Gaussian 16 GINC-DEPAZ23 ALCAMI Optimization cinmethylin CONF104 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 596 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C18H26O2)] C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 248.19139999999987 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.115,-.0539,-1.1171;-.289,-.7826,.4537;2.5386,.9659,-.2268;2.0007,-1.1205,-.1887;1.0287,-.5449,.8608;1.4265,.9483,.8418;3.7984,.3418,.4073;3.4021,-1.1447,.4557;2.766,2.2749,-.968;1.5751,-2.4024,-.8565;1.5491,2.7249,-1.7708;3.2235,3.3708,-.0099;-1.2589,-.407,1.3953;-2.6199,-.7008,.8352;-3.1235,.0298,-.2493;-3.3821,-1.7199,1.3901;-4.3852,-.2926,-.7357;-2.3343,1.1377,-.8855;-4.6404,-2.03,.8961;-5.1419,-1.3113,-.1745;1.1998,-1.0015,1.8476;.5767,1.5588,.529;1.761,1.32,1.811;4.0298,.759,1.3877;4.6697,.5032,-.2308;4.0785,-1.7579,-.1414;3.3959,-1.5619,1.4639;3.5801,2.0892,-1.6787;.6128,-2.299,-1.3529;2.3171,-2.7079,-1.5948;1.4886,-3.2013,-.1193;.7101,2.9937,-1.1257;1.7938,3.6098,-2.3604;1.2096,1.9504,-2.4561;4.13,3.095,.5302;2.4533,3.6043,.7282;3.4386,4.2913,-.5538;-1.1762,.6612,1.6473;-1.1173,-.9568,2.338;-2.9807,-2.2851,2.223;-4.7847,.2673,-1.5728;-1.407,.7695,-1.3243;-2.9096,1.627,-1.6702;-2.0611,1.9063,-.1581;-5.2187,-2.828,1.3423;-6.1209,-1.5388,-.5757; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478366/Gau-797581.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478366/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization cinmethylin CONF104 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4184 1.4187 1.3995 1.403 1.5424 1.5423 1.5214 1.542 1.5427 1.5068 1.5453 1.1007 1.0921 1.0906 1.5392 1.0903 1.092 1.0909 1.0911 1.5257 1.5258 1.0965 1.0877 1.0904 1.0904 1.092 1.0911 1.0885 1.0907 1.092 1.0906 1.5007 1.1007 1.1005 1.4012 1.3883 1.3901 1.5017 1.3869 1.0836 1.3875 1.0834 1.0899 1.0891 1.0929 1.3836 1.0819 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.8482 114.2151 102.2014 102.1849 110.9417 107.4249 117.0739 115.2385 102.4473 102.236 111.8603 107.1105 116.1807 115.3653 109.3943 113.765 109.679 100.9555 110.9318 111.8304 101.8405 110.8659 112.9957 110.0839 113.4155 107.6126 101.1524 112.8427 110.5904 113.3246 111.5049 107.4301 101.8658 110.0832 112.754 111.4721 113.5686 107.1177 113.0136 110.9073 106.3232 110.959 107.5222 107.8144 111.7958 110.2584 110.2495 108.6382 107.9356 107.8454 111.9983 110.1646 111.7235 106.9768 107.9015 107.8677 112.246 111.4983 110.6236 107.7879 107.2504 107.1961 108.9087 111.1937 110.6225 110.1002 109.7906 106.2012 120.8432 119.4995 119.6533 118.4317 121.5774 119.9909 121.3222 119.1268 119.5505 121.5814 119.0236 119.395 111.6183 111.0397 111.6111 108.1239 107.0341 107.1944 119.2299 120.1983 120.5713 119.781 119.8519 120.3671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 46 -55.0969 56.0112 179.3579 55.931 -54.9341 -178.9423 174.5138 -73.452 52.6335 179.4952 57.9992 -59.7537 32.4595 -84.6312 154.4689 -74.65 168.2593 47.3594 153.8728 36.7821 -84.1178 -34.2936 -155.6894 83.9484 72.8274 -48.5684 -168.9306 -154.6935 83.9107 -36.4515 54.7525 -179.9178 -62.9734 -61.9759 63.3538 -179.7017 170.2355 -64.4348 52.5097 86.3677 -33.8513 -152.5085 -166.4723 73.3087 -45.3485 -35.8691 -156.0881 85.2547 32.0086 -86.3558 154.094 -75.3005 166.3351 46.7849 153.6406 35.2763 -84.2739 -59.5209 61.4421 -179.589 57.6106 178.5737 -62.4574 -175.8116 -54.8486 64.1204 -116.2755 1.3792 122.0046 0.7768 118.4316 -120.9431 118.7814 -123.5638 -2.9384 1.3016 118.6692 -120.2218 122.3587 -120.2737 0.8352 -116.276 1.0916 122.2006 66.7148 -174.3493 -54.4714 -58.587 60.3489 -179.7732 -176.264 -57.3281 62.5498 57.0902 -63.9639 176.8438 -176.4341 62.5117 -56.6805 -58.9353 -179.9894 60.8183 -68.5172 110.7478 53.6427 -127.0923 170.2223 -10.5127 179.4262 -0.5339 0.1623 -179.7977 -179.5294 0.2029 -0.2556 179.4768 -0.0711 179.8972 179.8896 -0.1421 62.7025 -176.5704 -57.0283 -117.257 3.4702 123.0123 0.2495 179.989 -179.4817 0.2577 0.0671 -179.9852 -179.9011 0.0466 -0.1526 179.8999 -179.891 0.1615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 616 A 596 A 928 616 1656.8206430686 46 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= 596 RedAO= T EigKep= 1.28D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 9.50D-07 NBFU= 594 Berny optimization. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00316 0.00413 0.00425 0.00492 0.00666 0.00707 0.00809 0.01568 0.01592 0.01698 0.01767 0.02198 0.02235 0.02243 0.02253 0.02275 0.02278 0.02288 0.02337 0.02631 0.03549 0.03627 0.03651 0.03805 0.04154 0.04576 0.04847 0.05037 0.05085 0.05174 0.05443 0.05482 0.05537 0.05627 0.05653 0.05698 0.05837 0.05866 0.05918 0.06475 0.06526 0.06581 0.06697 0.07047 0.07149 0.07274 0.07577 0.08058 0.08785 0.08809 0.09812 0.11403 0.11526 0.12212 0.12785 0.14020 0.14260 0.15351 0.15863 0.15948 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16025 0.16055 0.16140 0.17409 0.17640 0.18460 0.21857 0.22007 0.22378 0.23362 0.24501 0.25037 0.25232 0.25667 0.26003 0.26335 0.27616 0.28401 0.29808 0.30220 0.31086 0.31324 0.31789 0.32236 0.32958 0.33614 0.33669 0.33926 0.34090 0.34449 0.34534 0.34579 0.34589 0.34634 0.34681 0.34705 0.34724 0.34735 0.34755 0.34756 0.34768 0.34788 0.34863 0.34968 0.34980 0.35110 0.35539 0.35575 0.35621 0.35714 0.35759 0.36720 0.37038 0.43090 0.43911 0.45198 0.46601 0.47623 0.48248 0.49051 0.51961 -2.64627981e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.72937 2.72626 2.68215 2.69170 2.93145 2.92977 2.88737 2.92974 2.93125 2.85253 2.93800 2.07649 2.05851 2.06192 2.93251 2.06255 2.06392 2.06222 2.06469 2.89996 2.90149 2.07341 2.05836 2.06430 2.06636 2.06750 2.06690 2.06126 2.06568 2.06880 2.06591 2.84663 2.07871 2.07763 2.66335 2.63692 2.64004 2.85235 2.63447 2.05119 2.63570 2.05098 2.06269 2.06256 2.07069 2.62873 2.04862 2.04930 1.71886 1.99826 1.77890 1.77460 1.92355 1.88427 2.04812 2.01966 1.77914 1.77917 1.93965 1.88076 2.02786 2.02558 1.89827 1.97412 1.90647 1.76886 1.94363 1.96843 1.78299 1.92861 1.96843 1.90588 1.98207 1.89374 1.77085 1.96490 1.91745 1.97843 1.94436 1.88666 1.78281 1.90921 1.96226 1.94506 1.98135 1.88223 1.96656 1.94073 1.84288 1.94119 1.87747 1.88961 1.92856 1.91539 1.92120 1.91085 1.89136 1.89601 1.94764 1.92213 1.93640 1.87340 1.88697 1.89530 1.95476 1.93664 1.92717 1.88477 1.88086 1.87683 1.89997 1.92351 1.91792 1.92336 1.92806 1.87107 2.10368 2.08974 2.08973 2.06692 2.11527 2.10100 2.11549 2.07940 2.08828 2.12110 2.07734 2.08474 1.93743 1.93946 1.93915 1.90020 1.86741 1.87759 2.08201 2.09762 2.10354 2.09109 2.09238 2.09971 -0.96077 0.98415 3.13524 0.98158 -0.96109 -3.13000 3.05720 -1.27521 0.93257 3.05407 0.94275 -1.11547 0.56128 -1.46478 2.69544 -1.29947 2.95766 0.83470 2.66348 0.63743 -1.48554 -0.60953 -2.73000 1.44960 1.25421 -0.86626 -2.96984 -2.69370 1.46901 -0.63456 0.95462 -3.13561 -1.08995 -1.06986 1.12310 -3.11442 2.95524 -1.13499 0.91067 1.47936 -0.60461 -2.70200 -2.93908 1.26013 -0.83726 -0.63203 -2.71600 1.46980 0.55790 -1.50469 2.68790 -1.30683 2.91377 0.82318 2.66807 0.60549 -1.48511 -1.07407 1.03483 3.12071 0.94923 3.05813 -1.13917 -3.09589 -0.98699 1.09889 -2.00452 0.03795 2.15384 0.02446 2.06694 -2.10036 2.10420 -2.13651 -0.02063 0.03051 2.06739 -2.08637 2.14153 -2.10478 0.02465 -2.00910 0.02778 2.15721 1.19590 -3.00851 -0.90957 -0.99681 1.08196 -3.10228 -3.06333 -0.98456 1.11438 0.99245 -1.11524 3.08864 -3.08373 1.09176 -0.98754 -1.02453 -3.13223 1.07165 -1.15974 1.97187 0.95167 -2.19991 3.01602 -0.13556 3.13283 -0.00720 0.00123 -3.13881 -3.13774 -0.00031 -0.00606 3.13137 0.00282 -3.13956 -3.14031 0.00048 1.03314 -3.13261 -1.04266 -2.10686 0.01057 2.10052 0.00676 -3.14105 -3.13065 0.00472 -0.00213 3.14071 3.14026 -0.00009 -0.00265 3.13769 -3.13800 0.00235 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 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-0.00016 -0.00017 -0.00019 -0.00016 -0.00017 -0.00014 -0.00014 -0.00011 0.00006 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00000 -0.00001 -0.00034 -0.00035 -0.00036 -0.00037 -0.00038 -0.00039 -0.00003 -0.00004 -0.00004 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 2.72934 2.72621 2.68216 2.69171 2.93146 2.92981 2.88739 2.92981 2.93127 2.85254 2.93801 2.07646 2.05849 2.06189 2.93248 2.06253 2.06390 2.06221 2.06466 2.89999 2.90150 2.07340 2.05835 2.06428 2.06634 2.06748 2.06689 2.06124 2.06567 2.06879 2.06589 2.84664 2.07870 2.07762 2.66335 2.63689 2.64002 2.85236 2.63446 2.05119 2.63569 2.05098 2.06267 2.06254 2.07069 2.62871 2.04862 2.04930 1.71889 1.99826 1.77894 1.77460 1.92358 1.88421 2.04814 2.01964 1.77912 1.77916 1.93965 1.88074 2.02785 2.02562 1.89827 1.97408 1.90646 1.76888 1.94363 1.96845 1.78296 1.92860 1.96837 1.90585 1.98206 1.89388 1.77085 1.96485 1.91742 1.97841 1.94436 1.88675 1.78282 1.90916 1.96222 1.94503 1.98135 1.88233 1.96656 1.94071 1.84288 1.94120 1.87747 1.88963 1.92851 1.91539 1.92118 1.91089 1.89136 1.89604 1.94760 1.92211 1.93636 1.87343 1.88699 1.89535 1.95473 1.93660 1.92717 1.88479 1.88089 1.87686 1.89996 1.92353 1.91790 1.92339 1.92804 1.87110 2.10369 2.08971 2.08974 2.06690 2.11531 2.10097 2.11549 2.07939 2.08830 2.12111 2.07734 2.08474 1.93739 1.93942 1.93914 1.90023 1.86745 1.87762 2.08201 2.09763 2.10352 2.09110 2.09239 2.09969 -0.96076 0.98412 3.13520 0.98155 -0.96109 -3.13004 3.05733 -1.27507 0.93271 3.05409 0.94274 -1.11550 0.56123 -1.46477 2.69533 -1.29951 2.95768 0.83459 2.66350 0.63751 -1.48558 -0.60947 -2.72990 1.44966 1.25429 -0.86613 -2.96976 -2.69366 1.46910 -0.63453 0.95452 -3.13571 -1.09004 -1.07004 1.12291 -3.11460 2.95514 -1.13509 0.91058 1.47932 -0.60462 -2.70205 -2.93914 1.26010 -0.83732 -0.63205 -2.71599 1.46977 0.55793 -1.50461 2.68791 -1.30677 2.91388 0.82322 2.66812 0.60559 -1.48508 -1.07392 1.03499 3.12090 0.94936 3.05827 -1.13901 -3.09576 -0.98685 1.09906 -2.00449 0.03794 2.15397 0.02449 2.06692 -2.10023 2.10425 -2.13650 -0.02047 0.03046 2.06728 -2.08637 2.14141 -2.10496 0.02458 -2.00911 0.02771 2.15724 1.19566 -3.00876 -0.90978 -0.99703 1.08174 -3.10247 -3.06357 -0.98480 1.11418 0.99227 -1.11540 3.08847 -3.08392 1.09159 -0.98772 -1.02472 -3.13239 1.07148 -1.15993 1.97171 0.95150 -2.20004 3.01588 -0.13566 3.13289 -0.00717 0.00125 -3.13881 -3.13777 -0.00033 -0.00605 3.13139 0.00279 -3.13960 -3.14032 0.00048 1.03280 -3.13297 -1.04302 -2.10723 0.01018 2.10013 0.00674 -3.14109 -3.13068 0.00468 -0.00211 3.14072 3.14028 -0.00008 -0.00264 3.13772 -3.13798 0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000781 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.288604e-08 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4443 1.4427 1.4193 1.4244 1.5513 1.5504 1.5279 1.5504 1.5511 1.5095 1.5547 1.0988 1.0893 1.0911 1.5518 1.0915 1.0922 1.0913 1.0926 1.5346 1.5354 1.0972 1.0892 1.0924 1.0935 1.0941 1.0938 1.0908 1.0931 1.0948 1.0932 1.5064 1.1 1.0994 1.4094 1.3954 1.3971 1.5094 1.3941 1.0854 1.3948 1.0853 1.0915 1.0915 1.0958 1.3911 1.0841 1.