********************************************** Gaussian 98: x86-Win32-G98RevA.11 25-Sep-2001 15-Feb-2002 ********************************************** %chk=aglycone6 Default route: MaxDisk=2000MB -------------------------------- # b3lyp/6-31G(d,p) OPT SCF=tight -------------------------------- Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.646249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(C-2,C-3) 1.4721 -DE/DX = 0. ! ! R2 R(C-2,C-1) 1.3935 -DE/DX = 0. ! ! R3 R(C-2,C-1') 1.4656 -DE/DX = 0. ! ! R4 R(C-3,O-3) 1.2249 -DE/DX = 0. ! ! R5 R(C-3,C-4) 1.5464 -DE/DX = 0. ! ! R6 R(C-1,C-12a) 1.5195 -DE/DX = 0. ! ! R7 R(C-1,O-1) 1.3024 -DE/DX = 0. ! ! R8 R(C-1',C-2') 1.5014 -DE/DX = 0. ! ! R9 R(C-1',O-1') 1.2564 -DE/DX = 0. ! ! R10 R(C-12a,C-12) 1.5538 -DE/DX = 0. ! ! R11 R(C-12a,C-4a) 1.5324 -DE/DX = 0. ! ! R12 R(C-12a,O-12a) 1.4225 -DE/DX = 0. ! ! R13 R(O-1,HO-1) 1.0559 -DE/DX = 0.0001 ! ! R14 R(C-2',H-2'3) 1.0932 -DE/DX = 0. ! ! R15 R(C-2',H-2'2) 1.093 -DE/DX = 0. ! ! R16 R(C-2',H-2'1) 1.0907 -DE/DX = 0. ! ! R17 R(O-1',HO-1) 1.4199 -DE/DX = 0. ! ! R18 R(C-4,C-4a) 1.5402 -DE/DX = 0. ! ! R19 R(C-4,H-4) 1.1053 -DE/DX = 0. ! ! R20 R(C-4,O-4) 1.4081 -DE/DX = 0. ! ! R21 R(C-12,C-11a) 1.4442 -DE/DX = 0. ! ! R22 R(C-12,O-12) 1.2506 -DE/DX = 0. ! ! R23 R(C-4a,H-4a) 1.096 -DE/DX = 0. ! ! R24 R(C-4a,C-5) 1.5355 -DE/DX = 0. ! ! R25 R(O-12a,HO-12a) 0.9708 -DE/DX = 0. ! ! R26 R(O-4,MeO-C) 1.4241 -DE/DX = 0. ! ! R27 R(C-11a,C-11) 1.4128 -DE/DX = 0. ! ! R28 R(C-11a,C-5a) 1.4385 -DE/DX = 0. ! ! R29 R(O-12,HO-11) 1.5452 -DE/DX = 0. ! ! R30 R(MeO-C,MeO-H3) 1.1005 -DE/DX = 0. ! ! R31 R(MeO-C,MeO-H2) 1.0928 -DE/DX = 0. ! ! R32 R(MeO-C,MeO-H1) 1.0924 -DE/DX = 0. ! ! R33 R(C-5,C-5a) 1.5106 -DE/DX = 0. ! ! R34 R(C-5,H-5b) 1.0964 -DE/DX = 0. ! ! R35 R(C-5,H-5a) 1.0919 -DE/DX = 0. ! ! R36 R(C-11,C-10a) 1.4238 -DE/DX = 0. ! ! R37 R(C-11,O-11) 1.3436 -DE/DX = 0. ! ! R38 R(C-5a,C-6) 1.3673 -DE/DX = 0. ! ! R39 R(C-10a,C-10) 1.4347 -DE/DX = 0. ! ! R40 R(C-10a,C-6a) 1.4365 -DE/DX = 0. ! ! R41 R(C-6,C-6a) 1.4295 -DE/DX = 0. ! ! R42 R(C-6,H-6) 1.0865 -DE/DX = 0. ! ! R43 R(O-11,HO-11) 1.0145 -DE/DX = 0. ! ! R44 R(O-11,HO-10) 1.7681 -DE/DX = 0. ! ! R45 R(C-10,C-9) 1.3894 -DE/DX = 0. ! ! R46 R(C-10,O-10) 1.3488 -DE/DX = 0. ! ! R47 R(C-6a,C-7) 1.4095 -DE/DX = 0. ! ! R48 R(C-9,C-8) 1.4011 -DE/DX = 0. ! ! R49 R(C-9,H-9) 1.0842 -DE/DX = 0. ! ! R50 R(C-7,C-8) 1.3845 -DE/DX = 0. ! ! R51 R(C-7,H-7) 1.0853 -DE/DX = 0. ! ! R52 R(O-10,HO-10) 0.9749 -DE/DX = 0. ! ! R53 R(C-8,H-8) 1.0863 -DE/DX = 0. ! ! A1 A(C-3,C-2,C-1) 120.0916 -DE/DX = 0. ! ! A2 A(C-3,C-2,C-1') 122.9802 -DE/DX = 0. ! ! A3 A(C-1,C-2,C-1') 116.8633 -DE/DX = 0. ! ! A4 A(C-2,C-3,O-3) 123.0188 -DE/DX = 0. ! ! A5 A(C-2,C-3,C-4) 117.6106 -DE/DX = 0. ! ! A6 A(O-3,C-3,C-4) 119.3662 -DE/DX = 0. ! ! A7 A(C-2,C-1,C-12a) 123.5127 -DE/DX = 0. ! ! A8 A(C-2,C-1,O-1) 122.5639 -DE/DX = 0. ! ! A9 A(C-12a,C-1,O-1) 113.9233 -DE/DX = 0. ! ! A10 A(C-2,C-1',C-2') 122.6025 -DE/DX = 0. ! ! A11 A(C-2,C-1',O-1') 119.3079 -DE/DX = 0. ! ! A12 A(C-2',C-1',O-1') 118.0891 -DE/DX = 0. ! ! A13 A(C-1,C-12a,C-12) 109.6235 -DE/DX = 0. ! ! A14 A(C-1,C-12a,C-4a) 111.1022 -DE/DX = 0. ! ! A15 A(C-1,C-12a,O-12a) 109.99 -DE/DX = 0. ! ! A16 A(C-12,C-12a,C-4a) 111.729 -DE/DX = 0. ! ! A17 A(C-12,C-12a,O-12a) 106.2088 -DE/DX = 0. ! ! A18 A(C-4a,C-12a,O-12a) 108.0529 -DE/DX = 0. ! ! A19 A(C-1,O-1,HO-1) 104.2194 -DE/DX = 0. ! ! A20 A(C-1',C-2',H-2'3) 110.3356 -DE/DX = 0. ! ! A21 A(C-1',C-2',H-2'2) 110.8427 -DE/DX = 0. ! ! A22 A(C-1',C-2',H-2'1) 108.4591 -DE/DX = 0. ! ! A23 A(H-2'3,C-2',H-2'2) 105.452 -DE/DX = 0. ! ! A24 A(H-2'3,C-2',H-2'1) 110.7697 -DE/DX = 0. ! ! A25 A(H-2'2,C-2',H-2'1) 110.9819 -DE/DX = 0. ! ! A26 A(C-3,C-4,C-4a) 112.5287 -DE/DX = 0. ! ! A27 A(C-3,C-4,H-4) 106.2754 -DE/DX = 0. ! ! A28 A(C-3,C-4,O-4) 111.4818 -DE/DX = 0. ! ! A29 A(C-4a,C-4,H-4) 109.0735 -DE/DX = 0. ! ! A30 A(C-4a,C-4,O-4) 107.3634 -DE/DX = 0. ! ! A31 A(H-4,C-4,O-4) 110.1109 -DE/DX = 0. ! ! A32 A(C-12a,C-12,C-11a) 118.6675 -DE/DX = 0. ! ! A33 A(C-12a,C-12,O-12) 118.3689 -DE/DX = 0. ! ! A34 A(C-11a,C-12,O-12) 122.8642 -DE/DX = 0. ! ! A35 A(C-12a,C-4a,C-4) 110.3123 -DE/DX = 0. ! ! A36 A(C-12a,C-4a,H-4a) 107.2619 -DE/DX = 0. ! ! A37 A(C-12a,C-4a,C-5) 109.9013 -DE/DX = 0. ! ! A38 A(C-4,C-4a,H-4a) 107.6652 -DE/DX = 0. ! ! A39 A(C-4,C-4a,C-5) 112.7703 -DE/DX = 0. ! ! A40 A(H-4a,C-4a,C-5) 108.7412 -DE/DX = 0. ! ! A41 A(C-12a,O-12a,HO-12a) 106.6174 -DE/DX = 0. ! ! A42 A(C-4,O-4,MeO-C) 115.438 -DE/DX = 0. ! ! A43 A(C-12,C-11a,C-11) 118.4115 -DE/DX = 0. ! ! A44 A(C-12,C-11a,C-5a) 121.8666 -DE/DX = 0. ! ! A45 A(C-11,C-11a,C-5a) 119.6889 -DE/DX = 0. ! ! A46 A(O-4,MeO-C,MeO-H3) 110.9231 -DE/DX = 0. ! ! A47 A(O-4,MeO-C,MeO-H2) 111.563 -DE/DX = 0. ! ! A48 A(O-4,MeO-C,MeO-H1) 106.2835 -DE/DX = 0. ! ! A49 A(MeO-H3,MeO-C,MeO-H2) 109.6275 -DE/DX = 0. ! ! A50 A(MeO-H3,MeO-C,MeO-H1) 108.7774 -DE/DX = 0. ! ! A51 A(MeO-H2,MeO-C,MeO-H1) 109.5743 -DE/DX = 0. ! ! A52 A(C-4a,C-5,C-5a) 113.008 -DE/DX = 0. ! ! A53 A(C-4a,C-5,H-5b) 107.7215 -DE/DX = 0. ! ! A54 