000 2.364570 4.109406 3.458766 6.039991 5.946807 4.651722 6.579601 6.868770 6.374919 3.614307 6.315333 1.505566 5.742823 7.254432 2.404714 0.000000 3.366833 4.956765 2.389972 7.068801 6.753977 5.618379 7.652314 7.957509 7.014681 4.565544 6.706879 2.362109 5.949259 7.500136 2.417212 1.342118 0.000000 3.456500 4.537450 1.216399 6.940839 6.400376 5.521439 7.459549 8.021241 6.364440 4.377007 5.844384 2.397091 5.106495 6.427458 1.508692 2.294068 1.464770 0.000000 2.945313 4.823553 4.858395 6.218373 6.409702 4.951566 6.775842 6.776456 7.103732 4.166846 7.263094 2.592807 6.743069 8.341425 3.818310 1.480641 2.532573 3.741433 0.000000 4.715753 6.433404 2.990706 8.393922 8.079033 6.923399 9.048964 9.163010 8.407432 5.976633 8.051082 3.815591 7.156936 8.842004 3.842881 2.543460 1.488779 2.590271 3.157084 0.000000 5.163467 7.115239 3.733916 8.638166 8.227799 7.138891 9.506059 9.240349 8.688372 6.454232 8.300036 4.622174 7.212003 9.204928 4.657557 3.358658 2.513347 3.462963 3.726337 1.501171 0.000000 4.709100 6.758608 4.064719 7.889128 7.397338 6.399172 8.910394 8.389669 7.955819 5.946131 7.586722 4.526824 6.409754 8.605495 4.605392 3.468137 2.924248 3.686317 3.810400 2.528518 1.327390 0.000000 4.186467 4.062863 7.626327 2.182132 1.086867 2.179119 3.493568 2.656334 2.174660 3.405744 2.891679 5.472381 3.054293 4.301530 5.751727 6.429694 7.167785 6.858331 6.838238 8.393307 8.349409 7.383901 0.000000 2.394181 3.282739 6.585571 2.207972 2.220306 1.083387 3.512321 2.627462 3.495525 2.147556 4.132180 3.824611 3.946134 5.584841 4.624451 4.506285 5.472357 5.582243 4.612229 6.634245 6.657019 5.807348 2.384589 0.000000 4.439206 3.350816 8.680169 2.149220 3.467306 3.064210 1.091152 2.795432 4.061964 3.383668 5.267901 5.355025 6.094850 6.203325 6.270017 6.466466 7.642528 7.619950 6.468234 8.995742 9.517061 9.004834 4.313858 3.783689 0.000000 5.416210 4.072179 9.427108 2.133678 3.107825 3.520860 1.091843 2.711951 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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:.1973,-.8683,-.2285;-1.4006,-.0652,-1.6026;3.4404,2.3961,-.6086;-3.4444,-1.5832,.2353;-3.2178,-.2722,.9209;-1.9993,-1.131,.4803;-4.0127,-1.627,-1.1694;-3.8892,-2.7547,1.0933;-3.5427,1.039,.292;-1.0992,-.6371,-.5689;-2.8967,2.1891,.5299;1.2126,-.3749,-1.1453;-1.6966,2.2939,1.4324;-3.3252,3.4815,-.1123;1.4013,1.142,-1.0714;2.5324,-.964,-.7054;3.4622,-.0075,-.4959;2.8617,1.3159,-.7055;2.6846,-2.4341,-.558;4.8867,-.1809,-.0705;5.0894,-.3323,1.4196;4.1345,-.428,2.3433;-3.3264,-.2943,2.0023;-1.4806,-1.635,1.2852;-3.6926,-2.5425,-1.676;-5.1061,-1.6391,-1.1159;-3.7099,-.7791,-1.7796;-3.5823,-3.7028,.6406;-3.4669,-2.7025,2.0998;-4.9805,-2.76,1.1819;-4.3871,1.051,-.3928;.956,-.7163,-2.1505;-.8668,2.7762,.9037;-1.3529,1.3264,1.7994;-1.9247,2.929,2.2969;-2.5136,3.8944,-.7229;-3.5557,4.235,.6502;-4.2047,3.353,-.7474;.7768,1.5808,-.2894;1.1772,1.6549,-2.0078;2.0401,-2.7927,.2516;2.3539,-2.9418,-1.4704;3.7121,-2.7224,-.3363;5.4677,.683,-.4121;5.3257,-1.0527,-.5691;6.1324,-.3718,1.7273;4.3834,-.5416,3.3931;3.0795,-.3968,2.089; 0.4421904 0.1555450 0.1350096 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= 658 657 658 658 658 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= 639 1.00D-06 EigRej= 5.14D-07 NBFU= 639 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= 658 657 658 658 658 MxSgAt= 48 MxSgA2= 48. 1 -5.33731780e-01 -2.41813980e+00 6.95618336e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -0.004233263 -0.002225850 0.012451119 0.001354947 0.004357755 -0.014503867 -0.008965108 -0.013923490 -0.009377584 0.004713307 0.003671178 0.000692922 0.005181246 -0.006776251 -0.001029733 -0.008310535 0.000987034 0.004871062 0.001029173 0.002504096 -0.003524524 0.001388817 0.000487686 0.004016145 0.003321147 0.000577731 -0.000758440 0.010540492 -0.001406865 0.006265253 0.000041408 -0.001083626 -0.000621063 -0.007983868 0.003200727 -0.004936613 -0.003094626 -0.001113645 0.002833266 0.000826564 -0.000612587 -0.003367263 0.003538196 -0.002326359 -0.004931734 0.001792646 0.004640555 0.002352930 -0.002827052 -0.001844452 -0.001876256 0.005340844 0.010246616 0.007223505 -0.001144019 0.002307538 0.002528905 -0.003232807 0.001560767 -0.001013697 -0.003251510 -0.001004014 0.001464360 0.003651675 -0.001748539 0.002653434 -0.000316448 -0.000336526 -0.000116215 -0.001339217 0.000372575 -0.001116243 -0.000985147 0.001757450 0.000998727 0.002155159 -0.000186360 0.000286083 -0.002005925 -0.001165440 -0.000445510 -0.000753902 0.002190020 0.000302614 -0.000594889 -0.001225309 0.000869741 0.002141424 -0.000025511 -0.000772243 0.000120189 0.000872357 -0.000164307 0.002135871 -0.000335668 0.000740091 -0.001664770 0.000131982 -0.001417889 0.000051254 0.001124970 0.000948747 0.001151251 -0.002201563 -0.000230428 -0.002221757 0.000014771 -0.000783480 0.000490591 -0.002417868 0.000431407 0.001416788 0.001257177 -0.000702782 0.000489793 0.000574110 0.001110410 -0.000501707 -0.000141119 -0.000825159 0.001891219 -0.000990798 0.000259795 0.001103752 0.001405953 -0.001022254 -0.001338867 -0.000362844 0.000463724 0.000013014 -0.001192048 -0.001592391 -0.000115024 0.001336371 0.000610379 -0.001748465 -0.000229614 0.000489793 -0.000119229 -0.001250194 0.001276132 0.000867371 0.000547121 -0.001010868 0.014503867 0.003477564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.638040984021 -965.638042652458 -0.000001668437 -965.638042664643 -0.000000012185 -965.638042669353 -0.000000004710 -965.638042670829 -0.000000001476 -965.638042670925 -0.000000000096 -965.638042670948 -0.000000000023 -965.638042670859 0.000000000089 -965.638042671 8 9.613264669378e+02 -5.928562028105e+03 2.161180356021e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT125945.700S Mon Oct 7 17:13:30 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0.129819 -0.292767 -0.440675 0.059535 0.086114 0.239780 -0.703054 -0.295133 -0.372727 -0.549777 0.500886 -0.394730 -0.825934 -0.579061 -0.165090 0.091799 1.101403 -0.284103 -0.588407 -0.866326 0.044309 -0.491701 0.194185 0.192096 0.162473 0.158228 0.153998 0.160100 0.155669 0.162534 0.147129 0.231707 0.166726 0.160879 0.172626 0.157343 0.160189 0.151414 0.249444 0.225991 0.201292 0.188147 0.177928 0.185862 0.195040 0.163905 0.158681 0.162257 -0.00000 -19.17334 -19.12144 -19.11902 -10.31085 -10.26666 -10.24312 -10.20816 -10.19611 -10.18698 -10.18630 -10.18573 -10.17836 -10.17782 -10.17682 -10.17595 -10.16805 -10.15936 -10.15862 -10.15605 -10.15516 -10.15479 -10.15371 -1.11299 -1.04954 -1.02741 -0.88334 -0.87232 -0.80642 -0.80238 -0.76038 -0.74709 -0.73102 -0.70832 -0.69098 -0.68685 -0.67843 -0.67298 -0.63329 -0.58008 -0.56557 -0.56039 -0.55016 -0.52598 -0.51317 -0.50206 -0.49227 -0.47823 -0.47505 -0.46638 -0.46503 -0.46019 -0.44873 -0.44519 -0.43216 -0.42874 -0.42535 -0.41992 -0.41391 -0.40902 -0.40200 -0.39817 -0.39164 -0.39046 -0.38388 -0.38187 -0.37768 -0.37650 -0.36638 -0.36277 -0.36140 -0.35635 -0.34994 -0.34144 -0.33003 -0.32076 -0.29915 -0.29130 -0.28460 -0.26975 -0.26680 -0.26365 -0.23398 -0.06202 -0.02045 0.00084 0.00241 0.01171 0.01385 0.01818 0.02163 0.02364 0.03155 0.03461 0.03899 0.04094 0.04323 0.04826 0.04939 0.05265 0.05572 0.06020 0.06486 0.06676 0.07130 0.07235 0.07275 0.07658 0.08183 0.08615 0.08799 0.09075 0.09489 0.09963 0.10152 0.10324 0.10474 0.10993 0.11282 0.12010 0.12082 0.12447 0.12596 0.13035 0.13436 0.13553 0.13926 0.14229 0.14374 0.14448 0.14595 0.14838 0.15217 0.15840 0.15984 0.16380 0.16614 0.16932 0.17055 0.17310 0.17542 0.18164 0.18618 0.18857 0.19250 0.19366 0.19540 0.19913 0.20052 0.20151 0.20401 0.20506 0.20635 0.20928 0.21500 0.21642 0.21831 0.22113 0.22204 0.22494 0.22557 0.22949 0.23424 0.23717 0.23852 0.24092 0.24269 0.24614 0.24879 0.25235 0.25373 0.25669 0.26249 0.26514 0.26671 0.26839 0.27013 0.27332 0.27749 0.27860 0.28353 0.28486 0.28870 0.28989 0.29672 0.29820 0.30100 0.30337 0.30658 0.30881 0.31709 0.32206 0.32434 0.32567 0.33277 0.33360 0.33827 0.34066 0.34558 0.34858 0.34942 0.35771 0.36034 0.36748 0.36955 0.37627 0.38203 0.38493 0.39062 0.39636 0.40007 0.40061 0.40487 0.41619 0.42165 0.42723 0.43693 0.44249 0.44579 0.45333 0.45554 0.45879 0.46351 0.47163 0.47800 0.48317 0.49045 0.49699 0.50071 0.50534 0.51977 0.52253 0.52705 0.53723 0.54003 0.54349 0.55333 0.56130 0.56514 0.57205 0.57823 0.57948 0.58255 0.58932 0.59378 0.59500 0.59976 0.60567 0.61312 0.62176 0.62602 0.63162 0.63444 0.63799 0.64218 0.64461 0.64648 0.65501 0.66117 0.66486 0.66846 0.67407 0.67593 0.67816 0.68442 0.68786 0.69262 0.69479 0.69645 0.70057 0.71000 0.71339 0.71530 0.71804 0.72229 0.72563 0.72616 0.73500 0.73836 0.74165 0.74745 0.75048 0.75246 0.75971 0.76950 0.77181 0.77431 0.78325 0.78718 0.79323 0.80094 0.80236 0.80631 0.81388 0.81550 0.82381 0.83340 0.84293 0.85311 0.85886 0.86202 0.87106 0.87795 0.89130 0.90101 0.91201 0.92245 0.93951 0.94490 0.94716 0.95645 0.96038 0.97535 0.98793 1.00206 1.00849 1.01768 1.02810 1.03902 1.05109 1.06962 1.07214 1.10115 1.10405 1.10526 1.11531 1.12320 1.13341 1.14670 1.15523 1.16068 1.16344 1.16753 1.17465 1.20719 1.21084 1.22346 1.23667 1.25403 1.25702 1.27758 1.29060 1.30149 1.30912 1.31702 1.32889 1.34130 1.35061 1.36090 1.37318 1.38787 1.39933 1.40448 1.41582 1.43051 1.43746 1.43977 1.44744 1.44879 1.46091 1.46295 1.46638 1.47523 1.47737 1.48405 1.48577 1.49469 1.50581 1.50836 1.51253 1.52340 1.52662 1.52845 1.53630 1.54956 1.55280 1.56461 1.56773 1.58155 1.58580 1.59332 1.59725 1.60377 1.62057 1.62282 1.62473 1.62836 1.63361 1.64432 1.65266 1.65500 1.65785 1.65980 1.66516 1.67117 1.68094 1.69066 1.69261 1.70286 1.70543 1.70775 1.71643 1.72103 1.73059 1.73747 1.74559 1.74940 1.75422 1.76758 1.77240 1.77946 1.78189 1.79291 1.80082 1.80867 1.82130 1.82385 1.83104 1.83578 1.85099 1.85738 1.86265 1.86760 1.87705 1.89014 1.89391 1.90152 1.90960 1.91742 1.92466 1.94058 1.95092 1.95709 1.97153 1.97883 1.99161 2.00253 2.00903 2.01169 2.02866 2.03874 2.05419 2.06791 2.07151 2.08110 2.09310 2.09896 2.10372 2.11842 2.12242 2.13342 2.14671 2.15503 2.16728 2.17621 2.17906 2.19297 2.19443 2.20508 2.21745 2.22195 2.23327 2.24129 2.25497 2.26249 2.28233 2.30191 2.30341 2.33765 2.34987 2.37061 2.37526 2.39191 2.39825 2.43056 2.43824 2.45122 2.45757 2.46306 2.47219 2.47511 2.48958 2.49562 2.50205 2.51394 2.51583 2.52742 2.53044 2.53520 2.54034 2.54178 2.55296 2.55409 2.56375 2.56577 2.57496 2.58731 2.58787 2.60103 2.60943 2.61857 2.62375 2.63359 2.64189 2.64671 2.66275 2.66628 2.67506 2.67814 2.68437 2.68563 2.69225 2.70832 2.73070 2.73199 2.75321 2.75956 2.76577 2.77191 2.77771 2.78377 2.78891 2.80454 2.81253 2.82424 2.82860 2.83979 2.85354 2.86705 2.87825 2.88231 2.88487 2.89799 2.90994 2.91364 2.92474 2.93294 2.93856 2.95101 2.96612 2.97142 2.98092 2.99052 3.01019 3.02384 3.02971 3.05469 3.07253 3.09841 3.10497 3.11159 3.12939 