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.4835 114.4919 101.9235 101.677 110.2113 107.9604 117.3485 115.7177 101.9373 101.939 111.1336 107.7593 116.1877 116.0571 108.7628 113.1085 109.2326 101.3485 111.3617 112.7825 102.1577 110.5014 112.7827 109.1989 113.5641 108.5033 101.4625 112.5806 109.862 113.3555 111.4035 108.0974 102.1473 109.3895 112.4291 111.4439 113.5229 107.844 112.6757 111.1958 105.589 111.2219 107.5712 108.2669 110.4984 109.7436 110.0769 109.4839 108.3668 108.6332 111.5916 110.1302 110.9475 107.3378 108.1154 108.5926 111.9995 110.9614 110.4187 107.9895 107.7654 107.5346 108.8605 110.2091 109.8887 110.2004 110.4699 107.2045 120.5319 119.733 119.7326 118.4255 121.1962 120.3782 121.2089 119.141 119.6497 121.5303 119.0227 119.4469 111.0064 111.1227 111.1053 108.8736 106.9947 107.5781 119.2907 120.1845 120.5239 119.8109 119.8845 120.3046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 -55.0482 56.3878 179.6362 56.2403 -55.0662 -179.3356 175.1647 -73.0639 53.4324 174.9851 54.0155 -63.9117 32.1588 -83.9255 154.4374 -74.454 169.4616 47.8246 152.6064 36.5221 -85.115 -34.9237 -156.4177 83.0562 71.8609 -49.6332 -170.1593 -154.3376 84.1683 -36.3577 54.6958 -179.657 -62.4493 -61.2983 64.3488 -178.4434 169.3227 -65.0301 52.1776 84.7609 -34.6419 -154.8134 -168.3971 72.2002 -47.9713 -36.2125 -155.6152 84.2133 31.9653 -86.2121 154.0054 -74.8756 166.947 47.1645 152.8692 34.6918 -85.0907 -61.5398 59.2914 178.8034 54.387 175.2181 -65.2699 -177.3815 -56.5504 62.9616 -114.8507 2.1745 123.4057 1.4017 118.4268 -120.3419 120.5616 -122.4132 -1.1819 1.7482 118.4528 -119.54 122.7005 -120.5949 1.4123 -115.1129 1.5917 123.5989 68.52 -172.3752 -52.1147 -57.1131 61.9918 -177.7478 -175.5159 -56.4111 63.8494 56.8634 -63.8988 176.9658 -176.6845 62.5533 -56.5821 -58.7013 -179.4635 61.401 -66.4481 112.9797 54.5268 -126.0454 172.8052 -7.7669 179.4982 -0.4125 0.0703 -179.8403 -179.7795 -0.0179 -0.347 179.4145 0.1618 -179.8836 -179.9268 0.0278 59.1947 -179.4856 -59.7401 -120.7142 0.6055 120.351 0.3876 -179.969 -179.3728 0.2706 -0.1219 179.9493 179.9238 -0.005 -0.152 179.7765 -179.7941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0506698038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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7.283229 9.134998 10.542863 4.663506 3.409779 3.901004 2.153719 3.397113 5.410315 1.084084 2.154563 6.835488 7.270129 8.203461 10.072865 10.643995 9.650838 8.945983 10.468580 6.487525 8.202528 7.116533 8.516902 10.020535 8.653143 11.135005 10.007300 11.302107 5.362862 4.651190 2.476141 4.290508 5.894446 5.883825 5.898714 0.000000 8.322859 6.002357 8.957129 8.185786 7.409771 8.038571 10.151584 9.666707 9.514395 7.832864 8.588935 10.422776 5.388401 3.882186 3.412790 3.390827 2.151419 4.673492 2.152551 1.084444 7.817663 7.359288 8.710332 10.627140 10.951480 10.284185 9.874589 10.234334 6.852885 8.621494 7.999206 7.968290 9.284150 8.031119 11.204214 9.942022 10.988188 5.869733 5.853972 4.288738 2.468655 5.342647 4.672857 5.343694 2.488876 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0062,-.3537,1.1322;.5895,-.8795,-.1914;-2.6434,.1887,-.0451;-1.5777,-1.6157,.5799;-.7287,-1.1621,-.6354;-1.5032,.1056,-1.0936;-3.68,-.9152,-.3776;-2.9092,-2.1969,.0364;-3.2205,1.5709,.2565;-.8646,-2.4494,1.6168;-2.1737,2.5375,.8266;-3.9115,2.1656,-.979;1.506,-.554,-1.2321;2.8226,-.1593,-.6156;2.9283,1.0152,.1563;3.9437,-.9692,-.8005;4.1679,1.3336,.7163;1.736,1.9133,.3806;5.176,-.6358,-.2402;5.2856,.5218,.5233;-.6906,-1.9406,-1.4099;-.8489,.973,-1.0152;-1.8747,.0435,-2.1177;-3.9766,-.909,-1.4279;-4.5775,-.7764,.2292;-3.4244,-2.7314,.8362;-2.7528,-2.897,-.7876;-3.9803,1.4106,1.0316;.0307,-1.9378,1.9678;-1.5314,-2.6377,2.4613;-.5664,-3.4093,1.1863;-1.4232,2.8059,.0772;-2.655,3.4641,1.1524;-1.658,2.0949,1.6798;-4.7002,1.5123,-1.3612;-3.192,2.3351,-1.7865;-4.3658,3.1295,-.7349;1.1101,.2708,-1.8429;1.6373,-1.4183,-1.8987;3.8492,-1.8764,-1.3888;4.2598,2.2348,1.3141;.9249,1.3717,.8706;2.0037,2.777,.9918;1.3415,2.2899,-.5698;6.0364,-1.2768,-.3949;6.2354,.795,.9698; 0.6556184 0.1929590 0.1676491 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 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= 596 RedAO= T EigKep= 1.07D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 4.93D-07 NBFU= 595 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 1 -3.67478780e-01 -1.03425350e-01 -7.51775162e-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 8 8 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 -0.002876815 -0.000223571 -0.016992371 -0.002014252 -0.003631054 -0.008857793 0.004530512 0.011482348 0.004594641 -0.001256660 -0.013284676 0.003938522 0.006777912 -0.000263879 0.006362758 -0.004200157 0.006322801 0.003992985 0.006863923 0.001873112 0.002181750 0.005247890 -0.005270876 0.002293592 0.001236780 0.000553894 -0.001794566 -0.000758964 -0.002839011 -0.002267547 -0.003191363 0.001271136 -0.002922743 0.002172946 0.003751979 0.002514975 -0.007708324 0.003096752 0.008890148 0.002046787 0.000792476 0.001678504 0.001318914 0.002458865 -0.001598228 0.001495999 -0.003238431 0.004243239 -0.002393871 0.002210706 -0.004102265 0.001827728 0.003089465 -0.002078639 -0.002602599 -0.004026068 0.002453562 -0.005042643 -0.000758122 -0.002322163 -0.001220692 -0.000666881 -0.000598857 0.000338794 -0.001931895 -0.000635785 0.000584496 0.000025300 0.000214101 -0.000370890 0.000544319 0.000680072 -0.000332130 0.000357701 -0.001158626 -0.000435808 -0.000230718 -0.001224189 -0.000647292 -0.000261888 0.000941737 0.000286191 -0.001413473 -0.000396616 -0.001546242 0.001938928 0.000525368 0.001701658 0.000693176 -0.001010931 -0.000284985 -0.000912669 0.002027792 -0.000958573 0.000123187 0.001351420 0.000742897 0.001790280 -0.000868577 -0.000155474 -0.002278754 -0.000282988 0.001264601 -0.000856848 0.000876372 -0.001628893 -0.000106195 0.001061567 0.000138969 0.001522875 -0.001341423 0.000877058 0.000701007 -0.001056470 0.001085419 -0.000937676 -0.000169945 0.000566844 -0.000655598 0.001055898 -0.000496148 0.000691446 -0.001100214 0.001814325 -0.001283709 0.000502802 -0.001206539 0.000666819 -0.001223708 0.000787247 0.000702506 0.001522553 -0.000884231 -0.001197324 0.000656402 -0.001494343 -0.000391762 -0.000556115 0.016992371 0.003276826 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -852.297999981056 -852.298000977414 -0.000000996358 -852.298000981817 -0.000000004403 -852.298000988321 -0.000000006504 -852.298000988704 -0.000000000383 -852.298000988642 0.000000000062 -852.298000988709 -0.000000000067 -852.298000989 7 8.484278529145e+02 -5.288978886437e+03 1.934808962459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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) PT59159.800S Fri Sep 6 22:37:33 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 O O 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 0.047561 0.070625 -0.057873 0.150014 -0.200407 -0.438148 -0.294940 -0.592738 0.392178 -0.439193 -0.598908 -0.549625 -0.823556 0.414185 0.780689 -0.117903 -0.342056 -0.649688 -0.375988 -0.073576 0.121008 0.142347 0.163630 0.148642 0.153304 0.151105 0.143015 0.139836 0.174313 0.145845 0.144015 0.128583 0.138116 0.168684 0.138750 0.142468 0.142733 0.140933 0.128088 0.109851 0.113231 0.190535 0.140327 0.147050 0.121534 0.121407 -0.00000 -19.12604 -19.11613 -10.22474 -10.22455 -10.22424 -10.22351 -10.18278 -10.17896 -10.17662 -10.17380 -10.17308 -10.17136 -10.17018 -10.17010 -10.16930 -10.16918 -10.16256 -10.16069 -10.15398 -10.15304 -1.05526 -1.03320 -0.86221 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3.16554 3.17699 3.18603 3.20345 3.23077 3.24026 3.26259 3.27298 3.29170 3.30703 3.32122 3.34911 3.37266 3.38266 3.40341 3.42985 3.46079 3.54268 3.56521 3.59461 3.64131 3.66286 3.70284 3.73225 3.78143 3.80543 3.80801 3.81259 3.83450 3.84653 3.84990 3.85096 3.85834 3.89345 3.96845 4.04135 4.05027 4.05335 4.08238 4.10167 4.13472 4.16923 4.17939 4.19036 4.23483 4.29560 4.30680 4.32218 4.32951 4.39488 4.43779 4.48474 4.86119 5.20900 5.25978 5.45618 5.53243 5.67423 5.77083 23.59173 23.77959 23.82400 23.84591 23.88300 23.91547 23.93599 23.94861 23.96997 23.97778 23.98125 23.99497 24.00796 24.01498 24.03715 24.08846 24.10275 24.19524 49.99870 50.02945 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 O O 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 0.014253 0.054750 -0.168580 -0.013137 -0.330437 -0.546220 -0.273524 -0.607555 0.566643 -0.032138 -0.609260 -0.560697 -0.788494 0.424564 0.847693 -0.150876 -0.363136 -0.727759 -0.362652 -0.094907 0.124517 0.135487 0.163124 0.148076 0.152728 0.147228 0.141841 0.138937 0.176277 0.147434 0.145694 0.129305 0.139142 0.171277 0.139841 0.144243 0.143750 0.143072 0.132041 0.112294 0.115005 0.194217 0.140685 0.149437 0.122909 0.122909 -0.00000 -3.97299601e-01 -1.07220203e-01 -7.90691672e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0098 -0.2725 -2.0097 2.2656 -119.6210 -119.4571 -125.5559 0.3266 3.1401 3.6722 1.9237 2.0876 -4.0112 0.3266 3.1401 3.6722 1.5367 -10.4194 0.2489 -4.3959 -8.0220 12.8087 -6.9459 -4.9527 4.0997 13.0879 -6632.0301 -1870.3747 -723.7604 -55.3800 67.0368 -1.8424 19.8119 -0.6887 2.8742 -1433.2725 -1311.1209 -421.8648 69.7589 -12.1994 10.6422 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -852.298001 8.401E-9 7.136E-6 1.4448598,-0.2383838,-1.206476,0.8393685,3.0217754,-2.8287333 C01 [X(C18H26O2)] 0.3941652 0.2748088 0.7507665 0.000001363 -0.000006868 0.000018630 -0.000002820 -0.000008634 -0.000004352 -0.000013645 0.000001046 -0.000008643 0.000009100 -0.000001303 -0.000016040 0.000007614 0.000006250 0.000014571 -0.000012810 0.000017042 0.000015809 0.000020106 -0.000008797 0.000006609 0.000011222 0.000003395 0.000010991 0.000010148 -0.000002663 0.000001008 0.000000249 -0.000013320 -0.000010030 -0.000015296 0.000004554 -0.000015161 0.000005631 0.000011768 0.000006792 -0.000005680 0.000015665 0.000014597 -0.000011852 -0.000014089 -0.000001729 -0.000003936 -0.000004128 -0.000001242 0.000002532 0.000009357 -0.000006484 0.000005087 -0.000001041 0.000006895 0.000006565 0.000013688 -0.000013116 0.000000749 0.000007402 -0.000005364 0.000007226 0.000001239 0.000002984 -0.000003559 0.000000618 -0.000006559 0.000004535 -0.000009271 -0.000006259 0.000008251 -0.000008345 -0.000006703 -0.000009313 -0.000003919 -0.000000940 -0.000008513 -0.000003940 -0.000000115 -0.000004032 0.000006019 -0.000004029 -0.000007232 0.000006329 -0.000004430 -0.000001920 -0.000000173 0.000001248 0.000003069 0.000003054 0.000003057 -0.000002655 0.000001388 0.000006968 -0.000003471 0.000004694 0.000000041 0.000006299 -0.000003776 0.000000081 0.000003689 -0.000003785 0.000006743 0.000005667 0.000001500 0.000005534 -0.000004053 -0.000003640 -0.000002343 0.000000781 -0.000003675 -0.000004788 0.000000293 -0.000006808 0.000001329 0.000000458 -0.000004444 -0.000001957 -0.000002095 -0.000000753 -0.000006418 -0.000000540 0.000003389 -0.000001550 0.000000566 0.000000643 0.000000446 -0.000005343 -0.000000873 0.000003682 0.000000039 -0.000005603 0.000004553 -0.000003104 -0.000001844 -0.000001534 -0.000000554 0.000002348 -0.000003838 0.000001182 0.000000308 0.000001055 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0922,-.0844,-1.1115;-.2616,-.8658,.5057;2.516,.9704,-.2205;2.0423,-1.1635,-.1553;1.0715,-.5998,.914;1.4285,.9131,.8842;3.8242,.3797,.3653;3.4739,-1.1302,.441;2.6669,2.2821,-.9895;1.6287,-2.4566,-.8151;1.3945,2.6687,-1.7554;3.1255,3.4184,-.0643;-1.2555,-.4938,1.4559;-2.6163,-.7147,.8489;-3.0464,.0615,-.2461;-3.4531,-1.7037,1.3672;-4.3126,-.1877,-.7813;-2.1669,1.1375,-.8352;-4.7166,-1.9374,.8264;-5.1456,-1.1748,-.255;1.2477,-1.0593,1.8965;.5497,1.4827,.5844;1.7797,1.2973,1.8431;4.0831,.8128,1.333;4.6538,.5624,-.3211;4.1407,-1.7263,-.1843;3.5129,-1.5366,1.4544;3.4567,2.1011,-1.7293;.6303,-2.3653,-1.2408;2.3394,-2.712,-1.6044;1.6172,-3.2661,-.08;.5822,2.9414,-1.0751;1.5885,3.5345,-2.395;1.0504,1.8442,-2.3812;4.0631,3.1793,.4442;2.3708,3.6298,.7001;3.281,4.3369,-.6364;-1.1332,.5618,1.7402;-1.1408,-1.0925,2.3709;-3.1083,-2.3023,2.2045;-4.6528,.403,-1.6259;-1.2219,.7206,-1.1882;-2.6638,1.6399,-1.667;-1.9212,1.8997,-.0873;-5.3532,-2.7099,1.2425;-6.1239,-1.3451,-.6909; Gaussian 16 GINC-DEPAZ23 ALCAMI Optimization cinmethylin CONF104 gas EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0922,-.0844,-1.1115;-.2616,-.8658,.5057;2.516,.9704,-.2205;2.0423,-1.1635,-.1553;1.0715,-.5998,.914;1.4285,.9131,.8842;3.8242,.3797,.3653;3.4739,-1.1302,.441;2.6669,2.2821,-.9895;1.6287,-2.4566,-.8151;1.3945,2.6687,-1.7554;3.1255,3.4184,-.0643;-1.2555,-.4938,1.4559;-2.6163,-.7147,.8489;-3.0464,.0615,-.2461;-3.4531,-1.7037,1.3672;-4.3126,-.1877,-.7813;-2.1669,1.1375,-.8352;-4.7166,-1.9374,.8264;-5.1456,-1.1748,-.255;1.2477,-1.0593,1.8965;.5497,1.4827,.5844;1.7797,1.2973,1.8432;4.0831,.8128,1.333;4.6538,.5624,-.3211;4.1407,-1.7263,-.1843;3.5129,-1.5366,1.4544;3.4567,2.1011,-1.7293;.6303,-2.3653,-1.2408;2.3394,-2.712,-1.6044;1.6172,-3.2661,-.08;.5822,2.9414,-1.0751;1.5885,3.5345,-2.395;1.0504,1.8442,-2.3812;4.0631,3.1793,.4441;2.3708,3.6298,.7001;3.281,4.3369,-.6364;-1.1332,.5617,1.7402;-1.1408,-1.0925,2.3709;-3.1083,-2.3023,2.2045;-4.6528,.4031,-1.6259;-1.2219,.7206,-1.1882;-2.6638,1.6399,-1.667;-1.9212,1.8997,-.0873;-5.3532,-2.7099,1.2425;-6.1239,-1.3451,-.6909; Optimization cinmethylin CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 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 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4443 1.4427 1.4193 1.4244 1.5513 1.5504 1.5279 1.5504 1.5511 1.5095 1.5547 1.0988 1.0893 1.0911 1.5518 1.0915 1.0922 1.0913 1.0926 1.5346 1.5354 1.0972 1.0892 1.0924 1.0935 1.0941 1.0938 1.0908 1.0931 1.0948 1.0932 1.5064 1.1 1.0994 1.4094 1.3954 1.3971 1.5094 1.3941 1.0854 1.3948 1.0853 1.0915 1.0915 1.0958 1.3911 1.0841 1.