Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385360/Gau-562091.inp" -scrdir="/scratch/webmo-1704971/385360/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 562092. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) 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=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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; ------------------------------ C19H22O3 diphenylhydroxyacetal ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 1 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 1 D22 0 C 1 B25 2 A24 3 D23 0 C 26 B26 1 A25 2 D24 0 C 27 B27 26 A26 1 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 H 29 B30 28 A29 27 D28 0 H 29 B31 28 A30 27 D29 0 O 28 B32 27 A31 26 D30 0 C 33 B33 28 A32 27 D31 0 C 34 B34 33 A33 28 D32 0 O 28 B35 27 A34 26 D33 0 H 35 B36 36 A35 28 D34 0 H 35 B37 36 A36 28 D35 0 H 34 B38 35 A37 36 D36 0 H 34 B39 35 A38 36 D37 0 H 27 B40 26 A39 1 D38 0 H 27 B41 26 A40 1 D39 0 H 26 B42 1 A41 2 D40 0 H 26 B43 1 A42 2 D41 0 Variables: B1 1.41931 B2 0.94097 B3 1.52951 B4 1.34667 B5 1.34288 B6 1.34087 B7 1.34098 B8 1.34171 B9 1.10333 B10 1.10349 B11 1.1041 B12 1.10488 B13 1.10073 B14 1.52852 B15 1.34669 B16 1.3427 B17 1.34004 B18 1.34022 B19 1.34236 B20 1.10293 B21 1.10431 B22 1.10443 B23 1.10306 B24 1.10165 B25 1.5457 B26 1.53948 B27 1.43299 B28 1.53991 B29 1.11425 B30 1.11498 B31 1.1127 B32 1.42218 B33 1.40754 B34 1.52106 B35 1.42733 B36 1.11569 B37 1.11792 B38 1.11834 B39 1.11574 B40 1.11513 B41 1.11415 B42 1.11421 B43 1.11368 A1 108.31273 A2 104.6855 A3 124.21635 A4 121.37751 A5 120.3198 A6 119.10431 A7 120.13945 A8 118.49884 A9 119.89028 A10 120.39781 A11 120.10038 A12 121.51298 A13 111.13311 A14 121.57769 A15 121.50459 A16 120.1212 A17 119.24673 A18 120.20815 A19 118.48339 A20 119.68784 A21 120.18488 A22 120.03916 A23 120.9182 A24 106.77585 A25 114.56678 A26 125.3361 A27 109.27088 A28 111.19448 A29 111.14569 A30 111.90086 A31 100.34858 A32 106.09409 A33 100.67715 A34 122.17064 A35 110.12633 A36 108.44416 A37 112.45844 A38 113.65394 A39 108.72623 A40 110.23088 A41 107.96272 A42 109.75814 D1 4.81419 D2 -116.21688 D3 176.84779 D4 -0.05934 D5 0.22631 D6 -0.43993 D7 -178.85145 D8 -179.61035 D9 -179.38618 D10 -179.35403 D11 -2.149 D12 123.35303 D13 20.88489 D14 179.8474 D15 -0.51135 D16 -0.79506 D17 0.74073 D18 -179.46761 D19 -179.21036 D20 179.83784 D21 179.63624 D22 0.21403 D23 -117.15873 D24 -63.7506 D25 -175.27637 D26 168.69896 D27 174.5978 D28 -65.32767 D29 55.2123 D30 -76.41177 D31 99.09478 D32 39.49281 D33 39.77503 D34 141.63923 D35 -98.20044 D36 80.5377 D37 -153.2591 D38 -70.02944 D39 45.67836 D40 56.98328 D41 174.45084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,4) 1.5295 estimate D2E/DX2 ! ! R3 R(1,15) 1.5285 estimate D2E/DX2 ! ! R4 R(1,26) 1.5457 estimate D2E/DX2 ! ! R5 R(2,3) 0.941 estimate D2E/DX2 ! ! R6 R(4,5) 1.3467 estimate D2E/DX2 ! ! R7 R(4,9) 1.3466 estimate D2E/DX2 ! ! R8 R(5,6) 1.3429 estimate D2E/DX2 ! ! R9 R(5,14) 1.1007 estimate D2E/DX2 ! ! R10 R(6,7) 1.3409 estimate D2E/DX2 ! ! R11 R(6,13) 1.1049 estimate D2E/DX2 ! ! R12 R(7,8) 1.341 estimate D2E/DX2 ! ! R13 R(7,12) 1.1041 estimate D2E/DX2 ! ! R14 R(8,9) 1.3417 estimate D2E/DX2 ! ! R15 R(8,11) 1.1035 estimate D2E/DX2 ! ! R16 R(9,10) 1.1033 estimate D2E/DX2 ! ! R17 R(15,16) 1.3467 estimate D2E/DX2 ! ! R18 R(15,20) 1.347 estimate D2E/DX2 ! ! R19 R(16,17) 1.3427 estimate D2E/DX2 ! ! R20 R(16,25) 1.1017 estimate D2E/DX2 ! ! R21 R(17,18) 1.34 estimate D2E/DX2 ! ! R22 R(17,24) 1.1031 estimate D2E/DX2 ! ! R23 R(18,19) 1.3402 estimate D2E/DX2 ! ! R24 R(18,23) 1.1044 estimate D2E/DX2 ! ! R25 R(19,20) 1.3424 estimate D2E/DX2 ! ! R26 R(19,22) 1.1043 estimate D2E/DX2 ! ! R27 R(20,21) 1.1029 estimate D2E/DX2 ! ! R28 R(26,27) 1.5395 estimate D2E/DX2 ! ! R29 R(26,43) 1.1142 estimate D2E/DX2 ! ! R30 R(26,44) 1.1137 estimate D2E/DX2 ! ! R31 R(27,28) 1.433 estimate D2E/DX2 ! ! R32 R(27,41) 1.1151 estimate D2E/DX2 ! ! R33 R(27,42) 1.1141 estimate D2E/DX2 ! ! R34 R(28,29) 1.5399 estimate D2E/DX2 ! ! R35 R(28,33) 1.4222 estimate D2E/DX2 ! ! R36 R(28,36) 1.4273 estimate D2E/DX2 ! ! R37 R(29,30) 1.1143 estimate D2E/DX2 ! ! R38 R(29,31) 1.115 estimate D2E/DX2 ! ! R39 R(29,32) 1.1127 estimate D2E/DX2 ! ! R40 R(33,34) 1.4075 estimate D2E/DX2 ! ! R41 R(34,35) 1.5211 estimate D2E/DX2 ! ! R42 R(34,39) 1.1183 estimate D2E/DX2 ! ! R43 R(34,40) 1.1157 estimate D2E/DX2 ! ! R44 R(35,36) 1.4139 estimate D2E/DX2 ! ! R45 R(35,37) 1.1157 estimate D2E/DX2 ! ! R46 R(35,38) 1.1179 estimate D2E/DX2 ! ! A1 A(2,1,4) 104.6855 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.1331 estimate D2E/DX2 ! ! A3 A(2,1,26) 106.7758 estimate D2E/DX2 ! ! A4 A(4,1,15) 109.8565 estimate D2E/DX2 ! ! A5 A(4,1,26) 114.6611 estimate D2E/DX2 ! ! A6 A(15,1,26) 109.6053 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.3127 estimate D2E/DX2 ! ! A8 A(1,4,5) 124.2164 estimate D2E/DX2 ! ! A9 A(1,4,9) 118.2642 estimate D2E/DX2 ! ! A10 A(5,4,9) 117.4425 estimate D2E/DX2 ! ! A11 A(4,5,6) 121.3775 estimate D2E/DX2 ! ! A12 A(4,5,14) 121.513 estimate D2E/DX2 ! ! A13 A(6,5,14) 117.1023 estimate D2E/DX2 ! ! A14 A(5,6,7) 120.3198 estimate D2E/DX2 ! ! A15 A(5,6,13) 120.1004 estimate D2E/DX2 ! ! A16 A(7,6,13) 119.5761 estimate D2E/DX2 ! ! A17 A(6,7,8) 119.1043 estimate D2E/DX2 ! ! A18 A(6,7,12) 120.3978 estimate D2E/DX2 ! ! A19 A(8,7,12) 120.4967 estimate D2E/DX2 ! ! A20 A(7,8,9) 120.1394 estimate D2E/DX2 ! ! A21 A(7,8,11) 119.8903 estimate D2E/DX2 ! ! A22 A(9,8,11) 119.9651 estimate D2E/DX2 ! ! A23 A(4,9,8) 121.6147 estimate D2E/DX2 ! ! A24 A(4,9,10) 119.8832 estimate D2E/DX2 ! ! A25 A(8,9,10) 118.4988 estimate D2E/DX2 ! ! A26 A(1,15,16) 121.5777 estimate D2E/DX2 ! ! A27 A(1,15,20) 120.9246 estimate D2E/DX2 ! ! A28 A(16,15,20) 117.4679 estimate D2E/DX2 ! ! A29 A(15,16,17) 121.5046 estimate D2E/DX2 ! ! A30 A(15,16,25) 120.9182 estimate D2E/DX2 ! ! A31 A(17,16,25) 117.5762 estimate D2E/DX2 ! ! A32 A(16,17,18) 120.1212 estimate D2E/DX2 ! ! A33 A(16,17,24) 120.0392 estimate D2E/DX2 ! ! A34 A(18,17,24) 119.8395 estimate D2E/DX2 ! ! A35 A(17,18,19) 119.2467 estimate D2E/DX2 ! ! A36 A(17,18,23) 120.1849 estimate D2E/DX2 ! ! A37 A(19,18,23) 120.5653 estimate D2E/DX2 ! ! A38 A(18,19,20) 120.2081 estimate D2E/DX2 ! ! A39 A(18,19,22) 119.6878 estimate D2E/DX2 ! ! A40 A(20,19,22) 120.104 estimate D2E/DX2 ! ! A41 A(15,20,19) 121.4207 estimate D2E/DX2 ! ! A42 A(15,20,21) 120.0959 estimate D2E/DX2 ! ! A43 A(19,20,21) 118.4834 estimate D2E/DX2 ! ! A44 A(1,26,27) 114.5668 estimate D2E/DX2 ! ! A45 A(1,26,43) 107.9627 estimate D2E/DX2 ! ! A46 A(1,26,44) 109.7581 estimate D2E/DX2 ! ! A47 A(27,26,43) 108.2954 estimate D2E/DX2 ! ! A48 A(27,26,44) 108.0879 estimate D2E/DX2 ! ! A49 A(43,26,44) 107.9796 estimate D2E/DX2 ! ! A50 A(26,27,28) 125.3361 estimate D2E/DX2 ! ! A51 A(26,27,41) 108.7262 estimate D2E/DX2 ! ! A52 A(26,27,42) 110.2309 estimate D2E/DX2 ! ! A53 A(28,27,41) 91.0022 estimate D2E/DX2 ! ! A54 A(28,27,42) 112.215 estimate D2E/DX2 ! ! A55 A(41,27,42) 105.9295 estimate D2E/DX2 ! ! A56 A(27,28,29) 109.2709 estimate D2E/DX2 ! ! A57 A(27,28,33) 100.3486 estimate D2E/DX2 ! ! A58 A(27,28,36) 122.1706 estimate D2E/DX2 ! ! A59 A(29,28,33) 109.362 estimate D2E/DX2 ! ! A60 A(29,28,36) 109.0444 estimate D2E/DX2 ! ! A61 A(33,28,36) 105.7727 estimate D2E/DX2 ! ! A62 A(28,29,30) 111.1945 estimate D2E/DX2 ! ! A63 A(28,29,31) 111.1457 estimate D2E/DX2 ! ! A64 A(28,29,32) 111.9009 estimate D2E/DX2 ! ! A65 A(30,29,31) 107.7791 estimate D2E/DX2 ! ! A66 A(30,29,32) 106.8354 estimate D2E/DX2 ! ! A67 A(31,29,32) 107.7681 estimate D2E/DX2 ! ! A68 A(28,33,34) 106.0941 estimate D2E/DX2 ! ! A69 A(33,34,35) 100.6772 estimate D2E/DX2 ! ! A70 A(33,34,39) 109.5306 estimate D2E/DX2 ! ! A71 A(33,34,40) 109.7911 estimate D2E/DX2 ! ! A72 A(35,34,39) 112.4584 estimate D2E/DX2 ! ! A73 A(35,34,40) 113.6539 estimate D2E/DX2 ! ! A74 A(39,34,40) 110.2872 estimate D2E/DX2 ! ! A75 A(34,35,36) 103.2825 estimate D2E/DX2 ! ! A76 A(34,35,37) 114.1006 estimate D2E/DX2 ! ! A77 A(34,35,38) 110.8025 estimate D2E/DX2 ! ! A78 A(36,35,37) 110.1263 estimate D2E/DX2 ! ! A79 A(36,35,38) 108.4442 estimate D2E/DX2 ! ! A80 A(37,35,38) 109.7944 estimate D2E/DX2 ! ! A81 A(28,36,35) 108.0998 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 4.8142 estimate D2E/DX2 ! ! D2 D(15,1,2,3) 123.353 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -117.1587 estimate D2E/DX2 ! ! D4 D(2,1,4,5) -116.2169 estimate D2E/DX2 ! ! D5 D(2,1,4,9) 60.5049 estimate D2E/DX2 ! ! D6 D(15,1,4,5) 124.3823 estimate D2E/DX2 ! ! D7 D(15,1,4,9) -58.8959 estimate D2E/DX2 ! ! D8 D(26,1,4,5) 0.44 estimate D2E/DX2 ! ! D9 D(26,1,4,9) 177.1618 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 20.8849 estimate D2E/DX2 ! ! D11 D(2,1,15,20) -161.1485 estimate D2E/DX2 ! ! D12 D(4,1,15,16) 136.2613 estimate D2E/DX2 ! ! D13 D(4,1,15,20) -45.7721 estimate D2E/DX2 ! ! D14 D(26,1,15,16) -96.9005 estimate D2E/DX2 ! ! D15 D(26,1,15,20) 81.0661 estimate D2E/DX2 ! ! D16 D(2,1,26,27) -63.7506 estimate D2E/DX2 ! ! D17 D(2,1,26,43) 56.9833 estimate D2E/DX2 ! ! D18 D(2,1,26,44) 174.4508 estimate D2E/DX2 ! ! D19 D(4,1,26,27) -179.2031 estimate D2E/DX2 ! ! D20 D(4,1,26,43) -58.4692 estimate D2E/DX2 ! ! D21 D(4,1,26,44) 58.9983 estimate D2E/DX2 ! ! D22 D(15,1,26,27) 56.721 estimate D2E/DX2 ! ! D23 D(15,1,26,43) 177.4549 estimate D2E/DX2 ! ! D24 D(15,1,26,44) -65.0775 estimate D2E/DX2 ! ! D25 D(1,4,5,6) 176.8478 estimate D2E/DX2 ! ! D26 D(1,4,5,14) -2.149 estimate D2E/DX2 ! ! D27 D(9,4,5,6) 0.1012 estimate D2E/DX2 ! ! D28 D(9,4,5,14) -178.8956 estimate D2E/DX2 ! ! D29 D(1,4,9,8) -177.2655 estimate D2E/DX2 ! ! D30 D(1,4,9,10) 2.0741 estimate D2E/DX2 ! ! D31 D(5,4,9,8) -0.3198 estimate D2E/DX2 ! ! D32 D(5,4,9,10) 179.0198 estimate D2E/DX2 ! ! D33 D(4,5,6,7) -0.0593 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.354 estimate D2E/DX2 ! ! D35 D(14,5,6,7) 178.9799 estimate D2E/DX2 ! ! D36 D(14,5,6,13) -0.3148 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 0.2263 estimate D2E/DX2 ! ! D38 D(5,6,7,12) -179.3862 estimate D2E/DX2 ! ! D39 D(13,6,7,8) 179.5247 estimate D2E/DX2 ! ! D40 D(13,6,7,12) -0.0878 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -0.4399 estimate D2E/DX2 ! ! D42 D(6,7,8,11) -179.6104 estimate D2E/DX2 ! ! D43 D(12,7,8,9) 179.1722 estimate D2E/DX2 ! ! D44 D(12,7,8,11) 0.0017 estimate D2E/DX2 ! ! D45 D(7,8,9,4) 0.497 estimate D2E/DX2 ! ! D46 D(7,8,9,10) -178.8515 estimate D2E/DX2 ! ! D47 D(11,8,9,4) 179.6668 estimate D2E/DX2 ! ! D48 D(11,8,9,10) 0.3183 estimate D2E/DX2 ! ! D49 D(1,15,16,17) 179.8474 estimate D2E/DX2 ! ! D50 D(1,15,16,25) 0.214 estimate D2E/DX2 ! ! D51 D(20,15,16,17) 1.8133 estimate D2E/DX2 ! ! D52 D(20,15,16,25) -177.82 estimate D2E/DX2 ! ! D53 D(1,15,20,19) -179.9153 estimate D2E/DX2 ! ! D54 D(1,15,20,21) 0.1761 estimate D2E/DX2 ! ! D55 D(16,15,20,19) -1.8677 estimate D2E/DX2 ! ! D56 D(16,15,20,21) 178.2237 estimate D2E/DX2 ! ! D57 D(15,16,17,18) -0.5114 estimate D2E/DX2 ! ! D58 D(15,16,17,24) 179.6362 estimate D2E/DX2 ! ! D59 D(25,16,17,18) 179.1338 estimate D2E/DX2 ! ! D60 D(25,16,17,24) -0.7186 estimate D2E/DX2 ! ! D61 D(16,17,18,19) -0.7951 estimate D2E/DX2 ! ! D62 D(16,17,18,23) 179.8378 estimate D2E/DX2 ! ! D63 D(24,17,18,19) 179.0576 estimate D2E/DX2 ! ! D64 D(24,17,18,23) -0.3095 estimate D2E/DX2 ! ! D65 D(17,18,19,20) 0.7407 estimate D2E/DX2 ! ! D66 D(17,18,19,22) -179.2104 estimate D2E/DX2 ! ! D67 D(23,18,19,20) -179.8946 estimate D2E/DX2 ! ! D68 D(23,18,19,22) 0.1543 estimate D2E/DX2 ! ! D69 D(18,19,20,15) 0.6223 estimate D2E/DX2 ! ! D70 D(18,19,20,21) -179.4676 estimate D2E/DX2 ! ! D71 D(22,19,20,15) -179.4268 estimate D2E/DX2 ! ! D72 D(22,19,20,21) 0.4833 estimate D2E/DX2 ! ! D73 D(1,26,27,28) -175.2764 estimate D2E/DX2 ! ! D74 D(1,26,27,41) -70.0294 estimate D2E/DX2 ! ! D75 D(1,26,27,42) 45.6784 estimate D2E/DX2 ! ! D76 D(43,26,27,28) 64.1736 estimate D2E/DX2 ! ! D77 D(43,26,27,41) 169.4206 estimate D2E/DX2 ! ! D78 D(43,26,27,42) -74.8716 estimate D2E/DX2 ! ! D79 D(44,26,27,28) -52.5703 estimate D2E/DX2 ! ! D80 D(44,26,27,41) 52.6766 estimate D2E/DX2 ! ! D81 D(44,26,27,42) 168.3844 estimate D2E/DX2 ! ! D82 D(26,27,28,29) 168.699 estimate D2E/DX2 ! ! D83 D(26,27,28,33) -76.4118 estimate D2E/DX2 ! ! D84 D(26,27,28,36) 39.775 estimate D2E/DX2 ! ! D85 D(41,27,28,29) 54.7444 estimate D2E/DX2 ! ! D86 D(41,27,28,33) 169.6337 estimate D2E/DX2 ! ! D87 D(41,27,28,36) -74.1795 estimate D2E/DX2 ! ! D88 D(42,27,28,29) -52.9326 estimate D2E/DX2 ! ! D89 D(42,27,28,33) 61.9567 estimate D2E/DX2 ! ! D90 D(42,27,28,36) 178.1435 estimate D2E/DX2 ! ! D91 D(27,28,29,30) 174.5978 estimate D2E/DX2 ! ! D92 D(27,28,29,31) -65.3277 estimate D2E/DX2 ! ! D93 D(27,28,29,32) 55.2123 estimate D2E/DX2 ! ! D94 D(33,28,29,30) 65.6584 estimate D2E/DX2 ! ! D95 D(33,28,29,31) -174.2671 estimate D2E/DX2 ! ! D96 D(33,28,29,32) -53.7271 estimate D2E/DX2 ! ! D97 D(36,28,29,30) -49.5623 estimate D2E/DX2 ! ! D98 D(36,28,29,31) 70.5122 estimate D2E/DX2 ! ! D99 D(36,28,29,32) -168.9478 estimate D2E/DX2 ! ! D100 D(27,28,33,34) 99.0948 estimate D2E/DX2 ! ! D101 D(29,28,33,34) -146.0849 estimate D2E/DX2 ! ! D102 D(36,28,33,34) -28.7847 estimate D2E/DX2 ! ! D103 D(27,28,36,35) -109.0959 estimate D2E/DX2 ! ! D104 D(29,28,36,35) 121.8829 estimate D2E/DX2 ! ! D105 D(33,28,36,35) 4.3694 estimate D2E/DX2 ! ! D106 D(28,33,34,35) 39.4928 estimate D2E/DX2 ! ! D107 D(28,33,34,39) -79.1505 estimate D2E/DX2 ! ! D108 D(28,33,34,40) 159.609 estimate D2E/DX2 ! ! D109 D(33,34,35,36) -35.9531 estimate D2E/DX2 ! ! D110 D(33,34,35,37) -155.4853 estimate D2E/DX2 ! ! D111 D(33,34,35,38) 79.987 estimate D2E/DX2 ! ! D112 D(39,34,35,36) 80.5377 estimate D2E/DX2 ! ! D113 D(39,34,35,37) -38.9945 estimate D2E/DX2 ! ! D114 D(39,34,35,38) -163.5222 estimate D2E/DX2 ! ! D115 D(40,34,35,36) -153.2591 estimate D2E/DX2 ! ! D116 D(40,34,35,37) 87.2087 estimate D2E/DX2 ! ! D117 D(40,34,35,38) -37.319 estimate D2E/DX2 ! ! D118 D(34,35,36,28) 19.4063 estimate D2E/DX2 ! ! D119 D(37,35,36,28) 141.6392 estimate D2E/DX2 ! ! D120 D(38,35,36,28) -98.2004 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 257 maximum allowed number of steps= 264. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419309 3 1 0 0.893311 0.000000 1.714964 4 6 0 1.474321 -0.124170 -0.387750 5 6 0 2.163825 0.820328 -1.055604 6 6 0 3.474283 0.678908 -1.312544 7 6 0 4.129822 -0.417033 -0.903735 8 6 0 3.458142 -1.369341 -0.240266 9 6 0 2.149858 -1.217056 0.015467 10 1 0 1.628178 -2.008573 0.579993 11 1 0 3.986158 -2.273641 0.107771 12 1 0 5.209446 -0.530036 -1.105450 13 1 0 4.021746 1.472025 -1.852935 14 1 0 1.682526 1.748329 -1.400226 15 6 0 -0.783856 -1.190902 -0.551086 16 6 0 -1.699606 -1.838283 0.194481 17 6 0 -2.389502 -2.882362 -0.292112 18 6 0 -2.182964 -3.297731 -1.549296 19 6 0 -1.294487 -2.649719 -2.315380 20 6 0 -0.610213 -1.606194 -1.820662 21 1 0 0.107350 -1.088093 -2.478795 22 1 0 -1.128102 -2.977676 -3.356656 23 1 0 -2.747922 -4.158099 -1.949743 24 1 0 -3.129787 -3.398809 0.341924 25 1 0 -1.913147 -1.523131 1.228268 26 6 0 -0.675520 1.316752 -0.446134 27 6 0 -2.154106 1.447827 -0.037979 28 6 0 -3.024953 2.522683 -0.411833 29 6 0 -4.475076 2.150863 -0.050987 30 1 0 -5.168070 3.002950 -0.238782 31 1 0 -4.830196 1.283674 -0.655190 32 1 0 -4.579349 1.881467 1.023563 33 8 0 -2.566308 3.541087 0.468555 34 6 0 -1.701209 4.352005 -0.289853 35 6 0 -2.445233 4.394774 -1.615837 36 8 0 -3.003114 3.099527 -1.717228 37 1 0 -1.793611 4.602192 -2.497385 38 1 0 -3.279947 5.137505 -1.578952 39 1 0 -0.702892 3.855390 -0.375966 40 1 0 -1.595898 5.350499 0.196770 41 1 0 -2.756313 0.725488 -0.637226 42 1 0 -2.287906 1.148157 1.026738 43 1 0 -0.111026 2.163460 0.007633 44 1 0 -0.612437 1.415830 -1.553598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419309 0.000000 3 H 1.933676 0.940966 0.000000 4 C 1.529507 2.335488 2.185039 0.000000 5 C 2.543497 3.388255 3.156452 1.346671 0.000000 6 C 3.775491 4.471530 4.035857 2.345214 1.342877 7 C 4.248069 4.756667 4.184078 2.720973 2.327933 8 C 3.727139 4.072840 3.503766 2.346859 2.671082 9 C 2.470497 2.841459 2.438939 1.346601 2.301808 10 H 2.649853 2.718415 2.421271 2.123952 3.311310 11 H 4.590263 4.772738 4.161516 3.342916 3.774517 12 H 5.351755 5.813232 5.183116 3.825046 3.331932 13 H 4.666333 5.389700 4.968285 3.344245 2.124220 14 H 2.801461 3.719856 3.658404 2.138857 1.100726 15 C 1.528520 2.432105 3.060412 2.502790 3.603943 16 C 2.511129 2.787140 3.523403 3.653901 4.853558 17 C 3.755404 4.116636 4.807622 4.748253 5.918245 18 C 4.247432 4.944995 5.567216 4.979600 6.008055 19 C 3.749359 4.758635 5.296333 4.214315 5.058477 20 C 2.503404 3.667374 4.164264 2.931709 3.764122 21 H 2.709224 4.048541 4.403327 2.677728 3.145891 22 H 4.626695 5.740123 6.218842 4.871294 5.527789 23 H 5.351856 6.015927 6.631624 6.044811 7.050495 24 H 4.632966 4.744283 5.442651 5.696797 6.912057 25 H 2.736549 2.452867 3.230017 4.005440 5.227770 26 C 1.545703 2.381184 2.977483 2.588722 2.946146 27 C 2.595731 2.976586 3.802073 3.969761 4.480385 28 C 3.960287 4.343656 5.122498 5.220141 5.498716 29 C 4.965391 5.178251 6.046848 6.378441 6.845041 30 H 5.981945 6.202896 7.040964 7.343189 7.693356 31 H 5.040624 5.411299 6.326451 6.465330 7.020780 32 H 5.055495 4.966585 5.828204 6.531562 7.135780 33 O 4.398270 4.475396 5.105076 5.522142 5.665665 34 C 4.681674 4.975469 5.448924 5.489054 5.291277 35 C 5.282437 5.874123 6.446251 6.106715 5.859518 36 O 4.644850 5.335131 6.047242 5.675135 5.685926 37 H 5.534812 6.303785 6.792908 6.121147 5.660612 38 H 6.296436 6.792760 7.393235 7.190776 6.967537 39 H 3.936933 4.310580 4.667321 4.536221 4.229844 40 H 5.586900 5.715709 6.093350 6.303960 6.018838 41 H 2.920556 3.514673 4.402145 4.322317 4.938805 42 H 2.758073 2.589766 3.451385 4.215916 4.925600 43 H 2.166320 2.585675 2.933296 2.811211 2.847706 44 H 2.189365 3.349303 3.867214 2.843477 2.882751 6 7 8 9 10 6 C 0.000000 7 C 1.340875 0.000000 8 C 2.312005 1.340983 0.000000 9 C 2.666908 2.324914 1.341714 0.000000 10 H 3.769928 3.315520 2.104806 1.103331 0.000000 11 H 3.316151 2.119145 1.103490 2.120587 2.419365 12 H 2.124905 1.104104 2.126039 3.330094 4.225195 13 H 1.104885 2.116885 3.315374 3.771742 4.874717 14 H 2.088478 3.305231 3.770700 3.319050 4.247179 15 C 4.712511 4.986729 4.257111 2.988034 2.786724 16 C 5.947815 6.099857 5.197237 3.903376 3.354365 17 C 6.935987 6.996679 6.040435 4.844961 4.203074 18 C 6.919116 6.968963 6.103632 5.054804 4.551989 19 C 5.901408 6.033304 5.341624 4.398737 4.163679 20 C 4.707759 4.972203 4.370957 3.337783 3.306879 21 H 3.977270 4.371661 4.039544 3.226425 3.537851 22 H 6.223419 6.341883 5.773409 5.021556 4.902392 23 H 7.906864 7.898928 7.015319 6.041526 5.492748 24 H 7.935917 7.946356 6.917983 5.721999 4.962626 25 H 6.350520 6.502797 5.570546 4.251186 3.632753 26 C 4.287001 5.129008 4.934028 3.823090 4.173457 27 C 5.821900 6.611732 6.282888 5.062466 5.160839 28 C 6.815486 7.750787 7.563584 6.398977 6.570207 29 C 8.182328 9.020285 8.681221 7.432163 7.412742 30 H 9.013568 9.929212 9.671011 8.451341 8.483793 31 H 8.352379 9.123382 8.712473 7.444769 7.353581 32 H 8.471395 9.211256 8.761636 7.476586 7.339111 33 O 6.917596 7.898611 7.804405 6.714718 6.957360 34 C 6.428317 7.557877 7.704230 6.777786 7.231763 35 C 6.995736 8.178749 8.364632 7.434290 7.900456 36 O 6.926748 7.994169 7.993749 6.941775 7.267652 37 H 6.674333 7.925870 8.266481 7.465187 8.054881 38 H 8.097511 9.285122 9.462186 8.509137 8.934045 39 H 5.330667 6.472038 6.680601 5.832762 6.382304 40 H 7.057516 8.201184 8.419654 7.562826 8.043473 41 H 6.267260 6.985359 6.570033 5.316954 5.308528 42 H 6.236607 6.882135 6.400012 5.129391 5.049776 43 H 4.098927 5.047210 5.028031 4.066884 4.556126 44 H 4.159621 5.125499 5.104080 4.126055 4.615095 11 12 13 14 15 11 H 0.000000 12 H 2.451224 0.000000 13 H 4.227960 2.444915 0.000000 14 H 4.874117 4.209157 2.398590 0.000000 15 C 4.935529 6.055058 5.646219 3.929778 0.000000 16 C 5.703066 7.150967 6.919820 5.181283 1.346689 17 C 6.417125 7.996185 7.905754 6.265192 2.346530 18 C 6.469367 7.906002 7.832062 6.358220 2.718944 19 C 5.822225 6.946807 6.742771 5.389150 2.345554 20 C 5.029013 5.961383 5.561611 4.084880 1.347012 21 H 4.810510 5.313087 4.718940 3.419032 2.126236 22 H 6.217200 7.157051 6.970075 5.836297 3.343993 23 H 7.289196 8.786090 8.805456 7.403832 3.823356 24 H 7.208155 8.936865 8.926748 7.258544 3.343009 25 H 6.051494 7.560675 7.327190 5.526328 2.133489 26 C 5.910074 6.203075 4.905864 2.580103 2.512187 27 C 7.181463 7.698918 6.437064 4.082373 3.017244 28 C 8.510604 8.809399 7.268880 4.872053 4.339657 29 C 9.549550 10.103913 8.712279 6.316529 5.004258 30 H 10.571774 10.996633 9.455259 7.060715 6.075135 31 H 9.537541 10.212085 8.934592 6.571646 4.744179 32 H 9.564074 10.303812 9.078585 6.715918 5.130765 33 O 8.767898 8.917056 7.285107 4.975834 5.158346 34 C 8.740905 8.500392 6.594674 4.411544 5.624375 35 C 9.423449 9.116379 7.100739 4.908010 5.923990 36 O 9.002859 8.999674 7.212200 4.886865 4.969183 37 H 9.352521 8.793182 6.635634 4.629452 6.194161 38 H 10.515056 10.218367 8.174688 6.012038 6.880096 39 H 7.732154 7.397286 5.494003 3.343507 5.049979 40 H 9.449591 9.087858 7.127536 5.125826 6.633900 41 H 7.416920 8.077678 6.926568 4.618622 2.751465 42 H 7.205351 7.973258 6.943278 4.691982 3.197326 43 H 6.040265 6.066407 4.584713 2.317592 3.466499 44 H 6.125310 6.154799 4.644180 2.323992 2.798118 16 17 18 19 20 16 C 0.000000 17 C 1.342695 0.000000 18 C 2.324732 1.340037 0.000000 19 C 2.668698 2.312313 1.340223 0.000000 20 C 2.302486 2.670381 2.325614 1.342356 0.000000 21 H 3.312745 3.772964 3.315420 2.104882 1.102935 22 H 3.772984 3.315365 2.117008 1.104308 2.123310 23 H 3.328394 2.122195 1.104431 2.126352 3.331468 24 H 2.121885 1.103059 2.117404 3.315226 3.773393 25 H 1.101652 2.094273 3.307093 3.769533 3.316701 26 C 3.378370 4.538063 4.978233 4.428329 3.230667 27 C 3.325527 4.344023 4.980485 4.766066 3.858576 28 C 4.598063 5.443587 5.989990 5.776828 4.986321 29 C 4.865878 5.453541 6.098022 6.187828 5.673129 30 H 5.971222 6.508470 7.094144 7.160277 6.672377 31 H 4.502128 4.841970 5.366240 5.543379 5.245752 32 H 4.776698 5.405599 6.259901 6.516940 6.000620 33 O 5.455632 6.470748 7.140596 6.906078 5.963332 34 C 6.209206 7.267036 7.767673 7.300159 6.247702 35 C 6.533316 7.396761 7.697263 7.172062 6.278605 36 O 5.453048 6.179844 6.451802 6.027522 5.280197 37 H 6.981024 7.825399 7.966132 7.271346 6.356292 38 H 7.369136 8.171115 8.506319 8.070021 7.256954 39 H 5.808336 6.946150 7.398274 6.813792 5.650190 40 H 7.189530 8.285458 8.842244 8.390783 7.310074 41 H 2.895045 3.642833 4.164959 4.042914 3.382751 42 H 3.155562 4.242024 5.139346 5.155628 4.302184 43 H 4.309576 5.544513 6.044962 5.473908 4.219259 44 H 3.850580 4.819103 4.968322 4.192158 3.033802 21 22 23 24 25 21 H 0.000000 22 H 2.422294 0.000000 23 H 4.225803 2.448800 0.000000 24 H 4.875953 4.226534 2.444194 0.000000 25 H 4.244288 4.873759 4.211848 2.404991 0.000000 26 C 3.244669 5.207503 6.043979 5.374102 3.521403 27 C 4.183617 5.625956 5.952636 4.958443 3.238524 28 C 5.207816 6.521041 6.861105 5.970193 4.504959 29 C 6.114222 6.959281 6.811119 5.723900 4.658133 30 H 7.041615 7.861957 7.750170 6.743466 5.764735 31 H 5.773229 6.257997 5.968638 5.080480 4.464835 32 H 6.561245 7.396533 6.976463 5.517896 4.329183 33 O 6.104476 7.693826 8.072089 6.963885 5.162373 34 C 6.136531 7.966050 8.733425 7.906648 6.071806 35 C 6.109191 7.688844 8.564739 8.064824 6.587386 36 O 5.271729 6.567784 7.265833 6.817956 5.588644 37 H 5.999445 7.657392 8.829118 8.594362 7.170381 38 H 7.144338 8.581773 9.318197 8.751055 7.356134 39 H 5.432900 7.467002 8.418725 7.683006 5.741670 40 H 7.177406 9.066651 9.815708 8.883933 6.957832 41 H 3.857592 4.874402 5.056896 4.255354 3.040935 42 H 4.798627 6.130399 6.101427 4.674679 2.704966 43 H 4.099098 6.227693 7.123668 6.337468 4.281185 44 H 2.764726 4.777009 5.982132 5.754198 4.250660 26 27 28 29 30 26 C 0.000000 27 C 1.539476 0.000000 28 C 2.641076 1.432989 0.000000 29 C 3.910052 2.425145 1.539908 0.000000 30 H 4.803047 3.397456 2.203078 1.114253 0.000000 31 H 4.160064 2.751246 2.203013 1.114983 1.800962 32 H 4.209369 2.682670 2.210807 1.112702 1.788248 33 O 3.059314 2.192767 1.422176 2.417859 2.749378 34 C 3.207682 2.950051 2.261325 3.549143 3.720441 35 C 3.738223 3.355427 2.300093 3.406487 3.353698 36 O 3.195569 2.503758 1.427334 2.417229 2.623388 37 H 4.031362 4.016050 3.192191 4.379969 4.364153 38 H 4.760722 4.154015 2.874802 3.561326 3.149189 39 H 2.539755 2.831363 2.677566 4.152155 4.547888 40 H 4.187068 3.949373 3.226319 4.311463 4.296638 41 H 2.171591 1.115135 1.831087 2.308575 3.340982 42 H 2.190334 1.114149 2.121803 2.636403 3.652006 43 H 1.114214 2.165268 2.965799 4.364461 5.132169 44 H 1.113676 2.162144 2.889461 4.209286 5.000148 31 32 33 34 35 31 H 0.000000 32 H 1.799582 0.000000 33 O 3.388791 2.667340 0.000000 34 C 4.397576 4.014013 1.407539 0.000000 35 C 4.036066 4.223457 2.255688 1.521063 0.000000 36 O 2.786301 3.388233 2.272317 2.302402 1.413923 37 H 4.860770 5.249738 3.243424 2.223585 1.115689 38 H 4.255422 4.366155 2.692604 2.184308 1.117925 39 H 4.870968 4.569679 2.069860 1.118337 2.205441 40 H 5.265508 4.649596 2.071119 1.115743 2.218180 41 H 2.147763 2.723595 3.030917 3.792827 3.810264 42 H 3.051309 2.405923 2.472892 3.513156 4.189091 43 H 4.846021 4.591028 2.852844 2.721564 3.614270 44 H 4.314405 4.753416 3.524689 3.376922 3.498161 36 37 38 39 40 36 O 0.000000 37 H 2.080756 0.000000 38 H 2.061337 1.827368 0.000000 39 H 2.767912 2.499560 3.119649 0.000000 40 H 3.272693 2.803128 2.456538 1.833258 0.000000 41 H 2.619805 4.406339 4.541689 3.752477 4.840748 42 H 3.442197 4.959247 4.867101 3.436417 4.339055 43 H 3.495074 3.879900 4.626474 1.833053 3.521056 44 H 2.928642 3.526870 4.578987 2.710435 4.417308 41 42 43 44 41 H 0.000000 42 H 1.779559 0.000000 43 H 3.079148 2.609257 0.000000 44 H 2.431566 3.088200 1.802168 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.780522 -0.101891 -0.582235 2 8 0 0.745071 -0.150714 -2.000261 3 1 0 1.400615 -0.759645 -2.291606 4 6 0 1.967478 -0.984697 -0.193413 5 6 0 1.863199 -2.124052 0.516881 6 6 0 2.936837 -2.888738 0.773541 7 6 0 4.147187 -2.529746 0.321742 8 6 0 4.270034 -1.396397 -0.384420 9 6 0 3.190761 -0.641183 -0.639405 10 1 0 3.319694 0.275832 -1.239238 11 1 0 5.258901 -1.091909 -0.767978 12 1 0 5.029109 -3.162676 0.523383 13 1 0 2.825363 -3.825048 1.349445 14 1 0 0.893039 -2.477541 0.898240 15 6 0 1.010276 1.325300 -0.085533 16 6 0 0.745701 2.393369 -0.861934 17 6 0 0.945226 3.646521 -0.423036 18 6 0 1.408123 3.859252 0.816388 19 6 0 1.652548 2.809701 1.613191 20 6 0 1.449019 1.560450 1.166127 21 1 0 1.650928 0.718049 1.848812 22 1 0 2.021704 2.977118 2.640416 23 1 0 1.575160 4.889509 1.177550 24 1 0 0.725948 4.503753 -1.081679 25 1 0 0.350315 2.267310 -1.882432 26 6 0 -0.591627 -0.609897 -0.083903 27 6 0 -1.786881 0.269947 -0.492838 28 6 0 -3.143762 0.069699 -0.077829 29 6 0 -3.979863 1.304898 -0.460627 30 1 0 -5.060190 1.144183 -0.240120 31 1 0 -3.647447 2.206572 0.104767 32 1 0 -3.903637 1.537533 -1.546065 33 8 0 -3.507538 -1.022965 -0.912298 34 6 0 -3.389771 -2.177874 -0.116384 35 6 0 -3.937442 -1.665270 1.206843 36 8 0 -3.481331 -0.327660 1.250868 37 1 0 -3.570784 -2.225471 2.099310 38 1 0 -5.055302 -1.657655 1.197610 39 1 0 -2.314123 -2.475905 -0.046823 40 1 0 -3.992586 -3.005404 -0.559884 41 1 0 -1.734976 1.229686 0.072609 42 1 0 -1.712044 0.545155 -1.569865 43 1 0 -0.751190 -1.631551 -0.498915 44 1 0 -0.583515 -0.687531 1.027034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3767819 0.2111483 0.1566662 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1846.6822505842 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.85D-06 NBF= 726 NBsUse= 720 1.00D-06 EigRej= 8.61D-07 NBFU= 720 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.130888003 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13437 -19.12468 -19.11939 -10.27039 -10.24444 Alpha occ. eigenvalues -- -10.22618 -10.22356 -10.18000 -10.17761 -10.17274 Alpha occ. eigenvalues -- -10.17245 -10.17193 -10.17115 -10.17089 -10.16767 Alpha occ. eigenvalues -- -10.16459 -10.16165 -10.16085 -10.15992 -10.15921 Alpha occ. eigenvalues -- -10.15909 -10.15709 -1.09880 -1.04520 -1.00059 Alpha occ. eigenvalues -- -0.89719 -0.88455 -0.82459 -0.80307 -0.77059 Alpha occ. eigenvalues -- -0.76689 -0.75664 -0.74981 -0.70770 -0.68579 Alpha occ. eigenvalues -- -0.64153 -0.63482 -0.62214 -0.61406 -0.60696 Alpha occ. eigenvalues -- -0.58205 -0.56991 -0.55098 -0.53070 -0.52163 Alpha occ. eigenvalues -- -0.50037 -0.49331 -0.48554 -0.47687 -0.46166 Alpha occ. eigenvalues -- -0.46070 -0.44990 -0.44095 -0.43801 -0.43534 Alpha occ. eigenvalues -- -0.43003 -0.42330 -0.42099 -0.41050 -0.40837 Alpha occ. eigenvalues -- -0.39433 -0.38433 -0.38234 -0.37912 -0.37528 Alpha occ. eigenvalues -- -0.35911 -0.35294 -0.35010 -0.34782 -0.34325 Alpha occ. eigenvalues -- -0.33931 -0.32922 -0.32156 -0.28866 -0.27481 Alpha occ. eigenvalues -- -0.27313 -0.27034 -0.26118 -0.25446 -0.24654 Alpha virt. eigenvalues -- -0.01858 -0.01730 -0.00699 -0.00592 0.00027 Alpha virt. eigenvalues -- 0.00509 0.00662 0.01500 0.01772 0.02177 Alpha virt. eigenvalues -- 0.02497 0.03049 0.03691 0.03925 0.04182 Alpha virt. eigenvalues -- 0.04517 0.04921 0.05079 0.05963 0.06222 Alpha virt. eigenvalues -- 0.06355 0.07049 0.07306 0.07444 0.08077 Alpha virt. eigenvalues -- 0.08814 0.08846 0.09289 0.09505 0.09683 Alpha virt. eigenvalues -- 0.10281 0.10620 0.11459 0.11609 0.11780 Alpha virt. eigenvalues -- 0.12042 0.12678 0.13002 0.13376 0.13915 Alpha virt. eigenvalues -- 0.13966 0.14206 0.14330 0.14485 0.15071 Alpha virt. eigenvalues -- 0.15269 0.15343 0.15622 0.15895 0.16117 Alpha virt. eigenvalues -- 0.16251 0.16455 0.16674 0.17210 0.17504 Alpha virt. eigenvalues -- 0.17573 0.18162 0.18758 0.18794 0.18955 Alpha virt. eigenvalues -- 0.19189 0.19208 0.19834 0.19896 0.20269 Alpha virt. eigenvalues -- 0.20434 0.20636 0.21051 0.21344 0.21383 Alpha virt. eigenvalues -- 0.21447 0.21655 0.22063 0.22368 0.22737 Alpha virt. eigenvalues -- 0.22848 0.23315 0.23499 0.23696 0.23806 Alpha virt. eigenvalues -- 0.24403 0.24878 0.25129 0.25454 0.25863 Alpha virt. eigenvalues -- 0.26106 0.26293 0.26692 0.27205 0.27656 Alpha virt. eigenvalues -- 0.27730 0.27847 0.28242 0.28641 0.29198 Alpha virt. eigenvalues -- 0.29673 0.29893 0.30271 0.30420 0.30716 Alpha virt. eigenvalues -- 0.31365 0.31734 0.32280 0.32637 0.32830 Alpha virt. eigenvalues -- 0.33532 0.33945 0.34468 0.34735 0.34955 Alpha virt. eigenvalues -- 0.35536 0.35654 0.36183 0.36603 0.36852 Alpha virt. eigenvalues -- 0.37179 0.37828 0.38093 0.38922 0.39178 Alpha virt. eigenvalues -- 0.39863 0.40579 0.41374 0.41647 0.42068 Alpha virt. eigenvalues -- 0.42501 0.43244 0.44065 0.44632 0.45088 Alpha virt. eigenvalues -- 0.46326 0.47263 0.47574 0.48093 0.48620 Alpha virt. eigenvalues -- 0.49188 0.49522 0.49967 0.50884 0.51114 Alpha virt. eigenvalues -- 0.51847 0.52114 0.52598 0.53168 0.53220 Alpha virt. eigenvalues -- 0.54059 0.54108 0.54183 0.54453 0.55496 Alpha virt. eigenvalues -- 0.56046 0.56311 0.56955 0.57338 0.57746 Alpha virt. eigenvalues -- 0.58089 0.59095 0.59366 0.60003 0.60682 Alpha virt. eigenvalues -- 0.61013 0.61439 0.61969 0.62348 0.62872 Alpha virt. eigenvalues -- 0.63151 0.63483 0.64048 0.64369 0.64658 Alpha virt. eigenvalues -- 0.64888 0.65280 0.65567 0.65931 0.66496 Alpha virt. eigenvalues -- 0.66542 0.66813 0.67461 0.67999 0.68309 Alpha virt. eigenvalues -- 0.68691 0.68875 0.69510 0.69769 0.70568 Alpha virt. eigenvalues -- 0.70732 0.71526 0.71628 0.72092 0.72775 Alpha virt. eigenvalues -- 0.73055 0.73547 0.74226 0.74650 0.75114 Alpha virt. eigenvalues -- 0.75521 0.75700 0.76019 0.76324 0.78287 Alpha virt. eigenvalues -- 0.78587 0.78697 0.79327 0.79662 0.80100 Alpha virt. eigenvalues -- 0.80958 0.81420 0.81704 0.81926 0.82608 Alpha virt. eigenvalues -- 0.83402 0.83679 0.83755 0.84160 0.84396 Alpha virt. eigenvalues -- 0.84798 0.85279 0.85381 0.86393 0.86832 Alpha virt. eigenvalues -- 0.87020 0.88207 0.88257 0.88888 0.90004 Alpha virt. eigenvalues -- 0.90639 0.90775 0.91359 0.92864 0.94109 Alpha virt. eigenvalues -- 0.95269 0.95694 0.95867 0.97293 0.98772 Alpha virt. eigenvalues -- 0.99030 1.00004 1.00986 1.01540 1.02332 Alpha virt. eigenvalues -- 1.02828 1.03585 1.04010 1.04892 1.05761 Alpha virt. eigenvalues -- 1.06478 1.07143 1.08512 1.09322 1.09725 Alpha virt. eigenvalues -- 1.10900 1.11453 1.11778 1.13086 1.13738 Alpha virt. eigenvalues -- 1.15136 1.16144 1.16724 1.17277 1.17633 Alpha virt. eigenvalues -- 1.18090 1.19197 1.20220 1.20585 1.21655 Alpha virt. eigenvalues -- 1.22452 1.22920 1.23314 1.23913 1.25030 Alpha virt. eigenvalues -- 1.25265 1.26247 1.27246 1.27688 1.27790 Alpha virt. eigenvalues -- 1.29038 1.29367 1.30144 1.30762 1.31617 Alpha virt. eigenvalues -- 1.32251 1.32573 1.33240 1.34283 1.35292 Alpha virt. eigenvalues -- 1.35351 1.36353 1.36477 1.37090 1.37430 Alpha virt. eigenvalues -- 1.37725 1.38450 1.38858 1.39613 1.40097 Alpha virt. eigenvalues -- 1.40328 1.41550 1.42312 1.43073 1.43466 Alpha virt. eigenvalues -- 1.43818 1.44839 1.45728 1.46846 1.48009 Alpha virt. eigenvalues -- 1.48490 1.48793 1.49214 1.49701 1.50372 Alpha virt. eigenvalues -- 1.50794 1.51983 1.52374 1.54361 1.55335 Alpha virt. eigenvalues -- 1.56471 1.57424 1.59165 1.60036 1.61141 Alpha virt. eigenvalues -- 1.61719 1.62701 1.63113 1.63416 1.64852 Alpha virt. eigenvalues -- 1.65638 1.65919 1.67774 1.68338 1.69051 Alpha virt. eigenvalues -- 1.69241 1.71174 1.72446 1.73159 1.73722 Alpha virt. eigenvalues -- 1.74367 1.76240 1.76571 1.78434 1.79114 Alpha virt. eigenvalues -- 1.80249 1.80711 1.82615 1.83500 1.83863 Alpha virt. eigenvalues -- 1.84266 1.85238 1.86364 1.86890 1.88253 Alpha virt. eigenvalues -- 1.89692 1.91441 1.91893 1.92734 1.95187 Alpha virt. eigenvalues -- 1.96689 1.97154 1.97687 1.98692 1.99750 Alpha virt. eigenvalues -- 2.02283 2.03007 2.04225 2.07155 2.08648 Alpha virt. eigenvalues -- 2.12535 2.13819 2.15729 2.16574 2.17561 Alpha virt. eigenvalues -- 2.18053 2.19364 2.20236 2.21348 2.22561 Alpha virt. eigenvalues -- 2.23526 2.24824 2.25065 2.25149 2.26608 Alpha virt. eigenvalues -- 2.27826 2.29024 2.29988 2.30703 2.31037 Alpha virt. eigenvalues -- 2.34258 2.35012 2.36253 2.36510 2.36831 Alpha virt. eigenvalues -- 2.38061 2.38488 2.39241 2.39685 2.40955 Alpha virt. eigenvalues -- 2.43620 2.44646 2.45228 2.47638 2.47827 Alpha virt. eigenvalues -- 2.49833 2.51345 2.52891 2.55690 2.56290 Alpha virt. eigenvalues -- 2.58045 2.59414 2.59928 2.61529 2.64993 Alpha virt. eigenvalues -- 2.66864 2.68592 2.69765 2.70188 2.70854 Alpha virt. eigenvalues -- 2.71546 2.72211 2.73470 2.74292 2.74934 Alpha virt. eigenvalues -- 2.76559 2.77427 2.77832 2.78851 2.79789 Alpha virt. eigenvalues -- 2.80680 2.81201 2.81989 2.83694 2.85027 Alpha virt. eigenvalues -- 2.85962 2.86320 2.86566 2.86836 2.87881 Alpha virt. eigenvalues -- 2.88993 2.90409 2.90970 2.91727 2.93846 Alpha virt. eigenvalues -- 2.95015 2.95761 2.97210 2.99797 3.01167 Alpha virt. eigenvalues -- 3.01813 3.02187 3.03429 3.05728 3.06690 Alpha virt. eigenvalues -- 3.08618 3.08989 3.11569 3.12402 3.14159 Alpha virt. eigenvalues -- 3.15528 3.16944 3.17641 3.18165 3.18916 Alpha virt. eigenvalues -- 3.19265 3.19892 3.20656 3.21632 3.22006 Alpha virt. eigenvalues -- 3.23144 3.24423 3.26536 3.27158 3.27566 Alpha virt. eigenvalues -- 3.28316 3.28639 3.29337 3.30941 3.31673 Alpha virt. eigenvalues -- 3.31858 3.32341 3.33324 3.34215 3.35465 Alpha virt. eigenvalues -- 3.36328 3.38150 3.39381 3.40293 3.41456 Alpha virt. eigenvalues -- 3.41952 3.42448 3.43828 3.44855 3.45603 Alpha virt. eigenvalues -- 3.47225 3.47472 3.49060 3.49661 3.50287 Alpha virt. eigenvalues -- 3.50610 3.52208 3.52526 3.53380 3.54116 Alpha virt. eigenvalues -- 3.54727 3.55302 3.55546 3.56815 3.58201 Alpha virt. eigenvalues -- 3.58720 3.60041 3.60383 3.62383 3.62695 Alpha virt. eigenvalues -- 3.63789 3.64120 3.64669 3.65080 3.65574 Alpha virt. eigenvalues -- 3.65792 3.67708 3.67969 3.68608 3.69496 Alpha virt. eigenvalues -- 3.70148 3.70959 3.71379 3.71770 3.72540 Alpha virt. eigenvalues -- 3.73456 3.74916 3.76556 3.77328 3.78104 Alpha virt. eigenvalues -- 3.78846 3.79201 3.79908 3.80331 3.81033 Alpha virt. eigenvalues -- 3.82641 3.83020 3.84341 3.85087 3.86948 Alpha virt. eigenvalues -- 3.88882 3.89063 3.89667 3.90446 3.92704 Alpha virt. eigenvalues -- 3.93586 3.94077 3.94146 3.95559 3.96209 Alpha virt. eigenvalues -- 3.96917 3.97391 3.98249 3.98983 3.99444 Alpha virt. eigenvalues -- 4.01242 4.01459 4.02229 4.03777 4.06335 Alpha virt. eigenvalues -- 4.06865 4.08034 4.08794 4.12534 4.13018 Alpha virt. eigenvalues -- 4.14332 4.16660 4.20176 4.20953 4.21524 Alpha virt. eigenvalues -- 4.22686 4.24235 4.24750 4.26832 4.29483 Alpha virt. eigenvalues -- 4.32109 4.36686 4.40043 4.47140 4.47819 Alpha virt. eigenvalues -- 4.50667 4.60549 4.61724 4.63339 4.67430 Alpha virt. eigenvalues -- 4.72855 4.76962 4.78613 4.94641 4.95614 Alpha virt. eigenvalues -- 4.97688 5.07118 5.22739 5.27301 5.28813 Alpha virt. eigenvalues -- 5.49636 5.50098 5.51376 5.55484 5.60839 Alpha virt. eigenvalues -- 5.62874 5.86884 5.92183 6.97997 7.00932 Alpha virt. eigenvalues -- 7.06934 7.10684 7.12110 7.15090 7.15860 Alpha virt. eigenvalues -- 7.16450 7.21153 7.24153 7.26549 7.39352 Alpha virt. eigenvalues -- 7.40242 7.53408 7.58822 23.65802 23.68134 Alpha virt. eigenvalues -- 23.90024 23.91591 23.97281 23.98258 24.02983 Alpha virt. eigenvalues -- 24.05196 24.14402 24.15793 24.17043 24.17487 Alpha virt. eigenvalues -- 24.20373 24.20633 24.23646 24.25302 24.25474 Alpha virt. eigenvalues -- 24.34486 24.37823 50.06654 50.10220 50.11484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.235051 0.086990 0.087976 1.140226 -0.690306 -0.028521 2 O 0.086990 8.210284 0.223436 -0.220388 0.050466 0.022118 3 H 0.087976 0.223436 0.470727 -0.024560 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0.000001 -0.000000 0.000007 -0.000012 0.000000 25 H 0.000033 -0.000006 -0.000010 0.000038 0.000089 0.000016 26 C -0.019296 0.017303 0.265205 0.196445 0.301640 0.103297 27 C -0.042976 0.036230 0.022794 0.172837 0.059355 0.003344 28 C 0.013116 -0.042861 -0.113338 -0.502771 -0.877279 0.199162 29 C 0.421550 0.342842 -0.187151 -0.288898 -0.005772 -0.259199 30 H -0.023877 -0.026653 -0.000310 -0.000977 0.000058 -0.004358 31 H 0.544256 -0.028927 0.006569 -0.000276 -0.002024 -0.006533 32 H -0.028927 0.544169 -0.005305 0.004779 -0.001245 0.010781 33 O 0.006569 -0.005305 8.179039 0.266368 -0.027771 -0.000643 34 C -0.000276 0.004779 0.266368 5.496747 -0.120224 -0.083925 35 C -0.002024 -0.001245 -0.027771 -0.120224 5.642798 0.295699 36 O -0.006533 0.010781 -0.000643 -0.083925 0.295699 8.131923 37 H 0.000024 0.000059 0.008457 -0.009114 0.383117 -0.044563 38 H 0.000007 -0.000247 -0.003992 -0.071746 0.463408 -0.082772 39 H 0.000109 0.000075 -0.072754 0.429144 -0.106195 -0.015168 40 H -0.000000 -0.000075 -0.031717 0.362980 0.020392 0.010170 41 H -0.000477 0.000092 0.031701 -0.006580 0.018296 0.007252 42 H 0.000763 0.001287 -0.016525 0.002544 -0.005992 0.003756 43 H -0.000042 0.000027 0.005440 -0.028166 0.010663 -0.000580 44 H 0.000077 -0.000045 -0.001800 0.000139 -0.007332 0.003820 37 38 39 40 41 42 1 C -0.003910 0.003451 -0.019546 -0.005054 -0.128769 0.095908 2 O 0.000003 0.000002 -0.000034 0.000008 0.003937 -0.002227 3 H -0.000000 0.000000 -0.000077 0.000004 0.000312 -0.000581 4 C -0.003516 0.000977 -0.017862 0.000930 -0.014048 0.018045 5 C 0.000506 -0.000147 -0.001146 -0.001349 0.004282 0.002147 6 C 0.001375 -0.000142 0.003179 -0.000173 0.001654 -0.000918 7 C 0.000049 -0.000002 -0.000218 -0.000011 -0.000208 0.000221 8 C -0.000038 0.000003 0.000216 0.000009 -0.001622 0.000620 9 C -0.000292 0.000047 -0.001226 -0.000062 -0.014750 0.008289 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000022 0.000014 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 H -0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 14 H 0.000002 -0.000003 0.000284 -0.000002 0.000042 0.000003 15 C 0.000976 -0.000133 0.006386 -0.000804 -0.001759 -0.000846 16 C -0.000250 -0.000092 -0.005746 0.000231 0.005290 -0.009519 17 C -0.000054 -0.000007 -0.000983 0.000032 0.002383 0.003426 18 C 0.000031 -0.000011 0.000053 -0.000003 0.001752 -0.000439 19 C -0.000338 0.000058 -0.000038 0.000014 -0.006707 0.000623 20 C -0.000156 -0.000098 0.000435 0.000033 0.027003 -0.010053 21 H 0.000001 0.000000 0.000019 -0.000000 -0.000202 0.000007 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000022 -0.000000 23 H -0.000000 0.000000 0.000000 0.000000 -0.000004 0.000001 24 H 0.000000 0.000000 0.000000 -0.000000 0.000009 0.000009 25 H 0.000000 0.000000 0.000006 -0.000000 -0.001440 0.000132 26 C -0.001732 0.015718 -0.061814 0.009334 0.012152 -0.008591 27 C 0.035680 -0.040470 0.035872 0.000861 0.513640 0.325519 28 C -0.004698 0.000932 0.140800 -0.028831 -0.150187 -0.033883 29 C -0.018279 0.028943 -0.018408 0.010163 -0.046660 -0.030968 30 H -0.000062 0.000701 -0.000014 0.000026 0.000752 0.000026 31 H 0.000024 0.000007 0.000109 -0.000000 -0.000477 0.000763 32 H 0.000059 -0.000247 0.000075 -0.000075 0.000092 0.001287 33 O 0.008457 -0.003992 -0.072754 -0.031717 0.031701 -0.016525 34 C -0.009114 -0.071746 0.429144 0.362980 -0.006580 0.002544 35 C 0.383117 0.463408 -0.106195 0.020392 0.018296 -0.005992 36 O -0.044563 -0.082772 -0.015168 0.010170 0.007252 0.003756 37 H 0.604897 -0.051603 -0.003463 0.002432 -0.000191 0.000047 38 H -0.051603 0.630346 0.006963 -0.006067 0.000025 0.000100 39 H -0.003463 0.006963 0.658929 -0.048997 -0.001028 0.001047 40 H 0.002432 -0.006067 -0.048997 0.595776 0.000218 -0.000195 41 H -0.000191 0.000025 -0.001028 0.000218 0.647151 -0.042597 42 H 0.000047 0.000100 0.001047 -0.000195 -0.042597 0.546688 43 H -0.000217 -0.000002 0.001788 0.000930 0.011760 -0.006731 44 H -0.000138 0.000124 -0.000458 -0.000027 -0.008407 0.007337 43 44 1 C -0.099561 0.054264 2 O 0.002495 0.009662 3 H 0.001344 -0.000729 4 C -0.055081 0.032260 5 C 0.036707 -0.016196 6 C 0.030714 -0.012417 7 C 0.000859 0.000349 8 C -0.010388 -0.000382 9 C -0.035628 0.012346 10 H 0.000073 0.000083 11 H -0.000001 -0.000001 12 H -0.000001 -0.000001 13 H 0.000056 0.000037 14 H -0.000971 -0.000139 15 C 0.077960 -0.037990 16 C 0.008205 0.011236 17 C 0.002652 0.003781 18 C 0.001017 -0.000212 19 C -0.001521 0.018659 20 C 0.018964 -0.004732 21 H -0.000565 0.000195 22 H -0.000002 -0.000021 23 H 0.000000 0.000002 24 H -0.000003 -0.000001 25 H -0.000294 -0.000108 26 C 0.274419 0.402684 27 C 0.038570 -0.117055 28 C 0.003460 -0.005225 29 C 0.000912 0.004578 30 H 0.000021 0.000002 31 H -0.000042 0.000077 32 H 0.000027 -0.000045 33 O 0.005440 -0.001800 34 C -0.028166 0.000139 35 C 0.010663 -0.007332 36 O -0.000580 0.003820 37 H -0.000217 -0.000138 38 H -0.000002 0.000124 39 H 0.001788 -0.000458 40 H 0.000930 -0.000027 41 H 0.011760 -0.008407 42 H -0.006731 0.007337 43 H 0.655354 -0.044076 44 H -0.044076 0.557004 Mulliken charges: 1 1 C 0.968127 2 O -0.491976 3 H 0.274156 4 C 0.759697 5 C -0.319290 6 C -0.201115 7 C -0.166704 8 C -0.369160 9 C -0.417868 10 H 0.112081 11 H 0.080663 12 H 0.080346 13 H 0.078274 14 H 0.090065 15 C 0.411121 16 C -0.283166 17 C -0.270103 18 C -0.096948 19 C -0.215472 20 C -0.202605 21 H 0.086443 22 H 0.074772 23 H 0.074644 24 H 0.075641 25 H 0.102617 26 C 0.074570 27 C -0.610527 28 C -0.183238 29 C -0.394921 30 H 0.131135 31 H 0.142185 32 H 0.140643 33 O -0.311018 34 C 0.119069 35 C 0.042436 36 O -0.319679 37 H 0.104958 38 H 0.105728 39 H 0.089870 40 H 0.108826 41 H 0.135930 42 H 0.151506 43 H 0.099436 44 H 0.138853 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.968127 2 O -0.217820 4 C 0.759697 5 C -0.229225 6 C -0.122841 7 C -0.086357 8 C -0.288497 9 C -0.305787 15 C 0.411121 16 C -0.180549 17 C -0.194462 18 C -0.022305 19 C -0.140700 20 C -0.116162 26 C 0.312859 27 C -0.323092 28 C -0.183238 29 C 0.019042 33 O -0.311018 34 C 0.317765 35 C 0.253121 36 O -0.319679 Electronic spatial extent (au): = 7158.8864 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3988 Y= -1.6585 Z= 0.7991 Tot= 2.3121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.8437 YY= -120.7697 ZZ= -134.5737 XY= 0.0821 XZ= -1.7079 YZ= -3.9399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1146 YY= 6.9593 ZZ= -6.8447 XY= 0.0821 XZ= -1.7079 YZ= -3.9399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4142 YYY= -7.7666 ZZZ= -4.1654 XYY= -17.2764 XXY= -34.8027 XXZ= -2.8899 XZZ= 5.3782 YZZ= -0.0970 YYZ= 8.8664 XYZ= 12.5122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5605.3861 YYYY= -2996.9565 ZZZZ= -816.8975 XXXY= -27.8418 XXXZ= -87.6656 YYYX= 59.0783 YYYZ= -31.3649 ZZZX= -10.8541 ZZZY= 8.1053 XXYY= -1410.5302 XXZZ= -1152.4040 YYZZ= -637.2623 XXYZ= -46.3659 YYXZ= 33.5357 ZZXY= 19.5039 N-N= 1.846682250584D+03 E-N=-5.938233916922D+03 KE= 9.606370581117D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001436110 0.005452813 -0.006923348 2 8 -0.031305088 -0.003059447 0.010422196 3 1 0.019467305 0.000351289 0.008908132 4 6 -0.044850238 0.012207547 -0.000606559 5 6 -0.029723843 0.055191726 -0.021018401 6 6 0.034509443 0.044053810 -0.031020641 7 6 0.063716960 -0.005757564 -0.013469011 8 6 0.030222598 -0.052022735 0.021507713 9 6 -0.027371318 -0.050345722 0.033491323 10 1 0.003726459 0.007712095 -0.007114090 11 1 -0.006235347 0.008974136 -0.003578674 12 1 -0.011783659 0.000943551 0.001853736 13 1 -0.007143335 -0.008245737 0.005733528 14 1 0.001459417 -0.010427818 0.003879941 15 6 0.021014540 0.031533105 0.020426110 16 6 -0.012545803 0.017733062 0.063944547 17 6 -0.041557026 -0.029423979 0.034715104 18 6 -0.034552538 -0.052398028 -0.023640595 19 6 0.009525970 -0.018104150 -0.061431193 20 6 0.041908614 0.031006524 -0.038679810 21 1 -0.005780881 -0.005054304 0.007294456 22 1 -0.001003359 0.004342434 0.011038627 23 1 0.006535492 0.009193704 0.003885421 24 1 0.007642458 0.005805759 -0.005705653 25 1 0.006609464 -0.001104249 -0.010241258 26 6 0.001445273 0.023278919 -0.010167426 27 6 0.006533714 -0.098812701 -0.029527921 28 6 -0.025241670 0.053168586 0.034068135 29 6 -0.018591367 0.003606038 0.001462974 30 1 0.011231873 -0.009287205 0.000707837 31 1 0.005958018 0.011810327 0.006454000 32 1 0.004882314 0.002611429 -0.012892943 33 8 -0.011746069 0.040256087 0.016936446 34 