3.13762 3.14750 3.17405 3.17768 3.18263 3.19212 3.21478 3.22818 3.24155 3.25285 3.27415 3.29849 3.32050 3.33844 3.34962 3.37840 3.38491 3.46793 3.49625 3.53040 3.54786 3.59797 3.61308 3.62533 3.67788 3.68221 3.71756 3.76949 3.77864 3.79134 3.80092 3.81276 3.81719 3.82721 3.84351 3.84767 3.85133 3.85749 3.87097 3.87862 3.89240 3.94872 3.99223 4.05013 4.08713 4.12559 4.19858 4.21523 4.26983 4.27952 4.30703 4.31270 4.34139 4.45110 4.54117 4.58038 4.61782 5.07763 5.11145 5.15277 5.22405 5.31283 5.41995 5.66111 5.73729 5.90771 23.65674 23.71833 23.78022 23.82133 23.83726 23.87044 23.87582 23.88266 23.91943 23.95254 23.95827 23.96467 23.98930 24.00021 24.00665 24.01163 24.20158 24.26684 24.27327 49.94081 50.01968 50.04070 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 0.105841 -0.289487 -0.445064 0.078048 0.096584 0.235930 -0.707086 -0.301351 -0.389755 -0.563284 0.511633 -0.351099 -0.835211 -0.577492 -0.171210 0.091867 1.083914 -0.274762 -0.579081 -0.884916 0.043665 -0.498926 0.195008 0.193991 0.161809 0.159604 0.154270 0.162124 0.157385 0.163564 0.149947 0.230284 0.168265 0.163208 0.173206 0.158065 0.161650 0.152858 0.250159 0.225549 0.199018 0.191021 0.179113 0.185231 0.196658 0.165617 0.160337 0.163299 -0.00000 -6.34120645e-01 -2.46212566e+00 7.00498077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6118 -6.2581 1.7805 6.7031 -131.8665 -137.9116 -133.8875 -17.9121 -7.5253 3.4109 2.6887 -3.3564 0.6677 -17.9121 -7.5253 3.4109 4.7165 -37.7419 4.2430 -58.8029 -94.9265 2.7450 10.8380 -6.0970 -1.4189 13.1493 -7813.0169 -2524.7867 -1048.7687 -220.5913 55.7736 -152.0325 49.4902 -26.1136 -9.4146 -1922.7150 -1551.3371 -586.5130 19.2580 -11.2914 -5.4027 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6380427 3.056E-9 2.849E-6 1.5717413,0.1118242,-1.6835655,-13.5848576,-5.7465582,0.2950382 C01 [X(C19H26O3)] 0.915877 1.3484132 2.0731185 -0.000006439 0.000003187 0.000002150 0.000006918 0.000000491 -0.000005175 -0.000000803 -0.000005030 -0.000000537 0.000002242 0.000002226 0.000015542 -0.000001140 0.000006469 0.000000631 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0.000000097 0.000002460 -0.000000981 0.000000916 0.000000155 0.000000145 0.000000253 0.000002234 -0.000000320 0.000002692 0.000001220 0.000000133 0.000001699 0.000001146 -0.000000749 0.000001191 0.000001652 -0.000000135 0.000001316 0.000000199 0.000001192 -0.000002934 -0.000002102 0.000001216 -0.000000019 -0.000000156 -0.000001133 -0.000000763 0.000000031 -0.000000684 -0.000001095 -0.000000711 -0.000000144 -0.000001033 -0.000000223 -0.000000183 -0.000002512 0.000000776 -0.000002101 0.000000302 -0.000000780 -0.000000021 -0.000001169 -0.000000646 -0.000000362 -0.000000750 -0.000000119 0.000000616 -0.000001313 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:-.1267,.7745,.4809;1.1806,1.2047,-1.3058;-3.6263,-1.505,-1.4878;3.5865,1.1571,.7112;3.368,-.2779,.3466;2.1651,.5896,.8121;3.9381,2.1756,-.3553;4.2426,1.4477,2.0497;3.4949,-.789,-1.0474;1.0825,.9015,-.129;2.8075,-1.8216,-1.5553;-1.303,.9908,-.3464;1.7529,-2.5726,-.7874;3.0358,-2.3049,-2.9626;-1.5919,-.1751,-1.2948;-2.4932,1.0558,.5817;-3.45,.1698,.2311;-2.9893,-.6229,-.9158;-2.5104,2.0198,1.7115;-4.7769,-.0636,.8831;-4.7405,-.9801,2.0843;-3.6527,-1.494,2.656;3.6399,-.9945,1.1173;1.8132,.3825,1.8142;3.615,3.1733,-.0433;5.0248,2.2013,-.4852;3.4838,1.9589,-1.3194;3.943,2.433,2.4204;3.9743,.702,2.8022;5.332,1.4443,1.9407;4.223,-.2892,-1.6816;-1.176,1.9384,-.8745;.8189,-2.6041,-1.3597;1.5421,-2.1343,.1885;2.0604,-3.6146,-.6379;2.1126,-2.2289,-3.5491;3.3214,-3.3635,-2.9669;3.8165,-1.7348,-3.4713;-.8913,-.9982,-1.1347;-1.5508,.1009,-2.3495;-1.7261,1.7603,2.4304;-2.2839,3.0289,1.3509;-3.4681,2.0286,2.2319;-5.466,-.4888,.145;-5.2192,.891,1.1902;-5.7192,-1.2121,2.4996;-3.7311,-2.1399,3.5242;-2.6535,-1.2917,2.2827; Gaussian 16 GINC-HAMILTON37 APULGAR Optimization CONF173 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:-.1267,.7745,.4809;1.1806,1.2047,-1.3058;-3.6263,-1.505,-1.4878;3.5865,1.1571,.7112;3.368,-.2779,.3466;2.1651,.5896,.8121;3.9381,2.1756,-.3553;4.2426,1.4477,2.0497;3.4949,-.789,-1.0474;1.0825,.9015,-.129;2.8075,-1.8216,-1.5553;-1.303,.9908,-.3464;1.7529,-2.5726,-.7874;3.0358,-2.3049,-2.9626;-1.5919,-.1751,-1.2948;-2.4932,1.0558,.5817;-3.45,.1698,.2311;-2.9893,-.6229,-.9158;-2.5104,2.0198,1.7115;-4.7769,-.0636,.8831;-4.7405,-.9801,2.0843;-3.6527,-1.494,2.656;3.6399,-.9945,1.1173;1.8132,.3825,1.8142;3.615,3.1733,-.0433;5.0248,2.2013,-.4852;3.4838,1.9589,-1.3194;3.943,2.433,2.4204;3.9743,.702,2.8022;5.332,1.4443,1.9407;4.223,-.2892,-1.6816;-1.176,1.9384,-.8745;.8189,-2.6041,-1.3597;1.5421,-2.1343,.1885;2.0604,-3.6146,-.6379;2.1126,-2.2289,-3.5491;3.3214,-3.3635,-2.9669;3.8165,-1.7348,-3.4713;-.8913,-.9982,-1.1347;-1.5508,.1009,-2.3495;-1.7261,1.7603,2.4304;-2.2839,3.0289,1.3509;-3.4681,2.0286,2.2319;-5.466,-.4888,.145;-5.2192,.891,1.1902;-5.7192,-1.2121,2.4996;-3.7311,-2.1399,3.5242;-2.6535,-1.2917,2.2827; Optimization CONF173 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 20 21 21 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 45 22 46 47 48 1.3603 1.4543 1.2191 1.2293 1.4967 1.5338 1.516 1.5187 1.5544 1.4902 1.087 1.468 1.0821 1.0942 1.0947 1.0876 1.0945 1.0928 1.0948 1.3404 1.0873 1.5052 1.5054 1.5304 1.5107 1.0922 1.0958 1.0903 1.0967 1.0964 1.0965 1.0924 1.5155 1.0927 1.091 1.3503 1.4853 1.4683 1.4968 1.0951 1.0952 1.09 1.5114 1.0957 1.096 1.332 1.0882 1.0849 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 21 21 44 20 20 22 21 21 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 20 20 20 21 21 21 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 45 44 45 45 22 46 46 47 48 48 116.7425 120.4353 117.4666 120.6473 114.4033 113.0375 122.9826 115.0125 122.5099 110.4324 114.5776 124.2402 115.6662 119.8238 114.9746 113.2308 110.0898 109.238 113.135 107.7958 108.1202 108.309 110.6354 111.7329 109.9678 108.2938 107.9869 108.1082 125.1003 116.4188 118.4643 121.8432 110.383 127.7518 123.3925 121.5823 115.0224 113.0784 107.1028 108.0645 105.3514 112.5382 110.5639 110.1891 113.0449 110.3126 108.3128 106.43 108.3068 110.5003 110.679 112.0967 106.504 108.4513 108.4141 104.1358 111.2258 113.5296 109.386 110.5634 107.942 111.7458 120.29 127.9636 109.5539 128.1239 122.2929 124.992 126.0339 108.9735 109.7041 110.1911 112.2436 106.6437 108.5289 109.3582 114.797 108.9429 110.1229 108.3747 108.3714 105.8424 126.4961 114.2614 119.2401 120.9358 122.1537 116.9105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 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 16 18 18 18 17 17 44 44 45 45 20 20 46 46 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 17 17 20 20 20 20 20 20 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 20 20 21 21 21 21 21 21 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 45 21 44 45 22 46 22 46 22 46 47 48 47 48 1.2525 -177.1655 74.8085 -169.585 -50.4469 0.7664 148.972 -144.014 4.1917 3.9803 -144.9374 144.1829 -4.7349 153.815 -88.0007 32.7246 80.7301 -161.0856 -40.3603 -59.9681 58.2162 178.9415 -153.506 -32.7632 87.2915 -84.0447 36.6981 156.7527 59.2004 179.9432 -60.0021 1.6556 141.8795 -138.1403 2.0836 -149.7432 31.7719 -76.3782 105.1369 61.9269 -116.558 -153.2242 28.4756 137.2185 -41.0817 -3.6475 178.0523 2.9603 -177.6819 -178.5832 0.7746 126.5924 5.2448 -116.1845 -52.8038 -174.1514 64.4193 -119.894 122.3764 1.2023 59.5142 -58.2153 -179.3894 121.3259 3.6143 -118.3614 4.6801 -113.0315 124.9928 -115.8705 126.4179 4.4422 -125.4052 54.8433 -4.7564 175.4921 117.082 -62.6695 176.3507 -3.3679 -64.6755 115.6058 54.0621 -125.6566 2.677 -179.2792 -177.5952 0.4486 -65.1804 51.9397 174.0787 115.1123 -127.7676 -5.6285 -179.1684 0.5466 2.652 -177.6329 -83.202 155.083 39.4159 94.6172 -27.0978 -142.7649 5.5782 -175.0066 127.6018 -52.9829 -117.9784 61.4369 179.5617 -0.4509 0.1727 -179.84 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00105 0.00139 0.00170 0.00175 0.00220 0.00259 0.00264 0.00334 0.00568 0.00812 0.00961 0.01270 0.01417 0.01576 0.01822 0.01940 0.02008 0.02041 0.02233 0.02458 0.02731 0.02878 0.03141 0.03159 0.03677 0.03767 0.03857 0.03967 0.04053 0.04404 0.04426 0.04507 0.04547 0.04581 0.04641 0.04847 0.05258 0.05483 0.05512 0.05534 0.05698 0.05808 0.05829 0.05934 0.06273 0.06721 0.06842 0.07839 0.08482 0.08905 0.09539 0.10271 0.11119 0.11883 0.12022 0.12043 0.12101 0.12176 0.12344 0.12418 0.13214 0.13548 0.13616 0.13931 0.13976 0.14077 0.14181 0.14345 0.14430 0.14500 0.14737 0.14848 0.15720 0.16665 0.17001 0.17487 0.17894 0.18183 0.18673 0.19862 0.20676 0.20775 0.20929 0.21152 0.21931 0.22120 0.22423 0.23047 0.23418 0.25491 0.26139 0.26728 0.28031 0.28794 0.30285 0.31019 0.31461 0.31672 0.31782 0.31891 0.32181 0.32320 0.32383 0.32504 0.32664 0.32748 0.32838 0.32929 0.32970 0.33174 0.33266 0.33317 0.33674 0.33889 0.33922 0.34010 0.34066 0.34098 0.34307 0.34416 0.34625 0.34680 0.34780 0.34875 0.34879 0.35203 0.35576 0.35678 0.36023 0.36092 0.39584 0.45088 0.53565 0.60836 0.61838 0.73109 0.78447 Angle between quadratic step and forces= 72.21 degrees. 1 2 0.00050934 0.00000013 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.57052 2.74815 2.30386 2.32302 2.82828 2.89851 2.86483 2.86992 2.93740 2.81599 2.05408 2.77418 2.04492 2.06774 2.06865 2.05526 2.06834 2.06509 2.06896 2.53297 2.05462 2.84446 2.84477 2.89195 2.85488 2.06395 2.07078 2.06045 2.07245 2.07192 2.07202 2.06435 2.86395 2.06499 2.06166 2.55177 2.80683 2.77464 2.82849 2.06950 2.06965 2.05986 2.85615 2.07054 2.07110 2.51703 2.05633 2.05024 2.05165 2.03754 2.10199 2.05018 2.10569 1.99671 1.97288 2.14645 2.00735 2.13820 1.92741 1.99976 2.16840 2.01876 2.09132 2.00668 1.97625 1.92143 1.90656 1.97458 1.88139 1.88705 1.89035 1.93095 1.95011 1.91930 1.89008 1.88473 1.88684 2.18341 2.03189 2.06759 2.12656 1.92655 2.22969 2.15360 2.12201 2.00752 1.97359 1.86930 1.88608 1.83873 1.96416 1.92970 1.92316 1.97301 1.92532 1.89041 1.85755 1.89031 1.92859 1.93171 1.95646 1.85884 1.89283 1.89218 1.81751 1.94126 1.98147 1.90915 1.92970 1.88394 1.95033 2.09946 2.23339 1.91208 2.23618 2.13441 2.18152 2.19971 1.90195 1.91470 1.92320 1.95902 1.86128 1.89419 1.90866 2.00359 1.90141 1.92201 1.89150 1.89144 1.84730 2.20777 1.99424 2.08113 2.11073 2.13198 2.04047 0.02186 -3.09212 1.30565 -2.95982 -0.88046 0.01338 2.60005 -2.51352 0.07316 0.06947 -2.52964 2.51647 -0.08264 2.68458 -1.53590 0.57115 1.40901 -2.81147 -0.70442 -1.04664 1.01606 3.12312 -2.67918 -0.57183 1.52352 -1.46686 0.64050 2.73585 1.03324 3.14060 -1.04723 0.02890 2.47626 -2.41100 0.03637 -2.61351 0.55452 -1.33305 1.83499 1.08083 -2.03432 -2.67427 0.49699 2.39492 -0.71701 -0.06366 3.10760 0.05167 -3.10114 -3.11687 0.01352 2.20945 0.09154 -2.02780 -0.92160 -3.03952 1.12433 -2.09255 2.13587 0.02098 1.03872 -1.01605 -3.13094 2.11754 0.06308 -2.06580 0.08168 -1.97277 