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.4835 114.4919 101.9235 101.677 110.2113 107.9604 117.3485 115.7177 101.9373 101.939 111.1336 107.7593 116.1877 116.0571 108.7628 113.1085 109.2326 101.3485 111.3617 112.7825 102.1577 110.5014 112.7827 109.1989 113.5641 108.5033 101.4625 112.5806 109.862 113.3555 111.4035 108.0974 102.1473 109.3895 112.4291 111.4439 113.5229 107.844 112.6757 111.1958 105.589 111.2219 107.5712 108.2669 110.4984 109.7436 110.0769 109.4839 108.3668 108.6332 111.5916 110.1302 110.9475 107.3378 108.1154 108.5926 111.9995 110.9614 110.4187 107.9895 107.7654 107.5346 108.8605 110.2091 109.8887 110.2004 110.4699 107.2045 120.5319 119.733 119.7326 118.4255 121.1962 120.3782 121.2089 119.141 119.6497 121.5303 119.0227 119.4469 111.0064 111.1227 111.1053 108.8736 106.9947 107.5781 119.2907 120.1845 120.5239 119.8109 119.8845 120.3046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 46 -55.0482 56.3878 179.6362 56.2403 -55.0662 -179.3356 175.1647 -73.0639 53.4324 174.9851 54.0155 -63.9117 32.1588 -83.9255 154.4374 -74.454 169.4616 47.8246 152.6064 36.5221 -85.115 -34.9237 -156.4177 83.0562 71.8609 -49.6332 -170.1593 -154.3376 84.1683 -36.3577 54.6958 -179.657 -62.4493 -61.2983 64.3488 -178.4434 169.3227 -65.0301 52.1776 84.7609 -34.6419 -154.8134 -168.3971 72.2002 -47.9713 -36.2125 -155.6152 84.2133 31.9653 -86.2121 154.0054 -74.8756 166.947 47.1645 152.8692 34.6918 -85.0907 -61.5398 59.2914 178.8034 54.387 175.2181 -65.2699 -177.3815 -56.5504 62.9616 -114.8507 2.1745 123.4057 1.4017 118.4268 -120.3419 120.5616 -122.4132 -1.1819 1.7482 118.4528 -119.54 122.7005 -120.5949 1.4123 -115.1129 1.5917 123.5989 68.52 -172.3752 -52.1147 -57.1131 61.9918 -177.7478 -175.5159 -56.4111 63.8494 56.8634 -63.8988 176.9658 -176.6845 62.5533 -56.5821 -58.7013 -179.4635 61.401 -66.4481 112.9797 54.5268 -126.0454 172.8052 -7.7669 179.4982 -0.4125 0.0703 -179.8403 -179.7795 -0.0179 -0.347 179.4145 0.1618 -179.8836 -179.9268 0.0278 59.1947 -179.4856 -59.7401 -120.7142 0.6055 120.351 0.3876 -179.969 -179.3728 0.2706 -0.1219 179.9493 179.9238 -0.005 -0.152 179.7765 -179.7941 0.1344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00189 0.00193 0.00223 0.00310 0.00495 0.00505 0.00565 0.01017 0.01436 0.01637 0.01710 0.01723 0.01967 0.02084 0.02128 0.02251 0.02419 0.02494 0.02693 0.02851 0.02952 0.03167 0.03644 0.03871 0.03962 0.04098 0.04312 0.04314 0.04440 0.04495 0.04511 0.04545 0.04570 0.04646 0.04714 0.04846 0.05110 0.05504 0.05661 0.05682 0.05725 0.05792 0.05958 0.06045 0.06076 0.06147 0.07708 0.08110 0.08324 0.08500 0.09263 0.10465 0.10722 0.11079 0.11245 0.11864 0.11916 0.12083 0.12147 0.12240 0.12361 0.12527 0.12581 0.13357 0.13649 0.14240 0.14307 0.14459 0.14668 0.15063 0.15231 0.15276 0.15683 0.18456 0.18973 0.19114 0.19331 0.19456 0.19697 0.19843 0.20318 0.21140 0.21391 0.21600 0.22291 0.22774 0.23457 0.24711 0.25790 0.26816 0.27853 0.28683 0.29038 0.29513 0.30260 0.31114 0.31190 0.31645 0.31839 0.32188 0.32718 0.32904 0.32934 0.32997 0.33018 0.33194 0.33212 0.33361 0.33421 0.33589 0.33595 0.33731 0.33864 0.33991 0.34098 0.34119 0.34389 0.34493 0.34774 0.34900 0.35134 0.35364 0.35453 0.35611 0.35689 0.39475 0.41540 0.45010 0.46221 0.49116 0.50822 Angle between quadratic step and forces= 76.92 degrees. 1 2 0.00027847 0.00000006 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.72937 2.72626 2.68215 2.69170 2.93145 2.92977 2.88737 2.92974 2.93125 2.85253 2.93800 2.07649 2.05851 2.06192 2.93251 2.06255 2.06392 2.06222 2.06469 2.89996 2.90149 2.07341 2.05836 2.06430 2.06636 2.06750 2.06690 2.06126 2.06568 2.06880 2.06591 2.84663 2.07871 2.07763 2.66335 2.63692 2.64004 2.85235 2.63447 2.05119 2.63570 2.05098 2.06269 2.06256 2.07069 2.62873 2.04862 2.04930 1.71886 1.99826 1.77890 1.77460 1.92355 1.88427 2.04812 2.01966 1.77914 1.77917 1.93965 1.88076 2.02786 2.02558 1.89827 1.97412 1.90647 1.76886 1.94363 1.96843 1.78299 1.92861 1.96843 1.90588 1.98207 1.89374 1.77085 1.96490 1.91745 1.97843 1.94436 1.88666 1.78281 1.90921 1.96226 1.94506 1.98135 1.88223 1.96656 1.94073 1.84288 1.94119 1.87747 1.88961 1.92856 1.91539 1.92120 1.91085 1.89136 1.89601 1.94764 1.92213 1.93640 1.87340 1.88697 1.89530 1.95476 1.93664 1.92717 1.88477 1.88086 1.87683 1.89997 1.92351 1.91792 1.92336 1.92806 1.87107 2.10368 2.08974 2.08973 2.06692 2.11527 2.10100 2.11549 2.07940 2.08828 2.12110 2.07734 2.08474 1.93743 1.93946 1.93915 1.90020 1.86741 1.87759 2.08201 2.09762 2.10354 2.09109 2.09238 2.09971 -0.96077 0.98415 3.13524 0.98158 -0.96109 -3.13000 3.05720 -1.27521 0.93257 3.05407 0.94275 -1.11547 0.56128 -1.46478 2.69544 -1.29947 2.95766 0.83470 2.66348 0.63743 -1.48554 -0.60953 -2.73000 1.44960 1.25421 -0.86626 -2.96984 -2.69370 1.46901 -0.63456 0.95462 -3.13561 -1.08995 -1.06986 1.12310 -3.11442 2.95524 -1.13499 0.91067 1.47936 -0.60461 -2.70200 -2.93908 1.26013 -0.83726 -0.63203 -2.71600 1.46980 0.55790 -1.50469 2.68790 -1.30683 2.91377 0.82318 2.66807 0.60549 -1.48511 -1.07407 1.03483 3.12071 0.94923 3.05813 -1.13917 -3.09589 -0.98699 1.09889 -2.00452 0.03795 2.15384 0.02446 2.06694 -2.10036 2.10420 -2.13651 -0.02063 0.03051 2.06739 -2.08637 2.14153 -2.10478 0.02465 -2.00910 0.02778 2.15721 1.19590 -3.00851 -0.90957 -0.99681 1.08196 -3.10228 -3.06333 -0.98456 1.11438 0.99245 -1.11524 3.08864 -3.08373 1.09176 -0.98754 -1.02453 -3.13223 1.07165 -1.15974 1.97187 0.95167 -2.19991 3.01602 -0.13556 3.13283 -0.00720 0.00123 -3.13881 -3.13774 -0.00031 -0.00606 3.13137 0.00282 -3.13956 -3.14031 0.00048 1.03314 -3.13261 -1.04266 -2.10686 0.01057 2.10052 0.00676 -3.14105 -3.13065 0.00472 -0.00213 3.14071 3.14026 -0.00009 -0.00265 3.13769 -3.13800 0.00235 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00007 0.00053 0.00054 0.00060 0.00049 0.00050 0.00057 0.00049 0.00050 0.00056 -0.00000 -0.00004 0.00011 -0.00001 -0.00005 0.00010 0.00001 -0.00003 0.00012 -0.00007 -0.00013 -0.00004 -0.00014 -0.00021 -0.00011 -0.00004 -0.00011 -0.00001 -0.00045 -0.00045 -0.00041 -0.00041 -0.00041 -0.00037 -0.00042 -0.00042 -0.00038 -0.00029 -0.00027 -0.00028 -0.00032 -0.00030 -0.00031 -0.00032 -0.00030 -0.00031 -0.00025 -0.00021 -0.00024 -0.00019 -0.00018 -0.00014 0.00007 0.00002 0.00003 -0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00059 -0.00061 -0.00064 -0.00065 -0.00066 -0.00069 -0.00003 -0.00004 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00003 2.72932 2.72619 2.68219 2.69174 2.93146 2.92983 2.88737 2.92980 2.93126 2.85254 2.93800 2.07647 2.05849 2.06189 2.93247 2.06253 2.06390 2.06221 2.06466 2.89999 2.90150 2.07340 2.05835 2.06428 2.06634 2.06748 2.06688 2.06124 2.06567 2.06878 2.06589 2.84663 2.07868 2.07761 2.66335 2.63688 2.64002 2.85237 2.63446 2.05119 2.63569 2.05098 2.06267 2.06254 2.07069 2.62870 2.04862 2.04930 1.71889 1.99825 1.77892 1.77460 1.92358 1.88422 2.04813 2.01964 1.77913 1.77917 1.93965 1.88074 2.02783 2.02563 1.89826 1.97411 1.90645 1.76888 1.94363 1.96846 1.78296 1.92860 1.96836 1.90586 1.98205 1.89388 1.77085 1.96485 1.91743 1.97841 1.94436 1.88674 1.78281 1.90916 1.96223 1.94502 1.98135 1.88233 1.96655 1.94071 1.84291 1.94119 1.87746 1.88962 1.92848 1.91542 1.92119 1.91089 1.89134 1.89605 1.94760 1.92211 1.93636 1.87344 1.88698 1.89536 1.95473 1.93660 1.92716 1.88480 1.88089 1.87686 1.89996 1.92351 1.91789 1.92339 1.92804 1.87111 2.10369 2.08972 2.08974 2.06690 2.11530 2.10098 2.11549 2.07939 2.08829 2.12111 2.07734 2.08474 1.93740 1.93941 1.93912 1.90023 1.86747 1.87761 2.08201 2.09763 2.10352 2.09110 2.09239 2.09969 -0.96078 0.98411 3.13520 0.98155 -0.96109 -3.13007 3.05735 -1.27505 0.93274 3.05402 0.94267 -1.11558 0.56127 -1.46474 2.69536 -1.29947 2.95770 0.83462 2.66354 0.63753 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0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001413 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.915900e-08 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4443 1.4427 1.4193 1.4244 1.5513 1.5504 1.5279 1.5504 1.5511 1.5095 1.5547 1.0988 1.0893 1.0911 1.5518 1.0915 1.0922 1.0913 1.0926 1.5346 1.5354 1.0972 1.0892 1.0924 1.0935 1.0941 1.0938 1.0908 1.0931 1.0948 1.0932 1.5064 1.1 1.0994 1.4094 1.3954 1.3971 1.5094 1.3941 1.0854 1.3948 1.0853 1.0915 1.0915 1.0958 1.3911 1.0841 1.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.4835 114.4919 101.9235 101.677 110.2113 107.9604 117.3485 115.7177 101.9373 101.939 111.1336 107.7593 116.1877 116.0571 108.7628 113.1085 109.2326 101.3485 111.3617 112.7825 102.1577 110.5014 112.7827 109.1989 113.5641 108.5033 101.4625 112.5806 109.862 113.3555 111.4035 108.0974 102.1473 109.3895 112.4291 111.4439 113.5229 107.844 112.6757 111.1958 105.589 111.2219 107.5712 108.2669 110.4984 109.7436 110.0769 109.4839 108.3668 108.6332 111.5916 110.1302 110.9475 107.3378 108.1154 108.5926 111.9995 110.9614 110.4187 107.9895 107.7654 107.5346 108.8605 110.2091 109.8887 110.2004 110.4699 107.2045 120.5319 119.733 119.7326 118.4255 121.1962 120.3782 121.2089 119.141 119.6497 121.5303 119.0227 119.4469 111.0064 111.1227 111.1053 108.8736 106.9947 107.5781 119.2907 120.1845 120.5239 119.8109 119.8845 120.3046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 -55.0482 56.3878 179.6362 56.2403 -55.0662 -179.3356 175.1647 -73.0639 53.4324 174.9851 54.0155 -63.9117 32.1588 -83.9255 154.4374 -74.454 169.4616 47.8246 152.6064 36.5221 -85.115 -34.9237 -156.4177 83.0562 71.8609 -49.6332 -170.1593 -154.3376 84.1683 -36.3577 54.6958 -179.657 -62.4493 -61.2983 64.3488 -178.4434 169.3227 -65.0301 52.1776 84.7609 -34.6419 -154.8134 -168.3971 72.2002 -47.9713 -36.2125 -155.6152 84.2133 31.9653 -86.2121 154.0054 -74.8756 166.947 47.1645 152.8692 34.6918 -85.0907 -61.5398 59.2914 178.8034 54.387 175.2181 -65.2699 -177.3815 -56.5504 62.9616 -114.8507 2.1745 123.4057 1.4017 118.4268 -120.3419 120.5616 -122.4132 -1.1819 1.7482 118.4528 -119.54 122.7005 -120.5949 1.4123 -115.1129 1.5917 123.5989 68.52 -172.3752 -52.1147 -57.1131 61.9918 -177.7478 -175.5159 -56.4111 63.8494 56.8634 -63.8988 176.9658 -176.6845 62.5533 -56.5821 -58.7013 -179.4635 61.401 -66.4481 112.9797 54.5268 -126.0454 172.8052 -7.7669 179.4982 -0.4125 0.0703 -179.8403 -179.7795 -0.0179 -0.347 179.4145 0.1618 -179.8836 -179.9268 0.0278 59.1947 -179.4856 -59.7401 -120.7142 0.6055 120.351 0.3876 -179.969 -179.3728 0.2706 -0.1219 179.9493 179.9238 -0.005 -0.152 179.7765 -179.7941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1653.4954590049 46 46 46 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 -0.0513889300 0.000000 2.960788 0.000000 1.444318 3.407925 0.000000 1.442672 2.415297 2.186812 0.000000 2.325974 1.419333 2.416489 1.550352 0.000000 2.327715 2.482699 1.551257 2.401949 1.554724 0.000000 2.322951 4.273690 1.550367 2.413968 2.972852 2.508636 0.000000 2.326636 3.745417 2.401668 1.551150 2.505333 2.924936 1.551819 0.000000 2.438333 4.552019 1.527932 