6 0.008545048 0.013738886 0.002014893 35 6 0.003976199 0.019415252 -0.011271897 36 8 0.008155441 -0.021163410 -0.003384647 37 1 -0.009201737 -0.003558861 0.010388869 38 1 0.011902704 -0.005861476 -0.001333848 39 1 -0.011362140 0.013311691 -0.002310906 40 1 -0.000948650 -0.014202922 -0.006018905 41 1 0.022912972 -0.024259099 0.009777247 42 1 -0.000862473 0.011678577 -0.014885402 43 1 -0.002539291 -0.013903263 -0.005656435 44 1 0.001027441 -0.000384677 0.011968327 ------------------------------------------------------------------- Cartesian Forces: Max 0.098812701 RMS 0.023461956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082444438 RMS 0.014936547 Search for a local minimum. Step number 1 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00238 0.00244 0.00376 0.00389 Eigenvalues --- 0.00991 0.01436 0.01583 0.01652 0.01797 Eigenvalues --- 0.01798 0.02732 0.02801 0.02802 0.02818 Eigenvalues --- 0.02818 0.02823 0.02828 0.02844 0.02844 Eigenvalues --- 0.02857 0.02862 0.02865 0.02866 0.02866 Eigenvalues --- 0.02870 0.02873 0.02881 0.03313 0.04746 Eigenvalues --- 0.04765 0.04944 0.05021 0.05124 0.05309 Eigenvalues --- 0.05326 0.05396 0.05703 0.06097 0.06785 Eigenvalues --- 0.07917 0.08123 0.08529 0.09579 0.10539 Eigenvalues --- 0.10580 0.11002 0.11152 0.11854 0.12360 Eigenvalues --- 0.14053 0.14626 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17020 0.18054 0.19436 0.21918 Eigenvalues --- 0.21997 0.21999 0.22000 0.22000 0.22009 Eigenvalues --- 0.22013 0.23458 0.23464 0.24959 0.24984 Eigenvalues --- 0.28020 0.28515 0.28527 0.28565 0.29469 Eigenvalues --- 0.29560 0.31733 0.31775 0.31999 0.32005 Eigenvalues --- 0.32062 0.32078 0.32154 0.32158 0.32165 Eigenvalues --- 0.32214 0.32316 0.33148 0.33197 0.33210 Eigenvalues --- 0.33232 0.33299 0.33316 0.33346 0.33360 Eigenvalues --- 0.33500 0.33602 0.37794 0.39111 0.40563 Eigenvalues --- 0.42390 0.42565 0.43277 0.49834 0.49841 Eigenvalues --- 0.50204 0.50231 0.55893 0.55934 0.56417 Eigenvalues --- 0.56502 0.56643 0.56688 0.56951 0.57080 Eigenvalues --- 0.59777 RFO step: Lambda=-1.12822205D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.06459552 RMS(Int)= 0.00143200 Iteration 2 RMS(Cart)= 0.00224443 RMS(Int)= 0.00024340 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00024339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68211 0.01933 0.00000 0.02394 0.02394 2.70604 R2 2.89035 0.00873 0.00000 0.01428 0.01428 2.90463 R3 2.88848 0.00559 0.00000 0.00913 0.00913 2.89762 R4 2.92096 -0.00037 0.00000 -0.00062 -0.00062 2.92033 R5 1.77817 0.02128 0.00000 0.01997 0.01997 1.79813 R6 2.54484 0.05112 0.00000 0.05078 0.05078 2.59562 R7 2.54471 0.05621 0.00000 0.05588 0.05589 2.60059 R8 2.53767 0.05397 0.00000 0.05298 0.05298 2.59065 R9 2.08007 -0.01064 0.00000 -0.01581 -0.01581 2.06426 R10 2.53389 0.05327 0.00000 0.05203 0.05203 2.58592 R11 2.08793 -0.01226 0.00000 -0.01840 -0.01840 2.06953 R12 2.53409 0.05495 0.00000 0.05375 0.05375 2.58784 R13 2.08645 -0.01196 0.00000 -0.01791 -0.01791 2.06854 R14 2.53547 0.05171 0.00000 0.05067 0.05068 2.58615 R15 2.08529 -0.01147 0.00000 -0.01715 -0.01715 2.06814 R16 2.08499 -0.01093 0.00000 -0.01635 -0.01635 2.06865 R17 2.54487 0.05014 0.00000 0.04967 0.04966 2.59454 R18 2.54548 0.05209 0.00000 0.05165 0.05164 2.59713 R19 2.53733 0.05321 0.00000 0.05228 0.05228 2.58961 R20 2.08182 -0.01121 0.00000 -0.01669 -0.01669 2.06513 R21 2.53230 0.05532 0.00000 0.05409 0.05410 2.58640 R22 2.08448 -0.01113 0.00000 -0.01662 -0.01662 2.06786 R23 2.53265 0.05503 0.00000 0.05382 0.05383 2.58648 R24 2.08707 -0.01191 0.00000 -0.01786 -0.01786 2.06921 R25 2.53669 0.05179 0.00000 0.05079 0.05079 2.58747 R26 2.08684 -0.01185 0.00000 -0.01776 -0.01776 2.06908 R27 2.08425 -0.01049 0.00000 -0.01566 -0.01566 2.06858 R28 2.90919 -0.00650 0.00000 -0.01087 -0.01087 2.89832 R29 2.10556 -0.01416 0.00000 -0.02173 -0.02173 2.08383 R30 2.10454 -0.01188 0.00000 -0.01821 -0.01821 2.08634 R31 2.70796 0.08244 0.00000 0.10602 0.10602 2.81398 R32 2.10730 -0.00191 0.00000 -0.00294 -0.00294 2.10436 R33 2.10544 -0.01726 0.00000 -0.02649 -0.02649 2.07894 R34 2.91000 -0.00639 0.00000 -0.01070 -0.01070 2.89930 R35 2.68752 0.03879 0.00000 0.05031 0.05005 2.73758 R36 2.69727 0.00120 0.00000 0.00261 0.00241 2.69968 R37 2.10563 -0.01421 0.00000 -0.02181 -0.02181 2.08383 R38 2.10701 -0.01458 0.00000 -0.02242 -0.02242 2.08459 R39 2.10270 -0.01354 0.00000 -0.02071 -0.02071 2.08199 R40 2.65986 0.01206 0.00000 0.01348 0.01357 2.67343 R41 2.87439 -0.00320 0.00000 -0.00621 -0.00599 2.86840 R42 2.11335 -0.01588 0.00000 -0.02461 -0.02461 2.08874 R43 2.10845 -0.01542 0.00000 -0.02376 -0.02376 2.08469 R44 2.67193 0.01196 0.00000 0.01354 0.01367 2.68560 R45 2.10835 -0.01424 0.00000 -0.02194 -0.02194 2.08641 R46 2.11257 -0.01283 0.00000 -0.01986 -0.01986 2.09271 A1 1.82711 0.01033 0.00000 0.02942 0.02948 1.85659 A2 1.93964 -0.00751 0.00000 -0.01861 -0.01865 1.92099 A3 1.86359 -0.00052 0.00000 -0.00106 -0.00092 1.86267 A4 1.91736 0.00073 0.00000 0.00196 0.00202 1.91937 A5 2.00121 -0.00981 0.00000 -0.02264 -0.02262 1.97860 A6 1.91297 0.00639 0.00000 0.01041 0.01036 1.92334 A7 1.89041 0.00416 0.00000 0.01017 0.01017 1.90058 A8 2.16798 -0.00372 0.00000 -0.00675 -0.00675 2.16123 A9 2.06410 0.00109 0.00000 0.00211 0.00211 2.06621 A10 2.04976 0.00265 0.00000 0.00477 0.00477 2.05453 A11 2.11844 -0.00144 0.00000 -0.00308 -0.00309 2.11535 A12 2.12080 -0.00285 0.00000 -0.00718 -0.00718 2.11362 A13 2.04382 0.00430 0.00000 0.01030 0.01030 2.05412 A14 2.09998 0.00008 0.00000 0.00019 0.00018 2.10016 A15 2.09615 -0.00131 0.00000 -0.00318 -0.00318 2.09296 A16 2.08700 0.00123 0.00000 0.00301 0.00301 2.09001 A17 2.07876 0.00066 0.00000 0.00161 0.00161 2.08037 A18 2.10134 -0.00023 0.00000 -0.00056 -0.00056 2.10078 A19 2.10306 -0.00043 0.00000 -0.00105 -0.00105 2.10202 A20 2.09683 -0.00016 0.00000 0.00002 0.00002 2.09685 A21 2.09248 0.00092 0.00000 0.00206 0.00205 2.09453 A22 2.09379 -0.00075 0.00000 -0.00203 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0.00000 0.00293 0.00280 1.92487 A79 1.89271 -0.00154 0.00000 -0.00238 -0.00233 1.89038 A80 1.91627 -0.00062 0.00000 -0.00356 -0.00354 1.91273 A81 1.88670 0.00775 0.00000 0.01729 0.01680 1.90350 D1 0.08402 -0.00290 0.00000 -0.00611 -0.00599 0.07803 D2 2.15292 0.00016 0.00000 0.00389 0.00379 2.15671 D3 -2.04481 0.00334 0.00000 0.00533 0.00531 -2.03950 D4 -2.02837 -0.00129 0.00000 -0.00366 -0.00353 -2.03189 D5 1.05601 -0.00068 0.00000 -0.00081 -0.00068 1.05533 D6 2.17088 0.00138 0.00000 0.00071 0.00068 2.17156 D7 -1.02793 0.00199 0.00000 0.00356 0.00353 -1.02440 D8 0.00768 -0.00040 0.00000 0.00217 0.00208 0.00976 D9 3.09206 0.00021 0.00000 0.00503 0.00492 3.09698 D10 0.36451 -0.00487 0.00000 -0.01962 -0.01960 0.34491 D11 -2.81257 -0.00459 0.00000 -0.01840 -0.01838 -2.83095 D12 2.37821 0.00379 0.00000 0.00660 0.00659 2.38480 D13 -0.79887 0.00407 0.00000 0.00783 0.00781 -0.79106 D14 -1.69123 -0.00366 0.00000 -0.01353 -0.01354 -1.70477 D15 1.41487 -0.00338 0.00000 -0.01231 -0.01232 1.40255 D16 -1.11266 0.00468 0.00000 0.01695 0.01696 -1.09570 D17 0.99455 0.00587 0.00000 0.02027 0.02031 1.01486 D18 3.04474 0.00400 0.00000 0.01363 0.01365 3.05839 D19 -3.12768 -0.00228 0.00000 -0.00607 -0.00610 -3.13379 D20 -1.02048 -0.00109 0.00000 -0.00275 -0.00275 -1.02323 D21 1.02972 -0.00296 0.00000 -0.00939 -0.00941 1.02031 D22 0.98997 -0.00107 0.00000 -0.00019 -0.00021 0.98976 D23 3.09717 0.00012 0.00000 0.00313 0.00314 3.10032 D24 -1.13582 -0.00175 0.00000 -0.00351 -0.00352 -1.13933 D25 3.08658 0.00032 0.00000 0.00145 0.00144 3.08801 D26 -0.03751 -0.00020 0.00000 -0.00084 -0.00083 -0.03834 D27 0.00177 -0.00024 0.00000 -0.00131 -0.00131 0.00045 D28 -3.12232 -0.00076 0.00000 -0.00359 -0.00358 -3.12590 D29 -3.09387 0.00010 0.00000 0.00007 0.00007 -3.09380 D30 0.03620 0.00068 0.00000 0.00281 0.00280 0.03900 D31 -0.00558 0.00045 0.00000 0.00235 0.00236 -0.00322 D32 3.12448 0.00104 0.00000 0.00509 0.00509 3.12958 D33 -0.00104 0.00007 0.00000 0.00034 0.00034 -0.00069 D34 -3.13032 -0.00029 0.00000 -0.00132 -0.00132 -3.13164 D35 3.12379 0.00049 0.00000 0.00237 0.00237 3.12616 D36 -0.00549 0.00014 0.00000 0.00070 0.00071 -0.00478 D37 0.00395 -0.00009 0.00000 -0.00034 -0.00034 0.00361 D38 -3.13088 -0.00036 0.00000 -0.00171 -0.00171 -3.13259 D39 3.13330 0.00025 0.00000 0.00127 0.00128 3.13457 D40 -0.00153 -0.00003 0.00000 -0.00010 -0.00009 -0.00163 D41 -0.00768 0.00029 0.00000 0.00135 0.00135 -0.00633 D42 -3.13479 -0.00045 0.00000 -0.00222 -0.00223 -3.13702 D43 3.12714 0.00057 0.00000 0.00272 0.00272 3.12987 D44 0.00003 -0.00017 0.00000 -0.00085 -0.00085 -0.00082 D45 0.00867 -0.00050 0.00000 -0.00244 -0.00244 0.00624 D46 -3.12155 -0.00105 0.00000 -0.00510 -0.00511 -3.12665 D47 3.13578 0.00026 0.00000 0.00117 0.00117 3.13694 D48 0.00556 -0.00030 0.00000 -0.00149 -0.00150 0.00406 D49 3.13893 -0.00058 0.00000 -0.00265 -0.00265 3.13628 D50 0.00374 -0.00110 0.00000 -0.00510 -0.00509 -0.00135 D51 0.03165 -0.00074 0.00000 -0.00365 -0.00365 0.02800 D52 -3.10354 -0.00126 0.00000 -0.00610 -0.00609 -3.10963 D53 -3.14011 0.00081 0.00000 0.00369 0.00369 -3.13642 D54 0.00307 0.00068 0.00000 0.00311 0.00311 0.00619 D55 -0.03260 0.00093 0.00000 0.00461 0.00462 -0.02798 D56 3.11059 0.00080 0.00000 0.00403 0.00404 3.11463 D57 -0.00892 0.00014 0.00000 0.00056 0.00055 -0.00837 D58 3.13524 0.00003 0.00000 0.00010 0.00009 3.13534 D59 3.12647 0.00061 0.00000 0.00285 0.00286 3.12934 D60 -0.01254 0.00051 0.00000 0.00240 0.00241 -0.01014 D61 -0.01388 0.00039 0.00000 0.00183 0.00183 -0.01205 D62 3.13876 -0.00009 0.00000 -0.00043 -0.00043 3.13833 D63 3.12515 0.00049 0.00000 0.00228 0.00228 3.12742 D64 -0.00540 0.00000 0.00000 0.00002 0.00002 -0.00538 D65 0.01293 -0.00019 0.00000 -0.00085 -0.00084 0.01208 D66 -3.12781 -0.00048 0.00000 -0.00216 -0.00216 -3.12997 D67 -3.13975 0.00031 0.00000 0.00144 0.00144 -3.13832 D68 0.00269 0.00002 0.00000 0.00012 0.00012 0.00282 D69 0.01086 -0.00056 0.00000 -0.00258 -0.00257 0.00829 D70 -3.13230 -0.00044 0.00000 -0.00201 -0.00200 -3.13430 D71 -3.13159 -0.00028 0.00000 -0.00125 -0.00125 -3.13284 D72 0.00843 -0.00015 0.00000 -0.00069 -0.00068 0.00775 D73 -3.05915 -0.01039 0.00000 -0.03918 -0.03930 -3.09845 D74 -1.22224 0.01025 0.00000 0.03993 0.03990 -1.18235 D75 0.79724 0.00059 0.00000 0.00672 0.00683 0.80407 D76 1.12004 -0.00800 0.00000 -0.03118 -0.03123 1.08881 D77 2.95695 0.01263 0.00000 0.04793 0.04796 3.00491 D78 -1.30676 0.00297 0.00000 0.01473 0.01489 -1.29187 D79 -0.91753 -0.01065 0.00000 -0.03976 -0.03990 -0.95742 D80 0.91938 0.00999 0.00000 0.03935 0.03930 0.95868 D81 2.93886 0.00033 0.00000 0.00614 0.00623 2.94509 D82 2.94435 0.00027 0.00000 0.00085 0.00024 2.94459 D83 -1.33364 -0.00018 0.00000 0.01130 0.01208 -1.32156 D84 0.69421 0.00499 0.00000 0.03944 0.03825 0.73245 D85 0.95547 0.00286 0.00000 -0.00727 -0.00743 0.94804 D86 2.96067 0.00242 0.00000 0.00318 0.00441 2.96508 D87 -1.29468 0.00758 0.00000 0.03132 0.03058 -1.26410 D88 -0.92385 -0.00577 0.00000 -0.03423 -0.03427 -0.95812 D89 1.08135 -0.00622 0.00000 -0.02378 -0.02243 1.05892 D90 3.10919 -0.00106 0.00000 0.00436 0.00374 3.11293 D91 3.04731 0.01715 0.00000 0.05606 0.05607 3.10337 D92 -1.14018 0.01674 0.00000 0.05442 0.05443 -1.08576 D93 0.96364 0.01675 0.00000 0.05447 0.05447 1.01810 D94 1.14595 -0.01512 0.00000 -0.04786 -0.04763 1.09833 D95 -3.04153 -0.01553 0.00000 -0.04950 -0.04927 -3.09080 D96 -0.93772 -0.01552 0.00000 -0.04945 -0.04923 -0.98694 D97 -0.86503 -0.00217 0.00000 -0.01044 -0.01067 -0.87570 D98 1.23067 -0.00258 0.00000 -0.01208 -0.01231 1.21836 D99 -2.94870 -0.00257 0.00000 -0.01203 -0.01227 -2.96097 D100 1.72953 -0.00682 0.00000 -0.00915 -0.00815 1.72138 D101 -2.54966 0.00351 0.00000 0.03056 0.03002 -2.51964 D102 -0.50239 0.00305 0.00000 0.01122 0.01093 -0.49146 D103 -1.90408 -0.02274 0.00000 -0.08435 -0.08433 -1.98841 D104 2.12726 -0.01371 0.00000 -0.04460 -0.04516 2.08210 D105 0.07626 0.00304 0.00000 0.00254 0.00285 0.07911 D106 0.68928 -0.00423 0.00000 -0.01402 -0.01412 0.67516 D107 -1.38144 -0.00081 0.00000 -0.00495 -0.00503 -1.38647 D108 2.78570 -0.00034 0.00000 -0.00427 -0.00434 2.78136 D109 -0.62750 0.00433 0.00000 0.01696 0.01689 -0.61061 D110 -2.71373 0.00105 0.00000 0.00768 0.00761 -2.70612 D111 1.39604 0.00285 0.00000 0.01319 0.01314 1.40918 D112 1.40565 0.00577 0.00000 0.02337 0.02331 1.42896 D113 -0.68058 0.00249 0.00000 0.01410 0.01404 -0.66655 D114 -2.85400 0.00429 0.00000 0.01961 0.01957 -2.83443 D115 -2.67488 0.00164 0.00000 0.00820 0.00817 -2.66671 D116 1.52208 -0.00164 0.00000 -0.00107 -0.00111 1.52097 D117 -0.65134 0.00016 0.00000 0.00443 0.00443 -0.64691 D118 0.33870 -0.00490 0.00000 -0.01194 -0.01218 0.32652 D119 2.47207 -0.00015 0.00000 -0.00092 -0.00105 2.47102 D120 -1.71392 -0.00197 0.00000 -0.00500 -0.00515 -1.71907 Item Value Threshold Converged? Maximum Force 0.082444 0.000450 NO RMS Force 0.014937 0.000300 NO Maximum Displacement 0.310021 0.001800 NO RMS Displacement 0.064327 0.001200 NO Predicted change in Energy=-5.776641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011775 -0.034291 0.019017 2 8 0 -0.042963 -0.049438 1.450572 3 1 0 0.850353 -0.047774 1.778288 4 6 0 1.468173 -0.136616 -0.383280 5 6 0 2.146165 0.847098 -1.060962 6 6 0 3.483220 0.726005 -1.338492 7 6 0 4.173425 -0.386793 -0.941204 8 6 0 3.511383 -1.378377 -0.267564 9 6 0 2.177283 -1.248994 0.008680 10 1 0 1.673394 -2.048748 0.560782 11 1 0 4.051318 -2.272151 0.060129 12 1 0 5.242869 -0.480306 -1.155101 13 1 0 4.005118 1.527473 -1.871985 14 1 0 1.641043 1.759804 -1.385104 15 6 0 -0.789699 -1.233060 -0.536823 16 6 0 -1.713280 -1.900415 0.229126 17 6 0 -2.411969 -2.967710 -0.271477 18 6 0 -2.204991 -3.383269 -1.559001 19 6 0 -1.304832 -2.712868 -2.342348 20 6 0 -0.610548 -1.647369 -1.834923 21 1 0 0.098372 -1.124167 -2.484492 22 1 0 -1.139717 -3.030249 -3.377161 23 1 0 -2.760588 -4.237891 -1.958895 24 1 0 -3.138867 -3.487633 0.359958 25 1 0 -1.910213 -1.586386 1.257164 26 6 0 -0.678008 1.287065 -0.426327 27 6 0 -2.152586 1.408270 -0.022308 28 6 0 -3.017538 2.564769 -0.385312 29 6 0 -4.480379 2.228203 -0.067936 30 1 0 -5.135469 3.086265 -0.292799 31 1 0 -4.826101 1.368067 -0.665862 32 1 0 -4.614029 1.981202 0.997412 33 8 0 -2.626399 3.652854 0.487445 34 6 0 -1.748064 4.469291 -0.263148 35 6 0 -2.406613 4.426001 -1.630054 36 8 0 -2.931103 3.107246 -1.704091 37 1 0 -1.720143 4.612910 -2.474337 38 1 0 -3.252219 5.139713 -1.674009 39 1 0 -0.738603 4.019446 -0.281887 40 1 0 -1.702661 5.478708 0.179570 41 1 0 -2.698805 0.643997 -0.620292 42 1 0 -2.301887 1.114427 1.027288 43 1 0 -0.111130 2.115031 0.030955 44 1 0 -0.604716 1.391529 -1.522968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431975 0.000000 3 H 1.959204 0.951532 0.000000 4 C 1.537062 2.377845 2.249883 0.000000 5 C 2.569029 3.450197 3.246731 1.373542 0.000000 6 C 3.825686 4.562253 4.152714 2.391015 1.370913 7 C 4.308385 4.859252 4.307364 2.773492 2.376261 8 C 3.781711 4.165507 3.610692 2.393756 2.728744 9 C 2.503515 2.906455 2.516980 1.376174 2.353446 10 H 2.681667 2.781159 2.482663 2.142340 3.352535 11 H 4.638796 4.861781 4.259824 3.380793 3.823110 12 H 5.402663 5.908908 5.299628 3.868095 3.370525 13 H 4.706424 5.469277 5.075278 3.379574 2.139247 14 H 2.814630 3.761687 3.728213 2.151730 1.092359 15 C 1.533352 2.430703 3.074802 2.514707 3.636080 16 C 2.534104 2.776330 3.521987 3.688859 4.910038 17 C 3.801350 4.134484 4.834285 4.804488 5.996052 18 C 4.303020 4.984609 5.621223 5.041350 6.089057 19 C 3.797738 4.803376 5.359775 4.261993 5.121005 20 C 2.529356 3.697299 4.212865 2.951394 3.797480 21 H 2.732676 4.081635 4.460425 2.695682 3.178959 22 H 4.667123 5.778850 6.279664 4.912996 5.585304 23 H 5.397996 6.045915 6.675516 6.097987 7.123176 24 H 4.671243 4.753446 5.455104 5.745132 6.981438 25 H 2.747011 2.426157 3.203064 4.025716 5.267804 26 C 1.545374 2.390036 2.996332 2.575813 2.927846 27 C 2.581814 2.957161 3.792078 3.953084 4.457912 28 C 3.994146 4.364933 5.144620 5.236324 5.483678 29 C 5.009477 5.213845 6.083199 6.409141 6.841392 30 H 6.007274 6.229414 7.066941 7.348689 7.656770 31 H 5.060968 5.419135 6.340394 6.477793 7.002857 32 H 5.118614 5.022300 5.880984 6.586703 7.157047 33 O 4.544307 4.616137 5.239153 5.646571 5.748669 34 C 4.834933 5.124755 5.596705 5.618985 5.377900 35 C 5.324367 5.925086 6.499175 6.114399 5.818951 36 O 4.621778 5.315816 6.031626 5.623238 5.594688 37 H 5.543628 6.321023 6.812800 6.090638 5.579185 38 H 6.335388 6.854898 7.460527 7.196369 6.924227 39 H 4.129360 4.476734 4.828186 4.706697 4.358054 40 H 5.768712 5.910198 6.294107 6.473241 6.148511 41 H 2.844103 3.438434 4.339153 4.246085 4.869207 42 H 2.753321 2.576139 3.442576 4.215230 4.921119 43 H 2.151650 2.589379 2.941996 2.781312 2.809860 44 H 2.182261 3.351700 3.884213 2.816200 2.842042 6 7 8 9 10 6 C 0.000000 7 C 1.368408 0.000000 8 C 2.361377 1.369426 0.000000 9 C 2.724145 2.372816 1.368530 0.000000 10 H 3.818634 3.356816 2.124561 1.094681 0.000000 11 H 3.356756 2.138259 1.094415 2.135768 2.440304 12 H 2.141304 1.094626 2.142964 3.367950 4.259744 13 H 1.095146 2.135205 3.355877 3.819248 4.913721 14 H 2.112943 3.349312 3.820373 3.359026 4.276983 15 C 4.768484 5.050969 4.311951 3.016754 2.817252 16 C 6.029853 6.189833 5.274120 3.950877 3.406106 17 C 7.038132 7.104723 6.132871 4.908534 4.269349 18 C 7.020719 7.074230 6.193895 5.120261 4.616957 19 C 5.979884 6.114338 5.411240 4.449200 4.211775 20 C 4.757971 5.027344 4.418064 3.365944 3.334201 21 H 4.024133 4.419447 4.077749 3.248593 3.550949 22 H 6.295805 6.414922 5.833610 5.063524 4.938049 23 H 8.000644 7.996699 7.097538 6.098149 5.549893 24 H 8.030661 8.048469 7.004897 5.778958 5.026786 25 H 6.416674 6.578944 5.635758 4.287210 3.679805 26 C 4.296818 5.157839 4.967976 3.843633 4.198943 27 C 5.827533 6.639657 6.317128 5.080333 5.189325 28 C 6.822716 7.792990 7.628177 6.456484 6.647140 29 C 8.203037 9.082353 8.770150 7.511407 7.520407 30 H 8.997005 9.956810 9.731481 8.506568 8.570739 31 H 8.361189 9.173157 8.787220 7.506757 7.444643 32 H 8.520411 9.305106 8.883089 7.585096 7.480831 33 O 7.016262 8.037251 7.972183 6.879876 7.141559 34 C 6.521878 7.688001 7.864924 6.941256 7.407433 35 C 6.961688 8.181344 8.400586 7.476838 7.960439 36 O 6.851825 7.953906 7.980604 6.928637 7.274291 37 H 6.593418 7.879193 8.254347 7.464397 8.068812 38 H 8.059748 9.285444 9.497890 8.551404 8.996106 39 H 5.457743 6.631566 6.870159 6.028539 6.584133 40 H 7.196253 8.377865 8.625880 7.768214 8.258672 41 H 6.224144 6.956512 6.540707 5.268325 5.268959 42 H 6.262208 6.932409 6.456379 5.165877 5.101584 43 H 4.089514 5.055851 5.041390 4.068660 4.560953 44 H 4.145862 5.131424 5.117684 4.130112 4.622478 11 12 13 14 15 11 H 0.000000 12 H 2.471292 0.000000 13 H 4.262904 2.465184 0.000000 14 H 4.914752 4.247840 2.424847 0.000000 15 C 4.987134 6.110710 5.691526 3.947825 0.000000 16 C 5.779043 7.233313 6.990363 5.220578 1.372970 17 C 6.509059 8.097192 7.996706 6.325857 2.389808 18 C 6.557253 8.003808 7.923308 6.424439 2.769711 19 C 5.886805 7.018994 6.811557 5.440523 2.390631 20 C 5.070954 6.007220 5.602265 4.108629 1.374340 21 H 4.839292 5.352353 4.761200 3.450475 2.143349 22 H 6.271883 7.223376 7.036172 5.886045 3.379337 23 H 7.371747 8.878111 8.889419 7.461631 3.864674 24 H 7.298360 9.032880 9.009406 7.309472 3.377264 25 H 6.119070 7.629484 7.380978 5.548872 2.144477 26 C 5.938954 6.221856 4.907076 2.553572 2.525018 27 C 7.213925 7.716392 6.430617 4.046283 3.016423 28 C 8.576884 8.837386 7.252853 4.832176 4.405647 29 C 9.646732 10.151823 8.703406 6.279024 5.081468 30 H 10.641157 11.007901 9.406061 6.990976 6.132034 31 H 9.622204 10.248902 8.914627 6.518797 4.803650 32 H 9.698337 10.385123 9.095549 6.697113 5.225980 33 O 8.937572 9.039157 7.352631 5.030024 5.319281 34 C 8.898561 8.612040 6.658960 4.481758 5.788797 35 C 9.456575 9.100110 7.040616 4.853052 5.986195 36 O 8.989137 8.943474 7.115829 4.777224 4.978592 37 H 9.334739 8.727243 6.531567 4.541389 6.228567 38 H 10.549153 10.199040 8.109033 5.954097 6.925997 39 H 7.914829 7.535800 5.589386 3.462049 5.258938 40 H 9.653929 9.248329 7.238776 5.240115 6.811354 41 H 7.384514 8.038673 6.876762 4.545794 2.678618 42 H 7.264126 8.014321 6.953755 4.667209 3.200602 43 H 6.047659 6.066944 4.572735 2.280683 3.463024 44 H 6.132487 6.150882 4.625026 2.279927 2.809834 16 17 18 19 20 16 C 0.000000 17 C 1.370361 0.000000 18 C 2.374454 1.368666 0.000000 19 C 2.727525 2.362034 1.368706 0.000000 20 C 2.353795 2.726313 2.373126 1.369232 0.000000 21 H 3.353860 3.820721 3.356421 2.124420 1.094646 22 H 3.822409 3.356756 2.136619 1.094911 2.137960 23 H 3.368692 2.140625 1.094981 2.142885 3.368804 24 H 2.137446 1.094263 2.136684 3.356547 3.820533 25 H 1.092822 2.120510 3.353575 3.819940 3.354677 26 C 3.414885 4.597142 5.042484 4.479232 3.255703 27 C 3.347179 4.390736 5.032197 4.804691 3.873033 28 C 4.692173 5.566686 6.116937 5.883605 5.063307 29 C 4.979013 5.596182 6.236126 6.298511 5.754815 30 H 6.070483 6.638413 7.214280 7.245991 6.727582 31 H 4.601481 4.978206 5.499373 5.644819 5.313233 32 H 4.906278 5.563352 6.412196 6.643726 6.100534 33 O 5.633766 6.667369 7.339792 7.090606 6.127758 34 C 6.388795 7.466581 7.971870 7.490190 6.417006 35 C 6.630294 7.517494 7.812195 7.258425 6.336690 36 O 5.504279 6.263144 6.532616 6.076665 5.292302 37 H 7.052104 7.924457 8.062989 7.338728 6.389925 38 H 7.453433 8.270636 8.587848 8.118007 7.284834 39 H 6.021287 7.184749 7.653855 7.063298 5.877170 40 H 7.379298 8.488141 9.044866 8.580225 7.485444 41 H 2.857762 3.639831 4.164600 4.022087 3.329640 42 H 3.173767 4.285178 5.189176 5.195841 4.322083 43 H 4.327813 5.587448 6.094547 5.510545 4.229252 44 H 3.890456 4.882147 5.035958 4.243539 3.054874 21 22 23 24 25 21 H 0.000000 22 H 2.441899 0.000000 23 H 4.259717 2.469231 0.000000 24 H 4.914936 4.262847 2.466386 0.000000 25 H 4.271775 4.914812 4.254016 2.435018 0.000000 26 C 3.263870 5.249743 6.100086 5.428795 3.550943 27 C 4.188365 5.655209 5.999931 5.008866 3.265541 28 C 5.265330 6.616766 6.987014 6.099320 4.599563 29 C 6.167908 7.054241 6.952969 5.886724 4.786724 30 H 7.065717 7.930389 7.877766 6.901351 5.885434 31 H 5.811117 6.347106 6.112695 5.241840 4.574847 32 H 6.631267 7.504824 7.131067 5.700053 4.483946 33 O 6.251138 7.861887 8.262351 7.159988 5.343690 34 C 6.295274 8.143112 8.928370 8.101558 6.245708 35 C 6.148932 7.762285 8.677353 8.192798 6.688141 36 O 5.262281 6.608863 7.351533 6.913457 5.642821 37 H 6.018401 7.718151 8.926639 8.698551 7.238197 38 H 7.149793 8.608814 9.394803 8.864591 7.458764 39 H 5.657628 7.709722 8.665126 7.907558 5.930152 40 H 7.344311 9.239567 10.005226 9.082428 7.149814 41 H 3.798137 4.850893 5.062460 4.269064 3.020153 42 H 4.806781 6.158584 6.146137 4.724915 2.738730 43 H 4.106552 6.256768 7.165106 6.376933 4.294272 44 H 2.783449 4.824560 6.043855 5.811502 4.278018 26 27 28 29 30 26 C 0.000000 27 C 1.533722 0.000000 28 C 2.666010 1.489094 0.000000 29 C 3.933473 2.468399 1.534245 0.000000 30 H 4.808733 3.433136 2.183151 1.102714 0.000000 31 H 4.155793 2.750174 2.186710 1.103119 1.785242 32 H 4.242773 2.725212 2.191177 1.101743 1.776994 33 O 3.198150 2.350001 1.448663 2.403190 2.687979 34 C 3.361281 3.097014 2.292094 3.539228 3.658982 35 C 3.780205 3.428713 2.320948 3.401623 3.321114 36 O 3.165782 2.514160 1.428612 2.418673 2.617521 37 H 4.042479 4.058222 3.200335 4.369954 4.330612 38 H 4.798559 4.226225 2.888971 3.544678 3.109826 39 H 2.736867 2.980767 2.705611 4.153940 4.494816 40 H 4.357396 4.100202 3.246389 4.282846 4.210830 41 H 2.129503 1.113577 1.961166 2.447205 3.465438 42 H 2.186272 1.100130 2.147343 2.680641 3.695938 43 H 1.102717 2.160994 2.970312 4.371834 5.127582 44 H 1.104041 2.155960 2.914183 4.223495 4.991309 31 32 33 34 35 31 H 0.000000 32 H 1.785326 0.000000 33 O 3.374767 2.646726 0.000000 34 C 4.387947 3.999169 1.414720 0.000000 35 C 4.016783 4.213467 2.264920 1.517891 0.000000 36 O 2.773748 3.376142 2.278895 2.308910 1.421156 37 H 4.842165 5.230058 3.242709 2.216025 1.104078 38 H 4.209368 4.355136 2.697088 2.168520 1.107415 39 H 4.887217 4.561795 2.071240 1.105316 2.182910 40 H 5.231444 4.623579 2.069257 1.103169 2.208728 41 H 2.247608 2.841332 3.207109 3.957820 3.925373 42 H 3.050040 2.469452 2.615406 3.636902 4.247228 43 H 4.824361 4.607391 2.983264 2.882463 3.656334 44 H 4.307583 4.772277 3.639032 3.516676 3.530767 36 37 38 39 40 36 O 0.000000 37 H 2.080078 0.000000 38 H 2.057898 1.807015 0.000000 39 H 2.768001 2.474360 3.084034 0.000000 40 H 3.268192 2.791619 2.439632 1.808810 0.000000 41 H 2.701144 4.488600 4.650597 3.917981 5.000652 42 H 3.439138 4.983892 4.939945 3.549216 4.486050 43 H 3.456461 3.886492 4.682099 2.029382 3.724162 44 H 2.896302 3.539290 4.591402 2.909323 4.561705 41 42 43 44 41 H 0.000000 42 H 1.758797 0.000000 43 H 3.046987 2.606397 0.000000 44 H 2.399758 3.075871 1.783749 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.788821 -0.088260 -0.604004 2 8 0 0.733385 -0.094967 -2.034890 3 1 0 1.369293 -0.721129 -2.364972 4 6 0 1.943295 -1.023703 -0.210687 5 6 0 1.777126 -2.184601 0.504381 6 6 0 2.837270 -3.011341 0.772704 7 6 0 4.091728 -2.692796 0.328400 8 6 0 4.274992 -1.537091 -0.382997 9 6 0 3.211316 -0.718351 -0.649707 10 1 0 3.380641 0.192794 -1.232347 11 1 0 5.271838 -1.271533 -0.748402 12 1 0 4.937137 -3.356706 0.535076 13 1 0 2.679243 -3.936655 1.336766 14 1 0 0.792342 -2.487961 0.866901 15 6 0 1.068063 1.330940 -0.095020 16 6 0 0.835761 2.429816 -0.884673 17 6 0 1.080144 3.697718 -0.425772 18 6 0 1.555249 3.890975 0.843153 19 6 0 1.769017 2.806522 1.650385 20 6 0 1.522474 1.542771 1.184609 21 1 0 1.695100 0.693056 1.852767 22 1 0 2.138528 2.950677 2.670930 23 1 0 1.753709 4.903536 1.209643 24 1 0 0.892787 4.557951 -1.075623 25 1 0 0.445719 2.310211 -1.898488 26 6 0 -0.590498 -0.572957 -0.103276 27 6 0 -1.754141 0.345072 -0.497561 28 6 0 -3.166297 0.114459 -0.085207 29 6 0 -4.003463 1.358061 -0.411573 30 1 0 -5.062216 1.194940 -0.150017 31 1 0 -3.643220 2.235312 0.151923 32 1 0 -3.962309 1.599825 -1.485675 33 8 0 -3.658992 -0.966601 -0.914174 34 6 0 -3.562625 -2.142590 -0.133665 35 6 0 -3.968412 -1.619750 1.232339 36 8 0 -3.437536 -0.301655 1.254274 37 1 0 -3.574487 -2.205273 2.081441 38 1 0 -5.071170 -1.551980 1.307845 39 1 0 -2.521082 -2.512596 -0.136294 40 1 0 -4.238514 -2.916545 -0.535101 41 1 0 -1.605141 1.291200 0.070500 42 1 0 -1.691576 0.631959 -1.557781 43 1 0 -0.764159 -1.575576 -0.528225 44 1 0 -0.576226 -0.669089 0.996479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3649270 0.2071457 0.1530435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1826.1730872646 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.05D-06 NBF= 726 NBsUse= 721 1.00D-06 EigRej= 8.80D-07 NBFU= 721 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.003121 -0.001756 0.012689 Ang= -1.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.184133161 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003882681 0.002867421 -0.004410086 2 8 -0.017078722 -0.002574286 0.005080129 3 1 0.009459344 0.000363924 0.003652637 4 6 -0.019234393 0.005756414 0.000323977 5 6 -0.013354780 0.025231471 -0.009208902 6 6 0.015447951 0.018601267 -0.013117516 7 6 0.027339957 -0.001625435 -0.006502548 8 6 0.013740332 -0.021992794 0.009443664 9 6 -0.011073737 -0.023200360 0.015094998 10 1 0.001757320 0.004508663 -0.004497342 11 1 -0.003678488 0.005083939 -0.001996556 12 1 -0.006747916 0.000365071 0.001060179 13 1 -0.004077580 -0.004786746 0.003191651 14 1 0.001174471 -0.006459685 0.002132021 15 6 0.008348505 0.012595479 0.009126624 16 6 -0.006347410 0.006463842 0.029755648 17 6 -0.017612336 -0.013161965 0.013757210 18 6 -0.015298495 -0.022790018 -0.009868523 19 6 0.003416561 -0.007828810 -0.026730732 20 6 0.018444025 0.014400249 -0.018084430 21 1 -0.003132268 -0.003249664 0.004585245 22 1 -0.000535044 0.002477867 0.006363292 23 1 0.003775486 0.005307273 0.002264223 24 1 0.004339054 0.003384500 -0.003259757 25 1 0.004473539 -0.000777631 -0.006055322 26 6 0.000546557 0.018495465 -0.004180213 27 6 -0.007135562 -0.053602432 -0.030214502 28 6 -0.009847119 0.035525302 0.030800877 29 6 -0.009621656 0.001601907 -0.000763926 30 1 0.006755505 -0.004699085 0.000485739 31 1 0.003416081 0.006107123 0.003206325 32 1 0.003582818 0.000939249 -0.006478951 33 8 -0.005139158 0.009747044 0.004958222 34 6 0.003521980 0.003836038 0.000453439 35 6 -0.001411891 0.011926675 -0.005908601 36 8 0.009019439 -0.017242713 -0.003043532 37 1 -0.005174360 -0.003180330 0.005363832 38 1 0.007096062 -0.002249741 -0.001052350 39 1 -0.004025163 0.006770264 -0.001242836 40 1 -0.001010942 -0.008167133 -0.002383027 41 1 0.011938097 -0.007245725 0.009700095 42 1 0.000181372 0.009437761 -0.005571910 43 1 -0.000337280 -0.006559021 -0.002998496 44 1 0.000217164 -0.000400632 0.006770030 ------------------------------------------------------------------- Cartesian Forces: Max 0.053602432 RMS 0.011739758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027478058 RMS 0.006413316 Search for a local minimum. Step number 2 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.32D-02 DEPred=-5.78D-02 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1044D+00 Trust test= 9.22D-01 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00244 0.00376 0.00389 Eigenvalues --- 0.00987 0.01436 0.01594 0.01653 0.01801 Eigenvalues --- 0.01804 0.02800 0.02802 0.02818 0.02818 Eigenvalues --- 0.02823 0.02828 0.02844 0.02844 0.02857 Eigenvalues --- 0.02862 0.02865 0.02866 0.02866 0.02867 Eigenvalues --- 0.02870 0.02873 0.02881 0.03361 0.04738 Eigenvalues --- 0.04756 0.05042 0.05114 0.05168 0.05395 Eigenvalues --- 0.05472 0.05634 0.05748 0.06126 0.06832 Eigenvalues --- 0.08008 0.08306 0.08454 0.09466 0.10491 Eigenvalues --- 0.10874 0.10984 0.11151 0.11996 0.12294 Eigenvalues --- 0.13977 0.14960 0.15951 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.17203 0.17824 0.19605 0.21516 Eigenvalues --- 0.21945 0.21998 0.21999 0.22000 0.22000 Eigenvalues --- 0.22013 0.23459 0.23466 0.24971 0.24986 Eigenvalues --- 0.28019 0.28466 0.28559 0.28613 0.29497 Eigenvalues --- 0.29575 0.31477 0.31757 0.31819 0.32002 Eigenvalues --- 0.32037 0.32095 0.32150 0.32161 0.32204 Eigenvalues --- 0.32259 0.32330 0.33002 0.33164 0.33203 Eigenvalues --- 0.33224 0.33275 0.33309 0.33336 0.33355 Eigenvalues --- 0.33482 0.33586 0.38100 0.39148 0.41958 Eigenvalues --- 0.42476 0.42817 0.44060 0.50078 0.50082 Eigenvalues --- 0.50375 0.50399 0.55890 0.55902 0.56207 Eigenvalues --- 0.56459 0.56602 0.56675 0.56987 0.57099 Eigenvalues --- 0.59747 RFO step: Lambda=-1.86558430D-02 EMin= 2.30020368D-03 Quartic linear search produced a step of 0.91964. Iteration 1 RMS(Cart)= 0.16813324 RMS(Int)= 0.00715510 Iteration 2 RMS(Cart)= 0.01617724 RMS(Int)= 0.00198399 Iteration 3 RMS(Cart)= 0.00020959 RMS(Int)= 0.00198182 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00198182 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00198182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70604 0.00892 0.02201 0.00246 0.02447 2.73051 R2 2.90463 0.00221 0.01313 -0.00886 0.00427 2.90890 R3 2.89762 0.00188 0.00840 -0.00288 0.00551 2.90313 R4 2.92033 0.00039 -0.00057 0.00343 0.00286 2.92319 R5 1.79813 0.01014 0.01836 0.00246 0.02082 1.81895 R6 2.59562 0.02084 0.04670 -0.00490 0.04180 2.63742 R7 2.60059 0.02318 0.05139 -0.00454 0.04686 2.64745 R8 2.59065 0.02222 0.04872 -0.00452 0.04420 2.63485 R9 2.06426 -0.00657 -0.01454 -0.01089 -0.02543 2.03883 R10 2.58592 0.02121 0.04785 -0.00687 0.04097 2.62689 R11 2.06953 -0.00700 -0.01692 -0.00965 -0.02657 2.04295 R12 2.58784 0.02244 0.04943 -0.00532 0.04411 2.63195 R13 2.06854 -0.00683 -0.01647 -0.00940 -0.02587 2.04267 R14 2.58615 0.02075 0.04660 -0.00612 0.04049 2.62664 R15 2.06814 -0.00656 -0.01577 -0.00907 -0.02484 2.04331 R16 2.06865 -0.00637 -0.01503 -0.00924 -0.02427 2.04438 R17 2.59454 0.02075 0.04567 -0.00372 0.04194 2.63648 R18 2.59713 0.02139 0.04749 -0.00444 0.04303 2.64016 R19 2.58961 0.02182 0.04808 -0.00478 0.04331 2.63291 R20 2.06513 -0.00673 -0.01535 -0.01046 -0.02580 2.03933 R21 2.58640 0.02217 0.04975 -0.00672 0.04305 2.62945 R22 2.06786 -0.00637 -0.01529 -0.00879 -0.02408 2.04378 R23 2.58648 0.02252 0.04950 -0.00519 0.04432 2.63080 R24 2.06921 -0.00688 -0.01642 -0.00980 -0.02623 2.04299 R25 2.58747 0.02113 0.04671 -0.00496 0.04174 2.62921 R26 2.06908 -0.00681 -0.01633 -0.00956 -0.02589 2.04319 R27 2.06858 -0.00630 -0.01441 -0.00988 -0.02429 2.04429 R28 2.89832 -0.00335 -0.01000 -0.00379 -0.01379 2.88452 R29 2.08383 -0.00634 -0.01998 -0.00186 -0.02184 2.06199 R30 2.08634 -0.00675 -0.01674 -0.00947 -0.02621 2.06012 R31 2.81398 0.02748 0.09750 -0.03564 0.06186 2.87584 R32 2.10436 -0.00609 -0.00271 -0.02941 -0.03211 2.07224 R33 2.07894 -0.00786 -0.02436 -0.00298 -0.02734 2.05160 R34 2.89930 -0.00554 -0.00984 -0.01774 -0.02759 2.87172 R35 2.73758 0.00881 0.04603 -0.03714 0.00742 2.74499 R36 2.69968 -0.00034 0.00222 -0.00727 -0.00638 2.69330 R37 2.08383 -0.00777 -0.02005 -0.00967 -0.02972 2.05411 R38 2.08459 -0.00757 -0.02062 -0.00771 -0.02833 2.05626 R39 2.08199 -0.00691 -0.01904 -0.00643 -0.02547 2.05652 R40 2.67343 0.00475 0.01248 -0.00123 0.01169 2.68512 R41 2.86840 -0.00056 -0.00551 0.01078 0.00690 2.87530 R42 2.08874 -0.00641 -0.02263 0.00180 -0.02083 2.06792 R43 2.08469 -0.00847 -0.02185 -0.01076 -0.03261 2.05208 R44 2.68560 0.00489 0.01257 -0.00002 0.01320 2.69880 R45 2.08641 -0.00786 -0.02018 -0.01012 -0.03030 2.05611 R46 2.09271 -0.00683 -0.01826 -0.00780 -0.02607 2.06664 A1 1.85659 0.00525 0.02712 0.01743 0.04476 1.90135 A2 1.92099 -0.00442 -0.01715 -0.01996 -0.03715 1.88384 A3 1.86267 0.00010 -0.00084 0.00459 0.00405 1.86672 A4 1.91937 0.00032 0.00185 -0.00130 0.00080 1.92017 A5 1.97860 -0.00484 -0.02080 -0.00455 -0.02539 1.95320 A6 1.92334 0.00346 0.00953 0.00346 0.01287 1.93620 A7 1.90058 0.00030 0.00935 -0.01452 -0.00517 1.89541 A8 2.16123 -0.00101 -0.00621 0.00376 -0.00250 2.15874 A9 2.06621 -0.00044 0.00194 -0.00637 -0.00448 2.06173 A10 2.05453 0.00147 0.00438 0.00317 0.00755 2.06208 A11 2.11535 -0.00108 -0.00284 -0.00346 -0.00631 2.10904 A12 2.11362 -0.00152 -0.00661 -0.00474 -0.01138 2.10224 A13 2.05412 0.00260 0.00947 0.00835 0.01779 2.07191 A14 2.10016 0.00021 0.00017 0.00130 0.00146 2.10162 A15 2.09296 -0.00095 -0.00293 -0.00418 -0.00712 2.08585 A16 2.09001 0.00074 0.00277 0.00293 0.00570 2.09571 A17 2.08037 0.00043 0.00148 0.00088 0.00235 2.08273 A18 2.10078 -0.00014 -0.00051 -0.00008 -0.00060 2.10018 A19 2.10202 -0.00029 -0.00096 -0.00077 -0.00174 2.10028 A20 2.09685 -0.00004 0.00002 -0.00003 -0.00005 2.09680 A21 2.09453 0.00050 0.00189 0.00158 0.00341 2.09794 A22 2.09175 -0.00045 -0.00187 -0.00140 -0.00333 2.08843 A23 2.11910 -0.00099 -0.00320 -0.00181 -0.00502 2.11408 A24 2.09094 -0.00053 -0.00131 -0.00435 -0.00571 2.08523 A25 2.07312 0.00152 0.00453 0.00626 0.01074 2.08385 A26 2.11654 -0.00143 -0.00496 -0.00118 -0.00611 2.11043 A27 2.10824 -0.00101 -0.00211 -0.00320 -0.00528 2.10295 A28 2.05792 0.00244 0.00710 0.00447 0.01150 2.06943 A29 2.11501 -0.00168 -0.00519 -0.00408 -0.00933 2.10568 A30 2.10175 -0.00228 -0.00798 -0.01092 -0.01890 2.08285 A31 2.06642 0.00396 0.01317 0.01504 0.02821 2.09462 A32 2.09789 0.00041 0.00127 0.00188 0.00314 2.10103 A33 2.09203 -0.00078 -0.00281 -0.00294 -0.00575 2.08628 A34 2.09327 0.00037 0.00154 0.00107 0.00261 2.09588 A35 2.08190 0.00004 0.00060 0.00051 0.00109 2.08299 A36 2.09879 0.00034 0.00107 0.00096 0.00201 2.10080 A37 2.10247 -0.00037 -0.00165 -0.00140 -0.00307 2.09940 A38 2.09732 -0.00011 -0.00065 0.00098 0.00030 2.09762 A39 2.09222 0.00079 0.00301 0.00216 0.00518 2.09739 A40 2.09365 -0.00067 -0.00236 -0.00315 -0.00550 2.08815 A41 2.11592 -0.00107 -0.00301 -0.00326 -0.00633 2.10959 A42 2.09534 -0.00018 -0.00067 -0.00187 -0.00251 2.09283 A43 2.07192 0.00126 0.00368 0.00513 0.00884 2.08076 A44 1.98903 -0.00174 -0.00969 0.00411 -0.00551 1.98352 A45 1.87640 -0.00137 -0.00727 -0.01107 -0.01827 1.85814 A46 1.91615 0.00019 0.00047 -0.00396 -0.00347 1.91269 A47 1.90252 0.00236 0.01141 0.01022 0.02150 1.92402 A48 1.89442 0.00113 0.00729 0.00347 0.01068 1.90510 A49 1.88256 -0.00053 -0.00188 -0.00313 -0.00535 1.87721 A50 2.15990 -0.01647 -0.02541 -0.09042 -0.12191 2.03799 A51 1.85032 -0.00421 -0.04351 0.07318 0.03660 1.88692 A52 1.93981 0.00885 0.01464 0.00122 -0.00147 1.93834 A53 1.68828 0.01776 0.09195 0.09553 0.19352 1.88179 A54 1.94034 -0.00047 -0.01672 -0.04785 -0.07549 1.86485 A55 1.83635 -0.00305 -0.01147 0.01595 0.00749 1.84384 A56 1.91031 0.00442 0.00291 0.03376 0.03130 1.94161 A57 1.85422 0.01323 0.09454 0.01413 0.11057 1.96479 A58 2.07693 -0.01527 -0.05090 -0.10486 -0.15412 1.92281 A59 1.87295 -0.00720 -0.03290 0.01950 -0.01775 1.85520 A60 1.90916 0.00457 0.00550 0.00689 0.01003 1.91919 A61 1.82822 0.00052 -0.01642 0.04199 0.02908 1.85730 A62 1.93215 -0.00304 -0.00787 -0.01718 -0.02526 1.90689 A63 1.93664 -0.00075 -0.00296 -0.00277 -0.00583 1.93082 A64 1.94429 -0.00280 -0.00805 -0.01388 -0.02212 1.92217 A65 1.88601 0.00187 0.00452 0.01049 0.01489 1.90091 A66 1.87504 0.00319 0.00957 0.01661 0.02589 1.90093 A67 1.88736 0.00188 0.00593 0.00855 0.01439 1.90175 A68 1.85610 -0.00272 0.00406 -0.01154 -0.01122 1.84488 A69 1.76396 0.00335 0.00626 0.02129 0.02729 1.79124 A70 1.91892 0.00038 0.00667 0.01357 0.02062 1.93954 A71 1.91845 -0.00124 0.00205 -0.01927 -0.01748 1.90096 A72 1.94911 -0.00260 -0.01256 -0.00136 -0.01419 1.93493 A73 1.98816 0.00098 0.00416 -0.00041 0.00374 1.99189 A74 1.91943 -0.00059 -0.00501 -0.01113 -0.01624 1.90319 A75 1.80647 -0.00064 0.00354 -0.01033 -0.00644 1.80003 A76 1.99769 0.00112 0.00576 -0.00577 0.00021 1.99791 A77 1.92693 -0.00011 -0.00638 0.01828 0.01131 1.93823 A78 1.92487 -0.00004 0.00257 -0.02020 -0.01812 1.90675 A79 1.89038 0.00048 -0.00214 0.02340 0.02135 1.91173 A80 1.91273 -0.00079 -0.00326 -0.00399 -0.00712 1.90561 A81 1.90350 0.00161 0.01545 -0.01584 -0.00378 1.89972 D1 0.07803 -0.00109 -0.00551 0.01035 0.00539 0.08342 D2 2.15671 -0.00004 0.00349 0.00817 0.01128 2.16799 D3 -2.03950 0.00173 0.00488 0.00401 0.00872 -2.03078 D4 -2.03189 -0.00109 -0.00324 -0.01347 -0.01639 -2.04828 D5 1.05533 -0.00062 -0.00063 -0.00087 -0.00125 1.05408 D6 2.17156 0.00097 0.00063 0.00092 0.00152 2.17308 D7 -1.02440 0.00143 0.00324 0.01352 0.01666 -1.00775 D8 0.00976 -0.00029 0.00191 0.00069 0.00242 0.01218 D9 3.09698 0.00017 0.00453 0.01329 0.01756 3.11454 D10 0.34491 -0.00290 -0.01802 -0.07898 -0.09696 0.24795 D11 -2.83095 -0.00273 -0.01690 -0.07560 -0.09248 -2.92343 D12 2.38480 0.00107 0.00606 -0.07033 -0.06425 2.32056 D13 -0.79106 0.00124 0.00719 -0.06696 -0.05977 -0.85083 D14 -1.70477 -0.00244 -0.01245 -0.07463 -0.08711 -1.79188 D15 1.40255 -0.00227 -0.01133 -0.07125 -0.08263 1.31993 D16 -1.09570 0.00275 0.01559 0.04379 0.05937 -1.03633 D17 1.01486 0.00366 0.01868 0.05149 0.07018 1.08504 D18 3.05839 0.00236 0.01255 0.03936 0.05196 3.11035 D19 -3.13379 -0.00105 -0.00561 0.02208 0.01645 -3.11734 D20 -1.02323 -0.00014 -0.00253 0.02978 0.02727 -0.99596 D21 1.02031 -0.00145 -0.00865 0.01766 0.00904 1.02935 D22 0.98976 -0.00058 -0.00019 0.02446 0.02422 1.01398 D23 3.10032 0.00033 0.00289 0.03216 0.03503 3.13535 D24 -1.13933 -0.00098 -0.00323 0.02004 0.01681 -1.12253 D25 3.08801 0.00030 0.00132 0.01002 0.01131 3.09933 D26 -0.03834 -0.00016 -0.00077 -0.00136 -0.00202 -0.04036 D27 0.00045 -0.00010 -0.00121 -0.00222 -0.00348 -0.00302 D28 -3.12590 -0.00057 -0.00330 -0.01360 -0.01681 3.14048 D29 -3.09380 -0.00003 0.00006 -0.00343 -0.00334 -3.09714 D30 0.03900 0.00050 0.00258 0.00941 0.01192 0.05092 D31 -0.00322 0.00033 0.00217 0.00843 0.01065 0.00743 D32 3.12958 0.00086 0.00469 0.02127 0.02591 -3.12770 D33 -0.00069 -0.00004 0.00031 -0.00201 -0.00171 -0.00240 D34 -3.13164 -0.00030 -0.00121 -0.00748 -0.00868 -3.14032 D35 3.12616 0.00037 0.00218 0.00888 0.01116 3.13732 D36 -0.00478 0.00012 0.00066 0.00342 0.00418 -0.00060 D37 0.00361 -0.00003 -0.00031 0.00019 -0.00009 0.00352 D38 -3.13259 -0.00026 -0.00157 -0.00569 -0.00727 -3.13986 D39 3.13457 0.00021 0.00117 0.00560 0.00685 3.14142 D40 -0.00163 -0.00002 -0.00009 -0.00028 -0.00033 -0.00196 D41 -0.00633 0.00026 0.00124 0.00591 0.00716 0.00084 D42 -3.13702 -0.00038 -0.00205 -0.00931 -0.01140 3.13476 D43 3.12987 0.00049 0.00251 0.01180 0.01434 -3.13897 D44 -0.00082 -0.00014 -0.00078 -0.00342 -0.00422 -0.00505 D45 0.00624 -0.00042 -0.00224 -0.01043 -0.01266 -0.00642 D46 -3.12665 -0.00093 -0.00470 -0.02308 -0.02782 3.12871 D47 3.13694 0.00022 0.00107 0.00478 0.00585 -3.14039 D48 0.00406 -0.00030 -0.00138 -0.00787 -0.00931 -0.00526 D49 3.13628 -0.00054 -0.00244 -0.01304 -0.01549 3.12079 D50 -0.00135 -0.00098 -0.00468 -0.02369 -0.02823 -0.02959 D51 0.02800 -0.00064 -0.00336 -0.01617 -0.01958 0.00842 D52 -3.10963 -0.00109 -0.00560 -0.02683 -0.03231 3.14124 D53 -3.13642 0.00070 0.00339 0.01643 0.01987 -3.11655 D54 0.00619 0.00066 0.00286 0.01640 0.01931 0.02549 D55 -0.02798 0.00079 0.00425 0.01959 0.02392 -0.00406 D56 3.11463 0.00075 0.00372 0.01956 0.02335 3.13798 D57 -0.00837 0.00012 0.00051 0.00300 0.00343 -0.00494 D58 3.13534 0.00002 0.00009 0.00040 0.00040 3.13574 D59 3.12934 0.00054 0.00263 0.01339 0.01615 -3.13770 D60 -0.01014 0.00044 0.00221 0.01078 0.01312 0.00298 D61 -0.01205 0.00032 0.00168 0.00732 0.00900 -0.00305 D62 3.13833 -0.00008 -0.00040 -0.00185 -0.00225 3.13608 D63 3.12742 0.00042 0.00209 0.00992 0.01204 3.13946 D64 -0.00538 0.00002 0.00002 0.00075 0.00079 -0.00459 D65 0.01208 -0.00016 -0.00078 -0.00395 -0.00469 0.00740 D66 -3.12997 -0.00040 -0.00198 -0.00951 -0.01145 -3.14142 D67 -3.13832 0.00024 0.00132 0.00525 0.00658 -3.13174 D68 0.00282 0.00000 0.00011 -0.00031 -0.00019 0.00263 D69 0.00829 -0.00044 -0.00236 -0.00985 -0.01214 -0.00385 D70 -3.13430 -0.00039 -0.00184 -0.00982 -0.01158 3.13730 D71 -3.13284 -0.00020 -0.00115 -0.00428 -0.00541 -3.13825 D72 0.00775 -0.00016 -0.00063 -0.00426 -0.00486 0.00289 D73 -3.09845 -0.00673 -0.03614 -0.09493 -0.13029 3.05445 D74 -1.18235 0.00432 0.03669 0.04143 0.07784 -1.10451 D75 0.80407 0.00271 0.00628 0.10099 0.10668 0.91074 D76 1.08881 -0.00552 -0.02872 -0.09079 -0.11859 0.97022 D77 3.00491 0.00553 0.04411 0.04557 0.08953 3.09444 D78 -1.29187 0.00391 0.01369 0.10513 0.11838 -1.17349 D79 -0.95742 -0.00683 -0.03669 -0.09466 -0.13062 -1.08805 D80 0.95868 0.00422 0.03614 0.04170 0.07750 1.03617 D81 2.94509 0.00260 0.00573 0.10126 0.10634 3.05143 D82 2.94459 0.00187 0.00022 0.08277 0.07672 3.02131 D83 -1.32156 0.00265 0.01111 0.12968 0.13989 -1.18167 D84 0.73245 0.00417 0.03517 0.13030 0.15590 0.88835 D85 0.94804 0.00039 -0.00683 -0.04685 -0.05364 0.89441 D86 2.96508 0.00117 0.00406 0.00006 0.00953 2.97461 D87 -1.26410 0.00269 0.02812 0.00068 0.02554 -1.23855 D88 -0.95812 -0.00413 -0.03151 -0.09512 -0.12248 -1.08060 D89 1.05892 -0.00336 -0.02063 -0.04822 -0.05931 0.99961 D90 3.11293 -0.00184 0.00344 -0.04759 -0.04330 3.06963 D91 3.10337 0.00886 0.05156 0.03632 0.08828 -3.09154 D92 -1.08576 0.00871 0.05005 0.03634 0.08675 -0.99901 D93 1.01810 0.00870 0.05009 0.03592 0.08631 1.10441 D94 1.09833 -0.00510 -0.04380 -0.00783 -0.05120 1.04713 D95 -3.09080 -0.00525 -0.04531 -0.00781 -0.05273 3.13966 D96 -0.98694 -0.00526 -0.04527 -0.00823 -0.05317 -1.04011 D97 -0.87570 -0.00422 -0.00981 -0.07028 -0.08078 -0.95648 D98 1.21836 -0.00437 -0.01132 -0.07026 -0.08231 1.13605 D99 -2.96097 -0.00439 -0.01128 -0.07068 -0.08275 -3.04372 D100 1.72138 -0.00717 -0.00750 -0.02906 -0.03322 1.68816 D101 -2.51964 0.00102 0.02761 0.02643 0.05447 -2.46517 D102 -0.49146 0.00326 0.01005 0.06302 0.07161 -0.41985 D103 -1.98841 -0.00899 -0.07755 -0.04440 -0.12029 -2.10870 D104 2.08210 -0.00663 -0.04153 -0.00964 -0.05376 2.02834 D105 0.07911 -0.00066 0.00262 -0.05660 -0.05304 0.02607 D106 0.67516 -0.00279 -0.01299 -0.04374 -0.05644 0.61872 D107 -1.38647 -0.00171 -0.00463 -0.05882 -0.06383 -1.45029 D108 2.78136 -0.00041 -0.00399 -0.04130 -0.04544 2.73592 D109 -0.61061 0.00143 0.01553 0.00177 0.01700 -0.59361 D110 -2.70612 0.00129 0.00700 0.03649 0.04318 -2.66294 D111 1.40918 0.00159 0.01209 0.03152 0.04343 1.45261 D112 1.42896 0.00259 0.02144 0.02847 0.04969 1.47865 D113 -0.66655 0.00246 0.01291 0.06319 0.07587 -0.59068 D114 -2.83443 0.00276 0.01800 0.05822 0.07612 -2.75831 D115 -2.66671 0.00043 0.00751 0.01192 0.01933 -2.64738 D116 1.52097 0.00029 -0.00102 0.04664 0.04551 1.56648 D117 -0.64691 0.00059 0.00407 0.04167 0.04576 -0.60116 D118 0.32652 -0.00077 -0.01121 0.03155 0.01929 0.34581 D119 2.47102 0.00016 -0.00097 0.00794 0.00659 2.47761 D120 -1.71907 -0.00053 -0.00473 0.00550 0.00004 -1.71902 Item Value Threshold Converged? Maximum Force 0.027478 0.000450 NO RMS Force 0.006413 0.000300 NO Maximum Displacement 0.625339 0.001800 NO RMS Displacement 0.168011 0.001200 NO Predicted change in Energy=-2.003215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102734 -0.070695 0.038962 2 8 0 -0.200922 -0.132941 1.479201 3 1 0 0.686754 -0.094324 1.849386 4 6 0 1.383434 -0.087734 -0.361697 5 6 0 2.016598 0.960131 -1.031736 6 6 0 3.379188 0.903253 -1.321891 7 6 0 4.133544 -0.201664 -0.944462 8 6 0 3.513773 -1.254955 -0.276431 9 6 0 2.154213 -1.197994 0.007007 10 1 0 1.682615 -2.028124 0.515781 11 1 0 4.085757 -2.124009 0.018062 12 1 0 5.190137 -0.243647 -1.168668 13 1 0 3.848011 1.727665 -1.840827 14 1 0 1.458314 1.832529 -1.333845 15 6 0 -0.816988 -1.302574 -0.537614 16 6 0 -1.659534 -2.080145 0.257360 17 6 0 -2.323797 -3.181784 -0.277771 18 6 0 -2.160364 -3.519437 -1.617697 19 6 0 -1.328900 -2.743254 -2.420389 20 6 0 -0.662404 -1.646620 -1.882850 21 1 0 -0.017031 -1.056656 -2.519807 22 1 0 -1.192400 -2.993414 -3.463367 23 1 0 -2.671907 -4.377283 -2.031469 24 1 0 -2.968424 -3.775305 0.356165 25 1 0 -1.787756 -1.825750 1.298246 26 6 0 -0.805373 1.233887 -0.405130 27 6 0 -2.274603 1.307216 0.002246 28 6 0 -3.004197 2.609196 -0.295259 29 6 0 -4.489289 2.488970 0.003701 30 1 0 -4.985810 3.417181 -0.267281 31 1 0 -4.930274 1.673648 -0.566213 32 1 0 -4.643919 2.302889 1.064730 33 8 0 -2.515583 3.717875 0.506052 34 6 0 -1.577943 4.401323 -0.314130 35 6 0 -2.188049 4.265309 -1.701345 36 8 0 -2.810635 2.980763 -1.657523 37 1 0 -1.466258 4.286504 -2.515231 38 1 0 -2.946841 5.033736 -1.873862 39 1 0 -0.594717 3.922794 -0.272183 40 1 0 -1.488205 5.426422 0.032754 41 1 0 -2.810650 0.498016 -0.507994 42 1 0 -2.395168 1.114435 1.063830 43 1 0 -0.246922 2.055178 0.046802 44 1 0 -0.728519 1.340258 -1.487373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444923 0.000000 3 H 1.975218 0.962548 0.000000 4 C 1.539322 2.429225 2.318253 0.000000 5 C 2.588545 3.523777 3.343834 1.395661 0.000000 6 C 3.863195 4.662296 4.278009 2.426327 1.394302 7 C 4.350900 4.966535 4.438184 2.813486 2.416371 8 C 3.818516 4.259122 3.722660 2.430641 2.778241 9 C 2.523021 2.974619 2.601132 1.400971 2.399048 10 H 2.691906 2.840355 2.551437 2.150486 3.381719 11 H 4.664760 4.947211 4.361948 3.404876 3.859458 12 H 5.431645 6.007245 5.423229 3.894419 3.396938 13 H 4.730337 5.556825 5.189495 3.399652 2.144251 14 H 2.818462 3.811740 3.800135 2.153621 1.078901 15 C 1.536269 2.411456 3.069019 2.519651 3.659672 16 C 2.551316 2.722507 3.461661 3.689524 4.941557 17 C 3.835664 4.109622 4.808392 4.829468 6.046731 18 C 4.344213 4.989844 5.644303 5.090445 6.152795 19 C 3.833335 4.826268 5.413933 4.318189 5.180325 20 C 2.547574 3.715855 4.261389 2.988225 3.833614 21 H 2.743495 4.108422 4.528934 2.749100 3.227605 22 H 4.689986 5.796060 6.337294 4.969734 5.642784 23 H 5.425314 6.036970 6.684712 6.134669 7.174227 24 H 4.694351 4.710318 5.398117 5.749103 7.014347 25 H 2.739583 2.327314 3.069983 3.979015 5.259568 26 C 1.546885 2.405053 3.012213 2.557234 2.903635 27 C 2.572354 2.924996 3.761101 3.931867 4.427640 28 C 3.963838 4.304227 5.052884 5.150646 5.335747 29 C 5.078878 5.238473 6.072181 6.423535 6.762843 30 H 6.008619 6.208761 6.999209 7.270531 7.460241 31 H 5.168570 5.460242 6.364892 6.557987 6.998917 32 H 5.225750 5.083825 5.897321 6.639184 7.110601 33 O 4.515892 4.597114 5.156779 5.517063 5.523640 34 C 4.722273 5.066732 5.479096 5.378071 5.027672 35 C 5.116458 5.780065 6.314949 5.787843 5.389956 36 O 4.418392 5.132717 5.829777 5.355843 5.270364 37 H 5.231470 6.089996 6.548052 5.647336 5.039424 38 H 6.148419 6.743712 7.304970 6.875128 6.476045 39 H 4.035692 4.435246 4.720218 4.472743 4.021599 40 H 5.669027 5.886920 6.205581 6.229592 5.776204 41 H 2.820532 3.340318 4.259101 4.237316 4.877517 42 H 2.776714 2.557966 3.402417 4.213689 4.886602 43 H 2.130771 2.615673 2.956589 2.723417 2.736036 44 H 2.170736 3.353988 3.898075 2.786872 2.808517 6 7 8 9 10 6 C 0.000000 7 C 1.390090 0.000000 8 C 2.401866 1.392768 0.000000 9 C 2.771601 2.411580 1.389958 0.000000 10 H 3.853359 3.387524 2.139749 1.081837 0.000000 11 H 3.385119 2.150383 1.081271 2.142075 2.456014 12 H 2.149045 1.080935 2.151518 3.392614 4.280706 13 H 1.081084 2.146464 3.384534 3.852651 4.934419 14 H 2.133882 3.383255 3.856888 3.386182 4.286731 15 C 4.805066 5.087760 4.338891 3.022513 2.807860 16 C 6.064933 6.207481 5.265830 3.922439 3.352528 17 C 7.092374 7.143028 6.147349 4.906027 4.244054 18 C 7.094669 7.146618 6.254814 5.161815 4.641576 19 C 6.055560 6.202930 5.501188 4.517981 4.266348 20 C 4.811548 5.096036 4.491596 3.421426 3.376106 21 H 4.100067 4.521062 4.187915 3.334526 3.612110 22 H 6.377253 6.519542 5.943640 5.144594 5.003110 23 H 8.062463 8.058011 7.147847 6.128188 5.564970 24 H 8.062069 8.056084 6.983639 5.745072 4.970944 25 H 6.403897 6.536757 5.559822 4.195295 3.563241 26 C 4.296548 5.171517 4.986574 3.852668 4.204626 27 C 5.820815 6.651115 6.336219 5.088272 5.200749 28 C 6.686690 7.698685 7.577331 6.418353 6.642946 29 C 8.135393 9.082499 8.839935 7.598015 7.665427 30 H 8.798024 9.834492 9.699064 8.506175 8.644792 31 H 8.379243 9.263513 8.942181 7.665824 7.655333 32 H 8.486765 9.346310 9.000272 7.719428 7.686616 33 O 6.783199 7.853513 7.854581 6.798662 7.116282 34 C 6.150221 7.362466 7.610550 6.736800 7.256569 35 C 6.514716 7.777484 8.063154 7.184802 7.713948 36 O 6.537782 7.671892 7.736074 6.699432 7.071174 37 H 6.028995 7.346342 7.779504 7.039120 7.679646 38 H 7.575236 8.854663 9.156361 8.269999 8.775655 39 H 5.100141 6.310275 6.609750 5.818680 6.420324 40 H 6.781271 8.014635 8.352016 7.559813 8.115275 41 H 6.256256 6.992989 6.566951 5.271768 5.255372 42 H 6.251356 6.956252 6.505835 5.211629 5.177292 43 H 4.043380 5.026373 5.020387 4.043533 4.540530 44 H 4.134201 5.129516 5.118452 4.121413 4.601325 11 12 13 14 15 11 H 0.000000 12 H 2.482690 0.000000 13 H 4.283384 2.477734 0.000000 14 H 4.938147 4.273675 2.445134 0.000000 15 C 5.002043 6.132301 5.713399 3.954725 0.000000 16 C 5.750439 7.233552 7.016755 5.249945 1.395165 17 C 6.502983 8.116993 8.039717 6.368908 2.422690 18 C 6.605828 8.059920 7.980128 6.466756 2.808153 19 C 5.970596 7.093144 6.864795 5.466893 2.425377 20 C 5.136769 6.060580 5.633064 4.111365 1.397113 21 H 4.940941 5.440695 4.811653 3.454061 2.151626 22 H 6.382410 7.318719 7.094150 5.903462 3.399986 23 H 7.412411 8.924299 8.933983 7.490471 3.889237 24 H 7.252762 9.019970 9.031790 7.341658 3.397340 25 H 6.018803 7.568337 7.364945 5.554086 2.141608 26 C 5.947916 6.221916 4.894796 2.518961 2.539945 27 C 7.226876 7.713532 6.407816 3.999470 3.037613 28 C 8.530466 8.720589 7.079452 4.647137 4.488269 29 C 9.737104 10.125855 8.572773 6.131388 5.306093 30 H 10.633886 10.851915 9.130548 6.721266 6.303034 31 H 9.800632 10.318028 8.870504 6.436502 5.077187 32 H 9.843789 10.401037 8.993666 6.573557 5.496569 33 O 8.828557 8.824764 7.068529 4.767767 5.401793 34 C 8.646838 8.253054 6.238608 4.105774 5.758771 35 C 9.118135 8.663259 6.549284 4.398800 5.851102 36 O 8.742225 8.639916 6.778010 4.432508 4.855491 37 H 8.850825 8.163522 5.936660 3.996346 5.964085 38 H 10.211274 9.724119 7.556535 5.472178 6.816938 39 H 7.652118 7.185225 5.197795 3.116291 5.236824 40 H 9.385003 8.842700 6.757686 4.844134 6.786401 41 H 7.396768 8.062205 6.901177 4.548297 2.686576 42 H 7.320077 8.022798 6.913058 4.594978 3.301092 43 H 6.019845 6.026904 4.520938 2.205354 3.455577 44 H 6.119210 6.135212 4.606478 2.246807 2.809703 16 17 18 19 20 16 C 0.000000 17 C 1.393277 0.000000 18 C 2.416244 1.391446 0.000000 19 C 2.778376 2.402694 1.392159 0.000000 20 C 2.400565 2.773669 2.412806 1.391320 0.000000 21 H 3.384967 3.855394 3.387177 2.139041 1.081794 22 H 3.859545 3.385789 2.149454 1.081211 2.143078 23 H 3.397129 2.150780 1.081102 2.150576 3.393628 24 H 2.143951 1.081520 2.148153 3.385619 3.855155 25 H 1.079167 2.147091 3.392659 3.857539 3.379035 26 C 3.485870 4.671186 5.089244 4.489209 3.240589 27 C 3.452189 4.497994 5.092528 4.813503 3.857191 28 C 4.909524 5.830840 6.326218 5.997625 5.110422 29 C 5.380397 6.076680 6.644831 6.575746 5.941989 30 H 6.446701 7.115670 7.610744 7.480629 6.851568 31 H 5.046481 5.518345 5.978808 5.993069 5.565288 32 H 5.363711 6.104664 6.874805 6.971295 6.335560 33 O 5.866149 6.946687 7.550839 7.191554 6.157835 34 C 6.507126 7.619786 8.048413 7.452740 6.314801 35 C 6.661879 7.583151 7.785244 7.097542 6.108309 36 O 5.532143 6.333855 6.532766 5.961700 5.106696 37 H 6.946858 7.843272 7.887969 7.031739 6.020635 38 H 7.537013 8.392285 8.593074 7.962285 7.060162 39 H 6.119602 7.311961 7.723241 7.042017 5.798034 40 H 7.511881 8.654239 9.121633 8.531523 7.374240 41 H 2.925363 3.719000 4.218322 4.044585 3.332365 42 H 3.375928 4.501387 5.358964 5.306455 4.394180 43 H 4.375008 5.643095 6.124389 5.502967 4.195174 44 H 3.950954 4.945393 5.067919 4.231553 3.013671 21 22 23 24 25 21 H 0.000000 22 H 2.454145 0.000000 23 H 4.279416 2.480799 0.000000 24 H 4.936901 4.284208 2.480140 0.000000 25 H 4.278376 4.938709 4.287079 2.466224 0.000000 26 C 3.215576 5.231890 6.133038 5.509117 3.637024 27 C 4.128592 5.628237 6.050403 5.141854 3.425217 28 C 5.225920 6.686461 7.206644 6.417748 4.867004 29 C 6.240244 7.276440 7.388520 6.455882 5.252708 30 H 7.055342 8.105594 8.319866 7.496025 6.337724 31 H 5.950717 6.644296 6.622761 5.864361 5.059388 32 H 6.748595 7.776084 7.622334 6.344588 5.025720 33 O 6.180188 7.908761 8.484989 7.508348 5.647042 34 C 6.090237 8.046644 9.011656 8.321057 6.435855 35 C 5.805730 7.535588 8.662418 8.336295 6.801381 36 O 4.984827 6.447523 7.368848 7.051546 5.734581 37 H 5.536211 7.346507 8.760640 8.688739 7.211492 38 H 6.789249 8.368974 9.416352 9.086952 7.645802 39 H 5.493674 7.640341 8.735049 8.080225 6.077446 40 H 7.121111 9.121623 10.088350 9.325633 7.367850 41 H 3.777394 4.852118 5.109674 4.362676 3.115879 42 H 4.817844 6.230296 6.310026 4.973829 3.011410 43 H 4.040277 6.221213 7.181664 6.441802 4.359115 44 H 2.705057 4.785442 6.063256 5.880884 4.348019 26 27 28 29 30 26 C 0.000000 27 C 1.526424 0.000000 28 C 2.595838 1.521830 0.000000 29 C 3.913261 2.510255 1.519647 0.000000 30 H 4.718244 3.446047 2.140190 1.086986 0.000000 31 H 4.151402 2.740438 2.158341 1.088127 1.769845 32 H 4.247080 2.780988 2.152227 1.088264 1.769969 33 O 3.150439 2.474504 1.452588 2.378672 2.605856 34 C 3.261564 3.187308 2.290476 3.497720 3.547435 35 C 3.575120 3.414678 2.320752 3.370203 3.256275 36 O 2.939581 2.417214 1.425234 2.412345 2.618133 37 H 3.769319 3.983374 3.179135 4.326068 4.265707 38 H 4.602381 4.225948 2.893730 3.518554 3.058063 39 H 2.700421 3.120670 2.744388 4.159285 4.420109 40 H 4.270287 4.193712 3.215990 4.199521 4.044789 41 H 2.138509 1.096583 2.130680 2.653970 3.648395 42 H 2.167847 1.085662 2.110059 2.720030 3.712940 43 H 1.091159 2.161694 2.833109 4.264705 4.940725 44 H 1.090171 2.147192 2.865318 4.205500 4.891498 31 32 33 34 35 31 H 0.000000 32 H 1.771417 0.000000 33 O 3.340562 2.616127 0.000000 34 C 4.329190 3.962940 1.420904 0.000000 35 C 3.940181 4.187310 2.297730 1.521544 0.000000 36 O 2.718893 3.351285 2.304658 2.311325 1.428142 37 H 4.756584 5.181542 3.248472 2.206922 1.088045 38 H 4.115111 4.355792 2.753446 2.169469 1.093621 39 H 4.893073 4.561520 2.082634 1.094296 2.167609 40 H 5.127369 4.558505 2.049061 1.085914 2.201151 41 H 2.424522 3.015278 3.388635 4.097921 4.000526 42 H 3.065375 2.543483 2.665242 3.656538 4.197273 43 H 4.738685 4.520080 2.849964 2.721450 3.421793 44 H 4.314444 4.771818 3.580559 3.386464 3.275963 36 37 38 39 40 36 O 0.000000 37 H 2.061061 0.000000 38 H 2.068828 1.778156 0.000000 39 H 2.777927 2.433748 3.054841 0.000000 40 H 3.253783 2.791437 2.432490 1.775445 0.000000 41 H 2.735955 4.493220 4.738871 4.085960 5.131321 42 H 3.325892 4.871814 4.929026 3.593527 4.525366 43 H 3.214662 3.609654 4.455370 1.926319 3.592530 44 H 2.656203 3.206417 4.325749 2.857285 4.425454 41 42 43 44 41 H 0.000000 42 H 1.738743 0.000000 43 H 3.050450 2.556228 0.000000 44 H 2.450270 3.055708 1.759755 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.739457 -0.042407 -0.626555 2 8 0 0.660773 0.040837 -2.066931 3 1 0 1.230113 -0.636869 -2.445169 4 6 0 1.791497 -1.098956 -0.243892 5 6 0 1.495631 -2.265245 0.463287 6 6 0 2.487041 -3.207170 0.735247 7 6 0 3.791717 -3.000696 0.302191 8 6 0 4.100815 -1.840329 -0.403367 9 6 0 3.111695 -0.900514 -0.668648 10 1 0 3.367615 0.002166 -1.207206 11 1 0 5.112371 -1.662416 -0.741374 12 1 0 4.558919 -3.732571 0.512380 13 1 0 2.233743 -4.103683 1.283744 14 1 0 0.491393 -2.455225 0.808890 15 6 0 1.161128 1.336040 -0.095328 16 6 0 1.112254 2.465179 -0.913338 17 6 0 1.472516 3.716802 -0.418491 18 6 0 1.881630 3.859612 0.903761 19 6 0 1.924172 2.739624 1.729547 20 6 0 1.568978 1.489780 1.232055 21 1 0 1.611585 0.629366 1.886387 22 1 0 2.239856 2.835333 2.759207 23 1 0 2.165992 4.830043 1.286102 24 1 0 1.433114 4.579190 -1.069966 25 1 0 0.799291 2.360600 -1.940819 26 6 0 -0.671468 -0.422470 -0.118916 27 6 0 -1.752830 0.582886 -0.506064 28 6 0 -3.186152 0.221014 -0.144674 29 6 0 -4.134164 1.373511 -0.431643 30 1 0 -5.137441 1.099667 -0.115441 31 1 0 -3.825873 2.266862 0.107710 32 1 0 -4.147370 1.591061 -1.497859 33 8 0 -3.682909 -0.913875 -0.903141 34 6 0 -3.499416 -2.046542 -0.065069 35 6 0 -3.767413 -1.481130 1.321864 36 8 0 -3.268614 -0.146082 1.230002 37 1 0 -3.253684 -2.001332 2.127664 38 1 0 -4.839630 -1.456974 1.535815 39 1 0 -2.477236 -2.430225 -0.138679 40 1 0 -4.192866 -2.825126 -0.368618 41 1 0 -1.516800 1.539624 -0.024985 42 1 0 -1.737735 0.780356 -1.573509 43 1 0 -0.898539 -1.402524 -0.541480 44 1 0 -0.653351 -0.528303 0.965954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3510352 0.2133973 0.1549215 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1822.8236192449 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.06D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 9.96D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999645 -0.003980 -0.003301 0.026136 Ang= -3.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.205369756 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666710 -0.000002071 -0.002651547 2 8 0.001423924 0.000697259 0.000814202 3 1 -0.000295756 0.000634201 -0.000245186 4 6 -0.000369395 -0.000499131 0.002564955 5 6 0.001291373 -0.001886934 0.000795071 6 6 -0.000683922 -0.002453638 0.001235637 7 6 -0.002730835 0.000608358 0.000286984 8 6 -0.001724865 0.001764067 -0.000301472 9 6 0.002204946 0.001355311 -0.000783213 10 1 -0.000862565 -0.001179910 0.000222559 11 1 0.000970861 -0.001242912 0.000416800 12 1 0.001629770 -0.000079511 -0.000394745 13 1 0.000760535 0.001312332 -0.000944693 14 1 -0.000545492 0.001038039 -0.000600273 15 6 -0.000643796 -0.000214891 -0.000389569 16 6 0.000371605 -0.001598194 -0.001788650 17 6 0.001519190 0.001149597 -0.002257584 18 6 0.000965831 0.001946467 0.001589643 19 6 0.000088607 0.000990371 0.002401724 20 6 -0.002771121 -0.000566725 0.000403014 21 1 0.001324718 0.000552018 -0.000696358 22 1 0.000186782 -0.000473079 -0.001656944 23 1 -0.000885536 -0.001255459 -0.000671358 24 1 -0.000995794 -0.000933634 0.000894004 25 1 0.000319572 0.000344094 0.001183516 26 6 0.000936564 0.000014371 0.003146720 27 6 -0.000820200 -0.008339707 -0.001942279 28 6 -0.006609391 0.004343439 0.007773924 29 6 0.000100090 0.000223814 -0.000510369 30 1 -0.001261139 0.001777279 -0.000036981 31 1 -0.000431655 -0.001236756 -0.000980789 32 1 -0.000542814 -0.000461788 0.001805187 33 8 0.003663999 -0.008556286 -0.008212507 34 6 0.001867872 0.001809111 -0.001840625 35 6 -0.004266390 0.001209244 0.001792970 36 8 0.004563123 0.002328178 -0.003864617 37 1 0.001860309 -0.000741706 -0.001065085 38 1 -0.000364799 0.001648664 -0.000671867 39 1 0.000162440 0.002509365 0.000484403 40 1 -0.001157988 0.002702655 0.000772893 41 1 -0.000526856 0.002982860 -0.000259478 42 1 0.002420541 -0.000383564 0.004534614 43 1 -0.000445445 -0.001538103 0.000977667 44 1 -0.000363607 -0.000297096 -0.001330299 ------------------------------------------------------------------- Cartesian Forces: Max 0.008556286 RMS 0.002183283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008511807 RMS 0.001553372 Search for a local minimum. Step number 3 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.12D-02 DEPred=-2.00D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-01 DXNew= 8.4853D-01 2.1420D+00 Trust test= 1.06D+00 RLast= 7.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00238 0.00243 0.00376 0.00391 Eigenvalues --- 0.00974 0.01429 0.01443 0.01652 0.01805 Eigenvalues --- 0.01814 0.02798 0.02802 0.02818 0.02819 Eigenvalues --- 0.02823 0.02827 0.02844 0.02844 0.02857 Eigenvalues --- 0.02863 0.02865 0.02866 0.02866 0.02870 Eigenvalues --- 0.02873 0.02881 0.03376 0.03631 0.04744 Eigenvalues --- 0.04767 0.05047 0.05102 0.05143 0.05551 Eigenvalues --- 0.05684 0.05691 0.05728 0.06135 0.06816 Eigenvalues --- 0.07948 0.08394 0.08444 0.09248 0.09604 Eigenvalues --- 0.10437 0.11028 0.11153 0.12062 0.12262 Eigenvalues --- 0.13263 0.14667 0.15956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16032 0.17423 0.17780 0.20068 0.21898 Eigenvalues --- 0.21990 0.22000 0.22000 0.22000 0.22003 Eigenvalues --- 0.22659 0.23465 0.23472 0.24988 0.25004 Eigenvalues --- 0.28017 0.28547 0.28560 0.28616 0.29496 Eigenvalues --- 0.29569 0.31295 0.31778 0.31849 0.32003 Eigenvalues --- 0.32038 0.32096 0.32152 0.32188 0.32206 Eigenvalues --- 0.32286 0.32493 0.33154 0.33198 0.33215 Eigenvalues --- 0.33236 0.33298 0.33309 0.33348 0.33355 Eigenvalues --- 0.33480 0.33587 0.38058 0.39353 0.41393 Eigenvalues --- 0.42466 0.42928 0.43644 0.50284 0.50288 Eigenvalues --- 0.50430 0.50522 0.54058 0.55894 0.55953 Eigenvalues --- 0.56463 0.56602 0.56672 0.56972 0.57099 Eigenvalues --- 0.59746 RFO step: Lambda=-5.71506094D-03 EMin= 2.30818698D-03 Quartic linear search produced a step of -0.03663. Iteration 1 RMS(Cart)= 0.13576152 RMS(Int)= 0.00526901 Iteration 2 RMS(Cart)= 0.01040228 RMS(Int)= 0.00037503 Iteration 3 RMS(Cart)= 0.00005910 RMS(Int)= 0.00037310 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73051 0.00043 -0.00090 0.00259 0.00170 2.73221 R2 2.90890 -0.00069 -0.00016 -0.00267 -0.00283 2.90607 R3 2.90313 0.00066 -0.00020 0.00214 0.00194 2.90507 R4 2.92319 0.00038 -0.00010 0.00171 0.00161 2.92480 R5 1.81895 -0.00034 -0.00076 0.00090 0.00014 1.81909 R6 2.63742 -0.00066 -0.00153 0.00100 -0.00053 2.63689 R7 2.64745 -0.00001 -0.00172 0.00242 0.00070 2.64815 R8 2.63485 -0.00061 -0.00162 0.00121 -0.00041 2.63444 R9 2.03883 0.00129 0.00093 0.00115 0.00208 2.04091 R10 2.62689 -0.00139 -0.00150 -0.00048 -0.00198 2.62490 R11 2.04295 0.00178 0.00097 0.00261 0.00359 2.04654 R12 2.63195 -0.00075 -0.00162 0.00089 -0.00073 2.63122 R13 2.04267 0.00168 0.00095 0.00237 0.00332 2.04599 R14 2.62664 -0.00118 -0.00148 -0.00006 -0.00155 2.62510 R15 2.04331 0.00163 0.00091 0.00230 0.00321 2.04652 R16 2.04438 0.00139 0.00089 0.00165 0.00254 2.04692 R17 2.63648 -0.00053 -0.00154 0.00134 -0.00019 2.63629 R18 2.64016 -0.00037 -0.00158 0.00159 0.00002 2.64018 R19 2.63291 -0.00050 -0.00159 0.00134 -0.00024 2.63267 R20 2.03933 0.00118 0.00095 0.00088 0.00183 2.04116 R21 2.62945 -0.00137 -0.00158 -0.00030 -0.00188 2.62758 R22 2.04378 0.00163 0.00088 0.00237 0.00326 2.04703 R23 2.63080 -0.00066 -0.00162 0.00104 -0.00058 2.63021 R24 2.04299 0.00167 0.00096 0.00230 0.00326 2.04625 R25 2.62921 -0.00116 -0.00153 0.00012 -0.00141 2.62781 R26 2.04319 0.00173 0.00095 0.00250 0.00345 2.04664 R27 2.04429 0.00150 0.00089 0.00191 0.00280 2.04709 R28 2.88452 0.00079 0.00051 0.00143 0.00193 2.88645 R29 2.06199 -0.00098 0.00080 -0.00426 -0.00346 2.05853 R30 2.06012 0.00127 0.00096 0.00130 0.00226 2.06239 R31 2.87584 0.00851 -0.00227 0.02014 0.01787 2.89372 R32 2.07224 -0.00182 0.00118 -0.00963 -0.00846 2.06379 R33 2.05160 0.00423 0.00100 0.01033 0.01134 2.06294 R34 2.87172 0.00212 0.00101 0.00375 0.00476 2.87647 R35 2.74499 -0.00484 -0.00027 -0.01201 -0.01310 2.73189 R36 2.69330 0.00648 0.00023 0.01359 0.01341 2.70671 R37 2.05411 0.00210 0.00109 0.00350 0.00459 2.05869 R38 2.05626 0.00162 0.00104 0.00235 0.00339 2.05965 R39 2.05652 0.00192 0.00093 0.00346 0.00439 2.06091 R40 2.68512 0.00210 -0.00043 0.00654 0.00611 2.69123 R41 2.87530 -0.00015 -0.00025 -0.00127 -0.00090 2.87441 R42 2.06792 -0.00093 0.00076 -0.00379 -0.00303 2.06489 R43 2.05208 0.00270 0.00119 0.00500 0.00619 2.05827 R44 2.69880 0.00194 -0.00048 0.00357 0.00366 2.70246 R45 2.05611 0.00202 0.00111 0.00320 0.00431 2.06042 R46 2.06664 0.00152 0.00095 0.00224 0.00319 2.06983 A1 1.90135 -0.00205 -0.00164 -0.00940 -0.01103 1.89032 A2 1.88384 0.00219 0.00136 0.00873 0.01008 1.89392 A3 1.86672 -0.00043 -0.00015 -0.00236 -0.00247 1.86424 A4 1.92017 -0.00036 -0.00003 -0.00117 -0.00117 1.91900 A5 1.95320 0.00287 0.00093 0.01255 0.01348 1.96669 A6 1.93620 -0.00224 -0.00047 -0.00852 -0.00899 1.92722 A7 1.89541 -0.00027 0.00019 -0.00310 -0.00291 1.89250 A8 2.15874 0.00091 0.00009 0.00348 0.00356 2.16230 A9 2.06173 -0.00037 0.00016 -0.00222 -0.00207 2.05966 A10 2.06208 -0.00054 -0.00028 -0.00099 -0.00127 2.06081 A11 2.10904 0.00010 0.00023 -0.00017 0.00006 2.10910 A12 2.10224 0.00015 0.00042 -0.00019 0.00022 2.10246 A13 2.07191 -0.00025 -0.00065 0.00037 -0.00028 2.07162 A14 2.10162 0.00014 -0.00005 0.00057 0.00052 2.10215 A15 2.08585 -0.00006 0.00026 -0.00091 -0.00065 2.08520 A16 2.09571 -0.00008 -0.00021 0.00034 0.00013 2.09584 A17 2.08273 0.00008 -0.00009 0.00023 0.00014 2.08287 A18 2.10018 -0.00005 0.00002 -0.00010 -0.00008 2.10010 A19 2.10028 -0.00003 0.00006 -0.00013 -0.00007 2.10021 A20 2.09680 -0.00007 0.00000 -0.00046 -0.00046 2.09633 A21 2.09794 -0.00010 -0.00012 -0.00021 -0.00034 2.09760 A22 2.08843 0.00016 0.00012 0.00064 0.00076 2.08918 A23 2.11408 0.00027 0.00018 0.00079 0.00097 2.11505 A24 2.08523 -0.00033 0.00021 -0.00242 -0.00222 2.08301 A25 2.08385 0.00005 -0.00039 0.00159 0.00119 2.08505 A26 2.11043 0.00154 0.00022 0.00506 0.00528 2.11571 A27 2.10295 -0.00123 0.00019 -0.00529 -0.00510 2.09785 A28 2.06943 -0.00031 -0.00042 0.00009 -0.00034 2.06909 A29 2.10568 -0.00008 0.00034 -0.00105 -0.00071 2.10497 A30 2.08285 -0.00030 0.00069 -0.00388 -0.00319 2.07966 A31 2.09462 0.00038 -0.00103 0.00492 0.00389 2.09851 A32 2.10103 0.00017 -0.00011 0.00095 0.00083 2.10185 A33 2.08628 -0.00001 0.00021 -0.00044 -0.00023 2.08604 A34 2.09588 -0.00016 -0.00010 -0.00050 -0.00060 2.09529 A35 2.08299 0.00004 -0.00004 -0.00001 -0.00005 2.08294 A36 2.10080 -0.00002 -0.00007 0.00026 0.00019 2.10099 A37 2.09940 -0.00002 0.00011 -0.00026 -0.00014 2.09925 A38 2.09762 -0.00001 -0.00001 -0.00015 -0.00016 2.09746 A39 2.09739 -0.00007 -0.00019 0.00016 -0.00003 2.09736 A40 2.08815 0.00009 0.00020 -0.00001 0.00020 2.08834 A41 2.10959 0.00019 0.00023 0.00023 0.00046 2.11005 A42 2.09283 -0.00018 0.00009 -0.00120 -0.00111 2.09172 A43 2.08076 -0.00002 -0.00032 0.00096 0.00064 2.08140 A44 1.98352 -0.00016 0.00020 -0.00284 -0.00265 1.98087 A45 1.85814 0.00003 0.00067 -0.00224 -0.00157 1.85656 A46 1.91269 -0.00039 0.00013 -0.00553 -0.00541 1.90728 A47 1.92402 -0.00011 -0.00079 0.00159 0.00080 1.92482 A48 1.90510 0.00013 -0.00039 0.00059 0.00018 1.90528 A49 1.87721 0.00054 0.00020 0.00907 0.00927 1.88648 A50 2.03799 0.00589 0.00447 0.00871 0.01342 2.05141 A51 1.88692 0.00042 -0.00134 0.01447 0.01299 1.89991 A52 1.93834 -0.00438 0.00005 -0.02621 -0.02547 1.91287 A53 1.88179 -0.00441 -0.00709 -0.00870 -0.01608 1.86571 A54 1.86485 0.00045 0.00276 0.00085 0.00408 1.86893 A55 1.84384 0.00167 -0.00027 0.01167 0.01135 1.85519 A56 1.94161 -0.00460 -0.00115 -0.01369 -0.01513 1.92648 A57 1.96479 0.00267 -0.00405 0.02706 0.02374 1.98852 A58 1.92281 0.00336 0.00564 0.00177 0.00777 1.93058 A59 1.85520 0.00186 0.00065 0.00028 0.00123 1.85643 A60 1.91919 0.00083 -0.00037 -0.00409 -0.00402 1.91517 A61 1.85730 -0.00415 -0.00107 -0.01156 -0.01414 1.84317 A62 1.90689 0.00064 0.00093 0.00118 0.00211 1.90900 A63 1.93082 -0.00054 0.00021 -0.00386 -0.00364 1.92718 A64 1.92217 0.00034 0.00081 -0.00085 -0.00004 1.92214 A65 1.90091 0.00002 -0.00055 0.00243 0.00189 1.90280 A66 1.90093 -0.00044 -0.00095 0.00078 -0.00016 1.90077 A67 1.90175 -0.00003 -0.00053 0.00042 -0.00011 1.90164 A68 1.84488 0.00639 0.00041 0.04841 0.04581 1.89069 A69 1.79124 -0.00264 -0.00100 0.00336 0.00120 1.79245 A70 1.93954 0.00039 -0.00076 0.00874 0.00867 1.94821 A71 1.90096 0.00152 0.00064 -0.00581 -0.00510 1.89586 A72 1.93493 0.00125 0.00052 0.00089 0.00096 1.93589 A73 1.99189 0.00011 -0.00014 -0.00029 0.00052 1.99241 A74 1.90319 -0.00065 0.00059 -0.00598 -0.00548 1.89772 A75 1.80003 0.00056 0.00024 0.00266 0.00175 1.80178 A76 1.99791 -0.00134 -0.00001 -0.01225 -0.01202 1.98589 A77 1.93823 0.00066 -0.00041 0.00881 0.00862 1.94685 A78 1.90675 0.00093 0.00066 -0.00473 -0.00402 1.90273 A79 1.91173 -0.00100 -0.00078 0.00677 0.00660 1.91833 A80 1.90561 0.00018 0.00026 -0.00058 -0.00040 1.90520 A81 1.89972 0.00087 0.00014 0.01304 0.01077 1.91050 D1 0.08342 0.00116 -0.00020 0.02177 0.02158 0.10500 D2 2.16799 0.00083 -0.00041 0.02009 0.01967 2.18766 D3 -2.03078 -0.00088 -0.00032 0.01341 0.01308 -2.01770 D4 -2.04828 0.00032 0.00060 -0.00745 -0.00684 -2.05512 D5 1.05408 0.00046 0.00005 0.00056 0.00062 1.05470 D6 2.17308 -0.00091 -0.00006 -0.01175 -0.01181 2.16127 D7 -1.00775 -0.00077 -0.00061 -0.00375 -0.00435 -1.01210 D8 0.01218 0.00021 -0.00009 -0.00880 -0.00891 0.00327 D9 3.11454 0.00035 -0.00064 -0.00079 -0.00145 3.11309 D10 0.24795 -0.00036 0.00355 -0.07943 -0.07588 0.17207 D11 -2.92343 -0.00051 0.00339 -0.08497 -0.08159 -3.00502 D12 2.32056 -0.00174 0.00235 -0.08626 -0.08391 2.23665 D13 -0.85083 -0.00189 0.00219 -0.09180 -0.08962 -0.94044 D14 -1.79188 0.00011 0.00319 -0.07701 -0.07381 -1.86569 D15 1.31993 -0.00005 0.00303 -0.08255 -0.07952 1.24041 D16 -1.03633 -0.00063 -0.00217 0.01643 0.01425 -1.02208 D17 1.08504 -0.00085 -0.00257 0.01511 0.01254 1.09757 D18 3.11035 -0.00040 -0.00190 0.02177 0.01985 3.13020 D19 -3.11734 0.00050 -0.00060 0.02219 0.02158 -3.09575 D20 -0.99596 0.00028 -0.00100 0.02087 0.01987 -0.97610 D21 1.02935 0.00073 -0.00033 0.02753 0.02718 1.05653 D22 1.01398 0.00054 -0.00089 0.02089 0.02002 1.03400 D23 3.13535 0.00032 -0.00128 0.01957 0.01831 -3.12953 D24 -1.12253 0.00077 -0.00062 0.02623 0.02562 -1.09690 D25 3.09933 0.00017 -0.00041 0.00745 0.00704 3.10637 D26 -0.04036 -0.00002 0.00007 0.00053 0.00061 -0.03975 D27 -0.00302 0.00002 0.00013 -0.00053 -0.00041 -0.00343 D28 3.14048 -0.00016 0.00062 -0.00745 -0.00684 3.13364 D29 -3.09714 -0.00009 0.00012 -0.00334 -0.00320 -3.10034 D30 0.05092 0.00010 -0.00044 0.00372 0.00329 0.05421 D31 0.00743 0.00008 -0.00039 0.00432 0.00393 0.01136 D32 -3.12770 0.00027 -0.00095 0.01138 0.01042 -3.11727 D33 -0.00240 -0.00010 0.00006 -0.00262 -0.00255 -0.00495 D34 -3.14032 -0.00013 0.00032 -0.00440 -0.00408 3.13879 D35 3.13732 0.00009 -0.00041 0.00418 0.00377 3.14109 D36 -0.00060 0.00006 -0.00015 0.00240 0.00224 0.00164 D37 0.00352 0.00007 0.00000 0.00202 0.00202 0.00554 D38 -3.13986 -0.00001 0.00027 -0.00123 -0.00096 -3.14082 D39 3.14142 0.00010 -0.00025 0.00381 0.00355 -3.13821 D40 -0.00196 0.00002 0.00001 0.00056 0.00057 -0.00138 D41 0.00084 0.00004 -0.00026 0.00173 0.00147 0.00230 D42 3.13476 -0.00009 0.00042 -0.00426 -0.00384 3.13093 D43 -3.13897 0.00011 -0.00053 0.00498 0.00445 -3.13452 D44 -0.00505 -0.00002 0.00015 -0.00101 -0.00085 -0.00590 D45 -0.00642 -0.00011 0.00046 -0.00497 -0.00451 -0.01093 D46 3.12871 -0.00030 0.00102 -0.01204 -0.01102 3.11769 D47 -3.14039 0.00002 -0.00021 0.00098 0.00077 -3.13962 D48 -0.00526 -0.00017 0.00034 -0.00608 -0.00574 -0.01100 D49 3.12079 -0.00030 0.00057 -0.01075 -0.01020 3.11059 D50 -0.02959 -0.00031 0.00103 -0.01301 -0.01199 -0.04157 D51 0.00842 -0.00013 0.00072 -0.00522 -0.00450 0.00392 D52 3.14124 -0.00014 0.00118 -0.00748 -0.00629 3.13495 D53 -3.11655 0.00021 -0.00073 0.00989 0.00914 -3.10741 D54 0.02549 0.00039 -0.00071 0.01484 0.01412 0.03961 D55 -0.00406 0.00009 -0.00088 0.00456 0.00368 -0.00037 D56 3.13798 0.00026 -0.00086 0.00951 0.00866 -3.13654 D57 -0.00494 0.00004 -0.00013 0.00142 0.00130 -0.00365 D58 3.13574 0.00005 -0.00001 0.00127 0.00126 3.13700 D59 -3.13770 0.00006 -0.00059 0.00374 0.00314 -3.13456 D60 0.00298 0.00007 -0.00048 0.00359 0.00310 0.00609 D61 -0.00305 0.00008 -0.00033 0.00313 0.00281 -0.00025 D62 3.13608 0.00004 0.00008 0.00080 0.00088 3.13697 D63 3.13946 0.00007 -0.00044 0.00328 0.00284 -3.14089 D64 -0.00459 0.00003 -0.00003 0.00095 0.00092 -0.00368 D65 0.00740 -0.00012 0.00017 -0.00379 -0.00362 0.00378 D66 -3.14142 -0.00010 0.00042 -0.00404 -0.00363 3.13814 D67 -3.13174 -0.00008 -0.00024 -0.00146 -0.00170 -3.13344 D68 0.00263 -0.00006 0.00001 -0.00171 -0.00170 0.00092 D69 -0.00385 0.00004 0.00044 -0.00008 0.00036 -0.00349 D70 3.13730 -0.00014 0.00042 -0.00500 -0.00459 3.13272 D71 -3.13825 0.00002 0.00020 0.00017 0.00036 -3.13789 D72 0.00289 -0.00016 0.00018 -0.00475 -0.00458 -0.00169 D73 3.05445 0.00164 0.00477 0.06179 0.06647 3.12092 D74 -1.10451 0.00026 -0.00285 0.06789 0.06511 -1.03940 D75 0.91074 0.00013 -0.00391 0.07605 0.07217 0.98291 D76 0.97022 0.00180 0.00434 0.06544 0.06969 1.03991 D77 3.09444 0.00041 -0.00328 0.07154 0.06833 -3.12041 D78 -1.17349 0.00028 -0.00434 0.07970 0.07539 -1.09810 D79 -1.08805 0.00113 0.00478 0.05311 0.05780 -1.03025 D80 1.03617 -0.00026 -0.00284 0.05920 0.05644 1.09261 D81 3.05143 -0.00039 -0.00389 0.06737 0.06349 3.11492 D82 3.02131 0.00079 -0.00281 0.02064 0.01807 3.03938 D83 -1.18167 0.00179 -0.00512 0.02984 0.02504 -1.15663 D84 0.88835 0.00054 -0.00571 0.03391 0.02808 0.91643 D85 0.89441 -0.00034 0.00196 0.00247 0.00455 0.89895 D86 2.97461 0.00066 -0.00035 0.01167 0.01152 2.98613 D87 -1.23855 -0.00059 -0.00094 0.01574 0.01456 -1.22399 D88 -1.08060 -0.00042 0.00449 -0.00729 -0.00288 -1.08348 D89 0.99961 0.00058 0.00217 0.00191 0.00409 1.00370 D90 3.06963 -0.00067 0.00159 0.00598 0.00713 3.07676 D91 -3.09154 -0.00013 -0.00323 -0.00466 -0.00787 -3.09941 D92 -0.99901 -0.00003 -0.00318 -0.00330 -0.00646 -1.00547 D93 1.10441 -0.00019 -0.00316 -0.00583 -0.00897 1.09544 D94 1.04713 -0.00186 0.00188 -0.02990 -0.02870 1.01843 D95 3.13966 -0.00177 0.00193 -0.02854 -0.02729 3.11237 D96 -1.04011 -0.00193 0.00195 -0.03107 -0.02980 -1.06991 D97 -0.95648 0.00159 0.00296 -0.01450 -0.01088 -0.96736 D98 1.13605 0.00169 0.00301 -0.01314 -0.00947 1.12658 D99 -3.04372 0.00153 0.00303 -0.01567 -0.01198 -3.05570 D100 1.68816 0.00500 0.00122 0.13793 0.13917 1.82732 D101 -2.46517 0.00216 -0.00200 0.13751 0.13567 -2.32950 D102 -0.41985 0.00202 -0.00262 0.12740 0.12494 -0.29491 D103 -2.10870 -0.00499 0.00441 -0.13772 -0.13290 -2.24159 D104 2.02834 -0.00202 0.00197 -0.11892 -0.11635 1.91199 D105 0.02607 -0.00238 0.00194 -0.11104 -0.10839 -0.08233 D106 0.61872 -0.00073 0.00207 -0.09288 -0.09233 0.52639 D107 -1.45029 -0.00089 0.00234 -0.09987 -0.09822 -1.54851 D108 2.73592 -0.00131 0.00166 -0.09414 -0.09349 2.64243 D109 -0.59361 0.00185 -0.00062 0.03847 0.03730 -0.55631 D110 -2.66294 0.00105 -0.00158 0.04878 0.04714 -2.61580 D111 1.45261 0.00130 -0.00159 0.05189 0.05005 1.50266 D112 1.47865 0.00141 -0.00182 0.05095 0.04856 1.52721 D113 -0.59068 0.00061 -0.00278 0.06126 0.05840 -0.53228 D114 -2.75831 0.00086 -0.00279 0.06437 0.06131 -2.69700 D115 -2.64738 0.00162 -0.00071 0.04348 0.04242 -2.60496 D116 1.56648 0.00082 -0.00167 0.05379 0.05226 1.61874 D117 -0.60116 0.00107 -0.00168 0.05690 0.05517 -0.54599 D118 0.34581 0.00143 -0.00071 0.05015 0.04949 0.39530 D119 2.47761 0.00064 -0.00024 0.03498 0.03446 2.51207 D120 -1.71902 0.00082 -0.00000 0.03548 0.03550 -1.68352 Item Value Threshold Converged? Maximum Force 0.008512 0.000450 NO RMS Force 0.001553 0.000300 NO Maximum Displacement 0.658677 0.001800 NO RMS Displacement 0.140320 0.001200 NO Predicted change in Energy=-3.653160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058759 -0.092792 0.070571 2 8 0 -0.163273 -0.179041 1.510028 3 1 0 0.724049 -0.148429 1.882000 4 6 0 1.430710 -0.138964 -0.309242 5 6 0 2.100741 0.898834 -0.958185 6 6 0 3.463840 0.806367 -1.235478 7 6 0 4.182686 -0.322594 -0.863811 8 6 0 3.526953 -1.366356 -0.216277 9 6 0 2.166704 -1.275870 0.050643 10 1 0 1.662571 -2.103297 0.534890 11 1 0 4.072008 -2.257062 0.070747 12 1 0 5.241400 -0.392097 -1.079474 13 1 0 3.961112 1.623973 -1.742520 14 1 0 1.569541 1.789621 -1.259394 15 6 0 -0.794560 -1.293959 -0.545120 16 6 0 -1.591384 -2.131562 0.235708 17 6 0 -2.281839 -3.194713 -0.342088 18 6 0 -2.190125 -3.434344 -1.708662 19 6 0 -1.401016 -2.600755 -2.495860 20 6 0 -0.708976 -1.542429 -1.917305 21 1 0 -0.092590 -0.908017 -2.542665 22 1 0 -1.317458 -2.777064 -3.561179 23 1 0 -2.723720 -4.263485 -2.156234 24 1 0 -2.892164 -3.836672 0.281457 25 1 0 -1.659672 -1.952153 1.298645 26 6 0 -0.741003 1.231503 -0.349283 27 6 0 -2.205306 1.323501 0.075503 28 6 0 -2.962957 2.608855 -0.268987 29 6 0 -4.434218 2.470988 0.096209 30 1 0 -4.965233 3.376684 -0.194582 31 1 0 -4.875969 1.618877 -0.420211 32 1 0 -4.542113 2.328083 1.171995 33 8 0 -2.478485 3.779659 0.427018 34 6 0 -1.726273 4.566999 -0.490831 35 6 0 -2.397064 4.261585 -1.821400 36 8 0 -2.837068 2.910056 -1.663619 37 1 0 -1.723294 4.318337 -2.676751 38 1 0 -3.257608 4.915895 -1.997599 39 1 0 -0.674464 4.271351 -0.507245 40 1 0 -1.791387 5.611261 -0.188152 41 1 0 -2.757269 0.498115 -0.379221 42 1 0 -2.282619 1.185403 1.155630 43 1 0 -0.163630 2.033274 0.109451 44 1 0 -0.674601 1.343304 -1.432877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445821 0.000000 3 H 1.974123 0.962622 0.000000 4 C 1.537825 2.419117 2.302390 0.000000 5 C 2.589421 3.518472 3.325461 1.395382 0.000000 6 C 3.863024 4.654543 4.258727 2.425939 1.394087 7 C 4.349223 4.954097 4.419500 2.813298 2.415634 8 C 3.815964 4.243537 3.707072 2.430920 2.777695 9 C 2.520467 2.960005 2.589642 1.401342 2.398211 10 H 2.687136 2.826191 2.552849 2.150563 3.381427 11 H 4.663401 4.932272 4.351529 3.406933 3.860605 12 H 5.431747 5.996782 5.407047 3.895985 3.397786 13 H 4.732224 5.553420 5.172729 3.400760 2.145224 14 H 2.821993 3.814180 3.786720 2.154414 1.080001 15 C 1.537296 2.421817 3.083719 2.518229 3.655370 16 C 2.555933 2.734179 3.464726 3.660665 4.923461 17 C 3.838526 4.124673 4.823046 4.808502 6.028574 18 C 4.344463 5.006505 5.672962 5.091989 6.144199 19 C 3.831200 4.841884 5.449354 4.342854 5.184001 20 C 2.544775 3.728703 4.293194 3.022223 3.843720 21 H 2.737652 4.118340 4.563062 2.810705 3.253612 22 H 4.688203 5.813691 6.380099 5.008701 5.654369 23 H 5.427278 6.056405 6.717747 6.138594 7.166608 24 H 4.699924 4.725938 5.407575 5.719196 6.992197 25 H 2.743777 2.329768 3.045628 3.927266 5.230881 26 C 1.547737 2.404255 3.004864 2.568291 2.925225 27 C 2.571687 2.912970 3.743144 3.937949 4.448696 28 C 3.981025 4.333070 5.081670 5.182320 5.388897 29 C 5.071318 5.221352 6.054594 6.432232 6.803610 30 H 6.015069 6.213510 7.007606 7.299384 7.526674 31 H 5.135775 5.400726 6.307436 6.548016 7.034370 32 H 5.212891 5.057092 5.862566 6.629856 7.120951 33 O 4.580175 4.712157 5.272862 5.583860 5.584555 34 C 4.980906 5.382500 5.819765 5.669709 5.321644 35 C 5.292242 5.983929 6.550172 6.025223 5.681857 36 O 4.443367 5.173368 5.882797 5.417082 5.378161 37 H 5.456786 6.339495 6.835473 5.951501 5.410149 38 H 6.292607 6.916411 7.520124 7.098061 6.777099 39 H 4.445076 4.912911 5.215245 4.890995 4.390784 40 H 5.967006 6.249974 6.617173 6.592546 6.160242 41 H 2.798828 3.279729 4.201275 4.236736 4.908771 42 H 2.785083 2.545375 3.368497 4.205782 4.874852 43 H 2.129006 2.618388 2.947835 2.726874 2.748486 44 H 2.168406 3.352563 3.894855 2.809271 2.850511 6 7 8 9 10 6 C 0.000000 7 C 1.389039 0.000000 8 C 2.400725 1.392381 0.000000 9 C 2.769905 2.410217 1.389141 0.000000 10 H 3.852910 3.387956 2.140853 1.083181 0.000000 11 H 3.385364 2.151236 1.082971 2.143205 2.458548 12 H 2.149505 1.082689 2.152585 3.392930 4.282802 13 H 1.082983 2.147172 3.385259 3.852846 4.935831 14 H 2.134415 3.383262 3.857427 3.386743 4.287530 15 C 4.798117 5.081151 4.334611 3.020653 2.803381 16 C 6.029188 6.149895 5.194921 3.858716 3.267803 17 C 7.058300 7.093049 6.091041 4.860630 4.185529 18 C 7.083420 7.142093 6.260093 5.170698 4.652793 19 C 6.071561 6.247506 5.568224 4.579151 4.338027 20 C 4.836747 5.150360 4.568106 3.494768 3.457177 21 H 4.158851 4.630255 4.327037 3.459042 3.739068 22 H 6.411760 6.599379 6.053659 5.238151 5.110021 23 H 8.052147 8.056018 7.157353 6.141041 5.581049 24 H 8.016088 7.982098 6.896032 5.674779 4.880003 25 H 6.346777 6.439319 5.435000 4.081179 3.412252 26 C 4.318192 5.188706 4.998201 3.860261 4.204738 27 C 5.841687 6.663211 6.338711 5.086434 5.187914 28 C 6.744389 7.746447 7.610783 6.442567 6.651775 29 C 8.180689 9.109159 8.843252 7.590335 7.634616 30 H 8.873515 9.890246 9.726979 8.518856 8.630765 31 H 8.418862 9.274984 8.919770 7.628925 7.584148 32 H 8.497460 9.343058 8.982539 7.697670 7.651218 33 O 6.849495 7.928804 7.934771 6.875886 7.195078 34 C 6.452451 7.678739 7.929468 7.041844 7.551769 35 C 6.828765 8.076187 8.327312 7.415924 7.908506 36 O 6.656595 7.769599 7.802773 6.745250 7.086177 37 H 6.427873 7.726940 8.120022 7.339339 7.938268 38 H 7.914980 9.169800 9.416478 8.482712 8.938161 39 H 5.446282 6.695026 7.037066 6.257406 6.869054 40 H 7.197313 8.447290 8.773407 7.947080 8.483338 41 H 6.287319 7.005096 6.557000 5.251410 5.209408 42 H 6.235611 6.939191 6.491897 5.203396 5.173527 43 H 4.058654 5.038632 5.028318 4.047758 4.541721 44 H 4.177793 5.166459 5.145428 4.139313 4.605815 11 12 13 14 15 11 H 0.000000 12 H 2.483663 0.000000 13 H 4.285169 2.478569 0.000000 14 H 4.940370 4.274904 2.445498 0.000000 15 C 4.999035 6.126313 5.706532 3.950649 0.000000 16 C 5.667185 7.172335 6.989109 5.253804 1.395063 17 C 6.435915 8.062104 8.009705 6.365387 2.422000 18 C 6.615633 8.054732 7.964009 6.451879 2.807611 19 C 6.054717 7.141849 6.867915 5.443202 2.425055 20 C 5.226937 6.118186 5.645031 4.089871 1.397123 21 H 5.098404 5.555047 4.845999 3.418584 2.152185 22 H 6.519788 7.407128 7.109145 5.872613 3.401416 23 H 7.427456 8.921333 8.917415 7.475058 3.890428 24 H 7.144176 8.937119 8.993470 7.344126 3.398317 25 H 5.869656 7.464183 7.323290 5.565272 2.140352 26 C 5.959160 6.241666 4.919860 2.545272 2.533610 27 C 7.226696 7.728562 6.435853 4.030966 3.037511 28 C 8.560567 8.773487 7.147309 4.711220 4.473271 29 C 9.731957 10.158596 8.635966 6.192499 5.275721 30 H 10.652757 10.916140 9.227553 6.808515 6.271546 31 H 9.763721 10.336334 8.935464 6.502152 5.015786 32 H 9.820356 10.401232 9.016374 6.599539 5.487424 33 O 8.915038 8.903353 7.128975 4.815678 5.433438 34 C 8.972360 8.572490 6.524911 4.378003 5.934801 35 C 9.376667 8.975152 6.884012 4.707486 5.921231 36 O 8.800140 8.746833 6.919211 4.564754 4.805894 37 H 9.185322 8.558413 6.359627 4.387034 6.074888 38 H 10.461962 10.062349 7.937993 5.798268 6.836562 39 H 8.092172 7.554643 5.479331 3.429325 5.566734 40 H 9.816157 9.289502 7.169781 5.200801 6.985926 41 H 7.377838 8.078461 6.947142 4.600432 2.662945 42 H 7.308134 8.005938 6.897520 4.586563 3.354713 43 H 6.029022 6.042376 4.539914 2.221933 3.449205 44 H 6.144414 6.175401 4.654513 2.294661 2.785257 16 17 18 19 20 16 C 0.000000 17 C 1.393149 0.000000 18 C 2.415845 1.390453 0.000000 19 C 2.778101 2.401535 1.391849 0.000000 20 C 2.400247 2.772227 2.411778 1.390575 0.000000 21 H 3.385676 3.855428 3.387852 2.139984 1.083276 22 H 3.861095 3.386297 2.150670 1.083038 2.144037 23 H 3.398332 2.151431 1.082829 2.151642 3.394175 24 H 2.145115 1.083243 2.148325 3.385927 3.855439 25 H 1.080133 2.150128 3.394432 3.858219 3.378466 26 C 3.517893 4.686749 5.071292 4.441803 3.186600 27 C 3.512838 4.538116 5.081394 4.760102 3.797873 28 C 4.960593 5.843857 6.260207 5.876960 5.003053 29 C 5.411528 6.076595 6.570119 6.453039 5.834310 30 H 6.473699 7.099691 7.508912 7.330027 6.729128 31 H 5.028372 5.468662 5.865911 5.847129 5.440494 32 H 5.428800 6.156505 6.858250 6.900224 6.262394 33 O 5.980475 7.019406 7.529019 7.100270 6.078785 34 C 6.739197 7.782991 8.106772 7.450008 6.355692 35 C 6.764108 7.602501 7.699536 6.966973 6.045281 36 O 5.529655 6.270799 6.377458 5.755337 4.941432 37 H 7.078207 7.887239 7.826825 6.928954 5.996180 38 H 7.578299 8.335154 8.423152 7.758558 6.943480 39 H 6.510762 7.638916 7.944707 7.190848 5.982432 40 H 7.756995 8.820965 9.181172 8.539035 7.438875 41 H 2.941535 3.723491 4.189665 3.990310 3.274908 42 H 3.510886 4.629100 5.436431 5.333441 4.400039 43 H 4.404576 5.658847 6.107951 5.458296 4.146178 44 H 3.962242 4.936256 5.019840 4.148880 2.926313 21 22 23 24 25 21 H 0.000000 22 H 2.455811 0.000000 23 H 4.281511 2.482114 0.000000 24 H 4.938653 4.285827 2.480499 0.000000 25 H 4.278041 4.941202 4.290762 2.470854 0.000000 26 C 3.131919 5.168867 6.114829 5.541816 3.700715 27 C 4.037084 5.552330 6.038527 5.209757 3.538885 28 C 5.077107 6.523367 7.130778 6.469375 4.995880 29 C 6.101727 7.115668 7.304275 6.496062 5.357998 30 H 6.900348 7.906253 8.200282 7.520420 6.446159 31 H 5.811258 6.469388 6.499856 5.847293 5.104046 32 H 6.638471 7.672279 7.604763 6.443569 5.161872 33 O 6.040349 7.761721 8.451360 7.628945 5.855242 34 C 6.070811 7.970534 9.041344 8.519237 6.760622 35 C 5.705753 7.330413 8.537894 8.381461 6.992065 36 O 4.783572 6.184923 7.191328 7.021729 5.813979 37 H 5.476491 7.161817 8.655602 8.753366 7.424747 38 H 6.650743 8.086444 9.196261 9.051799 7.783875 39 H 5.595298 7.708443 8.930959 8.442764 6.554684 40 H 7.136570 9.053503 10.112033 9.523428 7.709290 41 H 3.709206 4.787975 5.082492 4.386920 3.166034 42 H 4.780797 6.235460 6.391665 5.133902 3.201995 43 H 3.961056 6.159886 7.164954 6.475395 4.419950 44 H 2.576590 4.681919 6.013170 5.889709 4.392222 26 27 28 29 30 26 C 0.000000 27 C 1.527446 0.000000 28 C 2.615459 1.531288 0.000000 29 C 3.921049 2.507031 1.522164 0.000000 30 H 4.740238 3.450464 2.145741 1.089413 0.000000 31 H 4.153677 2.732292 2.159291 1.089920 1.774474 32 H 4.238539 2.769864 2.156153 1.090587 1.773733 33 O 3.180344 2.496177 1.445655 2.376330 2.594743 34 C 3.480851 3.327234 2.326570 3.474312 3.463449 35 C 3.753807 3.502478 2.337036 3.321665 3.166240 36 O 2.989734 2.437381 1.432330 2.416746 2.627717 37 H 3.988803 4.095886 3.202565 4.295476 4.190232 38 H 4.756574 4.279064 2.897819 3.427246 2.921648 39 H 3.044676 3.372372 2.838637 4.212032 4.394188 40 H 4.506834 4.315754 3.223904 4.114211 3.881582 41 H 2.145713 1.092108 2.123602 2.632569 3.632541 42 H 2.154871 1.091661 2.125703 2.721118 3.717689 43 H 1.089327 2.161798 2.882836 4.292982 4.995256 44 H 1.091368 2.149107 2.862313 4.212421 4.906886 31 32 33 34 35 31 H 0.000000 32 H 1.774698 0.000000 33 O 3.336870 2.630708 0.000000 34 C 4.314741 3.963167 1.424140 0.000000 35 C 3.884869 4.159337 2.300927 1.521070 0.000000 36 O 2.714834 3.359551 2.292500 2.314035 1.430081 37 H 4.724237 5.169111 3.239425 2.200020 1.090327 38 H 3.997195 4.288713 2.788697 2.176481 1.095310 39 H 4.969491 4.642720 2.090239 1.092694 2.166668 40 H 5.050508 4.493969 2.050684 1.089192 2.203627 41 H 2.397223 2.990105 3.390616 4.198956 4.046398 42 H 3.065394 2.532055 2.701741 3.802045 4.282372 43 H 4.760085 4.515200 2.917064 3.036767 3.698890 44 H 4.330465 4.765795 3.556548 3.519328 3.410894 36 37 38 39 40 36 O 0.000000 37 H 2.061598 0.000000 38 H 2.076485 1.781136 0.000000 39 H 2.804850 2.410189 3.051103 0.000000 40 H 3.250687 2.805248 2.430523 1.773330 0.000000 41 H 2.733771 4.576226 4.731413 4.311818 5.207082 42 H 3.351121 4.981493 4.980967 3.856733 4.651375 43 H 3.325627 3.926447 4.724602 2.377026 3.942100 44 H 2.680339 3.390841 4.444575 3.070872 4.583886 41 42 43 44 41 H 0.000000 42 H 1.747406 0.000000 43 H 3.053274 2.510675 0.000000 44 H 2.482346 3.051397 1.765199 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.787527 -0.060831 -0.643365 2 8 0 0.747635 0.016742 -2.086553 3 1 0 1.336910 -0.655349 -2.443889 4 6 0 1.866709 -1.081055 -0.244096 5 6 0 1.603205 -2.257952 0.457738 6 6 0 2.625400 -3.159460 0.750790 7 6 0 3.928138 -2.903456 0.342421 8 6 0 4.205913 -1.732598 -0.358048 9 6 0 3.187332 -0.831339 -0.640778 10 1 0 3.419056 0.086755 -1.166789 11 1 0 5.218448 -1.514544 -0.674357 12 1 0 4.720419 -3.605256 0.570422 13 1 0 2.396386 -4.064892 1.299058 14 1 0 0.600557 -2.485427 0.788423 15 6 0 1.147567 1.327361 -0.089673 16 6 0 1.176573 2.450492 -0.916677 17 6 0 1.468572 3.708580 -0.394361 18 6 0 1.731598 3.864165 0.962094 19 6 0 1.700217 2.749613 1.795180 20 6 0 1.412765 1.493717 1.271925 21 1 0 1.400443 0.635179 1.932415 22 1 0 1.906149 2.854947 2.853229 23 1 0 1.962669 4.841715 1.366471 24 1 0 1.490565 4.568101 -1.053267 25 1 0 0.979114 2.332150 -1.971993 26 6 0 -0.628698 -0.477146 -0.178091 27 6 0 -1.724072 0.491343 -0.619989 28 6 0 -3.166478 0.153181 -0.232746 29 6 0 -4.100795 1.289073 -0.624903 30 1 0 -5.114206 1.050670 -0.303993 31 1 0 -3.787849 2.219534 -0.151371 32 1 0 -4.095163 1.423013 -1.707219 33 8 0 -3.681601 -1.036943 -0.871628 34 6 0 -3.702950 -2.087642 0.089491 35 6 0 -3.925142 -1.341200 1.396054 36 8 0 -3.266609 -0.091154 1.175033 37 1 0 -3.478912 -1.829511 2.262798 38 1 0 -4.990466 -1.172972 1.587072 39 1 0 -2.757423 -2.634986 0.108808 40 1 0 -4.502703 -2.780093 -0.169827 41 1 0 -1.508355 1.479729 -0.208575 42 1 0 -1.700649 0.599845 -1.705991 43 1 0 -0.809857 -1.467461 -0.594133 44 1 0 -0.640814 -0.559379 0.910107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3537041 0.2070391 0.1532460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1815.5257531287 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.04D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 9.75D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999922 0.006654 0.007726 -0.007232 Ang= 1.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.208047098 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172576 0.000256616 -0.000894004 2 8 0.000281432 -0.000649302 0.000436795 3 1 -0.000476011 0.000583730 -0.000148633 4 6 0.000048274 -0.000524840 0.000611255 5 6 0.000108219 -0.001121805 0.000266385 6 6 -0.000269840 -0.000789325 0.000432655 7 6 -0.000899922 0.000397373 0.000056524 8 6 -0.000932208 0.000532683 -0.000161390 9 6 0.001020032 0.000366310 -0.000331256 10 1 -0.000251289 -0.000412529 0.000093078 11 1 0.000291991 -0.000345051 0.000158005 12 1 0.000497306 -0.000023970 -0.000083021 13 1 0.000251334 0.000363842 -0.000259211 14 1 -0.000466286 0.000667957 -0.000152329 15 6 -0.000870228 -0.000099339 0.000637975 16 6 0.001143181 -0.000558963 -0.001157636 17 6 0.000504158 0.000220345 -0.000899836 18 6 0.000293720 0.000594033 0.000902219 19 6 0.000604953 0.000644592 0.000902819 20 6 -0.001244643 -0.000078388 0.000061541 21 1 0.000493031 0.000173910 -0.000326787 22 1 -0.000011047 -0.000114146 -0.000481333 23 1 -0.000377354 -0.000289780 -0.000212078 24 1 -0.000298276 -0.000317841 0.000251534 25 1 -0.000127280 0.000297811 0.000600869 26 6 0.000044587 0.000539464 -0.001040860 27 6 0.001308046 -0.001642271 0.002140096 28 6 -0.004242180 0.007002747 0.001090085 29 6 -0.000729293 0.000022430 -0.000052468 30 1 -0.000601298 0.000372758 0.000301364 31 1 -0.000293381 -0.000337835 -0.000233478 32 1 -0.000458200 0.000018313 0.000416315 33 8 0.005710696 -0.005438505 -0.001118398 34 6 -0.001436150 -0.001867080 -0.000857249 35 6 -0.004365465 -0.001013936 0.001432544 36 8 0.005850997 -0.000338332 -0.003015522 37 1 0.000129447 -0.000901267 -0.000360270 38 1 -0.000076697 0.000590724 -0.000162557 39 1 0.002094524 -0.001235635 0.001320109 40 1 -0.001358358 0.000519677 0.000129646 41 1 -0.000740116 0.000396117 -0.000782384 42 1 0.000310731 0.000331245 0.000358759 43 1 -0.000375892 0.002811328 0.000769657 44 1 0.000087330 0.000396133 -0.000639526 ------------------------------------------------------------------- Cartesian Forces: Max 0.007002747 RMS 0.001400968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007552821 RMS 0.001041129 Search for a local minimum. Step number 4 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.68D-03 DEPred=-3.65D-03 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 1.4270D+00 1.4966D+00 Trust test= 7.33D-01 RLast= 4.