A(C-4a,C-5,H-5a) 109.0627 -DE/DX = 0. ! ! A55 A(C-5a,C-5,H-5b) 108.9846 -DE/DX = 0. ! ! A56 A(C-5a,C-5,H-5a) 110.272 -DE/DX = 0. ! ! A57 A(H-5b,C-5,H-5a) 107.6206 -DE/DX = 0. ! ! A58 A(C-11a,C-11,C-10a) 121.466 -DE/DX = 0. ! ! A59 A(C-11a,C-11,O-11) 119.9881 -DE/DX = 0. ! ! A60 A(C-10a,C-11,O-11) 118.5452 -DE/DX = 0. ! ! A61 A(C-11a,C-5a,C-5) 118.9995 -DE/DX = 0. ! ! A62 A(C-11a,C-5a,C-6) 119.2056 -DE/DX = 0. ! ! A63 A(C-5,C-5a,C-6) 121.7728 -DE/DX = 0. ! ! A64 A(C-11,C-10a,C-10) 123.0171 -DE/DX = 0. ! ! A65 A(C-11,C-10a,C-6a) 117.8481 -DE/DX = 0. ! ! A66 A(C-10,C-10a,C-6a) 119.1343 -DE/DX = 0. ! ! A67 A(C-5a,C-6,C-6a) 122.2777 -DE/DX = 0. ! ! A68 A(C-5a,C-6,H-6) 119.7101 -DE/DX = 0. ! ! A69 A(C-6a,C-6,H-6) 118.01 -DE/DX = 0. ! ! A70 A(C-11,O-11,HO-11) 106.4906 -DE/DX = 0. ! ! A71 A(C-10a,C-10,C-9) 119.6939 -DE/DX = 0. ! ! A72 A(C-10a,C-10,O-10) 122.9405 -DE/DX = 0. ! ! A73 A(C-9,C-10,O-10) 117.3656 -DE/DX = 0. ! ! A74 A(C-10a,C-6a,C-6) 119.5044 -DE/DX = 0. ! ! A75 A(C-10a,C-6a,C-7) 119.2573 -DE/DX = 0. ! ! A76 A(C-6,C-6a,C-7) 121.2383 -DE/DX = 0. ! ! A77 A(C-10,C-9,C-8) 120.3511 -DE/DX = 0. ! ! A78 A(C-10,C-9,H-9) 118.1973 -DE/DX = 0. ! ! A79 A(C-8,C-9,H-9) 121.4515 -DE/DX = 0. ! ! A80 A(C-6a,C-7,C-8) 120.1898 -DE/DX = 0. ! ! A81 A(C-6a,C-7,H-7) 119.0947 -DE/DX = 0. ! ! A82 A(C-8,C-7,H-7) 120.7153 -DE/DX = 0. ! ! A83 A(C-10,O-10,HO-10) 108.972 -DE/DX = 0. ! ! A84 A(C-9,C-8,C-7) 121.3734 -DE/DX = 0. ! ! A85 A(C-9,C-8,H-8) 118.9495 -DE/DX = 0. ! ! A86 A(C-7,C-8,H-8) 119.6771 -DE/DX = 0. ! ! D1 D(C-1,C-2,C-3,O-3) 174.2447 -DE/DX = 0. ! ! D2 D(C-1,C-2,C-3,C-4) -6.525 -DE/DX = 0. ! ! D3 D(C-1',C-2,C-3,O-3) -2.7313 -DE/DX = 0. ! ! D4 D(C-1',C-2,C-3,C-4) 176.4989 -DE/DX = 0. ! ! D5 D(C-3,C-2,C-1,C-12a) 4.6001 -DE/DX = 0. ! ! D6 D(C-3,C-2,C-1,O-1) -175.2486 -DE/DX = 0. ! ! D7 D(C-1',C-2,C-1,C-12a) -178.2433 -DE/DX = 0. ! ! D8 D(C-1',C-2,C-1,O-1) 1.908 -DE/DX = 0. ! ! D9 D(C-3,C-2,C-1',C-2') -3.8907 -DE/DX = 0. ! ! D10 D(C-3,C-2,C-1',O-1') 176.3828 -DE/DX = 0. ! ! D11 D(C-1,C-2,C-1',C-2') 179.0422 -DE/DX = 0. ! ! D12 D(C-1,C-2,C-1',O-1') -0.6843 -DE/DX = 0. ! ! D13 D(C-2,C-3,C-4,C-4a) 32.0557 -DE/DX = 0. ! ! D14 D(C-2,C-3,C-4,H-4) -87.2619 -DE/DX = 0. ! ! D15 D(C-2,C-3,C-4,O-4) 152.7494 -DE/DX = 0. ! ! D16 D(O-3,C-3,C-4,C-4a) -148.6849 -DE/DX = 0. ! ! D17 D(O-3,C-3,C-4,H-4) 91.9975 -DE/DX = 0. ! ! D18 D(O-3,C-3,C-4,O-4) -27.9912 -DE/DX = 0. ! ! D19 D(C-2,C-1,C-12a,C-12) 96.1171 -DE/DX = 0. ! ! D20 D(C-2,C-1,C-12a,C-4a) -27.8621 -DE/DX = 0. ! ! D21 