3.599730 3.804495 2.630348 2.606547 3.787026 0.000000 2.435197 2.801525 3.589608 1.509492 2.597637 3.779186 3.775931 2.596473 4.854252 0.000000 2.912125 4.510829 2.549006 4.203003 4.232380 3.170307 3.954759 4.855867 1.534595 5.216074 0.000000 3.799191 5.491006 2.527540 4.709039 4.617577 3.171138 3.147495 4.589844 1.535405 6.108985 2.533429 0.000000 4.238599 1.424387 4.379277 3.730921 2.391572 3.083770 5.268329 4.878741 5.391696 4.162713 5.228364 6.067021 0.000000 5.139073 2.384379 5.506678 4.786721 3.690170 4.360175 6.550689 6.118001 6.346058 4.880898 5.857963 7.133309 1.506371 0.000000 5.213000 3.029920 5.636232 5.234911 4.329029 4.693360 6.905104 6.663871 6.174609 5.340553 5.366303 7.028099 2.532315 1.409384 0.000000 6.286200 3.410276 6.730659 5.727965 4.679299 5.559728 7.635653 7.012149 7.674319 5.581568 7.236557 8.459475 2.510237 1.395398 2.425744 0.000000 6.414096 4.304304 6.948743 6.459814 5.659725 6.078298 8.236741 7.938021 7.406512 6.359896 6.455887 8.297155 3.800644 2.410943 1.397051 2.766507 0.000000 4.439472 3.072670 4.726007 4.845026 4.070038 3.991707 6.157012 6.212081 4.969882 5.227272 3.984353 5.814332 2.956491 2.543308 1.509396 3.818025 2.522459 0.000000 7.317637 4.593251 7.865178 6.873515 5.941242 6.774221 8.861480 8.239171 8.695805 6.574667 8.076293 9.538098 3.802558 2.430357 2.816939 1.394102 2.410286 4.326234 0.000000 7.369414 4.952579 7.956330 7.188662 6.352143 6.991121 9.124618 8.647711 8.574671 6.917260 7.732823 9.462801 4.303967 2.797786 2.436199 2.403358 1.394753 3.815197 1.391063 0.000000 3.272874 2.061411 3.195355 2.202744 1.098830 2.224338 3.324727 2.660778 4.637700 3.074078 5.220692 5.236483 2.603762 4.018278 4.928089 4.774130 6.232727 4.893598 6.122747 6.746572 0.000000 2.776876 2.485837 2.185556 3.126847 2.172015 1.089318 3.462241 3.924139 2.756620 4.317479 2.755931 3.286738 2.815016 3.862850 3.954924 5.175698 5.319494 3.084551 6.283993 6.340582 2.944538 0.000000 3.276702 3.261030 2.215360 3.180931 2.228016 1.091119 2.684477 3.275614 3.127426 4.602270 3.870194 3.154102 3.545437 4.935719 5.402162 6.050985 6.797702 4.772282 7.327908 7.646767 2.416555 1.769623 0.000000 3.277912 4.730602 2.212335 3.207131 3.352773 2.694180 1.091455 2.223136 3.091716 4.618181 4.495693 3.107837 5.497534 6.888403 7.340893 7.945351 8.715487 6.623425 9.233357 9.572995 3.444163 3.673467 2.408511 0.000000 2.757755 5.185065 2.178785 3.134672 3.963530 3.461034 1.092181 2.199553 2.711472 4.302306 4.137226 3.249401 6.260453 7.473618 7.716913 8.585351 9.009518 6.864232 9.765770 9.952478 4.376062 4.302450 3.672217 1.767690 0.000000 2.784304 4.538404 3.148586 2.172764 3.448965 3.932458 2.199380 1.091282 4.346043 2.690993 5.415338 5.245307 5.773049 6.910022 7.406440 7.750726 8.612930 6.957815 8.917258 9.302993 3.625500 4.876886 4.339073 2.958506 2.349524 0.000000 3.272859 3.949317 3.175660 2.212025 2.670262 3.266666 2.226049 1.092588 4.612087 3.089834 5.698695 5.197016 4.881107 6.213699 6.962118 6.968574 8.249682 6.682356 8.263151 8.833108 2.356853 4.319019 3.344672 2.420705 2.976612 1.765039 0.000000 2.649440 5.255737 2.107005 3.890348 4.468856 3.514995 2.735924 3.892459 1.097202 4.994935 2.139031 2.148814 6.251614 7.173300 6.974957 8.474048 8.154661 5.775180 9.467958 9.322243 5.292798 3.766473 4.027470 3.380779 2.404866 4.183716 4.834420 0.000000 2.712275 2.468677 3.965324 2.148614 2.820384 3.987519 4.507236 3.527029 5.080294 1.089239 5.117573 6.407908 3.785553 4.198984 4.516292 4.890121 5.420801 4.500881 5.748460 5.979152 3.453839 4.259642 4.924072 5.352295 5.060262 3.721256 4.032413 5.308041 0.000000 2.684839 3.824426 3.937806 2.141478 3.522907 4.490398 3.955024 2.823554 5.042455 1.092382 5.465061 6.369568 5.216166 5.879337 6.208400 6.587859 7.162296 5.976328 7.502993 7.759479 4.022310 5.058542 5.317257 4.908473 4.210100 2.496590 3.480608 4.942574 1.781426 0.000000 3.378309 3.103939 4.333104 2.146500 2.897377 4.293098 4.284945 2.877662 5.719418 1.093468 6.170716 6.852574 4.277449 5.029402 5.731452 5.499362 6.717923 5.854972 6.534747 7.080933 2.985446 4.912394 4.954786 4.971446 4.892549 2.958075 2.989891 5.908464 1.769947 1.775463 0.000000 3.381749 4.207756 2.890336 4.452806 4.090938 2.944299 4.375741 5.218992 2.188070 5.504611 1.094073 2.777992 4.645769 5.224826 4.706176 6.620087 5.816927 3.296897 7.449509 7.100957 5.027755 2.209708 3.557043 4.752452 4.775531 5.936620 5.919432 3.065377 5.309460 5.943737 6.371315 0.000000 3.872576 5.585612 3.487481 5.224238 5.320617 4.201240 4.750779 5.775508 2.169470 6.196017 1.093759 2.794249 6.256531 6.801337 6.177535 8.186002 7.161100 4.720364 8.948322 8.491478 6.295679 3.763769 4.796133 5.246753 4.746580 6.251128 6.651099 2.447016 6.087489 6.340891 7.183825 1.762532 0.000000 2.533097 4.171249 2.753116 3.870967 4.102647 3.416526 4.169133 4.762869 2.177529 4.613442 1.090771 3.485997 5.050344 5.515926 4.951807 6.849775 5.953946 3.638744 7.605678 7.212857 5.173725 3.029221 4.321538 4.904743 4.344133 5.208152 5.675000 2.506233 4.381391 4.798279 5.633054 1.768869 1.773939 0.000000 4.117821 5.921975 2.777535 4.827296 4.842797 3.503002 2.810945 4.349629 2.193123 6.267027 3.495767 1.093111 6.542402 7.742227 7.793799 9.010544 9.109969 6.679798 10.169080 10.210209 5.291723 3.904207 3.273131 2.528009 2.789755 4.946318 4.854234 2.500838 6.735443 6.471088 6.913818 3.805427 3.782913 4.340700 0.000000 4.141808 5.213170 2.817951 4.880057 4.429854 2.881398 3.576025 4.893036 2.181425 6.315902 2.811827 1.094761 5.543000 6.615703 6.555466 7.925201 7.838063 5.399970 9.013324 8.971752 4.967954 2.817802 2.663893 3.356798 3.957796 5.709878 5.344677 3.068900 6.537385 6.747564 6.980674 2.612276 3.193818 3.798169 1.769908 0.000000 4.602881 6.397040 3.477240 5.658593 5.626448 4.179327 4.118013 5.575584 2.173440 6.993816 2.755722 1.093231 6.949309 7.905867 7.646429 9.265620 8.840569 6.321070 10.269749 10.076318 6.298347 4.134894 4.200140 4.115962 4.028725 6.140503 6.238876 2.494827 7.232620 7.177043 7.802769 3.069733 2.569222 3.772723 1.766153 1.764885 0.000000 4.353473 2.078800 4.162678 4.080837 2.625357 2.723649 5.147734 5.077018 4.985128 4.823690 4.800801 5.436237 1.100007 2.150238 2.802918 3.263971 4.126593 2.834267 4.463368 4.805856 2.884555 2.239624 3.006033 5.238183 6.143189 6.062426 5.106006 5.955976 4.534730 5.827726 5.052731 4.065847 5.774476 4.837202 5.960974 4.772043 6.275762 0.000000 4.857521 2.074399 4.933881 4.064365 2.694359 3.582413 5.553478 5.002187 6.097425 4.436366 6.131893 6.669272 1.099433 2.153201 3.436776 2.593720 4.562360 4.037868 3.985623 4.789598 2.435376 3.560959 3.810373 5.656586 6.600288 5.901310 4.763909 6.938789 4.219107 5.526054 4.282296 5.578103 7.181302 6.000596 7.002988 6.117404 7.620658 1.770367 0.000000 6.554415 3.612942 6.944375 5.778833 4.694115 5.715270 7.657383 6.914462 8.035645 5.619715 7.788890 8.759787 2.695215 2.144866 3.405418 1.085443 3.851916 4.685947 2.149157 3.386905 4.540312 5.507398 6.081138 7.885449 8.650822 7.654211 6.707462 8.829687 5.084410 6.659818 5.336509 7.202213 8.791098 7.450948 9.196571 8.214220 9.642264 3.509917 2.315672 0.000000 6.782110 5.043475 7.327246 7.031480 6.342285 6.598713 8.707757 8.524475 7.583807 6.949296 6.459104 8.487217 4.673712 3.394258 2.144984 3.851831 1.085334 2.710023 3.390471 2.147482 7.025753 5.754740 7.362794 9.232548 9.399032 9.161820 8.940370 8.286014 5.976887 7.654739 7.427311 5.844009 7.025080 5.930766 9.378745 8.071746 8.910669 4.872773 5.526717 4.937236 0.000000 3.411289 2.511631 3.869185 3.907926 3.379733 3.369970 5.290816 5.303823 4.195311 4.284834 3.310937 5.238437 2.909844 2.855534 2.156597 4.169639 3.246976 1.091529 4.830750 4.456333 4.333854 2.619469 4.304805 5.874413 5.941491 5.979388 5.873447 4.907912 3.599440 4.963721 5.018169 2.863503 4.156038 2.801583 6.053251 4.993669 5.801593 2.934126 3.995118 4.920079 3.473263 0.000000 5.089296 4.095126 5.419456 5.682608 5.062671 4.876878 6.914657 7.056123 5.411803 5.994421 4.187586 6.264768 4.035933 3.446174 2.157992 4.583649 2.615946 1.091460 4.819574 4.009480 5.940037 3.926855 5.673004 7.430036 7.517995 7.735093 7.614854 6.138137 5.203312 6.631365 6.701810 3.546957 4.711829 3.787724 7.216541 5.908446 6.608818 3.887773 5.107842 5.543257 2.342616 1.775805 0.000000 4.592675 3.279273 4.535409 5.009707 4.025723 3.624613 5.960295 6.210218 4.691592 5.666451 3.790517 5.270322 2.924599 2.862554 2.161039 4.176912 3.249193 1.095764 4.834429 4.458351 4.767895 2.594321 4.217348 6.265052 6.713752 7.064302 6.611747 5.626595 5.102003 6.459222 6.261405 2.885865 4.507359 3.754384 6.142701 4.694117 5.771052 2.398114 3.950244 4.931327 3.473995 1.758212 1.764758 0.000000 8.238252 5.465208 8.809637 7.683733 6.770339 7.697133 9.723174 9.003141 9.706921 7.283229 9.134998 10.542863 4.663506 3.409779 3.901004 2.153719 3.397113 5.410315 1.084084 2.154563 6.835488 7.270129 8.203461 10.072865 10.643995 9.650838 8.945983 10.468580 6.487525 8.202528 7.116533 8.516902 10.020535 8.653143 11.135005 10.007300 11.302107 5.362862 4.651190 2.476141 4.290508 5.894446 5.883825 5.898714 0.000000 8.322859 6.002357 8.957129 8.185786 7.409771 8.038571 10.151584 9.666707 9.514395 7.832864 8.588935 10.422776 5.388401 3.882186 3.412790 3.390827 2.151419 4.673492 2.152551 1.084444 7.817663 7.359288 8.710332 10.627140 10.951480 10.284185 9.874589 10.234334 6.852885 8.621494 7.999206 7.968290 9.284150 8.031119 11.204214 9.942022 10.988188 5.869733 5.853972 4.288738 2.468655 5.342647 4.672857 5.343694 2.488876 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0062,-.3537,1.1322;.5895,-.8795,-.1914;-2.6434,.1887,-.0451;-1.5777,-1.6157,.5799;-.7287,-1.1621,-.6354;-1.5032,.1056,-1.0936;-3.68,-.9152,-.3776;-2.9092,-2.1969,.0364;-3.2205,1.5709,.2565;-.8646,-2.4494,1.6168;-2.1737,2.5375,.8266;-3.9115,2.1656,-.979;1.506,-.554,-1.2321;2.8226,-.1593,-.6156;2.9283,1.0152,.1563;3.9437,-.9692,-.8005;4.1679,1.3336,.7163;1.736,1.9133,.3806;5.176,-.6358,-.2402;5.2856,.5218,.5233;-.6906,-1.9406,-1.4099;-.8489,.973,-1.0152;-1.8747,.0435,-2.1177;-3.9766,-.909,-1.4279;-4.5775,-.7764,.2292;-3.4244,-2.7314,.8362;-2.7528,-2.897,-.7876;-3.9803,1.4106,1.0316;.0307,-1.9378,1.9678;-1.5314,-2.6377,2.4613;-.5664,-3.4093,1.1863;-1.4232,2.8059,.0772;-2.655,3.4641,1.1524;-1.658,2.0949,1.6798;-4.7002,1.5123,-1.3612;-3.192,2.3351,-1.7865;-4.3658,3.1295,-.7349;1.1101,.2708,-1.8429;1.6373,-1.4183,-1.8987;3.8492,-1.8764,-1.3888;4.2598,2.2348,1.3141;.9249,1.3717,.8706;2.0037,2.777,.9918;1.3415,2.2899,-.5698;6.0364,-1.2768,-.3949;6.2354,.795,.9698; 0.6556184 0.1929590 0.1676491 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= 596 RedAO= T EigKep= 1.07D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 4.93D-07 NBFU= 595 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.298000988709 -852.298000988695 0.000000000014 -852.298000989 2 8.484278533662e+02 -5.288978889017e+03 1.934808964587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14248 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= 820000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.73% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 2.02D+02 6.21D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 3.44D+01 1.64D+00. 138 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 3.03D-01 6.94D-02. 138 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 9.20D-04 5.03D-03. 138 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 1.82D-06 2.29D-04. 104 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 2.48D-09 4.62D-06. 