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00238 0.00260 0.00376 0.00389 Eigenvalues --- 0.01008 0.01214 0.01446 0.01671 0.01802 Eigenvalues --- 0.01817 0.02798 0.02802 0.02818 0.02819 Eigenvalues --- 0.02824 0.02828 0.02844 0.02844 0.02857 Eigenvalues --- 0.02863 0.02865 0.02866 0.02866 0.02870 Eigenvalues --- 0.02872 0.02881 0.03414 0.03604 0.04705 Eigenvalues --- 0.04777 0.05038 0.05113 0.05143 0.05573 Eigenvalues --- 0.05680 0.05710 0.05750 0.06111 0.06822 Eigenvalues --- 0.07970 0.08337 0.08541 0.09490 0.10014 Eigenvalues --- 0.10410 0.11027 0.11149 0.12108 0.12227 Eigenvalues --- 0.13114 0.14642 0.15951 0.15981 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16032 0.17351 0.17646 0.20026 0.21985 Eigenvalues --- 0.21998 0.22000 0.22000 0.22002 0.22096 Eigenvalues --- 0.23462 0.23469 0.24916 0.24918 0.27045 Eigenvalues --- 0.28026 0.28444 0.28650 0.28740 0.29486 Eigenvalues --- 0.29635 0.31342 0.31808 0.31872 0.31998 Eigenvalues --- 0.32043 0.32098 0.32124 0.32155 0.32204 Eigenvalues --- 0.32302 0.32896 0.33161 0.33188 0.33206 Eigenvalues --- 0.33224 0.33274 0.33310 0.33335 0.33358 Eigenvalues --- 0.33496 0.33601 0.37970 0.38477 0.41386 Eigenvalues --- 0.42482 0.43029 0.46661 0.50278 0.50284 Eigenvalues --- 0.50465 0.50522 0.53847 0.55897 0.55944 Eigenvalues --- 0.56463 0.56601 0.56672 0.56962 0.57088 Eigenvalues --- 0.59746 RFO step: Lambda=-2.23369228D-03 EMin= 2.30935853D-03 Quartic linear search produced a step of 0.09759. Iteration 1 RMS(Cart)= 0.08746592 RMS(Int)= 0.00211453 Iteration 2 RMS(Cart)= 0.00386123 RMS(Int)= 0.00021428 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00021425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73221 0.00030 0.00017 0.00158 0.00174 2.73395 R2 2.90607 -0.00071 -0.00028 -0.00226 -0.00254 2.90353 R3 2.90507 -0.00053 0.00019 -0.00109 -0.00090 2.90417 R4 2.92480 -0.00010 0.00016 -0.00022 -0.00006 2.92474 R5 1.81909 -0.00048 0.00001 -0.00049 -0.00048 1.81862 R6 2.63689 -0.00074 -0.00005 -0.00023 -0.00028 2.63661 R7 2.64815 -0.00006 0.00007 0.00140 0.00147 2.64962 R8 2.63444 -0.00036 -0.00004 0.00053 0.00049 2.63493 R9 2.04091 0.00082 0.00020 0.00293 0.00314 2.04404 R10 2.62490 -0.00057 -0.00019 -0.00009 -0.00028 2.62462 R11 2.04654 0.00051 0.00035 0.00216 0.00251 2.04906 R12 2.63122 -0.00013 -0.00007 0.00097 0.00090 2.63212 R13 2.04599 0.00050 0.00032 0.00209 0.00241 2.04840 R14 2.62510 -0.00071 -0.00015 -0.00029 -0.00044 2.62466 R15 2.04652 0.00047 0.00031 0.00197 0.00229 2.04881 R16 2.04692 0.00047 0.00025 0.00187 0.00212 2.04904 R17 2.63629 -0.00085 -0.00002 -0.00043 -0.00045 2.63584 R18 2.64018 -0.00026 0.00000 0.00077 0.00077 2.64095 R19 2.63267 -0.00020 -0.00002 0.00089 0.00086 2.63353 R20 2.04116 0.00065 0.00018 0.00231 0.00249 2.04364 R21 2.62758 -0.00075 -0.00018 -0.00033 -0.00051 2.62706 R22 2.04703 0.00050 0.00032 0.00208 0.00239 2.04943 R23 2.63021 -0.00006 -0.00006 0.00112 0.00107 2.63128 R24 2.04625 0.00050 0.00032 0.00207 0.00239 2.04864 R25 2.62781 -0.00092 -0.00014 -0.00070 -0.00084 2.62697 R26 2.04664 0.00049 0.00034 0.00208 0.00242 2.04907 R27 2.04709 0.00057 0.00027 0.00227 0.00254 2.04964 R28 2.88645 -0.00110 0.00019 -0.00381 -0.00362 2.88283 R29 2.05853 0.00219 -0.00034 0.00583 0.00549 2.06402 R30 2.06239 0.00068 0.00022 0.00248 0.00270 2.06509 R31 2.89372 -0.00205 0.00174 0.00238 0.00413 2.89784 R32 2.06379 0.00040 -0.00083 0.00070 -0.00013 2.06366 R33 2.06294 0.00029 0.00111 0.00252 0.00363 2.06657 R34 2.87647 0.00211 0.00046 0.00898 0.00944 2.88591 R35 2.73189 -0.00483 -0.00128 -0.01102 -0.01267 2.71923 R36 2.70671 0.00154 0.00131 0.00635 0.00730 2.71401 R37 2.05869 0.00052 0.00045 0.00234 0.00278 2.06148 R38 2.05965 0.00049 0.00033 0.00191 0.00224 2.06189 R39 2.06091 0.00045 0.00043 0.00198 0.00240 2.06331 R40 2.69123 -0.00220 0.00060 -0.00272 -0.00196 2.68927 R41 2.87441 0.00057 -0.00009 0.00105 0.00135 2.87575 R42 2.06489 0.00233 -0.00030 0.00622 0.00592 2.07082 R43 2.05827 0.00062 0.00060 0.00295 0.00355 2.06183 R44 2.70246 -0.00322 0.00036 -0.00770 -0.00718 2.69528 R45 2.06042 0.00032 0.00042 0.00163 0.00205 2.06247 R46 2.06983 0.00044 0.00031 0.00179 0.00210 2.07193 A1 1.89032 -0.00003 -0.00108 -0.00046 -0.00154 1.88879 A2 1.89392 0.00014 0.00098 0.00392 0.00491 1.89883 A3 1.86424 0.00012 -0.00024 0.00182 0.00158 1.86582 A4 1.91900 -0.00021 -0.00011 -0.00314 -0.00326 1.91574 A5 1.96669 0.00003 0.00132 0.00106 0.00237 1.96906 A6 1.92722 -0.00004 -0.00088 -0.00283 -0.00371 1.92351 A7 1.89250 0.00000 -0.00028 0.00055 0.00027 1.89277 A8 2.16230 -0.00093 0.00035 -0.00349 -0.00315 2.15916 A9 2.05966 0.00078 -0.00020 0.00318 0.00297 2.06263 A10 2.06081 0.00015 -0.00012 0.00045 0.00032 2.06113 A11 2.10910 -0.00000 0.00001 -0.00004 -0.00003 2.10907 A12 2.10246 -0.00009 0.00002 -0.00064 -0.00062 2.10183 A13 2.07162 0.00009 -0.00003 0.00068 0.00065 2.07228 A14 2.10215 -0.00005 0.00005 -0.00026 -0.00021 2.10194 A15 2.08520 0.00005 -0.00006 0.00021 0.00015 2.08534 A16 2.09584 0.00000 0.00001 0.00005 0.00006 2.09590 A17 2.08287 0.00006 0.00001 0.00036 0.00037 2.08324 A18 2.10010 -0.00003 -0.00001 -0.00019 -0.00020 2.09990 A19 2.10021 -0.00003 -0.00001 -0.00018 -0.00018 2.10003 A20 2.09633 0.00001 -0.00004 0.00003 -0.00001 2.09632 A21 2.09760 -0.00006 -0.00003 -0.00043 -0.00046 2.09714 A22 2.08918 0.00005 0.00007 0.00039 0.00046 2.08964 A23 2.11505 -0.00017 0.00009 -0.00058 -0.00049 2.11457 A24 2.08301 0.00008 -0.00022 -0.00003 -0.00025 2.08276 A25 2.08505 0.00009 0.00012 0.00058 0.00070 2.08574 A26 2.11571 0.00070 0.00052 0.00388 0.00439 2.12011 A27 2.09785 -0.00086 -0.00050 -0.00446 -0.00496 2.09289 A28 2.06909 0.00017 -0.00003 0.00072 0.00068 2.06977 A29 2.10497 -0.00006 -0.00007 -0.00046 -0.00053 2.10444 A30 2.07966 -0.00007 -0.00031 -0.00113 -0.00144 2.07821 A31 2.09851 0.00013 0.00038 0.00163 0.00200 2.10051 A32 2.10185 -0.00007 0.00008 -0.00012 -0.00004 2.10182 A33 2.08604 0.00008 -0.00002 0.00035 0.00033 2.08638 A34 2.09529 -0.00001 -0.00006 -0.00024 -0.00029 2.09499 A35 2.08294 0.00006 -0.00000 0.00035 0.00034 2.08328 A36 2.10099 -0.00005 0.00002 -0.00026 -0.00024 2.10075 A37 2.09925 -0.00001 -0.00001 -0.00009 -0.00010 2.09915 A38 2.09746 -0.00002 -0.00002 -0.00018 -0.00020 2.09726 A39 2.09736 -0.00005 -0.00000 -0.00028 -0.00028 2.09708 A40 2.08834 0.00007 0.00002 0.00047 0.00049 2.08883 A41 2.11005 -0.00007 0.00004 -0.00029 -0.00024 2.10980 A42 2.09172 0.00008 -0.00011 0.00027 0.00016 2.09188 A43 2.08140 -0.00001 0.00006 -0.00001 0.00005 2.08145 A44 1.98087 -0.00004 -0.00026 -0.00043 -0.00068 1.98019 A45 1.85656 0.00142 -0.00015 0.01245 0.01228 1.86885 A46 1.90728 -0.00009 -0.00053 0.00225 0.00171 1.90899 A47 1.92482 -0.00149 0.00008 -0.01587 -0.01579 1.90903 A48 1.90528 0.00033 0.00002 0.00250 0.00251 1.90779 A49 1.88648 -0.00012 0.00090 -0.00075 0.00010 1.88659 A50 2.05141 -0.00755 0.00131 -0.03418 -0.03298 2.01842 A51 1.89991 0.00313 0.00127 0.01884 0.02016 1.92007 A52 1.91287 0.00156 -0.00249 -0.00399 -0.00670 1.90616 A53 1.86571 0.00158 -0.00157 0.00569 0.00428 1.86999 A54 1.86893 0.00254 0.00040 0.00612 0.00615 1.87508 A55 1.85519 -0.00076 0.00111 0.01174 0.01280 1.86799 A56 1.92648 0.00299 -0.00148 0.01413 0.01255 1.93903 A57 1.98852 -0.00435 0.00232 -0.02856 -0.02612 1.96241 A58 1.93058 -0.00164 0.00076 -0.01576 -0.01496 1.91562 A59 1.85643 0.00162 0.00012 0.01930 0.01969 1.87612 A60 1.91517 -0.00021 -0.00039 0.00935 0.00921 1.92438 A61 1.84317 0.00169 -0.00138 0.00317 0.00056 1.84373 A62 1.90900 0.00057 0.00021 0.00442 0.00463 1.91363 A63 1.92718 -0.00003 -0.00036 -0.00075 -0.00110 1.92607 A64 1.92214 0.00045 -0.00000 0.00279 0.00279 1.92492 A65 1.90280 -0.00022 0.00018 -0.00077 -0.00059 1.90221 A66 1.90077 -0.00057 -0.00002 -0.00434 -0.00436 1.89641 A67 1.90164 -0.00022 -0.00001 -0.00147 -0.00148 1.90016 A68 1.89069 -0.00081 0.00447 0.00857 0.01134 1.90203 A69 1.79245 0.00101 0.00012 0.00360 0.00312 1.79556 A70 1.94821 -0.00092 0.00085 -0.00653 -0.00542 1.94279 A71 1.89586 -0.00077 -0.00050 -0.00870 -0.00912 1.88674 A72 1.93589 0.00062 0.00009 0.01048 0.01048 1.94637 A73 1.99241 -0.00048 0.00005 -0.00536 -0.00498 1.98743 A74 1.89772 0.00046 -0.00053 0.00543 0.00482 1.90254 A75 1.80178 -0.00089 0.00017 -0.00527 -0.00585 1.79593 A76 1.98589 -0.00022 -0.00117 -0.00503 -0.00603 1.97986 A77 1.94685 0.00084 0.00084 0.00887 0.00973 1.95657 A78 1.90273 -0.00069 -0.00039 -0.01213 -0.01248 1.89025 A79 1.91833 0.00103 0.00064 0.01148 0.01243 1.93076 A80 1.90520 -0.00008 -0.00004 0.00187 0.00181 1.90701 A81 1.91050 -0.00131 0.00105 -0.00570 -0.00643 1.90407 D1 0.10500 0.00044 0.00211 0.02676 0.02887 0.13387 D2 2.18766 0.00025 0.00192 0.02496 0.02688 2.21454 D3 -2.01770 0.00035 0.00128 0.02471 0.02599 -1.99171 D4 -2.05512 -0.00008 -0.00067 -0.00356 -0.00423 -2.05935 D5 1.05470 0.00000 0.00006 0.00206 0.00212 1.05682 D6 2.16127 -0.00012 -0.00115 -0.00623 -0.00738 2.15389 D7 -1.01210 -0.00004 -0.00042 -0.00061 -0.00104 -1.01313 D8 0.00327 0.00007 -0.00087 -0.00098 -0.00185 0.00142 D9 3.11309 0.00015 -0.00014 0.00464 0.00449 3.11759 D10 0.17207 -0.00039 -0.00741 -0.09109 -0.09849 0.07358 D11 -3.00502 -0.00028 -0.00796 -0.08656 -0.09453 -3.09955 D12 2.23665 -0.00046 -0.00819 -0.09113 -0.09933 2.13732 D13 -0.94044 -0.00034 -0.00875 -0.08661 -0.09536 -1.03580 D14 -1.86569 -0.00060 -0.00720 -0.09399 -0.10118 -1.96687 D15 1.24041 -0.00048 -0.00776 -0.08946 -0.09721 1.14320 D16 -1.02208 0.00044 0.00139 0.02658 0.02798 -0.99410 D17 1.09757 -0.00047 0.00122 0.01507 0.01628 1.11385 D18 3.13020 0.00011 0.00194 0.02200 0.02395 -3.12903 D19 -3.09575 0.00038 0.00211 0.02537 0.02748 -3.06827 D20 -0.97610 -0.00053 0.00194 0.01385 0.01577 -0.96032 D21 1.05653 0.00004 0.00265 0.02079 0.02345 1.07998 D22 1.03400 0.00066 0.00195 0.03080 0.03276 1.06676 D23 -3.12953 -0.00025 0.00179 0.01929 0.02106 -3.10847 D24 -1.09690 0.00032 0.00250 0.02622 0.02874 -1.06817 D25 3.10637 0.00004 0.00069 0.00306 0.00374 3.11011 D26 -0.03975 0.00007 0.00006 0.00315 0.00321 -0.03654 D27 -0.00343 -0.00005 -0.00004 -0.00260 -0.00264 -0.00607 D28 3.13364 -0.00002 -0.00067 -0.00251 -0.00318 3.13046 D29 -3.10034 -0.00001 -0.00031 -0.00206 -0.00238 -3.10272 D30 0.05421 0.00003 0.00032 0.00051 0.00082 0.05504 D31 0.01136 0.00005 0.00038 0.00315 0.00354 0.01490 D32 -3.11727 0.00009 0.00102 0.00572 0.00674 -3.11053 D33 -0.00495 0.00001 -0.00025 0.00029 0.00004 -0.00491 D34 3.13879 0.00001 -0.00040 -0.00002 -0.00042 3.13837 D35 3.14109 -0.00002 0.00037 0.00021 0.00057 -3.14152 D36 0.00164 -0.00002 0.00022 -0.00011 0.00011 0.00175 D37 0.00554 0.00003 0.00020 0.00154 0.00174 0.00728 D38 -3.14082 0.00001 -0.00009 0.00021 0.00012 -3.14070 D39 -3.13821 0.00003 0.00035 0.00186 0.00221 -3.13600 D40 -0.00138 0.00001 0.00006 0.00053 0.00058 -0.00080 D41 0.00230 -0.00003 0.00014 -0.00100 -0.00086 0.00145 D42 3.13093 -0.00001 -0.00037 -0.00128 -0.00166 3.12927 D43 -3.13452 -0.00002 0.00043 0.00033 0.00077 -3.13376 D44 -0.00590 0.00001 -0.00008 0.00005 -0.00003 -0.00593 D45 -0.01093 -0.00000 -0.00044 -0.00138 -0.00182 -0.01275 D46 3.11769 -0.00005 -0.00108 -0.00395 -0.00503 3.11266 D47 -3.13962 -0.00003 0.00008 -0.00109 -0.00102 -3.14063 D48 -0.01100 -0.00007 -0.00056 -0.00367 -0.00423 -0.01523 D49 3.11059 0.00002 -0.00100 0.00014 -0.00084 3.10974 D50 -0.04157 0.00014 -0.00117 0.00414 0.00298 -0.03860 D51 0.00392 -0.00007 -0.00044 -0.00421 -0.00465 -0.00073 D52 3.13495 0.00005 -0.00061 -0.00021 -0.00083 3.13412 D53 -3.10741 -0.00008 0.00089 -0.00166 -0.00076 -3.10817 D54 0.03961 0.00004 0.00138 0.00322 0.00460 0.04421 D55 -0.00037 0.00004 0.00036 0.00281 0.00317 0.00280 D56 -3.13654 0.00016 0.00084 0.00769 0.00854 -3.12801 D57 -0.00365 0.00002 0.00013 0.00146 0.00159 -0.00206 D58 3.13700 0.00008 0.00012 0.00326 0.00338 3.14038 D59 -3.13456 -0.00010 0.00031 -0.00256 -0.00226 -3.13682 D60 0.00609 -0.00004 0.00030 -0.00077 -0.00047 0.00562 D61 -0.00025 0.00006 0.00027 0.00275 0.00302 0.00278 D62 3.13697 0.00008 0.00009 0.00284 0.00292 3.13989 D63 -3.14089 0.00000 0.00028 0.00095 0.00122 -3.13966 D64 -0.00368 0.00002 0.00009 0.00103 0.00112 -0.00255 D65 0.00378 -0.00010 -0.00035 -0.00414 -0.00449 -0.00072 D66 3.13814 -0.00004 -0.00035 -0.00233 -0.00269 3.13545 D67 -3.13344 -0.00011 -0.00017 -0.00422 -0.00439 -3.13783 D68 0.00092 -0.00006 -0.00017 -0.00242 -0.00259 -0.00166 D69 -0.00349 0.00004 0.00004 0.00135 0.00139 -0.00210 D70 3.13272 -0.00008 -0.00045 -0.00350 -0.00394 3.12877 D71 -3.13789 -0.00001 0.00004 -0.00044 -0.00040 -3.13829 D72 -0.00169 -0.00013 -0.00045 -0.00529 -0.00574 -0.00742 D73 3.12092 0.00014 0.00649 0.01068 0.01731 3.13823 D74 -1.03940 -0.00063 0.00635 0.00911 0.01541 -1.02399 D75 0.98291 0.00108 0.00704 0.03153 0.03849 1.02140 D76 1.03991 -0.00060 0.00680 0.00624 0.01318 1.05309 D77 -3.12041 -0.00137 0.00667 0.00467 0.01129 -3.10913 D78 -1.09810 0.00034 0.00736 0.02709 0.03436 -1.06374 D79 -1.03025 0.00024 0.00564 0.01511 0.02089 -1.00936 D80 1.09261 -0.00053 0.00551 0.01355 0.01900 1.11161 D81 3.11492 0.00118 0.00620 0.03597 0.04207 -3.12619 D82 3.03938 0.00064 0.00176 0.03264 0.03446 3.07384 D83 -1.15663 0.00192 0.00244 0.04829 0.05084 -1.10579 D84 0.91643 -0.00000 0.00274 0.02191 0.02454 0.94097 D85 0.89895 0.00046 0.00044 0.02680 0.02727 0.92622 D86 2.98613 0.00175 0.00112 0.04245 0.04365 3.02978 D87 -1.22399 -0.00018 0.00142 0.01607 0.01735 -1.20664 D88 -1.08348 -0.00059 -0.00028 0.00784 0.00759 -1.07589 D89 1.00370 0.00069 0.00040 0.02349 0.02397 1.02767 D90 3.07676 -0.00123 0.00070 -0.00289 -0.00233 3.07443 D91 -3.09941 -0.00085 -0.00077 -0.02065 -0.02137 -3.12078 D92 -1.00547 -0.00078 -0.00063 -0.01927 -0.01985 -1.02532 D93 1.09544 -0.00078 -0.00088 -0.01979 -0.02061 1.07483 D94 1.01843 0.00163 -0.00280 -0.00666 -0.00984 1.00859 D95 3.11237 0.00170 -0.00266 -0.00528 -0.00832 3.10405 D96 -1.06991 0.00170 -0.00291 -0.00580 -0.00908 -1.07899 D97 -0.96736 -0.00109 -0.00106 -0.02490 -0.02564 -0.99300 D98 1.12658 -0.00101 -0.00092 -0.02352 -0.02412 1.10246 D99 -3.05570 -0.00102 -0.00117 -0.02403 -0.02488 -3.08058 D100 1.82732 -0.00161 0.01358 0.04193 0.05567 1.88300 D101 -2.32950 0.00058 0.01324 0.05557 0.06875 -2.26075 D102 -0.29491 0.00188 0.01219 0.07656 0.08885 -0.20606 D103 -2.24159 0.00265 -0.01297 -0.04136 -0.05419 -2.29579 D104 1.91199 0.00012 -0.01135 -0.05497 -0.06615 1.84583 D105 -0.08233 -0.00254 -0.01058 -0.08340 -0.09385 -0.17617 D106 0.52639 -0.00065 -0.00901 -0.04124 -0.05075 0.47564 D107 -1.54851 -0.00152 -0.00959 -0.05254 -0.06229 -1.61080 D108 2.64243 -0.00103 -0.00912 -0.04959 -0.05908 2.58335 D109 -0.55631 -0.00115 0.00364 -0.00913 -0.00561 -0.56192 D110 -2.61580 0.00035 0.00460 0.01126 0.01583 -2.59997 D111 1.50266 -0.00005 0.00488 0.00557 0.01033 1.51299 D112 1.52721 -0.00136 0.00474 -0.00977 -0.00517 1.52204 D113 -0.53228 0.00014 0.00570 0.01062 0.01627 -0.51601 D114 -2.69700 -0.00026 0.00598 0.00494 0.01077 -2.68623 D115 -2.60496 -0.00063 0.00414 0.00167 0.00578 -2.59918 D116 1.61874 0.00087 0.00510 0.02206 0.02722 1.64596 D117 -0.54599 0.00048 0.00538 0.01638 0.02172 -0.52427 D118 0.39530 0.00170 0.00483 0.05697 0.06150 0.45680 D119 2.51207 0.00062 0.00336 0.04235 0.04553 2.55761 D120 -1.68352 0.00072 0.00346 0.04412 0.04748 -1.63604 Item Value Threshold Converged? Maximum Force 0.007553 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.314460 0.001800 NO RMS Displacement 0.087972 0.001200 NO Predicted change in Energy=-1.124088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076825 -0.104642 0.092842 2 8 0 -0.192929 -0.208674 1.531161 3 1 0 0.688910 -0.153885 1.912622 4 6 0 1.415081 -0.142197 -0.272651 5 6 0 2.083559 0.905442 -0.906894 6 6 0 3.448860 0.822395 -1.177544 7 6 0 4.170771 -0.306956 -0.813636 8 6 0 3.516072 -1.361937 -0.182419 9 6 0 2.153967 -1.281405 0.076911 10 1 0 1.648904 -2.119341 0.544339 11 1 0 4.064702 -2.254354 0.096951 12 1 0 5.232263 -0.369161 -1.024224 13 1 0 3.945638 1.648406 -1.674185 14 1 0 1.548210 1.797668 -1.202399 15 6 0 -0.799548 -1.298940 -0.549914 16 6 0 -1.506618 -2.222476 0.219936 17 6 0 -2.186696 -3.277350 -0.385765 18 6 0 -2.172087 -3.423046 -1.768214 19 6 0 -1.467885 -2.505948 -2.544001 20 6 0 -0.787828 -1.455483 -1.938600 21 1 0 -0.234111 -0.756558 -2.556101 22 1 0 -1.443177 -2.610659 -3.622970 23 1 0 -2.700158 -4.244916 -2.238241 24 1 0 -2.730194 -3.986397 0.229072 25 1 0 -1.515131 -2.112813 1.295777 26 6 0 -0.762620 1.220186 -0.319349 27 6 0 -2.218395 1.314796 0.126759 28 6 0 -2.945741 2.610612 -0.251878 29 6 0 -4.415612 2.556151 0.158891 30 1 0 -4.914327 3.479194 -0.139953 31 1 0 -4.912984 1.712250 -0.321699 32 1 0 -4.502318 2.447131 1.241828 33 8 0 -2.364656 3.769290 0.372934 34 6 0 -1.674924 4.529613 -0.612659 35 6 0 -2.421167 4.182233 -1.892607 36 8 0 -2.832534 2.835523 -1.665828 37 1 0 -1.789565 4.202466 -2.782468 38 1 0 -3.291186 4.830216 -2.051736 39 1 0 -0.619445 4.240986 -0.671796 40 1 0 -1.740314 5.582846 -0.335416 41 1 0 -2.793174 0.487858 -0.295566 42 1 0 -2.268502 1.216855 1.214793 43 1 0 -0.190796 2.032274 0.135074 44 1 0 -0.709268 1.333618 -1.404934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446742 0.000000 3 H 1.974937 0.962370 0.000000 4 C 1.536482 2.417406 2.302798 0.000000 5 C 2.585923 3.516783 3.319171 1.395233 0.000000 6 C 3.860535 4.654333 4.256710 2.426011 1.394344 7 C 4.347954 4.954756 4.424847 2.813119 2.415587 8 C 3.816473 4.245358 3.720408 2.431065 2.778123 9 C 2.522193 2.962012 2.605289 1.402120 2.398985 10 H 2.690910 2.831397 2.580078 2.152032 3.382944 11 H 4.666211 4.936516 4.370881 3.408564 3.862246 12 H 5.431778 5.999038 5.414191 3.897083 3.398929 13 H 4.730303 5.554344 5.169112 3.402099 2.146642 14 H 2.817298 3.811735 3.774959 2.155279 1.081660 15 C 1.536819 2.426425 3.096892 2.513863 3.646785 16 C 2.558454 2.738702 3.458989 3.620294 4.893158 17 C 3.840143 4.131159 4.827807 4.776481 6.000199 18 C 4.343439 5.013494 5.693968 5.086104 6.130922 19 C 3.828088 4.848703 5.481374 4.365529 5.189456 20 C 2.541074 3.734659 4.325139 3.058254 3.857881 21 H 2.732514 4.124025 4.602681 2.882953 3.294499 22 H 4.685541 5.822174 6.420616 5.048523 5.672556 23 H 5.427494 6.065132 6.741808 6.134415 7.154203 24 H 4.703929 4.733321 5.404883 5.675641 6.956488 25 H 2.747459 2.330100 3.012589 3.863863 5.187696 26 C 1.547703 2.406361 2.996115 2.569173 2.923185 27 C 2.569489 2.897553 3.714667 3.935035 4.443289 28 C 3.965113 4.324995 5.053534 5.157049 5.350749 29 C 5.090113 5.230529 6.039538 6.439277 6.789695 30 H 6.024907 6.219693 6.986315 7.293386 7.495519 31 H 5.182796 5.422357 6.313150 6.594375 7.067178 32 H 5.236096 5.070290 5.845006 6.634295 7.097012 33 O 4.507768 4.677829 5.204441 5.477492 5.442996 34 C 4.952572 5.407739 5.822363 5.611554 5.229473 35 C 5.274016 5.997274 6.553951 6.003478 5.656991 36 O 4.396751 5.143480 5.843153 5.371218 5.335650 37 H 5.454545 6.372974 6.867642 5.953573 5.421184 38 H 6.267708 6.915690 7.509898 7.073824 6.752955 39 H 4.445626 4.983414 5.263640 4.848804 4.299693 40 H 5.941222 6.278552 6.623057 6.537321 6.068501 41 H 2.807218 3.253208 4.172870 4.255220 4.932608 42 H 2.794383 2.537760 3.333494 4.198606 4.851698 43 H 2.140370 2.640249 2.951754 2.733752 2.743745 44 H 2.170693 3.356475 3.895349 2.823641 2.869017 6 7 8 9 10 6 C 0.000000 7 C 1.388891 0.000000 8 C 2.401270 1.392857 0.000000 9 C 2.770628 2.410419 1.388909 0.000000 10 H 3.854677 3.389491 2.141998 1.084303 0.000000 11 H 3.386736 2.152388 1.084181 2.144281 2.460583 12 H 2.150311 1.083966 2.153961 3.394200 4.285321 13 H 1.084313 2.148179 3.387043 3.854895 4.938902 14 H 2.136409 3.385027 3.859526 3.388844 4.290010 15 C 4.789880 5.075199 4.331697 3.019348 2.804525 16 C 5.981719 6.080316 5.111735 3.782321 3.173829 17 C 7.013865 7.030198 6.019279 4.799918 4.113137 18 C 7.068784 7.131135 6.254444 5.167771 4.652689 19 C 6.092573 6.294773 5.632554 4.635353 4.404734 20 C 4.870058 5.212712 4.649353 3.570259 3.541660 21 H 4.237663 4.758289 4.479367 3.593206 3.875003 22 H 6.457398 6.686988 6.163672 5.328740 5.212372 23 H 8.038230 8.046533 7.153984 6.140428 5.583472 24 H 7.955109 7.889793 6.787706 5.585263 4.770931 25 H 6.274868 6.327734 5.297347 3.954637 3.252048 26 C 4.316400 5.187951 4.999332 3.862830 4.208781 27 C 5.836218 6.658518 6.335977 5.085301 5.188801 28 C 6.704141 7.711843 7.585579 6.423622 6.642076 29 C 8.163448 9.103250 8.853221 7.608740 7.667277 30 H 8.836180 9.865484 9.721625 8.524735 8.653776 31 H 8.452500 9.318465 8.973239 7.685223 7.647841 32 H 8.468433 9.329115 8.990665 7.717845 7.692638 33 O 6.699637 7.793301 7.824377 6.783443 7.128394 34 C 6.349467 7.589792 7.863963 6.993128 7.522969 35 C 6.801254 8.048022 8.301409 7.393388 7.887586 36 O 6.614153 7.723192 7.753965 6.697120 7.036959 37 H 6.437527 7.728958 8.116195 7.334871 7.928174 38 H 7.890188 9.143535 9.390201 8.457703 8.912936 39 H 5.337945 6.606820 6.981027 6.224884 6.861351 40 H 7.092151 8.358193 8.711086 7.902745 8.460759 41 H 6.312906 7.028275 6.575799 5.267184 5.218714 42 H 6.210242 6.921038 6.485651 5.205220 5.189005 43 H 4.053871 5.039376 5.036104 4.059774 4.559375 44 H 4.195603 5.182267 5.158882 4.151183 4.613411 11 12 13 14 15 11 H 0.000000 12 H 2.484790 0.000000 13 H 4.287497 2.479603 0.000000 14 H 4.943675 4.277749 2.447963 0.000000 15 C 4.999217 6.121454 5.698037 3.940391 0.000000 16 C 5.572769 7.098960 6.949714 5.245624 1.394825 17 C 6.352913 7.994131 7.970484 6.353913 2.421823 18 C 6.613790 8.043888 7.947014 6.435574 2.807124 19 C 6.135751 7.194968 6.879060 5.423821 2.424856 20 C 5.322472 6.185279 5.666546 4.072107 1.397531 21 H 5.268954 5.690164 4.902237 3.396063 2.153760 22 H 6.655936 7.505950 7.139798 5.851573 3.402725 23 H 7.428242 8.911712 8.900338 7.458848 3.891213 24 H 7.013418 8.834923 8.940924 7.335479 3.399505 25 H 5.708919 7.345069 7.265497 5.560288 2.140333 26 C 5.962279 6.241915 4.917993 2.540315 2.529925 27 C 7.226135 7.724815 6.430396 4.023324 3.050021 28 C 8.540251 8.738153 7.102106 4.664758 4.469852 29 C 9.749898 10.150798 8.607826 6.164055 5.332922 30 H 10.656109 10.887840 9.176308 6.761709 6.319022 31 H 9.823851 10.380359 8.961500 6.521500 5.102911 32 H 9.839133 10.384053 8.972684 6.557815 5.563622 33 O 8.814595 8.763105 6.964816 4.656124 5.384066 34 C 8.914542 8.478007 6.404601 4.266136 5.894256 35 C 9.351711 8.946747 6.855961 4.681720 5.871604 36 O 8.751348 8.701874 6.881347 4.525796 4.740473 37 H 9.178999 8.561382 6.375270 4.406860 6.019128 38 H 10.436335 10.036857 7.914423 5.773862 6.784563 39 H 8.044976 7.457892 5.344739 3.309089 5.544193 40 H 9.762523 9.193349 7.042881 5.088578 6.949103 41 H 7.396233 8.103891 6.975604 4.624452 2.689217 42 H 7.308101 7.986872 6.866438 4.554937 3.406060 43 H 6.040356 6.043213 4.531099 2.206358 3.454964 44 H 6.157921 6.192429 4.673300 2.313562 2.769399 16 17 18 19 20 16 C 0.000000 17 C 1.393605 0.000000 18 C 2.415979 1.390182 0.000000 19 C 2.778706 2.402027 1.392414 0.000000 20 C 2.400878 2.772603 2.411744 1.390131 0.000000 21 H 3.387414 3.857115 3.389200 2.140726 1.084622 22 H 3.862983 3.387742 2.152069 1.084319 2.144997 23 H 3.399622 2.152091 1.084092 2.153137 3.395251 24 H 2.146773 1.084510 2.148953 3.387490 3.857086 25 H 1.081449 2.152841 3.396519 3.860140 3.379682 26 C 3.563184 4.718075 5.064130 4.396652 3.127589 27 C 3.609377 4.620767 5.102961 4.721684 3.739876 28 C 5.064823 5.938196 6.269198 5.798023 4.902525 29 C 5.594752 6.268528 6.670677 6.451322 5.801163 30 H 6.652146 7.290492 7.603422 7.312957 6.679383 31 H 5.232472 5.686199 5.998015 5.882221 5.446633 32 H 5.641251 6.385988 6.996378 6.933489 6.256433 33 O 6.054824 7.089599 7.506749 6.977916 5.926873 34 C 6.805311 7.827008 8.051538 7.298772 6.194064 35 C 6.805846 7.613864 7.610373 6.787107 5.869732 36 O 5.558553 6.278764 6.294153 5.582541 4.761088 37 H 7.097490 7.864448 7.702172 6.720354 5.807579 38 H 7.621394 8.350328 8.333613 7.575358 6.766802 39 H 6.584725 7.685276 7.896215 7.053093 5.838057 40 H 7.828543 8.871576 9.129371 8.389317 7.281174 41 H 3.044155 3.814806 4.224880 3.971741 3.239992 42 H 3.660493 4.771410 5.516911 5.350587 4.390635 43 H 4.454379 5.696227 6.108072 5.422533 4.101344 44 H 3.990210 4.947982 4.989756 4.076180 2.840784 21 22 23 24 25 21 H 0.000000 22 H 2.457181 0.000000 23 H 4.283814 2.483601 0.000000 24 H 4.941607 4.288041 2.481001 0.000000 25 H 4.279884 4.944400 4.294116 2.474783 0.000000 26 C 3.031484 5.104159 6.107662 5.592907 3.779390 27 C 3.927547 5.483668 6.060999 5.326823 3.689131 28 C 4.899001 6.394031 7.141724 6.618029 5.172295 29 C 5.985830 7.059303 7.412390 6.756514 5.612889 30 H 6.758978 7.827298 8.304651 7.787276 6.699731 31 H 5.742770 6.451782 6.637586 6.127193 5.365887 32 H 6.550227 7.655445 7.755137 6.749546 5.451540 33 O 5.796702 7.584201 8.435537 7.765628 6.014355 34 C 5.813477 7.752365 8.982538 8.622327 6.912994 35 C 5.441975 7.077711 8.438847 8.445326 7.114373 36 O 4.521884 5.951606 7.104773 7.080940 5.915462 37 H 5.202172 6.873506 8.513731 8.775626 7.522642 38 H 6.388437 7.826272 9.096270 9.124114 7.909859 39 H 5.354860 7.505531 8.876579 8.541467 6.711510 40 H 6.883903 8.833449 10.056189 9.636852 7.869858 41 H 3.634197 4.742880 5.116814 4.505349 3.305943 42 H 4.717282 6.223743 6.476165 5.315885 3.414794 43 H 3.875808 6.103129 7.164680 6.533129 4.503648 44 H 2.433063 4.584280 5.981479 5.920868 4.452094 26 27 28 29 30 26 C 0.000000 27 C 1.525530 0.000000 28 C 2.589180 1.533473 0.000000 29 C 3.918911 2.523838 1.527160 0.000000 30 H 4.729901 3.467536 2.154597 1.090886 0.000000 31 H 4.179432 2.760416 2.163787 1.091107 1.776268 32 H 4.234147 2.782421 2.163519 1.091859 1.773196 33 O 3.089288 2.471141 1.438952 2.392476 2.616874 34 C 3.445379 3.343225 2.329743 3.464277 3.438104 35 C 3.741610 3.512998 2.331772 3.290987 3.127604 36 O 2.950739 2.429639 1.436194 2.431827 2.660163 37 H 4.001945 4.121423 3.205405 4.272945 4.155736 38 H 4.735729 4.272576 2.878448 3.364904 2.848642 39 H 3.044660 3.428837 2.871603 4.235516 4.394223 40 H 4.470900 4.319539 3.208458 4.069698 3.812861 41 H 2.158707 1.092042 2.128678 2.667709 3.670367 42 H 2.149717 1.093582 2.133621 2.742029 3.735492 43 H 1.092232 2.150815 2.841467 4.257239 4.947824 44 H 1.092799 2.150326 2.821713 4.204417 4.887350 31 32 33 34 35 31 H 0.000000 32 H 1.775757 0.000000 33 O 3.347821 2.659451 0.000000 34 C 4.302003 3.971147 1.423100 0.000000 35 C 3.844180 4.143241 2.303561 1.521782 0.000000 36 O 2.719687 3.375424 2.290715 2.306332 1.426281 37 H 4.691727 5.160928 3.236499 2.197325 1.091413 38 H 3.917266 4.241875 2.804113 2.184859 1.096420 39 H 4.995153 4.685784 2.087994 1.095828 2.177163 40 H 5.004752 4.466438 2.044639 1.091072 2.202300 41 H 2.448145 3.020514 3.376139 4.205569 4.041947 42 H 3.098307 2.550341 2.689404 3.829658 4.297989 43 H 4.755010 4.470596 2.792753 2.999741 3.702482 44 H 4.357521 4.757361 3.440003 3.431410 3.359023 36 37 38 39 40 36 O 0.000000 37 H 2.050171 0.000000 38 H 2.082808 1.784070 0.000000 39 H 2.803781 2.413628 3.064250 0.000000 40 H 3.242024 2.809971 2.432573 1.780474 0.000000 41 H 2.718583 4.581508 4.710438 4.353460 5.202788 42 H 3.352043 5.012120 4.977196 3.927337 4.663047 43 H 3.296549 3.972134 4.714132 2.390227 3.902426 44 H 2.613818 3.360793 4.394412 2.999725 4.501429 41 42 43 44 41 H 0.000000 42 H 1.757243 0.000000 43 H 3.056640 2.479429 0.000000 44 H 2.507722 3.050871 1.768774 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.783947 -0.053543 -0.656988 2 8 0 0.765032 0.028822 -2.101260 3 1 0 1.333299 -0.663523 -2.453238 4 6 0 1.848630 -1.083259 -0.248440 5 6 0 1.562940 -2.257305 0.449178 6 6 0 2.571760 -3.169201 0.757271 7 6 0 3.882698 -2.926057 0.368245 8 6 0 4.183261 -1.756698 -0.326241 9 6 0 3.178574 -0.844786 -0.623037 10 1 0 3.427974 0.074964 -1.140312 11 1 0 5.204114 -1.548431 -0.626129 12 1 0 4.665334 -3.636663 0.608043 13 1 0 2.325482 -4.073246 1.302968 14 1 0 0.551581 -2.474183 0.765573 15 6 0 1.149627 1.326073 -0.087119 16 6 0 1.317864 2.435125 -0.916116 17 6 0 1.612282 3.685663 -0.376106 18 6 0 1.740289 3.846354 0.998812 19 6 0 1.574758 2.744124 1.833381 20 6 0 1.283506 1.496668 1.293485 21 1 0 1.169411 0.645719 1.956263 22 1 0 1.677401 2.853729 2.907252 23 1 0 1.970898 4.819285 1.417714 24 1 0 1.740779 4.536393 -1.036341 25 1 0 1.222908 2.310591 -1.986165 26 6 0 -0.642380 -0.455506 -0.210442 27 6 0 -1.723886 0.504605 -0.696008 28 6 0 -3.158421 0.150929 -0.285446 29 6 0 -4.141939 1.226148 -0.742408 30 1 0 -5.150080 0.961734 -0.420277 31 1 0 -3.874074 2.192757 -0.312954 32 1 0 -4.133568 1.308889 -1.831095 33 8 0 -3.596449 -1.101131 -0.843175 34 6 0 -3.657073 -2.073769 0.193895 35 6 0 -3.912109 -1.230845 1.434966 36 8 0 -3.228856 -0.014239 1.139479 37 1 0 -3.480561 -1.654352 2.343586 38 1 0 -4.980719 -1.044655 1.594786 39 1 0 -2.716842 -2.631071 0.272752 40 1 0 -4.464018 -2.769641 -0.040713 41 1 0 -1.522449 1.512248 -0.326368 42 1 0 -1.698176 0.553064 -1.788213 43 1 0 -0.835463 -1.452381 -0.612849 44 1 0 -0.677027 -0.517148 0.880066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3532517 0.2086113 0.1548684 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1817.9636981209 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 9.32D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999980 0.003885 0.004359 0.002458 Ang= 0.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.209481303 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104941 0.001374634 -0.000061787 2 8 -0.000247922 -0.001477771 -0.000414150 3 1 -0.000161697 0.000652219 -0.000200687 4 6 0.000751386 -0.000815234 -0.000159588 5 6 -0.000019705 -0.000303094 -0.000053314 6 6 -0.000045749 -0.000116770 0.000074813 7 6 -0.000135741 0.000155563 -0.000035297 8 6 -0.000414639 0.000133236 -0.000093826 9 6 0.000274863 0.000204940 -0.000200446 10 1 0.000186816 0.000291913 -0.000053861 11 1 -0.000153522 0.000300042 -0.000068969 12 1 -0.000335986 0.000019717 0.000105268 13 1 -0.000142853 -0.000302006 0.000177870 14 1 0.000175575 -0.000264683 0.000192652 15 6 -0.001364231 -0.000056209 0.001033449 16 6 0.001072094 0.000062651 -0.000555203 17 6 0.000086210 -0.000164537 -0.000419366 18 6 0.000007856 -0.000027245 0.000485825 19 6 0.000560803 0.000391906 0.000251596 20 6 -0.000205165 -0.000285817 -0.000264603 21 1 -0.000273012 -0.000289001 0.000121871 22 1 -0.000055931 0.000026935 0.000378784 23 1 0.000080236 0.000334413 0.000146017 24 1 0.000187196 0.000208479 -0.000201790 25 1 -0.000387357 0.000279519 -0.000252412 26 6 0.001323591 0.000167147 -0.001026438 27 6 -0.000789959 0.000700606 0.001977169 28 6 -0.001895647 0.002493583 -0.000519966 29 6 0.001139370 0.000653233 -0.000547038 30 1 -0.000056119 -0.000204805 0.000170444 31 1 0.000287918 0.000154926 0.000018567 32 1 0.000140880 0.000167906 -0.000362712 33 8 0.002801319 -0.002633491 0.000947533 34 6 -0.001555582 0.000956830 0.000362904 35 6 -0.000780148 -0.001556750 0.000173084 36 8 0.001668051 -0.001369003 -0.000415581 37 1 -0.000686807 0.000106551 -0.000035010 38 1 0.000328035 0.000148941 0.000611261 39 1 -0.000011208 -0.000486611 0.000313324 40 1 -0.000062973 -0.000158279 -0.000534770 41 1 0.000011666 -0.000387537 -0.000409569 42 1 -0.000744447 -0.000015756 -0.001257140 43 1 -0.000561939 0.000707047 -0.000063290 44 1 0.000109417 0.000221662 0.000664385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801319 RMS 0.000709484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002884715 RMS 0.000488882 Search for a local minimum. Step number 5 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.43D-03 DEPred=-1.12D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.4000D+00 1.1239D+00 Trust test= 1.28D+00 RLast= 3.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00240 0.00262 0.00375 0.00424 Eigenvalues --- 0.00717 0.01034 0.01448 0.01671 0.01802 Eigenvalues --- 0.01825 0.02802 0.02809 0.02816 0.02819 Eigenvalues --- 0.02825 0.02833 0.02844 0.02845 0.02857 Eigenvalues --- 0.02862 0.02865 0.02866 0.02866 0.02870 Eigenvalues --- 0.02873 0.02880 0.03415 0.03757 0.04773 Eigenvalues --- 0.04847 0.05071 0.05141 0.05224 0.05563 Eigenvalues --- 0.05644 0.05654 0.05676 0.06080 0.06838 Eigenvalues --- 0.07953 0.08326 0.08940 0.09198 0.09731 Eigenvalues --- 0.10583 0.11063 0.11219 0.12117 0.12279 Eigenvalues --- 0.13070 0.14562 0.15945 0.15969 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16018 Eigenvalues --- 0.16055 0.17335 0.17719 0.20094 0.21920 Eigenvalues --- 0.21999 0.22000 0.22000 0.22003 0.22047 Eigenvalues --- 0.23458 0.23470 0.24862 0.24971 0.25629 Eigenvalues --- 0.28015 0.28564 0.28624 0.29329 0.29552 Eigenvalues --- 0.29616 0.31553 0.31814 0.31922 0.31999 Eigenvalues --- 0.32041 0.32098 0.32145 0.32199 0.32289 Eigenvalues --- 0.32502 0.32900 0.33158 0.33201 0.33221 Eigenvalues --- 0.33252 0.33305 0.33325 0.33351 0.33436 Eigenvalues --- 0.33499 0.33704 0.38115 0.38762 0.41448 Eigenvalues --- 0.42500 0.43053 0.44541 0.50284 0.50289 Eigenvalues --- 0.50423 0.50519 0.53553 0.55881 0.55944 Eigenvalues --- 0.56461 0.56600 0.56672 0.56946 0.57063 Eigenvalues --- 0.59751 RFO step: Lambda=-8.65991294D-04 EMin= 2.33160320D-03 Quartic linear search produced a step of 0.49266. Iteration 1 RMS(Cart)= 0.04223434 RMS(Int)= 0.00100122 Iteration 2 RMS(Cart)= 0.00179433 RMS(Int)= 0.00041472 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00041472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73395 -0.00052 0.00086 -0.00124 -0.00038 2.73357 R2 2.90353 0.00018 -0.00125 0.00097 -0.00028 2.90325 R3 2.90417 -0.00054 -0.00044 -0.00212 -0.00257 2.90160 R4 2.92474 -0.00060 -0.00003 -0.00291 -0.00294 2.92179 R5 1.81862 -0.00019 -0.00023 -0.00013 -0.00037 1.81825 R6 2.63661 -0.00061 -0.00014 -0.00089 -0.00103 2.63558 R7 2.64962 -0.00064 0.00072 -0.00080 -0.00008 2.64955 R8 2.63493 -0.00053 0.00024 -0.00064 -0.00040 2.63453 R9 2.04404 -0.00036 0.00154 -0.00167 -0.00012 2.04392 R10 2.62462 -0.00065 -0.00014 -0.00113 -0.00127 2.62335 R11 2.04906 -0.00038 0.00124 -0.00156 -0.00032 2.04874 R12 2.63212 -0.00044 0.00044 -0.00047 -0.00002 2.63209 R13 2.04840 -0.00035 0.00119 -0.00147 -0.00028 2.04812 R14 2.62466 -0.00071 -0.00022 -0.00126 -0.00148 2.62318 R15 2.04881 -0.00034 0.00113 -0.00142 -0.00030 2.04851 R16 2.04904 -0.00034 0.00105 -0.00147 -0.00043 2.04861 R17 2.63584 -0.00113 -0.00022 -0.00224 -0.00245 2.63338 R18 2.64095 -0.00028 0.00038 0.00000 0.00039 2.64134 R19 2.63353 -0.00034 0.00042 -0.00017 0.00025 2.63379 R20 2.04364 -0.00022 0.00123 -0.00108 0.00014 2.04378 R21 2.62706 -0.00085 -0.00025 -0.00157 -0.00183 2.62523 R22 2.04943 -0.00034 0.00118 -0.00142 -0.00024 2.04919 R23 2.63128 -0.00030 0.00053 -0.00004 0.00048 2.63176 R24 2.04864 -0.00036 0.00118 -0.00150 -0.00032 2.04832 R25 2.62697 -0.00094 -0.00041 -0.00180 -0.00222 2.62475 R26 2.04907 -0.00038 0.00119 -0.00158 -0.00039 2.04868 R27 2.04964 -0.00040 0.00125 -0.00170 -0.00045 2.04919 R28 2.88283 0.00025 -0.00178 0.00162 -0.00016 2.88267 R29 2.06402 0.00021 0.00271 -0.00036 0.00235 2.06637 R30 2.06509 -0.00063 0.00133 -0.00299 -0.00166 2.06343 R31 2.89784 -0.00213 0.00203 -0.00311 -0.00107 2.89677 R32 2.06366 0.00045 -0.00006 0.00086 0.00079 2.06445 R33 2.06657 -0.00122 0.00179 -0.00450 -0.00271 2.06386 R34 2.88591 -0.00168 0.00465 -0.00857 -0.00392 2.88199 R35 2.71923 -0.00118 -0.00624 -0.00395 -0.01085 2.70837 R36 2.71401 -0.00076 0.00360 -0.00231 0.00047 2.71448 R37 2.06148 -0.00019 0.00137 -0.00071 0.00066 2.06214 R38 2.06189 -0.00026 0.00110 -0.00119 -0.00008 2.06181 R39 2.06331 -0.00039 0.00118 -0.00159 -0.00040 2.06291 R40 2.68927 -0.00074 -0.00097 0.00022 -0.00033 2.68894 R41 2.87575 0.00004 0.00066 0.00061 0.00209 2.87784 R42 2.07082 0.00010 0.00292 -0.00087 0.00205 2.07286 R43 2.06183 -0.00029 0.00175 -0.00096 0.00079 2.06262 R44 2.69528 -0.00139 -0.00354 -0.00457 -0.00791 2.68738 R45 2.06247 -0.00037 0.00101 -0.00150 -0.00049 2.06198 R46 2.07193 -0.00026 0.00103 -0.00118 -0.00015 2.07179 A1 1.88879 0.00025 -0.00076 0.00198 0.00119 1.88998 A2 1.89883 -0.00061 0.00242 -0.00929 -0.00688 1.89195 A3 1.86582 0.00017 0.00078 0.00258 0.00335 1.86917 A4 1.91574 -0.00019 -0.00160 -0.00257 -0.00418 1.91156 A5 1.96906 -0.00002 0.00117 0.00483 0.00599 1.97505 A6 1.92351 0.00038 -0.00183 0.00202 0.00021 1.92372 A7 1.89277 -0.00033 0.00013 -0.00309 -0.00296 1.88981 A8 2.15916 -0.00033 -0.00155 -0.00132 -0.00287 2.15628 A9 2.06263 0.00034 0.00146 0.00158 0.00304 2.06567 A10 2.06113 -0.00001 0.00016 -0.00024 -0.00008 2.06105 A11 2.10907 0.00008 -0.00002 0.00048 0.00046 2.10953 A12 2.10183 -0.00006 -0.00031 -0.00059 -0.00090 2.10093 A13 2.07228 -0.00001 0.00032 0.00012 0.00045 2.07272 A14 2.10194 -0.00007 -0.00010 -0.00030 -0.00040 2.10154 A15 2.08534 0.00007 0.00007 0.00033 0.00040 2.08575 A16 2.09590 -0.00000 0.00003 -0.00003 -0.00000 2.09590 A17 2.08324 -0.00005 0.00018 -0.00021 -0.00003 2.08321 A18 2.09990 0.00004 -0.00010 0.00026 0.00016 2.10006 A19 2.10003 0.00001 -0.00009 -0.00004 -0.00013 2.09990 A20 2.09632 0.00008 -0.00001 0.00047 0.00047 2.09679 A21 2.09714 -0.00006 -0.00023 -0.00039 -0.00062 2.09652 A22 2.08964 -0.00002 0.00023 -0.00006 0.00017 2.08981 A23 2.11457 -0.00004 -0.00024 -0.00019 -0.00043 2.11414 A24 2.08276 0.00003 -0.00012 -0.00006 -0.00018 2.08258 A25 2.08574 0.00000 0.00034 0.00027 0.00061 2.08635 A26 2.12011 -0.00011 0.00217 -0.00001 0.00209 2.12219 A27 2.09289 0.00008 -0.00245 0.00019 -0.00233 2.09056 A28 2.06977 0.00004 0.00034 0.00031 0.00061 2.07038 A29 2.10444 0.00008 -0.00026 0.00020 -0.00006 2.10438 A30 2.07821 -0.00007 -0.00071 -0.00100 -0.00174 2.07647 A31 2.10051 -0.00001 0.00099 0.00085 0.00181 2.10233 A32 2.10182 -0.00006 -0.00002 -0.00025 -0.00027 2.10155 A33 2.08638 0.00004 0.00016 0.00016 0.00032 2.08670 A34 2.09499 0.00002 -0.00014 0.00009 -0.00005 2.09494 A35 2.08328 -0.00003 0.00017 -0.00007 0.00009 2.08337 A36 2.10075 0.00001 -0.00012 0.00009 -0.00002 2.10073 A37 2.09915 0.00001 -0.00005 -0.00002 -0.00007 2.09909 A38 2.09726 0.00004 -0.00010 0.00031 0.00021 2.09746 A39 2.09708 -0.00006 -0.00014 -0.00041 -0.00055 2.09653 A40 2.08883 0.00002 0.00024 0.00011 0.00036 2.08919 A41 2.10980 -0.00007 -0.00012 -0.00049 -0.00060 2.10920 A42 2.09188 0.00016 0.00008 0.00120 0.00126 2.09314 A43 2.08145 -0.00009 0.00003 -0.00073 -0.00072 2.08073 A44 1.98019 -0.00040 -0.00033 -0.00262 -0.00295 1.97724 A45 1.86885 0.00065 0.00605 0.00644 0.01245 1.88129 A46 1.90899 0.00019 0.00084 0.00320 0.00403 1.91302 A47 1.90903 -0.00043 -0.00778 -0.00649 -0.01424 1.89479 A48 1.90779 0.00019 0.00124 0.00140 0.00264 1.91043 A49 1.88659 -0.00019 0.00005 -0.00191 -0.00194 1.88464 A50 2.01842 -0.00288 -0.01625 -0.01637 -0.03275 1.98567 A51 1.92007 0.00081 0.00993 0.00666 0.01672 1.93679 A52 1.90616 0.00109 -0.00330 0.00249 -0.00124 1.90492 A53 1.86999 0.00110 0.00211 0.01026 0.01262 1.88260 A54 1.87508 0.00050 0.00303 -0.00302 -0.00048 1.87460 A55 1.86799 -0.00050 0.00631 0.00097 0.00718 1.87516 A56 1.93903 0.00137 0.00618 0.00458 0.01038 1.94941 A57 1.96241 -0.00165 -0.01287 -0.00919 -0.02168 1.94073 A58 1.91562 -0.00057 -0.00737 -0.00531 -0.01240 1.90322 A59 1.87612 0.00021 0.00970 0.00489 0.01513 1.89124 A60 1.92438 -0.00066 0.00454 -0.00325 0.00186 1.92624 A61 1.84373 0.00129 0.00028 0.00853 0.00684 1.85057 A62 1.91363 0.00034 0.00228 0.00324 0.00552 1.91915 A63 1.92607 -0.00030 -0.00054 -0.00327 -0.00381 1.92226 A64 1.92492 -0.00017 0.00137 -0.00216 -0.00079 1.92413 A65 1.90221 0.00002 -0.00029 0.00105 0.00077 1.90298 A66 1.89641 -0.00009 -0.00215 -0.00045 -0.00260 1.89381 A67 1.90016 0.00021 -0.00073 0.00164 0.00091 1.90106 A68 1.90203 -0.00083 0.00559 0.00089 0.00301 1.90504 A69 1.79556 0.00020 0.00154 0.00289 0.00330 1.79886 A70 1.94279 -0.00022 -0.00267 -0.00552 -0.00771 1.93508 A71 1.88674 0.00008 -0.00449 0.00572 0.00147 1.88821 A72 1.94637 -0.00020 0.00517 -0.00361 0.00165 1.94802 A73 1.98743 -0.00009 -0.00245 -0.00056 -0.00262 1.98481 A74 1.90254 0.00022 0.00238 0.00116 0.00342 1.90596 A75 1.79593 0.00019 -0.00288 -0.00027 -0.00432 1.79161 A76 1.97986 0.00027 -0.00297 0.00327 0.00090 1.98076 A77 1.95657 -0.00048 0.00479 -0.00579 -0.00117 1.95540 A78 1.89025 -0.00039 -0.00615 0.00044 -0.00551 1.88474 A79 1.93076 0.00041 0.00612 0.00387 0.01051 1.94127 A80 1.90701 0.00001 0.00089 -0.00108 -0.00027 1.90674 A81 1.90407 -0.00087 -0.00317 -0.01249 -0.01929 1.88478 D1 0.13387 0.00059 0.01422 0.04064 0.05487 0.18874 D2 2.21454 0.00016 0.01324 0.03343 0.04667 2.26121 D3 -1.99171 0.00037 0.01280 0.03228 0.04508 -1.94662 D4 -2.05935 -0.00038 -0.00208 -0.01674 -0.01882 -2.07817 D5 1.05682 -0.00038 0.00104 -0.01555 -0.01451 1.04231 D6 2.15389 0.00031 -0.00364 -0.00523 -0.00887 2.14502 D7 -1.01313 0.00032 -0.00051 -0.00404 -0.00455 -1.01769 D8 0.00142 -0.00002 -0.00091 -0.00936 -0.01026 -0.00884 D9 3.11759 -0.00002 0.00221 -0.00817 -0.00595 3.11164 D10 0.07358 -0.00006 -0.04852 0.00594 -0.04259 0.03099 D11 -3.09955 0.00020 -0.04657 0.02439 -0.02219 -3.12174 D12 2.13732 -0.00022 -0.04893 0.00137 -0.04756 2.08976 D13 -1.03580 0.00004 -0.04698 0.01981 -0.02716 -1.06297 D14 -1.96687 -0.00012 -0.04985 0.00712 -0.04273 -2.00959 D15 1.14320 0.00014 -0.04789 0.02556 -0.02233 1.12087 D16 -0.99410 0.00036 0.01379 -0.03084 -0.01704 -1.01114 D17 1.11385 0.00002 0.00802 -0.03615 -0.02816 1.08569 D18 -3.12903 0.00026 0.01180 -0.03319 -0.02137 3.13279 D19 -3.06827 -0.00005 0.01354 -0.03775 -0.02421 -3.09248 D20 -0.96032 -0.00039 0.00777 -0.04306 -0.03533 -0.99565 D21 1.07998 -0.00015 0.01155 -0.04010 -0.02853 1.05144 D22 1.06676 -0.00007 0.01614 -0.03936 -0.02321 1.04356 D23 -3.10847 -0.00041 0.01038 -0.04467 -0.03433 3.14039 D24 -1.06817 -0.00017 0.01416 -0.04171 -0.02754 -1.09570 D25 3.11011 0.00000 0.00184 0.00080 0.00263 3.11274 D26 -0.03654 0.00006 0.00158 0.00257 0.00414 -0.03241 D27 -0.00607 -0.00001 -0.00130 -0.00041 -0.00172 -0.00779 D28 3.13046 0.00005 -0.00157 0.00136 -0.00021 3.13025 D29 -3.10272 -0.00001 -0.00117 -0.00105 -0.00223 -3.10495 D30 0.05504 -0.00005 0.00041 -0.00227 -0.00187 0.05317 D31 0.01490 -0.00001 0.00174 0.00005 0.00180 0.01669 D32 -3.11053 -0.00005 0.00332 -0.00116 0.00216 -3.10837 D33 -0.00491 0.00001 0.00002 0.00036 0.00038 -0.00453 D34 3.13837 0.00003 -0.00021 0.00074 0.00053 3.13890 D35 -3.14152 -0.00004 0.00028 -0.00138 -0.00110 3.14056 D36 0.00175 -0.00003 0.00005 -0.00100 -0.00095 0.00080 D37 0.00728 -0.00000 0.00086 0.00007 0.00093 0.00821 D38 -3.14070 0.00002 0.00006 0.00081 0.00087 -3.13983 D39 -3.13600 -0.00001 0.00109 -0.00031 0.00078 -3.13523 D40 -0.00080 0.00001 0.00029 0.00043 0.00071 -0.00009 D41 0.00145 -0.00002 -0.00042 -0.00043 -0.00085 0.00060 D42 3.12927 0.00003 -0.00082 0.00099 0.00017 3.12944 D43 -3.13376 -0.00004 0.00038 -0.00117 -0.00079 -3.13455 D44 -0.00593 0.00001 -0.00002 0.00024 0.00023 -0.00571 D45 -0.01275 0.00002 -0.00090 0.00037 -0.00053 -0.01328 D46 3.11266 0.00006 -0.00248 0.00158 -0.00090 3.11175 D47 -3.14063 -0.00003 -0.00050 -0.00104 -0.00154 3.14102 D48 -0.01523 0.00002 -0.00208 0.00018 -0.00191 -0.01714 D49 3.10974 0.00026 -0.00042 0.01483 0.01445 3.12419 D50 -0.03860 0.00043 0.00147 0.02307 0.02455 -0.01405 D51 -0.00073 0.00000 -0.00229 -0.00338 -0.00567 -0.00640 D52 3.13412 0.00017 -0.00041 0.00486 0.00443 3.13855 D53 -3.10817 -0.00027 -0.00037 -0.01566 -0.01601 -3.12418 D54 0.04421 -0.00021 0.00227 -0.01272 -0.01043 0.03378 D55 0.00280 -0.00002 0.00156 0.00225 0.00381 0.00661 D56 -3.12801 0.00004 0.00421 0.00519 0.00939 -3.11861 D57 -0.00206 0.00001 0.00078 0.00171 0.00250 0.00044 D58 3.14038 0.00005 0.00167 0.00344 0.00510 -3.13770 D59 -3.13682 -0.00016 -0.00111 -0.00663 -0.00774 3.13862 D60 0.00562 -0.00012 -0.00023 -0.00490 -0.00513 0.00048 D61 0.00278 0.00001 0.00149 0.00115 0.00263 0.00541 D62 3.13989 0.00006 0.00144 0.00271 0.00415 -3.13915 D63 -3.13966 -0.00004 0.00060 -0.00059 0.00001 -3.13965 D64 -0.00255 0.00002 0.00055 0.00097 0.00153 -0.00103 D65 -0.00072 -0.00003 -0.00221 -0.00228 -0.00449 -0.00521 D66 3.13545 0.00002 -0.00132 -0.00051 -0.00183 3.13362 D67 -3.13783 -0.00009 -0.00216 -0.00383 -0.00600 3.13936 D68 -0.00166 -0.00004 -0.00127 -0.00207 -0.00334 -0.00500 D69 -0.00210 0.00004 0.00068 0.00057 0.00126 -0.00084 D70 3.12877 -0.00002 -0.00194 -0.00235 -0.00428 3.12450 D71 -3.13829 -0.00001 -0.00020 -0.00119 -0.00139 -3.13968 D72 -0.00742 -0.00007 -0.00283 -0.00410 -0.00692 -0.01434 D73 3.13823 -0.00020 0.00853 -0.03099 -0.02229 3.11594 D74 -1.02399 -0.00018 0.00759 -0.02399 -0.01646 -1.04045 D75 1.02140 0.00032 0.01896 -0.01750 0.00140 1.02279 D76 1.05309 -0.00047 0.00649 -0.03293 -0.02628 1.02681 D77 -3.10913 -0.00045 0.00556 -0.02593 -0.02045 -3.12958 D78 -1.06374 0.00005 0.01693 -0.01944 -0.00259 -1.06634 D79 -1.00936 -0.00010 0.01029 -0.02764 -0.01719 -1.02655 D80 1.11161 -0.00008 0.00936 -0.02064 -0.01136 1.10025 D81 -3.12619 0.00042 0.02073 -0.01415 0.00649 -3.11969 D82 3.07384 0.00024 0.01698 0.03049 0.04747 3.12131 D83 -1.10579 0.00033 0.02505 0.03366 0.05906 -1.04673 D84 0.94097 0.00055 0.01209 0.03516 0.04674 0.98771 D85 0.92622 0.00029 0.01344 0.02503 0.03854 0.96476 D86 3.02978 0.00038 0.02151 0.02820 0.05013 3.07991 D87 -1.20664 0.00060 0.00855 0.02970 0.03780 -1.16884 D88 -1.07589 0.00009 0.00374 0.02038 0.02421 -1.05167 D89 1.02767 0.00019 0.01181 0.02355 0.03580 1.06347 D90 3.07443 0.00040 -0.00115 0.02505 0.02348 3.09791 D91 -3.12078 -0.00027 -0.01053 0.01082 0.00037 -3.12041 D92 -1.02532 -0.00022 -0.00978 0.01213 0.00243 -1.02289 D93 1.07483 -0.00026 -0.01016 0.01068 0.00060 1.07543 D94 1.00859 0.00078 -0.00485 0.01608 0.01056 1.01915 D95 3.10405 0.00083 -0.00410 0.01740 0.01262 3.11667 D96 -1.07899 0.00079 -0.00447 0.01594 0.01079 -1.06820 D97 -0.99300 -0.00052 -0.01263 0.00496 -0.00706 -1.00007 D98 1.10246 -0.00047 -0.01188 0.00628 -0.00501 1.09745 D99 -3.08058 -0.00051 -0.01226 0.00482 -0.00684 -3.08742 D100 1.88300 0.00013 0.02743 0.06803 0.09573 1.97873 D101 -2.26075 0.00094 0.03387 0.07130 0.10518 -2.15557 D102 -0.20606 0.00093 0.04377 0.07420 0.11836 -0.08770 D103 -2.29579 0.00060 -0.02670 -0.06648 -0.09298 -2.38876 D104 1.84583 -0.00030 -0.03259 -0.06652 -0.09893 1.74691 D105 -0.17617 -0.00093 -0.04623 -0.07533 -0.12148 -0.29765 D106 0.47564 -0.00073 -0.02500 -0.04542 -0.07078 0.40486 D107 -1.61080 -0.00050 -0.03069 -0.04017 -0.07088 -1.68168 D108 2.58335 -0.00068 -0.02911 -0.04193 -0.07140 2.51195 D109 -0.56192 -0.00026 -0.00277 -0.00405 -0.00694 -0.56886 D110 -2.59997 -0.00004 0.00780 -0.00596 0.00177 -2.59820 D111 1.51299 0.00011 0.00509 -0.00244 0.00238 1.51536 D112 1.52204 -0.00050 -0.00255 -0.01062 -0.01331 1.50872 D113 -0.51601 -0.00029 0.00802 -0.01254 -0.00460 -0.52061 D114 -2.68623 -0.00013 0.00531 -0.00901 -0.00400 -2.69023 D115 -2.59918 -0.00044 0.00285 -0.01238 -0.00945 -2.60863 D116 1.64596 -0.00022 0.01341 -0.01429 -0.00074 1.64522 D117 -0.52427 -0.00007 0.01070 -0.01077 -0.00014 -0.52440 D118 0.45680 0.00048 0.03030 0.04806 0.07740 0.53420 D119 2.55761 0.00071 0.02243 0.05188 0.07371 2.63132 D120 -1.63604 0.00073 0.02339 0.05314 0.07619 -1.55985 Item Value Threshold Converged? Maximum Force 0.002885 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.179783 0.001800 NO RMS Displacement 0.042388 0.001200 NO Predicted change in Energy=-6.582563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086464 -0.107658 0.099686 2 8 0 -0.208976 -0.224586 1.536280 3 1 0 0.666916 -0.128188 1.922675 4 6 0 1.406133 -0.149635 -0.261864 5 6 0 2.073333 0.893556 -0.903545 6 6 0 3.438256 0.809962 -1.174841 7 6 0 4.160659 -0.316086 -0.804299 8 6 0 3.506709 -1.367710 -0.166764 9 6 0 2.145514 -1.286814 0.093055 10 1 0 1.640826 -2.122354 0.564634 11 1 0 4.056492 -2.257566 0.117845 12 1 0 5.222054 -0.378928 -1.014431 13 1 0 3.934202 1.632908 -1.677002 14 1 0 1.536782 1.783605 -1.203171 15 6 0 -0.804807 -1.300872 -0.546736 16 6 0 -1.468122 -2.256585 0.220430 17 6 0 -2.130848 -3.320056 -0.389761 18 6 0 -2.138956 -3.442603 -1.773535 19 6 0 -1.472443 -2.495481 -2.546994 20 6 0 -0.812100 -1.436166 -1.937893 21 1 0 -0.284657 -0.716551 -2.554214 22 1 0 -1.464648 -2.583366 -3.627512 23 1 0 -2.656512 -4.268731 -2.247388 24 1 0 -2.644801 -4.052404 0.222944 25 1 0 -1.463661 -2.158961 1.297530 26 6 0 -0.774205 1.215448 -0.308939 27 6 0 -2.239373 1.287812 0.109420 28 6 0 -2.922517 2.609752 -0.258801 29 6 0 -4.390381 2.620126 0.154905 30 1 0 -4.853605 3.563391 -0.139148 31 1 0 -4.921980 1.797555 -0.325924 32 1 0 -4.478405 2.513597 1.237768 33 8 0 -2.269519 3.722108 0.365975 34 6 0 -1.661701 4.529401 -0.635803 35 6 0 -2.460973 4.186716 -1.885972 36 8 0 -2.800565 2.822091 -1.674216 37 1 0 -1.877711 4.249956 -2.805981 38 1 0 -3.358581 4.808591 -1.983635 39 1 0 -0.600989 4.275286 -0.752119 40 1 0 -1.749343 5.573851 -0.331187 41 1 0 -2.815180 0.476105 -0.341192 42 1 0 -2.308263 1.175338 1.193573 43 1 0 -0.233880 2.035324 0.172246 44 1 0 -0.697491 1.349691 -1.389859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446541 0.000000 3 H 1.972635 0.962175 0.000000 4 C 1.536335 2.418164 2.306320 0.000000 5 C 2.583336 3.523055 3.318055 1.394689 0.000000 6 C 3.858769 4.660768 4.260874 2.425670 1.394132 7 C 4.347262 4.957861 4.435981 2.812358 2.414542 8 C 3.817017 4.244220 3.737190 2.430056 2.776821 9 C 2.524318 2.958859 2.622246 1.402080 2.398423 10 H 2.694199 2.822656 2.601821 2.151697 3.382059 11 H 4.667604 4.933476 4.391001 3.407633 3.860794 12 H 5.430949 6.002169 5.425748 3.896176 3.397934 13 H 4.727785 5.562498 5.170521 3.401648 2.146558 14 H 2.812337 3.819043 3.765970 2.154192 1.081596 15 C 1.535461 2.419166 3.104698 2.508935 3.636828 16 C 2.557625 2.728723 3.462094 3.596274 4.871202 17 C 3.839084 4.121305 4.833514 4.751648 5.974415 18 C 4.340915 5.003532 5.702652 5.069166 6.107581 19 C 3.824598 4.840086 5.491709 4.360161 5.172913 20 C 2.538348 3.728479 4.336159 3.063460 3.850091 21 H 2.730058 4.120667 4.614563 2.904312 3.298071 22 H 4.681936 5.814232 6.432421 5.048962 5.659178 23 H 5.424798 6.054889 6.751199 6.116726 7.129274 24 H 4.703328 4.723376 5.408883 5.645946 6.927646 25 H 2.745787 2.317982 3.009020 3.834686 5.164583 26 C 1.546147 2.407906 2.976959 2.572846 2.926712 27 C 2.565628 2.906164 3.706678 3.936219 4.447580 28 C 3.944112 4.314984 5.013898 5.133364 5.321610 29 C 5.095837 5.242588 6.021170 6.437767 6.773548 30 H 6.021567 6.223215 6.953777 7.279144 7.462894 31 H 5.214710 5.456122 6.324591 6.621229 7.077095 32 H 5.239786 5.080825 5.824299 6.630949 7.080609 33 O 4.416305 4.603460 5.086329 5.375406 5.335986 34 C 4.952234 5.424827 5.801844 5.607567 5.219342 35 C 5.293654 6.020206 6.550410 6.032924 5.689464 36 O 4.369955 5.128924 5.802172 5.340618 5.297930 37 H 5.535365 6.454567 6.928453 6.050831 5.522267 38 H 6.262307 6.902368 7.472327 7.088794 6.782314 39 H 4.494497 5.063526 5.305910 4.883524 4.314049 40 H 5.935517 6.283474 6.590254 6.536064 6.070058 41 H 2.825074 3.287578 4.197054 4.268176 4.938428 42 H 2.789096 2.546417 3.329033 4.203640 4.865767 43 H 2.149272 2.639773 2.925102 2.766250 2.790016 44 H 2.171627 3.358464 3.875385 2.818791 2.849917 6 7 8 9 10 6 C 0.000000 7 C 1.388219 0.000000 8 C 2.400658 1.392844 0.000000 9 C 2.770417 2.410055 1.388129 0.000000 10 H 3.854219 3.389120 2.141483 1.084077 0.000000 11 H 3.385703 2.151870 1.084024 2.143551 2.460355 12 H 2.149681 1.083819 2.153749 3.393505 4.284643 13 H 1.084144 2.147433 3.386337 3.854515 4.938268 14 H 2.136442 3.384159 3.858178 3.387953 4.288644 15 C 4.780556 5.068727 4.328743 3.018928 2.809110 16 C 5.951726 6.041423 5.068428 3.743668 3.130824 17 C 6.977701 6.984178 5.970212 4.759670 4.070736 18 C 7.039037 7.099274 6.225788 5.146676 4.636470 19 C 6.076489 6.286382 5.632879 4.639003 4.417454 20 C 4.867532 5.221872 4.668372 3.590897 3.570762 21 H 4.253586 4.794102 4.527514 3.638539 3.925682 22 H 6.447383 6.689931 6.178106 5.343870 5.237422 23 H 8.005602 8.011225 7.122514 6.117921 5.566104 24 H 7.912015 7.831321 6.723134 5.532854 4.712583 25 H 6.241467 6.280673 5.241642 3.903530 3.190034 26 C 4.319609 5.190747 5.001913 3.866222 4.211463 27 C 5.840645 6.660915 6.336050 5.084899 5.185788 28 C 6.673664 7.683064 7.560662 6.402497 6.625328 29 C 8.144474 9.091848 8.852702 7.614849 7.683388 30 H 8.798237 9.836144 9.706254 8.518572 8.660291 31 H 8.461061 9.337594 9.004834 7.722588 7.696052 32 H 8.449649 9.317220 8.988843 7.722033 7.706500 33 O 6.590402 7.682691 7.717180 6.682537 7.034771 34 C 6.335167 7.576741 7.855467 6.989597 7.522870 35 C 6.834404 8.080300 8.331899 7.422655 7.914201 36 O 6.574262 7.685282 7.720657 6.668587 7.013269 37 H 6.538630 7.830542 8.216789 7.432804 8.021688 38 H 7.927179 9.175627 9.411691 8.471226 8.917721 39 H 5.338788 6.614885 7.004229 6.260555 6.905749 40 H 7.093488 8.357232 8.708524 7.900546 8.457383 41 H 6.317586 7.035935 6.587592 5.282513 5.237223 42 H 6.226183 6.932733 6.490879 5.206675 5.183208 43 H 4.098870 5.078853 5.068291 4.087100 4.577639 44 H 4.176355 5.169073 5.153205 4.151249 4.619834 11 12 13 14 15 11 H 0.000000 12 H 2.483921 0.000000 13 H 4.286282 2.478920 0.000000 14 H 4.942174 4.277078 2.448438 0.000000 15 C 4.998916 6.114881 5.687071 3.927842 0.000000 16 C 5.525567 7.057544 6.921959 5.232516 1.393527 17 C 6.298391 7.943904 7.935596 6.337231 2.420770 18 C 6.585227 8.009170 7.915389 6.414797 2.805709 19 C 6.142239 7.186434 6.858010 5.401099 2.423604 20 C 5.348266 6.195284 5.658150 4.052652 1.397739 21 H 5.325429 5.727895 4.907976 3.375461 2.154520 22 H 6.679584 7.509975 7.122433 5.827216 3.401670 23 H 7.396184 8.872572 8.865224 7.436724 3.889629 24 H 6.938286 8.770001 8.900328 7.319729 3.398369 25 H 5.645660 7.294687 7.236231 5.549773 2.138159 26 C 5.964864 6.244587 4.920870 2.542265 2.527717 27 C 7.225489 7.727480 6.436103 4.028406 3.031469 28 C 8.516995 8.708456 7.069661 4.632461 4.456521 29 C 9.754123 10.137089 8.580744 6.138029 5.359372 30 H 10.646099 10.854809 9.127832 6.718394 6.341920 31 H 9.861740 10.397718 8.960161 6.518080 5.157531 32 H 9.841885 10.370053 8.946701 6.532500 5.588377 33 O 8.708415 8.651455 6.857454 4.550598 5.311192 34 C 8.906662 8.462926 6.386540 4.253421 5.893580 35 C 9.381972 8.979621 6.889403 4.714150 5.886430 36 O 8.719727 8.662808 6.838951 4.484742 4.717318 37 H 9.279621 8.662729 6.473166 4.506734 6.088268 38 H 10.456104 10.073580 7.960131 5.807258 6.775838 39 H 8.070138 7.459111 5.329684 3.313908 5.583660 40 H 9.759122 9.192539 7.045917 5.091654 6.942653 41 H 7.409694 8.110577 6.976872 4.625164 2.691003 42 H 7.311096 7.999793 6.886069 4.571514 3.379448 43 H 6.069527 6.083094 4.577616 2.256186 3.460217 44 H 6.155147 6.178194 4.649220 2.283662 2.783497 16 17 18 19 20 16 C 0.000000 17 C 1.393739 0.000000 18 C 2.415069 1.389214 0.000000 19 C 2.777719 2.401473 1.392666 0.000000 20 C 2.400377 2.772156 2.411089 1.388958 0.000000 21 H 3.386878 3.856361 3.388104 2.139037 1.084387 22 H 3.861795 3.386675 2.151792 1.084115 2.143992 23 H 3.398695 2.151066 1.083922 2.153183 3.394269 24 H 2.146985 1.084383 2.147944 3.386884 3.856515 25 H 1.081524 2.154119 3.396352 3.859234 3.378598 26 C 3.580051 4.734745 5.070013 4.389467 3.112231 27 C 3.629035 4.636097 5.092389 4.685938 3.694408 28 C 5.101583 5.983854 6.288035 5.779441 4.862372 29 C 5.685612 6.378707 6.748665 6.479509 5.799776 30 H 6.742619 7.406622 7.689245 7.344379 6.675688 31 H 5.353848 5.829617 6.107378 5.938233 5.472341 32 H 5.731615 6.495489 7.072290 6.960681 6.255177 33 O 6.033920 7.083956 7.478479 6.912245 5.834353 34 C 6.842529 7.867312 8.066911 7.282680 6.164840 35 C 6.851190 7.661543 7.636939 6.787185 5.859887 36 O 5.581938 6.310651 6.300316 5.549974 4.707045 37 H 7.187628 7.950301 7.765930 6.762561 5.849880 38 H 7.638615 8.373928 8.343491 7.564678 6.744157 39 H 6.660563 7.756351 7.935644 7.058632 5.837064 40 H 7.854877 8.902278 9.139399 8.372610 7.252605 41 H 3.097996 3.857656 4.226720 3.936855 3.196649 42 H 3.664824 4.769380 5.491609 5.307103 4.343332 43 H 4.466112 5.709154 6.117440 5.427384 4.103446 44 H 4.023944 4.986105 5.019075 4.089603 2.841562 21 22 23 24 25 21 H 0.000000 22 H 2.455473 0.000000 23 H 4.282268 2.483090 0.000000 24 H 4.940729 4.286822 2.479814 0.000000 25 H 4.278613 4.943294 4.294236 2.476883 0.000000 26 C 3.002256 5.091230 6.113664 5.615362 3.800359 27 C 3.864367 5.436071 6.050100 5.356786 3.727409 28 C 4.826129 6.359408 7.165107 6.685321 5.224083 29 C 5.943880 7.067030 7.498911 6.897414 5.719349 30 H 6.710122 7.838133 8.403215 7.937900 6.804490 31 H 5.726323 6.484296 6.754569 6.301493 5.499964 32 H 6.511568 7.663727 7.839999 6.892339 5.561030 33 O 5.671762 7.506981 8.416231 7.784878 6.008675 34 C 5.752961 7.718847 8.999665 8.680512 6.964997 35 C 5.406008 7.061135 8.465425 8.506727 7.169165 36 O 4.430144 5.900763 7.115408 7.133173 5.952266 37 H 5.221820 6.894913 8.572432 8.870851 7.621316 38 H 6.348368 7.805789 9.108251 9.159460 7.931176 39 H 5.316583 7.486982 8.914103 8.630083 6.807701 40 H 6.830543 8.802670 10.068327 9.683682 7.907637 41 H 3.566994 4.688731 5.115880 4.566691 3.384611 42 H 4.660487 6.171094 6.449758 5.327725 3.441178 43 H 3.874143 6.106165 7.173903 6.547942 4.513386 44 H 2.407387 4.589614 6.011637 5.964543 4.485500 26 27 28 29 30 26 C 0.000000 27 C 1.525444 0.000000 28 C 2.561609 1.532905 0.000000 29 C 3.907045 2.530605 1.525085 0.000000 30 H 4.709901 3.474803 2.157046 1.091235 0.000000 31 H 4.188458 2.765094 2.159172 1.091063 1.777003 32 H 4.218838 2.790875 2.160961 1.091645 1.771650 33 O 2.995800 2.447965 1.433209 2.399369 2.637772 34 C 3.446269 3.375939 2.327410 3.422900 3.371660 35 C 3.763064 3.526236 2.312471 3.215897 3.027310 36 O 2.924281 2.418741 1.436441 2.431870 2.668507 37 H 4.081812 4.171890 3.204687 4.211497 4.054542 38 H 4.732260 4.246103 2.828445 3.229140 2.680997 39 H 3.096614 3.514478 2.899458 4.233407 4.355143 40 H 4.466214 4.336404 3.188646 3.991974 3.703413 41 H 2.171002 1.092462 2.137933 2.706324 3.705041 42 H 2.147670 1.092147 2.131723 2.738879 3.736002 43 H 1.093475 2.141197 2.782901 4.197474 4.875840 44 H 1.091923 2.151526 2.796030 4.199730 4.872169 31 32 33 34 35 31 H 0.000000 32 H 1.776122 0.000000 33 O 3.349356 2.664527 0.000000 34 C 4.264789 3.937964 1.422927 0.000000 35 C 3.768075 4.077635 2.307332 1.522890 0.000000 36 O 2.714401 3.374903 2.292253 2.300048 1.422098 37 H 4.629528 5.111797 3.239359 2.198733 1.091152 38 H 3.776051 4.110771 2.808411 2.184949 1.096343 39 H 4.999176 4.700804 2.083298 1.096911 2.180140 40 H 4.932147 4.390280 2.045867 1.091490 2.201799 41 H 2.486980 3.067703 3.366655 4.224513 4.034902 42 H 3.086672 2.549982 2.678145 3.874842 4.309909 43 H 4.720487 4.402281 2.650773 2.985303 3.718157 44 H 4.379366 4.749149 3.344038 3.407177 3.377086 36 37 38 39 40 36 O 0.000000 37 H 2.042388 0.000000 38 H 2.086457 1.783621 0.000000 39 H 2.792879 2.418473 3.066816 0.000000 40 H 3.237434 2.809588 2.430197 1.783865 0.000000 41 H 2.698299 4.603910 4.665119 4.416478 5.207987 42 H 3.343408 5.063111 4.939469 4.038587 4.688732 43 H 3.258266 4.059140 4.701339 2.450846 3.882170 44 H 2.582971 3.436548 4.404312 2.995853 4.480035 41 42 43 44 41 H 0.000000 42 H 1.761078 0.000000 43 H 3.059068 2.466932 0.000000 44 H 2.519417 3.049444 1.767824 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.773464 -0.056517 -0.660478 2 8 0 0.766704 0.035768 -2.104057 3 1 0 1.293416 -0.688824 -2.455228 4 6 0 1.827290 -1.095885 -0.248785 5 6 0 1.526589 -2.260076 0.457895 6 6 0 2.522905 -3.182836 0.773287 7 6 0 3.836268 -2.959898 0.382739 8 6 0 4.152208 -1.799379 -0.319680 9 6 0 3.160477 -0.876878 -0.623591 10 1 0 3.421886 0.036203 -1.146249 11 1 0 5.175705 -1.607396 -0.620850 12 1 0 4.609443 -3.678978 0.627252 13 1 0 2.264876 -4.079312 1.325664 14 1 0 0.512091 -2.461027 0.774533 15 6 0 1.155968 1.316270 -0.088827 16 6 0 1.394807 2.411178 -0.917110 17 6 0 1.720528 3.652903 -0.374400 18 6 0 1.812281 3.816500 1.002094 19 6 0 1.581930 2.725466 1.836421 20 6 0 1.257618 1.488374 1.294546 21 1 0 1.097153 0.645626 1.957812 22 1 0 1.657547 2.837589 2.912067 23 1 0 2.063436 4.783083 1.423430 24 1 0 1.899530 4.494711 -1.034099 25 1 0 1.320493 2.283658 -1.988516 26 6 0 -0.659687 -0.437251 -0.222654 27 6 0 -1.717236 0.558345 -0.688872 28 6 0 -3.146623 0.172897 -0.291281 29 6 0 -4.160778 1.213041 -0.755473 30 1 0 -5.163956 0.922028 -0.439657 31 1 0 -3.921786 2.187800 -0.327518 32 1 0 -4.149504 1.292016 -1.844200 33 8 0 -3.514736 -1.095907 -0.846904 34 6 0 -3.681953 -2.036475 0.207654 35 6 0 -3.971676 -1.153310 1.414001 36 8 0 -3.209953 0.014727 1.135020 37 1 0 -3.613501 -1.572214 2.355723 38 1 0 -5.038757 -0.918880 1.505369 39 1 0 -2.770280 -2.629446 0.350667 40 1 0 -4.505406 -2.702220 -0.057030 41 1 0 -1.516584 1.556273 -0.292199 42 1 0 -1.688542 0.627370 -1.778458 43 1 0 -0.890747 -1.416545 -0.650768 44 1 0 -0.698923 -0.527016 0.864865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3550667 0.2089530 0.1554558 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1820.4938679761 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.12D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 9.01D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999982 0.001021 0.001714 0.005710 Ang= 0.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.210251812 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266419 0.000850323 0.000411272 2 8 0.000101617 -0.001247664 -0.000224287 3 1 -0.000061282 0.000895180 0.000140755 4 6 0.000631259 -0.000403521 -0.000259352 5 6 -0.000112892 0.000111111 0.000011782 6 6 -0.000048405 0.000153153 -0.000041379 7 6 0.000086652 -0.000094981 -0.000000571 8 6 0.000030235 0.000046522 -0.000084087 9 6 -0.000305458 0.000227696 -0.000016773 10 1 0.000171155 0.000266573 0.000090498 11 1 -0.000128066 0.000162935 -0.000068203 12 1 -0.000229800 0.000001995 0.000067064 13 1 -0.000106766 -0.000180241 0.000135174 14 1 0.000094167 -0.000135083 0.000213858 15 6 0.000027729 -0.000482395 -0.000159310 16 6 0.000026081 0.000364302 -0.000035506 17 6 -0.000164874 0.000012443 0.000047393 18 6 0.000048402 -0.000143085 -0.000016582 19 6 -0.000123955 0.000068117 -0.000063846 20 6 0.000170638 -0.000356404 -0.000085478 21 1 -0.000356704 -0.000061059 0.000139611 22 1 -0.000017376 -0.000002400 0.000219791 23 1 0.000165570 0.000146393 0.000081070 24 1 0.000178249 0.000148065 -0.000110232 25 1 -0.000243787 -0.000138770 -0.000318361 26 6 0.001469385 -0.000871735 -0.000020270 27 6 -0.000907191 0.002777499 0.000684548 28 6 -0.001579409 -0.003735786 -0.001627175 29 6 0.000588976 0.000488534 -0.000035479 30 1 -0.000118093 -0.000288330 0.000070769 31 1 -0.000029994 0.000151829 0.000095239 32 1 0.000050731 0.000185155 -0.000230154 33 8 0.001692979 0.000666127 0.001174408 34 6 -0.000908929 0.002068457 0.000158862 35 6 0.001589967 -0.000268179 -0.001120469 36 8 -0.000044312 -0.000497714 0.001717496 37 1 -0.000658323 0.000619944 0.000059381 38 1 -0.000094319 -0.000017502 0.000583180 39 1 -0.000643828 -0.000065527 0.000048825 40 1 0.000433074 -0.000083280 -0.000692968 41 1 0.000519730 0.000079985 -0.000335729 42 1 -0.000874787 -0.000632884 -0.000426212 43 1 0.000177508 -0.000650059 -0.000491863 44 1 -0.000229139 -0.000135738 0.000313311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003735786 RMS 0.000670363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002426832 RMS 0.000369624 Search for a local minimum. Step number 6 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -7.71D-04 DEPred=-6.58D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 2.4000D+00 1.1497D+00 Trust test= 1.17D+00 RLast= 3.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00240 0.00262 0.00377 0.00417 Eigenvalues --- 0.00511 0.01040 0.01478 0.01674 0.01803 Eigenvalues --- 0.01837 0.02799 0.02803 0.02819 0.02823 Eigenvalues --- 0.02825 0.02829 0.02844 0.02844 0.02857 Eigenvalues --- 0.02864 0.02865 0.02866 0.02866 0.02870 Eigenvalues --- 0.02874 0.02882 0.03423 0.03925 0.04773 Eigenvalues --- 0.04825 0.05096 0.05124 0.05233 0.05584 Eigenvalues --- 0.05618 0.05631 0.05666 0.06082 0.06898 Eigenvalues --- 0.08066 0.08330 0.08927 0.09026 0.09739 Eigenvalues --- 0.10558 0.11047 0.11211 0.12100 0.12348 Eigenvalues --- 0.12851 0.14656 0.15960 0.15968 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16015 Eigenvalues --- 0.16078 0.17415 0.17734 0.19982 0.21980 Eigenvalues --- 0.21997 0.22000 0.22001 0.22010 0.22220 Eigenvalues --- 0.23461 0.23493 0.24977 0.24996 0.27043 Eigenvalues --- 0.28002 0.28609 0.28753 0.29298 0.29568 Eigenvalues --- 0.29840 0.31624 0.31842 0.31952 0.31999 Eigenvalues --- 0.32039 0.32099 0.32148 0.32200 0.32295 Eigenvalues --- 0.32503 0.33140 0.33179 0.33207 0.33222 Eigenvalues --- 0.33264 0.33303 0.33329 0.33349 0.33434 Eigenvalues --- 0.33553 0.33826 0.38083 0.38448 0.41365 Eigenvalues --- 0.42551 0.43174 0.47941 0.50283 0.50293 Eigenvalues --- 0.50405 0.50557 0.53492 0.55873 0.55958 Eigenvalues --- 0.56468 0.56603 0.56672 0.56954 0.57067 Eigenvalues --- 0.59751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-6.32706328D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77454 -0.77454 Iteration 1 RMS(Cart)= 0.07505285 RMS(Int)= 0.00201942 Iteration 2 RMS(Cart)= 0.00333274 RMS(Int)= 0.00050479 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00050477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73357 -0.00006 -0.00029 0.00022 -0.00008 2.73349 R2 2.90325 0.00007 -0.00021 -0.00048 -0.00070 2.90256 R3 2.90160 0.00061 -0.00199 0.00306 0.00107 2.90267 R4 2.92179 -0.00035 -0.00228 -0.00066 -0.00294 2.91885 R5 1.81825 0.00009 -0.00029 0.00009 -0.00020 1.81805 R6 2.63558 -0.00024 -0.00080 -0.00073 -0.00152 2.63406 R7 2.64955 -0.00059 -0.00006 -0.00148 -0.00154 2.64801 R8 2.63453 -0.00024 -0.00031 -0.00070 -0.00102 2.63351 R9 2.04392 -0.00022 -0.00009 -0.00006 -0.00016 2.04376 R10 2.62335 -0.00010 -0.00098 -0.00026 -0.00125 2.62211 R11 2.04874 -0.00025 -0.00025 -0.00031 -0.00056 2.04818 R12 2.63209 -0.00020 -0.00002 -0.00062 -0.00064 2.63146 R13 2.04812 -0.00024 -0.00022 -0.00030 -0.00052 2.04760 R14 2.62318 -0.00015 -0.00114 -0.00039 -0.00154 2.62165 R15 2.04851 -0.00022 -0.00023 -0.00024 -0.00047 2.04804 R16 2.04861 -0.00025 -0.00033 -0.00034 -0.00067 2.04794 R17 2.63338 -0.00022 -0.00190 -0.00022 -0.00211 2.63127 R18 2.64134 -0.00001 0.00030 -0.00037 -0.00006 2.64129 R19 2.63379 -0.00016 0.00020 -0.00066 -0.00046 2.63332 R20 2.04378 -0.00033 0.00011 -0.00074 -0.00063 2.04315 R21 2.62523 -0.00023 -0.00142 -0.00050 -0.00192 2.62332 R22 2.04919 -0.00025 -0.00019 -0.00035 -0.00053 2.04866 R23 2.63176 -0.00024 0.00037 -0.00087 -0.00051 2.63125 R24 2.04832 -0.00023 -0.00025 -0.00025 -0.00050 2.04781 R25 2.62475 -0.00013 -0.00172 -0.00016 -0.00188 2.62287 R26 2.04868 -0.00022 -0.00030 -0.00020 -0.00050 2.04818 R27 2.04919 -0.00029 -0.00035 -0.00043 -0.00077 2.04842 R28 2.88267 0.00105 -0.00013 0.00379 0.00366 2.88633 R29 2.06637 -0.00062 0.00182 -0.00148 0.00034 2.06671 R30 2.06343 -0.00034 -0.00128 -0.00017 -0.00145 2.06198 R31 2.89677 -0.00084 -0.00083 -0.00327 -0.00411 2.89266 R32 2.06445 -0.00019 0.00061 -0.00123 -0.00062 2.06383 R33 2.06386 -0.00030 -0.00210 0.00044 -0.00166 2.06220 R34 2.88199 -0.00050 -0.00304 0.00125 -0.00179 2.88021 R35 2.70837 0.00243 -0.00841 0.00771 -0.00150 2.70688 R36 2.71448 -0.00118 0.00036 -0.00279 -0.00347 2.71101 R37 2.06214 -0.00022 0.00051 -0.00048 0.00003 2.06217 R38 2.06181 -0.00014 -0.00006 0.00001 -0.00005 2.06176 R39 2.06291 -0.00025 -0.00031 -0.00030 -0.00061 2.06230 R40 2.68894 0.00094 -0.00025 0.00270 0.00298 2.69193 R41 2.87784 -0.00020 0.00162 -0.00140 0.00127 2.87911 R42 2.07286 -0.00061 0.00158 -0.00121 0.00037 2.07324 R43 2.06262 -0.00031 0.00061 -0.00074 -0.00013 2.06249 R44 2.68738 0.00096 -0.00612 0.00255 -0.00338 2.68399 R45 2.06198 -0.00037 -0.00038 -0.00089 -0.00127 2.06071 R46 2.07179 0.00002 -0.00011 0.00061 0.00050 2.07229 A1 1.88998 0.00016 0.00092 -0.00110 -0.00021 1.88977 A2 1.89195 -0.00029 -0.00533 0.00248 -0.00286 1.88909 A3 1.86917 0.00015 0.00259 0.00039 0.00297 1.87214 A4 1.91156 0.00018 -0.00324 0.00211 -0.00113 1.91043 A5 1.97505 -0.00071 0.00464 -0.00791 -0.00328 1.97177 A6 1.92372 0.00052 0.00016 0.00429 0.00446 1.92817 A7 1.88981 0.00008 -0.00229 0.00147 -0.00083 1.88898 A8 2.15628 -0.00041 -0.00223 -0.00204 -0.00427 2.15201 A9 2.06567 0.00024 0.00236 0.00100 0.00335 2.06902 A10 2.06105 0.00017 -0.00007 0.00092 0.00086 2.06190 A11 2.10953 -0.00002 0.00036 -0.00028 0.00008 2.10961 A12 2.10093 -0.00004 -0.00070 -0.00025 -0.00095 2.09998 A13 2.07272 0.00006 0.00034 0.00053 0.00088 2.07360 A14 2.10154 -0.00008 -0.00031 -0.00027 -0.00058 2.10096 A15 2.08575 0.00004 0.00031 0.00009 0.00040 2.08615 A16 2.09590 0.00004 -0.00000 0.00018 0.00018 2.09608 A17 2.08321 -0.00003 -0.00002 0.00010 0.00008 2.08329 A18 2.10006 0.00003 0.00012 0.00006 0.00019 2.10025 A19 2.09990 -0.00000 -0.00010 -0.00015 -0.00026 2.09964 A20 2.09679 0.00004 0.00036 0.00017 0.00053 2.09732 A21 2.09652 -0.00000 -0.00048 0.00009 -0.00039 2.09612 A22 2.08981 -0.00004 0.00013 -0.00025 -0.00012 2.08969 A23 2.11414 -0.00008 -0.00033 -0.00059 -0.00092 2.11322 A24 2.08258 0.00006 -0.00014 0.00047 0.00033 2.08291 A25 2.08635 0.00002 0.00047 0.00014 0.00061 2.08696 A26 2.12219 -0.00012 0.00162 -0.00030 0.00125 2.12345 A27 2.09056 0.00038 -0.00181 0.00153 -0.00034 2.09022 A28 2.07038 -0.00025 0.00047 -0.00131 -0.00086 2.06952 A29 2.10438 0.00014 -0.00005 0.00066 0.00062 2.10500 A30 2.07647 0.00016 -0.00135 0.00170 0.00032 2.07680 A31 2.10233 -0.00030 0.00141 -0.00235 -0.00097 2.10136 A32 2.10155 0.00005 -0.00021 0.00030 0.00009 2.10164 A33 2.08670 -0.00006 0.00025 -0.00040 -0.00016 2.08654 A34 2.09494 0.00001 -0.00004 0.00011 0.00007 2.09501 A35 2.08337 -0.00008 0.00007 -0.00045 -0.00039 2.08298 A36 2.10073 0.00006 -0.00002 0.00038 0.00037 2.10109 A37 2.09909 0.00002 -0.00005 0.00007 0.00003 2.09911 A38 2.09746 0.00001 0.00016 -0.00002 0.00014 2.09760 A39 2.09653 -0.00003 -0.00043 -0.00015 -0.00058 2.09595 A40 2.08919 0.00002 0.00028 0.00016 0.00044 2.08962 A41 2.10920 0.00012 -0.00047 0.00087 0.00041 2.10962 A42 2.09314 -0.00004 0.00097 -0.00058 0.00038 2.09352 A43 2.08073 -0.00008 -0.00056 -0.00022 -0.00079 2.07994 A44 1.97724 0.00069 -0.00228 0.00567 0.00339 1.98063 A45 1.88129 -0.00061 0.00964 -0.00767 0.00195 1.88324 A46 1.91302 -0.00002 0.00312 0.00075 0.00385 1.91686 A47 1.89479 0.00015 -0.01103 0.00279 -0.00823 1.88656 A48 1.91043 -0.00032 0.00204 -0.00085 0.00117 1.91160 A49 1.88464 0.00009 -0.00150 -0.00104 -0.00260 1.88204 A50 1.98567 0.00207 -0.02537 0.01422 -0.01121 1.97446 A51 1.93679 -0.00098 0.01295 -0.00863 0.00441 1.94121 A52 1.90492 -0.00012 -0.00096 0.00384 0.00262 1.90755 A53 1.88260 -0.00048 0.00977 -0.00629 0.00362 1.88622 A54 1.87460 -0.00071 -0.00037 0.00076 0.00016 1.87476 A55 1.87516 0.00014 0.00556 -0.00468 0.00082 1.87598 A56 1.94941 -0.00048 0.00804 -0.00196 0.00549 1.95490 A57 1.94073 0.00062 -0.01679 0.00381 -0.01236 1.92837 A58 1.90322 0.00052 -0.00960 0.00585 -0.00330 1.89992 A59 1.89124 -0.00023 0.01172 -0.00329 0.00901 1.90026 A60 1.92624 -0.00005 0.00144 -0.00033 0.00181 1.92805 A61 1.85057 -0.00038 0.00530 -0.00423 -0.00103 1.84954 A62 1.91915 0.00028 0.00428 0.00131 0.00559 1.92474 A63 1.92226 0.00013 -0.00295 0.00235 -0.00061 1.92166 A64 1.92413 -0.00011 -0.00061 -0.00005 -0.00066 1.92347 A65 1.90298 -0.00020 0.00060 -0.00189 -0.00129 1.90168 A66 1.89381 -0.00012 -0.00201 -0.00152 -0.00354 1.89027 A67 1.90106 0.00001 0.00070 -0.00030 0.00040 1.90146 A68 1.90504 -0.00005 0.00233 0.00159 -0.00044 1.90460 A69 1.79886 -0.00020 0.00255 -0.00052 0.00072 1.79958 A70 1.93508 -0.00006 -0.00597 -0.00323 -0.00869 1.92639 A71 1.88821 0.00055 0.00114 0.00760 0.00910 1.89732 A72 1.94802 -0.00023 0.00128 -0.00295 -0.00146 1.94656 A73 1.98481 -0.00003 -0.00203 0.00041 -0.00130 1.98351 A74 1.90596 -0.00001 0.00265 -0.00103 0.00150 1.90746 A75 1.79161 0.00037 -0.00335 -0.00083 -0.00545 1.78615 A76 1.98076 0.00024 0.00070 0.00405 0.00555 1.98631 A77 1.95540 -0.00055 -0.00091 -0.00469 -0.00586 1.94954 A78 1.88474 0.00020 -0.00427 0.00755 0.00360 1.88833 A79 1.94127 -0.00022 0.00814 -0.00494 0.00370 1.94497 A80 1.90674 -0.00000 -0.00021 -0.00085 -0.00118 1.90556 A81 1.88478 0.00053 -0.01494 0.00214 -0.01729 1.86748 D1 0.18874 0.00025 0.04250 0.03046 0.07296 0.26170 D2 2.26121 0.00039 0.03615 0.03375 0.06990 2.33111 D3 -1.94662 0.00093 0.03492 0.04035 0.07527 -1.87135 D4 -2.07817 0.00005 -0.01458 0.01294 -0.00164 -2.07981 D5 1.04231 -0.00004 -0.01124 0.00623 -0.00501 1.03730 D6 2.14502 0.00021 -0.00687 0.00941 0.00254 2.14756 D7 -1.01769 0.00011 -0.00353 0.00270 -0.00083 -1.01851 D8 -0.00884 -0.00009 -0.00795 0.00787 -0.00008 -0.00892 D9 3.11164 -0.00019 -0.00461 0.00116 -0.00344 3.10819 D10 0.03099 0.00015 -0.03299 0.01750 -0.01550 0.01549 D11 -3.12174 0.00011 -0.01719 0.00963 -0.00757 -3.12930 D12 2.08976 0.00027 -0.03684 0.01880 -0.01803 2.07172 D13 -1.06297 0.00023 -0.02104 0.01093 -0.01010 -1.07307 D14 -2.00959 -0.00015 -0.03309 0.01319 -0.01991 -2.02950 D15 1.12087 -0.00019 -0.01730 0.00532 -0.01197 1.10889 D16 -1.01114 0.00002 -0.01320 0.06469 0.05151 -0.95963 D17 1.08569 0.00022 -0.02181 0.06646 0.04463 1.13032 D18 3.13279 -0.00003 -0.01655 0.06128 0.04473 -3.10567 D19 -3.09248 0.00015 -0.01875 0.07048 0.05175 -3.04073 D20 -0.99565 0.00035 -0.02736 0.07225 0.04486 -0.95079 D21 1.05144 0.00010 -0.02210 0.06707 0.04497 1.09642 D22 1.04356 0.00004 -0.01798 0.07020 0.05224 1.09579 D23 3.14039 0.00024 -0.02659 0.07196 0.04536 -3.09744 D24 -1.09570 -0.00001 -0.02133 0.06678 0.04546 -1.05024 D25 3.11274 -0.00002 0.00204 -0.00236 -0.00032 3.11242 D26 -0.03241 0.00004 0.00320 -0.00039 0.00281 -0.02960 D27 -0.00779 0.00007 -0.00133 0.00434 0.00301 -0.00478 D28 3.13025 0.00013 -0.00016 0.00630 0.00614 3.13639 D29 -3.10495 -0.00001 -0.00173 0.00091 -0.00081 -3.10577 D30 0.05317 -0.00006 -0.00145 -0.00053 -0.00198 0.05119 D31 0.01669 -0.00010 0.00139 -0.00546 -0.00407 0.01262 D32 -3.10837 -0.00015 0.00167 -0.00691 -0.00524 -3.11361 D33 -0.00453 -0.00000 0.00029 -0.00052 -0.00023 -0.00476 D34 3.13890 0.00001 0.00041 0.00005 0.00047 3.13936 D35 3.14056 -0.00006 -0.00085 -0.00245 -0.00331 3.13725 D36 0.00080 -0.00004 -0.00074 -0.00187 -0.00261 -0.00181 D37 0.00821 -0.00005 0.00072 -0.00231 -0.00159 0.00662 D38 -3.13983 0.00000 0.00067 -0.00001 0.00066 -3.13917 D39 -3.13523 -0.00006 0.00060 -0.00289 -0.00229 -3.13752 D40 -0.00009 -0.00001 0.00055 -0.00059 -0.00004 -0.00012 D41 0.00060 0.00002 -0.00066 0.00121 0.00055 0.00115 D42 3.12944 0.00006 0.00013 0.00241 0.00254 3.13198 D43 -3.13455 -0.00003 -0.00061 -0.00109 -0.00171 -3.13625 D44 -0.00571 0.00000 0.00018 0.00011 0.00029 -0.00542 D45 -0.01328 0.00006 -0.00041 0.00275 0.00234 -0.01094 D46 3.11175 0.00011 -0.00070 0.00420 0.00350 3.11526 D47 3.14102 0.00002 -0.00119 0.00155 0.00035 3.14137 D48 -0.01714 0.00007 -0.00148 0.00300 0.00152 -0.01562 D49 3.12419 0.00008 0.01119 -0.00152 0.00969 3.13388 D50 -0.01405 0.00007 0.01902 -0.00456 0.01447 0.00042 D51 -0.00640 0.00012 -0.00439 0.00624 0.00184 -0.00455 D52 3.13855 0.00010 0.00343 0.00320 0.00662 -3.13801 D53 -3.12418 -0.00005 -0.01240 0.00304 -0.00935 -3.13353 D54 0.03378 -0.00013 -0.00808 -0.00132 -0.00937 0.02441 D55 0.00661 -0.00009 0.00295 -0.00459 -0.00164 0.00497 D56 -3.11861 -0.00017 0.00728 -0.00894 -0.00167 -3.12028 D57 0.00044 -0.00003 0.00193 -0.00206 -0.00013 0.00031 D58 -3.13770 -0.00008 0.00395 -0.00437 -0.00042 -3.13812 D59 3.13862 -0.00002 -0.00600 0.00102 -0.00497 3.13365 D60 0.00048 -0.00006 -0.00398 -0.00128 -0.00526 -0.00478 D61 0.00541 -0.00008 0.00204 -0.00385 -0.00182 0.00360 D62 -3.13915 -0.00003 0.00321 -0.00206 0.00115 -3.13800 D63 -3.13965 -0.00004 0.00001 -0.00153 -0.00152 -3.14117 D64 -0.00103 0.00001 0.00118 0.00026 0.00144 0.00041 D65 -0.00521 0.00011 -0.00348 0.00550 0.00202 -0.00319 D66 3.13362 0.00008 -0.00142 0.00347 0.00205 3.13567 D67 3.13936 0.00006 -0.00465 0.00370 -0.00095 3.13841 D68 -0.00500 0.00003 -0.00259 0.00167 -0.00091 -0.00591 D69 -0.00084 -0.00003 0.00097 -0.00126 -0.00028 -0.00113 D70 3.12450 0.00006 -0.00331 0.00306 -0.00025 3.12425 D71 -3.13968 0.00001 -0.00107 0.00076 -0.00032 -3.14000 D72 -0.01434 0.00009 -0.00536 0.00508 -0.00028 -0.01462 D73 3.11594 -0.00017 -0.01727 -0.04292 -0.06012 3.05582 D74 -1.04045 -0.00004 -0.01275 -0.04739 -0.06018 -1.10063 D75 1.02279 -0.00053 0.00108 -0.05592 -0.05486 0.96793 D76 1.02681 0.00006 -0.02035 -0.03876 -0.05905 0.96776 D77 -3.12958 0.00019 -0.01584 -0.04323 -0.05911 3.09450 D78 -1.06634 -0.00030 -0.00201 -0.05176 -0.05379 -1.12013 D79 -1.02655 0.00005 -0.01332 -0.03863 -0.05189 -1.07844 D80 1.10025 0.00018 -0.00880 -0.04310 -0.05195 1.04830 D81 -3.11969 -0.00032 0.00503 -0.05163 -0.04663 3.11686 D82 3.12131 -0.00001 0.03677 0.00434 0.04111 -3.12076 D83 -1.04673 -0.00020 0.04575 0.00143 0.04776 -0.99897 D84 0.98771 0.00001 0.03620 0.00203 0.03749 1.02519 D85 0.96476 0.00020 0.02985 0.01045 0.04037 1.00514 D86 3.07991 0.00001 0.03883 0.00754 0.04702 3.12693 D87 -1.16884 0.00022 0.02928 0.00814 0.03675 -1.13209 D88 -1.05167 0.00064 0.01875 0.01867 0.03752 -1.01416 D89 1.06347 0.00045 0.02773 0.01576 0.04416 1.10764 D90 3.09791 0.00066 0.01818 0.01636 0.03390 3.13180 D91 -3.12041 0.00003 0.00029 0.01501 0.01536 -3.10505 D92 -1.02289 0.00004 0.00188 0.01499 0.01694 -1.00596 D93 1.07543 0.00007 0.00046 0.01609 0.01662 1.09205 D94 1.01915 -0.00028 0.00818 0.01375 0.02112 1.04027 D95 3.11667 -0.00026 0.00977 0.01373 0.02269 3.13936 D96 -1.06820 -0.00024 0.00836 0.01484 0.02238 -1.04581 D97 -1.00007 0.00034 -0.00547 0.02089 0.01616 -0.98391 D98 1.09745 0.00035 -0.00388 0.02087 0.01773 1.11518 D99 -3.08742 0.00038 -0.00530 0.02197 0.01742 -3.07000 D100 1.97873 0.00098 0.07415 0.01727 0.09171 2.07043 D101 -2.15557 0.00063 0.08147 0.01505 0.09661 -2.05897 D102 -0.08770 0.00026 0.09167 0.01073 0.10278 0.01508 D103 -2.38876 -0.00069 -0.07202 -0.01633 -0.08811 -2.47687 D104 1.74691 -0.00041 -0.07662 -0.01756 -0.09395 1.65296 D105 -0.29765 0.00010 -0.09409 -0.01111 -0.10498 -0.40263 D106 0.40486 -0.00043 -0.05482 -0.00609 -0.06106 0.34380 D107 -1.68168 -0.00001 -0.05490 -0.00078 -0.05560 -1.73729 D108 2.51195 -0.00030 -0.05530 -0.00236 -0.05791 2.45404 D109 -0.56886 0.00049 -0.00537 -0.00002 -0.00544 -0.57430 D110 -2.59820 -0.00008 0.00137 -0.01036 -0.00902 -2.60722 D111 1.51536 0.00018 0.00184 -0.00864 -0.00708 1.50828 D112 1.50872 0.00018 -0.01031 -0.00557 -0.01597 1.49276 D113 -0.52061 -0.00038 -0.00356 -0.01591 -0.01955 -0.54016 D114 -2.69023 -0.00013 -0.00310 -0.01419 -0.01761 -2.70785 D115 -2.60863 -0.00004 -0.00732 -0.00899 -0.01613 -2.62476 D116 1.64522 -0.00061 -0.00057 -0.01932 -0.01971 1.62551 D117 -0.52440 -0.00035 -0.00011 -0.01760 -0.01777 -0.54218 D118 0.53420 -0.00002 0.05995 0.00826 0.06699 0.60119 D119 2.63132 0.00053 0.05710 0.01585 0.07218 2.70350 D120 -1.55985 0.00052 0.05901 0.01664 0.07525 -1.48460 Item Value Threshold Converged? Maximum Force 0.002427 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.334148 0.001800 NO RMS Displacement 0.075031 0.001200 NO Predicted change in Energy=-3.594312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113574 -0.132806 0.072397 2 8 0 -0.263328 -0.239995 1.507126 3 1 0 0.592100 -0.068644 1.912661 4 6 0 1.385795 -0.166252 -0.259213 5 6 0 2.052011 0.878839 -0.897063 6 6 0 3.422015 0.809285 -1.142737 7 6 0 4.149742 -0.304700 -0.749328 8 6 0 3.496599 -1.357217 -0.113174 9 6 0 2.131051 -1.289936 0.122194 10 1 0 1.628163 -2.124907 0.595881 11 1 0 4.051748 -2.236854 0.191155 12 1 0 5.215327 -0.357110 -0.938674 13 1 0 3.917670 1.633674 -1.642176 14 1 0 1.510370 1.760768 -1.210908 15 6 0 -0.807887 -1.340395 -0.574935 16 6 0 -1.459619 -2.304953 0.189053 17 6 0 -2.090279 -3.386986 -0.421928 18 6 0 -2.077496 -3.519256 -1.803752 19 6 0 -1.424000 -2.561638 -2.574910 20 6 0 -0.795805 -1.484612 -1.965132 21 1 0 -0.278082 -0.757481 -2.580152 22 1 0 -1.401822 -2.655990 -3.654419 23 1 0 -2.570937 -4.359132 -2.278552 24 1 0 -2.595409 -4.126261 0.189294 25 1 0 -1.476003 -2.198275 1.264843 26 6 0 -0.798162 1.181524 -0.363072 27 6 0 -2.254711 1.286382 0.084552 28 6 0 -2.889455 2.639461 -0.246232 29 6 0 -4.332306 2.726873 0.237032 30 1 0 -4.768282 3.686569 -0.045352 31 1 0 -4.925041 1.924530 -0.204856 32 1 0 -4.371716 2.639096 1.324103 33 8 0 -2.136911 3.704522 0.346342 34 6 0 -1.639936 4.554042 -0.683487 35 6 0 -2.542363 4.227051 -1.866675 36 8 0 -2.821584 2.849320 -1.663783 37 1 0 -2.054534 4.336466 -2.835796 38 1 0 -3.459673 4.827847 -1.855192 39 1 0 -0.590639 4.318052 -0.900128 40 1 0 -1.714805 5.590265 -0.349065 41 1 0 -2.865846 0.504802 -0.371959 42 1 0 -2.309719 1.155590 1.166556 43 1 0 -0.244984 2.012645 0.083370 44 1 0 -0.741462 1.286668 -1.447666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446500 0.000000 3 H 1.971969 0.962069 0.000000 4 C 1.535966 2.417643 2.314415 0.000000 5 C 2.579348 3.520328 3.305089 1.393883 0.000000 6 C 3.855448 4.658811 4.256130 2.424557 1.393594 7 C 4.345185 4.956909 4.449575 2.810477 2.413103 8 C 3.816669 4.243890 3.768361 2.428007 2.775115 9 C 2.525821 2.958625 2.658137 1.401265 2.397648 10 H 2.697434 2.821524 2.652462 2.150874 3.380979 11 H 4.668086 4.933467 4.431014 3.405514 3.858848 12 H 5.428606 6.000943 5.439445 3.894022 3.396450 13 H 4.723467 5.559630 5.156954 3.400398 2.146078 14 H 2.805297 3.812711 3.734522 2.152823 1.081513 15 C 1.536028 2.417106 3.124972 2.508094 3.634252 16 C 2.558059 2.726257 3.490193 3.587669 4.862892 17 C 3.839453 4.118561 4.863831 4.741592 5.965030 18 C 4.341079 5.000667 5.731072 5.061880 6.100668 19 C 3.824222 4.837376 5.515249 4.358357 5.170562 20 C 2.538571 3.726818 4.355286 3.067183 3.851847 21 H 2.730073 4.119933 4.627859 2.916298 3.307517 22 H 4.681367 5.811604 6.454647 5.049459 5.659240 23 H 5.424705 6.051753 6.780808 6.108495 7.121553 24 H 4.703281 4.719994 5.440079 5.633189 6.915903 25 H 2.746689 2.316061 3.038427 3.826454 5.156486 26 C 1.544590 2.409233 2.945286 2.568454 2.915519 27 C 2.568795 2.884293 3.644504 3.934667 4.435934 28 C 3.936052 4.273414 4.910791 5.113702 5.285967 29 C 5.099272 5.193460 5.905287 6.427528 6.742470 30 H 6.022275 6.174359 6.831481 7.263789 7.424632 31 H 5.240203 5.417345 6.236623 6.648382 7.088856 32 H 5.232780 5.020112 5.684869 6.597409 7.021136 33 O 4.346727 4.518512 4.913008 5.268686 5.203615 34 C 4.986751 5.447625 5.752495 5.622831 5.213751 35 C 5.354192 6.044091 6.523897 6.108639 5.767056 36 O 4.386424 5.113042 5.740967 5.363630 5.312493 37 H 5.674444 6.558459 6.996965 6.224879 5.707678 38 H 6.286498 6.870577 7.388451 7.139099 6.847725 39 H 4.580779 5.165055 5.343572 4.942271 4.337256 40 H 5.957778 6.288415 6.516170 6.539058 6.056958 41 H 2.859895 3.295267 4.183984 4.305750 4.959935 42 H 2.771318 2.500272 3.236661 4.175753 4.833198 43 H 2.149500 2.664921 2.894612 2.743064 2.742800 44 H 2.172497 3.360076 3.860966 2.837009 2.876279 6 7 8 9 10 6 C 0.000000 7 C 1.387559 0.000000 8 C 2.399853 1.392508 0.000000 9 C 2.770085 2.409429 1.387316 0.000000 10 H 3.853593 3.388376 2.140831 1.083721 0.000000 11 H 3.384494 2.151123 1.083775 2.142542 2.459694 12 H 2.148974 1.083546 2.153066 3.392398 4.283423 13 H 1.083850 2.146703 3.385348 3.853895 4.937375 14 H 2.136434 3.383119 3.856417 3.386620 4.286820 15 C 4.778661 5.067658 4.329216 3.020910 2.814358 16 C 5.941590 6.028805 5.055060 3.731975 3.119667 17 C 6.965173 6.967462 5.952183 4.744820 4.056549 18 C 7.029782 7.086866 6.213131 5.137218 4.629726 19 C 6.074381 6.284355 5.632323 4.640042 4.422708 20 C 4.871171 5.227696 4.676613 3.600183 3.583907 21 H 4.267509 4.812749 4.549052 3.659250 3.948520 22 H 6.448728 6.692382 6.182374 5.348842 5.246705 23 H 7.994879 7.996529 7.107415 6.106738 5.557569 24 H 7.895778 7.809122 6.698630 5.512592 4.691406 25 H 6.231568 6.268293 5.228104 3.891216 3.176278 26 C 4.307707 5.180715 4.995261 3.863145 4.211785 27 C 5.827442 6.651609 6.332872 5.086623 5.193752 28 C 6.632339 7.646664 7.534774 6.386029 6.619458 29 C 8.106195 9.061372 8.837091 7.610711 7.693876 30 H 8.750085 9.795762 9.682594 8.508494 8.665965 31 H 8.473296 9.360428 9.038932 7.760683 7.744909 32 H 8.377097 9.250962 8.941290 7.692065 7.695751 33 O 6.442160 7.536336 7.587411 6.573459 6.944084 34 C 6.313276 7.558576 7.851893 7.001538 7.544906 35 C 6.912237 8.159013 8.409986 7.498903 7.987793 36 O 6.589064 7.706066 7.747178 6.697145 7.046223 37 H 6.730531 8.024140 8.405104 7.610863 8.190727 38 H 8.000879 9.244954 9.469919 8.520183 8.957378 39 H 5.335887 6.622974 7.038003 6.316824 6.976592 40 H 7.062196 8.324887 8.688031 7.896193 8.461220 41 H 6.342240 7.072211 6.634364 5.332378 5.296056 42 H 6.189147 6.894033 6.454862 5.176073 5.156961 43 H 4.049482 5.037568 5.039251 4.068672 4.570633 44 H 4.201835 5.190761 5.170315 4.165895 4.629261 11 12 13 14 15 11 H 0.000000 12 H 2.482714 0.000000 13 H 4.284865 2.478316 0.000000 14 H 4.940178 4.276239 2.448925 0.000000 15 C 5.000659 6.113777 5.684627 3.923773 0.000000 16 C 5.511787 7.044201 6.912410 5.225975 1.392409 17 C 6.278786 7.925847 7.924107 6.331392 2.420015 18 C 6.572050 7.995799 7.907010 6.411154 2.805233 19 C 6.143322 7.184558 6.855952 5.399465 2.423000 20 C 5.358564 6.201499 5.660818 4.052134 1.397709 21 H 5.349403 5.747372 4.919528 3.378605 2.154386 22 H 6.686220 7.513108 7.123717 5.827466 3.400996 23 H 7.379937 8.856488 8.855548 7.433042 3.888885 24 H 6.910467 8.745651 8.885456 7.312667 3.397106 25 H 5.631191 7.281433 7.226776 5.542723 2.137081 26 C 5.959371 6.233841 4.907099 2.526593 2.530822 27 C 7.224678 7.716834 6.418760 4.009875 3.070534 28 C 8.494118 8.668702 7.021197 4.589244 4.503356 29 C 9.743359 10.102006 8.531624 6.096454 5.442746 30 H 10.627126 10.808414 9.066972 6.669986 6.421491 31 H 9.902357 10.419762 8.963483 6.515634 5.267604 32 H 9.798633 10.296058 8.861355 6.465036 5.669530 33 O 8.580416 8.497266 6.700789 4.416546 5.297759 34 C 8.903737 8.436774 6.350953 4.243228 5.953862 35 C 9.460393 9.058558 6.964770 4.789283 5.972726 36 O 8.749437 8.683255 6.848051 4.489529 4.774335 37 H 9.468772 8.858872 6.663110 4.688606 6.236375 38 H 10.512801 10.147877 8.041971 5.875663 6.835074 39 H 8.106136 7.454386 5.299185 3.324233 5.671946 40 H 9.736980 9.151265 7.003680 5.080313 6.993395 41 H 7.462364 8.146743 6.993132 4.629531 2.771488 42 H 7.275187 7.959056 6.848205 4.540007 3.393852 43 H 6.044152 6.039480 4.522037 2.195420 3.463106 44 H 6.170559 6.200356 4.676084 2.313347 2.769031 16 17 18 19 20 16 C 0.000000 17 C 1.393494 0.000000 18 C 2.414038 1.388199 0.000000 19 C 2.776085 2.400095 1.392398 0.000000 20 C 2.398775 2.770589 2.410094 1.387964 0.000000 21 H 3.385143 3.854384 3.386456 2.137320 1.083977 22 H 3.859903 3.384866 2.150984 1.083851 2.143146 23 H 3.397611 2.150152 1.083657 2.152737 3.392963 24 H 2.146435 1.084102 2.146840 3.385420 3.854664 25 H 1.081190 2.153036 3.394563 3.857258 3.377087 26 C 3.591363 4.748085 5.080314 4.392627 3.110447 27 C 3.679779 4.703608 5.166358 4.750798 3.742728 28 C 5.165378 6.081744 6.404290 5.884023 4.934162 29 C 5.794299 6.545241 6.947164 6.658349 5.923931 30 H 6.848396 7.572891 7.890260 7.524824 6.797590 31 H 5.482047 6.024549 6.348211 6.164427 5.636613 32 H 5.849126 6.675870 7.278202 7.137155 6.372689 33 O 6.049566 7.133155 7.537201 6.950304 5.836830 34 C 6.916621 7.958086 8.162388 7.365936 6.230610 35 C 6.932923 7.763068 7.760497 6.916548 5.973545 36 O 5.643977 6.400665 6.413425 5.662320 4.793491 37 H 7.322027 8.091955 7.923257 6.931773 6.018920 38 H 7.684789 8.450619 8.460921 7.698471 6.852402 39 H 6.767986 7.864172 8.028118 7.129483 5.903154 40 H 7.917648 8.985395 9.232065 8.455323 7.315061 41 H 3.191697 3.968628 4.343336 4.041655 3.283449 42 H 3.695069 4.817305 5.543540 5.347977 4.366929 43 H 4.486442 5.728565 6.125460 5.420388 4.090302 44 H 4.011775 4.971366 5.000869 4.067677 2.819701 21 22 23 24 25 21 H 0.000000 22 H 2.453809 0.000000 23 H 4.280191 2.482042 0.000000 24 H 4.938472 4.284912 2.478929 0.000000 25 H 4.277252 4.941067 4.292300 2.475279 0.000000 26 C 2.990932 5.091551 6.124596 5.630967 3.812167 27 C 3.896805 5.499966 6.128303 5.424366 3.760625 28 C 4.879105 6.470749 7.294661 6.786098 5.261642 29 C 6.042680 7.259914 7.722827 7.069974 5.785494 30 H 6.807106 8.036571 8.634165 8.112752 6.869286 31 H 5.867661 6.730061 7.023278 6.495738 5.572558 32 H 6.598317 7.851363 8.074474 7.086121 5.638158 33 O 5.650583 7.550005 8.491229 7.845766 6.010279 34 C 5.802091 7.801775 9.102509 8.776237 7.029697 35 C 5.521012 7.202299 8.596103 8.602769 7.226917 36 O 4.507566 6.023853 7.238961 7.221065 5.988794 37 H 5.400874 7.070405 8.728724 9.003414 7.736457 38 H 6.468692 7.967420 9.239571 9.225124 7.939518 39 H 5.355484 7.541976 9.006396 8.747134 6.923401 40 H 6.880103 8.889548 10.170860 9.771191 7.957580 41 H 3.628499 4.786285 5.232583 4.672781 3.452160 42 H 4.671746 6.212425 6.507624 5.379090 3.457333 43 H 3.843052 6.091429 7.182499 6.574335 4.543471 44 H 2.382392 4.566222 5.992696 5.951181 4.476838 26 27 28 29 30 26 C 0.000000 27 C 1.527382 0.000000 28 C 2.552006 1.530732 0.000000 29 C 3.903639 2.532719 1.524141 0.000000 30 H 4.705109 3.477904 2.160273 1.091253 0.000000 31 H 4.196215 2.760735 2.157881 1.091034 1.776175 32 H 4.212050 2.801434 2.159410 1.091320 1.769144 33 O 2.942964 2.435121 1.432418 2.405723 2.660425 34 C 3.490719 3.412541 2.327684 3.381532 3.308516 35 C 3.818153 3.540843 2.294941 3.143249 2.926441 36 O 2.927051 2.412633 1.434607 2.431126 2.666447 37 H 4.200773 4.227472 3.206675 4.149856 3.946311 38 H 4.754549 4.213848 2.775417 3.090790 2.508086 39 H 3.188934 3.595797 2.920583 4.221973 4.310698 40 H 4.503047 4.359235 3.177676 3.923498 3.611097 41 H 2.175626 1.092134 2.138488 2.731112 3.721502 42 H 2.150637 1.091268 2.129304 2.724666 3.730832 43 H 1.093654 2.136928 2.737656 4.152100 4.824812 44 H 1.091153 2.153512 2.808445 4.219782 4.892984 31 32 33 34 35 31 H 0.000000 32 H 1.776088 0.000000 33 O 3.353485 2.661861 0.000000 34 C 4.235014 3.893592 1.424506 0.000000 35 C 3.706805 4.006145 2.309735 1.523559 0.000000 36 O 2.721808 3.372620 2.289268 2.294198 1.420306 37 H 4.580294 5.055211 3.245326 2.202649 1.090478 38 H 3.646939 3.966153 2.803268 2.181583 1.096607 39 H 4.999940 4.697089 2.078717 1.097109 2.179845 40 H 4.874836 4.309068 2.053726 1.091423 2.201442 41 H 2.506758 3.114399 3.359392 4.242199 4.024171 42 H 3.051549 2.545082 2.683220 3.926926 4.323019 43 H 4.689752 4.354512 2.551664 2.998776 3.739548 44 H 4.410644 4.763456 3.318398 3.473752 3.473422 36 37 38 39 40 36 O 0.000000 37 H 2.042935 0.000000 38 H 2.087669 1.782541 0.000000 39 H 2.778031 2.426961 3.066496 0.000000 40 H 3.235154 2.805576 2.427811 1.784923 0.000000 41 H 2.677225 4.627134 4.608832 4.471734 5.214150 42 H 3.337895 5.118781 4.892732 4.150613 4.724127 43 H 3.223575 4.146824 4.692293 2.530147 3.891881 44 H 2.610650 3.598935 4.482711 3.084126 4.547007 41 42 43 44 41 H 0.000000 42 H 1.760634 0.000000 43 H 3.057750 2.484143 0.000000 44 H 2.506286 3.051356 1.765675 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.764659 -0.052118 -0.637223 2 8 0 0.735891 0.038417 -2.080600 3 1 0 1.169036 -0.741924 -2.439807 4 6 0 1.782102 -1.132983 -0.242595 5 6 0 1.441681 -2.279679 0.473024 6 6 0 2.400211 -3.245298 0.774530 7 6 0 3.714462 -3.082684 0.360259 8 6 0 4.069104 -1.940790 -0.353454 9 6 0 3.115298 -0.976353 -0.644591 10 1 0 3.406936 -0.079924 -1.179207 11 1 0 5.094058 -1.797367 -0.675118 12 1 0 4.458722 -3.834964 0.593116 13 1 0 2.111931 -4.127678 1.334022 14 1 0 0.423994 -2.434128 0.804883 15 6 0 1.217886 1.305368 -0.079371 16 6 0 1.506473 2.380052 -0.916374 17 6 0 1.907165 3.604789 -0.386005 18 6 0 2.024959 3.771240 0.987135 19 6 0 1.742802 2.700264 1.831036 20 6 0 1.344250 1.480750 1.301521 21 1 0 1.144424 0.653309 1.972652 22 1 0 1.836130 2.815244 2.904723 23 1 0 2.333393 4.724860 1.399190 24 1 0 2.124455 4.431030 -1.053380 25 1 0 1.407739 2.252850 -1.985506 26 6 0 -0.671273 -0.376303 -0.169500 27 6 0 -1.714919 0.617962 -0.674610 28 6 0 -3.147802 0.224149 -0.307324 29 6 0 -4.169561 1.217338 -0.848238 30 1 0 -5.176120 0.930426 -0.539445 31 1 0 -3.955111 2.218575 -0.471552 32 1 0 -4.137537 1.234729 -1.938950 33 8 0 -3.455144 -1.079615 -0.814827 34 6 0 -3.757581 -1.945399 0.275204 35 6 0 -4.099229 -0.977276 1.400925 36 8 0 -3.250328 0.126294 1.120265 37 1 0 -3.852303 -1.352733 2.394505 38 1 0 -5.156162 -0.685852 1.378299 39 1 0 -2.886002 -2.562818 0.525790 40 1 0 -4.587673 -2.593162 -0.012116 41 1 0 -1.528105 1.620262 -0.283138 42 1 0 -1.660850 0.675700 -1.763007 43 1 0 -0.933485 -1.367123 -0.551075 44 1 0 -0.704943 -0.418253 0.920326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3547844 0.2074226 0.1544429 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1819.1156794700 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.14D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.97D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999869 0.003752 -0.000301 0.015763 Ang= 1.86 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.210569606 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000610940 0.000362700 0.000447676 2 8 0.000357121 -0.001899113 -0.000293572 3 1 0.000087249 0.000991612 0.000154670 4 6 0.000202535 -0.000154297 -0.000026925 5 6 -0.000012232 0.000563002 -0.000285604 6 6 0.000117359 0.000380044 -0.000221581 7 6 0.000419306 -0.000171560 0.000036028 8 6 0.000436672 -0.000232449 0.000060998 9 6 -0.000656919 -0.000136915 -0.000009490 10 1 0.000022552 0.000153047 0.000143488 11 1 -0.000028223 0.000000381 -0.000022327 12 1 -0.000035834 -0.000018820 -0.000014243 13 1 -0.000016416 -0.000019217 0.000023004 14 1 0.000280026 -0.000223600 -0.000056498 15 6 0.000246150 0.000517331 -0.000131209 16 6 -0.000552643 0.000403899 0.000625689 17 6 -0.000294552 -0.000135006 0.000449926 18 6 -0.000142563 -0.000238102 -0.000394889 19 6 -0.000312682 -0.000267919 -0.000413161 20 6 0.000384957 0.000139342 -0.000017639 21 1 -0.000132103 0.000103118 0.000034383 22 1 0.000031365 0.000023055 0.000022400 23 1 0.000139390 -0.000039049 0.000007571 24 1 0.000049157 0.000048161 0.000018654 25 1 0.000059559 -0.000291715 -0.000045136 26 6 0.000375053 -0.000156951 0.001045830 27 6 -0.000073666 0.002226451 -0.000115245 28 6 -0.000983575 -0.005636924 -0.002210878 29 6 -0.000026066 0.000283518 0.000442930 30 1 -0.000095578 -0.000240312 0.000009438 31 1 -0.000152096 0.000076023 0.000078494 32 1 0.000077285 0.000066893 -0.000085870 33 8 0.001146467 0.002896372 0.001290547 34 6 -0.000341322 0.001444974 -0.000248301 35 6 0.002062139 0.000972132 -0.001301383 36 8 -0.000913314 -0.000078221 0.001781504 37 1 -0.000279116 0.000277059 0.000171994 38 1 -0.000136592 -0.000239269 0.000195712 39 1 -0.000692045 0.000270922 0.000012897 40 1 0.000266401 -0.000043585 -0.000237088 41 1 0.000331564 -0.000281064 -0.000394007 42 1 -0.000431790 -0.000712062 -0.000072325 43 1 -0.000172871 -0.000912688 -0.000373384 44 1 0.000000833 -0.000071201 -0.000083077 ------------------------------------------------------------------- Cartesian Forces: Max 0.005636924 RMS 0.000785953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003946920 RMS 0.000525621 Search for a local minimum. Step number 7 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.18D-04 DEPred=-3.59D-04 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 2.4000D+00 1.2332D+00 Trust test= 8.84D-01 RLast= 4.