2.18154 -2.02232 2.20641 0.07753 -2.18873 0.95720 -0.08302 3.06291 2.04347 -1.09379 3.07790 -0.05878 -1.12880 2.01770 0.94356 -2.19312 0.04672 -3.12901 -3.09962 0.00783 -1.13761 0.90652 3.03825 2.00909 -2.22996 -0.09824 -3.12708 0.00954 0.04629 -3.10028 -1.45215 2.70671 0.68794 1.65138 -0.47295 -2.49172 0.09736 -3.05444 2.22707 -0.92473 -2.05911 1.07228 3.13394 -0.00787 0.00301 -3.13880 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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1.07243 3.13394 -0.00789 0.00303 -3.13880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002688 0.000509 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.572351e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1840.4532577055 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 -0.0517932704 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.255330 0.000000 4.617261 5.521049 0.000000 3.740003 3.139914 7.996693 0.000000 3.652250 3.116610 7.334222 1.496661 0.000000 2.323026 2.415155 6.573966 1.533827 1.554404 0.000000 4.380094 3.074078 8.488200 1.516003 2.614764 2.649818 0.000000 4.690949 4.549091 9.118721 1.518694 2.577432 2.565908 2.531139 0.000000 4.230435 3.065567 7.170572 2.624656 1.490160 2.669557 3.076413 3.892855 0.000000 1.360258 1.219149 5.459854 2.653614 2.615540 1.468035 3.135153 3.877053 3.085651 0.000000 4.415414 3.445003 6.441902 3.823205 2.512822 3.439607 4.323872 5.073830 1.340392 3.525006 0.000000 1.454256 2.670971 3.595765 5.005333 4.889565 3.678415 5.373342 6.058332 5.165091 2.396965 5.125107 0.000000 4.042886 3.855443 5.528604 4.418026 3.026588 3.567588 5.244705 5.514559 2.506629 3.598971 1.505222 4.714896 0.000000 5.598405 4.301662 6.870057 5.077969 3.894808 4.835702 5.261817 6.376622 2.485233 4.703810 1.505386 6.044023 2.539437 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0.4421904 0.1555450 0.1350096 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= 639 1.00D-06 EigRej= 5.14D-07 NBFU= 639 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= 658 657 658 658 658 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.638042670915 -965.638042671 1 9.613264663694e+02 -5.928562031167e+03 2.161180359651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. 14865 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 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= 4.57D-14 1.00D-09 XBig12= 2.31D+02 5.02D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.45D+01 1.37D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.32D-01 5.45D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.06D-03 2.94D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.82D-06 1.11D-04. 117 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.96D-09 3.55D-06. 34 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 6.31D-12 1.86D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 7.65D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 874 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.65 Bohr**3. 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3.80092 3.81276 3.81719 3.82721 3.84351 3.84767 3.85133 3.85749 3.87097 3.87862 3.89240 3.94872 3.99223 4.05013 4.08713 4.12559 4.19858 4.21523 4.26983 4.27952 4.30703 4.31270 4.34139 4.45110 4.54117 4.58038 4.61782 5.07763 5.11145 5.15277 5.22405 5.31283 5.41995 5.66111 5.73729 5.90771 23.65674 23.71833 23.78022 23.82133 23.83726 23.87044 23.87582 23.88266 23.91943 23.95254 23.95827 23.96467 23.98930 24.00021 24.00665 24.01163 24.20158 24.26684 24.27327 49.94081 50.01968 50.04070 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 0.105841 -0.289487 -0.445064 0.078049 0.096585 0.235930 -0.707086 -0.301351 -0.389755 -0.563284 0.511633 -0.351099 -0.835211 -0.577492 -0.171210 0.091867 1.083915 -0.274762 -0.579081 -0.884916 0.043665 -0.498926 0.195007 0.193991 0.161809 0.159604 0.154270 0.162124 0.157385 0.163564 0.149947 0.230284 0.168265 0.163208 0.173206 0.158065 0.161650 0.152858 0.250159 0.225549 0.199018 0.191021 0.179113 0.185231 0.196658 0.165617 0.160337 0.163299 -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 0.105841 -0.289487 -0.445064 0.078049 0.291592 0.429921 -0.231404 0.181722 -0.239808 -0.563284 0.511633 -0.120815 -0.330532 -0.104919 0.304498 0.091867 1.083915 -0.274762 -0.009929 -0.503027 0.209282 -0.175289 -0.00000 -6.34121310e-01 -2.46212651e+00 7.00498240e-01 3.56403409e+02 3.26760702e+01 3.66937974e+02 2.07028302e+00 -1.43580621e+00 2.92611221e+02 -4.0046 -0.0009 -0.0006 -0.0003 5.3307 8.9324 16.6865 24.7104 36.2290 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 14.8060 24.6526 36.1861 39.3509 66.1695 71.9246 82.4384 93.4046 106.5569 117.8388 125.2110 127.0827 141.4320 159.9547 170.3793 178.5432 187.3748 208.2366 236.9722 238.2019 277.2557 283.7964 296.2501 309.7360 334.3857 349.2378 365.1423 385.4921 404.5475 419.9324 452.0624 467.4548 499.9620 515.9020 531.3962 553.6949 583.5054 586.5764 591.5107 638.0816 666.1101 715.0576 741.8299 782.0265 799.8568 826.6627 836.5351 842.2153 869.1479 888.5288 900.1398 912.6245 943.3165 953.0610 966.2535 967.0677 976.0779 981.6584 1003.6268 1010.7303 1019.6765 1028.4715 1036.0883 1048.7796 1061.3640 1063.7766 1076.2473 1080.7165 1087.1132 1098.2876 1113.6198 1136.4721 1144.1200 1174.3019 1194.6582 1210.5741 1211.1638 1236.1488 1237.0582 1279.4549 1315.8227 1323.4506 1328.6434 1336.3038 1352.2604 1362.0311 1373.7481 1389.7390 1402.6795 1406.1943 1407.7275 1408.2054 1416.3397 1423.8804 1437.4280 1438.8696 1451.0352 1456.3159 1458.2909 1469.2157 1469.6068 1470.2414 1472.9510 1477.5598 1477.9751 1489.2486 1498.4409 1651.2192 1687.8493 1690.3894 1701.4727 1708.1887 3004.8614 3011.9613 3016.8277 3023.2047 3025.5727 3026.5677 3048.8360 3051.5817 3053.0858 3071.8367 3073.4376 3075.5593 3075.9826 3077.8934 3093.8218 3094.5277 3113.7138 3117.7513 3118.9036 3123.3162 3125.5365 3131.2982 3136.5902 3144.1928 3180.0570 3209.7117 4.2765 4.1746 3.8446 4.6247 3.5606 3.0383 4.0943 3.3964 1.4398 3.2924 2.2601 2.4166 2.0277 2.5779 1.5103 1.7463 1.3915 1.2085 1.8482 2.4802 1.6874 3.6310 2.3043 3.5407 3.2785 4.5577 3.4080 3.1477 3.2621 2.6581 3.1387 2.3074 2.9439 3.3934 2.2842 1.4688 3.2596 3.5509 3.2773 4.1732 3.6890 4.2765 3.5555 3.1270 3.5376 3.8017 3.2667 3.1638 1.9191 3.1467 2.7079 2.3421 1.3786 1.6367 1.5171 1.5919 1.5659 2.0544 1.2551 1.8177 1.9651 1.2007 1.8672 2.3058 2.0351 2.2184 1.6913 1.6071 1.8251 1.7022 2.0794 1.8751 2.0440 2.3700 1.4146 1.8036 1.9530 1.3087 1.9215 1.6372 1.3243 1.9569 1.7928 1.7258 1.4127 1.4112 1.7014 1.5706 1.2888 1.3539 1.6520 1.3645 1.2477 1.1158 1.1989 1.9306 1.0726 1.0454 1.1530 1.0496 1.0923 1.0456 1.0591 1.0748 1.0656 1.0669 1.2192 9.8927 4.9232 9.4327 9.4669 6.7828 1.0378 1.0409 1.0357 1.0600 1.0391 1.0410 1.0998 1.1005 1.0980 1.0652 1.0962 1.1024 1.0831 1.1015 1.1022 1.1008 1.0892 1.0962 1.1031 1.0606 1.1009 1.0888 1.0899 1.0954 1.0893 1.1156 0.0006 0.0015 0.0030 0.0042 0.0092 0.0093 0.0164 0.0175 0.0096 0.0269 0.0209 0.0230 0.0239 0.0389 0.0258 0.0328 0.0288 0.0309 0.0611 0.0829 0.0764 0.1723 0.1192 0.2001 0.2160 0.3275 0.2677 0.2756 0.3145 0.2762 0.3779 0.2971 0.4336 0.5321 0.3800 0.2653 0.6539 0.7198 0.6756 1.0011 0.9644 1.2883 1.1528 1.1267 1.3335 1.5307 1.3469 1.3222 0.8542 1.4637 1.2927 1.1493 0.7228 0.8759 0.8345 0.8772 0.8790 1.1664 0.7449 1.0941 1.2038 0.7483 1.1809 1.4943 1.3507 1.4791 1.1542 1.1059 1.2709 1.2097 1.5194 1.4269 1.5764 1.9256 1.1896 1.5573 1.6879 1.1782 1.7325 1.5790 1.3509 2.0195 1.8647 1.8157 1.5220 1.5425 1.8918 1.7872 1.4940 1.5773 1.9288 1.5943 1.4747 1.3329 1.4595 2.3550 1.3306 1.3063 1.4447 1.3349 1.3900 1.3316 1.3538 1.3825 1.3715 1.3941 1.6129 15.8919 8.2634 15.8803 16.1476 11.6608 5.5212 5.5635 5.5536 5.7081 5.6045 5.6180 6.0231 6.0381 6.0303 5.9220 6.1006 6.1436 6.0379 6.1484 6.2160 6.2109 6.2218 6.2780 6.3221 6.0956 6.3362 6.2900 6.3179 6.3804 6.4904 6.7719 0.7563 1.9685 1.0991 3.1166 1.2389 1.2579 6.0388 8.8446 0.2959 1.7398 1.8887 1.4388 0.4485 3.0658 0.3341 0.7401 1.8078 0.1876 3.0146 3.5818 6.8774 0.9202 4.7550 0.7231 8.9668 17.1078 6.2103 9.9270 1.8568 6.6722 3.8610 7.7099 3.2062 0.8030 7.0259 25.3942 1.6116 2.7751 8.0789 21.9555 3.0619 11.7073 14.4856 16.7642 36.4142 64.7296 1.9119 7.9090 0.9768 26.7765 29.4797 10.2067 103.1526 88.5918 4.2879 5.4755 16.7315 29.5226 16.6784 38.4275 47.1455 41.5182 1.0500 48.6805 25.8583 42.4446 8.7680 33.7724 491.7824 2.8419 33.7265 362.3702 109.5784 204.1952 12.1274 17.3372 44.6148 56.7211 7.0276 3.6383 7.0515 73.1483 11.8054 8.4183 70.9789 20.2312 41.9735 43.7001 5.9733 4.3790 106.1250 26.7342 9.3793 13.5328 13.2659 167.0919 30.0169 4.1511 6.1577 10.7000 58.4337 0.6314 22.4945 14.8942 18.3230 24.5481 4.1124 1147.7508 203.8156 464.4962 76.8785 37.8787 41.1622 67.8001 43.8965 28.6277 8.6522 70.9759 22.4438 11.3846 51.3655 7.3684 5.9420 1.5928 21.9740 106.4464 48.0035 43.8076 11.7077 35.6593 0.7057 18.5766 19.3339 31.1378 20.2870 21.6817 7.0905 17.6345 -0.01 -0.06 -0.03 -0.00 -0.06 -0.04 -0.08 0.00 -0.08 -0.04 0.01 -0.04 0.03 -0.01 -0.01 -0.01 -0.06 -0.05 -0.06 0.06 -0.03 -0.08 0.01 -0.06 0.09 0.02 0.02 -0.01 -0.06 -0.04 0.13 -0.02 0.08 -0.01 -0.06 -0.03 0.11 -0.10 0.12 0.21 0.02 0.11 -0.04 -0.06 -0.09 -0.00 -0.02 0.01 -0.03 0.01 0.00 -0.05 -0.01 -0.06 0.03 -0.01 0.07 -0.03 0.06 0.04 -0.07 0.15 0.05 -0.09 0.19 0.04 0.04 -0.03 -0.01 -0.02 -0.10 -0.06 -0.10 0.06 -0.05 -0.06 0.10 -0.01 -0.04 0.07 -0.02 -0.13 0.01 -0.08 -0.06 -0.03 -0.06 -0.08 0.06 -0.04 0.11 0.07 -0.00 0.02 -0.11 -0.03 0.14 -0.10 0.17 0.07 -0.13 0.08 0.10 -0.13 0.15 0.24 0.01 0.15 0.21 0.01 0.13 0.22 0.08 0.08 -0.07 -0.04 -0.12 -0.03 -0.10 -0.11 0.01 -0.00 0.05 0.07 -0.05 0.07 0.03 0.02 0.11 -0.04 0.05 0.00 -0.01 0.04 0.10 -0.07 0.19 0.08 -0.11 0.26 0.05 -0.08 0.15 0.01 -0.03 0.00 0.06 0.01 0.06 0.04 0.09 -0.06 -0.09 -0.04 -0.00 -0.07 -0.07 -0.02 -0.03 -0.05 0.00 -0.01 0.01 0.04 -0.10 -0.06 -0.03 -0.13 -0.07 -0.01 0.00 -0.02 0.03 0.03 -0.06 -0.01 0.03 -0.01 -0.00 0.08 -0.06 -0.03 0.03 -0.06 0.00 0.06 0.02 -0.01 0.09 -0.02 -0.03 0.07 0.03 -0.05 -0.01 0.05 -0.04 -0.01 -0.06 -0.03 0.12 0.05 -0.08 -0.08 0.14 0.08 -0.08 0.19 0.21 -0.01 -0.11 -0.06 -0.03 -0.08 -0.02 -0.00 0.04 0.06 -0.12 0.01 0.03 -0.13 0.02 0.06 -0.06 -0.04 -0.02 -0.15 -0.10 -0.06 -0.11 -0.07 -0.04 -0.17 -0.07 0.01 0.01 -0.00 0.01 0.07 -0.05 -0.05 0.03 -0.08 -0.04 0.03 -0.05 -0.03 0.03 -0.06 0.02 0.07 -0.06 -0.02 0.08 -0.06 0.02 0.05 0.09 -0.02 0.15 -0.05 0.02 0.12 -0.05 0.02 0.15 -0.10 -0.05 0.14 -0.06 -0.06 0.10 0.06 -0.14 -0.22 -0.03 -0.15 -0.02 0.16 0.08 -0.14 0.26 0.31 -0.01 0.18 0.21 0.05 0.02 0.02 -0.05 -0.00 0.08 0.01 0.07 -0.08 0.06 0.05 -0.00 0.02 0.03 -0.01 0.04 0.04 0.04 0.00 0.03 0.01 0.03 0.10 -0.03 0.00 -0.04 -0.01 0.07 0.02 0.05 -0.01 -0.05 0.00 0.03 0.02 -0.01 -0.07 0.02 0.02 -0.06 -0.12 -0.00 0.07 0.06 -0.01 -0.07 -0.00 -0.05 -0.08 0.01 -0.08 -0.02 0.05 -0.06 -0.00 -0.05 -0.06 -0.12 -0.01 -0.11 0.05 -0.10 0.05 0.08 -0.16 0.22 0.04 0.04 -0.03 0.04 0.07 0.04 -0.01 0.05 0.03 0.00 0.04 -0.02 0.04 0.00 0.03 0.04 0.13 -0.02 -0.02 0.12 -0.04 -0.00 0.10 -0.07 0.02 -0.09 -0.02 0.13 -0.01 0.00 -0.07 -0.02 0.00 -0.13 0.04 0.03 -0.05 0.08 0.05 -0.06 -0.17 0.03 0.02 -0.09 -0.02 0.10 -0.16 -0.02 0.13 0.04 0.02 -0.11 0.13 -0.01 -0.09 -0.13 -0.08 -0.19 0.02 -0.02 -0.17 -0.07 -0.10 -0.04 0.05 -0.18 -0.02 -0.03 -0.19 0.17 -0.12 0.03 0.14 -0.23 0.33 0.07 -0.14 0.25 -0.03 -0.01 -0.06 -0.02 -0.02 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Gaussian 16 7-Oct-2024 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 CONF173 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 1840.4532577055 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 -0.0517932704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.255330 0.000000 4.617261 5.521049 0.000000 3.740003 3.139914 7.996693 0.000000 3.652250 3.116610 7.334222 1.496661 0.000000 2.323026 2.415155 6.573966 1.533827 1.554404 0.000000 4.380094 3.074078 8.488200 1.516003 2.614764 2.649818 0.000000 4.690949 4.549091 9.118721 1.518694 2.577432 2.565908 2.531139 0.000000 4.230435 3.065567 7.170572 2.624656 1.490160 2.669557 3.076413 3.892855 0.000000 1.360258 1.219149 5.459854 2.653614 2.615540 1.468035 3.135153 3.877053 3.085651 0.000000 4.415414 3.445003 6.441902 3.823205 2.512822 3.439607 4.323872 5.073830 1.340392 3.525006 0.000000 1.454256 2.670971 3.595765 5.005333 4.889565 3.678415 5.373342 6.058332 5.165091 2.396965 5.125107 0.000000 4.042886 3.855443 5.528604 4.418026 3.026588 3.567588 5.244705 5.514559 2.506629 3.598971 1.505222 4.714896 0.000000 5.598405 4.301662 6.870057 5.077969 3.894808 4.835702 5.261817 6.376622 2.485233 4.703810 1.505386 6.044023 2.539437 0.000000 2.490305 3.096879 2.438192 5.710935 5.225452 4.374781 6.081881 6.918093 5.129644 3.109702 4.704647 1.530355 4.146459 5.360329 0.000000 2.385249 4.132963 3.482012 6.081937 6.015633 4.687256 6.594977 6.905017 6.474119 3.648857 6.398705 1.510739 5.750548 7.377367 2.418357 0.000000 3.387087 4.987524 2.406359 7.121669 6.833696 5.660707 7.677987 8.007270 7.126375 4.605253 6.805379 2.370094 5.968940 7.641265 2.428926 1.350337 0.000000 3.478187 4.569475 1.229292 7.004051 6.490596 5.569870 7.492291 8.085857 6.487609 4.418359 5.953871 2.402435 5.128941 6.581787 1.515539 2.303568 1.468279 0.000000 2.957526 4.836501 4.889303 6.238371 6.457436 4.971435 6.773435 6.785607 7.180853 4.188877 7.328620 2.598471 6.746156 8.444549 3.833917 1.485313 2.548957 3.757104 0.000000 4.742206 6.472385 3.003788 8.453813 8.165415 6.973078 9.082928 9.219345 8.525003 6.023969 8.158413 3.833003 7.191950 8.991712 3.860039 2.561111 1.496770 2.596992 3.188115 0.000000 5.190012 7.164170 3.778485 8.705856 8.322295 7.195127 9.551336 9.305385 8.812785 6.507378 8.421790 4.648613 7.276445 9.364633 4.688283 3.384239 2.534218 3.492129 3.756575 1.511409 0.000000 4.723294 6.807302 4.143838 7.950903 7.490184 6.448913 8.952880 8.447258 8.080833 5.993039 7.718540 4.550825 6.499279 8.772757 4.647033 3.485483 2.947818 3.735825 3.813659 2.540304 1.331955 0.000000 4.209717 4.093424 7.735898 2.190250 1.086971 2.185716 3.508090 2.682655 2.179330 3.418874 2.918870 5.524087 3.111149 4.327560 5.819035 6.488842 7.239311 6.943873 6.874959 8.471365 8.435962 7.469844 0.000000 2.386283 3.287903 6.637226 2.227424 2.237756 1.082124 3.526646 2.663119 3.519844 2.139933 4.147263 3.840374 3.937538 5.615510 4.644427 4.529568 5.500218 5.614861 4.624356 6.670461 6.699217 5.839975 2.391330 0.000000 4.475386 3.375666 8.741202 2.152932 3.481911 3.083705 1.094200 2.784366 4.089345 3.403195 5.280854 5.388978 6.085742 6.234439 6.315767 6.494910 7.681789 7.667332 6.475319 9.042081 9.570301 9.049235 4.326451 3.805985 0.000000 5.432028 4.055135 9.464796 2.142477 3.095608 3.529579 1.094682 2.757841 3.405658 4.166290 4.716464 6.443965 5.795357 5.513522 7.076907 7.679202 8.744242 8.508006 7.850941 10.152588 10.586949 9.940847 3.833899 4.348517 1.768546 0.000000 4.204734 2.423571 7.910769 2.185578 2.791401 2.856038 1.087595 3.491149 2.761354 2.881216 3.847775 4.979647 4.879886 4.591366 5.506090 6.336728 7.326828 6.980628 6.717177 8.785266 9.373451 8.868797 3.832013 3.885270 1.766458 1.768956 0.000000 4.803577 4.798283 9.384835 2.162408 3.461217 3.024146 2.787567 1.094518 4.754762 4.126407 5.932678 6.103698 6.335777 7.228176 7.158145 6.833867 8.035634 8.277945 6.505334 9.199615 9.336183 8.554009 3.679293 3.017988 2.593351 3.109067 3.797551 0.000000 4.712918 4.993280 9.002383 2.174787 2.712545 2.691885 3.484602 1.092800 4.156048 4.122425 5.168905 6.151946 5.342547 6.569236 6.966817 6.847171 7.874885 8.004344 6.706498 8.991793 8.904557 7.938148 2.414257 2.397642 3.785964 3.762771 4.336805 1.772869 0.000000 5.690081 5.275521 10.035115 2.154240 3.060149 3.468914 2.783720 1.094849 4.158362 4.757817 5.409388 7.032723 6.032273 6.585711 7.812225 7.951803 9.037184 9.037491 7.866804 10.275327 10.361111 9.479969 3.080422 3.677730 3.142280 2.559762 3.782697 1.771087 1.771058 0.000000 4.972709 3.410141 7.945210 2.867478 2.201009 3.350409 2.813385 4.115799 1.087257 3.700148 2.089965 5.827236 3.480630 2.667109 5.828828 7.213745 7.921075 7.260461 7.885608 9.360901 9.746931 9.071499 2.944728 4.298673 3.878454 2.876890 2.394018 4.930979 4.598776 4.166067 0.000000 2.071905 2.505569 4.270474 5.080036 5.201080 3.978325 5.145920 6.176831 5.411642 2.594519 5.519930 1.092194 5.379123 6.332833 2.194586 2.152758 3.085623 3.138406 2.911114 4.479222 5.475170 5.511752 5.980135 4.311035 5.016907 6.218570 4.681065 6.107790 6.447656 7.107999 5.895974 0.000000 3.961961 3.826344 4.580809 5.108336 3.849736 4.090031 5.795121 6.305730 3.248497 3.724708 2.145925 4.295574 1.095809 2.751974 3.422909 5.304105 5.333716 4.315609 6.472789 6.541967 6.738326 6.111694 4.084642 4.470039 6.552018 6.445572 5.284320 7.029977 6.181236 6.902911 4.129177 4.984889 0.000000 3.366310 3.675969 5.469748 3.909780 2.608673 2.862980 4.960991 4.856665 2.674020 3.086833 2.177028 4.259918 1.090343 3.491285 3.982564 5.159000 5.498398 4.902810 5.999974 6.685879 6.663156 5.786613 2.561745 3.008408 5.702725 5.601761 4.774717 5.621883 4.559771 5.499093 3.753458 5.010502 1.772137 0.000000 5.029902 4.944324 6.124570 5.188350 3.716582 4.448466 6.093612 6.132877 3.195234 4.648773 2.148145 5.710222 1.096692 2.840924 5.059749 6.635894 6.741018 5.875943 7.626192 7.853142 7.784769 6.927174 3.527168 4.695796 6.989011 6.529587 5.792631 7.033546 5.842141 6.553312 4.101794 6.431645 1.755948 1.772788 0.000000 5.502450 4.206124 6.140663 5.638147 4.534230 5.192979 5.738725 7.028634 3.200404 4.749568 2.150437 5.682407 2.806172 1.096414 4.798309 7.004742 7.140475 5.961804 8.191366 8.473414 8.958796 8.501886 5.062859 5.972786 6.613028 6.123333 4.938612 7.792231 7.238500 7.348200 3.421130 5.944344 2.570636 3.782072 3.224614 0.000000 6.395340 5.311422 7.342426 5.833970 4.527951 5.589682 6.154862 7.011615 3.215971 5.590801 2.152715 6.871020 2.799251 1.096465 6.091164 8.119837 8.280263 7.179301 9.212890 9.554794 9.807582 9.151458 4.732315 6.258247 7.166840 6.326703 5.573924 7.937785 7.087831 7.158411 3.452028 7.260488 3.069564 3.825297 2.660332 1.757098 0.000000 6.120936 4.503147 7.705982 5.090123 4.110902 5.145560 5.001498 6.386784 2.621619 5.059252 2.167202 6.588038 3.487622 1.092408 6.034967 8.001642 8.374794 7.354306 8.999347 9.777556 10.230167 9.663861 4.651293 6.035895 5.990065 5.086151 4.287717 7.217868 6.731962 6.457017 2.336224 6.720187 3.768322 4.327360 3.826977 1.775849 1.775475 0.000000 2.517442 3.029042 2.803857 5.301303 4.566703 3.956355 5.831278 6.517631 4.392011 2.918259 3.812600 2.178751 3.096914 4.524428 1.092743 3.119461 3.126757 2.142513 4.453204 4.476949 5.017822 4.715949 5.059951 4.232738 6.236910 6.757103 5.283951 6.912440 6.485635 7.358896 5.192062 2.961836 2.356722 2.993822 3.975494 4.045683 5.167011 5.307133 0.000000 3.239279 3.125404 2.762121 6.072513 5.621998 4.903282 6.197512 7.397960 5.286397 3.536299 4.829262 2.205746 4.527922 5.215421 1.090985 3.223592 3.204818 2.156066 4.592873 4.569943 5.567883 5.658294 6.337330 5.360156 6.437597 7.150170 5.464448 7.640115 7.578076 8.220886 5.825336 2.385826 3.729923 4.582977 5.456676 4.504209 6.010118 5.782422 1.766024 0.000000 2.707359 4.766130 5.442858 5.616301 5.869078 4.373874 6.325780 5.988932 6.771417 3.895590 7.019143 2.912357 6.421124 8.263441 4.200013 2.121871 3.215346 4.297866 1.095134 3.876623 4.088507 3.788541 6.173008 3.847614 6.053287 7.366743 6.422060 5.708839 5.809639 7.082060 7.516605 3.355055 6.315751 5.556526 7.255395 8.148832 8.992222 8.818441 4.584285 5.062692 0.000000 3.239219 4.731646 5.515109 6.194761 6.624820 5.102429 6.507959 6.751602 7.329608 4.248342 7.608953 2.827940 7.228070 8.680717 4.212344 2.128044 3.284519 4.355535 1.095209 3.999648 4.758613 4.902371 7.164755 4.899429 6.063141 7.581139 6.445333 6.346145 6.832701 7.801342 7.908569 2.714614 6.978915 6.530606 8.183194 8.425242 9.535497 9.119302 4.933086 4.775265 1.756663 0.000000 3.975370 5.899544 5.132987 7.269122 7.457041 5.985010 7.846530 7.734709 8.196123 5.249009 8.279519 3.523210 7.585925 9.384171 4.562220 2.149437 2.731078 4.143364 1.090030 2.812373 3.269983 3.552822 7.804170 5.547636 7.527095 8.918636 7.806796 7.424540 7.581179 8.824292 8.935354 3.861568 7.262215 6.827023 8.405118 9.093490 10.109383 9.987766 5.209194 5.327388 1.773746 1.782999 0.000000 5.497021 7.010747 2.661442 9.218389 8.838880 7.735809 9.787120 10.081432 9.044872 6.700077 8.550935 4.445450 7.571278 9.232323 4.144915 3.378524 2.122639 2.697682 4.181299 1.095681 2.128128 3.256328 9.171633 7.518777 9.793420 10.848543 9.393367 10.111584 9.879176 11.115708 9.861692 5.033380 6.799900 7.198888 8.187194 8.608716 9.755297 10.039695 4.777581 4.679661 4.926336 4.894320 3.832014 0.000000 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4.698848 3.518536 2.106412 1.084939 7.838158 6.326569 9.742785 10.563452 9.608088 9.001187 8.244419 9.873899 9.684676 6.519905 6.691073 6.239757 7.282825 9.175466 9.662782 10.298917 5.574329 6.653949 4.519700 5.790811 4.372081 4.141846 4.104636 2.421308 0.000000 3.728290 5.814586 3.899764 6.885045 6.405842 5.377821 7.901275 7.423870 7.010306 4.958214 6.695723 3.734447 5.521061 7.804276 3.895138 2.903436 2.641931 3.284860 3.363511 2.824237 2.119437 1.085689 6.407229 4.793029 8.039892 8.877923 7.823521 7.576644 6.940572 8.448094 8.000368 4.752289 5.200610 4.764327 6.012148 7.589720 8.218819 8.669774 3.856135 4.961076 3.193196 4.435366 3.419173 3.622843 3.541323 3.074382 1.849878 