D(C-2,C-1,C-12a,O-12a) -147.4562 -DE/DX = 0. ! ! D22 D(O-1,C-1,C-12a,C-12) -84.0224 -DE/DX = 0. ! ! D23 D(O-1,C-1,C-12a,C-4a) 151.9983 -DE/DX = 0. ! ! D24 D(O-1,C-1,C-12a,O-12a) 32.4043 -DE/DX = 0. ! ! D25 D(C-2,C-1,O-1,HO-1) -1.6729 -DE/DX = 0. ! ! D26 D(C-12a,C-1,O-1,HO-1) 178.4651 -DE/DX = 0. ! ! D27 D(C-2,C-1',C-2',H-2'3) 62.1488 -DE/DX = 0. ! ! D28 D(C-2,C-1',C-2',H-2'2) -54.2834 -DE/DX = 0. ! ! D29 D(C-2,C-1',C-2',H-2'1) -176.3572 -DE/DX = 0. ! ! D30 D(O-1',C-1',C-2',H-2'3) -118.1215 -DE/DX = 0. ! ! D31 D(O-1',C-1',C-2',H-2'2) 125.4463 -DE/DX = 0. ! ! D32 D(O-1',C-1',C-2',H-2'1) 3.3725 -DE/DX = 0. ! ! D33 D(C-1,C-12a,C-12,C-11a) -153.0411 -DE/DX = 0. ! ! D34 D(C-1,C-12a,C-12,O-12) 30.4797 -DE/DX = 0. ! ! D35 D(C-4a,C-12a,C-12,C-11a) -29.4292 -DE/DX = 0. ! ! D36 D(C-4a,C-12a,C-12,O-12) 154.0916 -DE/DX = 0. ! ! D37 D(O-12a,C-12a,C-12,C-11a) 88.1685 -DE/DX = 0. ! ! D38 D(O-12a,C-12a,C-12,O-12) -88.3107 -DE/DX = 0. ! ! D39 D(C-1,C-12a,C-4a,C-4) 51.6032 -DE/DX = 0. ! ! D40 D(C-1,C-12a,C-4a,H-4a) -65.3884 -DE/DX = 0. ! ! D41 D(C-1,C-12a,C-4a,C-5) 176.5572 -DE/DX = 0. ! ! D42 D(C-12,C-12a,C-4a,C-4) -71.1698 -DE/DX = 0. ! ! D43 D(C-12,C-12a,C-4a,H-4a) 171.8386 -DE/DX = 0. ! ! D44 D(C-12,C-12a,C-4a,C-5) 53.7842 -DE/DX = 0. ! ! D45 D(O-12a,C-12a,C-4a,C-4) 172.3462 -DE/DX = 0. ! ! D46 D(O-12a,C-12a,C-4a,H-4a) 55.3546 -DE/DX = 0. ! ! D47 D(O-12a,C-12a,C-4a,C-5) -62.6999 -DE/DX = 0. ! ! D48 D(C-1,C-12a,O-12a,HO-12a) -42.1867 -DE/DX = 0. ! ! D49 D(C-12,C-12a,O-12a,HO-12a) 76.3622 -DE/DX = 0. ! ! D50 D(C-4a,C-12a,O-12a,HO-12a) -163.621 -DE/DX = 0. ! ! D51 D(C-3,C-4,C-4a,C-12a) -54.7101 -DE/DX = 0. ! ! D52 D(C-3,C-4,C-4a,H-4a) 62.031 -DE/DX = 0. ! ! D53 D(C-3,C-4,C-4a,C-5) -178.0103 -DE/DX = 0. ! ! D54 D(H-4,C-4,C-4a,C-12a) 62.9649 -DE/DX = 0. ! ! D55 D(H-4,C-4,C-4a,H-4a) 179.706 -DE/DX = 0. ! ! D56 D(H-4,C-4,C-4a,C-5) -60.3353 -DE/DX = 0. ! ! D57 D(O-4,C-4,C-4a,C-12a) -177.7409 -DE/DX = 0. ! ! D58 D(O-4,C-4,C-4a,H-4a) -60.9998 -DE/DX = 0. ! ! D59 D(O-4,C-4,C-4a,C-5) 58.9589 -DE/DX = 0. ! ! D60 D(C-3,C-4,O-4,MeO-C) 83.3722 -DE/DX = 0. ! ! D61 D(C-4a,C-4,O-4,MeO-C) -152.9542 -DE/DX = 0. ! ! D62 D(H-4,C-4,O-4,MeO-C) -34.3272 -DE/DX = 0. ! ! D63 D(C-12a,C-12,C-11a,C-11) -177.807 -DE/DX = 0. ! ! D64 D(C-12a,C-12,C-11a,C-5a) 4.2895 -DE/DX = 0. ! ! D65 D(O-12,C-12,C-11a,C-11) -1.4954 -DE/DX = 0. ! ! D66 D(O-12,C-12,C-11a,C-5a) -179.3989 -DE/DX = 0. ! ! D67 D(C-12a,C-4a,C-5,C-5a) -55.0944 -DE/DX = 0. ! ! D68 D(C-12a,C-4a,C-5,H-5b) 65.352 -DE/DX = 0. ! ! D69 D(C-12a,C-4a,C-5,H-5a) -178.1188 -DE/DX = 0. ! ! D70 D(C-4,C-4a,C-5,C-5a) 68.4339 -DE/DX = 0. ! ! D71 D(C-4,C-4a,C-5,H-5b) -171.1197 -DE/DX = 0. ! ! D72 D(C-4,C-4a,C-5,H-5a) -54.5905 -DE/DX = 0. ! ! D73 D(H-4a,C-4a,C-5,C-5a) -172.2291 -DE/DX = 0. ! ! D74 D(H-4a,C-4a,C-5,H-5b) -51.7827 -DE/DX = 0. ! ! D75 D(H-4a,C-4a,C-5,H-5a) 64.7465 -DE/DX = 0. ! ! D76 D(C-4,O-4,MeO-C,MeO-H3) 55.9164 -DE/DX = 0. ! ! D77 D(C-4,O-4,MeO-C,MeO-H2) -66.6153 -DE/DX = 0. ! ! D78 D(C-4,O-4,MeO-C,MeO-H1) 173.996 -DE/DX = 0. ! ! D79 D(C-12,C-11a,C-11,C-10a) -177.6014 -DE/DX = 0. ! ! D80 D(C-12,C-11a,C-11,O-11) 2.0754 -DE/DX = 0. ! ! D81 D(C-5a,C-11a,C-11,C-10a) 0.3491 -DE/DX = 0. ! ! D82 D(C-5a,C-11a,C-11,O-11) -179.9741 -DE/DX = 0. ! ! D83 D(C-12,C-11a,C-5a,C-5) -4.8437 -DE/DX = 0. ! ! D84 D(C-12,C-11a,C-5a,C-6) 176.8356 -DE/DX = 0. ! ! D85 D(C-11,C-11a,C-5a,C-5) 177.279 -DE/DX = 0. ! ! D86 D(C-11,C-11a,C-5a,C-6) -1.0418 -DE/DX = 0. ! ! D87 D(C-4a,C-5,C-5a,C-11a) 30.7189 -DE/DX = 0. ! ! D88 D(C-4a,C-5,C-5a,C-6) -151.0053 -DE/DX = 0. ! ! D89 D(H-5b,C-5,C-5a,C-11a) -89.0041 -DE/DX = 0. ! ! D90 D(H-5b,C-5,C-5a,C-6) 89.2717 -DE/DX = 0. ! ! D91 D(H-5a,C-5,C-5a,C-11a) 153.0697 -DE/DX = 0. ! ! D92 D(H-5a,C-5,C-5a,C-6) -28.6544 -DE/DX = 0. ! ! D93 D(C-11a,C-11,C-10a,C-10) -179.9669 -DE/DX = 0. ! ! D94 D(C-11a,C-11,C-10a,C-6a) 0.2713 -DE/DX = 0. ! ! D95 D(O-11,C-11,C-10a,C-10) 0.3518 -DE/DX = 0. ! ! D96 D(O-11,C-11,C-10a,C-6a) -179.41 -DE/DX = 0. ! ! D97 D(C-11a,C-11,O-11,HO-11) -0.667 -DE/DX = 0. ! ! D98 D(C-10a,C-11,O-11,HO-11) 179.0191 -DE/DX = 0. ! ! D99 D(C-11a,C-5a,C-6,C-6a) 1.1188 -DE/DX = 0. ! ! D100 D(C-11a,C-5a,C-6,H-6) -179.4354 -DE/DX = 0. ! ! D101 D(C-5,C-5a,C-6,C-6a) -177.1536 -DE/DX = 0. ! ! D102 D(C-5,C-5a,C-6,H-6) 2.2922 -DE/DX = 0. ! ! D103 D(C-11,C-10a,C-10,C-9) -179.8525 -DE/DX = 0. ! ! D104 D(C-11,C-10a,C-10,O-10) 0.1298 -DE/DX = 0. ! ! D105 D(C-6a,C-10a,C-10,C-9) -0.0936 -DE/DX = 0. ! ! D106 D(C-6a,C-10a,C-10,O-10) 179.8887 -DE/DX = 0. ! ! D107 D(C-11,C-10a,C-6a,C-6) -0.2192 -DE/DX = 0. ! ! D108 D(C-11,C-10a,C-6a,C-7) 179.7682 -DE/DX = 0. ! ! D109 D(C-10,C-10a,C-6a,C-6) -179.9906 -DE/DX = 0. ! ! D110 D(C-10,C-10a,C-6a,C-7) -0.0032 -DE/DX = 0. ! ! D111 D(C-5a,C-6,C-6a,C-10a) -0.4914 -DE/DX = 0. ! ! D112 D(C-5a,C-6,C-6a,C-7) 179.5214 -DE/DX = 0. ! ! D113 D(H-6,C-6,C-6a,C-10a) -179.9462 -DE/DX = 0. ! ! D114 D(H-6,C-6,C-6a,C-7) 0.0667 -DE/DX = 0. ! ! D115 D(C-10a,C-10,C-9,C-8) 0.0903 -DE/DX = 0. ! ! D116 D(C-10a,C-10,C-9,H-9) -179.9469 -DE/DX = 0. ! ! D117 D(O-10,C-10,C-9,C-8) -179.893 -DE/DX = 0. ! ! D118 D(O-10,C-10,C-9,H-9) 0.0698 -DE/DX = 0. ! ! D119 D(C-10a,C-10,O-10,HO-10) -0.1546 -DE/DX = 0. ! ! D120 D(C-9,C-10,O-10,HO-10) 179.8281 -DE/DX = 0. ! ! D121 D(C-10a,C-6a,C-7,C-8) 0.1046 -DE/DX = 0. ! ! D122 D(C-10a,C-6a,C-7,H-7) 179.9432 -DE/DX = 0. ! ! D123 D(C-6,C-6a,C-7,C-8) -179.9082 -DE/DX = 0. ! ! D124 D(C-6,C-6a,C-7,H-7) -0.0696 -DE/DX = 0. ! ! D125 D(C-10,C-9,C-8,C-7) 0.0123 -DE/DX = 0. ! ! D126 D(C-10,C-9,C-8,H-8) -179.9823 -DE/DX = 0. ! ! D127 D(H-9,C-9,C-8,C-7) -179.9493 -DE/DX = 0. ! ! D128 D(H-9,C-9,C-8,H-8) 0.0562 -DE/DX = 0. ! ! D129 D(C-6a,C-7,C-8,C-9) -0.1115 -DE/DX = 0. ! ! D130 D(C-6a,C-7,C-8,H-8) 179.883 -DE/DX = 0. ! ! D131 D(H-7,C-7,C-8,C-9) -179.9474 -DE/DX = 0. ! ! D132 D(H-7,C-7,C-8,H-8) 0.0471 -DE/DX = 0. ! ----------------------------------------------------------------------------- Stoichiometry C21H18O8 Framework group C1[X(C21H18O8)] Deg. of freedom 135 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.359557 -0.247364 -0.302949 2 6 0 2.897136 1.103330 -0.662047 3 6 0 2.656420 -1.000047 0.635584 4 6 0 4.586079 -0.840579 -0.843072 5 8 0 3.527300 1.850182 -1.400559 6 6 0 1.348291 -0.548641 1.263181 7 8 0 3.070786 -2.161150 1.055677 8 6 0 5.431152 -0.151956 -1.875491 9 8 0 4.952418 -1.971906 -0.437491 10 6 0 1.542686 1.574622 -0.083382 11 6 0 0.154933 -1.173617 0.488765 12 6 0 1.256807 0.980390 1.308520 13 8 0 1.255081 -1.035562 2.596495 14 1 0 3.958608 -2.332519 0.510429 15 1 0 5.822945 0.788828 -1.479792 16 1 0 4.831937 0.125523 -2.746434 17 1 0 6.244625 -0.821243 -2.158279 18 1 0 0.766631 1.228538 -0.790184 19 8 0 1.494516 2.976431 0.040201 20 6 0 -1.111227 -0.478918 0.489110 21 8 0 0.316364 -2.289943 -0.051357 22 1 0 1.572810 -1.952724 2.579956 23 1 0 2.040949 1.333106 1.988179 24 6 0 1.136605 3.682933 -1.143419 25 6 0 -0.108628 1.405986 1.867410 26 6 0 -2.205212 -1.075035 -0.177073 27 6 0 -1.269691 0.810742 1.106231 28 1 0 0.169740 3.331175 -1.533866 29 1 0 1.902391 3.584817 -1.916782 30 1 0 1.038999 4.732346 -0.856059 31 1 0 -0.159616 1.075371 2.911564 32 1 0 -0.171970 2.496001 1.862382 33 6 0 -3.468803 -0.424189 -0.260590 34 6 0 -2.475739 1.448858 1.018120 35 8 0 -2.064035 -2.279721 -0.755152 36 6 0 -4.601585 -0.998812 -0.927749 37 6 0 -3.599382 0.868810 0.351483 38 1 0 -2.601771 2.427298 1.473316 39 1 0 -1.102040 -2.562310 -0.600647 40 6 0 -5.802309 -0.301009 -0.970172 41 6 0 -4.835819 1.541999 0.282348 42 8 0 -4.564094 -2.205348 -1.529456 43 6 0 -5.910526 0.959095 -0.367260 44 1 0 -6.642837 -0.758300 -1.479896 45 1 0 -4.931800 2.518342 0.746492 46 1 0 -3.670616 -2.582181 -1.428638 47 1 0 -6.860144 1.484481 -0.413890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3225176 0.1056527 0.0936878 Isotopes: C-12,C-12,C-12,C-12,O-16,C-12,O-16,C-12,O-16,C-12,C-12,C-12,O-16,H-1,H -1,H-1,H-1,H-1,O-16,C-12,O-16,H-1,H-1,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,C- 12,C-12,O-16,C-12,C-12,H-1,H-1,C-12,C-12,O-16,C-12,H-1,H-1,H-1,H-1 SCF Done: E(RB+HF-LYP) = -1412.91552850 A.U. after 7 cycles Total atomic charges: 1 1 C -0.044885 2 C 0.379403 3 C 0.354730 4 C 0.411430 5 O -0.494966 6 C 0.162740 7 O -0.548589 8 C -0.356456 9 O -0.540776 10 C 0.135404 11 C 0.392862 12 C -0.145945 13 O -0.545201 14 H 0.400594 15 H 0.157716 16 H 0.149143 17 H 0.127358 18 H 0.102889 19 O -0.492194 20 C 0.024614 21 O -0.565412 22 H 0.334900 23 H 0.123258 24 C -0.075919 25 C -0.240279 26 C 0.276744 27 C 0.088396 28 H 0.091814 29 H 0.133091 30 H 0.113837 31 H 0.146371 32 H 0.131154 33 C 0.043209 34 C -0.209931 35 O -0.623148 36 C 0.301350 37 C 0.112478 38 H 0.085053 39 H 0.380183 40 C -0.110286 41 C -0.153511 42 O -0.564961 43 C -0.082844 44 H 0.100557 45 H 0.086266 46 H 0.352418 47 H 0.095341 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.044885 2 C 0.379403 3 C 0.354730 4 C 0.411430 5 O -0.494966 6 C 0.162740 7 O -0.147995 8 C 0.077760 9 O -0.540776 10 C 0.238294 11 C 0.392862 12 C -0.022687 13 O -0.210301 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O -0.492194 20 C 0.024614 21 O -0.565412 22 H 0.000000 23 H 0.000000 24 C 0.262822 25 C 0.037246 26 C 0.276744 27 C 0.088396 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 C 0.043209 34 C -0.124878 35 O -0.242965 36 C 0.301350 37 C 0.112478 38 H 0.000000 39 H 0.000000 40 C -0.009729 41 C -0.067244 42 O -0.212542 43 C 0.012497 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 11581.0026 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.8826 Y= 1.6169 Z= 0.3298 Tot= 1.8714 Quadrupole moment (Debye-Ang): XX= -165.7530 YY= -166.7174 ZZ= -164.4544 XY= -8.5770 XZ= -1.9503 YZ= -0.7465 Octapole moment (Debye-Ang**2): XXX= -4.6957 YYY= -7.8174 ZZZ= -8.6882 XYY= -21.2292 XXY= 43.4173 XXZ= 0.0049 XZZ= 32.9971 YZZ= -10.2174 YYZ= 9.4269 XYZ= 1.9311 Hexadecapole moment (Debye-Ang**3): XXXX=-10494.5678 YYYY= -2637.1318 ZZZZ= -1356.8417 XXXY= -151.1740 XXXZ= 5.2234 YYYX= -12.2414 YYYZ= -54.8995 ZZZX= -8.6744 ZZZY= -12.1403 XXYY= -2441.1260 XXZZ= -2068.9008 YYZZ= -647.8233 XXYZ= -4.7443 YYXZ= 8.2192 