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00240 0.00350 0.00369 0.00445 Eigenvalues --- 0.00501 0.01040 0.01507 0.01675 0.01810 Eigenvalues --- 0.01836 0.02790 0.02803 0.02821 0.02821 Eigenvalues --- 0.02826 0.02831 0.02844 0.02844 0.02857 Eigenvalues --- 0.02864 0.02865 0.02866 0.02866 0.02870 Eigenvalues --- 0.02873 0.02882 0.03502 0.03948 0.04730 Eigenvalues --- 0.04802 0.05073 0.05126 0.05200 0.05576 Eigenvalues --- 0.05595 0.05602 0.05687 0.06111 0.06984 Eigenvalues --- 0.08128 0.08366 0.08827 0.09038 0.09757 Eigenvalues --- 0.10501 0.11014 0.11197 0.12098 0.12286 Eigenvalues --- 0.12753 0.14810 0.15939 0.15966 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16021 Eigenvalues --- 0.16074 0.17327 0.17946 0.19940 0.21934 Eigenvalues --- 0.22000 0.22000 0.22001 0.22018 0.22289 Eigenvalues --- 0.23466 0.23510 0.24957 0.25168 0.27375 Eigenvalues --- 0.28041 0.28637 0.28659 0.29262 0.29602 Eigenvalues --- 0.29754 0.31564 0.31820 0.31924 0.31998 Eigenvalues --- 0.32040 0.32100 0.32152 0.32212 0.32297 Eigenvalues --- 0.32484 0.33090 0.33161 0.33194 0.33215 Eigenvalues --- 0.33227 0.33288 0.33312 0.33341 0.33362 Eigenvalues --- 0.33497 0.33655 0.37619 0.38129 0.41227 Eigenvalues --- 0.42547 0.43219 0.46981 0.50278 0.50281 Eigenvalues --- 0.50499 0.50526 0.54293 0.55898 0.56004 Eigenvalues --- 0.56464 0.56602 0.56675 0.56968 0.57089 Eigenvalues --- 0.59747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-4.67541878D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.97829 0.60967 -0.58795 Iteration 1 RMS(Cart)= 0.04027411 RMS(Int)= 0.00087008 Iteration 2 RMS(Cart)= 0.00111964 RMS(Int)= 0.00058800 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00058800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73349 -0.00012 -0.00022 0.00024 0.00002 2.73351 R2 2.90256 0.00079 -0.00015 0.00123 0.00109 2.90364 R3 2.90267 -0.00004 -0.00153 0.00207 0.00054 2.90321 R4 2.91885 0.00017 -0.00167 0.00076 -0.00090 2.91795 R5 1.81805 0.00032 -0.00021 0.00052 0.00031 1.81836 R6 2.63406 0.00077 -0.00057 0.00076 0.00019 2.63425 R7 2.64801 0.00001 -0.00001 -0.00070 -0.00071 2.64730 R8 2.63351 0.00038 -0.00021 0.00024 0.00003 2.63354 R9 2.04376 -0.00031 -0.00007 -0.00052 -0.00059 2.04317 R10 2.62211 0.00045 -0.00072 0.00074 0.00002 2.62213 R11 2.04818 -0.00003 -0.00018 -0.00020 -0.00038 2.04780 R12 2.63146 0.00021 -0.00000 0.00003 0.00003 2.63148 R13 2.04760 -0.00003 -0.00015 -0.00020 -0.00036 2.04725 R14 2.62165 0.00053 -0.00083 0.00076 -0.00008 2.62157 R15 2.04804 -0.00002 -0.00016 -0.00015 -0.00031 2.04773 R16 2.04794 -0.00007 -0.00024 -0.00025 -0.00049 2.04745 R17 2.63127 0.00064 -0.00140 0.00125 -0.00013 2.63114 R18 2.64129 0.00024 0.00023 0.00006 0.00030 2.64159 R19 2.63332 0.00025 0.00016 -0.00005 0.00011 2.63344 R20 2.04315 -0.00007 0.00010 -0.00059 -0.00049 2.04266 R21 2.62332 0.00054 -0.00103 0.00082 -0.00022 2.62309 R22 2.04866 -0.00004 -0.00013 -0.00026 -0.00038 2.04827 R23 2.63125 0.00025 0.00029 -0.00019 0.00009 2.63135 R24 2.04781 -0.00004 -0.00018 -0.00018 -0.00036 2.04745 R25 2.62287 0.00060 -0.00126 0.00116 -0.00011 2.62277 R26 2.04818 -0.00002 -0.00022 -0.00011 -0.00033 2.04786 R27 2.04842 -0.00001 -0.00025 -0.00016 -0.00041 2.04801 R28 2.88633 0.00012 -0.00018 0.00188 0.00171 2.88804 R29 2.06671 -0.00093 0.00137 -0.00253 -0.00115 2.06555 R30 2.06198 0.00008 -0.00094 0.00057 -0.00037 2.06161 R31 2.89266 0.00009 -0.00054 -0.00269 -0.00324 2.88943 R32 2.06383 0.00018 0.00048 -0.00068 -0.00020 2.06364 R33 2.06220 0.00004 -0.00156 0.00086 -0.00070 2.06150 R34 2.88021 0.00034 -0.00227 0.00330 0.00103 2.88124 R35 2.70688 0.00395 -0.00635 0.01221 0.00495 2.71183 R36 2.71101 -0.00070 0.00035 -0.00285 -0.00371 2.70731 R37 2.06217 -0.00018 0.00039 -0.00089 -0.00050 2.06167 R38 2.06176 -0.00000 -0.00005 0.00000 -0.00005 2.06171 R39 2.06230 -0.00009 -0.00022 -0.00030 -0.00053 2.06177 R40 2.69193 0.00111 -0.00026 0.00288 0.00327 2.69519 R41 2.87911 -0.00025 0.00120 -0.00181 0.00060 2.87971 R42 2.07324 -0.00072 0.00119 -0.00174 -0.00054 2.07269 R43 2.06249 -0.00013 0.00047 -0.00099 -0.00052 2.06197 R44 2.68399 0.00169 -0.00457 0.00498 0.00060 2.68459 R45 2.06071 -0.00025 -0.00026 -0.00108 -0.00135 2.05936 R46 2.07229 -0.00001 -0.00010 0.00034 0.00024 2.07253 A1 1.88977 -0.00036 0.00070 -0.00147 -0.00080 1.88897 A2 1.88909 -0.00031 -0.00398 -0.00001 -0.00400 1.88509 A3 1.87214 0.00061 0.00190 0.00292 0.00483 1.87697 A4 1.91043 0.00041 -0.00243 0.00306 0.00061 1.91105 A5 1.97177 0.00022 0.00359 -0.00453 -0.00094 1.97083 A6 1.92817 -0.00059 0.00003 0.00012 0.00015 1.92833 A7 1.88898 -0.00006 -0.00172 0.00124 -0.00049 1.88849 A8 2.15201 0.00096 -0.00160 0.00165 0.00005 2.15206 A9 2.06902 -0.00082 0.00172 -0.00207 -0.00036 2.06867 A10 2.06190 -0.00014 -0.00007 0.00036 0.00029 2.06220 A11 2.10961 -0.00001 0.00027 -0.00034 -0.00007 2.10953 A12 2.09998 0.00018 -0.00051 0.00068 0.00017 2.10015 A13 2.07360 -0.00017 0.00024 -0.00034 -0.00010 2.07350 A14 2.10096 0.00002 -0.00022 0.00005 -0.00017 2.10078 A15 2.08615 -0.00002 0.00023 -0.00015 0.00008 2.08623 A16 2.09608 -0.00001 -0.00000 0.00010 0.00009 2.09617 A17 2.08329 -0.00004 -0.00002 -0.00002 -0.00004 2.08325 A18 2.10025 0.00003 0.00009 0.00008 0.00017 2.10042 A19 2.09964 0.00001 -0.00007 -0.00006 -0.00013 2.09951 A20 2.09732 0.00001 0.00026 -0.00006 0.00020 2.09752 A21 2.09612 0.00001 -0.00036 0.00029 -0.00007 2.09606 A22 2.08969 -0.00002 0.00010 -0.00023 -0.00013 2.08957 A23 2.11322 0.00016 -0.00023 0.00004 -0.00020 2.11302 A24 2.08291 -0.00013 -0.00011 -0.00006 -0.00018 2.08273 A25 2.08696 -0.00003 0.00034 0.00006 0.00040 2.08736 A26 2.12345 -0.00042 0.00120 -0.00156 -0.00043 2.12301 A27 2.09022 0.00044 -0.00136 0.00230 0.00086 2.09108 A28 2.06952 -0.00002 0.00038 -0.00078 -0.00044 2.06908 A29 2.10500 -0.00000 -0.00005 0.00030 0.00025 2.10525 A30 2.07680 0.00022 -0.00103 0.00224 0.00118 2.07798 A31 2.10136 -0.00021 0.00109 -0.00248 -0.00143 2.09993 A32 2.10164 0.00002 -0.00016 0.00027 0.00011 2.10174 A33 2.08654 -0.00006 0.00019 -0.00056 -0.00037 2.08617 A34 2.09501 0.00005 -0.00003 0.00030 0.00026 2.09527 A35 2.08298 -0.00000 0.00006 -0.00026 -0.00020 2.08278 A36 2.10109 0.00002 -0.00002 0.00029 0.00027 2.10136 A37 2.09911 -0.00002 -0.00004 -0.00003 -0.00007 2.09905 A38 2.09760 0.00001 0.00012 -0.00004 0.00007 2.09768 A39 2.09595 0.00003 -0.00031 0.00019 -0.00012 2.09583 A40 2.08962 -0.00004 0.00020 -0.00015 0.00005 2.08967 A41 2.10962 0.00000 -0.00036 0.00056 0.00022 2.10983 A42 2.09352 -0.00005 0.00073 -0.00082 -0.00010 2.09342 A43 2.07994 0.00005 -0.00041 0.00033 -0.00009 2.07984 A44 1.98063 -0.00051 -0.00181 0.00240 0.00060 1.98123 A45 1.88324 -0.00007 0.00728 -0.00450 0.00274 1.88599 A46 1.91686 0.00013 0.00228 -0.00281 -0.00054 1.91632 A47 1.88656 0.00073 -0.00819 0.00987 0.00168 1.88824 A48 1.91160 -0.00019 0.00153 -0.00475 -0.00323 1.90837 A49 1.88204 -0.00006 -0.00108 -0.00007 -0.00121 1.88083 A50 1.97446 0.00346 -0.01901 0.02188 0.00279 1.97725 A51 1.94121 -0.00151 0.00974 -0.01433 -0.00450 1.93671 A52 1.90755 -0.00068 -0.00078 0.00457 0.00349 1.91103 A53 1.88622 -0.00104 0.00734 -0.00986 -0.00236 1.88386 A54 1.87476 -0.00072 -0.00028 0.00335 0.00280 1.87756 A55 1.87598 0.00039 0.00420 -0.00644 -0.00230 1.87368 A56 1.95490 -0.00137 0.00598 -0.00581 -0.00052 1.95438 A57 1.92837 0.00183 -0.01248 0.01069 -0.00107 1.92729 A58 1.89992 0.00060 -0.00722 0.00638 -0.00031 1.89961 A59 1.90026 -0.00061 0.00870 -0.00796 0.00143 1.90168 A60 1.92805 0.00056 0.00105 0.00122 0.00309 1.93114 A61 1.84954 -0.00097 0.00404 -0.00433 -0.00273 1.84681 A62 1.92474 0.00019 0.00312 0.00030 0.00343 1.92817 A63 1.92166 0.00025 -0.00223 0.00358 0.00135 1.92300 A64 1.92347 -0.00017 -0.00045 -0.00044 -0.00090 1.92258 A65 1.90168 -0.00022 0.00048 -0.00217 -0.00169 1.89999 A66 1.89027 -0.00002 -0.00145 -0.00078 -0.00223 1.88805 A67 1.90146 -0.00004 0.00052 -0.00059 -0.00007 1.90139 A68 1.90460 0.00015 0.00178 0.00160 -0.00171 1.90289 A69 1.79958 -0.00006 0.00192 0.00035 0.00073 1.80031 A70 1.92639 -0.00009 -0.00434 -0.00165 -0.00540 1.92099 A71 1.89732 0.00034 0.00067 0.00528 0.00638 1.90370 A72 1.94656 -0.00019 0.00100 -0.00275 -0.00144 1.94512 A73 1.98351 0.00010 -0.00151 0.00104 -0.00015 1.98336 A74 1.90746 -0.00009 0.00198 -0.00195 -0.00011 1.90735 A75 1.78615 0.00049 -0.00242 0.00139 -0.00247 1.78368 A76 1.98631 0.00013 0.00041 0.00379 0.00518 1.99149 A77 1.94954 -0.00028 -0.00056 -0.00348 -0.00441 1.94514 A78 1.88833 0.00025 -0.00332 0.00711 0.00416 1.89250 A79 1.94497 -0.00061 0.00610 -0.00800 -0.00134 1.94363 A80 1.90556 0.00003 -0.00013 -0.00070 -0.00097 1.90459 A81 1.86748 0.00093 -0.01097 0.00851 -0.00764 1.85984 D1 0.26170 0.00065 0.03067 0.03377 0.06445 0.32614 D2 2.33111 0.00077 0.02592 0.03659 0.06252 2.39363 D3 -1.87135 0.00023 0.02487 0.03833 0.06320 -1.80816 D4 -2.07981 -0.00047 -0.01103 -0.01081 -0.02184 -2.10165 D5 1.03730 -0.00044 -0.00842 -0.01411 -0.02253 1.01477 D6 2.14756 -0.00012 -0.00527 -0.01167 -0.01694 2.13062 D7 -1.01851 -0.00009 -0.00266 -0.01496 -0.01763 -1.03614 D8 -0.00892 0.00019 -0.00603 -0.01090 -0.01693 -0.02585 D9 3.10819 0.00022 -0.00342 -0.01420 -0.01762 3.09057 D10 0.01549 0.00036 -0.02470 0.02700 0.00228 0.01777 D11 -3.12930 0.00022 -0.01288 0.01306 0.00017 -3.12914 D12 2.07172 -0.00002 -0.02757 0.02695 -0.00061 2.07111 D13 -1.07307 -0.00016 -0.01575 0.01301 -0.00273 -1.07580 D14 -2.02950 0.00014 -0.02469 0.02342 -0.00127 -2.03077 D15 1.10889 -0.00000 -0.01287 0.00948 -0.00339 1.10550 D16 -0.95963 -0.00046 -0.01114 -0.02456 -0.03569 -0.99532 D17 1.13032 0.00009 -0.01753 -0.01378 -0.03132 1.09900 D18 -3.10567 0.00005 -0.01353 -0.01798 -0.03150 -3.13717 D19 -3.04073 -0.00055 -0.01536 -0.02198 -0.03733 -3.07807 D20 -0.95079 -0.00000 -0.02174 -0.01120 -0.03297 -0.98375 D21 1.09642 -0.00004 -0.01775 -0.01540 -0.03315 1.06327 D22 1.09579 -0.00080 -0.01478 -0.02280 -0.03757 1.05822 D23 -3.09744 -0.00025 -0.02117 -0.01202 -0.03320 -3.13064 D24 -1.05024 -0.00029 -0.01718 -0.01622 -0.03338 -1.08362 D25 3.11242 0.00002 0.00155 -0.00080 0.00075 3.11317 D26 -0.02960 -0.00003 0.00237 -0.00119 0.00118 -0.02842 D27 -0.00478 0.00000 -0.00107 0.00252 0.00144 -0.00334 D28 3.13639 -0.00005 -0.00026 0.00213 0.00187 3.13826 D29 -3.10577 -0.00004 -0.00130 0.00011 -0.00119 -3.10696 D30 0.05119 -0.00012 -0.00106 -0.00278 -0.00384 0.04734 D31 0.01262 0.00001 0.00114 -0.00299 -0.00185 0.01077 D32 -3.11361 -0.00008 0.00138 -0.00588 -0.00450 -3.11811 D33 -0.00476 -0.00001 0.00023 -0.00034 -0.00011 -0.00487 D34 3.13936 -0.00001 0.00030 -0.00032 -0.00002 3.13934 D35 3.13725 0.00005 -0.00058 0.00005 -0.00053 3.13672 D36 -0.00181 0.00004 -0.00050 0.00006 -0.00044 -0.00225 D37 0.00662 -0.00000 0.00058 -0.00144 -0.00086 0.00576 D38 -3.13917 -0.00001 0.00050 -0.00046 0.00004 -3.13914 D39 -3.13752 0.00001 0.00051 -0.00146 -0.00095 -3.13847 D40 -0.00012 -0.00000 0.00042 -0.00048 -0.00006 -0.00018 D41 0.00115 0.00001 -0.00051 0.00097 0.00046 0.00161 D42 3.13198 0.00001 0.00004 0.00140 0.00144 3.13342 D43 -3.13625 0.00002 -0.00043 -0.00001 -0.00043 -3.13669 D44 -0.00542 0.00002 0.00013 0.00042 0.00054 -0.00488 D45 -0.01094 -0.00002 -0.00036 0.00128 0.00091 -0.01003 D46 3.11526 0.00007 -0.00061 0.00417 0.00356 3.11882 D47 3.14137 -0.00001 -0.00091 0.00085 -0.00006 3.14131 D48 -0.01562 0.00008 -0.00116 0.00375 0.00259 -0.01303 D49 3.13388 -0.00005 0.00828 -0.00646 0.00186 3.13574 D50 0.00042 -0.00017 0.01412 -0.01336 0.00078 0.00120 D51 -0.00455 0.00008 -0.00337 0.00732 0.00395 -0.00061 D52 -3.13801 -0.00004 0.00246 0.00042 0.00287 -3.13514 D53 -3.13353 0.00007 -0.00921 0.00785 -0.00134 -3.13487 D54 0.02441 -0.00000 -0.00593 0.00283 -0.00308 0.02133 D55 0.00497 -0.00007 0.00228 -0.00566 -0.00339 0.00158 D56 -3.12028 -0.00014 0.00556 -0.01069 -0.00513 -3.12542 D57 0.00031 -0.00002 0.00147 -0.00243 -0.00096 -0.00065 D58 -3.13812 -0.00008 0.00301 -0.00569 -0.00268 -3.14080 D59 3.13365 0.00011 -0.00444 0.00458 0.00014 3.13379 D60 -0.00478 0.00004 -0.00290 0.00132 -0.00158 -0.00636 D61 0.00360 -0.00006 0.00159 -0.00424 -0.00265 0.00094 D62 -3.13800 -0.00008 0.00241 -0.00380 -0.00139 -3.13939 D63 -3.14117 0.00000 0.00004 -0.00096 -0.00092 3.14109 D64 0.00041 -0.00002 0.00087 -0.00053 0.00034 0.00075 D65 -0.00319 0.00008 -0.00268 0.00589 0.00321 0.00002 D66 3.13567 0.00004 -0.00112 0.00339 0.00227 3.13794 D67 3.13841 0.00009 -0.00351 0.00546 0.00195 3.14036 D68 -0.00591 0.00006 -0.00194 0.00295 0.00101 -0.00491 D69 -0.00113 -0.00001 0.00074 -0.00092 -0.00017 -0.00130 D70 3.12425 0.00006 -0.00251 0.00406 0.00156 3.12581 D71 -3.14000 0.00003 -0.00081 0.00158 0.00077 -3.13923 D72 -0.01462 0.00009 -0.00406 0.00655 0.00249 -0.01213 D73 3.05582 0.00046 -0.01180 -0.01124 -0.02296 3.03286 D74 -1.10063 0.00048 -0.00837 -0.01897 -0.02738 -1.12801 D75 0.96793 -0.00040 0.00201 -0.03276 -0.03076 0.93717 D76 0.96776 0.00037 -0.01417 -0.01385 -0.02795 0.93982 D77 3.09450 0.00038 -0.01074 -0.02157 -0.03236 3.06213 D78 -1.12013 -0.00049 -0.00036 -0.03536 -0.03575 -1.15587 D79 -1.07844 0.00013 -0.00898 -0.01675 -0.02567 -1.10410 D80 1.04830 0.00014 -0.00555 -0.02448 -0.03008 1.01822 D81 3.11686 -0.00073 0.00483 -0.03827 -0.03347 3.08340 D82 -3.12076 -0.00013 0.02702 -0.00793 0.01909 -3.10168 D83 -0.99897 -0.00056 0.03369 -0.01457 0.01980 -0.97917 D84 1.02519 -0.00035 0.02666 -0.01007 0.01573 1.04093 D85 1.00514 0.00023 0.02178 0.00283 0.02468 1.02982 D86 3.12693 -0.00020 0.02845 -0.00381 0.02540 -3.13086 D87 -1.13209 0.00001 0.02143 0.00069 0.02133 -1.11076 D88 -1.01416 0.00067 0.01342 0.01361 0.02713 -0.98702 D89 1.10764 0.00024 0.02009 0.00697 0.02785 1.13548 D90 3.13180 0.00046 0.01307 0.01147 0.02378 -3.12760 D91 -3.10505 0.00028 -0.00012 0.01491 0.01487 -3.09018 D92 -1.00596 0.00029 0.00106 0.01470 0.01583 -0.99012 D93 1.09205 0.00030 -0.00001 0.01596 0.01603 1.10808 D94 1.04027 -0.00071 0.00575 0.01077 0.01558 1.05585 D95 3.13936 -0.00070 0.00693 0.01056 0.01654 -3.12728 D96 -1.04581 -0.00069 0.00586 0.01183 0.01674 -1.02907 D97 -0.98391 0.00050 -0.00450 0.01994 0.01630 -0.96761 D98 1.11518 0.00052 -0.00333 0.01972 0.01726 1.13244 D99 -3.07000 0.00052 -0.00440 0.02099 0.01746 -3.05253 D100 2.07043 0.00091 0.05430 -0.00598 0.04863 2.11906 D101 -2.05897 -0.00001 0.05974 -0.01160 0.04824 -2.01073 D102 0.01508 -0.00020 0.06736 -0.01664 0.05110 0.06618 D103 -2.47687 -0.00117 -0.05275 0.00582 -0.04667 -2.52354 D104 1.65296 -0.00023 -0.05612 0.00801 -0.04784 1.60512 D105 -0.40263 0.00076 -0.06914 0.01930 -0.04958 -0.45221 D106 0.34380 -0.00022 -0.04029 0.00797 -0.03238 0.31143 D107 -1.73729 0.00007 -0.04047 0.01177 -0.02855 -1.76583 D108 2.45404 0.00003 -0.04072 0.01186 -0.02910 2.42493 D109 -0.57430 0.00074 -0.00396 0.00516 0.00117 -0.57313 D110 -2.60722 0.00009 0.00124 -0.00588 -0.00470 -2.61192 D111 1.50828 0.00018 0.00155 -0.00510 -0.00389 1.50440 D112 1.49276 0.00052 -0.00748 0.00211 -0.00545 1.48731 D113 -0.54016 -0.00014 -0.00228 -0.00894 -0.01132 -0.55148 D114 -2.70785 -0.00005 -0.00197 -0.00816 -0.01050 -2.71835 D115 -2.62476 0.00032 -0.00521 -0.00188 -0.00685 -2.63161 D116 1.62551 -0.00034 -0.00001 -0.01292 -0.01272 1.61279 D117 -0.54218 -0.00025 0.00031 -0.01214 -0.01191 -0.55409 D118 0.60119 -0.00036 0.04405 -0.01266 0.02987 0.63106 D119 2.70350 0.00015 0.04177 -0.00443 0.03641 2.73991 D120 -1.48460 -0.00002 0.04316 -0.00558 0.03708 -1.44752 Item Value Threshold Converged? Maximum Force 0.003947 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.206787 0.001800 NO RMS Displacement 0.040399 0.001200 NO Predicted change in Energy=-2.163994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102248 -0.135173 0.070926 2 8 0 -0.248503 -0.240919 1.506134 3 1 0 0.594843 -0.016643 1.911549 4 6 0 1.396812 -0.176595 -0.263830 5 6 0 2.061948 0.854040 -0.926083 6 6 0 3.431142 0.777920 -1.174395 7 6 0 4.158918 -0.328093 -0.759149 8 6 0 3.506753 -1.365412 -0.097509 9 6 0 2.142120 -1.291570 0.140936 10 1 0 1.640440 -2.113452 0.637643 11 1 0 4.062109 -2.238116 0.225257 12 1 0 5.223703 -0.385884 -0.950349 13 1 0 3.925969 1.590712 -1.692862 14 1 0 1.520443 1.729499 -1.256746 15 6 0 -0.803891 -1.343222 -0.568273 16 6 0 -1.457381 -2.300637 0.203032 17 6 0 -2.092993 -3.384551 -0.399562 18 6 0 -2.084548 -3.525451 -1.780449 19 6 0 -1.433025 -2.572736 -2.559399 20 6 0 -0.799389 -1.494287 -1.957950 21 1 0 -0.284724 -0.770531 -2.579110 22 1 0 -1.415991 -2.672633 -3.638329 23 1 0 -2.580580 -4.367228 -2.248703 24 1 0 -2.597038 -4.119066 0.217903 25 1 0 -1.471151 -2.188704 1.278064 26 6 0 -0.780868 1.179728 -0.370433 27 6 0 -2.251688 1.272551 0.034199 28 6 0 -2.877583 2.634022 -0.270029 29 6 0 -4.327256 2.712498 0.195759 30 1 0 -4.765006 3.673224 -0.079261 31 1 0 -4.913300 1.913997 -0.261679 32 1 0 -4.379349 2.612923 1.280998 33 8 0 -2.127717 3.682226 0.361082 34 6 0 -1.669176 4.591814 -0.637183 35 6 0 -2.562671 4.276102 -1.830578 36 8 0 -2.785353 2.881342 -1.678148 37 1 0 -2.089981 4.445893 -2.797700 38 1 0 -3.503522 4.837987 -1.786892 39 1 0 -0.613504 4.399962 -0.864702 40 1 0 -1.778265 5.612373 -0.266837 41 1 0 -2.845286 0.508731 -0.472504 42 1 0 -2.345739 1.099099 1.107107 43 1 0 -0.245526 2.010587 0.096284 44 1 0 -0.695729 1.294541 -1.451987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446511 0.000000 3 H 1.971771 0.962233 0.000000 4 C 1.536541 2.417430 2.324008 0.000000 5 C 2.579984 3.528852 3.310989 1.393985 0.000000 6 C 3.856087 4.665089 4.266026 2.424609 1.393609 7 C 4.345547 4.956255 4.464556 2.810254 2.413004 8 C 3.816641 4.235340 3.786121 2.427509 2.774881 9 C 2.525736 2.946644 2.674804 1.400889 2.397624 10 H 2.696612 2.797992 2.666968 2.150215 3.380669 11 H 4.667768 4.920449 4.449771 3.404833 3.858453 12 H 5.428777 6.000030 5.454645 3.893612 3.396277 13 H 4.723999 5.569081 5.164473 3.400316 2.145975 14 H 2.805858 3.826907 3.734145 2.152757 1.081200 15 C 1.536314 2.413854 3.140985 2.509342 3.628915 16 C 2.557943 2.720643 3.513870 3.588305 4.859277 17 C 3.839647 4.112936 4.889632 4.742167 5.958727 18 C 4.341784 4.996082 5.755147 5.063085 6.091249 19 C 3.825087 4.834151 5.534910 4.361090 5.159976 20 C 2.539593 3.724819 4.370393 3.070774 3.842738 21 H 2.731239 4.119589 4.637672 2.922472 3.298272 22 H 4.682221 5.808766 6.472935 5.052654 5.647102 23 H 5.425228 6.046801 6.805776 6.109073 7.110839 24 H 4.702870 4.713298 5.466847 5.632582 6.909895 25 H 2.747375 2.311006 3.063899 3.827692 5.157455 26 C 1.544114 2.413122 2.920844 2.567735 2.914863 27 C 2.569655 2.910316 3.645436 3.937054 4.439003 28 C 3.935375 4.281601 4.882935 5.115668 5.291286 29 C 5.096617 5.203459 5.883809 6.428300 6.747913 30 H 6.022272 6.183268 6.804883 7.267955 7.434529 31 H 5.239842 5.434074 6.228157 6.647412 7.086539 32 H 5.225887 5.025832 5.661696 6.597873 7.032438 33 O 4.331195 4.498184 4.847465 5.263394 5.216199 34 C 5.030018 5.474251 5.732338 5.681320 5.289206 35 C 5.397105 6.073919 6.511610 6.161064 5.823720 36 O 4.399735 5.130670 5.719263 5.370454 5.307719 37 H 5.759016 6.624216 7.021364 6.320255 5.800248 38 H 6.304956 6.872733 7.351360 7.174888 6.898354 39 H 4.658780 5.224162 5.354819 5.034609 4.442451 40 H 5.996449 6.304334 6.485587 6.602520 6.150088 41 H 2.869527 3.349667 4.218320 4.302163 4.940235 42 H 2.762308 2.520570 3.246387 4.184919 4.860208 43 H 2.150688 2.656495 2.847994 2.758753 2.776197 44 H 2.171535 3.362756 3.833817 2.820405 2.841725 6 7 8 9 10 6 C 0.000000 7 C 1.387571 0.000000 8 C 2.399848 1.392521 0.000000 9 C 2.770282 2.409547 1.387275 0.000000 10 H 3.853587 3.388402 2.140827 1.083463 0.000000 11 H 3.384319 2.150957 1.083610 2.142293 2.459692 12 H 2.148932 1.083358 2.152842 3.392245 4.283222 13 H 1.083648 2.146602 3.385197 3.853892 4.937179 14 H 2.136131 3.382727 3.855869 3.386274 4.286185 15 C 4.775158 5.069161 4.336331 3.030615 2.832356 16 C 5.939064 6.029887 5.060396 3.738781 3.133755 17 C 6.960072 6.968331 5.960312 4.754881 4.077991 18 C 7.022047 7.088513 6.225810 5.152346 4.660090 19 C 6.066733 6.288812 5.649774 4.659920 4.458498 20 C 4.865622 5.232776 4.692623 3.619239 3.615692 21 H 4.263635 4.822237 4.570287 3.682350 3.982109 22 H 6.439874 6.698221 6.203196 5.371251 5.285678 23 H 7.985455 7.997138 7.119983 6.121596 5.588158 24 H 7.890369 7.808268 6.703609 5.519083 4.706898 25 H 6.232808 6.269752 5.229679 3.892767 3.177703 26 C 4.306836 5.179393 4.993588 3.861693 4.209987 27 C 5.830945 6.654873 6.335286 5.088385 5.194018 28 C 6.637997 7.650210 7.535581 6.385655 6.616261 29 C 8.112501 9.064889 8.836689 7.608443 7.687552 30 H 8.761219 9.803531 9.685566 8.509175 8.661946 31 H 8.470741 9.358397 9.037631 7.759943 7.744717 32 H 8.390469 9.258174 8.939689 7.685985 7.680520 33 O 6.457059 7.540515 7.578668 6.558858 6.918481 34 C 6.391215 7.628043 7.910122 7.053060 7.585468 35 C 6.970915 8.217441 8.465702 7.551218 8.036458 36 O 6.582018 7.705059 7.753962 6.708372 7.063887 37 H 6.824365 8.123755 8.507981 7.711339 8.291118 38 H 8.059086 9.298260 9.512105 8.553436 8.981159 39 H 5.438222 6.718754 7.127737 6.402992 7.054210 40 H 7.164742 8.413184 8.754974 7.949851 8.496706 41 H 6.321287 7.059839 6.633358 5.337754 5.313192 42 H 6.219386 6.915949 6.463480 5.175873 5.141060 43 H 4.080684 5.059676 5.051190 4.075180 4.567016 44 H 4.168336 5.165324 5.154689 4.156773 4.630190 11 12 13 14 15 11 H 0.000000 12 H 2.482361 0.000000 13 H 4.284582 2.478381 0.000000 14 H 4.939470 4.275846 2.448676 0.000000 15 C 5.010836 6.115094 5.678402 3.913840 0.000000 16 C 5.519889 7.045102 6.907784 5.219232 1.392338 17 C 6.292058 7.926501 7.915414 6.320221 2.420180 18 C 6.592532 7.997280 7.893612 6.394116 2.805633 19 C 6.169504 7.189116 6.841345 5.378578 2.423241 20 C 5.380877 6.206566 5.649469 4.033126 1.397871 21 H 5.377103 5.757046 4.908242 3.355209 2.154292 22 H 6.717565 7.519308 7.106158 5.802874 3.401065 23 H 7.401277 8.856843 8.839751 7.414341 3.889098 24 H 6.919702 8.744453 8.877061 7.303010 3.396875 25 H 5.632744 7.282655 7.227676 5.543213 2.137530 26 C 5.957427 6.232361 4.906327 2.526624 2.530800 27 C 7.226709 7.720182 6.422415 4.013018 3.049813 28 C 8.493666 8.672572 7.028604 4.597217 4.495289 29 C 9.741196 10.106155 8.540552 6.105051 5.426483 30 H 10.628012 10.817092 9.081499 6.683668 6.410484 31 H 9.901269 10.417416 8.960217 6.512853 5.252687 32 H 9.793129 10.304871 8.880713 6.482910 5.644004 33 O 8.566379 8.503691 6.726086 4.442925 5.279332 34 C 8.957643 8.508074 6.436359 4.330170 5.998176 35 C 9.515735 9.117924 7.023726 4.846266 6.021920 36 O 8.758969 8.680405 6.834309 4.477075 4.796348 37 H 9.574052 8.958167 6.750140 4.773731 6.335474 38 H 10.552666 10.205542 8.108698 5.931609 6.854224 39 H 8.192280 7.548817 5.402272 3.440756 5.753980 40 H 9.797057 9.245206 7.123594 5.190194 7.029977 41 H 7.466201 8.132482 6.964902 4.600533 2.757934 42 H 7.278405 7.983405 6.885915 4.575212 3.339031 43 H 6.051763 6.062259 4.558367 2.242398 3.464310 44 H 6.158721 6.173747 4.637438 2.266876 2.783962 16 17 18 19 20 16 C 0.000000 17 C 1.393554 0.000000 18 C 2.414064 1.388082 0.000000 19 C 2.775906 2.399895 1.392448 0.000000 20 C 2.398541 2.770394 2.410139 1.387908 0.000000 21 H 3.384769 3.854006 3.386267 2.137036 1.083763 22 H 3.859553 3.384490 2.150811 1.083679 2.142982 23 H 3.397555 2.150050 1.083466 2.152584 3.392782 24 H 2.146095 1.083898 2.146726 3.385183 3.854263 25 H 1.080931 2.152015 3.393766 3.856819 3.377168 26 C 3.591584 4.749228 5.081971 4.392934 3.109808 27 C 3.664301 4.679951 5.132417 4.709904 3.705836 28 C 5.156706 6.070880 6.391352 5.868415 4.920457 29 C 5.776483 6.520763 6.917163 6.625796 5.897571 30 H 6.834258 7.553439 7.867644 7.501013 6.779289 31 H 5.470144 6.003979 6.316335 6.125570 5.605176 32 H 5.817471 6.634863 7.233132 7.093696 6.338459 33 O 6.022373 7.107681 7.519217 6.938037 5.825689 34 C 6.946704 7.991150 8.207897 7.421688 6.288209 35 C 6.972140 7.807305 7.816351 6.979532 6.035128 36 O 5.670560 6.432384 6.445819 5.687913 4.813363 37 H 7.410820 8.189441 8.035991 7.053335 6.136493 38 H 7.688072 8.457211 8.482961 7.733210 6.887618 39 H 6.837413 7.937500 8.112628 7.222336 5.997659 40 H 7.933440 9.003406 9.267398 8.507117 7.370392 41 H 3.205492 3.965970 4.308604 3.980584 3.225573 42 H 3.628324 4.736777 5.458265 5.268651 4.302490 43 H 4.479581 5.724205 6.127956 5.428596 4.100095 44 H 4.030447 4.995383 5.026830 4.089718 2.836248 21 22 23 24 25 21 H 0.000000 22 H 2.453508 0.000000 23 H 4.279760 2.481730 0.000000 24 H 4.937890 4.284573 2.479112 0.000000 25 H 4.277454 4.940461 4.291257 2.473431 0.000000 26 C 2.987963 5.091484 6.126629 5.632214 3.813184 27 C 3.856490 5.454387 6.093187 5.405789 3.759884 28 C 4.862690 6.453083 7.281543 6.776502 5.256741 29 C 6.014438 7.223250 7.690826 7.047298 5.774990 30 H 6.787425 8.009543 8.609708 8.093712 6.859593 31 H 5.831029 6.683570 6.988822 6.480194 5.572375 32 H 6.566136 7.805022 8.026012 7.044606 5.613666 33 O 5.645210 7.542286 8.474065 7.816708 5.978274 34 C 5.868776 7.864042 9.148338 8.801791 7.048603 35 C 5.587294 7.271022 8.653456 8.641545 7.255948 36 O 4.516753 6.046825 7.273873 7.255079 6.014290 37 H 5.524294 7.199606 8.843822 9.094476 7.811062 38 H 6.514887 8.012179 9.262887 9.223324 7.930881 39 H 5.457224 7.639280 9.091121 8.813642 6.981227 40 H 6.951168 8.952068 10.206074 9.777846 7.958508 41 H 3.553981 4.710245 5.196146 4.685594 3.496984 42 H 4.618603 6.132663 6.418516 5.299347 3.406432 43 H 3.859260 6.103267 7.185260 6.566357 4.531314 44 H 2.388274 4.586648 6.020220 5.975838 4.493045 26 27 28 29 30 26 C 0.000000 27 C 1.528285 0.000000 28 C 2.553677 1.529020 0.000000 29 C 3.904719 2.531310 1.524687 0.000000 30 H 4.709104 3.477481 2.163030 1.090988 0.000000 31 H 4.198568 2.753757 2.159317 1.091009 1.774865 32 H 4.210741 2.806785 2.159034 1.091042 1.767279 33 O 2.934555 2.434903 1.435037 2.409497 2.673813 34 C 3.535898 3.436215 2.329806 3.360210 3.277080 35 C 3.859323 3.549003 2.287118 3.108803 2.877647 36 O 2.936591 2.409385 1.432645 2.432592 2.665060 37 H 4.274721 4.256278 3.208164 4.119570 3.891361 38 H 4.775150 4.194734 2.747751 3.021116 2.421574 39 H 3.262242 3.643127 2.932275 4.214745 4.287195 40 H 4.544654 4.375935 3.174757 3.888525 3.565965 41 H 2.173126 1.092029 2.135158 2.738503 3.722093 42 H 2.153705 1.090900 2.129636 2.712936 3.726452 43 H 1.093043 2.138513 2.729575 4.142837 4.818805 44 H 1.090957 2.151799 2.819879 4.232453 4.909331 31 32 33 34 35 31 H 0.000000 32 H 1.775797 0.000000 33 O 3.357669 2.656972 0.000000 34 C 4.223275 3.865290 1.426234 0.000000 35 C 3.683265 3.968424 2.311978 1.523876 0.000000 36 O 2.733185 3.371857 2.287435 2.292416 1.420626 37 H 4.562130 5.023620 3.250002 2.205947 1.089766 38 H 3.586567 3.889721 2.800431 2.178820 1.096734 39 H 5.003190 4.688191 2.076183 1.096821 2.178878 40 H 4.848346 4.261236 2.059579 1.091146 2.201408 41 H 2.509163 3.139385 3.358696 4.252283 4.014638 42 H 3.021590 2.541155 2.697523 3.962239 4.332482 43 H 4.682477 4.342217 2.531233 3.037677 3.770214 44 H 4.425886 4.772461 3.322476 3.533201 3.538150 36 37 38 39 40 36 O 0.000000 37 H 2.045668 0.000000 38 H 2.087116 1.781451 0.000000 39 H 2.772153 2.432813 3.065046 0.000000 40 H 3.234897 2.804124 2.426263 1.784392 0.000000 41 H 2.662038 4.634465 4.572017 4.502927 5.218045 42 H 3.335760 5.149171 4.867748 4.217152 4.751778 43 H 3.218314 4.208073 4.706919 2.601541 3.931159 44 H 2.633555 3.699447 4.533418 3.161535 4.606532 41 42 43 44 41 H 0.000000 42 H 1.758765 0.000000 43 H 3.055789 2.502692 0.000000 44 H 2.489473 3.051178 1.764241 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.770939 -0.057425 -0.633940 2 8 0 0.746321 0.032651 -2.077434 3 1 0 1.130783 -0.773491 -2.435507 4 6 0 1.791247 -1.135531 -0.236933 5 6 0 1.457435 -2.271234 0.499235 6 6 0 2.417847 -3.234358 0.802792 7 6 0 3.727127 -3.080167 0.369936 8 6 0 4.074514 -1.949780 -0.365361 9 6 0 3.118875 -0.987971 -0.658976 10 1 0 3.404171 -0.101934 -1.213447 11 1 0 5.095187 -1.813612 -0.702848 12 1 0 4.472944 -3.830205 0.604165 13 1 0 2.134996 -4.107919 1.378274 14 1 0 0.443856 -2.419125 0.845326 15 6 0 1.221335 1.303241 -0.080773 16 6 0 1.507125 2.375298 -0.921976 17 6 0 1.907402 3.602513 -0.396892 18 6 0 2.026551 3.774655 0.975311 19 6 0 1.743044 2.707640 1.823847 20 6 0 1.345583 1.485571 1.299574 21 1 0 1.143357 0.662001 1.974392 22 1 0 1.835342 2.827602 2.896904 23 1 0 2.335824 4.729549 1.383265 24 1 0 2.124739 4.425405 -1.068048 25 1 0 1.407941 2.245216 -1.990458 26 6 0 -0.663002 -0.384179 -0.163480 27 6 0 -1.703771 0.634591 -0.626690 28 6 0 -3.138779 0.229097 -0.288716 29 6 0 -4.155160 1.237604 -0.812695 30 1 0 -5.164869 0.952279 -0.513811 31 1 0 -3.937793 2.231009 -0.417474 32 1 0 -4.120488 1.274658 -1.902556 33 8 0 -3.437093 -1.062259 -0.838934 34 6 0 -3.814048 -1.942317 0.218206 35 6 0 -4.158421 -0.989400 1.356430 36 8 0 -3.256418 0.084894 1.131791 37 1 0 -3.969562 -1.395908 2.349745 38 1 0 -5.201116 -0.654527 1.297510 39 1 0 -2.973158 -2.595159 0.482246 40 1 0 -4.655854 -2.554007 -0.110117 41 1 0 -1.517205 1.613947 -0.181063 42 1 0 -1.641076 0.752477 -1.709388 43 1 0 -0.938160 -1.361334 -0.568695 44 1 0 -0.687394 -0.456300 0.924817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3553292 0.2064756 0.1537904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1818.1114518921 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.16D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.83D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000526 0.000918 0.000374 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.210792995 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301974 0.000056227 0.000399207 2 8 -0.000041592 -0.001905830 -0.000573870 3 1 -0.000039947 0.001186581 0.000024122 4 6 -0.000049699 0.000030603 0.000118847 5 6 0.000009266 0.000372465 -0.000227735 6 6 0.000076091 0.000236350 -0.000149366 7 6 0.000292015 -0.000155141 0.000060301 8 6 0.000389308 -0.000187807 0.000028938 9 6 -0.000491128 -0.000184239 0.000002730 10 1 -0.000064772 0.000043467 0.000144490 11 1 0.000038902 -0.000096849 0.000003239 12 1 0.000092072 -0.000012073 -0.000048897 13 1 0.000043519 0.000090801 -0.000034397 14 1 0.000127489 -0.000016136 -0.000088874 15 6 0.000335436 0.000616126 -0.000125120 16 6 -0.000516245 0.000140054 0.000598793 17 6 -0.000110329 -0.000042990 0.000424792 18 6 -0.000178735 -0.000047517 -0.000433882 19 6 -0.000277788 -0.000370912 -0.000278125 20 6 0.000441080 0.000276066 0.000181863 21 1 0.000044680 0.000137332 -0.000039156 22 1 0.000041563 0.000032598 -0.000092340 23 1 0.000060337 -0.000132882 -0.000039356 24 1 -0.000062577 -0.000026156 0.000075505 25 1 0.000169140 -0.000239879 0.000093738 26 6 -0.000626524 -0.000043814 0.000658324 27 6 0.000425467 0.001376137 -0.000204576 28 6 -0.000225119 -0.004732730 -0.001717070 29 6 -0.000174606 0.000173250 0.000445500 30 1 -0.000058486 -0.000078385 -0.000034828 31 1 -0.000120743 -0.000041015 0.000006250 32 1 0.000149876 -0.000047800 0.000030438 33 8 0.000465080 0.003044996 0.000842694 34 6 0.000133058 0.000370665 -0.000421082 35 6 0.001477523 0.001332648 -0.000522397 36 8 -0.001321380 0.000180558 0.001237111 37 1 0.000162064 -0.000091079 0.000080518 38 1 -0.000054016 -0.000276895 -0.000186954 39 1 -0.000520005 0.000392164 -0.000015503 40 1 -0.000004771 0.000028910 0.000171095 41 1 0.000096718 -0.000215919 -0.000246074 42 1 -0.000096474 -0.000453622 0.000331294 43 1 0.000317109 -0.000721244 -0.000229691 44 1 -0.000050886 0.000002915 -0.000250499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004732730 RMS 0.000659562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003225420 RMS 0.000432330 Search for a local minimum. Step number 8 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -2.23D-04 DEPred=-2.16D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 2.4000D+00 7.4550D-01 Trust test= 1.03D+00 RLast= 2.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00244 0.00338 0.00407 0.00437 Eigenvalues --- 0.00558 0.01062 0.01517 0.01676 0.01812 Eigenvalues --- 0.01840 0.02791 0.02811 0.02816 0.02822 Eigenvalues --- 0.02826 0.02832 0.02844 0.02845 0.02857 Eigenvalues --- 0.02863 0.02865 0.02866 0.02866 0.02870 Eigenvalues --- 0.02876 0.02880 0.03555 0.03794 0.04728 Eigenvalues --- 0.04798 0.05034 0.05134 0.05173 0.05554 Eigenvalues --- 0.05592 0.05594 0.05698 0.06133 0.06935 Eigenvalues --- 0.08153 0.08389 0.08792 0.08941 0.09751 Eigenvalues --- 0.10460 0.10999 0.11201 0.12098 0.12182 Eigenvalues --- 0.12805 0.14557 0.15863 0.15966 0.15987 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16101 0.17253 0.18097 0.19970 0.21716 Eigenvalues --- 0.21999 0.22000 0.22001 0.22004 0.22283 Eigenvalues --- 0.23459 0.23515 0.24412 0.25067 0.25234 Eigenvalues --- 0.28018 0.28565 0.28681 0.29260 0.29535 Eigenvalues --- 0.29802 0.31517 0.31824 0.31898 0.31997 Eigenvalues --- 0.32037 0.32102 0.32135 0.32200 0.32291 Eigenvalues --- 0.32500 0.32557 0.33154 0.33198 0.33217 Eigenvalues --- 0.33237 0.33301 0.33311 0.33348 0.33368 Eigenvalues --- 0.33484 0.33621 0.37087 0.38053 0.41033 Eigenvalues --- 0.42616 0.42999 0.43959 0.50277 0.50281 Eigenvalues --- 0.50431 0.50528 0.53686 0.55891 0.55931 Eigenvalues --- 0.56462 0.56600 0.56673 0.56948 0.57068 Eigenvalues --- 0.59746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-4.83906412D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.71336 -0.69595 -0.48897 0.47156 Iteration 1 RMS(Cart)= 0.03553075 RMS(Int)= 0.00062203 Iteration 2 RMS(Cart)= 0.00058251 RMS(Int)= 0.00049002 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00049002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73351 -0.00048 0.00019 -0.00204 -0.00185 2.73166 R2 2.90364 0.00049 0.00089 0.00149 0.00238 2.90602 R3 2.90321 -0.00040 0.00162 -0.00339 -0.00178 2.90143 R4 2.91795 0.00019 0.00069 0.00010 0.00080 2.91875 R5 1.81836 0.00025 0.00039 0.00022 0.00061 1.81897 R6 2.63425 0.00067 0.00060 0.00078 0.00138 2.63563 R7 2.64730 0.00020 -0.00050 0.00021 -0.00029 2.64701 R8 2.63354 0.00040 0.00019 0.00042 0.00061 2.63415 R9 2.04317 -0.00005 -0.00037 -0.00018 -0.00055 2.04262 R10 2.62213 0.00047 0.00059 0.00038 0.00097 2.62310 R11 2.04780 0.00010 -0.00013 0.00011 -0.00002 2.04778 R12 2.63148 0.00025 0.00002 0.00019 0.00021 2.63170 R13 2.04725 0.00010 -0.00013 0.00012 -0.00001 2.04724 R14 2.62157 0.00055 0.00061 0.00049 0.00110 2.62267 R15 2.04773 0.00010 -0.00009 0.00010 0.00001 2.04774 R16 2.04745 0.00006 -0.00016 0.00004 -0.00012 2.04733 R17 2.63114 0.00070 0.00102 0.00050 0.00152 2.63266 R18 2.64159 0.00007 0.00003 -0.00025 -0.00022 2.64137 R19 2.63344 0.00022 -0.00005 0.00018 0.00013 2.63357 R20 2.04266 0.00007 -0.00043 0.00031 -0.00011 2.04255 R21 2.62309 0.00063 0.00067 0.00064 0.00131 2.62441 R22 2.04827 0.00009 -0.00017 0.00012 -0.00006 2.04822 R23 2.63135 0.00024 -0.00017 0.00030 0.00014 2.63148 R24 2.04745 0.00009 -0.00011 0.00008 -0.00004 2.04742 R25 2.62277 0.00062 0.00094 0.00042 0.00136 2.62413 R26 2.04786 0.00009 -0.00006 0.00001 -0.00005 2.04781 R27 2.04801 0.00014 -0.00009 0.00026 0.00016 2.04818 R28 2.88804 -0.00031 0.00136 -0.00253 -0.00117 2.88687 R29 2.06555 -0.00049 -0.00192 0.00006 -0.00186 2.06369 R30 2.06161 0.00024 0.00049 0.00041 0.00090 2.06251 R31 2.88943 0.00028 -0.00187 -0.00190 -0.00377 2.88566 R32 2.06364 0.00021 -0.00053 0.00154 0.00101 2.06465 R33 2.06150 0.00041 0.00075 0.00014 0.00089 2.06240 R34 2.88124 0.00033 0.00255 -0.00075 0.00180 2.88304 R35 2.71183 0.00323 0.00862 0.00391 0.01332 2.72514 R36 2.70731 -0.00033 -0.00293 -0.00117 -0.00309 2.70422 R37 2.06167 -0.00004 -0.00067 -0.00014 -0.00081 2.06086 R38 2.06171 0.00009 0.00001 0.00014 0.00014 2.06185 R39 2.06177 0.00003 -0.00020 -0.00017 -0.00037 2.06140 R40 2.69519 0.00057 0.00254 -0.00062 0.00140 2.69659 R41 2.87971 -0.00025 -0.00054 -0.00008 -0.00165 2.87806 R42 2.07269 -0.00057 -0.00135 -0.00063 -0.00197 2.07072 R43 2.06197 0.00009 -0.00075 0.00028 -0.00047 2.06150 R44 2.68459 0.00135 0.00410 0.00089 0.00480 2.68939 R45 2.05936 -0.00001 -0.00075 -0.00012 -0.00087 2.05849 R46 2.07253 -0.00010 0.00025 -0.00087 -0.00062 2.07191 A1 1.88897 -0.00006 -0.00113 0.00187 0.00077 1.88974 A2 1.88509 -0.00028 0.00034 -0.00750 -0.00716 1.87794 A3 1.87697 0.00020 0.00192 0.00116 0.00307 1.88004 A4 1.91105 0.00013 0.00239 -0.00063 0.00177 1.91281 A5 1.97083 0.00018 -0.00355 0.00486 0.00131 1.97214 A6 1.92833 -0.00019 0.00009 -0.00026 -0.00019 1.92814 A7 1.88849 -0.00026 0.00103 -0.00338 -0.00234 1.88615 A8 2.15206 0.00081 0.00132 0.00291 0.00422 2.15628 A9 2.06867 -0.00072 -0.00163 -0.00241 -0.00404 2.06463 A10 2.06220 -0.00009 0.00026 -0.00039 -0.00013 2.06206 A11 2.10953 -0.00005 -0.00027 -0.00011 -0.00037 2.10916 A12 2.10015 0.00016 0.00053 0.00085 0.00138 2.10153 A13 2.07350 -0.00011 -0.00026 -0.00074 -0.00100 2.07250 A14 2.10078 0.00006 0.00005 0.00030 0.00035 2.10113 A15 2.08623 -0.00004 -0.00012 -0.00013 -0.00026 2.08597 A16 2.09617 -0.00002 0.00007 -0.00016 -0.00009 2.09608 A17 2.08325 -0.00002 -0.00001 -0.00013 -0.00014 2.08311 A18 2.10042 -0.00000 0.00005 -0.00002 0.00003 2.10045 A19 2.09951 0.00002 -0.00004 0.00015 0.00011 2.09962 A20 2.09752 -0.00003 -0.00007 -0.00017 -0.00023 2.09729 A21 2.09606 0.00002 0.00024 0.00004 0.00027 2.09633 A22 2.08957 0.00001 -0.00017 0.00013 -0.00004 2.08953 A23 2.11302 0.00013 0.00005 0.00049 0.00054 2.11356 A24 2.08273 -0.00013 -0.00003 -0.00074 -0.00078 2.08195 A25 2.08736 0.00000 0.00001 0.00026 0.00027 2.08763 A26 2.12301 -0.00021 -0.00127 -0.00063 -0.00185 2.12116 A27 2.09108 0.00008 0.00171 -0.00048 0.00128 2.09236 A28 2.06908 0.00013 -0.00062 0.00112 0.00052 2.06960 A29 2.10525 -0.00011 0.00022 -0.00067 -0.00046 2.10480 A30 2.07798 0.00017 0.00167 0.00050 0.00218 2.08015 A31 2.09993 -0.00007 -0.00189 0.00017 -0.00170 2.09823 A32 2.10174 0.00001 0.00021 -0.00009 0.00011 2.10186 A33 2.08617 -0.00004 -0.00042 -0.00006 -0.00047 2.08569 A34 2.09527 0.00003 0.00022 0.00015 0.00036 2.09564 A35 2.08278 0.00002 -0.00019 0.00024 0.00005 2.08283 A36 2.10136 -0.00000 0.00021 -0.00015 0.00006 2.10142 A37 2.09905 -0.00001 -0.00002 -0.00009 -0.00011 2.09893 A38 2.09768 0.00000 -0.00004 0.00007 0.00003 2.09771 A39 2.09583 0.00006 0.00016 0.00033 0.00050 2.09633 A40 2.08967 -0.00006 -0.00013 -0.00041 -0.00053 2.08914 A41 2.10983 -0.00005 0.00045 -0.00069 -0.00026 2.10958 A42 2.09342 -0.00003 -0.00066 0.00032 -0.00034 2.09308 A43 2.07984 0.00008 0.00026 0.00037 0.00063 2.08048 A44 1.98123 -0.00057 0.00188 -0.00458 -0.00272 1.97851 A45 1.88599 -0.00023 -0.00388 0.00085 -0.00302 1.88297 A46 1.91632 0.00020 -0.00222 0.00100 -0.00122 1.91510 A47 1.88824 0.00069 0.00777 0.00282 0.01059 1.89883 A48 1.90837 0.00001 -0.00353 0.00067 -0.00285 1.90551 A49 1.88083 -0.00008 0.00000 -0.00058 -0.00051 1.88031 A50 1.97725 0.00264 0.01724 0.00069 0.01787 1.99512 A51 1.93671 -0.00106 -0.01102 -0.00244 -0.01343 1.92328 A52 1.91103 -0.00064 0.00312 0.00163 0.00469 1.91573 A53 1.88386 -0.00088 -0.00757 -0.00203 -0.00960 1.87426 A54 1.87756 -0.00049 0.00223 0.00272 0.00487 1.88242 A55 1.87368 0.00035 -0.00501 -0.00051 -0.00543 1.86825 A56 1.95438 -0.00123 -0.00517 -0.00204 -0.00662 1.94777 A57 1.92729 0.00171 0.00924 0.00270 0.01132 1.93861 A58 1.89961 0.00042 0.00557 -0.00154 0.00359 1.90321 A59 1.90168 -0.00058 -0.00596 -0.00290 -0.00942 1.89226 A60 1.93114 0.00064 0.00136 0.00257 0.00324 1.93438 A61 1.84681 -0.00090 -0.00519 0.00146 -0.00170 1.84511 A62 1.92817 0.00011 -0.00006 0.00144 0.00137 1.92954 A63 1.92300 0.00014 0.00275 -0.00032 0.00243 1.92543 A64 1.92258 -0.00026 -0.00028 -0.00248 -0.00275 1.91983 A65 1.89999 -0.00010 -0.00159 0.00041 -0.00119 1.89880 A66 1.88805 0.00008 -0.00043 0.00078 0.00036 1.88840 A67 1.90139 0.00003 -0.00047 0.00020 -0.00027 1.90112 A68 1.90289 0.00024 -0.00265 0.00033 0.00198 1.90486 A69 1.80031 0.00003 -0.00102 0.00318 0.00342 1.80373 A70 1.92099 -0.00007 -0.00037 -0.00076 -0.00162 1.91937 A71 1.90370 0.00011 0.00402 -0.00273 0.00092 1.90462 A72 1.94512 -0.00008 -0.00183 0.00013 -0.00198 1.94314 A73 1.98336 0.00010 0.00111 -0.00006 0.00078 1.98414 A74 1.90735 -0.00008 -0.00166 0.00022 -0.00132 1.90603 A75 1.78368 0.00041 0.00018 0.00418 0.00547 1.78916 A76 1.99149 -0.00002 0.00337 0.00007 0.00262 1.99411 A77 1.94514 0.00000 -0.00269 0.00058 -0.00181 1.94332 A78 1.89250 0.00016 0.00563 -0.00295 0.00235 1.89485 A79 1.94363 -0.00061 -0.00585 -0.00221 -0.00852 1.93511 A80 1.90459 0.00005 -0.00058 0.00025 -0.00021 1.90438 A81 1.85984 0.00079 0.00335 0.00355 0.01120 1.87105 D1 0.32614 0.00077 0.02137 0.05811 0.07948 0.40562 D2 2.39363 0.00074 0.02381 0.05425 0.07806 2.47170 D3 -1.80816 0.00047 0.02513 0.05049 0.07563 -1.73253 D4 -2.10165 -0.00028 -0.00674 -0.01604 -0.02278 -2.12443 D5 1.01477 -0.00022 -0.00932 -0.01083 -0.02014 0.99463 D6 2.13062 0.00002 -0.00786 -0.00777 -0.01563 2.11500 D7 -1.03614 0.00007 -0.01044 -0.00256 -0.01299 -1.04913 D8 -0.02585 0.00004 -0.00724 -0.01039 -0.01763 -0.04348 D9 3.09057 0.00009 -0.00982 -0.00517 -0.01500 3.07558 D10 0.01777 0.00016 0.02144 0.01204 0.03350 0.05127 D11 -3.12914 0.00009 0.01045 0.01583 0.02629 -3.10284 D12 2.07111 0.00001 0.02168 0.00966 0.03132 2.10243 D13 -1.07580 -0.00007 0.01068 0.01344 0.02412 -1.05168 D14 -2.03077 0.00020 0.01890 0.01521 0.03411 -1.99666 D15 1.10550 0.00012 0.00790 0.01900 0.02690 1.13241 D16 -0.99532 -0.00004 -0.01653 0.01098 -0.00556 -1.00087 D17 1.09900 0.00031 -0.00829 0.01224 0.00397 1.10297 D18 -3.13717 0.00019 -0.01162 0.01259 0.00096 -3.13620 D19 -3.07807 -0.00021 -0.01432 0.00497 -0.00935 -3.08742 D20 -0.98375 0.00014 -0.00608 0.00624 0.00017 -0.98358 D21 1.06327 0.00003 -0.00941 0.00658 -0.00283 1.06044 D22 1.05822 -0.00037 -0.01495 0.00249 -0.01246 1.04576 D23 -3.13064 -0.00002 -0.00671 0.00376 -0.00294 -3.13358 D24 -1.08362 -0.00014 -0.01004 0.00410 -0.00595 -1.08957 D25 3.11317 0.00004 -0.00071 0.00302 0.00232 3.11549 D26 -0.02842 0.00000 -0.00106 0.00266 0.00161 -0.02681 D27 -0.00334 -0.00001 0.00189 -0.00215 -0.00026 -0.00360 D28 3.13826 -0.00004 0.00154 -0.00251 -0.00097 3.13729 D29 -3.10696 -0.00006 0.00019 -0.00339 -0.00319 -3.11015 D30 0.04734 -0.00011 -0.00189 -0.00492 -0.00681 0.04054 D31 0.01077 0.00000 -0.00224 0.00160 -0.00064 0.01014 D32 -3.11811 -0.00004 -0.00432 0.00007 -0.00425 -3.12236 D33 -0.00487 0.00001 -0.00026 0.00124 0.00099 -0.00389 D34 3.13934 -0.00000 -0.00025 0.00076 0.00050 3.13984 D35 3.13672 0.00004 0.00008 0.00159 0.00168 3.13840 D36 -0.00225 0.00003 0.00009 0.00111 0.00120 -0.00105 D37 0.00576 -0.00001 -0.00108 0.00027 -0.00081 0.00495 D38 -3.13914 -0.00002 -0.00037 -0.00065 -0.00103 -3.14016 D39 -3.13847 0.00001 -0.00109 0.00076 -0.00032 -3.13879 D40 -0.00018 -0.00001 -0.00038 -0.00017 -0.00054 -0.00072 D41 0.00161 -0.00000 0.00074 -0.00082 -0.00008 0.00153 D42 3.13342 -0.00001 0.00099 -0.00058 0.00041 3.13383 D43 -3.13669 0.00002 0.00003 0.00011 0.00014 -3.13655 D44 -0.00488 0.00001 0.00028 0.00034 0.00063 -0.00424 D45 -0.01003 0.00000 0.00094 -0.00013 0.00081 -0.00922 D46 3.11882 0.00004 0.00303 0.00140 0.00443 3.12325 D47 3.14131 0.00001 0.00069 -0.00037 0.00032 -3.14156 D48 -0.01303 0.00005 0.00277 0.00116 0.00394 -0.00909 D49 3.13574 -0.00010 -0.00532 -0.00012 -0.00545 3.13029 D50 0.00120 -0.00019 -0.01077 -0.00015 -0.01093 -0.00973 D51 -0.00061 -0.00002 0.00552 -0.00386 0.00166 0.00106 D52 -3.13514 -0.00011 0.00007 -0.00389 -0.00382 -3.13896 D53 -3.13487 0.00010 0.00643 -0.00085 0.00558 -3.12929 D54 0.02133 0.00005 0.00256 -0.00055 0.00200 0.02333 D55 0.00158 0.00002 -0.00424 0.00282 -0.00143 0.00015 D56 -3.12542 -0.00003 -0.00812 0.00311 -0.00500 -3.13042 D57 -0.00065 0.00001 -0.00186 0.00153 -0.00034 -0.00099 D58 -3.14080 -0.00002 -0.00433 0.00196 -0.00236 3.14002 D59 3.13379 0.00011 0.00367 0.00156 0.00522 3.13901 D60 -0.00636 0.00008 0.00120 0.00200 0.00320 -0.00316 D61 0.00094 0.00000 -0.00317 0.00191 -0.00126 -0.00031 D62 -3.13939 -0.00007 -0.00293 -0.00090 -0.00382 3.13997 D63 3.14109 0.00003 -0.00069 0.00147 0.00078 -3.14131 D64 0.00075 -0.00004 -0.00045 -0.00133 -0.00179 -0.00103 D65 0.00002 -0.00001 0.00444 -0.00295 0.00149 0.00151 D66 3.13794 -0.00002 0.00252 -0.00191 0.00061 3.13855 D67 3.14036 0.00006 0.00420 -0.00014 0.00406 -3.13877 D68 -0.00491 0.00005 0.00228 0.00089 0.00317 -0.00173 D69 -0.00130 -0.00000 -0.00072 0.00057 -0.00015 -0.00144 D70 3.12581 0.00004 0.00312 0.00028 0.00340 3.12920 D71 -3.13923 0.00001 0.00120 -0.00046 0.00073 -3.13850 D72 -0.01213 0.00005 0.00504 -0.00076 0.00428 -0.00785 D73 3.03286 0.00029 -0.00692 0.02334 0.01644 3.04929 D74 -1.12801 0.00025 -0.01282 0.01938 0.00658 -1.12143 D75 0.93717 -0.00037 -0.02356 0.01829 -0.00531 