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:.1973,-.8683,-.2285;-1.4006,-.0652,-1.6026;3.4404,2.3961,-.6086;-3.4444,-1.5832,.2353;-3.2178,-.2722,.9209;-1.9993,-1.131,.4803;-4.0127,-1.627,-1.1694;-3.8892,-2.7547,1.0933;-3.5427,1.039,.292;-1.0992,-.6371,-.5689;-2.8967,2.1891,.5299;1.2126,-.3749,-1.1453;-1.6966,2.2939,1.4324;-3.3252,3.4815,-.1123;1.4013,1.142,-1.0714;2.5324,-.964,-.7054;3.4622,-.0075,-.4959;2.8617,1.3159,-.7055;2.6846,-2.4341,-.558;4.8867,-.1809,-.0705;5.0894,-.3323,1.4196;4.1345,-.428,2.3433;-3.3264,-.2943,2.0023;-1.4806,-1.635,1.2852;-3.6926,-2.5425,-1.676;-5.1061,-1.6391,-1.1159;-3.7099,-.7791,-1.7796;-3.5823,-3.7028,.6406;-3.4669,-2.7025,2.0998;-4.9805,-2.76,1.1819;-4.3871,1.051,-.3928;.956,-.7163,-2.1505;-.8668,2.7762,.9037;-1.3529,1.3264,1.7994;-1.9247,2.929,2.2969;-2.5136,3.8944,-.7229;-3.5557,4.235,.6502;-4.2047,3.353,-.7474;.7768,1.5808,-.2894;1.1772,1.6549,-2.0078;2.0401,-2.7927,.2516;2.3539,-2.9418,-1.4704;3.7121,-2.7224,-.3363;5.4677,.683,-.4121;5.3257,-1.0527,-.5691;6.1324,-.3718,1.7273;4.3834,-.5416,3.3931;3.0795,-.3968,2.089; 0.4421904 0.1555450 0.1350096 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= 639 1.00D-06 EigRej= 5.14D-07 NBFU= 639 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= 658 657 658 658 658 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.638042670808 -965.638042671 1 9.613264662744e+02 -5.928562027204e+03 2.161180355784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT860.700S Mon Oct 7 21:07:32 2024 -19.17334 -19.12144 -19.11902 -10.31085 -10.26666 -10.24312 -10.20816 -10.19611 -10.18698 -10.18630 -10.18573 -10.17836 -10.17782 -10.17682 -10.17595 -10.16805 -10.15936 -10.15862 -10.15605 -10.15516 -10.15479 -10.15371 -1.11299 -1.04954 -1.02741 -0.88334 -0.87232 -0.80642 -0.80238 -0.76038 -0.74709 -0.73102 -0.70832 -0.69098 -0.68685 -0.67843 -0.67298 -0.63329 -0.58008 -0.56557 -0.56039 -0.55016 -0.52598 -0.51317 -0.50206 -0.49227 -0.47823 -0.47505 -0.46638 -0.46503 -0.46019 -0.44873 -0.44519 -0.43216 -0.42874 -0.42535 -0.41992 -0.41391 -0.40902 -0.40200 -0.39817 -0.39164 -0.39046 -0.38388 -0.38187 -0.37768 -0.37650 -0.36638 -0.36277 -0.36140 -0.35635 -0.34994 -0.34144 -0.33003 -0.32076 -0.29915 -0.29130 -0.28460 -0.26975 -0.26680 -0.26365 -0.23398 -0.06202 -0.02045 0.00084 0.00241 0.01171 0.01385 0.01818 0.02163 0.02364 0.03155 0.03461 0.03899 0.04094 0.04323 0.04826 0.04939 0.05265 0.05572 0.06020 0.06486 0.06676 0.07130 0.07235 0.07275 0.07658 0.08183 0.08615 0.08799 0.09075 0.09489 0.09963 0.10152 0.10324 0.10474 0.10993 0.11282 0.12010 0.12082 0.12447 0.12596 0.13035 0.13436 0.13553 0.13926 0.14229 0.14374 0.14448 0.14595 0.14838 0.15217 0.15840 0.15984 0.16380 0.16614 0.16932 0.17055 0.17310 0.17542 0.18164 0.18618 0.18857 0.19250 0.19366 0.19540 0.19913 0.20052 0.20151 0.20401 0.20506 0.20635 0.20928 0.21500 0.21642 0.21831 0.22113 0.22204 0.22494 0.22557 0.22949 0.23424 0.23717 0.23852 0.24092 0.24269 0.24614 0.24879 0.25235 0.25373 0.25669 0.26249 0.26514 0.26671 0.26839 0.27013 0.27332 0.27749 0.27860 0.28353 0.28486 0.28870 0.28989 0.29672 0.29820 0.30100 0.30337 0.30658 0.30881 0.31709 0.32206 0.32434 0.32567 0.33277 0.33360 0.33827 0.34066 0.34558 0.34858 0.34942 0.35771 0.36034 0.36748 0.36955 0.37627 0.38203 0.38493 0.39062 0.39636 0.40007 0.40061 0.40487 0.41619 0.42165 0.42723 0.43693 0.44249 0.44579 0.45333 0.45554 0.45879 0.46351 0.47163 0.47800 0.48317 0.49045 0.49699 0.50071 0.50534 0.51977 0.52253 0.52705 0.53723 0.54003 0.54349 0.55333 0.56130 0.56514 0.57205 0.57823 0.57948 0.58255 0.58932 0.59378 0.59500 0.59976 0.60567 0.61312 0.62176 0.62602 0.63162 0.63444 0.63799 0.64218 0.64461 0.64648 0.65501 0.66117 0.66486 0.66846 0.67407 0.67593 0.67816 0.68442 0.68786 0.69262 0.69479 0.69645 0.70057 0.71000 0.71339 0.71530 0.71804 0.72229 0.72563 0.72616 0.73500 0.73836 0.74165 0.74745 0.75048 0.75246 0.75971 0.76950 0.77181 0.77431 0.78325 0.78718 0.79323 0.80094 0.80236 0.80631 0.81388 0.81550 0.82381 0.83340 0.84293 0.85311 0.85886 0.86202 0.87106 0.87795 0.89130 0.90101 0.91201 0.92245 0.93951 0.94490 0.94716 0.95645 0.96038 0.97535 0.98793 1.00206 1.00849 1.01768 1.02810 1.03902 1.05109 1.06962 1.07214 1.10115 1.10405 1.10526 1.11531 1.12320 1.13341 1.14670 1.15523 1.16068 1.16344 1.16753 1.17465 1.20719 1.21084 1.22346 1.23667 1.25403 1.25702 1.27758 1.29060 1.30149 1.30912 1.31702 1.32889 1.34130 1.35061 1.36090 1.37318 1.38787 1.39933 1.40448 1.41582 1.43051 1.43746 1.43977 1.44744 1.44879 1.46091 1.46295 1.46638 1.47523 1.47737 1.48405 1.48577 1.49469 1.50581 1.50836 1.51253 1.52340 1.52662 1.52845 1.53630 1.54956 1.55280 1.56461 1.56773 1.58155 1.58580 1.59332 1.59725 1.60377 1.62057 1.62282 1.62473 1.62836 1.63361 1.64432 1.65266 1.65500 1.65785 1.65980 1.66516 1.67117 1.68094 1.69066 1.69261 1.70286 1.70543 1.70775 1.71643 1.72103 1.73059 1.73747 1.74559 1.74940 1.75422 1.76758 1.77240 1.77946 1.78189 1.79291 1.80082 1.80867 1.82130 1.82385 1.83104 1.83578 1.85099 1.85738 1.86265 1.86760 1.87705 1.89014 1.89391 1.90152 1.90960 1.91742 1.92466 1.94058 1.95092 1.95709 1.97153 1.97883 1.99161 2.00253 2.00903 2.01169 2.02866 2.03874 2.05419 2.06791 2.07151 2.08110 2.09310 2.09896 2.10372 2.11842 2.12242 2.13342 2.14671 2.15503 2.16728 2.17621 2.17906 2.19297 2.19443 2.20508 2.21745 2.22195 2.23327 2.24129 2.25497 2.26249 2.28233 2.30191 2.30341 2.33765 2.34987 2.37061 2.37526 2.39191 2.39825 2.43056 2.43824 2.45122 2.45757 2.46306 2.47219 2.47511 2.48958 2.49562 2.50205 2.51394 2.51583 2.52742 2.53044 2.53520 2.54034 2.54178 2.55296 2.55409 2.56375 2.56577 2.57496 2.58731 2.58787 2.60103 2.60943 2.61857 2.62375 2.63359 2.64189 2.64671 2.66275 2.66628 2.67506 2.67814 2.68437 2.68563 2.69225 2.70832 2.73070 2.73199 2.75321 2.75956 2.76577 2.77191 2.77771 2.78377 2.78891 2.80454 2.81253 2.82424 2.82860 2.83979 2.85354 2.86705 2.87825 2.88231 2.88487 2.89799 2.90994 2.91364 2.92474 2.93294 2.93856 2.95101 2.96612 2.97142 2.98092 2.99052 3.01019 3.02384 3.02971 3.05469 3.07253 3.09841 3.10497 3.11159 3.12939 3.13762 3.14750 3.17405 3.17768 3.18263 3.19212 3.21478 3.22818 3.24155 3.25285 3.27415 3.29849 3.32050 3.33844 3.34962 3.37840 3.38491 3.46793 3.49625 3.53040 3.54786 3.59797 3.61308 3.62533 3.67788 3.68221 3.71756 3.76949 3.77864 3.79134 3.80092 3.81276 3.81719 3.82721 3.84351 3.84767 3.85133 3.85749 3.87097 3.87862 3.89240 3.94872 3.99223 4.05013 4.08713 4.12559 4.19858 4.21523 4.26983 4.27952 4.30703 4.31270 4.34139 4.45110 4.54117 4.58038 4.61782 5.07763 5.11145 5.15277 5.22405 5.31283 5.41995 5.66111 5.73729 5.90771 23.65674 23.71833 23.78022 23.82133 23.83726 23.87044 23.87582 23.88266 23.91943 23.95254 23.95827 23.96467 23.98930 24.00021 24.00665 24.01163 24.20158 24.26684 24.27327 49.94081 50.01968 50.04070 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 0.105841 -0.289487 -0.445063 0.078048 0.096584 0.235930 -0.707086 -0.301351 -0.389755 -0.563284 0.511633 -0.351099 -0.835211 -0.577492 -0.171210 0.091867 1.083914 -0.274762 -0.579081 -0.884916 0.043665 -0.498926 0.195008 0.193991 0.161809 0.159604 0.154270 0.162124 0.157385 0.163564 0.149947 0.230284 0.168265 0.163208 0.173206 0.158065 0.161650 0.152858 0.250159 0.225549 0.199018 0.191021 0.179113 0.185231 0.196658 0.165617 0.160337 0.163299 -0.00000 -1.6118 -6.2581 1.7805 6.7031 -131.8665 -137.9116 -133.8875 -17.9121 -7.5253 3.4109 2.6887 -3.3564 0.6677 -17.9121 -7.5253 3.4109 4.7165 -37.7419 4.2430 -58.8029 -94.9265 2.7450 10.8380 -6.0970 -1.4189 13.1493 -7813.0168 -2524.7866 -1048.7687 -220.5913 55.7737 -152.0325 49.4902 -26.1136 -9.4146 -1922.7149 -1551.3371 -586.5130 19.2580 -11.2914 -5.4027 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction CONF173 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6380427 RMSD=4.796e-09 Dipole=0.9158764,1.3484127,2.0731179 Quadrupole=1.5717407,0.1118247,-1.6835654,-13.5848553,-5.7465572,0.2950403 PG=C01 [X(C19H26O3)] 0 -0.1267247317 0.7745375658 0.4809468869 0 1.1805945051 1.2047433033 -1.3057685857 0 -3.6262686124 -1.5050397354 -1.4877627261 0 3.5865239622 1.1571288177 0.711233202 0 3.3680250407 -0.2778872806 0.3465666336 0 2.1651305075 0.5895926962 0.8120726499 0 3.9381372119 2.1755556168 -0.3552756422 0 4.2425750827 1.4476523911 2.0497485997 0 3.4948645153 -0.7890264436 -1.0474298272 0 1.0824594858 0.9015485619 -0.1290079566 0 2.807494546 -1.8216404193 -1.5552500047 0 -1.3029541871 0.9907847709 -0.3464481379 0 1.7528868194 -2.5725880182 -0.7874129656 0 3.0357774188 -2.3049037705 -2.962563406 0 -1.5918938458 -0.1750573903 -1.2947693797 0 -2.4931894368 1.0557987527 0.5816928909 0 -3.4500111749 0.1698223515 0.2310553714 0 -2.9892798736 -0.6228660772 -0.9157725341 0 -2.5103977791 2.0198450597 1.711503534 0 -4.776925949 -0.0635772386 0.8830844635 0 -4.7404660853 -0.9800947577 2.0843437082 0 -3.6526980431 -1.4940011464 2.6559764257 0 3.6398770481 -0.9944806545 1.1173424585 0 1.8131551611 0.3824634486 1.8141723134 0 3.6149519369 3.1733048921 -0.0433135636 0 5.0247784054 2.20125177 -0.4851937656 0 3.4838064355 1.9588811009 -1.319381177 0 3.9429882636 2.4329707302 2.4203761496 0 3.9742556328 0.7019933585 2.8022171611 0 5.3319773308 1.4443369765 1.940726863 0 4.222965463 -0.2891793265 -1.6815825023 0 -1.1760243338 1.9383827093 -0.8744966045 0 0.8188974096 -2.6040861347 -1.3596614582 0 1.5421364032 -2.1343113185 0.1884690577 0 2.0603608423 -3.6146247092 -0.6379038162 0 2.112585229 -2.2289381193 -3.5491376187 0 3.3213527849 -3.3635180894 -2.9668968881 0 3.8165206732 -1.734794964 -3.4712582294 0 -0.8912938047 -0.9982327792 -1.1346751281 0 -1.550792424 0.100943709 -2.3494644614 0 -1.726068918 1.7602636841 2.4303661869 0 -2.2839431321 3.0288912859 1.3509099718 0 -3.4681350583 2.0285901778 2.231915702 0 -5.4660371893 -0.4888322227 0.1449789843 0 -5.219238496 0.8909967994 1.1902046242 0 -5.7191575825 -1.2121373747 2.4995759565 0 -3.7311385297 -2.139853251 3.5242015341 0 -2.6534678972 -1.2917232209 2.2826900957 Gaussian 16 7-Oct-2024 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:-.1267,.7745,.4809;1.1806,1.2047,-1.3058;-3.6263,-1.505,-1.4878;3.5865,1.1571,.7112;3.368,-.2779,.3466;2.1651,.5896,.8121;3.9381,2.1756,-.3553;4.2426,1.4477,2.0497;3.4949,-.789,-1.0474;1.0825,.9015,-.129;2.8075,-1.8216,-1.5553;-1.303,.9908,-.3464;1.7529,-2.5726,-.7874;3.0358,-2.3049,-2.9626;-1.5919,-.1751,-1.2948;-2.4932,1.0558,.5817;-3.45,.1698,.2311;-2.9893,-.6229,-.9158;-2.5104,2.0198,1.7115;-4.7769,-.0636,.8831;-4.7405,-.9801,2.0843;-3.6527,-1.494,2.656;3.6399,-.9945,1.1173;1.8132,.3825,1.8142;3.615,3.1733,-.0433;5.0248,2.2013,-.4852;3.4838,1.9589,-1.3194;3.943,2.433,2.4204;3.9743,.702,2.8022;5.332,1.4443,1.9407;4.223,-.2892,-1.6816;-1.176,1.9384,-.8745;.8189,-2.6041,-1.3597;1.5421,-2.1343,.1885;2.0604,-3.6146,-.6379;2.1126,-2.2289,-3.5491;3.3214,-3.3635,-2.9669;3.8165,-1.7348,-3.4713;-.8913,-.9982,-1.1347;-1.5508,.1009,-2.3495;-1.7261,1.7603,2.4304;-2.2839,3.0289,1.3509;-3.4681,2.0286,2.2319;-5.466,-.4888,.145;-5.2192,.891,1.1902;-5.7192,-1.2121,2.4996;-3.7311,-2.1399,3.5242;-2.6535,-1.2917,2.2827; 