18 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 2.61D-12 1.68D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 2.66D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 815 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.044 -7.909 209.090 10.904 12.728 171.541 335.509 -11.218 308.599 15.022 30.098 278.809 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT94171.700S Sat Sep 7 01:54:53 2024 -19.12604 -19.11613 -10.22474 -10.22455 -10.22424 -10.22351 -10.18278 -10.17896 -10.17662 -10.17380 -10.17308 -10.17136 -10.17018 -10.17010 -10.16930 -10.16918 -10.16256 -10.16069 -10.15398 -10.15304 -1.05526 -1.03320 -0.86221 -0.81605 -0.80266 -0.77750 -0.76681 -0.75556 -0.74400 -0.69518 -0.68599 -0.67750 -0.66854 -0.61218 -0.60446 -0.60083 -0.57585 -0.56000 -0.54659 -0.51168 -0.50459 -0.49470 -0.48698 -0.47954 -0.46043 -0.44918 -0.44903 -0.43836 -0.43203 -0.42037 -0.41519 -0.41411 -0.41101 -0.40755 -0.40171 -0.39390 -0.38485 -0.38202 -0.37514 -0.36911 -0.36127 -0.35582 -0.35286 -0.34536 -0.34223 -0.33717 -0.33505 -0.32997 -0.31969 -0.31142 -0.30471 -0.26988 -0.25811 -0.25257 -0.24374 -0.01679 -0.01082 -0.00501 0.00503 0.00806 0.01434 0.01722 0.02161 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2.55268 2.55764 2.56264 2.57360 2.58719 2.59249 2.60691 2.63278 2.63560 2.64919 2.65798 2.66339 2.66607 2.67856 2.68534 2.68978 2.69893 2.70912 2.71358 2.73019 2.73208 2.73472 2.73997 2.74154 2.75558 2.76426 2.76928 2.78067 2.78557 2.79493 2.82381 2.82905 2.83124 2.83565 2.85735 2.86152 2.88407 2.89410 2.89626 2.91534 2.92951 2.93625 2.94292 2.95639 2.96122 2.97743 2.98405 2.99118 3.01574 3.02895 3.03822 3.05306 3.06849 3.09703 3.09998 3.12436 3.12741 3.14264 3.16554 3.17699 3.18603 3.20345 3.23077 3.24026 3.26259 3.27298 3.29170 3.30703 3.32122 3.34911 3.37266 3.38266 3.40341 3.42985 3.46079 3.54268 3.56521 3.59461 3.64131 3.66286 3.70284 3.73225 3.78143 3.80543 3.80801 3.81259 3.83450 3.84653 3.84990 3.85096 3.85834 3.89345 3.96845 4.04135 4.05027 4.05335 4.08238 4.10167 4.13472 4.16923 4.17939 4.19036 4.23483 4.29560 4.30680 4.32218 4.32951 4.39488 4.43779 4.48474 4.86119 5.20900 5.25978 5.45618 5.53243 5.67423 5.77083 23.59173 23.77959 23.82400 23.84591 23.88300 23.91547 23.93599 23.94861 23.96997 23.97778 23.98125 23.99497 24.00796 24.01498 24.03715 24.08846 24.10275 24.19524 49.99870 50.02945 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 O O 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 0.014253 0.054750 -0.168580 -0.013137 -0.330437 -0.546220 -0.273524 -0.607555 0.566643 -0.032138 -0.609260 -0.560697 -0.788494 0.424563 0.847693 -0.150876 -0.363136 -0.727759 -0.362652 -0.094907 0.124517 0.135487 0.163124 0.148076 0.152728 0.147228 0.141841 0.138937 0.176277 0.147434 0.145694 0.129305 0.139142 0.171277 0.139841 0.144243 0.143750 0.143072 0.132041 0.112294 0.115005 0.194217 0.140685 0.149437 0.122909 0.122909 -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 O O C C C C C C C C C C C C C C C C C C 0.014253 0.054750 -0.168580 -0.013137 -0.205921 -0.247609 0.027280 -0.318486 0.705581 0.437267 -0.169536 -0.132863 -0.513381 0.424563 0.847693 -0.038582 -0.248131 -0.243421 -0.239742 0.028002 0.00000 -3.97299574e-01 -1.07220353e-01 -7.90691630e-01 2.60043739e+02 -7.90927914e+00 2.09090044e+02 1.09044683e+01 1.27276668e+01 1.71541285e+02 -3.1445 0.0001 0.0004 0.0008 0.8471 5.1477 28.7927 32.5135 46.1996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7816 32.5117 46.1967 66.6174 83.1079 125.8112 154.9725 164.6976 169.8365 197.9777 216.9683 228.5552 230.5330 247.9366 258.3971 269.1301 299.7820 317.6803 337.9780 345.8054 392.8532 417.9802 427.6908 451.5773 459.8565 466.7746 502.0661 525.3134 561.3714 573.8046 617.8395 626.9488 633.7962 661.1820 738.1408 753.3034 770.3979 796.1617 831.3480 853.2706 863.5450 876.4822 889.7394 893.6927 908.1553 919.4995 941.4334 946.9825 953.8342 958.8165 977.9654 978.5688 994.7216 1003.7449 1015.0527 1021.1956 1040.4446 1058.8508 1066.4938 1072.7003 1087.9073 1118.5152 1129.0172 1140.3409 1145.3569 1161.5957 1192.7037 1193.5264 1210.1324 1218.7714 1224.7866 1234.3652 1239.4502 1254.1505 1262.6216 1263.2995 1280.1895 1303.5543 1320.0787 1338.7101 1343.7700 1345.0414 1360.2462 1377.7735 1388.1712 1405.3354 1416.1830 1416.5192 1424.9320 1433.9804 1475.0350 1479.0264 1483.3791 1485.7304 1489.5696 1493.1320 1496.8056 1500.3412 1507.1992 1508.5878 1514.7523 1517.6709 1520.7155 1526.2312 1617.8451 1647.6555 2965.3426 2983.6857 2993.6406 3006.4971 3017.9527 3019.6751 3026.0282 3036.6468 3045.6249 3055.0730 3068.2510 3077.5756 3079.9179 3083.5329 3084.8866 3090.4115 3098.7524 3103.7012 3112.9581 3114.6036 3121.6287 3133.7979 3150.7766 3155.5618 3169.5139 3184.7570 3.7247 3.8987 3.5397 2.7380 3.4673 2.8134 3.0806 2.7759 1.5248 1.3767 1.8842 1.4459 1.8503 1.5112 1.3613 2.3018 2.5741 2.4306 2.7962 2.8035 2.7458 2.7178 2.7886 3.2606 2.8073 3.4431 2.8150 3.5736 3.8595 3.7556 3.3563 3.1269 4.3660 3.6059 2.6454 1.9938 2.1235 2.5302 2.9679 2.6410 3.3626 1.4203 2.4264 2.3301 2.2437 2.1083 1.3361 1.7835 1.4625 1.9092 2.6839 1.6255 1.3013 1.8676 1.6449 2.5641 1.7712 2.6769 1.6766 2.2001 2.8623 1.9279 1.8342 2.4240 1.8924 2.4384 1.9872 1.1320 2.5497 1.6264 1.6707 1.7733 1.9860 1.4657 1.3218 1.3142 1.7737 1.5825 1.5985 3.0081 1.7245 1.4893 1.7706 1.2451 1.5394 1.2492 1.2968 1.3778 1.2270 1.3521 1.2828 1.3570 1.0622 1.1267 1.0837 1.0444 1.0657 1.0556 1.1956 1.0898 1.1159 1.0911 1.3848 1.4638 5.7271 5.7656 1.0561 1.0836 1.1057 1.0833 1.0442 1.0360 1.0372 1.0377 1.0586 1.0616 1.0637 1.1012 1.0897 1.1051 1.0996 1.1018 1.1020 1.1050 1.1027 1.1002 1.1033 1.1002 1.0861 1.0889 1.0920 1.0975 0.0018 0.0024 0.0045 0.0072 0.0141 0.0262 0.0436 0.0444 0.0259 0.0318 0.0523 0.0445 0.0579 0.0547 0.0536 0.0982 0.1363 0.1445 0.1882 0.1975 0.2497 0.2798 0.3005 0.3918 0.3498 0.4420 0.4181 0.5810 0.7166 0.7286 0.7549 0.7242 1.0333 0.9288 0.8492 0.6666 0.7426 0.9449 1.2085 1.1329 1.4774 0.6429 1.1317 1.0965 1.0903 1.0502 0.6977 0.9423 0.7840 1.0341 1.5124 0.9171 0.7586 1.1086 0.9985 1.5754 1.1296 1.7683 1.1236 1.4916 1.9959 1.4211 1.3775 1.8572 1.4627 1.9385 1.6656 0.9501 2.1999 1.4233 1.4767 1.5919 1.7976 1.3583 1.2416 1.2357 1.7127 1.5844 1.6412 3.1763 1.8347 1.5875 1.9302 1.3925 1.7478 1.4536 1.5324 1.6288 1.4679 1.6381 1.6445 1.7490 1.3771 1.4653 1.4167 1.3718 1.4068 1.4000 1.6002 1.4613 1.5085 1.4807 1.8868 2.0089 8.8319 9.2220 5.4715 5.6838 5.8383 5.7692 5.6037 5.5657 5.5960 5.6380 5.7853 5.8379 5.9002 6.1449 6.0902 6.1910 6.1652 6.2001 6.2347 6.2716 6.2957 6.2880 6.3344 6.3661 6.3528 6.3886 6.4634 6.5586 0.0339 0.2162 0.2936 0.1289 0.0236 1.6418 0.7357 0.4870 0.6238 0.4711 1.1808 0.8243 0.9671 0.2108 0.0053 6.6730 0.2140 0.5142 0.1643 0.7964 0.6557 0.0170 0.6095 1.6726 1.1244 4.3094 3.1106 2.2520 3.8065 3.7615 3.3228 0.9551 4.9506 5.4646 9.4184 26.0238 29.7030 2.7360 4.1961 5.2165 17.3232 1.8454 1.0701 14.5489 17.4449 1.4157 0.6968 11.2162 3.4450 8.4296 0.3633 2.8533 0.0746 4.7751 1.3345 3.1668 8.7546 33.5460 20.0957 40.9767 111.7662 71.5816 11.9501 57.5832 16.7696 50.7406 1.4356 0.2115 6.7130 14.4907 6.7009 12.9431 4.5981 2.3113 8.0036 1.6225 2.4502 0.2143 1.4291 1.4074 4.3234 5.6388 5.1515 48.8188 2.8303 12.8505 4.4646 10.7146 7.4457 6.7962 1.3969 9.5618 2.6762 3.0692 1.3846 0.7983 5.6134 6.5704 9.9561 17.9649 2.3200 25.6090 8.5405 4.9261 0.3504 3.1970 34.2999 57.5449 33.7840 13.2566 31.4546 17.1621 30.5874 14.9243 42.4044 40.3043 20.4265 7.6812 16.0813 7.3891 76.6944 30.1031 6.3249 59.9451 10.5117 17.7894 17.1942 11.3594 10.0102 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Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction cinmethylin CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 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 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 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 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0.000000 8.322859 6.002357 8.957129 8.185786 7.409771 8.038571 10.151584 9.666707 9.514395 7.832864 8.588935 10.422776 5.388401 3.882186 3.412790 3.390827 2.151419 4.673492 2.152551 1.084444 7.817663 7.359288 8.710332 10.627140 10.951480 10.284185 9.874589 10.234334 6.852885 8.621494 7.999206 7.968290 9.284150 8.031119 11.204214 9.942022 10.988188 5.869733 5.853972 4.288738 2.468655 5.342647 4.672857 5.343694 2.488876 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0062,-.3537,1.1322;.5895,-.8795,-.1914;-2.6434,.1887,-.0451;-1.5777,-1.6157,.5799;-.7287,-1.1621,-.6354;-1.5032,.1056,-1.0936;-3.68,-.9152,-.3776;-2.9092,-2.1969,.0364;-3.2205,1.5709,.2565;-.8646,-2.4494,1.6168;-2.1737,2.5375,.8266;-3.9115,2.1656,-.979;1.506,-.554,-1.2321;2.8226,-.1593,-.6156;2.9283,1.0152,.1563;3.9437,-.9692,-.8005;4.1679,1.3336,.7163;1.736,1.9133,.3806;5.176,-.6358,-.2402;5.2856,.5218,.5233;-.6906,-1.9406,-1.4099;-.8489,.973,-1.0152;-1.8747,.0435,-2.1177;-3.9766,-.909,-1.4279;-4.5775,-.7764,.2292;-3.4244,-2.7314,.8362;-2.7528,-2.897,-.7876;-3.9803,1.4106,1.0316;.0307,-1.9378,1.9678;-1.5314,-2.6377,2.4613;-.5664,-3.4093,1.1863;-1.4232,2.8059,.0772;-2.655,3.4641,1.1524;-1.658,2.0949,1.6798;-4.7002,1.5123,-1.3612;-3.192,2.3351,-1.7865;-4.3658,3.1295,-.7349;1.1101,.2708,-1.8429;1.6373,-1.4183,-1.8987;3.8492,-1.8764,-1.3888;4.2598,2.2348,1.3141;.9249,1.3717,.8706;2.0037,2.777,.9918;1.3415,2.2899,-.5698;6.0364,-1.2768,-.3949;6.2354,.795,.9698; 0.6556184 0.1929590 0.1676491 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= 596 RedAO= T EigKep= 1.07D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 4.93D-07 NBFU= 595 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.298000988780 -852.298000989 1 8.484278537167e+02 -5.288978884021e+03 1.934808959241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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. PT576S Sat Sep 7 01:56:08 2024 -19.12604 -19.11613 -10.22474 -10.22455 -10.22424 -10.22351 -10.18278 -10.17896 -10.17662 -10.17380 -10.17308 -10.17136 -10.17018 -10.17010 -10.16930 -10.16918 -10.16256 -10.16069 -10.15398 -10.15304 -1.05526 -1.03320 -0.86221 -0.81605 -0.80266 -0.77750 -0.76681 -0.75556 -0.74400 -0.69518 -0.68599 -0.67750 -0.66854 -0.61218 -0.60446 -0.60083 -0.57585 -0.56000 -0.54659 -0.51168 -0.50459 -0.49470 -0.48698 -0.47954 -0.46043 -0.44918 -0.44903 -0.43836 -0.43203 -0.42037 -0.41519 -0.41411 -0.41101 -0.40755 -0.40171 -0.39390 -0.38485 -0.38202 -0.37514 -0.36911 -0.36127 -0.35582 -0.35286 -0.34536 -0.34223 -0.33717 -0.33505 -0.32997 -0.31969 -0.31142 -0.30471 -0.26988 -0.25811 -0.25257 -0.24374 -0.01679 -0.01082 -0.00501 0.00503 0.00806 0.01434 0.01722 0.02161 0.02823 0.03337 0.03733 0.03807 0.04148 0.05231 0.05324 0.05545 0.05844 0.06191 0.06611 0.06802 0.07405 0.07858 0.08070 0.08675 0.08725 0.09019 0.09247 0.09758 0.09861 0.10421 0.10749 0.10980 0.11354 0.11845 0.12172 0.12491 0.12676 0.12800 0.13516 0.13613 0.14140 0.14338 0.14550 0.14941 0.15232 0.15698 0.15927 0.16233 0.16355 0.16589 0.16911 0.17254 0.17453 0.17773 0.18237 0.18430 0.18568 0.18898 0.19023 0.19360 0.19881 0.20104 0.20482 0.20929 0.20981 0.21097 0.21280 0.21415 0.21490 0.21714 0.22274 0.22363 0.22518 0.22908 0.23164 0.23272 0.23543 0.23645 0.24150 0.24549 0.24838 0.25202 0.25453 0.25763 0.26223 0.26401 0.26476 0.26570 0.27409 0.27504 0.27686 0.27913 0.28414 0.28595 0.28964 0.29354 0.29571 0.30043 0.30485 0.30905 0.31065 0.31675 0.31989 0.32230 0.32474 0.33148 0.33244 0.34252 0.34501 0.34726 0.35729 0.35984 0.36587 0.37002 0.37801 0.37976 0.38468 0.38747 0.39646 0.39824 0.40477 0.41015 0.41302 0.41981 0.42529 0.42985 0.43607 0.44618 0.45329 0.46540 0.46945 0.48685 0.49266 0.50414 0.51878 0.52170 0.52408 0.53289 0.53790 0.54799 0.55023 0.55342 0.55868 0.56286 0.56941 0.57373 0.57564 0.58060 0.58590 0.59402 0.59541 0.60473 0.60836 0.61320 0.61970 0.62923 0.63347 0.63816 0.64302 0.64915 0.65454 0.65894 0.66547 0.66723 0.67292 0.67479 0.67758 0.68473 0.68672 0.68744 0.69255 0.70007 0.70389 0.70665 0.70803 0.71609 0.71668 0.72024 0.72385 0.72705 0.72859 0.73291 0.73629 0.74237 0.74723 0.75134 0.75601 0.76818 0.77054 0.77964 0.78090 0.78442 0.79490 0.80429 0.81132 0.81564 0.82116 0.82661 0.83290 0.84184 0.85053 0.85578 0.86219 0.87331 0.87992 0.88735 0.91797 0.92426 0.93164 0.94388 0.95530 0.95887 0.96396 0.97615 0.98991 0.99146 1.00899 