ZZXY= -25.7621 N-N= 2.872709803633D+03 E-N=-9.041997527592D+03 KE= 1.400296627176D+03 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d,p)|C21H18O8|PCUSER|19-Feb-2002|0||# B 3LYP/6-31G(D,P) OPT SCF=TIGHT||reijo||0,1|C,-3.1758479678,0.9469924121 ,-0.6758584798|C,-3.0484097534,0.4906971905,0.7179531447|C,-2.08892601 48,1.5334765918,-1.32116105|C,-4.4324108614,0.8759466962,-1.4268551636 |O,-3.9934557936,0.0629666877,1.3692818982|C,-0.7074657314,1.650738973 3,-0.6993382863|O,-2.1728116638,2.0354274091,-2.5200553794|C,-5.676910 1467,0.2522481275,-0.8643075313|O,-4.4810808273,1.3477790312,-2.590301 4129|C,-1.6448170817,0.5461422196,1.3647602986|C,0.1819789273,0.469772 4889,-1.1774846071|C,-0.7940118476,1.7130743476,0.8293814755|O,-0.0689 356351,2.8379739569,-1.1534983591|H,-3.1710712951,1.8497629693,-2.8097 048303|H,-6.0068647056,0.7973193721,0.0240507102|H,-5.4810701034,-0.76 77881497,-0.5240634599|H,-6.4485773008,0.2654932054,-1.6350262814|H,-1 .1489265902,-0.4085025645,1.1110861504|O,-1.7267225541,0.6926362722,2. 7627925857|C,1.2630339065,0.0283138151,-0.3276582761|O,-0.0294531732,- 0.0119369736,-2.3120449075|H,-0.2551733516,2.9072811134,-2.1037211084| H,-1.3082005688,2.6457138126,1.0882614431|C,-1.9213566502,-0.513910139 1,3.4939314698|C,0.617991422,1.7444909536,1.4320097838|C,2.0974306243, -1.0144855886,-0.7884272281|C,1.4789388563,0.5887632742,0.9794193889|H ,-1.1320696263,-1.2451095546,3.2628828275|H,-2.9005438042,-0.953863300 2,3.2895356399|H,-1.8539500004,-0.2458857169,4.5508092738|H,1.09155167 63,2.6841383396,1.1238420192|H,0.5407580395,1.7549196117,2.5210911262| C,3.1504934724,-1.5344570791,0.0165122908|C,2.4788665514,0.0852664284, 1.7643667652|O,1.9014585567,-1.5420331182,-2.0085354396|C,4.0176254069 ,-2.5916933736,-0.4180224324|C,3.3384401815,-0.9683113665,1.3232965858 |H,2.6432116398,0.496249611,2.7565945902|H,1.1072395384,-1.0541929516, -2.4090245514|C,5.0222197373,-3.048678338,0.4260272704|C,4.3690692663, -1.4641326169,2.1471313655|O,3.9086395827,-3.179440451,-1.6270974728|C ,5.1902183891,-2.4839688736,1.6972301077|H,5.6639959196,-3.8478894499, 0.0727487235|H,4.5093034853,-1.0338436235,3.1335754112|H,3.1692376196, -2.7700318073,-2.1130405096|H,5.9831373721,-2.858470292,2.3383293712|| Version=x86-Win32-G98RevA.11|HF=-1412.9155285|RMSD=8.321e-009|RMSF=1.4 90e-005|Dipole=0.2897446,0.0151134,0.6766954|PG=C01 [X(C21H18O8)]||@ Job cpu time: 4 days 1 hours 35 minutes 3.0 seconds. File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 98.