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 CONF173 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 1840.4532577055 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 -0.0517932704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.255330 0.000000 4.617261 5.521049 0.000000 3.740003 3.139914 7.996693 0.000000 3.652250 3.116610 7.334222 1.496661 0.000000 2.323026 2.415155 6.573966 1.533827 1.554404 0.000000 4.380094 3.074078 8.488200 1.516003 2.614764 2.649818 0.000000 4.690949 4.549091 9.118721 1.518694 2.577432 2.565908 2.531139 0.000000 4.230435 3.065567 7.170572 2.624656 1.490160 2.669557 3.076413 3.892855 0.000000 1.360258 1.219149 5.459854 2.653614 2.615540 1.468035 3.135153 3.877053 3.085651 0.000000 4.415414 3.445003 6.441902 3.823205 2.512822 3.439607 4.323872 5.073830 1.340392 3.525006 0.000000 1.454256 2.670971 3.595765 5.005333 4.889565 3.678415 5.373342 6.058332 5.165091 2.396965 5.125107 0.000000 4.042886 3.855443 5.528604 4.418026 3.026588 3.567588 5.244705 5.514559 2.506629 3.598971 1.505222 4.714896 0.000000 5.598405 4.301662 6.870057 5.077969 3.894808 4.835702 5.261817 6.376622 2.485233 4.703810 1.505386 6.044023 2.539437 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10.035115 2.154240 3.060149 3.468914 2.783720 1.094849 4.158362 4.757817 5.409388 7.032723 6.032273 6.585711 7.812225 7.951803 9.037184 9.037491 7.866804 10.275327 10.361111 9.479969 3.080422 3.677730 3.142280 2.559762 3.782697 1.771087 1.771058 0.000000 4.972709 3.410141 7.945210 2.867478 2.201009 3.350409 2.813385 4.115799 1.087257 3.700148 2.089965 5.827236 3.480630 2.667109 5.828828 7.213745 7.921075 7.260461 7.885608 9.360901 9.746931 9.071499 2.944728 4.298673 3.878454 2.876890 2.394018 4.930979 4.598776 4.166067 0.000000 2.071905 2.505569 4.270474 5.080036 5.201080 3.978325 5.145920 6.176831 5.411642 2.594519 5.519930 1.092194 5.379123 6.332833 2.194586 2.152758 3.085623 3.138406 2.911114 4.479222 5.475170 5.511752 5.980135 4.311035 5.016907 6.218570 4.681065 6.107790 6.447656 7.107999 5.895974 0.000000 3.961961 3.826344 4.580809 5.108336 3.849736 4.090031 5.795121 6.305730 3.248497 3.724708 2.145925 4.295574 1.095809 2.751974 3.422909 5.304105 5.333716 4.315609 6.472789 6.541967 6.738326 6.111694 4.084642 4.470039 6.552018 6.445572 5.284320 7.029977 6.181236 6.902911 4.129177 4.984889 0.000000 3.366310 3.675969 5.469748 3.909780 2.608673 2.862980 4.960991 4.856665 2.674020 3.086833 2.177028 4.259918 1.090343 3.491285 3.982564 5.159000 5.498398 4.902810 5.999974 6.685879 6.663156 5.786613 2.561745 3.008408 5.702725 5.601761 4.774717 5.621883 4.559771 5.499093 3.753458 5.010502 1.772137 0.000000 5.029902 4.944324 6.124570 5.188350 3.716582 4.448466 6.093612 6.132877 3.195234 4.648773 2.148145 5.710222 1.096692 2.840924 5.059749 6.635894 6.741018 5.875943 7.626192 7.853142 7.784769 6.927174 3.527168 4.695796 6.989011 6.529587 5.792631 7.033546 5.842141 6.553312 4.101794 6.431645 1.755948 1.772788 0.000000 5.502450 4.206124 6.140663 5.638147 4.534230 5.192979 5.738725 7.028634 3.200404 4.749568 2.150437 5.682407 2.806172 1.096414 4.798309 7.004742 7.140475 5.961804 8.191366 8.473414 8.958796 8.501886 5.062859 5.972786 6.613028 6.123333 4.938612 7.792231 7.238500 7.348200 3.421130 5.944344 2.570636 3.782072 3.224614 0.000000 6.395340 5.311422 7.342426 5.833970 4.527951 5.589682 6.154862 7.011615 3.215971 5.590801 2.152715 6.871020 2.799251 1.096465 6.091164 8.119837 8.280263 7.179301 9.212890 9.554794 9.807582 9.151458 4.732315 6.258247 7.166840 6.326703 5.573924 7.937785 7.087831 7.158411 3.452028 7.260488 3.069564 3.825297 2.660332 1.757098 0.000000 6.120936 4.503147 7.705982 5.090123 4.110902 5.145560 5.001498 6.386784 2.621619 5.059252 2.167202 6.588038 3.487622 1.092408 6.034967 8.001642 8.374794 7.354306 8.999347 9.777556 10.230167 9.663861 4.651293 6.035895 5.990065 5.086151 4.287717 7.217868 6.731962 6.457017 2.336224 6.720187 3.768322 4.327360 3.826977 1.775849 1.775475 0.000000 2.517442 3.029042 2.803857 5.301303 4.566703 3.956355 5.831278 6.517631 4.392011 2.918259 3.812600 2.178751 3.096914 4.524428 1.092743 3.119461 3.126757 2.142513 4.453204 4.476949 5.017822 4.715949 5.059951 4.232738 6.236910 6.757103 5.283951 6.912440 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4.698848 3.518536 2.106412 1.084939 7.838158 6.326569 9.742785 10.563452 9.608088 9.001187 8.244419 9.873899 9.684676 6.519905 6.691073 6.239757 7.282825 9.175466 9.662782 10.298917 5.574329 6.653949 4.519700 5.790811 4.372081 4.141846 4.104636 2.421308 0.000000 3.728290 5.814586 3.899764 6.885045 6.405842 5.377821 7.901275 7.423870 7.010306 4.958214 6.695723 3.734447 5.521061 7.804276 3.895138 2.903436 2.641931 3.284860 3.363511 2.824237 2.119437 1.085689 6.407229 4.793029 8.039892 8.877923 7.823521 7.576644 6.940572 8.448094 8.000368 4.752289 5.200610 4.764327 6.012148 7.589720 8.218819 8.669774 3.856135 4.961076 3.193196 4.435366 3.419173 3.622843 3.541323 3.074382 1.849878 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:.1973,-.8683,-.2285;-1.4006,-.0652,-1.6026;3.4404,2.3961,-.6086;-3.4444,-1.5832,.2353;-3.2178,-.2722,.9209;-1.9993,-1.131,.4803;-4.0127,-1.627,-1.1694;-3.8892,-2.7547,1.0933;-3.5427,1.039,.292;-1.0992,-.6371,-.5689;-2.8967,2.1891,.5299;1.2126,-.3749,-1.1453;-1.6966,2.2939,1.4324;-3.3252,3.4815,-.1123;1.4013,1.142,-1.0714;2.5324,-.964,-.7054;3.4622,-.0075,-.4959;2.8617,1.3159,-.7055;2.6846,-2.4341,-.558;4.8867,-.1809,-.0705;5.0894,-.3323,1.4196;4.1345,-.428,2.3433;-3.3264,-.2943,2.0023;-1.4806,-1.635,1.2852;-3.6926,-2.5425,-1.676;-5.1061,-1.6391,-1.1159;-3.7099,-.7791,-1.7796;-3.5823,-3.7028,.6406;-3.4669,-2.7025,2.0998;-4.9805,-2.76,1.1819;-4.3871,1.051,-.3928;.956,-.7163,-2.1505;-.8668,2.7762,.9037;-1.3529,1.3264,1.7994;-1.9247,2.929,2.2969;-2.5136,3.8944,-.7229;-3.5557,4.235,.6502;-4.2047,3.353,-.7474;.7768,1.5808,-.2894;1.1772,1.6549,-2.0078;2.0401,-2.7927,.2516;2.3539,-2.9418,-1.4704;3.7121,-2.7224,-.3363;5.4677,.683,-.4121;5.3257,-1.0527,-.5691;6.1324,-.3718,1.7273;4.3834,-.5416,3.3931;3.0795,-.3968,2.089; 0.4421904 0.1555450 0.1350096 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= 639 1.00D-06 EigRej= 5.14D-07 NBFU= 639 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= 658 657 658 658 658 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.638042670809 -965.638042671 1 9.613264662744e+02 -5.928562027204e+03 2.161180355784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0599 305.39 0.0007 0.000 79 83 -0.29268 80 83 0.47158 81 83 0.31988 82 83 0.28387 -965.488844250 2 Singlet-A 4.2242 293.51 0.0001 0.000 79 83 0.12669 80 83 -0.20225 81 83 -0.14626 82 83 0.64709 3 Singlet-A 4.7214 262.60 0.0047 0.000 79 83 0.29089 80 83 -0.22883 81 83 0.60146 4 Singlet-A 5.0433 245.84 0.1090 0.000 79 83 0.11029 82 84 0.67615 5 Singlet-A 5.2334 236.91 0.2839 0.000 77 83 -0.14283 78 83 0.10568 79 83 0.51965 80 83 0.38950 82 84 -0.12709 6 Singlet-A 5.6117 220.94 0.0622 0.000 78 83 0.69199 7 Singlet-A 5.6538 219.29 0.0549 0.000 76 83 0.18751 77 83 0.65509 79 83 0.10421 8 Singlet-A 5.7323 216.29 0.0137 0.000 76 84 0.23775 77 84 0.38181 78 84 -0.10483 79 84 -0.31772 80 84 -0.19644 81 84 0.14120 82 84 -0.10884 82 86 0.26441 9 Singlet-A 5.7429 215.89 0.0079 0.000 76 84 -0.10887 77 84 -0.17204 79 84 0.14802 82 86 0.58002 82 87 -0.15942 82 88 0.18719 10 Singlet-A 5.9052 209.96 0.0020 0.000 76 83 0.67404 77 83 -0.20173 PT42170.800S Mon Oct 7 22:37:01 2024 -19.17334 -19.12144 -19.11902 -10.31085 -10.26666 -10.24312 -10.20816 -10.19611 -10.18698 -10.18630 -10.18573 -10.17836 -10.17782 -10.17682 -10.17595 -10.16805 -10.15936 -10.15862 -10.15605 -10.15516 -10.15479 -10.15371 -1.11299 -1.04954 -1.02741 -0.88334 -0.87232 -0.80642 -0.80238 -0.76038 -0.74709 -0.73102 -0.70832 -0.69098 -0.68685 -0.67843 -0.67298 -0.63329 -0.58008 -0.56557 -0.56039 -0.55016 -0.52598 -0.51317 -0.50206 -0.49227 -0.47823 -0.47505 -0.46638 -0.46503 -0.46019 -0.44873 -0.44519 -0.43216 -0.42874 -0.42535 -0.41992 -0.41391 -0.40902 -0.40200 -0.39817 -0.39164 -0.39046 -0.38388 -0.38187 -0.37768 -0.37650 -0.36638 -0.36277 -0.36140 -0.35635 -0.34994 -0.34144 -0.33003 -0.32076 -0.29915 -0.29130 -0.28460 -0.26975 -0.26680 -0.26365 -0.23398 -0.06202 -0.02045 0.00084 0.00241 0.01171 0.01385 0.01818 0.02163 0.02364 0.03155 0.03461 0.03899 0.04094 0.04323 0.04826 0.04939 0.05265 0.05572 0.06020 0.06486 0.06676 0.07130 0.07235 0.07275 0.07658 0.08183 0.08615 0.08799 0.09075 0.09489 0.09963 0.10152 0.10324 0.10474 0.10993 0.11282 0.12010 0.12082 0.12447 0.12596 0.13035 0.13436 0.13553 0.13926 0.14229 0.14374 0.14448 0.14595 0.14838 0.15217 0.15840 0.15984 0.16380 0.16614 0.16932 0.17055 0.17310 0.17542 0.18164 0.18618 0.18857 0.19250 0.19366 0.19540 0.19913 0.20052 0.20151 0.20401 0.20506 0.20635 0.20928 0.21500 0.21642 0.21831 0.22113 0.22204 0.22494 0.22557 0.22949 0.23424 0.23717 0.23852 0.24092 0.24269 0.24614 0.24879 0.25235 0.25373 0.25669 0.26249 0.26514 0.26671 0.26839 0.27013 0.27332 0.27749 0.27860 0.28353 0.28486 0.28870 0.28989 0.29672 0.29820 0.30100 0.30337 0.30658 0.30881 0.31709 0.32206 0.32434 0.32567 0.33277 0.33360 0.33827 0.34066 0.34558 0.34858 0.34942 0.35771 0.36034 0.36748 0.36955 0.37627 0.38203 0.38493 0.39062 0.39636 0.40007 0.40061 0.40487 0.41619 0.42165 0.42723 0.43693 0.44249 0.44579 0.45333 0.45554 0.45879 0.46351 0.47163 0.47800 0.48317 0.49045 0.49699 0.50071 0.50534 0.51977 0.52253 0.52705 0.53723 0.54003 0.54349 0.55333 0.56130 0.56514 0.57205 0.57823 0.57948 0.58255 0.58932 0.59378 0.59500 0.59976 0.60567 0.61312 0.62176 0.62602 0.63162 0.63444 0.63799 0.64218 0.64461 0.64648 0.65501 0.66117 0.66486 0.66846 0.67407 0.67593 0.67816 0.68442 0.68786 0.69262 0.69479 0.69645 0.70057 0.71000 0.71339 0.71530 0.71804 0.72229 0.72563 0.72616 0.73500 0.73836 0.74165 0.74745 0.75048 0.75246 0.75971 0.76950 0.77181 0.77431 0.78325 0.78718 0.79323 0.80094 0.80236 0.80631 0.81388 0.81550 0.82381 0.83340 0.84293 0.85311 0.85886 0.86202 0.87106 0.87795 0.89130 0.90101 0.91201 0.92245 0.93951 0.94490 0.94716 0.95645 0.96038 0.97535 0.98793 1.00206 1.00849 1.01768 1.02810 1.03902 1.05109 1.06962 1.07214 1.10115 1.10405 1.10526 1.11531 1.12320 1.13341 1.14670 1.15523 1.16068 1.16344 1.16753 1.17465 1.20719 1.21084 1.22346 1.23667 1.25403 1.25702 1.27758 1.29060 1.30149 1.30912 1.31702 1.32889 1.34130 1.35061 1.36090 1.37318 1.38787 1.39933 1.40448 1.41582 1.43051 1.43746 1.43977 1.44744 1.44879 1.46091 1.46295 1.46638 1.47523 1.47737 1.48405 1.48577 1.49469 1.50581 1.50836 1.51253 1.52340 1.52662 1.52845 1.53630 1.54956 1.55280 1.56461 1.56773 1.58155 1.58580 1.59332 1.59725 1.60377 1.62057 1.62282 1.62473 1.62836 1.63361 1.64432 1.65266 1.65500 1.65785 1.65980 1.66516 1.67117 1.68094 1.69066 1.69261 1.70286 1.70543 1.70775 1.71643 1.72103 1.73059 1.73747 1.74559 