1.01509 1.02201 1.03482 1.04386 1.05316 1.06863 1.07680 1.08559 1.10652 1.11044 1.12460 1.13194 1.14798 1.15824 1.16217 1.17777 1.19113 1.21213 1.21992 1.24170 1.24971 1.25198 1.28398 1.28994 1.32309 1.32993 1.33192 1.34224 1.37292 1.38668 1.39888 1.42005 1.43178 1.43940 1.45626 1.45827 1.46707 1.47277 1.47732 1.47877 1.48990 1.49436 1.50402 1.50432 1.50690 1.51878 1.52190 1.52674 1.53405 1.54108 1.54979 1.55264 1.55971 1.56899 1.57294 1.57776 1.58070 1.58289 1.58819 1.60070 1.60400 1.60591 1.61650 1.62313 1.63412 1.64220 1.64483 1.64952 1.66417 1.66790 1.66993 1.67712 1.68137 1.70263 1.70517 1.71355 1.71842 1.72303 1.72842 1.73746 1.74609 1.75013 1.75292 1.75983 1.76164 1.77342 1.78717 1.79028 1.79152 1.80542 1.80795 1.81918 1.82482 1.83654 1.83968 1.84303 1.85642 1.86278 1.87833 1.88320 1.89858 1.90146 1.90632 1.91378 1.92722 1.93444 1.93668 1.93985 1.94924 1.95491 1.97007 1.97428 1.98100 1.99177 2.00690 2.02393 2.03902 2.05045 2.05286 2.06225 2.07066 2.07839 2.08971 2.09623 2.11931 2.12512 2.13039 2.14666 2.15149 2.15568 2.15935 2.17223 2.17692 2.19368 2.21171 2.22570 2.24267 2.25624 2.26779 2.28173 2.29524 2.30288 2.31543 2.32500 2.33946 2.35586 2.37892 2.38517 2.38802 2.39423 2.40361 2.40970 2.41837 2.43313 2.45980 2.47198 2.48233 2.48308 2.49880 2.50278 2.51624 2.51945 2.52335 2.53378 2.53508 2.54228 2.55268 2.55764 2.56264 2.57360 2.58719 2.59249 2.60691 2.63278 2.63560 2.64919 2.65798 2.66339 2.66607 2.67856 2.68534 2.68978 2.69893 2.70912 2.71358 2.73019 2.73208 2.73472 2.73997 2.74154 2.75558 2.76426 2.76928 2.78067 2.78557 2.79493 2.82381 2.82905 2.83124 2.83565 2.85735 2.86152 2.88407 2.89410 2.89626 2.91534 2.92951 2.93625 2.94292 2.95639 2.96122 2.97743 2.98405 2.99118 3.01574 3.02895 3.03822 3.05306 3.06849 3.09703 3.09998 3.12436 3.12741 3.14264 3.16554 3.17699 3.18603 3.20345 3.23077 3.24026 3.26259 3.27298 3.29170 3.30703 3.32122 3.34911 3.37266 3.38266 3.40341 3.42985 3.46079 3.54268 3.56521 3.59461 3.64131 3.66286 3.70284 3.73225 3.78143 3.80543 3.80801 3.81259 3.83450 3.84653 3.84990 3.85096 3.85834 3.89345 3.96845 4.04135 4.05027 4.05335 4.08238 4.10167 4.13472 4.16923 4.17939 4.19036 4.23483 4.29560 4.30680 4.32218 4.32951 4.39488 4.43779 4.48474 4.86119 5.20900 5.25978 5.45618 5.53243 5.67423 5.77083 23.59173 23.77959 23.82400 23.84591 23.88300 23.91547 23.93599 23.94861 23.96997 23.97778 23.98125 23.99497 24.00796 24.01498 24.03715 24.08846 24.10275 24.19524 49.99870 50.02945 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 O O 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 0.014253 0.054750 -0.168580 -0.013137 -0.330437 -0.546220 -0.273524 -0.607555 0.566643 -0.032138 -0.609260 -0.560697 -0.788494 0.424563 0.847693 -0.150876 -0.363136 -0.727759 -0.362652 -0.094907 0.124517 0.135487 0.163124 0.148076 0.152728 0.147228 0.141841 0.138937 0.176277 0.147434 0.145694 0.129305 0.139142 0.171277 0.139841 0.144243 0.143750 0.143072 0.132041 0.112294 0.115005 0.194217 0.140685 0.149437 0.122909 0.122909 -0.00000 -1.0098 -0.2725 -2.0097 2.2656 -119.6210 -119.4571 -125.5559 0.3266 3.1401 3.6722 1.9237 2.0876 -4.0113 0.3266 3.1401 3.6722 1.5368 -10.4194 0.2489 -4.3959 -8.0220 12.8087 -6.9459 -4.9527 4.0997 13.0879 -6632.0294 -1870.3747 -723.7603 -55.3800 67.0368 -1.8424 19.8119 -0.6887 2.8742 -1433.2724 -1311.1208 -421.8648 69.7589 -12.1995 10.6422 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction cinmethylin CONF104 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.298001 RMSD=3.104e-09 Dipole=0.3941648,0.2748085,0.7507667 Quadrupole=1.4448683,-0.2383868,-1.2064815,0.8393715,3.0217759,-2.8287346 PG=C01 [X(C18H26O2)] 0 2.0921614737 -0.0843526452 -1.1115149845 0 -0.2615907586 -0.8657563199 0.5057435941 0 2.5159660957 0.9704484041 -0.2205379949 0 2.0423314091 -1.1634592047 -0.1552991958 0 1.0714958475 -0.599826111 0.9139930932 0 1.4284821659 0.9130654197 0.8842167775 0 3.8241917083 0.379665732 0.3652591405 0 3.4739167173 -1.1302086295 0.4409586151 0 2.6668812113 2.2821373552 -0.989480526 0 1.6287125597 -2.456591525 -0.8150673555 0 1.3945008064 2.6686755972 -1.7553901776 0 3.1254583361 3.4184176884 -0.0642556171 0 -1.255464866 -0.4938029005 1.4558709426 0 -2.6163118879 -0.714668937 0.8488550028 0 -3.0464323768 0.0615031121 -0.2460952247 0 -3.4530828955 -1.7037248553 1.3672364779 0 -4.3125970718 -0.187675196 -0.7813420016 0 -2.1669191713 1.1374514151 -0.8352205205 0 -4.7165547314 -1.9374160885 0.8263594042 0 -5.1456300597 -1.1747642419 -0.2549881708 0 1.2476603129 -1.0593280844 1.8964650853 0 0.5496714345 1.482657655 0.5844349712 0 1.7796550286 1.2973386053 1.8431496819 0 4.083122313 0.8128279769 1.3330400325 0 4.6538392429 0.5624289381 -0.3211393869 0 4.1407304929 -1.7262945996 -0.18429167 0 3.5129420862 -1.5366356549 1.4543893761 0 3.4566792988 2.1010562413 -1.7292641371 0 0.6302800117 -2.3652796054 -1.2407851218 0 2.3394010334 -2.7119605533 -1.6043754364 0 1.6171639046 -3.2660840918 -0.0800429754 0 0.5822392092 2.9413751692 -1.0750511524 0 1.5885167538 3.534482251 -2.3949563725 0 1.0503846783 1.8441910943 -2.3811615186 0 4.0631420587 3.1793248292 0.4441501552 0 2.3707687975 3.6298019983 0.700115296 0 3.2810136817 4.336893544 -0.6364080752 0 -1.1331703897 0.5617502408 1.7402407432 0 -1.1408339508 -1.0924740511 2.3708608247 0 -3.1083209895 -2.3022928439 2.2045192985 0 -4.652828655 0.4030495822 -1.6258750743 0 -1.2219106529 0.7205914608 -1.1882381775 0 -2.6637972764 1.6399452959 -1.6670245218 0 -1.9212356888 1.8996558614 -0.0873017235 0 -5.3532419947 -2.709876303 1.2424995025 0 -6.1238942929 -1.3450967245 -0.6908845028 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0922,-.0844,-1.1115;-.2616,-.8658,.5057;2.516,.9704,-.2205;2.0423,-1.1635,-.1553;1.0715,-.5998,.914;1.4285,.9131,.8842;3.8242,.3797,.3653;3.4739,-1.1302,.441;2.6669,2.2821,-.9895;1.6287,-2.4566,-.8151;1.3945,2.6687,-1.7554;3.1255,3.4184,-.0643;-1.2555,-.4938,1.4559;-2.6163,-.7147,.8489;-3.0464,.0615,-.2461;-3.4531,-1.7037,1.3672;-4.3126,-.1877,-.7813;-2.1669,1.1375,-.8352;-4.7166,-1.9374,.8264;-5.1456,-1.1748,-.255;1.2477,-1.0593,1.8965;.5497,1.4827,.5844;1.7797,1.2973,1.8432;4.0831,.8128,1.333;4.6538,.5624,-.3211;4.1407,-1.7263,-.1843;3.5129,-1.5366,1.4544;3.4567,2.1011,-1.7293;.6303,-2.3653,-1.2408;2.3394,-2.712,-1.6044;1.6172,-3.2661,-.08;.5822,2.9414,-1.0751;1.5885,3.5345,-2.395;1.0504,1.8442,-2.3812;4.0631,3.1793,.4441;2.3708,3.6298,.7001;3.281,4.3369,-.6364;-1.1332,.5617,1.7402;-1.1408,-1.0925,2.3709;-3.1083,-2.3023,2.2045;-4.6528,.4031,-1.6259;-1.2219,.7206,-1.1882;-2.6638,1.6399,-1.667;-1.9212,1.8997,-.0873;-5.3532,-2.7099,1.2425;-6.1239,-1.3451,-.6909; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum cinmethylin CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 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 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 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 616 A 596 A 596 928 616 75 75 1653.4954590049 46 46 46 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 -0.0513889300 0.000000 2.960788 0.000000 1.444318 3.407925 0.000000 1.442672 2.415297 2.186812 0.000000 2.325974 1.419333 2.416489 1.550352 0.000000 2.327715 2.482699 1.551257 2.401949 1.554724 0.000000 2.322951 4.273690 1.550367 2.413968 2.972852 2.508636 0.000000 2.326636 3.745417 2.401668 1.551150 2.505333 2.924936 1.551819 0.000000 2.438333 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1.768869 1.773939 0.000000 4.117821 5.921975 2.777535 4.827296 4.842797 3.503002 2.810945 4.349629 2.193123 6.267027 3.495767 1.093111 6.542402 7.742227 7.793799 9.010544 9.109969 6.679798 10.169080 10.210209 5.291723 3.904207 3.273131 2.528009 2.789755 4.946318 4.854234 2.500838 6.735443 6.471088 6.913818 3.805427 3.782913 4.340700 0.000000 4.141808 5.213170 2.817951 4.880057 4.429854 2.881398 3.576025 4.893036 2.181425 6.315902 2.811827 1.094761 5.543000 6.615703 6.555466 7.925201 7.838063 5.399970 9.013324 8.971752 4.967954 2.817802 2.663893 3.356798 3.957796 5.709878 5.344677 3.068900 6.537385 6.747564 6.980674 2.612276 3.193818 3.798169 1.769908 0.000000 4.602881 6.397040 3.477240 5.658593 5.626448 4.179327 4.118013 5.575584 2.173440 6.993816 2.755722 1.093231 6.949309 7.905867 7.646429 9.265620 8.840569 6.321070 10.269749 10.076318 6.298347 4.134894 4.200140 4.115962 4.028725 6.140503 6.238876 2.494827 7.232620 7.177043 7.802769 3.069733 2.569222 3.772723 1.766153 1.764885 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0.000000 8.322859 6.002357 8.957129 8.185786 7.409771 8.038571 10.151584 9.666707 9.514395 7.832864 8.588935 10.422776 5.388401 3.882186 3.412790 3.390827 2.151419 4.673492 2.152551 1.084444 7.817663 7.359288 8.710332 10.627140 10.951480 10.284185 9.874589 10.234334 6.852885 8.621494 7.999206 7.968290 9.284150 8.031119 11.204214 9.942022 10.988188 5.869733 5.853972 4.288738 2.468655 5.342647 4.672857 5.343694 2.488876 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0062,-.3537,1.1322;.5895,-.8795,-.1914;-2.6434,.1887,-.0451;-1.5777,-1.6157,.5799;-.7287,-1.1621,-.6354;-1.5032,.1056,-1.0936;-3.68,-.9152,-.3776;-2.9092,-2.1969,.0364;-3.2205,1.5709,.2565;-.8646,-2.4494,1.6168;-2.1737,2.5375,.8266;-3.9115,2.1656,-.979;1.506,-.554,-1.2321;2.8226,-.1593,-.6156;2.9283,1.0152,.1563;3.9437,-.9692,-.8005;4.1679,1.3336,.7163;1.736,1.9133,.3806;5.176,-.6358,-.2402;5.2856,.5218,.5233;-.6906,-1.9406,-1.4099;-.8489,.973,-1.0152;-1.8747,.0435,-2.1177;-3.9766,-.909,-1.4279;-4.5775,-.7764,.2292;-3.4244,-2.7314,.8362;-2.7528,-2.897,-.7876;-3.9803,1.4106,1.0316;.0307,-1.9378,1.9678;-1.5314,-2.6377,2.4613;-.5664,-3.4093,1.1863;-1.4232,2.8059,.0772;-2.655,3.4641,1.1524;-1.658,2.0949,1.6798;-4.7002,1.5123,-1.3612;-3.192,2.3351,-1.7865;-4.3658,3.1295,-.7349;1.1101,.2708,-1.8429;1.6373,-1.4183,-1.8987;3.8492,-1.8764,-1.3888;4.2598,2.2348,1.3141;.9249,1.3717,.8706;2.0037,2.777,.9918;1.3415,2.2899,-.5698;6.0364,-1.2768,-.3949;6.2354,.795,.9698; 0.6556184 0.1929590 0.1676491 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= 596 RedAO= T EigKep= 1.07D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 4.93D-07 NBFU= 595 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.298000988779 -852.298000989 1 8.484278537168e+02 -5.288978884021e+03 1.934808959241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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 5.2138 237.80 0.0028 0.000 73 77 0.10797 74 76 0.35675 74 77 0.26023 75 76 -0.36938 75 77 0.37850 -852.106397079 2 Singlet-A 5.7440 215.85 0.0190 0.000 72 76 0.13931 73 76 -0.24680 74 76 0.37334 74 77 -0.18579 75 76 0.41562 75 77 0.25533 3 Singlet-A 5.8525 211.85 0.0091 0.000 72 76 -0.23517 73 76 0.54888 74 77 -0.17309 75 76 0.20695 75 77 0.24637 4 Singlet-A 5.9296 209.09 0.0037 0.000 75 78 0.59481 75 79 -0.18154 75 80 -0.30466 5 Singlet-A 6.0638 204.47 0.0073 0.000 72 77 -0.22926 73 77 0.58801 74 77 -0.28115 6 Singlet-A 6.1104 202.91 0.0111 0.000 73 78 -0.34949 74 78 0.45556 74 79 -0.13689 74 80 -0.12573 75 78 0.10039 75 80 0.27417 75 81 -0.10836 7 Singlet-A 6.1697 200.96 0.0088 0.000 74 78 -0.26571 75 78 0.30074 75 79 0.32270 75 80 0.33316 75 81 -0.19580 75 82 0.20100 8 Singlet-A 6.2088 199.69 0.0203 0.000 72 76 0.18303 73 78 0.47825 73 79 -0.10140 74 78 0.24819 74 79 -0.16069 74 80 -0.28462 75 79 0.10808 9 Singlet-A 6.2478 198.45 0.0017 0.000 73 78 -0.13892 75 79 0.48610 75 80 -0.38699 75 82 0.17319 75 83 -0.16167 10 Singlet-A 6.2659 197.87 0.0031 0.000 72 76 0.60290 73 76 0.26447 73 78 -0.19092 PT32533.400S Sat Sep 7 03:04:20 2024 -19.12604 -19.11613 -10.22474 -10.22455 -10.22424 -10.22351 -10.18278 -10.17896 -10.17662 -10.17380 -10.17308 -10.17136 -10.17018 -10.17010 -10.16930 -10.16918 -10.16256 -10.16069 -10.15398 -10.15304 -1.05526 -1.03320 -0.86221 -0.81605 -0.80266 -0.77750 -0.76681 -0.75556 -0.74400 -0.69518 -0.68599 -0.67750 -0.66854 -0.61218 -0.60446 -0.60083 -0.57585 -0.56000 -0.54659 -0.51168 -0.50459 -0.49470 -0.48698 -0.47954 -0.46043 -0.44918 -0.44903 -0.43836 -0.43203 -0.42037 -0.41519 -0.41411 -0.41101 -0.40755 -0.40171 -0.39390 -0.38485 -0.38202 -0.37514 -0.36911 -0.36127 -0.35582 -0.35286 -0.34536 -0.34223 -0.33717 -0.33505 -0.32997 -0.31969 -0.31142 -0.30471 -0.26988 -0.25811 -0.25257 -0.24374 -0.01679 -0.01082 -0.00501 0.00503 0.00806 0.01434 0.01722 0.02161 0.02823 0.03337 0.03733 0.03807 0.04148 0.05231 0.05324 0.05545 0.05844 0.06191 0.06611 0.06802 0.07405 0.07858 0.08070 0.08675 0.08725 0.09019 0.09247 0.09758 0.09861 0.10421 0.10749 0.10980 0.11354 0.11845 0.12172 0.12491 0.12676 0.12800 0.13516 0.13613 0.14140 0.14338 0.14550 0.14941 0.15232 0.15698 0.15927 0.16233 0.16355 0.16589 0.16911 0.17254 0.17453 0.17773 0.18237 0.18430 0.18568 0.18898 0.19023 0.19360 0.19881 0.20104 0.20482 0.20929 0.20981 0.21097 0.21280 0.21415 0.21490 0.21714 0.22274 0.22363 0.22518 0.22908 0.23164 0.23272 0.23543 0.23645 0.24150 0.24549 0.24838 0.25202 0.25453 0.25763 0.26223 0.26401 0.26476 0.26570 0.27409 0.27504 0.27686 0.27913 0.28414 0.28595 0.28964 0.29354 0.29571 0.30043 0.30485 0.30905 0.31065 0.31675 0.31989 0.32230 0.32474 0.33148 0.33244 0.34252 0.34501 0.34726 0.35729 0.35984 0.36587 0.37002 0.37801 0.37976 0.38468 0.38747 0.39646 0.39824 0.40477 0.41015 0.41302 0.41981 0.42529 0.42985 0.43607 0.44618 0.45329 0.46540 0.46945 0.48685 0.49266 0.50414 0.51878 0.52170 0.52408 0.53289 0.53790 0.54799 0.55023 0.55342 0.55868 0.56286 0.56941 0.57373 0.57564 0.58060 0.58590 0.59402 0.59541 0.60473 0.60836 0.61320 0.61970 0.62923 0.63347 0.63816 0.64302 0.64915 0.65454 0.65894 0.66547 0.66723 0.67292 0.67479 0.67758 0.68473 0.68672 0.68744 0.69255 0.70007 0.70389 0.70665 0.70803 0.71609 0.71668 0.72024 0.72385 0.72705 0.72859 0.73291 0.73629 0.74237 0.74723 0.75134 0.75601 0.76818 0.77054 0.77964 0.78090 0.78442 0.79490 0.80429 0.81132 0.81564 0.82116 0.82661 0.83290 0.84184 0.85053 0.85578 0.86219 0.87331 0.87992 0.88735 0.91797 0.92426 0.93164 0.94388 0.95530 0.95887 0.96396 0.97615 0.98991 0.99146 1.00899 1.01509 1.02201 1.03482 1.04386 1.05316 1.06863 1.07680 1.08559 1.10652 1.11044 1.12460 1.13194 1.14798 1.15824 1.16217 1.17777 1.19113 1.21213 1.21992 1.24170 1.24971 1.25198 1.28398 1.28994 1.32309 1.32993 1.33192 1.34224 1.37292 1.38668 1.39888 1.42005 1.43178 1.43940 1.45626 1.45827 1.46707 1.47277 1.47732 1.47877 1.48990 1.49436 1.50402 1.50432 1.50690 1.51878 1.52190 1.52674 1.53405 1.54108 1.54979 1.55264 1.55971 1.56899 1.57294 1.57776 1.58070 1.58289 1.58819 1.60070 1.60400 1.60591 1.61650 1.62313 1.63412 1.64220 1.64483 1.64952 1.66417 1.66790 1.66993 1.67712 1.68137 1.70263 1.70517 1.71355 1.71842 1.72303 1.72842 1.73746 1.74609 1.75013 1.75292 1.75983 1.76164 1.77342 1.78717 1.79028 1.79152 1.80542 1.80795 1.81918 1.82482 1.83654 1.83968 1.84303 1.85642 1.86278 1.87833 1.88320 1.89858 1.90146 1.90632 1.91378 1.92722 1.93444 1.93668 1.93985 1.94924 1.95491 1.97007 1.97428 1.98100 1.99177 2.00690 2.02393 2.03902 2.05045 2.05286 2.06225 2.07066 2.07839 2.08971 2.09623 2.11931 2.12512 2.13039 2.14666 2.15149 2.15568 2.15935 2.17223 2.17692 2.19368 2.21171 2.22570 2.24267 2.25624 2.26779 2.28173 2.29524 2.30288 2.31543 2.32500 2.33946 2.35586 2.37892 2.38517 2.38802 2.39423 2.40361 2.40970 2.41837 2.43313 2.45980 2.47198 2.48233 2.48308 2.49880 2.50278 2.51624 2.51945 2.52335 2.53378 2.53508 2.54228 2.55268 2.55764 2.56264 2.57360 2.58719 2.59249 2.60691 2.63278 2.63560 2.64919 2.65798 2.66339 2.66607 2.67856 2.68534 2.68978 2.69893 2.70912 2.71358 2.73019 2.73208 2.73472 2.73997 2.74154 2.75558 2.76426 2.76928 2.78067 2.78557 2.79493 2.82381 2.82905 2.83124 2.83565 2.85735 2.86152 2.88407 2.89410 2.89626 2.91534 2.92951 2.93625 2.94292 2.95639 2.96122 2.97743 2.98405 2.99118 3.01574 3.02895 3.03822 3.05306 3.06849 3.09703 3.09998 3.12436 3.12741 3.14264 3.16554 3.17699 3.18603 3.20345 3.23077 3.24026 3.26259 3.27298 3.29170 3.30703 3.32122 3.34911 3.37266 3.38266 3.40341 3.42985 3.46079 3.54268 3.56521 3.59461 3.64131 3.66286 3.70284 3.73225 3.78143 3.80543 3.80801 3.81259 3.83450 3.84653 3.84990 3.85096 3.85834 3.89345 3.96845 4.04135 4.05027 4.05335 4.08238 4.10167 4.13472 4.16923 4.17939 4.19036 4.23483 4.29560 4.30680 4.32218 4.32951 4.39488 4.43779 4.48474 4.86119 5.20900 5.25978 5.45618 5.53243 5.67423 5.77083 23.59173 23.77959 23.82400 23.84591 23.88300 23.91547 23.93599 23.94861 23.96997 23.97778 23.98125 23.99497 24.00796 24.01498 24.03715 24.08846 24.10275 24.19524 49.99870 50.02945 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 O O 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 0.014253 0.054750 -0.168580 -0.013137 -0.330437 -0.546220 -0.273524 -0.607555 0.566643 -0.032138 -0.609260 -0.560697 -0.788494 0.424563 0.847693 -0.150876 -0.363136 -0.727759 -0.362652 -0.094907 0.124517 0.135487 0.163124 0.148076 0.152728 0.147228 0.141841 0.138937 0.176277 0.147434 0.145694 0.129305 0.139142 0.171277 0.139841 0.144243 0.143750 0.143072 0.132041 0.112294 0.115005 0.194217 0.140685 0.149437 0.122909 0.122909 -0.00000 -1.0098 -0.2725 -2.0097 2.2656 -119.6210 -119.4571 -125.5559 0.3266 3.1401 3.6722 1.9237 2.0876 -4.0113 0.3266 3.1401 3.6722 1.5368 -10.4194 0.2489 -4.3959 -8.0220 12.8087 -6.9459 -4.9527 4.0997 13.0879 -6632.0294 -1870.3747 -723.7603 -55.3800 67.0368 -1.8424 19.8119 -0.6887 2.8742 -1433.2724 -1311.1208 -421.8648 69.7589 -12.1995 10.6422 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum cinmethylin CONF104gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.298001 RMSD=3.614e-09 PG=C01 [X(C18H26O2)] 0 2.0921614737 -0.0843526452 -1.1115149845 0 -0.2615907586 -0.8657563199 0.5057435941 0 2.5159660957 0.9704484041 -0.2205379949 0 2.0423314091 -1.1634592047 -0.1552991958 0 1.0714958475 -0.599826111 0.9139930932 0 1.4284821659 0.9130654197 0.8842167775 0 3.8241917083 0.379665732 0.3652591405 0 3.4739167173 -1.1302086295 0.4409586151 0 2.6668812113 2.2821373552 -0.989480526 0 1.6287125597 -2.456591525 -0.8150673555 0 1.3945008064 2.6686755972 -1.7553901776 0 3.1254583361 3.4184176884 -0.0642556171 0 -1.255464866 -0.4938029005 1.4558709426 0 -2.6163118879 -0.714668937 0.8488550028 0 -3.0464323768 0.0615031121 -0.2460952247 0 -3.4530828955 -1.7037248553 1.3672364779 0 -4.3125970718 -0.187675196 -0.7813420016 0 -2.1669191713 1.1374514151 -0.8352205205 0 -4.7165547314 -1.9374160885 0.8263594042 0 -5.1456300597 -1.1747642419 -0.2549881708 0 1.2476603129 -1.0593280844 1.8964650853 0 0.5496714345 1.482657655 0.5844349712 0 1.7796550286 1.2973386053 1.8431496819 0 4.083122313 0.8128279769 1.3330400325 0 4.6538392429 0.5624289381 -0.3211393869 0 4.1407304929 -1.7262945996 -0.18429167 0 3.5129420862 -1.5366356549 1.4543893761 0 3.4566792988 2.1010562413 -1.7292641371 0 0.6302800117 -2.3652796054 -1.2407851218 0 2.3394010334 -2.7119605533 -1.6043754364 0 1.6171639046 -3.2660840918 -0.0800429754 0 0.5822392092 2.9413751692 -1.0750511524 0 1.5885167538 3.534482251 -2.3949563725 0 1.0503846783 1.8441910943 -2.3811615186 0 4.0631420587 3.1793248292 0.4441501552 0 2.3707687975 3.6298019983 0.700115296 0 3.2810136817 4.336893544 -0.6364080752 0 -1.1331703897 0.5617502408 1.7402407432 0 -1.1408339508 -1.0924740511 2.3708608247 0 -3.1083209895 -2.3022928439 2.2045192985 0 -4.652828655 0.4030495822 -1.6258750743 0 -1.2219106529 0.7205914608 -1.1882381775 0 -2.6637972764 1.6399452959 -1.6670245218 0 -1.9212356888 1.8996558614 -0.0873017235 0 -5.3532419947 -2.709876303 1.2424995025 0 -6.1238942929 -1.3450967245 -0.6908845028 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0922,-.0844,-1.1115;-.2616,-.8658,.5057;2.516,.9704,-.2205;2.0423,-1.1635,-.1553;1.0715,-.5998,.914;1.4285,.9131,.8842;3.8242,.3797,.3653;3.4739,-1.1302,.441;2.6669,2.2821,-.9895;1.6287,-2.4566,-.8151;1.3945,2.6687,-1.7554;3.1255,3.4184,-.0643;-1.2555,-.4938,1.4559;-2.6163,-.7147,.8489;-3.0464,.0615,-.2461;-3.4531,-1.7037,1.3672;-4.3126,-.1877,-.7813;-2.1669,1.1375,-.8352;-4.7166,-1.9374,.8264;-5.1456,-1.1748,-.255;1.2477,-1.0593,1.8965;.5497,1.4827,.5844;1.7797,1.2973,1.8432;4.0831,.8128,1.333;4.6538,.5624,-.3211;4.1407,-1.7263,-.1843;3.5129,-1.5366,1.4544;3.4567,2.1011,-1.7293;.6303,-2.3653,-1.2408;2.3394,-2.712,-1.6044;1.6172,-3.2661,-.08;.5822,2.9414,-1.0751;1.5885,3.5345,-2.395;1.0504,1.8442,-2.3812;4.0631,3.1793,.4441;2.3708,3.6298,.7001;3.281,4.3369,-.6364;-1.1332,.5617,1.7402;-1.1408,-1.0925,2.3709;-3.1083,-2.3023,2.2045;-4.6528,.4031,-1.6259;-1.2219,.7206,-1.1882;-2.6638,1.6399,-1.667;-1.9212,1.8997,-.0873;-5.3532,-2.7099,1.2425;-6.1239,-1.3451,-.6909; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point cinmethylin CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 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 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 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 1134 A 1014 A 1014 1446 1134 75 75 1653.4954590049 46 46 46 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 -0.0513889300 0.000000 2.960788 0.000000 1.444318 3.407925 0.000000 1.442672 2.415297 2.186812 0.000000 2.325974 1.419333 2.416489 1.550352 0.000000 2.327715 2.482699 1.551257 2.401949 1.554724 0.000000 2.322951 4.273690 1.550367 2.413968 2.972852 2.508636 0.000000 2.326636 3.745417 2.401668 1.551150 2.505333 2.924936 1.551819 0.000000 2.438333 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6.717923 5.854972 6.534747 7.080933 2.985446 4.912394 4.954786 4.971446 4.892549 2.958075 2.989891 5.908464 1.769947 1.775463 0.000000 3.381749 4.207756 2.890336 4.452806 4.090938 2.944299 4.375741 5.218992 2.188070 5.504611 1.094073 2.777992 4.645769 5.224826 4.706176 6.620087 5.816927 3.296897 7.449509 7.100957 5.027755 2.209708 3.557043 4.752452 4.775531 5.936620 5.919432 3.065377 5.309460 5.943737 6.371315 0.000000 3.872576 5.585612 3.487481 5.224238 5.320617 4.201240 4.750779 5.775508 2.169470 6.196017 1.093759 2.794249 6.256531 6.801337 6.177535 8.186002 7.161100 4.720364 8.948322 8.491478 6.295679 3.763769 4.796133 5.246753 4.746580 6.251128 6.651099 2.447016 6.087489 6.340891 7.183825 1.762532 0.000000 2.533097 4.171249 2.753116 3.870967 4.102647 3.416526 4.169133 4.762869 2.177529 4.613442 1.090771 3.485997 5.050344 5.515926 4.951807 6.849775 5.953946 3.638744 7.605678 7.212857 5.173725 3.029221 4.321538 4.904743 4.344133 5.208152 5.675000 2.506233 4.381391 4.798279 5.633054 1.768869 1.773939 0.000000 4.117821 5.921975 2.777535 4.827296 4.842797 3.503002 2.810945 4.349629 2.193123 6.267027 3.495767 1.093111 6.542402 7.742227 7.793799 9.010544 9.109969 6.679798 10.169080 10.210209 5.291723 3.904207 3.273131 2.528009 2.789755 4.946318 4.854234 2.500838 6.735443 6.471088 6.913818 3.805427 3.782913 4.340700 0.000000 4.141808 5.213170 2.817951 4.880057 4.429854 2.881398 3.576025 4.893036 2.181425 6.315902 2.811827 1.094761 5.543000 6.615703 6.555466 7.925201 7.838063 5.399970 9.013324 8.971752 4.967954 2.817802 2.663893 3.356798 3.957796 5.709878 5.344677 3.068900 6.537385 6.747564 6.980674 2.612276 3.193818 3.798169 1.769908 0.000000 4.602881 6.397040 3.477240 5.658593 5.626448 4.179327 4.118013 5.575584 2.173440 6.993816 2.755722 1.093231 6.949309 7.905867 7.646429 9.265620 8.840569 6.321070 10.269749 10.076318 6.298347 4.134894 4.200140 4.115962 4.028725 6.140503 6.238876 2.494827 7.232620 7.177043 7.802769 3.069733 2.569222 3.772723 1.766153 1.764885 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0.000000 8.322859 6.002357 8.957129 8.185786 7.409771 8.038571 10.151584 9.666707 9.514395 7.832864 8.588935 10.422776 5.388401 3.882186 3.412790 3.390827 2.151419 4.673492 2.152551 1.084444 7.817663 7.359288 8.710332 10.627140 10.951480 10.284185 9.874589 10.234334 6.852885 8.621494 7.999206 7.968290 9.284150 8.031119 11.204214 9.942022 10.988188 5.869733 5.853972 4.288738 2.468655 5.342647 4.672857 5.343694 