0.93186 D76 0.93982 0.00046 -0.00857 0.02320 0.01463 0.95445 D77 3.06213 0.00042 -0.01447 0.01924 0.00478 3.06691 D78 -1.15587 -0.00020 -0.02521 0.01814 -0.00711 -1.16298 D79 -1.10410 0.00016 -0.01110 0.02193 0.01086 -1.09325 D80 1.01822 0.00011 -0.01701 0.01797 0.00100 1.01922 D81 3.08340 -0.00050 -0.02775 0.01688 -0.01089 3.07251 D82 -3.10168 -0.00007 -0.00805 0.00027 -0.00783 -3.10951 D83 -0.97917 -0.00046 -0.01289 -0.00294 -0.01650 -0.99567 D84 1.04093 -0.00036 -0.01016 -0.00056 -0.01003 1.03089 D85 1.02982 0.00015 0.00014 0.00441 0.00450 1.03432 D86 -3.13086 -0.00023 -0.00470 0.00120 -0.00417 -3.13503 D87 -1.11076 -0.00013 -0.00197 0.00358 0.00229 -1.10847 D88 -0.98702 0.00045 0.00859 0.00464 0.01321 -0.97381 D89 1.13548 0.00006 0.00375 0.00143 0.00455 1.14003 D90 -3.12760 0.00016 0.00648 0.00381 0.01101 -3.11659 D91 -3.09018 0.00027 0.01070 -0.00134 0.00931 -3.08086 D92 -0.99012 0.00030 0.01044 -0.00011 0.01030 -0.97983 D93 1.10808 0.00026 0.01145 -0.00164 0.00976 1.11784 D94 1.05585 -0.00067 0.00650 -0.00138 0.00588 1.06173 D95 -3.12728 -0.00063 0.00624 -0.00014 0.00686 -3.12042 D96 -1.02907 -0.00068 0.00724 -0.00168 0.00632 -1.02275 D97 -0.96761 0.00040 0.01524 -0.00290 0.01162 -0.95599 D98 1.13244 0.00044 0.01498 -0.00167 0.01260 1.14505 D99 -3.05253 0.00040 0.01598 -0.00321 0.01206 -3.04047 D100 2.11906 0.00047 -0.00886 -0.00073 -0.00987 2.10919 D101 -2.01073 -0.00034 -0.01351 -0.00347 -0.01712 -2.02785 D102 0.06618 -0.00039 -0.01757 -0.00113 -0.01904 0.04713 D103 -2.52354 -0.00085 0.00902 0.00839 0.01724 -2.50630 D104 1.60512 -0.00001 0.01088 0.01030 0.02097 1.62609 D105 -0.45221 0.00087 0.02009 0.01157 0.03146 -0.42075 D106 0.31143 -0.00006 0.00922 -0.00868 0.00054 0.31196 D107 -1.76583 0.00006 0.01209 -0.01020 0.00173 -1.76410 D108 2.42493 0.00013 0.01190 -0.00833 0.00376 2.42870 D109 -0.57313 0.00063 0.00401 0.01520 0.01925 -0.55387 D110 -2.61192 0.00020 -0.00434 0.01612 0.01183 -2.60009 D111 1.50440 0.00015 -0.00402 0.01527 0.01154 1.51593 D112 1.48731 0.00052 0.00212 0.01618 0.01836 1.50567 D113 -0.55148 0.00009 -0.00624 0.01710 0.01093 -0.54055 D114 -2.71835 0.00004 -0.00591 0.01625 0.01064 -2.70771 D115 -2.63161 0.00043 -0.00071 0.01653 0.01563 -2.61598 D116 1.61279 0.00000 -0.00907 0.01746 0.00820 1.62099 D117 -0.55409 -0.00005 -0.00874 0.01660 0.00792 -0.54617 D118 0.63106 -0.00044 -0.01402 -0.01630 -0.02908 0.60198 D119 2.73991 -0.00019 -0.00753 -0.01539 -0.02214 2.71777 D120 -1.44752 -0.00040 -0.00817 -0.01833 -0.02609 -1.47361 Item Value Threshold Converged? Maximum Force 0.003225 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.152021 0.001800 NO RMS Displacement 0.035460 0.001200 NO Predicted change in Energy=-2.226852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083652 -0.130863 0.069995 2 8 0 -0.228910 -0.249078 1.503346 3 1 0 0.595506 0.034435 1.911356 4 6 0 1.415621 -0.180472 -0.268460 5 6 0 2.086996 0.837428 -0.945485 6 6 0 3.455278 0.747589 -1.196053 7 6 0 4.175945 -0.359514 -0.769748 8 6 0 3.517544 -1.383724 -0.093783 9 6 0 2.153722 -1.295782 0.147892 10 1 0 1.647383 -2.105514 0.659467 11 1 0 4.066763 -2.256880 0.238153 12 1 0 5.239596 -0.428067 -0.963667 13 1 0 3.954953 1.550334 -1.725391 14 1 0 1.552405 1.712725 -1.286707 15 6 0 -0.795880 -1.331426 -0.569338 16 6 0 -1.485031 -2.264964 0.201649 17 6 0 -2.135980 -3.340158 -0.400358 18 6 0 -2.108047 -3.496215 -1.780055 19 6 0 -1.422713 -2.566640 -2.558080 20 6 0 -0.773223 -1.496449 -1.957129 21 1 0 -0.234905 -0.788886 -2.577046 22 1 0 -1.390448 -2.677835 -3.635529 23 1 0 -2.612993 -4.333086 -2.247530 24 1 0 -2.665630 -4.056780 0.216648 25 1 0 -1.510944 -2.145432 1.275578 26 6 0 -0.756657 1.190079 -0.363324 27 6 0 -2.228523 1.279413 0.035905 28 6 0 -2.881781 2.625755 -0.268109 29 6 0 -4.334866 2.662323 0.195338 30 1 0 -4.802348 3.607041 -0.084464 31 1 0 -4.897504 1.844188 -0.256947 32 1 0 -4.382702 2.566930 1.280954 33 8 0 -2.171325 3.703704 0.374451 34 6 0 -1.717102 4.622249 -0.618632 35 6 0 -2.573400 4.281072 -1.831020 36 8 0 -2.788970 2.883265 -1.672696 37 1 0 -2.081432 4.449936 -2.788122 38 1 0 -3.523935 4.827259 -1.814663 39 1 0 -0.653263 4.456966 -0.822721 40 1 0 -1.858711 5.640899 -0.254826 41 1 0 -2.807236 0.511257 -0.482485 42 1 0 -2.332783 1.090885 1.105803 43 1 0 -0.214020 2.012944 0.106811 44 1 0 -0.670575 1.309956 -1.444735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445535 0.000000 3 H 1.969565 0.962555 0.000000 4 C 1.537801 2.418365 2.338883 0.000000 5 C 2.584666 3.541284 3.321277 1.394714 0.000000 6 C 3.859868 4.674756 4.282858 2.425268 1.393933 7 C 4.347599 4.958014 4.490330 2.811180 2.413972 8 C 3.816424 4.227784 3.817075 2.428251 2.775856 9 C 2.523677 2.934243 2.703206 1.400735 2.398022 10 H 2.691320 2.771094 2.693150 2.149546 3.380834 11 H 4.666279 4.907625 4.483231 3.405389 3.859432 12 H 5.430815 6.001895 5.481536 3.894534 3.397159 13 H 4.728654 5.582772 5.177815 3.400962 2.146102 14 H 2.813564 3.847876 3.736298 2.154004 1.080909 15 C 1.535373 2.406025 3.155214 2.511168 3.627174 16 C 2.556479 2.708515 3.541040 3.602762 4.868278 17 C 3.838340 4.100705 4.918629 4.755511 5.965142 18 C 4.341251 4.985558 5.779377 5.069054 6.088954 19 C 3.825294 4.826121 5.551095 4.358015 5.148417 20 C 2.539600 3.718481 4.379749 3.061770 3.827696 21 H 2.731794 4.115949 4.638232 2.902408 3.270797 22 H 4.682488 5.801386 6.486012 5.044601 5.629035 23 H 5.424682 6.035897 6.831254 6.114790 7.107703 24 H 4.701164 4.700191 5.499553 5.649576 6.920353 25 H 2.747559 2.300358 3.097283 3.848364 5.174528 26 C 1.544536 2.415398 2.887564 2.570253 2.923976 27 C 2.567200 2.913438 3.611430 3.937473 4.447717 28 C 3.942434 4.294234 4.853507 5.132502 5.324068 29 C 5.088263 5.200579 5.844577 6.431539 6.772889 30 H 6.021784 6.189275 6.773746 7.283011 7.474970 31 H 5.213530 5.410745 6.176560 6.629852 7.090197 32 H 5.217886 5.023280 5.620808 6.600716 7.057280 33 O 4.376640 4.546632 4.845716 5.326006 5.300101 34 C 5.072913 5.517910 5.726869 5.744798 5.376139 35 C 5.410903 6.094004 6.487008 6.185407 5.861924 36 O 4.409160 5.143222 5.693500 5.388595 5.337541 37 H 5.757055 6.627916 6.981959 6.326038 5.815611 38 H 6.322219 6.901853 7.336496 7.201898 6.939508 39 H 4.708457 5.266641 5.347278 5.108161 4.541491 40 H 6.047279 6.359186 6.492147 6.679057 6.254515 41 H 2.852274 3.342066 4.187659 4.284486 4.926892 42 H 2.761188 2.525831 3.215568 4.189926 4.879188 43 H 2.148083 2.658435 2.797537 2.758194 2.789954 44 H 2.171370 3.364051 3.807002 2.820854 2.841960 6 7 8 9 10 6 C 0.000000 7 C 1.388083 0.000000 8 C 2.400286 1.392633 0.000000 9 C 2.770488 2.409989 1.387858 0.000000 10 H 3.853782 3.388923 2.141464 1.083400 0.000000 11 H 3.384922 2.151228 1.083617 2.142798 2.460450 12 H 2.149410 1.083354 2.153007 3.392803 4.283968 13 H 1.083639 2.147000 3.385582 3.854089 4.937373 14 H 2.135563 3.382955 3.856531 3.386853 4.286673 15 C 4.773617 5.069894 4.339875 3.035761 2.842307 16 C 5.952789 6.051530 5.088185 3.765996 3.169707 17 C 6.971727 6.990071 5.990322 4.783471 4.118423 18 C 7.021504 7.095645 6.241267 5.169290 4.689198 19 C 6.052605 6.278098 5.646077 4.661357 4.471100 20 C 4.847181 5.215052 4.679257 3.610871 3.616196 21 H 4.229107 4.786051 4.538865 3.658930 3.968820 22 H 6.416045 6.676230 6.189271 5.365211 5.291782 23 H 7.983908 8.003924 7.135885 6.138798 5.618141 24 H 7.908426 7.838999 6.743385 5.554637 4.754536 25 H 6.256348 6.301870 5.266976 3.927258 3.218107 26 C 4.316205 5.186230 4.996589 3.861496 4.205526 27 C 5.840047 6.659758 6.334540 5.084117 5.183552 28 C 6.674346 7.679516 7.553652 6.395921 6.615031 29 C 8.141776 9.082775 8.838236 7.600699 7.663876 30 H 8.809113 9.839356 9.701980 8.513435 8.647876 31 H 8.476639 9.351297 9.014381 7.729366 7.699059 32 H 8.418995 9.274691 8.939320 7.676536 7.653751 33 O 6.547042 7.622780 7.646201 6.614546 6.957786 34 C 6.488445 7.718083 7.984278 7.112941 7.629948 35 C 7.016668 8.259237 8.497499 7.573841 8.050219 36 O 6.616565 7.735695 7.776393 6.723778 7.071643 37 H 6.848154 8.146129 8.522886 7.718160 8.292398 38 H 8.107761 9.342517 9.545688 8.577822 8.995954 39 H 5.547878 6.820743 7.213919 6.474207 7.110274 40 H 7.284838 8.525678 8.847337 8.023674 8.551933 41 H 6.307464 7.043123 6.613991 5.317318 5.291047 42 H 6.238433 6.927113 6.464442 5.171315 5.124247 43 H 4.094182 5.066430 5.049966 4.068852 4.553235 44 H 4.171422 5.170251 5.159586 4.159686 4.633146 11 12 13 14 15 11 H 0.000000 12 H 2.482834 0.000000 13 H 4.285194 2.478831 0.000000 14 H 4.940137 4.275829 2.447662 0.000000 15 C 5.015357 6.115433 5.675511 3.911000 0.000000 16 C 5.551920 7.067727 6.918339 5.221421 1.393141 17 C 6.328919 7.949636 7.922884 6.318340 2.420625 18 C 6.613426 8.004241 7.888639 6.385559 2.806052 19 C 6.168405 7.176490 6.823645 5.364763 2.423585 20 C 5.368704 6.187277 5.629586 4.019553 1.397751 21 H 5.346466 5.718683 4.873620 3.334293 2.154051 22 H 6.705503 7.493850 7.078090 5.783975 3.401155 23 H 7.423503 8.863444 8.833186 7.404428 3.889497 24 H 6.968875 8.778001 8.890634 7.303361 3.397248 25 H 5.674459 7.316648 7.248485 5.552908 2.139541 26 C 5.958916 6.239700 4.917751 2.541174 2.530212 27 C 7.223358 7.725764 6.435134 4.028956 3.038958 28 C 8.507566 8.704389 7.072562 4.640385 4.483415 29 C 9.735900 10.127394 8.581772 6.144767 5.390657 30 H 10.637235 10.857980 9.144015 6.739192 6.377723 31 H 9.870256 10.412655 8.978234 6.532918 5.196675 32 H 9.785194 10.324579 8.921214 6.522886 5.611243 33 O 8.629072 8.589752 6.824780 4.537578 5.304255 34 C 9.028266 8.603510 6.544753 4.427340 6.024727 35 C 9.545577 9.163580 7.077251 4.890292 6.020926 36 O 8.779152 8.713525 6.874590 4.512948 4.790974 37 H 9.588536 8.984487 6.780490 4.790757 6.324539 38 H 10.583845 10.253883 8.165781 5.978987 6.850001 39 H 8.275253 7.655664 5.522588 3.551213 5.795690 40 H 9.885807 9.365937 7.259062 5.303871 7.059876 41 H 7.445385 8.115748 6.953538 4.593122 2.729208 42 H 7.274238 7.995677 6.911034 4.604941 3.322012 43 H 6.047623 6.070122 4.577260 2.269864 3.461293 44 H 6.164155 6.179181 4.640265 2.264694 2.785484 16 17 18 19 20 16 C 0.000000 17 C 1.393624 0.000000 18 C 2.414805 1.388776 0.000000 19 C 2.776868 2.400592 1.392521 0.000000 20 C 2.399502 2.771265 2.410846 1.388628 0.000000 21 H 3.385671 3.855003 3.387254 2.138143 1.083849 22 H 3.860485 3.385384 2.151157 1.083653 2.143284 23 H 3.398221 2.150696 1.083447 2.152566 3.393464 24 H 2.145843 1.083869 2.147546 3.385922 3.855101 25 H 1.080871 2.151000 3.393824 3.857737 3.378729 26 C 3.575898 4.735710 5.078852 4.401536 3.123767 27 C 3.625308 4.641047 5.110660 4.708525 3.714228 28 C 5.107907 6.013803 6.353201 5.859506 4.928628 29 C 5.692078 6.420259 6.840211 6.588171 5.883349 30 H 6.750325 7.448012 7.783992 7.460231 6.766560 31 H 5.361008 5.875715 6.214566 6.068343 5.573165 32 H 5.736601 6.539744 7.162789 7.060683 6.326497 33 O 6.010479 7.086435 7.515633 6.962569 5.867925 34 C 6.939771 7.976405 8.210433 7.451728 6.334110 35 C 6.940236 7.766677 7.791363 6.981680 6.052792 36 O 5.631846 6.385627 6.416615 5.687884 4.829703 37 H 7.374572 8.148003 8.009883 7.051182 6.145035 38 H 7.649984 8.404366 8.443113 7.722535 6.897535 39 H 6.850220 7.948080 8.141619 7.275614 6.061717 40 H 7.927842 8.986514 9.266895 8.535735 7.417402 41 H 3.150185 3.910336 4.269940 3.962127 3.216002 42 H 3.577415 4.684164 5.424036 5.256401 4.302102 43 H 4.463738 5.710241 6.123596 5.434627 4.109549 44 H 4.019201 4.986151 5.027728 4.102834 2.854644 21 22 23 24 25 21 H 0.000000 22 H 2.454342 0.000000 23 H 4.280799 2.482140 0.000000 24 H 4.938854 4.285656 2.480179 0.000000 25 H 4.279159 4.941351 4.290994 2.471414 0.000000 26 C 3.014813 5.105857 6.123853 5.613384 3.792174 27 C 3.883284 5.462747 6.071411 5.357115 3.712313 28 C 4.898665 6.456908 7.239878 6.703580 5.198691 29 C 6.033792 7.201557 7.607115 6.923377 5.679433 30 H 6.811658 7.984409 8.515736 7.961808 6.765649 31 H 5.835733 6.645521 6.880416 6.326688 5.452934 32 H 6.584063 7.786716 7.949358 6.924927 5.518458 33 O 5.713530 7.577186 8.465214 7.777812 5.954874 34 C 5.942448 7.905669 9.146254 8.770573 7.030792 35 C 5.632903 7.285740 8.624313 8.586107 7.216628 36 O 4.563529 6.060892 7.241349 7.193682 5.967702 37 H 5.558730 7.211150 8.815684 9.040694 7.767754 38 H 6.552865 8.012100 9.215699 9.153636 7.887974 39 H 5.547219 7.704590 9.117874 8.809868 6.980697 40 H 7.026492 8.991649 10.199029 9.742607 7.942923 41 H 3.562927 4.703114 5.159533 4.623397 3.439354 42 H 4.636595 6.129558 6.383010 5.234485 3.343350 43 H 3.879920 6.114940 7.181232 6.547061 4.510002 44 H 2.424269 4.606547 6.021744 5.961736 4.477279 26 27 28 29 30 26 C 0.000000 27 C 1.527664 0.000000 28 C 2.566395 1.527026 0.000000 29 C 3.909371 2.524785 1.525640 0.000000 30 H 4.720920 3.472307 2.164538 1.090560 0.000000 31 H 4.193542 2.743755 2.161969 1.091086 1.773825 32 H 4.212786 2.801487 2.157735 1.090848 1.767003 33 O 2.977232 2.448484 1.442083 2.407792 2.672495 34 C 3.573154 3.444492 2.337805 3.369947 3.291614 35 C 3.874135 3.551663 2.297360 3.135161 2.910840 36 O 2.951548 2.409515 1.431010 2.434781 2.664587 37 H 4.273329 4.248410 3.212267 4.144220 3.927292 38 H 4.795132 4.205937 2.766009 3.063439 2.473229 39 H 3.300649 3.649045 2.937213 4.220354 4.299105 40 H 4.586512 4.386781 3.184013 3.899475 3.581982 41 H 2.163301 1.092566 2.126644 2.724001 3.704426 42 H 2.156930 1.091373 2.131868 2.703091 3.721092 43 H 1.092056 2.145068 2.762797 4.172637 4.861119 44 H 1.091435 2.149519 2.829347 4.236244 4.919195 31 32 33 34 35 31 H 0.000000 32 H 1.775532 0.000000 33 O 3.359838 2.646543 0.000000 34 C 4.238325 3.864995 1.426975 0.000000 35 C 3.717199 3.987009 2.314977 1.523001 0.000000 36 O 2.744074 3.371068 2.290288 2.298700 1.423166 37 H 4.596415 5.039735 3.250663 2.206608 1.089308 38 H 3.634815 3.928029 2.807872 2.176503 1.096406 39 H 5.016003 4.680427 2.074883 1.095776 2.175898 40 H 4.863052 4.263617 2.060690 1.090896 2.200976 41 H 2.489336 3.133305 3.366072 4.255254 4.010577 42 H 3.000391 2.532104 2.718045 3.977848 4.342824 43 H 4.700619 4.366167 2.600258 3.097418 3.803454 44 H 4.423027 4.773808 3.360315 3.570567 3.549294 36 37 38 39 40 36 O 0.000000 37 H 2.049206 0.000000 38 H 2.083132 1.780677 0.000000 39 H 2.785720 2.429510 3.059710 0.000000 40 H 3.237327 2.808129 2.422410 1.782501 0.000000 41 H 2.653932 4.621249 4.573426 4.508212 5.221566 42 H 3.337783 5.148695 4.889627 4.227351 4.772702 43 H 3.248765 4.219810 4.750575 2.651454 3.999731 44 H 2.648559 3.695224 4.544219 3.207938 4.645925 41 42 43 44 41 H 0.000000 42 H 1.756056 0.000000 43 H 3.054030 2.517406 0.000000 44 H 2.475715 3.052241 1.763499 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.780007 -0.062208 -0.633851 2 8 0 0.760947 0.037601 -2.075810 3 1 0 1.097886 -0.788665 -2.436738 4 6 0 1.820852 -1.122617 -0.237609 5 6 0 1.516660 -2.258855 0.511829 6 6 0 2.499320 -3.200450 0.813208 7 6 0 3.801572 -3.023876 0.366292 8 6 0 4.119133 -1.893007 -0.381852 9 6 0 3.140926 -0.952922 -0.674260 10 1 0 3.401625 -0.068024 -1.242368 11 1 0 5.133430 -1.739249 -0.730828 12 1 0 4.564494 -3.756744 0.599770 13 1 0 2.239493 -4.074663 1.398457 14 1 0 0.510607 -2.424346 0.870764 15 6 0 1.201995 1.305951 -0.079383 16 6 0 1.430883 2.393471 -0.919475 17 6 0 1.800262 3.630275 -0.394056 18 6 0 1.944655 3.797194 0.977070 19 6 0 1.716215 2.715577 1.823850 20 6 0 1.349591 1.483256 1.299198 21 1 0 1.187035 0.649263 1.972072 22 1 0 1.828014 2.831049 2.895517 23 1 0 2.233298 4.758511 1.385004 24 1 0 1.975371 4.464042 -1.064087 25 1 0 1.317149 2.267937 -1.986990 26 6 0 -0.649473 -0.416298 -0.168235 27 6 0 -1.701991 0.593585 -0.622214 28 6 0 -3.138079 0.200052 -0.283702 29 6 0 -4.139236 1.227255 -0.803430 30 1 0 -5.152541 0.961906 -0.499914 31 1 0 -3.903181 2.218031 -0.412137 32 1 0 -4.107773 1.260552 -1.893316 33 8 0 -3.470038 -1.085261 -0.847064 34 6 0 -3.843165 -1.974765 0.204515 35 6 0 -4.152891 -1.037602 1.364397 36 8 0 -3.257905 0.044628 1.133787 37 1 0 -3.943221 -1.457660 2.347342 38 1 0 -5.194414 -0.696362 1.334548 39 1 0 -3.008070 -2.642685 0.443733 40 1 0 -4.698270 -2.570548 -0.117809 41 1 0 -1.513403 1.567001 -0.163306 42 1 0 -1.638811 0.731835 -1.702950 43 1 0 -0.902533 -1.396446 -0.577939 44 1 0 -0.673633 -0.494586 0.920120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556978 0.2053323 0.1533095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.3563570688 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.13D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.72D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999978 -0.000688 -0.000641 -0.006517 Ang= -0.75 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.211106712 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128205 -0.000075957 0.000136841 2 8 0.000696906 -0.001624325 -0.000130477 3 1 -0.000288651 0.001229188 0.000105685 4 6 -0.000221065 -0.000054427 0.000208747 5 6 -0.000137895 -0.000169602 0.000063479 6 6 0.000058328 -0.000075309 -0.000003337 7 6 -0.000062595 0.000049944 -0.000017084 8 6 -0.000092769 -0.000014388 0.000000317 9 6 0.000151034 -0.000177035 0.000087240 10 1 -0.000071706 0.000040407 0.000061827 11 1 0.000040485 -0.000075940 0.000015556 12 1 0.000094887 0.000019734 -0.000032843 13 1 0.000040326 0.000086172 -0.000041846 14 1 -0.000191924 0.000215300 -0.000079597 15 6 -0.000082501 0.000241245 -0.000126572 16 6 -0.000208431 -0.000224043 0.000087703 17 6 0.000133149 0.000066602 0.000022178 18 6 0.000017611 0.000118552 -0.000121672 19 6 -0.000068918 -0.000124684 0.000042493 20 6 -0.000049257 0.000152391 0.000217039 21 1 0.000160358 0.000019544 -0.000018553 22 1 0.000014116 -0.000009308 -0.000093157 23 1 -0.000061039 -0.000071443 -0.000034840 24 1 -0.000098926 -0.000046929 0.000028961 25 1 0.000125044 -0.000066216 -0.000000309 26 6 -0.000525071 0.000455423 -0.000215873 27 6 0.000134108 -0.000420384 -0.000422666 28 6 0.000052484 0.000295135 -0.000415609 29 6 -0.000045862 -0.000000427 0.000091010 30 1 0.000097465 0.000275639 -0.000183765 31 1 -0.000004398 -0.000074185 -0.000048767 32 1 0.000033685 -0.000077027 0.000135599 33 8 -0.000025571 0.000437394 -0.000402055 34 6 0.000787133 -0.001561535 -0.000086956 35 6 -0.001498757 0.000194389 0.001030345 36 8 0.000508055 0.000177566 0.000129800 37 1 0.000438218 -0.000366239 -0.000058664 38 1 -0.000110960 0.000188966 -0.000370271 39 1 0.000246581 0.000369593 -0.000037685 40 1 -0.000312680 0.000060910 0.000214265 41 1 -0.000160977 -0.000082163 0.000096972 42 1 0.000250118 0.000171713 0.000085798 43 1 0.000280804 0.000412985 0.000166379 44 1 0.000087261 0.000112774 -0.000085635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624325 RMS 0.000340060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913914 RMS 0.000192835 Search for a local minimum. Step number 9 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.14D-04 DEPred=-2.23D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 2.4000D+00 5.7293D-01 Trust test= 1.41D+00 RLast= 1.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00243 0.00297 0.00385 0.00444 Eigenvalues --- 0.00545 0.01052 0.01089 0.01688 0.01807 Eigenvalues --- 0.01840 0.02796 0.02806 0.02820 0.02822 Eigenvalues --- 0.02825 0.02829 0.02844 0.02845 0.02857 Eigenvalues --- 0.02864 0.02865 0.02866 0.02866 0.02870 Eigenvalues --- 0.02877 0.02883 0.03565 0.03993 0.04761 Eigenvalues --- 0.04935 0.05101 0.05116 0.05294 0.05539 Eigenvalues --- 0.05602 0.05619 0.05701 0.06133 0.07073 Eigenvalues --- 0.08183 0.08364 0.08821 0.09056 0.09697 Eigenvalues --- 0.10640 0.11031 0.11212 0.12128 0.12277 Eigenvalues --- 0.12958 0.14716 0.15932 0.15983 0.15983 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16015 0.16045 Eigenvalues --- 0.16120 0.17233 0.18088 0.20009 0.21975 Eigenvalues --- 0.21998 0.22000 0.22001 0.22012 0.22297 Eigenvalues --- 0.23457 0.23516 0.24981 0.25113 0.26998 Eigenvalues --- 0.28084 0.28627 0.28832 0.29263 0.29766 Eigenvalues --- 0.29808 0.31700 0.31873 0.31907 0.31998 Eigenvalues --- 0.32049 0.32100 0.32166 0.32231 0.32300 Eigenvalues --- 0.32541 0.33143 0.33179 0.33207 0.33224 Eigenvalues --- 0.33276 0.33308 0.33325 0.33352 0.33451 Eigenvalues --- 0.33493 0.34424 0.37163 0.38102 0.41102 Eigenvalues --- 0.42610 0.42889 0.47742 0.50278 0.50320 Eigenvalues --- 0.50467 0.50559 0.53423 0.55858 0.56045 Eigenvalues --- 0.56465 0.56599 0.56674 0.56963 0.57061 Eigenvalues --- 0.59754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-4.07421698D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.17267 -0.15226 -0.75437 -0.17681 -0.08922 Iteration 1 RMS(Cart)= 0.04953499 RMS(Int)= 0.00224980 Iteration 2 RMS(Cart)= 0.00261831 RMS(Int)= 0.00033533 Iteration 3 RMS(Cart)= 0.00001842 RMS(Int)= 0.00033496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73166 -0.00003 -0.00220 0.00071 -0.00149 2.73018 R2 2.90602 -0.00043 0.00369 -0.00274 0.00095 2.90697 R3 2.90143 0.00001 -0.00148 0.00048 -0.00100 2.90043 R4 2.91875 0.00049 -0.00103 0.00200 0.00097 2.91972 R5 1.81897 0.00016 0.00094 0.00014 0.00108 1.82005 R6 2.63563 -0.00011 0.00131 -0.00055 0.00077 2.63640 R7 2.64701 0.00014 -0.00148 0.00083 -0.00066 2.64635 R8 2.63415 0.00008 0.00044 0.00018 0.00062 2.63477 R9 2.04262 0.00029 -0.00130 0.00134 0.00004 2.04266 R10 2.62310 0.00005 0.00071 -0.00010 0.00061 2.62371 R11 2.04778 0.00010 -0.00059 0.00050 -0.00008 2.04770 R12 2.63170 0.00016 0.00010 0.00051 0.00061 2.63231 R13 2.04724 0.00010 -0.00053 0.00047 -0.00006 2.04718 R14 2.62267 0.00001 0.00067 -0.00021 0.00047 2.62314 R15 2.04774 0.00009 -0.00046 0.00041 -0.00005 2.04769 R16 2.04733 0.00003 -0.00086 0.00026 -0.00059 2.04674 R17 2.63266 0.00025 0.00086 0.00020 0.00106 2.63372 R18 2.64137 -0.00013 0.00007 0.00000 0.00007 2.64144 R19 2.63357 0.00003 0.00017 0.00028 0.00045 2.63402 R20 2.04255 -0.00001 -0.00079 0.00012 -0.00067 2.04188 R21 2.62441 0.00012 0.00064 -0.00003 0.00061 2.62501 R22 2.04822 0.00010 -0.00062 0.00049 -0.00013 2.04808 R23 2.63148 -0.00006 0.00017 0.00005 0.00021 2.63170 R24 2.04742 0.00010 -0.00057 0.00048 -0.00009 2.04732 R25 2.62413 0.00011 0.00079 -0.00012 0.00067 2.62480 R26 2.04781 0.00009 -0.00056 0.00046 -0.00009 2.04771 R27 2.04818 0.00010 -0.00047 0.00043 -0.00004 2.04814 R28 2.88687 -0.00046 0.00132 -0.00196 -0.00064 2.88623 R29 2.06369 0.00052 -0.00306 0.00267 -0.00039 2.06330 R30 2.06251 0.00010 0.00015 0.00012 0.00027 2.06278 R31 2.88566 -0.00014 -0.00891 0.00260 -0.00631 2.87935 R32 2.06465 0.00010 0.00089 -0.00016 0.00073 2.06538 R33 2.06240 0.00003 -0.00034 0.00011 -0.00024 2.06216 R34 2.88304 -0.00008 0.00234 -0.00101 0.00133 2.88437 R35 2.72514 -0.00022 0.01930 -0.00701 0.01168 2.73683 R36 2.70422 -0.00045 -0.00829 0.00072 -0.00810 2.69612 R37 2.06086 0.00024 -0.00139 0.00138 -0.00001 2.06085 R38 2.06185 0.00008 0.00010 0.00028 0.00038 2.06223 R39 2.06140 0.00014 -0.00116 0.00080 -0.00036 2.06104 R40 2.69659 -0.00074 0.00574 -0.00271 0.00321 2.69980 R41 2.87806 0.00003 -0.00080 0.00098 0.00089 2.87895 R42 2.07072 0.00019 -0.00259 0.00140 -0.00119 2.06952 R43 2.06150 0.00017 -0.00105 0.00106 0.00001 2.06150 R44 2.68939 -0.00046 0.00464 -0.00310 0.00174 2.69113 R45 2.05849 0.00019 -0.00277 0.00130 -0.00147 2.05702 R46 2.07191 0.00018 -0.00036 0.00089 0.00053 2.07244 A1 1.88974 -0.00016 0.00015 -0.00180 -0.00169 1.88805 A2 1.87794 0.00005 -0.01385 0.00565 -0.00820 1.86973 A3 1.88004 0.00035 0.00962 0.00221 0.01183 1.89187 A4 1.91281 0.00015 0.00202 -0.00139 0.00061 1.91342 A5 1.97214 -0.00032 0.00024 -0.00327 -0.00305 1.96910 A6 1.92814 -0.00006 0.00114 -0.00089 0.00029 1.92843 A7 1.88615 -0.00003 -0.00373 0.00050 -0.00323 1.88292 A8 2.15628 -0.00037 0.00361 -0.00308 0.00052 2.15680 A9 2.06463 0.00022 -0.00394 0.00245 -0.00149 2.06313 A10 2.06206 0.00016 0.00037 0.00067 0.00104 2.06310 A11 2.10916 -0.00005 -0.00045 -0.00018 -0.00063 2.10853 A12 2.10153 -0.00003 0.00145 -0.00077 0.00068 2.10221 A13 2.07250 0.00008 -0.00100 0.00095 -0.00005 2.07245 A14 2.10113 -0.00002 0.00004 -0.00020 -0.00016 2.10098 A15 2.08597 -0.00000 -0.00008 0.00002 -0.00005 2.08592 A16 2.09608 0.00002 0.00003 0.00017 0.00021 2.09629 A17 2.08311 0.00004 -0.00019 0.00036 0.00017 2.08327 A18 2.10045 -0.00005 0.00028 -0.00042 -0.00014 2.10031 A19 2.09962 0.00001 -0.00008 0.00006 -0.00002 2.09960 A20 2.09729 -0.00003 0.00012 -0.00004 0.00008 2.09738 A21 2.09633 0.00001 0.00009 -0.00006 0.00003 2.09635 A22 2.08953 0.00001 -0.00019 0.00010 -0.00010 2.08943 A23 2.11356 -0.00010 0.00015 -0.00062 -0.00048 2.11309 A24 2.08195 -0.00003 -0.00102 -0.00017 -0.00120 2.08075 A25 2.08763 0.00013 0.00095 0.00077 0.00171 2.08934 A26 2.12116 0.00047 -0.00210 0.00319 0.00107 2.12223 A27 2.09236 -0.00045 0.00208 -0.00307 -0.00101 2.09134 A28 2.06960 -0.00002 -0.00001 -0.00009 -0.00011 2.06949 A29 2.10480 -0.00007 -0.00012 -0.00028 -0.00040 2.10440 A30 2.08015 0.00002 0.00369 -0.00115 0.00253 2.08268 A31 2.09823 0.00005 -0.00355 0.00142 -0.00214 2.09610 A32 2.10186 0.00004 0.00024 0.00023 0.00047 2.10233 A33 2.08569 0.00001 -0.00095 0.00028 -0.00067 2.08502 A34 2.09564 -0.00005 0.00071 -0.00051 0.00020 2.09584 A35 2.08283 -0.00001 -0.00024 -0.00001 -0.00026 2.08257 A36 2.10142 -0.00001 0.00044 -0.00012 0.00032 2.10174 A37 2.09893 0.00001 -0.00020 0.00013 -0.00006 2.09887 A38 2.09771 -0.00002 0.00016 -0.00020 -0.00004 2.09766 A39 2.09633 0.00002 0.00026 -0.00001 0.00025 2.09658 A40 2.08914 0.00000 -0.00043 0.00022 -0.00021 2.08893 A41 2.10958 0.00008 -0.00003 0.00035 0.00033 2.10990 A42 2.09308 -0.00008 -0.00029 -0.00032 -0.00062 2.09246 A43 2.08048 0.00000 0.00037 -0.00006 0.00031 2.08079 A44 1.97851 0.00025 -0.00194 0.00214 0.00018 1.97869 A45 1.88297 -0.00004 0.00089 0.00115 0.00202 1.88499 A46 1.91510 -0.00010 -0.00060 0.00014 -0.00049 1.91461 A47 1.89883 -0.00011 0.01067 -0.00520 0.00547 1.90429 A48 1.90551 -0.00000 -0.00610 0.00238 -0.00373 1.90178 A49 1.88031 -0.00001 -0.00271 -0.00084 -0.00353 1.87678 A50 1.99512 -0.00091 0.01789 -0.01333 0.00439 1.99951 A51 1.92328 0.00045 -0.01767 0.01094 -0.00663 1.91665 A52 1.91573 0.00004 0.00965 -0.00572 0.00358 1.91931 A53 1.87426 0.00025 -0.01158 0.00716 -0.00430 1.86996 A54 1.88242 0.00031 0.00856 -0.00241 0.00582 1.88825 A55 1.86825 -0.00010 -0.00787 0.00443 -0.00338 1.86487 A56 1.94777 0.00040 -0.00590 0.00523 -0.00110 1.94667 A57 1.93861 -0.00033 0.00696 -0.00522 0.00217 1.94079 A58 1.90321 -0.00008 0.00192 -0.00224 0.00006 1.90327 A59 1.89226 0.00000 -0.00584 0.00335 -0.00213 1.89013 A60 1.93438 -0.00014 0.00760 -0.00166 0.00633 1.94071 A61 1.84511 0.00013 -0.00444 0.00022 -0.00546 1.83965 A62 1.92954 -0.00034 0.00709 -0.00349 0.00360 1.93314 A63 1.92543 -0.00000 0.00372 -0.00140 0.00231 1.92775 A64 1.91983 0.00001 -0.00439 0.00129 -0.00309 1.91673 A65 1.89880 0.00015 -0.00340 0.00158 -0.00185 1.89696 A66 1.88840 0.00017 -0.00303 0.00156 -0.00146 1.88694 A67 1.90112 0.00002 -0.00020 0.00058 0.00039 1.90151 A68 1.90486 -0.00009 0.00073 -0.00020 -0.00272 1.90215 A69 1.80373 -0.00005 0.00524 -0.00192 0.00239 1.80612 A70 1.91937 0.00021 -0.01041 0.00680 -0.00341 1.91597 A71 1.90462 -0.00018 0.01015 -0.00638 0.00415 1.90877 A72 1.94314 0.00023 -0.00403 0.00455 0.00076 1.94390 A73 1.98414 -0.00017 0.00018 -0.00303 -0.00275 1.98139 A74 1.90603 -0.00004 -0.00095 0.00004 -0.00099 1.90504 A75 1.78916 -0.00009 0.00206 -0.00320 -0.00182 1.78734 A76 1.99411 -0.00033 0.00991 -0.00685 0.00340 1.99751 A77 1.94332 0.00043 -0.00829 0.00798 -0.00041 1.94291 A78 1.89485 -0.00018 0.00747 -0.00792 -0.00020 1.89465 A79 1.93511 0.00014 -0.00944 0.00862 -0.00073 1.93437 A80 1.90438 0.00002 -0.00157 0.00122 -0.00038 1.90400 A81 1.87105 -0.00018 -0.00098 -0.00447 -0.00826 1.86278 D1 0.40562 0.00060 0.18327 0.02276 0.20602 0.61164 D2 2.47170 0.00072 0.17810 0.02324 0.20139 2.67309 D3 -1.73253 0.00086 0.17722 0.02645 0.20363 -1.52890 D4 -2.12443 -0.00010 -0.05112 -0.00950 -0.06061 -2.18504 D5 0.99463 -0.00007 -0.04924 -0.00753 -0.05677 0.93785 D6 2.11500 -0.00016 -0.03572 -0.01447 -0.05019 2.06481 D7 -1.04913 -0.00012 -0.03385 -0.01251 -0.04635 -1.09548 D8 -0.04348 0.00003 -0.03889 -0.00996 -0.04885 -0.09233 D9 3.07558 0.00007 -0.03701 -0.00799 -0.04501 3.03057 D10 0.05127 0.00015 0.03369 -0.01105 0.02262 0.07389 D11 -3.10284 0.00014 0.02701 -0.00879 0.01821 -3.08464 D12 2.10243 0.00008 0.02706 -0.01075 0.01632 2.11875 D13 -1.05168 0.00006 0.02038 -0.00848 0.01191 -1.03978 D14 -1.99666 -0.00026 0.02959 -0.01652 0.01307 -1.98360 D15 1.13241 -0.00027 0.02291 -0.01426 0.00865 1.14106 D16 -1.00087 -0.00006 -0.03075 0.01171 -0.01904 -1.01991 D17 1.10297 -0.00007 -0.01794 0.00731 -0.01064 1.09233 D18 -3.13620 -0.00016 -0.02102 0.00704 -0.01398 3.13300 D19 -3.08742 0.00010 -0.03746 0.01446 -0.02300 -3.11042 D20 -0.98358 0.00009 -0.02465 0.01006 -0.01460 -0.99818 D21 1.06044 -0.00000 -0.02773 0.00979 -0.01794 1.04249 D22 1.04576 0.00017 -0.04113 0.01931 -0.02181 1.02395 D23 -3.13358 0.00016 -0.02832 0.01491 -0.01341 3.13619 D24 -1.08957 0.00007 -0.03140 0.01464 -0.01675 -1.10632 D25 3.11549 0.00005 0.00363 0.00186 0.00550 3.12099 D26 -0.02681 0.00003 0.00421 0.00092 0.00513 -0.02167 D27 -0.00360 0.00001 0.00182 -0.00013 0.00169 -0.00190 D28 3.13729 -0.00001 0.00239 -0.00107 0.00132 3.13861 D29 -3.11015 -0.00005 -0.00538 -0.00138 -0.00675 -3.11690 D30 0.04054 -0.00005 -0.01260 0.00028 -0.01231 0.02823 D31 0.01014 -0.00002 -0.00355 0.00043 -0.00312 0.00701 D32 -3.12236 -0.00002 -0.01077 0.00209 -0.00868 -3.13104 D33 -0.00389 -0.00000 0.00102 -0.00028 0.00074 -0.00314 D34 3.13984 -0.00000 0.00074 -0.00037 0.00037 3.14021 D35 3.13840 0.00002 0.00045 0.00065 0.00110 3.13950 D36 -0.00105 0.00002 0.00018 0.00055 0.00073 -0.00032 D37 0.00495 -0.00001 -0.00217 0.00037 -0.00179 0.00316 D38 -3.14016 -0.00000 -0.00091 0.00014 -0.00077 -3.14093 D39 -3.13879 -0.00000 -0.00189 0.00047 -0.00142 -3.14021 D40 -0.00072 -0.00000 -0.00064 0.00024 -0.00040 -0.00112 D41 0.00153 0.00000 0.00045 -0.00007 0.00038 0.00190 D42 3.13383 0.00000 0.00264 -0.00057 0.00208 3.13591 D43 -3.13655 -0.00000 -0.00081 0.00016 -0.00065 -3.13719 D44 -0.00424 0.00000 0.00139 -0.00034 0.00105 -0.00319 D45 -0.00922 0.00001 0.00246 -0.00034 0.00212 -0.00709 D46 3.12325 0.00002 0.00968 -0.00200 0.00769 3.13094 D47 -3.14156 0.00001 0.00027 0.00016 0.00043 -3.14113 D48 -0.00909 0.00001 0.00749 -0.00150 0.00600 -0.00309 D49 3.13029 -0.00008 -0.00063 -0.00171 -0.00233 3.12796 D50 -0.00973 -0.00009 -0.00598 -0.00011 -0.00610 -0.01583 D51 0.00106 -0.00006 0.00596 -0.00393 0.00204 0.00310 D52 -3.13896 -0.00007 0.00061 -0.00233 -0.00173 -3.14069 D53 -3.12929 0.00006 0.00126 0.00103 0.00229 -3.12700 D54 0.02333 0.00009 -0.00422 0.00405 -0.00017 0.02316 D55 0.00015 0.00005 -0.00523 0.00325 -0.00199 -0.00184 D56 -3.13042 0.00008 -0.01071 0.00627 -0.00444 -3.13486 D57 -0.00099 0.00001 -0.00119 0.00099 -0.00019 -0.00118 D58 3.14002 0.00004 -0.00516 0.00311 -0.00205 3.13797 D59 3.13901 0.00003 0.00425 -0.00063 0.00362 -3.14056 D60 -0.00316 0.00006 0.00028 0.00149 0.00176 -0.00141 D61 -0.00031 0.00004 -0.00443 0.00268 -0.00175 -0.00206 D62 3.13997 0.00001 -0.00522 0.00211 -0.00312 3.13685 D63 -3.14131 0.00001 -0.00043 0.00056 0.00013 -3.14119 D64 -0.00103 -0.00002 -0.00123 -0.00002 -0.00125 -0.00228 D65 0.00151 -0.00005 0.00516 -0.00336 0.00180 0.00331 D66 3.13855 -0.00004 0.00341 -0.00244 0.00097 3.13952 D67 -3.13877 -0.00002 0.00596 -0.00279 0.00317 -3.13560 D68 -0.00173 -0.00001 0.00421 -0.00186 0.00235 0.00061 D69 -0.00144 0.00000 -0.00031 0.00039 0.00008 -0.00137 D70 3.12920 -0.00002 0.00512 -0.00262 0.00251 3.13171 D71 -3.13850 -0.00000 0.00143 -0.00054 0.00090 -3.13760 D72 -0.00785 -0.00003 0.00687 -0.00354 0.00333 -0.00452 D73 3.04929 -0.00004 -0.02214 0.01152 -0.01054 3.03875 D74 -1.12143 -0.00002 -0.03770 0.01969 -0.01803 -1.13946 D75 0.93186 0.00015 -0.05209 0.02819 -0.02396 0.90790 D76 0.95445 -0.00008 -0.02941 0.01230 -0.01704 0.93741 D77 3.06691 -0.00006 -0.04497 0.02048 -0.02452 3.04239 D78 -1.16298 0.00012 -0.05936 0.02898 -0.03045 -1.19344 D79 -1.09325 0.00000 -0.02880 0.01492 -0.01379 -1.10704 D80 1.01922 0.00002 -0.04436 0.02309 -0.02127 0.99794 D81 3.07251 0.00020 -0.05874 0.03159 -0.02720 3.04530 D82 -3.10951 0.00016 0.02547 0.00655 0.03197 -3.07754 D83 -0.99567 0.00022 0.01883 0.01080 0.03000 -0.96567 D84 1.03089 0.00013 0.01843 0.00673 0.02464 1.05554 D85 1.03432 0.00001 0.04464 -0.00393 0.04073 1.07505 D86 -3.13503 0.00006 0.03801 0.00032 0.03875 -3.09627 D87 -1.10847 -0.00002 0.03761 -0.00376 0.03340 -1.07507 D88 -0.97381 -0.00016 0.05532 -0.01148 0.04394 -0.92987 D89 1.14003 -0.00011 0.04869 -0.00723 0.04196 1.18199 D90 -3.11659 -0.00019 0.04829 -0.01130 0.03661 -3.07998 D91 -3.08086 -0.00007 0.03022 -0.00729 0.02294 -3.05792 D92 -0.97983 -0.00010 0.03295 -0.00850 0.02450 -0.95533 D93 1.11784 -0.00007 0.03228 -0.00785 0.02446 1.14230 D94 1.06173 0.00008 0.02935 -0.00642 0.02238 1.08411 D95 -3.12042 0.00004 0.03209 -0.00762 0.02393 -3.09648 D96 -1.02275 0.00007 0.03141 -0.00697 0.02390 -0.99885 D97 -0.95599 0.00001 0.03392 -0.00771 0.02672 -0.92928 D98 1.14505 -0.00003 0.03666 -0.00891 0.02827 1.17331 D99 -3.04047 -0.00000 0.03599 -0.00826 0.02824 -3.01224 D100 2.10919 -0.00023 0.07099 0.00109 0.07217 2.18137 D101 -2.02785 0.00006 0.06423 0.00653 0.07076 -1.95709 D102 0.04713 -0.00004 0.06771 0.00639 0.07417 0.12130 D103 -2.50630 0.00011 -0.05914 -0.00616 -0.06515 -2.57145 D104 1.62609 -0.00024 -0.05805 -0.01011 -0.06802 1.55807 D105 -0.42075 -0.00025 -0.05246 -0.01335 -0.06558 -0.48633 D106 0.31196 0.00024 -0.05497 0.00212 -0.05276 0.25920 D107 -1.76410 -0.00010 -0.04821 -0.00533 -0.05334 -1.81744 D108 2.42870 -0.00007 -0.04706 -0.00558 -0.05261 2.37608 D109 -0.55387 -0.00042 0.02171 -0.01020 0.01176 -0.54211 D110 -2.60009 0.00001 0.00683 0.00457 0.01150 -2.58859 D111 1.51593 -0.00010 0.00789 0.00179 0.00969 1.52562 D112 1.50567 -0.00009 0.01053 -0.00114 0.00948 1.51515 D113 -0.54055 0.00034 -0.00434 0.01363 0.00922 -0.53133 D114 -2.70771 0.00023 -0.00328 0.01085 0.00741 -2.70029 D115 -2.61598 -0.00008 0.00620 0.00020 0.00667 -2.60931 D116 1.62099 0.00034 -0.00867 0.01497 0.00641 1.62739 D117 -0.54617 0.00023 -0.00761 0.01219 0.00460 -0.54157 D118 0.60198 0.00033 0.02110 0.01359 0.03418 0.63616 D119 2.71777 -0.00018 0.03696 0.00035 0.03705 2.75482 D120 -1.47361 -0.00019 0.03406 0.00207 0.03600 -1.43761 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.238386 0.001800 NO RMS Displacement 0.049965 0.001200 NO Predicted change in Energy=-2.303040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069072 -0.143923 0.073036 2 8 0 -0.214572 -0.281519 1.503837 3 1 0 0.532530 0.160583 1.920969 4 6 0 1.430705 -0.200202 -0.264427 5 6 0 2.096604 0.790012 -0.987211 6 6 0 3.464314 0.692097 -1.239698 7 6 0 4.188814 -0.395376 -0.770474 8 6 0 3.535434 -1.390784 -0.047574 9 6 0 2.172549 -1.294416 0.197575 10 1 0 1.670163 -2.077579 0.751957 11 1 0 4.088017 -2.247431 0.319823 12 1 0 5.251600 -0.470520 -0.966490 13 1 0 3.960134 1.472737 -1.804451 14 1 0 1.558789 1.648933 -1.363274 15 6 0 -0.787717 -1.337325 -0.571233 16 6 0 -1.499470 -2.260322 0.192899 17 6 0 -2.157761 -3.327394 -0.416085 18 6 0 -2.115266 -3.486097 -1.795432 19 6 0 -1.409398 -2.565880 -2.566396 20 6 0 -0.752432 -1.503664 -1.958642 21 1 0 -0.200092 -0.801995 -2.572862 22 1 0 -1.366092 -2.678277 -3.643283 23 1 0 -2.623475 -4.318164 -2.267805 24 1 0 -2.703144 -4.036471 0.195788 25 1 0 -1.535533 -2.142944 1.266417 26 6 0 -0.731111 1.183570 -0.358980 27 6 0 -2.210899 1.270472 0.008988 28 6 0 -2.856353 2.620831 -0.276574 29 6 0 -4.306336 2.660443 0.198502 30 1 0 -4.781094 3.599845 -0.086868 31 1 0 -4.872995 1.835805 -0.237136 32 1 0 -4.341689 2.579146 1.285550 33 8 0 -2.134940 3.694372 0.375000 34 6 0 -1.766700 4.667903 -0.603644 35 6 0 -2.629509 4.306703 -1.806168 36 8 0 -2.763611 2.895158 -1.673603 37 1 0 -2.171851 4.522173 -2.770024 38 1 0 -3.608775 4.797892 -1.756250 39 1 0 -0.700327 4.575488 -0.835272 40 1 0 -1.962495 5.666909 -0.211583 41 1 0 -2.776008 0.519047 -0.548285 42 1 0 -2.345286 1.045920 1.068393 43 1 0 -0.193849 2.001711 0.124891 44 1 0 -0.625580 1.313404 -1.437657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444746 0.000000 3 H 1.967105 0.963128 0.000000 4 C 1.538305 2.416673 2.390155 0.000000 5 C 2.585829 3.563009 3.361550 1.395120 0.000000 6 C 3.860961 4.691388 4.343695 2.425472 1.394262 7 C 4.347911 4.957344 4.573988 2.810932 2.414428 8 C 3.815976 4.207123 3.911436 2.427837 2.776513 9 C 2.522699 2.903554 2.788687 1.400387 2.398818 10 H 2.687917 2.709867 2.769507 2.148238 3.380775 11 H 4.665516 4.876369 4.582979 3.404967 3.860068 12 H 5.431099 6.001440 5.568244 3.894252 3.397554 13 H 4.730015 5.608061 5.229624 3.401235 2.146331 14 H 2.815538 3.884814 3.748952 2.154801 1.080932 15 C 1.534843 2.397735 3.193407 2.511688 3.608034 16 C 2.557255 2.699108 3.602226 3.610979 4.860961 17 C 3.838795 4.091385 4.986528 4.762291 5.948011 18 C 4.341452 4.976658 5.841295 5.070995 6.056251 19 C 3.824782 4.817957 5.598315 4.354502 5.103713 20 C 2.538424 3.711023 4.412735 3.055400 3.784394 21 H 2.729652 4.109814 4.653795 2.889728 3.213034 22 H 4.681479 5.793383 6.528766 5.037817 5.574407 23 H 5.424831 6.026822 6.896764 6.116168 7.071953 24 H 4.701631 4.690804 5.573249 5.658399 6.908835 25 H 2.751500 2.294822 3.164104 3.862163 5.183965 26 C 1.545047 2.425569 2.800260 2.568504 2.923274 27 C 2.567496 2.937442 3.523340 3.936866 4.447228 28 C 3.941450 4.309583 4.729328 5.131982 5.328103 29 C 5.082776 5.205917 5.712339 6.427382 6.775106 30 H 6.020342 6.200681 6.640371 7.284115 7.483883 31 H 5.205113 5.405085 6.056689 6.624402 7.087425 32 H 5.209659 5.026345 5.478249 6.591490 7.058191 33 O 4.369382 4.557389 4.689678 5.318872 5.310074 34 C 5.147184 5.598871 5.654738 5.834116 5.487283 35 C 5.467661 6.151409 6.409395 6.258953 5.947600 36 O 4.421233 5.165752 5.591367 5.399937 5.340830 37 H 5.854667 6.721033 6.952881 6.446492 5.943665 38 H 6.348017 6.924535 7.223363 7.252781 7.014689 39 H 4.847303 5.412754 5.348662 5.260644 4.709112 40 H 6.118156 6.432861 6.410348 6.777875 6.392340 41 H 2.855358 3.378322 4.143927 4.277187 4.899839 42 H 2.754561 2.547871 3.129301 4.193726 4.901161 43 H 2.149884 2.667407 2.672691 2.763904 2.819780 44 H 2.171566 3.371215 3.735048 2.809943 2.808403 6 7 8 9 10 6 C 0.000000 7 C 1.388405 0.000000 8 C 2.400961 1.392957 0.000000 9 C 2.771398 2.410542 1.388106 0.000000 10 H 3.854449 3.389868 2.142469 1.083087 0.000000 11 H 3.385549 2.151515 1.083593 2.142942 2.462033 12 H 2.149585 1.083321 2.153258 3.393288 4.285136 13 H 1.083596 2.147381 3.386257 3.854958 4.938009 14 H 2.135844 3.383436 3.857211 3.387662 4.286432 15 C 4.758694 5.068809 4.355078 3.058771 2.887903 16 C 5.950484 6.063224 5.115093 3.796936 3.223742 17 C 6.960055 7.000095 6.024842 4.822983 4.192775 18 C 6.992700 7.095387 6.275010 5.211612 4.775205 19 C 6.010625 6.267089 5.672449 4.699628 4.553417 20 C 4.808243 5.201534 4.695820 3.639860 3.680448 21 H 4.175824 4.761978 4.547297 3.680656 4.022362 22 H 6.361561 6.657450 6.213833 5.402707 5.375669 23 H 7.951156 8.002345 7.171550 6.182475 5.707408 24 H 7.903007 7.854318 6.780762 5.593859 4.824147 25 H 6.270290 6.322267 5.292166 3.951240 3.247373 26 C 4.314951 5.183441 4.992762 3.857643 4.199452 27 C 5.839672 6.658748 6.332916 5.082207 5.179198 28 C 6.678207 7.679571 7.549863 6.390918 6.604717 29 C 8.144066 9.079896 8.829855 7.590577 7.646810 30 H 8.818774 9.843188 9.699101 8.508105 8.634552 31 H 8.474899 9.347673 9.008245 7.721849 7.688029 32 H 8.418522 9.265230 8.921134 7.656597 7.623135 33 O 6.555345 7.617612 7.628271 6.593478 6.923607 34 C 6.601144 7.818745 8.070287 7.190889 7.690982 35 C 7.107808 8.346959 8.576743 7.645082 8.111118 36 O 6.620332 7.744641 7.790458 6.739400 7.090121 37 H 6.984106 8.284838 8.657246 7.843033 8.409647 38 H 8.194691 9.420412 9.605155 8.623071 9.023879 39 H 5.708636 6.972617 7.359249 6.616341 7.238911 40 H 7.433440 8.654609 8.947914 8.107161 8.608236 41 H 6.280893 7.028106 6.613052 5.322891 5.310511 42 H 6.261304 6.939252 6.462644 5.162008 5.097078 43 H 4.118173 5.074982 5.044434 4.058273 4.528616 44 H 4.141551 5.152033 5.153542 4.159836 4.643664 11 12 13 14 15 11 H 0.000000 12 H 2.483131 0.000000 13 H 4.285854 2.479176 0.000000 14 H 4.940796 4.276257 2.447884 0.000000 15 C 5.039350 6.113995 5.653261 3.879582 0.000000 16 C 5.588943 7.079867 6.908864 5.201625 1.393705 17 C 6.381036 7.960107 7.899205 6.282813 2.421046 18 C 6.670031 8.003222 7.842231 6.328821 2.806825 19 C 6.217173 7.163738 6.761868 5.293609 2.424151 20 C 5.401347 6.172533 5.575932 3.954122 1.397791 21 H 5.370735 5.693089 4.803367 3.250202 2.153694 22 H 6.755675 7.472166 6.998635 5.698958 3.401494 23 H 7.485177 8.860846 8.780269 7.342735 3.890213 24 H 7.023953 8.794592 8.874210 7.274515 3.397436 25 H 5.703619 7.338123 7.259871 5.555937 2.141310 26 C 5.954539 6.236819 4.917395 2.543386 2.530449 27 C 7.221399 7.724733 6.435147 4.029502 3.026997 28 C 8.501761 8.704674 7.079337 4.649622 4.475834 29 C 9.724562 10.124934 8.588189 6.153210 5.381015 30 H 10.630953 10.862622 9.158807 6.754953 6.368463 31 H 9.863202 10.409540 8.978444 6.532300 5.183616 32 H 9.761579 10.315200 8.927066 6.534310 5.605097 33 O 8.604259 8.585272 6.843653 4.566076 5.294181 34 C 9.107818 8.705836 6.666907 4.555227 6.084589 35 C 9.622976 9.254123 7.173197 4.980134 6.064018 36 O 8.795725 8.721893 6.873801 4.509160 4.799301 37 H 9.724230 9.126190 6.916114 4.914482 6.409699 38 H 10.638950 10.338575 8.267246 6.064164 6.855912 39 H 8.415148 7.804157 5.682101 3.734584 5.919351 40 H 9.976366 9.501637 7.430064 5.465342 7.111171 41 H 7.451298 8.099175 6.918315 4.553165 2.720284 42 H 7.265941 8.009558 6.942170 4.638796 3.285461 43 H 6.035527 6.079141 4.610612 2.326118 3.462143 44 H 6.163301 6.160003 4.603118 2.211240 2.793447 16 17 18 19 20 16 C 0.000000 17 C 1.393861 0.000000 18 C 2.415613 1.389098 0.000000 19 C 2.777622 2.400789 1.392635 0.000000 20 C 2.399943 2.771357 2.411222 1.388982 0.000000 21 H 3.385931 3.855100 3.387726 2.138634 1.083829 22 H 3.861187 3.385691 2.151369 1.083603 2.143433 23 H 3.398994 2.151135 1.083396 2.152588 3.393787 24 H 2.145587 1.083800 2.147899 3.386159 3.855121 25 H 1.080518 2.149628 3.393386 3.858139 3.379783 26 C 3.571462 4.731532 5.077900 4.403537 3.127396 27 C 3.606447 4.617779 5.088224 4.689627 3.700611 28 C 5.087946 5.990733 6.336459 5.851405 4.926185 29 C 5.665021 6.391266 6.823233 6.584175 5.884156 30 H 6.722268 7.414641 7.761211 7.452017 6.766052 31 H 5.323895 5.836364 6.193222 6.066035 5.576260 32 H 5.717740 6.523214 7.157973 7.064496 6.330631 33 O 5.991275 7.066225 7.501353 6.954781 5.863173 34 C 6.978982 8.007052 8.248004 7.503844 6.399453 35 C 6.956944 7.773951 7.809756 7.021326 6.107948 36 O 5.626798 6.377191 6.415263 5.696833 4.845175 37 H 7.431908 8.194934 8.067553 7.131851 6.243702 38 H 7.620153 8.361923 8.417635 7.727790 6.921652 39 H 6.958741 8.047073 8.240941 7.382325 6.182295 40 H 7.951038 8.998747 9.290287 8.580786 7.478877 41 H 3.147029 3.898052 4.246543 3.931560 3.189878 42 H 3.523227 4.622198 5.365965 5.208903 4.266205 43 H 4.458049 5.705170 6.123358 5.439069 4.115918 44 H 4.024166 4.992814 5.038092 4.115491 2.867645 21 22 23 24 25 21 H 0.000000 22 H 2.454749 0.000000 23 H 4.281272 2.482374 0.000000 24 H 4.938879 4.286125 2.480924 0.000000 25 H 4.280375 4.941705 4.290212 2.468807 0.000000 26 C 3.020881 5.109179 6.123213 5.607630 3.788761 27 C 3.873552 5.444759 6.048706 5.332996 3.699818 28 C 4.903509 6.452609 7.222803 6.675798 5.178701 29 C 6.044019 7.204601 7.590497 6.886138 5.647151 30 H 6.822165 7.982803 8.491565 7.919034 6.733845 31 H 5.852318 6.654107 6.859686 6.275294 5.406456 32 H 6.593351 7.796670 7.946790 6.902087 5.492997 33 O 5.714091 7.572872 8.451261 7.753768 5.935333 34 C 6.020952 7.960292 9.178937 8.791026 7.066696 35 C 5.708649 7.332200 8.637214 8.580315 7.227413 36 O 4.587944 6.074198 7.239111 7.179538 5.961071 37 H 5.680975 7.297829 8.866101 9.073517 7.818027 38 H 6.606414 8.030170 9.183408 9.092667 7.849207 39 H 5.673339 7.806746 9.211281 8.901697 7.088864 40 H 7.108335 9.042920 10.215999 9.740129 7.959937 41 H 3.532620 4.667950 5.136012 4.616460 3.452262 42 H 4.612524 6.085093 6.323053 5.169159 3.296023 43 H 3.890845 6.121730 7.181148 6.539207 4.503483 44 H 2.438163 4.620244 6.032850 5.967041 4.481782 26 27 28 29 30 26 C 0.000000 27 C 1.527326 0.000000 28 C 2.566937 1.523689 0.000000 29 C 3.908219 2.521665 1.526341 0.000000 30 H 4.723854 3.470025 2.167737 1.090554 0.000000 31 H 4.194694 2.732569 2.164409 1.091288 1.772812 32 H 4.205756 2.807580 2.155966 1.090657 1.765908 33 O 2.968769 2.452556 1.448266 2.411457 2.687823 34 C 3.643196 3.480685 2.341969 3.335129 3.239502 35 C 3.930932 3.562124 2.287636 3.088790 2.843407 36 O 2.964595 2.403374 1.426726 2.437184 2.661682 37 H 4.362928 4.277616 3.209508 4.102952 3.854630 38 H 4.826659 4.184832 2.737731 2.979318 2.365689 39 H 3.425333 3.730648 2.963321 4.211815 4.262000 40 H 4.651705 4.408971 3.175184 3.834136 3.497543 41 H 2.158479 1.092951 2.120798 2.735905 3.704672 42 H 2.159144 1.091248 2.133184 2.684979 3.713533 43 H 1.091849 2.148635 2.762862 4.165560 4.862272 44 H 1.091576 2.146593 2.834401 4.247293 4.931607 31 32 33 34 35 31 H 0.000000 32 H 1.775785 0.000000 33 O 3.365401 2.634876 0.000000 34 C 4.219498 3.816087 1.428673 0.000000 35 C 3.687875 3.933793 2.318845 1.523472 0.000000 36 O 2.763180 3.368498 2.287082 2.298101 1.424084 37 H 4.574743 4.993118 3.252352 2.208753 1.088530 38 H 3.560887 3.835693 2.816411 2.176841 1.096686 39 H 5.027403 4.662915 2.073460 1.095145 2.176379 40 H 4.811343 4.175674 2.065120 1.090900 2.199493 41 H 2.495600 3.171485 3.368400 4.270219 3.993754 42 H 2.952564 2.526572 2.745786 4.031033 4.356213 43 H 4.696061 4.345703 2.587564 3.180126 3.869678 44 H 4.444624 4.777806 3.351553 3.640110 3.620963 36 37 38 39 40 36 O 0.000000 37 H 2.049268 0.000000 38 H 2.083634 1.780031 0.000000 39 H 2.789883 2.431356 3.058877 0.000000 40 H 3.234485 2.810671 2.418971 1.781363 0.000000 41 H 2.629144 4.618025 4.523406 4.565690 5.222611 42 H 3.333649 5.181493 4.863364 4.334476 4.810240 43 H 3.261365 4.318073 4.797815 2.793342 4.083504 44 H 2.669980 3.802941 4.598110 3.318079 4.716314 41 42 43 44 41 H 0.000000 42 H 1.754071 0.000000 43 H 3.052704 2.536220 0.000000 44 H 2.458928 3.051102 1.761169 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.792225 -0.064887 -0.636897 2 8 0 0.788283 0.043233 -2.077587 3 1 0 0.956365 -0.832970 -2.440396 4 6 0 1.838866 -1.119174 -0.237643 5 6 0 1.552223 -2.227594 0.559604 6 6 0 2.540999 -3.161512 0.866341 7 6 0 3.831106 -3.004221 0.377920 8 6 0 4.129979 -1.901638 -0.419146 9 6 0 3.145626 -0.969802 -0.718424 10 1 0 3.388670 -0.110065 -1.330680 11 1 0 5.134139 -1.764128 -0.802458 12 1 0 4.598738 -3.730566 0.616137 13 1 0 2.295508 -4.014026 1.488541 14 1 0 0.556301 -2.377030 0.952313 15 6 0 1.203297 1.305772 -0.081868 16 6 0 1.409038 2.400759 -0.919176 17 6 0 1.766292 3.640102 -0.390737 18 6 0 1.921389 3.802755 0.980059 19 6 0 1.713823 2.714429 1.823797 20 6 0 1.359303 1.479386 1.296298 21 1 0 1.210634 0.640743 1.966567 22 1 0 1.833127 2.826221 2.894995 23 1 0 2.203360 4.765204 1.389852 24 1 0 1.925135 4.478671 -1.058714 25 1 0 1.290894 2.280483 -1.986460 26 6 0 -0.634846 -0.430998 -0.171493 27 6 0 -1.691087 0.586073 -0.598865 28 6 0 -3.124996 0.183018 -0.277805 29 6 0 -4.126817 1.202637 -0.813013 30 1 0 -5.141003 0.946907 -0.504247 31 1 0 -3.889678 2.201172 -0.442065 32 1 0 -4.096828 1.213460 -1.903204 33 8 0 -3.445128 -1.110230 -0.845696 34 6 0 -3.916754 -1.970150 0.193155 35 6 0 -4.217418 -1.011685 1.338542 36 8 0 -3.258216 0.020719 1.133385 37 1 0 -4.065629 -1.433398 2.330518 38 1 0 -5.237685 -0.615441 1.269509 39 1 0 -3.133657 -2.685359 0.466246 40 1 0 -4.793023 -2.516131 -0.159153 41 1 0 -1.506591 1.542425 -0.102989 42 1 0 -1.620602 0.767725 -1.672576 43 1 0 -0.887110 -1.406466 -0.592160 44 1 0 -0.654065 -0.526826 0.915699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3564865 0.2037335 0.1527801 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.9941481758 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.13D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.49D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001325 0.000585 -0.001299 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.211382783 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222108 -0.000376367 -0.000034575 2 8 0.000132388 -0.001381047 -0.000811543 3 1 -0.000391021 0.001159859 -0.000033429 4 6 -0.000041405 0.000121677 0.000277863 5 6 -0.000004139 -0.000631482 0.000179237 6 6 0.000033813 -0.000333294 0.000141051 7 6 -0.000314879 0.000193692 -0.000054830 8 6 -0.000434100 0.000157135 -0.000095348 9 6 0.000598636 -0.000040424 -0.000008267 10 1 -0.000114894 0.000004678 0.000034036 11 1 0.000078397 -0.000083019 0.000031147 12 1 0.000134079 0.000032533 -0.000027497 13 1 0.000080135 0.000103478 -0.000059024 14 1 -0.000146834 0.000265859 -0.000047385 15 6 -0.000283647 0.000205331 0.000090599 16 6 0.000072999 -0.000440120 -0.000344748 17 6 0.000378875 0.000190179 -0.000087879 18 6 0.000174399 0.000347375 0.000030888 19 6 0.000013297 -0.000045318 0.000332785 20 6 -0.000222530 0.000135689 0.000279821 21 1 0.000271305 -0.000112498 -0.000028918 22 1 0.000005950 -0.000008513 -0.000109984 23 1 -0.000160092 -0.000046410 -0.000024534 24 1 -0.000137131 -0.000078083 0.000021336 25 1 0.000112922 0.000090788 0.000195007 26 6 -0.000803135 0.000330620 -0.000511320 27 6 0.000613571 -0.001706505 -0.000382234 28 6 0.000685912 0.002835819 0.001196202 29 6 -0.000338701 -0.000181317 -0.000050855 30 1 0.000111602 0.000228215 -0.000062272 31 1 0.000076398 -0.000106933 -0.000082401 32 1 -0.000029796 -0.000172724 0.000132917 33 8 -0.000799675 -0.000955228 -0.001211500 34 6 0.000815348 -0.001832373 0.000219298 35 6 -0.001665645 -0.000333874 0.000931476 36 8 -0.000329641 0.000781143 -0.000761722 37 1 0.000773243 -0.000298556 -0.000244819 38 1 0.000250523 0.000080659 -0.000567400 39 1 0.000426355 0.000217450 -0.000037641 40 1 -0.000395274 0.000150661 0.000410345 41 1 -0.000400082 0.000154984 0.000448466 42 1 0.000479534 0.000515186 0.000319550 43 1 0.000325506 0.000770662 0.000315099 44 1 0.000145325 0.000090415 0.000093000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835819 RMS 0.000532573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002112945 RMS 0.000329529 Search for a local minimum. Step number 10 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.76D-04 DEPred=-2.30D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 2.4000D+00 1.3740D+00 Trust test= 1.20D+00 RLast= 4.