1.74940 1.75422 1.76758 1.77240 1.77946 1.78189 1.79291 1.80082 1.80867 1.82130 1.82385 1.83104 1.83578 1.85099 1.85738 1.86265 1.86760 1.87705 1.89014 1.89391 1.90152 1.90960 1.91742 1.92466 1.94058 1.95092 1.95709 1.97153 1.97883 1.99161 2.00253 2.00903 2.01169 2.02866 2.03874 2.05419 2.06791 2.07151 2.08110 2.09310 2.09896 2.10372 2.11842 2.12242 2.13342 2.14671 2.15503 2.16728 2.17621 2.17906 2.19297 2.19443 2.20508 2.21745 2.22195 2.23327 2.24129 2.25497 2.26249 2.28233 2.30191 2.30341 2.33765 2.34987 2.37061 2.37526 2.39191 2.39825 2.43056 2.43824 2.45122 2.45757 2.46306 2.47219 2.47511 2.48958 2.49562 2.50205 2.51394 2.51583 2.52742 2.53044 2.53520 2.54034 2.54178 2.55296 2.55409 2.56375 2.56577 2.57496 2.58731 2.58787 2.60103 2.60943 2.61857 2.62375 2.63359 2.64189 2.64671 2.66275 2.66628 2.67506 2.67814 2.68437 2.68563 2.69225 2.70832 2.73070 2.73199 2.75321 2.75956 2.76577 2.77191 2.77771 2.78377 2.78891 2.80454 2.81253 2.82424 2.82860 2.83979 2.85354 2.86705 2.87825 2.88231 2.88487 2.89799 2.90994 2.91364 2.92474 2.93294 2.93856 2.95101 2.96612 2.97142 2.98092 2.99052 3.01019 3.02384 3.02971 3.05469 3.07253 3.09841 3.10497 3.11159 3.12939 3.13762 3.14750 3.17405 3.17768 3.18263 3.19212 3.21478 3.22818 3.24155 3.25285 3.27415 3.29849 3.32050 3.33844 3.34962 3.37840 3.38491 3.46793 3.49625 3.53040 3.54786 3.59797 3.61308 3.62533 3.67788 3.68221 3.71756 3.76949 3.77864 3.79134 3.80092 3.81276 3.81719 3.82721 3.84351 3.84767 3.85133 3.85749 3.87097 3.87862 3.89240 3.94872 3.99223 4.05013 4.08713 4.12559 4.19858 4.21523 4.26983 4.27952 4.30703 4.31270 4.34139 4.45110 4.54117 4.58038 4.61782 5.07763 5.11145 5.15277 5.22405 5.31283 5.41995 5.66111 5.73729 5.90771 23.65674 23.71833 23.78022 23.82133 23.83726 23.87044 23.87582 23.88266 23.91943 23.95254 23.95827 23.96467 23.98930 24.00021 24.00665 24.01163 24.20158 24.26684 24.27327 49.94081 50.01968 50.04070 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 0.105841 -0.289487 -0.445063 0.078048 0.096584 0.235930 -0.707086 -0.301351 -0.389755 -0.563284 0.511633 -0.351099 -0.835211 -0.577492 -0.171210 0.091867 1.083914 -0.274762 -0.579081 -0.884916 0.043665 -0.498926 0.195008 0.193991 0.161809 0.159604 0.154270 0.162124 0.157385 0.163564 0.149947 0.230284 0.168265 0.163208 0.173206 0.158065 0.161650 0.152858 0.250159 0.225549 0.199018 0.191021 0.179113 0.185231 0.196658 0.165617 0.160337 0.163299 -0.00000 -1.6118 -6.2581 1.7805 6.7031 -131.8665 -137.9116 -133.8875 -17.9121 -7.5253 3.4109 2.6887 -3.3564 0.6677 -17.9121 -7.5253 3.4109 4.7165 -37.7419 4.2430 -58.8029 -94.9265 2.7450 10.8380 -6.0970 -1.4189 13.1493 -7813.0168 -2524.7866 -1048.7687 -220.5913 55.7737 -152.0325 49.4902 -26.1136 -9.4146 -1922.7149 -1551.3371 -586.5130 19.2580 -11.2914 -5.4027 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 APULGAR 2024-10-07T00:00:00.000 0 Electronicspectrum CONF173 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6380427 RMSD=5.291e-09 PG=C01 [X(C19H26O3)] 0 -0.1267247317 0.7745375658 0.4809468869 0 1.1805945051 1.2047433033 -1.3057685857 0 -3.6262686124 -1.5050397354 -1.4877627261 0 3.5865239622 1.1571288177 0.711233202 0 3.3680250407 -0.2778872806 0.3465666336 0 2.1651305075 0.5895926962 0.8120726499 0 3.9381372119 2.1755556168 -0.3552756422 0 4.2425750827 1.4476523911 2.0497485997 0 3.4948645153 -0.7890264436 -1.0474298272 0 1.0824594858 0.9015485619 -0.1290079566 0 2.807494546 -1.8216404193 -1.5552500047 0 -1.3029541871 0.9907847709 -0.3464481379 0 1.7528868194 -2.5725880182 -0.7874129656 0 3.0357774188 -2.3049037705 -2.962563406 0 -1.5918938458 -0.1750573903 -1.2947693797 0 -2.4931894368 1.0557987527 0.5816928909 0 -3.4500111749 0.1698223515 0.2310553714 0 -2.9892798736 -0.6228660772 -0.9157725341 0 -2.5103977791 2.0198450597 1.711503534 0 -4.776925949 -0.0635772386 0.8830844635 0 -4.7404660853 -0.9800947577 2.0843437082 0 -3.6526980431 -1.4940011464 2.6559764257 0 3.6398770481 -0.9944806545 1.1173424585 0 1.8131551611 0.3824634486 1.8141723134 0 3.6149519369 3.1733048921 -0.0433135636 0 5.0247784054 2.20125177 -0.4851937656 0 3.4838064355 1.9588811009 -1.319381177 0 3.9429882636 2.4329707302 2.4203761496 0 3.9742556328 0.7019933585 2.8022171611 0 5.3319773308 1.4443369765 1.940726863 0 4.222965463 -0.2891793265 -1.6815825023 0 -1.1760243338 1.9383827093 -0.8744966045 0 0.8188974096 -2.6040861347 -1.3596614582 0 1.5421364032 -2.1343113185 0.1884690577 0 2.0603608423 -3.6146247092 -0.6379038162 0 2.112585229 -2.2289381193 -3.5491376187 0 3.3213527849 -3.3635180894 -2.9668968881 0 3.8165206732 -1.734794964 -3.4712582294 0 -0.8912938047 -0.9982327792 -1.1346751281 0 -1.550792424 0.100943709 -2.3494644614 0 -1.726068918 1.7602636841 2.4303661869 0 -2.2839431321 3.0288912859 1.3509099718 0 -3.4681350583 2.0285901778 2.231915702 0 -5.4660371893 -0.4888322227 0.1449789843 0 -5.219238496 0.8909967994 1.1902046242 0 -5.7191575825 -1.2121373747 2.4995759565 0 -3.7311385297 -2.139853251 3.5242015341 0 -2.6534678972 -1.2917232209 2.2826900957 Gaussian 16 7-Oct-2024 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:-.1267,.7745,.4809;1.1806,1.2047,-1.3058;-3.6263,-1.505,-1.4878;3.5865,1.1571,.7112;3.368,-.2779,.3466;2.1651,.5896,.8121;3.9381,2.1756,-.3553;4.2426,1.4477,2.0497;3.4949,-.789,-1.0474;1.0825,.9015,-.129;2.8075,-1.8216,-1.5553;-1.303,.9908,-.3464;1.7529,-2.5726,-.7874;3.0358,-2.3049,-2.9626;-1.5919,-.1751,-1.2948;-2.4932,1.0558,.5817;-3.45,.1698,.2311;-2.9893,-.6229,-.9158;-2.5104,2.0198,1.7115;-4.7769,-.0636,.8831;-4.7405,-.9801,2.0843;-3.6527,-1.494,2.656;3.6399,-.9945,1.1173;1.8132,.3825,1.8142;3.615,3.1733,-.0433;5.0248,2.2013,-.4852;3.4838,1.9589,-1.3194;3.943,2.433,2.4204;3.9743,.702,2.8022;5.332,1.4443,1.9407;4.223,-.2892,-1.6816;-1.176,1.9384,-.8745;.8189,-2.6041,-1.3597;1.5421,-2.1343,.1885;2.0604,-3.6146,-.6379;2.1126,-2.2289,-3.5491;3.3214,-3.3635,-2.9669;3.8165,-1.7348,-3.4713;-.8913,-.9982,-1.1347;-1.5508,.1009,-2.3495;-1.7261,1.7603,2.4304;-2.2839,3.0289,1.3509;-3.4681,2.0286,2.2319;-5.466,-.4888,.145;-5.2192,.891,1.1902;-5.7192,-1.2121,2.4996;-3.7311,-2.1399,3.5242;-2.6535,-1.2917,2.2827; 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 CONF173 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 1840.4532577055 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 -0.0517932704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.255330 0.000000 4.617261 5.521049 0.000000 3.740003 3.139914 7.996693 0.000000 3.652250 3.116610 7.334222 1.496661 0.000000 2.323026 2.415155 6.573966 1.533827 1.554404 0.000000 4.380094 3.074078 8.488200 1.516003 2.614764 2.649818 0.000000 4.690949 4.549091 9.118721 1.518694 2.577432 2.565908 2.531139 0.000000 4.230435 3.065567 7.170572 2.624656 1.490160 2.669557 3.076413 3.892855 0.000000 1.360258 1.219149 5.459854 2.653614 2.615540 1.468035 3.135153 3.877053 3.085651 0.000000 4.415414 3.445003 6.441902 3.823205 2.512822 3.439607 4.323872 5.073830 1.340392 3.525006 0.000000 1.454256 2.670971 3.595765 5.005333 4.889565 3.678415 5.373342 6.058332 5.165091 2.396965 5.125107 0.000000 4.042886 3.855443 5.528604 4.418026 3.026588 3.567588 5.244705 5.514559 2.506629 3.598971 1.505222 4.714896 0.000000 5.598405 4.301662 6.870057 5.077969 3.894808 4.835702 5.261817 6.376622 2.485233 4.703810 1.505386 6.044023 2.539437 0.000000 2.490305 3.096879 2.438192 5.710935 5.225452 4.374781 6.081881 6.918093 5.129644 3.109702 4.704647 1.530355 4.146459 5.360329 0.000000 2.385249 4.132963 3.482012 6.081937 6.015633 4.687256 6.594977 6.905017 6.474119 3.648857 6.398705 1.510739 5.750548 7.377367 2.418357 0.000000 3.387087 4.987524 2.406359 7.121669 6.833696 5.660707 7.677987 8.007270 7.126375 4.605253 6.805379 2.370094 5.968940 7.641265 2.428926 1.350337 0.000000 3.478187 4.569475 1.229292 7.004051 6.490596 5.569870 7.492291 8.085857 6.487609 4.418359 5.953871 2.402435 5.128941 6.581787 1.515539 2.303568 1.468279 0.000000 2.957526 4.836501 4.889303 6.238371 6.457436 4.971435 6.773435 6.785607 7.180853 4.188877 7.328620 2.598471 6.746156 8.444549 3.833917 1.485313 2.548957 3.757104 0.000000 4.742206 6.472385 3.003788 8.453813 8.165415 6.973078 9.082928 9.219345 8.525003 6.023969 8.158413 3.833003 7.191950 8.991712 3.860039 2.561111 1.496770 2.596992 3.188115 0.000000 5.190012 7.164170 3.778485 8.705856 8.322295 7.195127 9.551336 9.305385 8.812785 6.507378 8.421790 4.648613 7.276445 9.364633 4.688283 3.384239 2.534218 3.492129 3.756575 1.511409 0.000000 4.723294 6.807302 4.143838 7.950903 7.490184 6.448913 8.952880 8.447258 8.080833 5.993039 7.718540 4.550825 6.499279 8.772757 4.647033 3.485483 2.947818 3.735825 3.813659 2.540304 1.331955 0.000000 4.209717 4.093424 7.735898 2.190250 1.086971 2.185716 3.508090 2.682655 2.179330 3.418874 2.918870 5.524087 3.111149 4.327560 5.819035 6.488842 7.239311 6.943873 6.874959 8.471365 8.435962 7.469844 0.000000 2.386283 3.287903 6.637226 2.227424 2.237756 1.082124 3.526646 2.663119 3.519844 2.139933 4.147263 3.840374 3.937538 5.615510 4.644427 4.529568 5.500218 5.614861 4.624356 6.670461 6.699217 5.839975 2.391330 0.000000 4.475386 3.375666 8.741202 2.152932 3.481911 3.083705 1.094200 2.784366 4.089345 3.403195 5.280854 5.388978 6.085742 6.234439 6.315767 6.494910 7.681789 7.667332 6.475319 9.042081 9.570301 9.049235 4.326451 3.805985 0.000000 5.432028 4.055135 9.464796 2.142477 3.095608 3.529579 1.094682 2.757841 3.405658 4.166290 4.716464 6.443965 5.795357 5.513522 7.076907 7.679202 8.744242 8.508006 7.850941 10.152588 10.586949 9.940847 3.833899 4.348517 1.768546 0.000000 4.204734 2.423571 7.910769 2.185578 2.791401 2.856038 1.087595 3.491149 2.761354 2.881216 3.847775 4.979647 4.879886 4.591366 5.506090 6.336728 7.326828 6.980628 6.717177 8.785266 9.373451 8.868797 3.832013 3.885270 1.766458 1.768956 0.000000 4.803577 4.798283 9.384835 2.162408 3.461217 3.024146 2.787567 1.094518 4.754762 4.126407 5.932678 6.103698 6.335777 7.228176 7.158145 6.833867 8.035634 8.277945 6.505334 9.199615 9.336183 8.554009 3.679293 3.017988 2.593351 3.109067 3.797551 0.000000 4.712918 4.993280 9.002383 2.174787 2.712545 2.691885 3.484602 1.092800 4.156048 4.122425 5.168905 6.151946 5.342547 6.569236 6.966817 6.847171 7.874885 8.004344 6.706498 8.991793 8.904557 7.938148 2.414257 2.397642 3.785964 3.762771 4.336805 1.772869 0.000000 5.690081 5.275521 10.035115 2.154240 3.060149 3.468914 2.783720 1.094849 4.158362 4.757817 5.409388 7.032723 6.032273 6.585711 7.812225 7.951803 9.037184 9.037491 7.866804 10.275327 10.361111 9.479969 3.080422 3.677730 3.142280 2.559762 3.782697 1.771087 1.771058 0.000000 4.972709 3.410141 7.945210 2.867478 2.201009 3.350409 2.813385 4.115799 1.087257 3.700148 2.089965 5.827236 3.480630 2.667109 5.828828 7.213745 7.921075 7.260461 7.885608 9.360901 9.746931 9.071499 2.944728 4.298673 3.878454 2.876890 2.394018 