2.488876 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0062,-.3537,1.1322;.5895,-.8795,-.1914;-2.6434,.1887,-.0451;-1.5777,-1.6157,.5799;-.7287,-1.1621,-.6354;-1.5032,.1056,-1.0936;-3.68,-.9152,-.3776;-2.9092,-2.1969,.0364;-3.2205,1.5709,.2565;-.8646,-2.4494,1.6168;-2.1737,2.5375,.8266;-3.9115,2.1656,-.979;1.506,-.554,-1.2321;2.8226,-.1593,-.6156;2.9283,1.0152,.1563;3.9437,-.9692,-.8005;4.1679,1.3336,.7163;1.736,1.9133,.3806;5.176,-.6358,-.2402;5.2856,.5218,.5233;-.6906,-1.9406,-1.4099;-.8489,.973,-1.0152;-1.8747,.0435,-2.1177;-3.9766,-.909,-1.4279;-4.5775,-.7764,.2292;-3.4244,-2.7314,.8362;-2.7528,-2.897,-.7876;-3.9803,1.4106,1.0316;.0307,-1.9378,1.9678;-1.5314,-2.6377,2.4613;-.5664,-3.4093,1.1863;-1.4232,2.8059,.0772;-2.655,3.4641,1.1524;-1.658,2.0949,1.6798;-4.7002,1.5123,-1.3612;-3.192,2.3351,-1.7865;-4.3658,3.1295,-.7349;1.1101,.2708,-1.8429;1.6373,-1.4183,-1.8987;3.8492,-1.8764,-1.3888;4.2598,2.2348,1.3141;.9249,1.3717,.8706;2.0037,2.777,.9918;1.3415,2.2899,-.5698;6.0364,-1.2768,-.3949;6.2354,.795,.9698; 0.6556184 0.1929590 0.1676491 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= 1014 RedAO= T EigKep= 1.16D-06 NBF= 1014 NBsUse= 1011 1.00D-06 EigRej= 8.03D-07 NBFU= 1011 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= 1131 1131 1131 1131 1131 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.304496800535 -852.353378447177 -0.048881646642 -852.353369796720 0.000008650457 -852.353589285235 -0.000219488516 -852.353604832753 -0.000015547517 -852.353606142048 -0.000001309295 -852.353606348342 -0.000000206294 -852.353606367242 -0.000000018900 -852.353606367844 -0.000000000602 -852.353606368108 -0.000000000264 -852.353606367992 0.000000000116 -852.353606368 11 8.482115525417e+02 -5.288997845767e+03 1.934988616783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412985838 LenY= 1411698748 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. PT30878.900S Sat Sep 7 04:08:59 2024 -19.12635 -19.11656 -10.22332 -10.22288 -10.22282 -10.22145 -10.18218 -10.17802 -10.17558 -10.17278 -10.17204 -10.17033 -10.16927 -10.16865 -10.16773 -10.16750 -10.16121 -10.15961 -10.15323 -10.15207 -1.05254 -1.03064 -0.86094 -0.81492 -0.80119 -0.77630 -0.76565 -0.75457 -0.74258 -0.69414 -0.68549 -0.67660 -0.66742 -0.61101 -0.60354 -0.59978 -0.57482 -0.55882 -0.54532 -0.51045 -0.50353 -0.49373 -0.48604 -0.47846 -0.45958 -0.44843 -0.44817 -0.43761 -0.43127 -0.41957 -0.41513 -0.41327 -0.41045 -0.40720 -0.40096 -0.39349 -0.38434 -0.38156 -0.37450 -0.36861 -0.36073 -0.35609 -0.35266 -0.34484 -0.34139 -0.33670 -0.33462 -0.32933 -0.31906 -0.31126 -0.30380 -0.27015 -0.25843 -0.25285 -0.24407 -0.01751 -0.01176 -0.00583 0.00412 0.00681 0.01287 0.01625 0.02036 0.02734 0.03247 0.03643 0.03689 0.03988 0.05040 0.05198 0.05448 0.05747 0.06077 0.06434 0.06618 0.07225 0.07724 0.07931 0.08531 0.08654 0.08893 0.09095 0.09611 0.09715 0.10275 0.10526 0.10800 0.11197 0.11691 0.12055 0.12333 0.12617 0.12722 0.13216 0.13420 0.13942 0.14122 0.14252 0.14837 0.15027 0.15449 0.15727 0.15862 0.16139 0.16304 0.16588 0.16848 0.16944 0.17334 0.17769 0.18000 0.18112 0.18615 0.18685 0.19052 0.19380 0.19487 0.19945 0.20370 0.20452 0.20565 0.20593 0.20670 0.20929 0.21228 0.21480 0.21827 0.21944 0.22347 0.22745 0.22854 0.22906 0.22999 0.23628 0.23767 0.24071 0.24224 0.24825 0.25191 0.25338 0.25549 0.25748 0.26121 0.26630 0.26873 0.27203 0.27275 0.27447 0.28182 0.28386 0.28870 0.29069 0.29443 0.29575 0.29801 0.29986 0.30379 0.31097 0.31570 0.31617 0.31794 0.32191 0.33079 0.33101 0.33536 0.33828 0.34159 0.34393 0.34590 0.34808 0.35188 0.35634 0.35867 0.36383 0.36564 0.37298 0.37586 0.38093 0.38328 0.38783 0.38918 0.39222 0.39604 0.40921 0.41206 0.41575 0.41850 0.42195 0.42340 0.43218 0.43545 0.43993 0.44856 0.44964 0.45207 0.45692 0.46222 0.46375 0.46787 0.47229 0.47923 0.47942 0.48108 0.48550 0.49024 0.49466 0.50311 0.50659 0.51007 0.51404 0.51517 0.52249 0.52750 0.52847 0.53236 0.54183 0.54366 0.54719 0.54897 0.55224 0.55886 0.56098 0.56358 0.56612 0.56984 0.57173 0.57821 0.58067 0.58420 0.58733 0.59112 0.59467 0.59857 0.60103 0.60352 0.60689 0.61008 0.61057 0.61549 0.61842 0.62069 0.62194 0.63021 0.63421 0.63495 0.63847 0.64304 0.64963 0.65356 0.65466 0.65803 0.66098 0.66300 0.66952 0.67212 0.68520 0.68564 0.69062 0.69173 0.69295 0.69926 0.70407 0.71137 0.71393 0.72000 0.73066 0.73344 0.73636 0.73904 0.74525 0.74975 0.75133 0.75570 0.76245 0.76957 0.77311 0.77891 0.78087 0.78663 0.79248 0.79712 0.79964 0.80961 0.81711 0.81969 0.82450 0.82919 0.83304 0.83851 0.84099 0.84272 0.84927 0.85582 0.85770 0.86614 0.87184 0.88007 0.88755 0.88975 0.89480 0.89807 0.90617 0.91297 0.91563 0.91965 0.93485 0.93801 0.94274 0.94894 0.95388 0.96281 0.96689 0.97166 0.97979 0.99029 0.99615 0.99976 1.00688 1.01053 1.01510 1.02456 1.02530 1.03143 1.04410 1.04609 1.05087 1.06464 1.06751 1.07707 1.07778 1.08207 1.09108 1.09407 1.09887 1.10015 1.10779 1.11300 1.11738 1.12051 1.12745 1.13091 1.13383 1.13840 1.14592 1.14968 1.15382 1.15880 1.16038 1.16445 1.17543 1.17937 1.18080 1.18975 1.19202 1.19281 1.19760 1.20328 1.20936 1.21386 1.21961 1.22221 1.22299 1.22710 1.22988 1.23328 1.24262 1.25384 1.25567 1.26028 1.26632 1.26883 1.27354 1.28149 1.28347 1.28711 1.28885 1.29565 1.30672 1.30742 1.31412 1.31565 1.32028 1.32704 1.33284 1.34022 1.34238 1.34690 1.35728 1.36357 1.36453 1.37535 1.37751 1.38080 1.38443 1.39233 1.39473 1.39866 1.40738 1.40926 1.41466 1.41938 1.42366 1.42837 1.43278 1.43468 1.44032 1.44652 1.44970 1.45285 1.45535 1.46548 1.47127 1.47352 1.47770 1.48444 1.48493 1.49606 1.49675 1.49934 1.50741 1.51495 1.51793 1.52580 1.52740 1.53217 1.53722 1.53995 1.54808 1.54919 1.55952 1.56451 1.56981 1.57315 1.57971 1.58479 1.59137 1.59698 1.60154 1.60197 1.61355 1.62284 1.62932 1.63073 1.64156 1.64214 1.65399 1.65926 1.66822 1.67218 1.67525 1.68121 1.69794 1.70249 1.71830 1.72318 1.73094 1.73639 1.75358 1.75727 1.75961 1.76183 1.76648 1.77457 1.77928 1.78548 1.79514 1.80509 1.81194 1.82815 1.83194 1.84380 1.85999 1.86366 1.87304 1.87891 1.88650 1.89170 1.90394 1.91590 1.92781 1.93257 1.94765 1.95503 1.97178 1.97420 1.98043 1.98868 1.99499 1.99972 2.01757 2.02074 2.02638 2.02740 2.03887 2.05224 2.05550 2.05851 2.06616 2.07760 2.08457 2.08841 2.09476 2.10267 2.11221 2.11363 2.12427 2.12943 2.13211 2.15486 2.16126 2.17307 2.17880 2.18613 2.18816 2.19568 2.20682 2.21058 2.23644 2.24337 2.25416 2.27033 2.27401 2.28336 2.29965 2.31519 2.32392 2.33333 2.34401 2.36520 2.37492 2.37984 2.39921 2.40562 2.41631 2.42118 2.42583 2.43800 2.45308 2.46423 2.46803 2.48065 2.49411 2.50112 2.51195 2.52327 2.52568 2.53388 2.54899 2.55499 2.58512 2.60207 2.63202 2.63789 2.65587 2.66565 2.70497 2.72761 2.73646 2.75185 2.76751 2.77287 2.78342 2.79212 2.79788 2.80322 2.81574 2.82415 2.82905 2.84039 2.85445 2.86182 2.86579 2.87380 2.87942 2.88340 2.88998 2.89773 2.89887 2.90447 2.91200 2.91858 2.92440 2.93286 2.93993 2.94704 2.95417 2.96890 2.97725 2.98286 2.98359 2.99499 3.00036 3.00747 3.01537 3.02222 3.02635 3.03543 3.04032 3.05389 3.05813 3.05947 3.07860 3.09308 3.09670 3.10659 3.10809 3.11534 3.12305 3.13733 3.14303 3.15429 3.15993 3.16220 3.17384 3.17927 3.18274 3.19209 3.20732 3.21696 3.22043 3.22890 3.23446 3.23994 3.24568 3.25230 3.26406 3.26734 3.27642 3.28046 3.28374 3.29690 3.29747 3.30031 3.30665 3.31128 3.31788 3.32210 3.33205 3.33703 3.34444 3.35166 3.35939 3.36451 3.36995 3.37777 3.38229 3.38660 3.39947 3.40495 3.41203 3.41911 3.42447 3.43531 3.44882 3.45845 3.45897 3.46865 3.47446 3.47774 3.48598 3.49727 3.50316 3.51229 3.51980 3.52560 3.53312 3.54400 3.54628 3.55871 3.56646 3.57466 3.58497 3.59419 3.60719 3.61521 3.62120 3.63515 3.64088 3.64705 3.66522 3.68502 3.70665 3.70767 3.71476 3.71550 3.72578 3.74285 3.74887 3.77301 3.77834 3.78333 3.78943 3.80517 3.81065 3.81307 3.82832 3.84083 3.84389 3.85205 3.86981 3.88451 3.90735 3.91462 3.92395 3.93502 3.93836 3.95763 3.96424 3.97007 3.97996 3.98589 4.00153 4.03193 4.05028 4.05514 4.06151 4.06791 4.07080 4.08201 4.11061 4.11422 4.12199 4.12625 4.13904 4.14517 4.16745 4.18468 4.19118 4.19833 4.20490 4.22897 4.23846 4.26942 4.29506 4.29992 4.30961 4.31448 4.31755 4.32024 4.32289 4.33080 4.34449 4.35541 4.36123 4.36201 4.37238 4.37433 4.37952 4.38580 4.39076 4.39758 4.40258 4.41295 4.42115 4.42546 4.44082 4.44387 4.44628 4.45742 4.45964 4.46928 4.47817 4.48143 4.48217 4.49990 4.50569 4.50929 4.52001 4.53289 4.54293 4.54917 4.55387 4.55695 4.56935 4.57788 4.58577 4.59292 4.60125 4.61137 4.61582 4.62851 4.64564 4.65238 4.67036 4.67408 4.67560 4.68532 4.69460 4.69955 4.71667 4.71995 4.73209 4.74268 4.74813 4.76599 4.77426 4.78217 4.79822 4.80499 4.81599 4.83710 4.84390 4.84820 4.85497 4.87278 4.88832 4.89795 4.90959 4.91438 4.93506 4.96098 4.98904 5.00817 5.02047 5.03150 5.08646 5.11917 5.19594 5.22254 5.29723 5.30957 5.32858 5.34381 5.36638 5.39978 5.45849 5.46675 5.48900 5.51019 5.53600 5.56842 5.59381 5.61912 5.66568 5.67248 5.69695 5.74557 5.75695 5.76887 5.77788 5.78548 5.80235 5.80586 5.81154 5.81723 5.83032 5.83761 5.84222 5.85309 5.85968 5.86298 5.88195 5.89144 5.91087 5.92563 5.95042 5.95180 5.95441 5.98654 6.00234 6.01949 6.06069 6.11254 6.19020 6.21603 6.27828 6.51574 6.55818 6.61441 6.62545 6.75491 7.09632 7.12521 7.14536 7.17814 7.18657 7.19224 7.21211 7.25633 7.26873 7.27867 7.30496 7.31339 7.31602 7.31977 7.32757 7.33664 7.34203 7.34510 7.35280 7.38951 7.40588 7.43881 7.45793 7.46245 7.46685 7.48492 7.48953 7.51677 7.52700 7.53758 7.55367 7.56559 7.57676 7.59650 7.60607 7.62568 7.63658 7.66447 7.69016 7.69471 7.71006 7.74247 7.75823 7.77190 7.78272 7.82045 7.83029 7.87930 7.88492 7.90177 7.91244 7.94220 7.94602 7.96151 7.96847 7.98556 7.99604 7.99898 8.03176 8.04831 8.09516 8.10930 8.12388 8.15724 8.17121 8.18094 8.21102 8.23715 8.24789 8.28844 8.31090 8.34055 8.37054 8.40744 8.42224 8.43803 8.44997 8.50507 8.51973 8.54607 8.58810 8.60354 8.68749 8.70692 8.77612 8.85216 8.90713 9.05631 9.17162 9.40557 14.53835 14.54283 14.58371 14.62097 14.66160 14.68428 14.96007 15.01668 15.18732 15.25707 23.98686 24.24512 24.36292 24.40955 24.42783 24.43630 24.44734 24.46759 24.47520 24.53789 24.53967 24.56657 24.74093 24.97148 24.99003 25.36575 25.41139 25.78832 50.33146 50.38661 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 O O 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 -0.812368 -0.450115 0.316350 0.320780 0.320092 -0.581353 -0.117724 -0.143144 0.062290 -0.430665 -0.599922 -0.413679 -0.213694 0.569808 0.608301 -0.364180 -0.510859 -0.722868 -0.314943 -0.300903 0.120267 0.147981 0.154111 0.156350 0.129850 0.126389 0.142621 0.104826 0.166335 0.142943 0.146664 0.156630 0.137810 0.174842 0.148851 0.153687 0.138062 0.166200 0.113735 0.123810 0.120618 0.242015 0.127845 0.175047 0.131226 0.130080 -0.00000 -1.0014 -0.2599 -1.8974 2.1611 -119.8613 -119.5574 -125.3261 0.3408 2.9510 3.4578 1.7203 2.0242 -3.7445 0.3408 2.9510 3.4578 -0.8411 -10.5730 0.5240 -4.3762 -7.7521 12.4576 -7.0109 -4.7234 3.8732 12.3038 -6649.8327 -1871.1897 -723.4171 -52.7497 61.9740 -1.1886 18.7185 -1.7948 2.6865 -1434.9707 -1308.9828 -422.7146 66.6147 -12.2009 10.4880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-07T00:00:00.000 0 Single Point cinmethylin CONF104 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.3536064 RMSD=3.365e-09 Dipole=0.3904933,0.2638972,0.7076733 Quadrupole=1.3165692,-0.2055444,-1.1110248,0.7396964,2.8569818,-2.6641747 PG=C01 [X(C18H26O2)] 0 2.0921614737 -0.0843526452 -1.1115149845 0 -0.2615907586 -0.8657563199 0.5057435941 0 2.5159660957 0.9704484041 -0.2205379949 0 2.0423314091 -1.1634592047 -0.1552991958 0 1.0714958475 -0.599826111 0.9139930932 0 1.4284821659 0.9130654197 0.8842167775 0 3.8241917083 0.379665732 0.3652591405 0 3.4739167173 -1.1302086295 0.4409586151 0 2.6668812113 2.2821373552 -0.989480526 0 1.6287125597 -2.456591525 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