4.930979 4.598776 4.166067 0.000000 2.071905 2.505569 4.270474 5.080036 5.201080 3.978325 5.145920 6.176831 5.411642 2.594519 5.519930 1.092194 5.379123 6.332833 2.194586 2.152758 3.085623 3.138406 2.911114 4.479222 5.475170 5.511752 5.980135 4.311035 5.016907 6.218570 4.681065 6.107790 6.447656 7.107999 5.895974 0.000000 3.961961 3.826344 4.580809 5.108336 3.849736 4.090031 5.795121 6.305730 3.248497 3.724708 2.145925 4.295574 1.095809 2.751974 3.422909 5.304105 5.333716 4.315609 6.472789 6.541967 6.738326 6.111694 4.084642 4.470039 6.552018 6.445572 5.284320 7.029977 6.181236 6.902911 4.129177 4.984889 0.000000 3.366310 3.675969 5.469748 3.909780 2.608673 2.862980 4.960991 4.856665 2.674020 3.086833 2.177028 4.259918 1.090343 3.491285 3.982564 5.159000 5.498398 4.902810 5.999974 6.685879 6.663156 5.786613 2.561745 3.008408 5.702725 5.601761 4.774717 5.621883 4.559771 5.499093 3.753458 5.010502 1.772137 0.000000 5.029902 4.944324 6.124570 5.188350 3.716582 4.448466 6.093612 6.132877 3.195234 4.648773 2.148145 5.710222 1.096692 2.840924 5.059749 6.635894 6.741018 5.875943 7.626192 7.853142 7.784769 6.927174 3.527168 4.695796 6.989011 6.529587 5.792631 7.033546 5.842141 6.553312 4.101794 6.431645 1.755948 1.772788 0.000000 5.502450 4.206124 6.140663 5.638147 4.534230 5.192979 5.738725 7.028634 3.200404 4.749568 2.150437 5.682407 2.806172 1.096414 4.798309 7.004742 7.140475 5.961804 8.191366 8.473414 8.958796 8.501886 5.062859 5.972786 6.613028 6.123333 4.938612 7.792231 7.238500 7.348200 3.421130 5.944344 2.570636 3.782072 3.224614 0.000000 6.395340 5.311422 7.342426 5.833970 4.527951 5.589682 6.154862 7.011615 3.215971 5.590801 2.152715 6.871020 2.799251 1.096465 6.091164 8.119837 8.280263 7.179301 9.212890 9.554794 9.807582 9.151458 4.732315 6.258247 7.166840 6.326703 5.573924 7.937785 7.087831 7.158411 3.452028 7.260488 3.069564 3.825297 2.660332 1.757098 0.000000 6.120936 4.503147 7.705982 5.090123 4.110902 5.145560 5.001498 6.386784 2.621619 5.059252 2.167202 6.588038 3.487622 1.092408 6.034967 8.001642 8.374794 7.354306 8.999347 9.777556 10.230167 9.663861 4.651293 6.035895 5.990065 5.086151 4.287717 7.217868 6.731962 6.457017 2.336224 6.720187 3.768322 4.327360 3.826977 1.775849 1.775475 0.000000 2.517442 3.029042 2.803857 5.301303 4.566703 3.956355 5.831278 6.517631 4.392011 2.918259 3.812600 2.178751 3.096914 4.524428 1.092743 3.119461 3.126757 2.142513 4.453204 4.476949 5.017822 4.715949 5.059951 4.232738 6.236910 6.757103 5.283951 6.912440 6.485635 7.358896 5.192062 2.961836 2.356722 2.993822 3.975494 4.045683 5.167011 5.307133 0.000000 3.239279 3.125404 2.762121 6.072513 5.621998 4.903282 6.197512 7.397960 5.286397 3.536299 4.829262 2.205746 4.527922 5.215421 1.090985 3.223592 3.204818 2.156066 4.592873 4.569943 5.567883 5.658294 6.337330 5.360156 6.437597 7.150170 5.464448 7.640115 7.578076 8.220886 5.825336 2.385826 3.729923 4.582977 5.456676 4.504209 6.010118 5.782422 1.766024 0.000000 2.707359 4.766130 5.442858 5.616301 5.869078 4.373874 6.325780 5.988932 6.771417 3.895590 7.019143 2.912357 6.421124 8.263441 4.200013 2.121871 3.215346 4.297866 1.095134 3.876623 4.088507 3.788541 6.173008 3.847614 6.053287 7.366743 6.422060 5.708839 5.809639 7.082060 7.516605 3.355055 6.315751 5.556526 7.255395 8.148832 8.992222 8.818441 4.584285 5.062692 0.000000 3.239219 4.731646 5.515109 6.194761 6.624820 5.102429 6.507959 6.751602 7.329608 4.248342 7.608953 2.827940 7.228070 8.680717 4.212344 2.128044 3.284519 4.355535 1.095209 3.999648 4.758613 4.902371 7.164755 4.899429 6.063141 7.581139 6.445333 6.346145 6.832701 7.801342 7.908569 2.714614 6.978915 6.530606 8.183194 8.425242 9.535497 9.119302 4.933086 4.775265 1.756663 0.000000 3.975370 5.899544 5.132987 7.269122 7.457041 5.985010 7.846530 7.734709 8.196123 5.249009 8.279519 3.523210 7.585925 9.384171 4.562220 2.149437 2.731078 4.143364 1.090030 2.812373 3.269983 3.552822 7.804170 5.547636 7.527095 8.918636 7.806796 7.424540 7.581179 8.824292 8.935354 3.861568 7.262215 6.827023 8.405118 9.093490 10.109383 9.987766 5.209194 5.327388 1.773746 1.782999 0.000000 5.497021 7.010747 2.661442 9.218389 8.838880 7.735809 9.787120 10.081432 9.044872 6.700077 8.550935 4.445450 7.571278 9.232323 4.144915 3.378524 2.122639 2.697682 4.181299 1.095681 2.128128 3.256328 9.171633 7.518777 9.793420 10.848543 9.393367 10.111584 9.879176 11.115708 9.861692 5.033380 6.799900 7.198888 8.187194 8.608716 9.755297 10.039695 4.777581 4.679661 4.926336 4.894320 3.832014 0.000000 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4.698848 3.518536 2.106412 1.084939 7.838158 6.326569 9.742785 10.563452 9.608088 9.001187 8.244419 9.873899 9.684676 6.519905 6.691073 6.239757 7.282825 9.175466 9.662782 10.298917 5.574329 6.653949 4.519700 5.790811 4.372081 4.141846 4.104636 2.421308 0.000000 3.728290 5.814586 3.899764 6.885045 6.405842 5.377821 7.901275 7.423870 7.010306 4.958214 6.695723 3.734447 5.521061 7.804276 3.895138 2.903436 2.641931 3.284860 3.363511 2.824237 2.119437 1.085689 6.407229 4.793029 8.039892 8.877923 7.823521 7.576644 6.940572 8.448094 8.000368 4.752289 5.200610 4.764327 6.012148 7.589720 8.218819 8.669774 3.856135 4.961076 3.193196 4.435366 3.419173 3.622843 3.541323 3.074382 1.849878 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:.1973,-.8683,-.2285;-1.4006,-.0652,-1.6026;3.4404,2.3961,-.6086;-3.4444,-1.5832,.2353;-3.2178,-.2722,.9209;-1.9993,-1.131,.4803;-4.0127,-1.627,-1.1694;-3.8892,-2.7547,1.0933;-3.5427,1.039,.292;-1.0992,-.6371,-.5689;-2.8967,2.1891,.5299;1.2126,-.3749,-1.1453;-1.6966,2.2939,1.4324;-3.3252,3.4815,-.1123;1.4013,1.142,-1.0714;2.5324,-.964,-.7054;3.4622,-.0075,-.4959;2.8617,1.3159,-.7055;2.6846,-2.4341,-.558;4.8867,-.1809,-.0705;5.0894,-.3323,1.4196;4.1345,-.428,2.3433;-3.3264,-.2943,2.0023;-1.4806,-1.635,1.2852;-3.6926,-2.5425,-1.676;-5.1061,-1.6391,-1.1159;-3.7099,-.7791,-1.7796;-3.5823,-3.7028,.6406;-3.4669,-2.7025,2.0998;-4.9805,-2.76,1.1819;-4.3871,1.051,-.3928;.956,-.7163,-2.1505;-.8668,2.7762,.9037;-1.3529,1.3264,1.7994;-1.9247,2.929,2.2969;-2.5136,3.8944,-.7229;-3.5557,4.235,.6502;-4.2047,3.353,-.7474;.7768,1.5808,-.2894;1.1772,1.6549,-2.0078;2.0401,-2.7927,.2516;2.3539,-2.9418,-1.4704;3.7121,-2.7224,-.3363;5.4677,.683,-.4121;5.3257,-1.0527,-.5691;6.1324,-.3718,1.7273;4.3834,-.5416,3.3931;3.0795,-.3968,2.089; 0.4421904 0.1555450 0.1350096 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= 1.28D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 6.19D-07 NBFU= 1090 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= 1200 1200 1200 1200 1200 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.644815588773 -965.700445306726 -0.055629717954 -965.700493664938 -0.000048358211 -965.700652542055 -0.000158877117 -965.700671153231 -0.000018611176 -965.700674520743 -0.000003367512 -965.700674631437 -0.000000110695 -965.700674661773 -0.000000030336 -965.700674662276 -0.000000000503 -965.700674662623 -0.000000000347 -965.700674662500 0.000000000124 -965.700674662517 -0.000000000018 -965.700674663 12 9.610839813287e+02 -5.928623004328e+03 2.161421185862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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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4.60057 4.60303 4.61366 4.62167 4.63336 4.63735 4.65070 4.66528 4.67454 4.67546 4.69018 4.69165 4.71684 4.71930 4.73268 4.73922 4.74881 4.76746 4.77264 4.78213 4.80278 4.80772 4.82246 4.83246 4.84199 4.85436 4.86082 4.86769 4.90524 4.92928 4.96506 4.98855 5.00306 5.01177 5.03514 5.06962 5.10548 5.11219 5.12577 5.14527 5.18206 5.23001 5.24156 5.28254 5.34219 5.36744 5.37805 5.40191 5.41602 5.43928 5.47610 5.49426 5.50453 5.51353 5.54331 5.54700 5.56008 5.57451 5.58151 5.59238 5.60886 5.61847 5.63550 5.65178 5.69007 5.69977 5.73219 5.74311 5.74805 5.75956 5.76396 5.77411 5.78208 5.79880 5.80043 5.80989 5.82323 5.83013 5.83306 5.83764 5.85239 5.86768 5.87376 5.87784 5.89804 5.91668 5.98537 6.00658 6.03531 6.10289 6.12690 6.16266 6.18506 6.29321 6.35639 6.44783 6.60877 6.63478 6.71111 6.95068 7.08991 7.11069 7.13846 7.17502 7.17854 7.19105 7.20150 7.20926 7.22859 7.23001 7.25115 7.26237 7.27582 7.28712 7.29125 7.30234 7.31035 7.31400 7.33698 7.34202 7.36224 7.37512 7.38598 7.39664 7.41260 7.42998 7.43756 7.44860 7.46119 7.47924 7.48794 7.49255 7.50117 7.51335 7.57773 7.59452 7.61007 7.62308 7.62513 7.64007 7.65703 7.67555 7.68585 7.69350 7.70098 7.71977 7.73104 7.75939 7.78120 7.79169 7.79724 7.81418 7.83267 7.84100 7.88180 7.88744 7.92923 7.93578 7.93859 7.96080 7.99213 8.03282 8.04131 8.05022 8.06999 8.07887 8.08145 8.10433 8.11302 8.12864 8.13050 8.13615 8.14295 8.15497 8.18874 8.20892 8.21526 8.23789 8.28644 8.31549 8.34076 8.40375 8.41115 8.44428 8.45302 8.49528 8.55822 8.62108 8.63592 8.67258 8.72506 8.74286 8.76293 8.87337 9.05134 9.32838 14.40232 14.43705 14.46091 14.47258 14.47994 14.50416 14.60437 14.66527 14.70367 14.80015 14.81215 14.99124 15.04170 15.08513 15.24597 24.16099 24.22351 24.24519 24.34790 24.45496 24.45667 24.45972 24.53278 24.54098 24.57075 24.57947 24.65768 24.68319 24.77814 25.10974 25.17283 25.67037 25.74294 25.76896 50.26814 50.41392 50.51114 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 -0.481689 -0.772426 -0.897678 0.263344 0.322481 -0.307015 -0.600043 -0.326506 -0.653531 0.495737 0.347423 0.319519 -0.636522 -0.536788 -0.169710 0.181019 0.669214 0.012052 -0.532576 -0.339103 -0.277379 -0.466258 0.145589 0.146319 0.151221 0.152265 0.174527 0.154378 0.153461 0.156755 0.143038 0.159431 0.177342 0.171981 0.165479 0.165397 0.169006 0.141848 0.293240 0.177241 0.191643 0.178124 0.155992 0.161959 0.174705 0.150233 0.170105 0.205155 -0.00000 -1.5543 -6.2780 1.8174 6.7180 -131.6484 -137.7616 -133.7823 -17.8788 -7.6186 3.4268 2.7490 -3.3642 0.6152 -17.8788 -7.6186 3.4268 5.5861 -37.6435 3.6460 -57.4046 -93.9479 2.3694 10.8549 -5.8863 -1.4648 12.9858 -7807.8419 -2524.7967 -1049.6818 -219.2694 47.9511 -149.8282 49.9458 -27.8823 -9.2246 -1921.2901 -1551.2257 -586.6168 20.7649 -11.1747 -5.7817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 APULGAR 2024-10-07T00:00:00.000 0 Single Point CONF173 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7006747 RMSD=1.173e-09 Dipole=0.8963628,1.3430985,2.0924668 Quadrupole=1.6384185,0.0996129,-1.7380314,-13.6079302,-5.6965391,0.3181442 PG=C01 [X(C19H26O3)] 0 -0.1267247317 0.7745375658 0.4809468869 0 1.1805945051 1.2047433033 -1.3057685857 0 -3.6262686124 -1.5050397354 -1.4877627261 0 3.5865239622 1.1571288177 0.711233202 0 3.3680250407 -0.2778872806 0.3465666336 0 2.1651305075 0.5895926962 0.8120726499 0 3.9381372119 2.1755556168 -0.3552756422 0 4.2425750827 1.4476523911 2.0497485997 0 3.4948645153 -0.7890264436 -1.0474298272 0 1.0824594858 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