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00242 0.00277 0.00393 0.00443 Eigenvalues --- 0.00546 0.00986 0.01097 0.01697 0.01807 Eigenvalues --- 0.01847 0.02796 0.02804 0.02821 0.02823 Eigenvalues --- 0.02828 0.02830 0.02844 0.02845 0.02857 Eigenvalues --- 0.02864 0.02865 0.02866 0.02866 0.02870 Eigenvalues --- 0.02877 0.02887 0.03564 0.04119 0.04755 Eigenvalues --- 0.04924 0.05107 0.05189 0.05285 0.05511 Eigenvalues --- 0.05598 0.05612 0.05708 0.06128 0.07012 Eigenvalues --- 0.08254 0.08382 0.08851 0.09100 0.09820 Eigenvalues --- 0.10634 0.11042 0.11213 0.12139 0.12415 Eigenvalues --- 0.12989 0.14891 0.15951 0.15982 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16023 0.16046 Eigenvalues --- 0.16144 0.17320 0.18127 0.20026 0.21869 Eigenvalues --- 0.21999 0.22000 0.22002 0.22003 0.22333 Eigenvalues --- 0.23474 0.23533 0.25001 0.25238 0.27619 Eigenvalues --- 0.28165 0.28766 0.28908 0.29312 0.29762 Eigenvalues --- 0.29916 0.31709 0.31870 0.31928 0.31998 Eigenvalues --- 0.32066 0.32108 0.32166 0.32252 0.32304 Eigenvalues --- 0.32535 0.33147 0.33188 0.33210 0.33226 Eigenvalues --- 0.33287 0.33309 0.33335 0.33356 0.33464 Eigenvalues --- 0.33544 0.34930 0.37781 0.38664 0.41257 Eigenvalues --- 0.42647 0.43194 0.50060 0.50281 0.50335 Eigenvalues --- 0.50537 0.51535 0.55103 0.55854 0.56436 Eigenvalues --- 0.56575 0.56631 0.56674 0.57047 0.57631 Eigenvalues --- 0.59919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.80721462D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.70277 -0.20833 -0.97466 0.40692 0.02273 RFO-DIIS coefs: 0.05058 Iteration 1 RMS(Cart)= 0.02989355 RMS(Int)= 0.00116787 Iteration 2 RMS(Cart)= 0.00124593 RMS(Int)= 0.00014700 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00014696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73018 -0.00079 -0.00194 -0.00111 -0.00306 2.72712 R2 2.90697 -0.00020 0.00139 0.00034 0.00173 2.90870 R3 2.90043 -0.00044 -0.00179 -0.00039 -0.00218 2.89825 R4 2.91972 0.00047 0.00187 0.00054 0.00241 2.92212 R5 1.82005 0.00021 0.00095 0.00019 0.00113 1.82118 R6 2.63640 -0.00040 0.00129 -0.00091 0.00038 2.63678 R7 2.64635 0.00007 -0.00015 -0.00016 -0.00030 2.64605 R8 2.63477 -0.00008 0.00082 -0.00041 0.00042 2.63519 R9 2.04266 0.00030 0.00006 0.00012 0.00018 2.04284 R10 2.62371 -0.00035 0.00105 -0.00101 0.00004 2.62375 R11 2.04770 0.00014 0.00017 0.00003 0.00021 2.04791 R12 2.63231 -0.00004 0.00057 -0.00031 0.00026 2.63256 R13 2.04718 0.00013 0.00017 0.00002 0.00020 2.04738 R14 2.62314 -0.00033 0.00110 -0.00097 0.00012 2.62326 R15 2.04769 0.00012 0.00017 0.00000 0.00017 2.04787 R16 2.04674 0.00007 -0.00017 -0.00008 -0.00025 2.04649 R17 2.63372 -0.00014 0.00184 -0.00103 0.00081 2.63453 R18 2.64144 -0.00036 -0.00022 -0.00031 -0.00053 2.64091 R19 2.63402 -0.00027 0.00035 -0.00055 -0.00021 2.63381 R20 2.04188 0.00020 -0.00025 0.00042 0.00017 2.04205 R21 2.62501 -0.00015 0.00141 -0.00086 0.00055 2.62557 R22 2.04808 0.00013 0.00012 0.00002 0.00014 2.04822 R23 2.63170 -0.00025 0.00019 -0.00042 -0.00024 2.63146 R24 2.04732 0.00012 0.00014 -0.00001 0.00014 2.04746 R25 2.62480 -0.00021 0.00144 -0.00091 0.00053 2.62532 R26 2.04771 0.00011 0.00012 -0.00000 0.00012 2.04783 R27 2.04814 0.00008 0.00033 -0.00026 0.00006 2.04820 R28 2.88623 -0.00024 -0.00211 0.00158 -0.00053 2.88570 R29 2.06330 0.00088 -0.00079 0.00142 0.00064 2.06393 R30 2.06278 -0.00007 0.00100 -0.00114 -0.00014 2.06264 R31 2.87935 0.00057 -0.00439 0.00303 -0.00136 2.87800 R32 2.06538 -0.00013 0.00111 -0.00069 0.00042 2.06580 R33 2.06216 0.00015 0.00087 -0.00072 0.00015 2.06231 R34 2.88437 0.00015 0.00166 -0.00027 0.00139 2.88575 R35 2.73683 -0.00211 0.01308 -0.00722 0.00616 2.74298 R36 2.69612 0.00051 -0.00521 0.00223 -0.00266 2.69346 R37 2.06085 0.00016 -0.00020 0.00014 -0.00006 2.06079 R38 2.06223 0.00007 0.00037 -0.00012 0.00025 2.06248 R39 2.06104 0.00015 -0.00012 0.00008 -0.00004 2.06101 R40 2.69980 -0.00103 0.00118 -0.00131 -0.00027 2.69953 R41 2.87895 0.00033 -0.00068 0.00159 0.00053 2.87948 R42 2.06952 0.00040 -0.00168 0.00085 -0.00083 2.06869 R43 2.06150 0.00036 -0.00001 0.00069 0.00068 2.06218 R44 2.69113 -0.00096 0.00395 -0.00222 0.00166 2.69279 R45 2.05702 0.00048 -0.00070 0.00112 0.00042 2.05745 R46 2.07244 -0.00021 -0.00008 -0.00071 -0.00079 2.07165 A1 1.88805 0.00018 -0.00047 -0.00015 -0.00063 1.88742 A2 1.86973 -0.00011 -0.00683 -0.00096 -0.00778 1.86195 A3 1.89187 -0.00019 0.00713 -0.00207 0.00506 1.89693 A4 1.91342 -0.00013 0.00130 0.00018 0.00147 1.91490 A5 1.96910 -0.00012 -0.00110 0.00148 0.00037 1.96947 A6 1.92843 0.00036 -0.00030 0.00132 0.00103 1.92946 A7 1.88292 -0.00033 -0.00298 -0.00075 -0.00373 1.87919 A8 2.15680 -0.00020 0.00289 -0.00077 0.00211 2.15891 A9 2.06313 0.00024 -0.00327 0.00142 -0.00187 2.06127 A10 2.06310 -0.00004 0.00047 -0.00064 -0.00017 2.06293 A11 2.10853 0.00007 -0.00062 0.00073 0.00011 2.10863 A12 2.10221 -0.00004 0.00120 -0.00036 0.00083 2.10304 A13 2.07245 -0.00002 -0.00057 -0.00036 -0.00094 2.07151 A14 2.10098 -0.00002 0.00021 -0.00027 -0.00006 2.10092 A15 2.08592 0.00002 -0.00025 0.00034 0.00009 2.08601 A16 2.09629 -0.00001 0.00004 -0.00008 -0.00003 2.09625 A17 2.08327 -0.00000 0.00006 -0.00021 -0.00015 2.08312 A18 2.10031 -0.00004 -0.00019 0.00003 -0.00016 2.10014 A19 2.09960 0.00004 0.00013 0.00018 0.00031 2.09992 A20 2.09738 0.00002 -0.00022 0.00034 0.00012 2.09750 A21 2.09635 -0.00003 0.00025 -0.00035 -0.00011 2.09625 A22 2.08943 0.00001 -0.00003 0.00002 -0.00001 2.08942 A23 2.11309 -0.00003 0.00012 0.00005 0.00016 2.11325 A24 2.08075 -0.00008 -0.00116 -0.00025 -0.00141 2.07934 A25 2.08934 0.00012 0.00106 0.00020 0.00126 2.09060 A26 2.12223 0.00023 -0.00016 -0.00005 -0.00022 2.12201 A27 2.09134 -0.00034 -0.00035 0.00016 -0.00020 2.09114 A28 2.06949 0.00011 0.00043 -0.00004 0.00038 2.06988 A29 2.10440 -0.00008 -0.00067 0.00023 -0.00043 2.10397 A30 2.08268 -0.00009 0.00235 -0.00099 0.00135 2.08403 A31 2.09610 0.00017 -0.00168 0.00076 -0.00092 2.09517 A32 2.10233 -0.00002 0.00034 -0.00022 0.00012 2.10245 A33 2.08502 0.00007 -0.00053 0.00046 -0.00007 2.08495 A34 2.09584 -0.00005 0.00019 -0.00024 -0.00005 2.09579 A35 2.08257 0.00004 -0.00003 0.00013 0.00010 2.08267 A36 2.10174 -0.00007 0.00010 -0.00031 -0.00021 2.10152 A37 2.09887 0.00002 -0.00007 0.00018 0.00011 2.09898 A38 2.09766 -0.00002 -0.00007 -0.00001 -0.00008 2.09759 A39 2.09658 0.00001 0.00055 -0.00025 0.00030 2.09688 A40 2.08893 0.00001 -0.00048 0.00025 -0.00023 2.08870 A41 2.10990 -0.00004 -0.00000 -0.00009 -0.00009 2.10982 A42 2.09246 0.00003 -0.00064 0.00044 -0.00020 2.09226 A43 2.08079 0.00001 0.00067 -0.00038 0.00029 2.08108 A44 1.97869 0.00052 -0.00161 0.00315 0.00153 1.98022 A45 1.88499 0.00001 -0.00217 0.00212 -0.00006 1.88493 A46 1.91461 -0.00024 -0.00117 -0.00023 -0.00142 1.91319 A47 1.90429 -0.00050 0.00959 -0.00667 0.00293 1.90722 A48 1.90178 0.00017 -0.00270 0.00232 -0.00038 1.90140 A49 1.87678 0.00001 -0.00186 -0.00096 -0.00282 1.87396 A50 1.99951 -0.00189 0.01306 -0.00816 0.00482 2.00433 A51 1.91665 0.00098 -0.01031 0.00752 -0.00273 1.91392 A52 1.91931 0.00027 0.00303 -0.00218 0.00066 1.91997 A53 1.86996 0.00044 -0.00754 0.00455 -0.00290 1.86707 A54 1.88825 0.00049 0.00517 -0.00308 0.00193 1.89018 A55 1.86487 -0.00020 -0.00438 0.00203 -0.00233 1.86254 A56 1.94667 0.00066 -0.00472 0.00342 -0.00109 1.94559 A57 1.94079 -0.00099 0.00964 -0.00812 0.00129 1.94208 A58 1.90327 -0.00021 0.00284 -0.00087 0.00181 1.90508 A59 1.89013 0.00040 -0.00827 0.00550 -0.00291 1.88722 A60 1.94071 -0.00020 0.00434 -0.00128 0.00285 1.94356 A61 1.83965 0.00030 -0.00364 0.00109 -0.00198 1.83767 A62 1.93314 -0.00023 0.00087 -0.00015 0.00072 1.93386 A63 1.92775 -0.00017 0.00242 -0.00170 0.00072 1.92846 A64 1.91673 0.00010 -0.00301 0.00168 -0.00134 1.91540 A65 1.89696 0.00020 -0.00102 0.00060 -0.00041 1.89655 A66 1.88694 0.00011 0.00061 -0.00009 0.00052 1.88746 A67 1.90151 0.00001 0.00010 -0.00031 -0.00021 1.90130 A68 1.90215 0.00010 -0.00023 0.00065 0.00174 1.90389 A69 1.80612 0.00016 0.00280 0.00055 0.00360 1.80973 A70 1.91597 0.00002 0.00043 -0.00067 -0.00030 1.91566 A71 1.90877 -0.00027 -0.00044 0.00046 -0.00007 1.90870 A72 1.94390 0.00019 0.00027 -0.00005 0.00012 1.94402 A73 1.98139 -0.00013 -0.00125 -0.00063 -0.00187 1.97952 A74 1.90504 0.00003 -0.00158 0.00032 -0.00124 1.90380 A75 1.78734 -0.00048 0.00323 -0.00081 0.00261 1.78995 A76 1.99751 -0.00027 0.00075 -0.00216 -0.00158 1.99593 A77 1.94291 0.00047 0.00142 0.00027 0.00178 1.94469 A78 1.89465 -0.00001 -0.00096 -0.00014 -0.00119 1.89346 A79 1.93437 0.00029 -0.00489 0.00341 -0.00150 1.93287 A80 1.90400 -0.00001 0.00019 -0.00034 -0.00015 1.90385 A81 1.86278 -0.00024 0.00564 -0.00092 0.00601 1.86879 D1 0.61164 0.00067 0.14501 0.00712 0.15212 0.76376 D2 2.67309 0.00056 0.14262 0.00674 0.14937 2.82246 D3 -1.52890 0.00083 0.14235 0.00665 0.14899 -1.37991 D4 -2.18504 -0.00002 -0.04230 -0.01022 -0.05251 -2.23756 D5 0.93785 0.00003 -0.03794 -0.00921 -0.04714 0.89071 D6 2.06481 0.00007 -0.03460 -0.00909 -0.04368 2.02112 D7 -1.09548 0.00013 -0.03024 -0.00808 -0.03832 -1.13380 D8 -0.09233 -0.00022 -0.03439 -0.01198 -0.04638 -0.13871 D9 3.03057 -0.00016 -0.03003 -0.01097 -0.04101 2.98956 D10 0.07389 -0.00014 0.03466 -0.01644 0.01822 0.09211 D11 -3.08464 -0.00007 0.02739 -0.01155 0.01585 -3.06879 D12 2.11875 -0.00005 0.03098 -0.01706 0.01391 2.13267 D13 -1.03978 0.00002 0.02372 -0.01217 0.01154 -1.02823 D14 -1.98360 -0.00004 0.03028 -0.01413 0.01615 -1.96745 D15 1.14106 0.00003 0.02302 -0.00924 0.01378 1.15484 D16 -1.01991 0.00043 -0.00190 0.00957 0.00767 -1.01224 D17 1.09233 0.00014 0.00768 0.00464 0.01232 1.10465 D18 3.13300 0.00003 0.00358 0.00456 0.00815 3.14114 D19 -3.11042 0.00041 -0.00543 0.01022 0.00479 -3.10563 D20 -0.99818 0.00012 0.00415 0.00529 0.00944 -0.98874 D21 1.04249 0.00000 0.00005 0.00522 0.00527 1.04776 D22 1.02395 0.00039 -0.00610 0.00794 0.00184 1.02578 D23 3.13619 0.00010 0.00348 0.00301 0.00648 -3.14051 D24 -1.10632 -0.00001 -0.00062 0.00293 0.00231 -1.10401 D25 3.12099 0.00006 0.00454 0.00104 0.00560 3.12659 D26 -0.02167 0.00008 0.00342 0.00186 0.00530 -0.01637 D27 -0.00190 0.00000 0.00023 0.00001 0.00024 -0.00166 D28 3.13861 0.00002 -0.00089 0.00083 -0.00006 3.13856 D29 -3.11690 -0.00007 -0.00558 -0.00102 -0.00658 -3.12349 D30 0.02823 -0.00004 -0.00993 -0.00015 -0.01006 0.01817 D31 0.00701 -0.00002 -0.00141 -0.00007 -0.00149 0.00552 D32 -3.13104 0.00001 -0.00577 0.00080 -0.00496 -3.13600 D33 -0.00314 0.00001 0.00106 -0.00009 0.00097 -0.00218 D34 3.14021 0.00002 0.00046 0.00036 0.00081 3.14103 D35 3.13950 -0.00001 0.00216 -0.00090 0.00126 3.14076 D36 -0.00032 -0.00000 0.00156 -0.00046 0.00110 0.00078 D37 0.00316 -0.00001 -0.00118 0.00024 -0.00094 0.00222 D38 -3.14093 0.00000 -0.00116 0.00078 -0.00038 -3.14131 D39 -3.14021 -0.00001 -0.00057 -0.00021 -0.00078 -3.14099 D40 -0.00112 -0.00000 -0.00055 0.00032 -0.00023 -0.00134 D41 0.00190 -0.00001 0.00000 -0.00031 -0.00030 0.00160 D42 3.13591 0.00000 0.00078 0.00029 0.00107 3.13698 D43 -3.13719 -0.00002 -0.00001 -0.00084 -0.00085 -3.13805 D44 -0.00319 -0.00001 0.00076 -0.00025 0.00051 -0.00268 D45 -0.00709 0.00003 0.00131 0.00022 0.00154 -0.00556 D46 3.13094 -0.00000 0.00567 -0.00066 0.00503 3.13597 D47 -3.14113 0.00001 0.00054 -0.00036 0.00017 -3.14096 D48 -0.00309 -0.00002 0.00490 -0.00125 0.00366 0.00057 D49 3.12796 -0.00006 -0.00666 0.00278 -0.00389 3.12407 D50 -0.01583 -0.00001 -0.01237 0.00593 -0.00645 -0.02228 D51 0.00310 -0.00012 0.00051 -0.00206 -0.00154 0.00156 D52 -3.14069 -0.00008 -0.00520 0.00110 -0.00411 3.13839 D53 -3.12700 0.00005 0.00650 -0.00233 0.00417 -3.12284 D54 0.02316 0.00012 0.00356 0.00048 0.00405 0.02720 D55 -0.00184 0.00012 -0.00055 0.00241 0.00186 0.00002 D56 -3.13486 0.00019 -0.00348 0.00523 0.00174 -3.13312 D57 -0.00118 0.00002 0.00004 -0.00003 0.00002 -0.00116 D58 3.13797 0.00009 -0.00155 0.00205 0.00051 3.13848 D59 -3.14056 -0.00003 0.00581 -0.00320 0.00260 -3.13796 D60 -0.00141 0.00005 0.00422 -0.00112 0.00309 0.00168 D61 -0.00206 0.00010 -0.00057 0.00179 0.00122 -0.00084 D62 3.13685 0.00007 -0.00371 0.00315 -0.00056 3.13629 D63 -3.14119 0.00002 0.00103 -0.00030 0.00072 -3.14046 D64 -0.00228 -0.00000 -0.00211 0.00105 -0.00106 -0.00334 D65 0.00331 -0.00010 0.00054 -0.00145 -0.00090 0.00241 D66 3.13952 -0.00008 -0.00016 -0.00127 -0.00143 3.13810 D67 -3.13560 -0.00007 0.00367 -0.00279 0.00088 -3.13472 D68 0.00061 -0.00005 0.00297 -0.00261 0.00035 0.00097 D69 -0.00137 -0.00001 0.00002 -0.00067 -0.00065 -0.00202 D70 3.13171 -0.00008 0.00293 -0.00347 -0.00053 3.13118 D71 -3.13760 -0.00003 0.00072 -0.00085 -0.00013 -3.13773 D72 -0.00452 -0.00010 0.00363 -0.00364 -0.00002 -0.00454 D73 3.03875 -0.00019 0.01728 -0.00479 0.01253 3.05128 D74 -1.13946 -0.00019 0.00898 0.00110 0.01006 -1.12940 D75 0.90790 0.00031 -0.00074 0.00676 0.00600 0.91390 D76 0.93741 -0.00019 0.01434 -0.00484 0.00953 0.94694 D77 3.04239 -0.00019 0.00604 0.00104 0.00705 3.04944 D78 -1.19344 0.00031 -0.00368 0.00670 0.00300 -1.19044 D79 -1.10704 -0.00002 0.01267 -0.00124 0.01148 -1.09556 D80 0.99794 -0.00002 0.00437 0.00464 0.00900 1.00694 D81 3.04530 0.00048 -0.00534 0.01030 0.00495 3.05025 D82 -3.07754 0.00013 0.00401 0.00264 0.00661 -3.07093 D83 -0.96567 0.00041 -0.00307 0.00640 0.00304 -0.96263 D84 1.05554 0.00008 -0.00031 0.00258 0.00246 1.05800 D85 1.07505 -0.00022 0.01408 -0.00499 0.00909 1.08414 D86 -3.09627 0.00006 0.00699 -0.00124 0.00552 -3.09075 D87 -1.07507 -0.00027 0.00976 -0.00506 0.00494 -1.07013 D88 -0.92987 -0.00046 0.02041 -0.00814 0.01231 -0.91757 D89 1.18199 -0.00017 0.01332 -0.00438 0.00874 1.19073 D90 -3.07998 -0.00050 0.01608 -0.00821 0.00815 -3.07183 D91 -3.05792 -0.00022 0.01244 -0.01413 -0.00168 -3.05960 D92 -0.95533 -0.00024 0.01334 -0.01460 -0.00125 -0.95658 D93 1.14230 -0.00028 0.01307 -0.01499 -0.00192 1.14039 D94 1.08411 0.00032 0.00907 -0.00991 -0.00062 1.08349 D95 -3.09648 0.00030 0.00997 -0.01038 -0.00020 -3.09668 D96 -0.99885 0.00026 0.00970 -0.01077 -0.00086 -0.99971 D97 -0.92928 -0.00017 0.01586 -0.01374 0.00190 -0.92738 D98 1.17331 -0.00018 0.01676 -0.01422 0.00233 1.17564 D99 -3.01224 -0.00022 0.01649 -0.01460 0.00166 -3.01057 D100 2.18137 -0.00071 0.01093 -0.00086 0.01001 2.19138 D101 -1.95709 -0.00024 0.00570 0.00191 0.00752 -1.94957 D102 0.12130 -0.00012 0.00465 0.00374 0.00835 0.12965 D103 -2.57145 0.00089 -0.00369 0.00695 0.00324 -2.56822 D104 1.55807 0.00033 -0.00257 0.00408 0.00144 1.55951 D105 -0.48633 -0.00021 0.00711 -0.00242 0.00458 -0.48174 D106 0.25920 0.00022 -0.01321 -0.00393 -0.01724 0.24196 D107 -1.81744 -0.00010 -0.01526 -0.00385 -0.01920 -1.83664 D108 2.37608 0.00002 -0.01328 -0.00412 -0.01745 2.35863 D109 -0.54211 -0.00031 0.01797 0.00248 0.02039 -0.52173 D110 -2.58859 0.00013 0.01675 0.00420 0.02094 -2.56765 D111 1.52562 -0.00003 0.01478 0.00613 0.02093 1.54655 D112 1.51515 -0.00011 0.02020 0.00198 0.02215 1.53730 D113 -0.53133 0.00033 0.01898 0.00370 0.02270 -0.50862 D114 -2.70029 0.00018 0.01701 0.00564 0.02269 -2.67760 D115 -2.60931 -0.00002 0.01736 0.00190 0.01918 -2.59013 D116 1.62739 0.00041 0.01615 0.00361 0.01973 1.64713 D117 -0.54157 0.00026 0.01417 0.00555 0.01972 -0.52185 D118 0.63616 -0.00004 -0.01353 -0.00108 -0.01435 0.62181 D119 2.75482 -0.00061 -0.01141 -0.00407 -0.01535 2.73947 D120 -1.43761 -0.00046 -0.01477 -0.00251 -0.01718 -1.45479 Item Value Threshold Converged? Maximum Force 0.002113 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.145809 0.001800 NO RMS Displacement 0.030004 0.001200 NO Predicted change in Energy=-1.510482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063159 -0.151436 0.072462 2 8 0 -0.210868 -0.310539 1.499167 3 1 0 0.457337 0.237742 1.925379 4 6 0 1.438039 -0.206578 -0.263039 5 6 0 2.098010 0.761605 -1.020657 6 6 0 3.465635 0.660861 -1.273708 7 6 0 4.195700 -0.407923 -0.771276 8 6 0 3.548170 -1.381142 -0.013477 9 6 0 2.185785 -1.281305 0.233423 10 1 0 1.687893 -2.044248 0.818924 11 1 0 4.105323 -2.222761 0.381023 12 1 0 5.258280 -0.485345 -0.968107 13 1 0 3.956903 1.424558 -1.865181 14 1 0 1.556320 1.605486 -1.424456 15 6 0 -0.783009 -1.338294 -0.579752 16 6 0 -1.510999 -2.255802 0.176434 17 6 0 -2.174133 -3.314873 -0.440953 18 6 0 -2.120529 -3.471186 -1.820480 19 6 0 -1.397378 -2.557451 -2.582858 20 6 0 -0.735051 -1.503077 -1.966686 21 1 0 -0.168694 -0.806461 -2.573911 22 1 0 -1.344056 -2.668651 -3.659482 23 1 0 -2.632298 -4.297601 -2.299055 24 1 0 -2.732570 -4.019551 0.164320 25 1 0 -1.554426 -2.142566 1.250213 26 6 0 -0.723714 1.181862 -0.348362 27 6 0 -2.202219 1.271561 0.022918 28 6 0 -2.853647 2.617720 -0.265071 29 6 0 -4.299481 2.655336 0.224935 30 1 0 -4.780609 3.591696 -0.059639 31 1 0 -4.868703 1.826851 -0.200262 32 1 0 -4.321977 2.578816 1.312652 33 8 0 -2.130897 3.700583 0.376771 34 6 0 -1.783945 4.677603 -0.605958 35 6 0 -2.639054 4.298601 -1.808859 36 8 0 -2.771886 2.887436 -1.662245 37 1 0 -2.174898 4.503440 -2.772179 38 1 0 -3.619944 4.786808 -1.772602 39 1 0 -0.716252 4.607066 -0.837112 40 1 0 -1.999683 5.674185 -0.217201 41 1 0 -2.767218 0.518274 -0.532388 42 1 0 -2.335485 1.046058 1.082343 43 1 0 -0.180167 1.995622 0.136636 44 1 0 -0.620227 1.317893 -1.426401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443128 0.000000 3 H 1.963588 0.963726 0.000000 4 C 1.539220 2.415590 2.438928 0.000000 5 C 2.588283 3.581889 3.412532 1.395323 0.000000 6 C 3.863210 4.706287 4.411695 2.425912 1.394483 7 C 4.349203 4.958048 4.654481 2.811323 2.414599 8 C 3.815922 4.191020 3.991640 2.427866 2.776461 9 C 2.521956 2.878965 2.856177 1.400227 2.398730 10 H 2.684423 2.659656 2.818863 2.147114 3.380099 11 H 4.664959 4.851427 4.663358 3.405027 3.860110 12 H 5.432494 6.002464 5.651917 3.894749 3.397786 13 H 4.732771 5.630251 5.293755 3.401785 2.146674 14 H 2.819619 3.916845 3.781519 2.155564 1.081026 15 C 1.533688 2.388625 3.209054 2.512796 3.592248 16 C 2.556443 2.687752 3.626419 3.617911 4.854145 17 C 3.837595 4.079766 5.014502 4.768746 5.933375 18 C 4.340131 4.965536 5.867964 5.074120 6.029288 19 C 3.823581 4.808258 5.619366 4.352902 5.066986 20 C 2.537025 3.702574 4.427235 3.050516 3.748332 21 H 2.728275 4.103375 4.661104 2.877774 3.163760 22 H 4.680222 5.784157 6.548497 5.033655 5.529727 23 H 5.423583 6.015520 6.925390 6.119597 7.043130 24 H 4.700691 4.679483 5.603693 5.667043 6.899140 25 H 2.752376 2.285486 3.188872 3.872057 5.189543 26 C 1.546321 2.429740 2.730595 2.570647 2.930994 27 C 2.569621 2.940719 3.429487 3.939308 4.454332 28 C 3.945754 4.321055 4.628713 5.137629 5.341815 29 C 5.084058 5.209303 5.600321 6.430226 6.787166 30 H 6.023523 6.208047 6.528812 7.289708 7.499892 31 H 5.203965 5.399252 5.950658 6.626747 7.095273 32 H 5.208635 5.028357 5.357042 6.589310 7.068438 33 O 4.382488 4.586435 4.592212 5.330344 5.336109 34 C 5.171168 5.638057 5.580626 5.861229 5.529611 35 C 5.475166 6.171167 6.326354 6.269681 5.964175 36 O 4.425060 5.174977 5.506343 5.408712 5.352259 37 H 5.849726 6.728759 6.869635 6.444639 5.943644 38 H 6.359342 6.950483 7.140959 7.266077 7.032971 39 H 4.888476 5.467765 5.300912 5.304875 4.768787 40 H 6.145885 6.477863 6.338969 6.812005 6.447486 41 H 2.850664 3.368838 4.064120 4.275762 4.895719 42 H 2.759949 2.555014 3.027201 4.197456 4.915222 43 H 2.151202 2.678771 2.587694 2.761886 2.837643 44 H 2.171599 3.373175 3.682703 2.813162 2.804086 6 7 8 9 10 6 C 0.000000 7 C 1.388428 0.000000 8 C 2.400994 1.393093 0.000000 9 C 2.771547 2.410804 1.388172 0.000000 10 H 3.854490 3.390486 2.143183 1.082954 0.000000 11 H 3.385648 2.151650 1.083685 2.143071 2.463248 12 H 2.149594 1.083426 2.153659 3.393737 4.286178 13 H 1.083705 2.147473 3.386418 3.855217 4.938162 14 H 2.135539 3.383311 3.857237 3.387972 4.286097 15 C 4.746491 5.068512 4.368250 3.078674 2.925751 16 C 5.947834 6.072827 5.137732 3.823493 3.269626 17 C 6.950319 7.009582 6.055312 4.857887 4.256409 18 C 6.969792 7.097828 6.306163 5.249613 4.848368 19 C 5.976647 6.259778 5.695952 4.732763 4.621081 20 C 4.775837 5.190441 4.709127 3.663461 3.731373 21 H 4.129396 4.738804 4.549852 3.694614 4.060832 22 H 6.317492 6.643909 6.235777 5.435000 5.444145 23 H 7.926063 8.005327 7.206094 6.222974 5.784759 24 H 7.898856 7.868934 6.814727 5.629652 4.885777 25 H 6.279363 6.337141 5.311606 3.970492 3.272355 26 C 4.321846 5.187187 4.993008 3.856274 4.193589 27 C 5.846261 6.662190 6.332861 5.080946 5.173121 28 C 6.691784 7.687916 7.552315 6.391147 6.598074 29 C 8.156034 9.085378 8.828115 7.586560 7.634629 30 H 8.835401 9.852792 9.700505 8.506625 8.624225 31 H 8.483692 9.353271 9.009432 7.721044 7.681998 32 H 8.427023 9.263595 8.909494 7.643051 7.598356 33 O 6.579146 7.630443 7.630728 6.593443 6.912434 34 C 6.643659 7.851501 8.092643 7.209154 7.698522 35 C 7.126484 8.363123 8.588633 7.654106 8.115384 36 O 6.634400 7.758896 7.802711 6.749108 7.096995 37 H 6.987592 8.289126 8.659806 7.842988 8.407698 38 H 8.214485 9.437806 9.618730 8.634385 9.030640 39 H 5.766397 7.020094 7.397452 6.651374 7.263770 40 H 7.491284 8.699530 8.977629 8.130194 8.616611 41 H 6.278403 7.028310 6.615222 5.325146 5.314186 42 H 6.273146 6.943079 6.458291 5.155499 5.080054 43 H 4.130681 5.074401 5.032451 4.042938 4.502856 44 H 4.141168 5.157594 5.163010 4.169478 4.655415 11 12 13 14 15 11 H 0.000000 12 H 2.483561 0.000000 13 H 4.286071 2.479124 0.000000 14 H 4.940916 4.276019 2.447401 0.000000 15 C 5.059758 6.113551 5.634931 3.853807 0.000000 16 C 5.620144 7.089967 6.900087 5.184673 1.394133 17 C 6.426501 7.970250 7.879101 6.252479 2.421023 18 C 6.720596 8.005536 7.804197 6.280816 2.806705 19 C 6.259100 7.155336 6.711169 5.234145 2.424093 20 C 5.427606 6.160597 5.531346 3.899688 1.397512 21 H 5.385607 5.668665 4.743447 3.180316 2.153347 22 H 6.798547 7.456619 6.933545 5.628124 3.401377 23 H 7.542103 8.863743 8.737787 7.290808 3.890163 24 H 7.073344 8.810601 8.860375 7.249816 3.397583 25 H 5.726664 7.353930 7.266692 5.556842 2.142594 26 C 5.953407 6.240826 4.926238 2.556558 2.531451 27 C 7.219668 7.728382 6.443843 4.041412 3.031289 28 C 8.501468 8.713589 7.097012 4.670824 4.476228 29 C 9.719101 10.131042 8.605305 6.173579 5.381653 30 H 10.628353 10.873218 9.181535 6.779707 6.368370 31 H 9.862576 10.415931 8.990280 6.544355 5.182187 32 H 9.743842 10.313693 8.942639 6.556943 5.607962 33 O 8.600957 8.598292 6.875169 4.607539 5.303020 34 C 9.125384 8.739572 6.717536 4.611422 6.098654 35 C 9.633814 9.271510 7.195134 5.000180 6.060545 36 O 8.808238 8.737336 6.888962 4.520321 4.794186 37 H 9.727571 9.132074 6.921065 4.912889 6.392961 38 H 10.651380 10.356914 8.289867 6.085698 6.854777 39 H 8.448549 7.851423 5.746622 3.810385 5.951303 40 H 9.999537 9.548911 7.500406 5.536870 7.126473 41 H 7.455160 8.099735 6.914585 4.546514 2.717752 42 H 7.256793 8.013414 6.958830 4.662955 3.295130 43 H 6.018297 6.078845 4.631278 2.367403 3.462893 44 H 6.175259 6.165917 4.599350 2.195465 2.792605 16 17 18 19 20 16 C 0.000000 17 C 1.393752 0.000000 18 C 2.415855 1.389389 0.000000 19 C 2.778056 2.400998 1.392508 0.000000 20 C 2.400344 2.771537 2.411302 1.389262 0.000000 21 H 3.386262 3.855312 3.387931 2.139091 1.083863 22 H 3.861680 3.386084 2.151488 1.083665 2.143597 23 H 3.399162 2.151328 1.083468 2.152601 3.394021 24 H 2.145505 1.083872 2.148193 3.386364 3.855374 25 H 1.080606 2.149042 3.393356 3.858656 3.380645 26 C 3.565496 4.725771 5.076325 4.407863 3.134964 27 C 3.597727 4.609917 5.089051 4.700975 3.716143 28 C 5.074332 5.973971 6.327048 5.854507 4.936082 29 C 5.647766 6.372119 6.816586 6.593865 5.899217 30 H 6.703679 7.391875 7.749897 7.458210 6.779387 31 H 5.299446 5.809988 6.184398 6.078566 5.594261 32 H 5.706672 6.513365 7.159987 7.078807 6.346805 33 O 5.991905 7.063084 7.500820 6.961353 5.875224 34 C 6.982746 8.003696 8.245673 7.510232 6.415027 35 C 6.940756 7.749342 7.787079 7.010441 6.108159 36 O 5.605664 6.349606 6.393855 5.690658 4.849535 37 H 7.404217 8.158469 8.031398 7.106093 6.228982 38 H 7.605573 8.336719 8.393152 7.715857 6.922639 39 H 6.982682 8.064706 8.258158 7.405530 6.213706 40 H 7.954776 8.993535 9.285631 8.585974 7.494871 41 H 3.126661 3.879836 4.241837 3.942204 3.205117 42 H 3.521750 4.622140 5.373833 5.224846 4.284397 43 H 4.455031 5.701830 6.122197 5.441298 4.119800 44 H 4.016696 4.984802 5.034032 4.118209 2.874537 21 22 23 24 25 21 H 0.000000 22 H 2.455136 0.000000 23 H 4.281700 2.482702 0.000000 24 H 4.939162 4.286533 2.481045 0.000000 25 H 4.281280 4.942280 4.289905 2.467845 0.000000 26 C 3.035547 5.116130 6.121471 5.599378 3.781183 27 C 3.898323 5.460933 6.049140 5.319504 3.685398 28 C 4.925925 6.461162 7.211640 6.652247 5.161820 29 C 6.072972 7.222747 7.582438 6.856602 5.621957 30 H 6.850921 7.997545 8.477691 7.885157 6.708632 31 H 5.887159 6.678240 6.849479 6.235094 5.370716 32 H 6.619308 7.818314 7.948871 6.883554 5.473087 33 O 5.733255 7.581399 8.448811 7.746458 5.936128 34 C 6.046225 7.967746 9.172817 8.782579 7.071970 35 C 5.722731 7.324236 8.610170 8.549493 7.212696 36 O 4.610057 6.074353 7.214553 7.144533 5.938480 37 H 5.679719 7.274372 8.825609 9.031909 7.793203 38 H 6.621018 8.020215 9.153091 9.060411 7.837092 39 H 5.711617 7.829175 9.225054 8.915544 7.114563 40 H 7.134801 9.048871 10.206412 9.728885 7.965750 41 H 3.560206 4.686214 5.131469 4.591128 3.424705 42 H 4.636271 6.104662 6.330611 5.163413 3.287181 43 H 3.898572 6.125406 7.179846 6.534358 4.500361 44 H 2.456327 4.626350 6.028576 5.956567 4.473451 26 27 28 29 30 26 C 0.000000 27 C 1.527046 0.000000 28 C 2.570066 1.522971 0.000000 29 C 3.909719 2.520745 1.527074 0.000000 30 H 4.727479 3.469573 2.168874 1.090521 0.000000 31 H 4.197485 2.732818 2.165670 1.091419 1.772629 32 H 4.202135 2.804586 2.155624 1.090637 1.766198 33 O 2.974885 2.455697 1.451524 2.412126 2.687617 34 C 3.662056 3.488777 2.345973 3.332847 3.233829 35 C 3.938990 3.564997 2.292312 3.097363 2.854075 36 O 2.971578 2.403195 1.425317 2.439030 2.664451 37 H 4.360470 4.272979 3.209709 4.112424 3.870256 38 H 4.838620 4.194138 2.750419 2.999183 2.389493 39 H 3.459907 3.751445 2.975431 4.216245 4.260803 40 H 4.671860 4.413817 3.173882 3.820734 3.477806 41 H 2.156414 1.093174 2.118160 2.736495 3.704478 42 H 2.159437 1.091326 2.134042 2.679963 3.709855 43 H 1.092187 2.150788 2.774143 4.172741 4.873402 44 H 1.091504 2.146013 2.833091 4.248833 4.934268 31 32 33 34 35 31 H 0.000000 32 H 1.775745 0.000000 33 O 3.367406 2.633452 0.000000 34 C 4.219847 3.811506 1.428531 0.000000 35 C 3.697089 3.941284 2.322246 1.523754 0.000000 36 O 2.767468 3.368686 2.286845 2.301406 1.424965 37 H 4.586444 4.999997 3.249984 2.208096 1.088754 38 H 3.576730 3.858351 2.831422 2.178044 1.096268 39 H 5.037661 4.662246 2.072786 1.094704 2.176376 40 H 4.799328 4.161107 2.065218 1.091261 2.198728 41 H 2.497784 3.172898 3.370247 4.274606 3.992077 42 H 2.944810 2.519630 2.754304 4.042608 4.362366 43 H 4.703654 4.344850 2.601904 3.211943 3.890346 44 H 4.451069 4.774442 3.348248 3.648976 3.620299 36 37 38 39 40 36 O 0.000000 37 H 2.049345 0.000000 38 H 2.083025 1.779778 0.000000 39 H 2.804212 2.425463 3.055958 0.000000 40 H 3.232711 2.815893 2.414944 1.780513 0.000000 41 H 2.624791 4.609669 4.526108 4.584489 5.222248 42 H 3.333749 5.180407 4.877884 4.357408 4.818832 43 H 3.278462 4.327736 4.823689 2.838171 4.119183 44 H 2.673710 3.791547 4.599079 3.342925 4.726770 41 42 43 44 41 H 0.000000 42 H 1.752799 0.000000 43 H 3.053356 2.537998 0.000000 44 H 2.459313 3.051197 1.759560 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.798065 -0.062546 -0.638700 2 8 0 0.805156 0.058138 -2.076756 3 1 0 0.844965 -0.831658 -2.444786 4 6 0 1.850628 -1.112739 -0.240698 5 6 0 1.583498 -2.198970 0.593371 6 6 0 2.579379 -3.125370 0.900918 7 6 0 3.857366 -2.982057 0.377520 8 6 0 4.136584 -1.901658 -0.456437 9 6 0 3.144946 -0.978112 -0.757662 10 1 0 3.370446 -0.137767 -1.402457 11 1 0 5.131025 -1.775617 -0.868230 12 1 0 4.630489 -3.702382 0.616735 13 1 0 2.348916 -3.960926 1.551419 14 1 0 0.597850 -2.337335 1.015236 15 6 0 1.198128 1.308524 -0.079849 16 6 0 1.382030 2.411155 -0.912910 17 6 0 1.725328 3.652330 -0.379828 18 6 0 1.888128 3.809474 0.991013 19 6 0 1.703814 2.713361 1.829848 20 6 0 1.363461 1.476012 1.297704 21 1 0 1.233261 0.630972 1.963823 22 1 0 1.830599 2.820277 2.900746 23 1 0 2.159808 4.773572 1.404060 24 1 0 1.866836 4.497049 -1.044059 25 1 0 1.260413 2.295751 -1.980431 26 6 0 -0.629687 -0.439978 -0.180247 27 6 0 -1.692867 0.567893 -0.611196 28 6 0 -3.125069 0.166238 -0.284225 29 6 0 -4.128679 1.176956 -0.834836 30 1 0 -5.143041 0.923891 -0.524570 31 1 0 -3.894511 2.181345 -0.477679 32 1 0 -4.095852 1.172345 -1.924970 33 8 0 -3.446105 -1.136578 -0.837876 34 6 0 -3.928376 -1.982371 0.207470 35 6 0 -4.212926 -1.016114 1.350800 36 8 0 -3.258617 0.018182 1.127077 37 1 0 -4.044881 -1.432237 2.342761 38 1 0 -5.233984 -0.620805 1.296232 39 1 0 -3.156638 -2.708802 0.481504 40 1 0 -4.814327 -2.516847 -0.139341 41 1 0 -1.510493 1.527431 -0.120223 42 1 0 -1.623969 0.746901 -1.685534 43 1 0 -0.870689 -1.419509 -0.598947 44 1 0 -0.652210 -0.535762 0.906813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3563096 0.2030559 0.1527606 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.1397100946 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.11D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.45D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000743 -0.000457 -0.002576 Ang= 0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.211605050 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044884 -0.000416136 0.000122273 2 8 0.000384106 -0.000430834 -0.000422723 3 1 -0.000420310 0.000732031 0.000094726 4 6 0.000021727 0.000207104 0.000177789 5 6 -0.000127008 -0.000735201 0.000208959 6 6 0.000006620 -0.000353149 0.000173162 7 6 -0.000339329 0.000219588 -0.000085358 8 6 -0.000528941 0.000198111 -0.000117050 9 6 0.000648469 -0.000021190 -0.000012264 10 1 -0.000066771 0.000000325 -0.000012572 11 1 0.000049587 -0.000038696 0.000025228 12 1 0.000074265 0.000025760 0.000001856 13 1 0.000034284 0.000060932 -0.000031000 14 1 -0.000233716 0.000305346 0.000001390 15 6 -0.000396696 0.000056826 -0.000150212 16 6 0.000222367 -0.000545030 -0.000419369 17 6 0.000368134 0.000191102 -0.000223700 18 6 0.000215558 0.000283522 0.000162461 19 6 0.000107958 0.000067417 0.000356681 20 6 -0.000359629 0.000014144 0.000173802 21 1 0.000226091 -0.000146068 -0.000020084 22 1 -0.000019856 -0.000014294 -0.000060144 23 1 -0.000167863 0.000018789 -0.000015978 24 1 -0.000071886 -0.000067358 -0.000009699 25 1 0.000000518 0.000179428 0.000046758 26 6 -0.000298409 0.000330961 -0.000727685 27 6 0.000485615 -0.002417834 -0.000485414 28 6 0.001027821 0.005198666 0.001909266 29 6 -0.000128262 -0.000335899 -0.000350426 30 1 0.000194623 0.000291697 -0.000109861 31 1 0.000135581 -0.000085475 -0.000089690 32 1 -0.000088979 -0.000135658 0.000119335 33 8 -0.001214663 -0.002129217 -0.001467581 34 6 0.000932964 -0.001820860 0.000478525 35 6 -0.002173025 -0.001068706 0.001214637 36 8 0.000073855 0.000521676 -0.001369017 37 1 0.000639091 -0.000307337 -0.000125564 38 1 0.000073856 0.000186162 -0.000475218 39 1 0.000663178 0.000091563 0.000010119 40 1 -0.000359317 0.000031298 0.000287434 41 1 -0.000384609 0.000169047 0.000541707 42 1 0.000440402 0.000661330 0.000255269 43 1 0.000275818 0.000929106 0.000334294 44 1 0.000121666 0.000097011 0.000084941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005198666 RMS 0.000727592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003429438 RMS 0.000456915 Search for a local minimum. Step number 11 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -2.22D-04 DEPred=-1.51D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.4000D+00 8.9791D-01 Trust test= 1.47D+00 RLast= 2.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00238 0.00256 0.00396 0.00442 Eigenvalues --- 0.00542 0.00719 0.01058 0.01713 0.01807 Eigenvalues --- 0.01838 0.02795 0.02800 0.02821 0.02821 Eigenvalues --- 0.02825 0.02830 0.02844 0.02846 0.02857 Eigenvalues --- 0.02864 0.02865 0.02866 0.02866 0.02870 Eigenvalues --- 0.02874 0.02883 0.03543 0.03917 0.04748 Eigenvalues --- 0.04896 0.05072 0.05138 0.05261 0.05505 Eigenvalues --- 0.05612 0.05621 0.05705 0.06119 0.07107 Eigenvalues --- 0.08370 0.08432 0.08797 0.09145 0.09889 Eigenvalues --- 0.10548 0.11055 0.11220 0.12151 0.12322 Eigenvalues --- 0.12994 0.14834 0.15956 0.15976 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16068 Eigenvalues --- 0.16118 0.17299 0.18087 0.20037 0.21974 Eigenvalues --- 0.21999 0.22000 0.22002 0.22039 0.22325 Eigenvalues --- 0.23478 0.23530 0.25002 0.25200 0.27861 Eigenvalues --- 0.28069 0.28781 0.29018 0.29293 0.29724 Eigenvalues --- 0.29990 0.31705 0.31855 0.31927 0.31998 Eigenvalues --- 0.32050 0.32106 0.32169 0.32225 0.32302 Eigenvalues --- 0.32525 0.33151 0.33195 0.33214 0.33231 Eigenvalues --- 0.33295 0.33310 0.33337 0.33350 0.33427 Eigenvalues --- 0.33494 0.34163 0.37435 0.38551 0.41239 Eigenvalues --- 0.42518 0.43108 0.49333 0.50283 0.50308 Eigenvalues --- 0.50509 0.50860 0.54502 0.55858 0.56128 Eigenvalues --- 0.56465 0.56602 0.56681 0.57013 0.57067 Eigenvalues --- 0.59747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-3.46183829D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.35439 -1.87478 -0.18679 0.85447 -0.24445 RFO-DIIS coefs: -0.11470 0.21185 Iteration 1 RMS(Cart)= 0.03362116 RMS(Int)= 0.00057086 Iteration 2 RMS(Cart)= 0.00070570 RMS(Int)= 0.00033438 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00033438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72712 -0.00035 -0.00197 0.00023 -0.00174 2.72538 R2 2.90870 -0.00052 0.00045 -0.00070 -0.00025 2.90845 R3 2.89825 -0.00002 -0.00066 0.00061 -0.00005 2.89820 R4 2.92212 -0.00001 0.00297 -0.00321 -0.00024 2.92188 R5 1.82118 0.00017 0.00068 0.00011 0.00079 1.82197 R6 2.63678 -0.00068 -0.00046 -0.00050 -0.00096 2.63581 R7 2.64605 -0.00003 0.00020 -0.00007 0.00013 2.64618 R8 2.63519 -0.00021 -0.00001 -0.00014 -0.00015 2.63504 R9 2.04284 0.00036 0.00056 0.00028 0.00084 2.04368 R10 2.62375 -0.00042 -0.00055 -0.00013 -0.00068 2.62307 R11 2.04791 0.00008 0.00040 -0.00011 0.00029 2.04820 R12 2.63256 -0.00008 -0.00005 0.00002 -0.00003 2.63254 R13 2.04738 0.00007 0.00036 -0.00010 0.00026 2.04764 R14 2.62326 -0.00048 -0.00040 -0.00025 -0.00065 2.62261 R15 2.04787 0.00006 0.00031 -0.00005 0.00027 2.04813 R16 2.04649 0.00002 0.00014 -0.00007 0.00007 2.04655 R17 2.63453 -0.00027 0.00017 -0.00016 0.00001 2.63454 R18 2.64091 -0.00029 -0.00063 0.00016 -0.00047 2.64045 R19 2.63381 -0.00030 -0.00060 -0.00003 -0.00063 2.63318 R20 2.04205 0.00007 0.00061 -0.00030 0.00031 2.04236 R21 2.62557 -0.00033 0.00004 -0.00024 -0.00020 2.62537 R22 2.04822 0.00008 0.00034 -0.00007 0.00027 2.04849 R23 2.63146 -0.00031 -0.00057 -0.00003 -0.00060 2.63086 R24 2.04746 0.00007 0.00032 -0.00005 0.00027 2.04773 R25 2.62532 -0.00037 0.00004 -0.00028 -0.00024 2.62509 R26 2.04783 0.00006 0.00033 -0.00009 0.00023 2.04806 R27 2.04820 0.00004 0.00010 -0.00001 0.00009 2.04829 R28 2.88570 -0.00029 0.00038 -0.00124 -0.00086 2.88484 R29 2.06393 0.00098 0.00169 0.00040 0.00209 2.06602 R30 2.06264 -0.00006 -0.00052 0.00017 -0.00036 2.06229 R31 2.87800 0.00048 0.00426 0.00137 0.00563 2.88363 R32 2.06580 -0.00019 -0.00066 0.00002 -0.00064 2.06516 R33 2.06231 0.00006 0.00032 0.00026 0.00058 2.06289 R34 2.88575 -0.00025 0.00107 -0.00270 -0.00163 2.88412 R35 2.74298 -0.00343 -0.00399 -0.00508 -0.00847 2.73451 R36 2.69346 0.00047 0.00248 0.00060 0.00360 2.69706 R37 2.06079 0.00019 0.00028 0.00018 0.00046 2.06124 R38 2.06248 0.00003 0.00005 -0.00009 -0.00004 2.06244 R39 2.06101 0.00013 0.00046 -0.00001 0.00046 2.06146 R40 2.69953 -0.00137 -0.00276 -0.00154 -0.00445 2.69508 R41 2.87948 0.00051 0.00095 0.00180 0.00207 2.88155 R42 2.06869 0.00064 0.00034 0.00064 0.00097 2.06966 R43 2.06218 0.00020 0.00102 -0.00030 0.00072 2.06291 R44 2.69279 -0.00160 0.00005 -0.00208 -0.00227 2.69052 R45 2.05745 0.00033 0.00198 -0.00043 0.00155 2.05900 R46 2.07165 0.00000 -0.00089 0.00046 -0.00043 2.07122 A1 1.88742 0.00028 -0.00087 0.00317 0.00238 1.88980 A2 1.86195 0.00018 -0.00006 0.00474 0.00468 1.86664 A3 1.89693 -0.00025 -0.00176 -0.00125 -0.00301 1.89393 A4 1.91490 -0.00018 0.00151 -0.00219 -0.00066 1.91424 A5 1.96947 -0.00041 0.00007 -0.00342 -0.00332 1.96615 A6 1.92946 0.00041 0.00092 -0.00048 0.00039 1.92985 A7 1.87919 0.00001 -0.00108 0.00170 0.00063 1.87982 A8 2.15891 -0.00074 0.00064 -0.00183 -0.00120 2.15772 A9 2.06127 0.00063 0.00008 0.00144 0.00152 2.06278 A10 2.06293 0.00011 -0.00071 0.00045 -0.00026 2.06267 A11 2.10863 0.00004 0.00062 -0.00007 0.00055 2.10918 A12 2.10304 -0.00012 0.00010 -0.00031 -0.00021 2.10283 A13 2.07151 0.00007 -0.00073 0.00039 -0.00034 2.07117 A14 2.10092 -0.00005 -0.00013 -0.00011 -0.00023 2.10069 A15 2.08601 0.00002 0.00022 -0.00010 0.00012 2.08613 A16 2.09625 0.00003 -0.00009 0.00020 0.00011 2.09637 A17 2.08312 0.00001 -0.00020 -0.00001 -0.00021 2.08292 A18 2.10014 -0.00002 -0.00019 0.00018 -0.00001 2.10013 A19 2.09992 0.00002 0.00039 -0.00017 0.00022 2.10014 A20 2.09750 0.00003 0.00017 0.00020 0.00037 2.09787 A21 2.09625 -0.00003 -0.00019 -0.00013 -0.00032 2.09593 A22 2.08942 0.00000 0.00002 -0.00008 -0.00005 2.08937 A23 2.11325 -0.00015 0.00024 -0.00047 -0.00023 2.11302 A24 2.07934 0.00001 -0.00076 0.00033 -0.00042 2.07892 A25 2.09060 0.00013 0.00049 0.00014 0.00064 2.09124 A26 2.12201 0.00043 -0.00017 0.00090 0.00075 2.12276 A27 2.09114 -0.00041 0.00001 -0.00060 -0.00057 2.09057 A28 2.06988 -0.00002 0.00010 -0.00022 -0.00012 2.06976 A29 2.10397 -0.00003 -0.00007 0.00006 -0.00002 2.10395 A30 2.08403 -0.00013 -0.00052 -0.00047 -0.00098 2.08305 A31 2.09517 0.00016 0.00056 0.00043 0.00101 2.09618 A32 2.10245 0.00001 -0.00010 0.00010 -0.00000 2.10244 A33 2.08495 0.00006 0.00048 0.00001 0.00049 2.08544 A34 2.09579 -0.00007 -0.00038 -0.00011 -0.00049 2.09530 A35 2.08267 0.00002 0.00022 -0.00009 0.00013 2.08280 A36 2.10152 -0.00004 -0.00049 0.00006 -0.00042 2.10110 A37 2.09898 0.00003 0.00027 0.00003 0.00030 2.09928 A38 2.09759 -0.00002 -0.00015 0.00001 -0.00014 2.09745 A39 2.09688 -0.00001 0.00008 -0.00008 0.00000 2.09688 A40 2.08870 0.00003 0.00006 0.00007 0.00014 2.08884 A41 2.10982 0.00003 0.00002 0.00014 0.00015 2.10996 A42 2.09226 0.00002 -0.00004 0.00025 0.00022 2.09248 A43 2.08108 -0.00005 0.00000 -0.00040 -0.00040 2.08068 A44 1.98022 0.00048 0.00429 -0.00268 0.00161 1.98183 A45 1.88493 0.00007 -0.00142 0.00050 -0.00091 1.88401 A46 1.91319 -0.00018 -0.00210 0.00150 -0.00060 1.91260 A47 1.90722 -0.00054 -0.00230 0.00013 -0.00217 1.90505 A48 1.90140 0.00014 0.00229 0.00055 0.00285 1.90425 A49 1.87396 -0.00000 -0.00113 0.00014 -0.00098 1.87298 A50 2.00433 -0.00290 0.00005 -0.00662 -0.00650 1.99783 A51 1.91392 0.00125 0.00462 0.00229 0.00688 1.92080 A52 1.91997 0.00065 -0.00377 0.00160 -0.00202 1.91796 A53 1.86707 0.00084 0.00173 0.00324 0.00492 1.87198 A54 1.89018 0.00065 -0.00336 -0.00118 -0.00441 1.88577 A55 1.86254 -0.00035 0.00051 0.00121 0.00171 1.86425 A56 1.94559 0.00116 0.00097 0.00100 0.00237 1.94796 A57 1.94208 -0.00155 -0.00175 -0.00163 -0.00378 1.93830 A58 1.90508 -0.00044 0.00278 -0.00265 -0.00021 1.90487 A59 1.88722 0.00050 -0.00004 0.00220 0.00178 1.88900 A60 1.94356 -0.00056 -0.00184 -0.00285 -0.00512 1.93844 A61 1.83767 0.00083 -0.00039 0.00407 0.00497 1.84264 A62 1.93386 -0.00041 -0.00308 -0.00151 -0.00459 1.92927 A63 1.92846 -0.00022 -0.00089 -0.00129 -0.00218 1.92629 A64 1.91540 0.00023 0.00184 0.00078 0.00262 1.91801 A65 1.89655 0.00029 0.00095 0.00098 0.00194 1.89848 A66 1.88746 0.00012 0.00177 0.00056 0.00233 1.88979 A67 1.90130 0.00000 -0.00053 0.00055 0.00002 1.90132 A68 1.90389 0.00000 0.00153 -0.00120 0.00364 1.90753 A69 1.80973 -0.00002 0.00055 -0.00089 0.00071 1.81043 A70 1.91566 0.00012 0.00419 -0.00058 0.00330 1.91896 A71 1.90870 -0.00028 -0.00317 -0.00106 -0.00462 1.90408 A72 1.94402 0.00031 0.00074 0.00165 0.00211 1.94613 A73 1.97952 -0.00016 -0.00099 -0.00010 -0.00124 1.97828 A74 1.90380 0.00003 -0.00112 0.00080 -0.00021 1.90359 A75 1.78995 -0.00045 0.00170 0.00165 0.00398 1.79393 A76 1.99593 -0.00030 -0.00573 -0.00162 -0.00777 1.98816 A77 1.94469 0.00047 0.00407 0.00125 0.00545 1.95015 A78 1.89346 -0.00017 -0.00174 -0.00213 -0.00410 1.88936 A79 1.93287 0.00045 0.00159 0.00056 0.00193 1.93480 A80 1.90385 -0.00001 0.00018 0.00028 0.00054 1.90439 A81 1.86879 -0.00077 0.00916 -0.00479 0.00705 1.87584 D1 0.76376 0.00031 0.03340 0.00205 0.03545 0.79921 D2 2.82246 0.00034 0.03484 0.00363 0.03841 2.86088 D3 -1.37991 0.00079 0.03479 0.00503 0.03987 -1.34005 D4 -2.23756 0.00018 -0.02254 0.00314 -0.01940 -2.25696 D5 0.89071 0.00024 -0.01982 0.00842 -0.01140 0.87931 D6 2.02112 -0.00010 -0.02286 -0.00310 -0.02597 1.99516 D7 -1.13380 -0.00003 -0.02014 0.00218 -0.01797 -1.15176 D8 -0.13871 -0.00021 -0.02523 0.00160 -0.02363 -0.16234 D9 2.98956 -0.00014 -0.02251 0.00687 -0.01563 2.97393 D10 0.09211 -0.00021 0.00007 -0.00248 -0.00239 0.08972 D11 -3.06879 -0.00012 -0.00115 0.00275 0.00161 -3.06718 D12 2.13267 0.00013 -0.00006 0.00276 0.00269 2.13536 D13 -1.02823 0.00022 -0.00128 0.00799 0.00669 -1.02154 D14 -1.96745 -0.00024 0.00175 -0.00350 -0.00174 -1.96919 D15 1.15484 -0.00014 0.00053 0.00173 0.00226 1.15710 D16 -1.01224 0.00026 0.01757 -0.00189 0.01567 -0.99657 D17 1.10465 -0.00006 0.01643 -0.00311 0.01332 1.11797 D18 3.14114 -0.00012 0.01317 -0.00185 0.01131 -3.13073 D19 -3.10563 0.00033 0.01968 -0.00287 0.01682 -3.08881 D20 -0.98874 0.00001 0.01853 -0.00408 0.01446 -0.97427 D21 1.04776 -0.00005 0.01527 -0.00282 0.01246 1.06022 D22 1.02578 0.00056 0.01696 0.00283 0.01978 1.04557 D23 -3.14051 0.00024 0.01581 0.00162 0.01743 -3.12308 D24 -1.10401 0.00018 0.01255 0.00288 0.01542 -1.08859 D25 3.12659 0.00007 0.00266 0.00320 0.00584 3.13243 D26 -0.01637 0.00011 0.00239 0.00489 0.00726 -0.00911 D27 -0.00166 -0.00000 -0.00009 -0.00208 -0.00217 -0.00383 D28 3.13856 0.00004 -0.00036 -0.00039 -0.00075 3.13781 D29 -3.12349 -0.00008 -0.00277 -0.00322 -0.00601 -3.12950 D30 0.01817 -0.00003 -0.00238 -0.00267 -0.00508 0.01309 D31 0.00552 -0.00002 -0.00020 0.00174 0.00154 0.00707 D32 -3.13600 0.00002 0.00019 0.00229 0.00247 -3.13353 D33 -0.00218 0.00001 0.00016 0.00105 0.00120 -0.00098 D34 3.14103 0.00002 0.00039 0.00111 0.00150 -3.14066 D35 3.14076 -0.00003 0.00042 -0.00061 -0.00019 3.14057 D36 0.00078 -0.00002 0.00066 -0.00055 0.00011 0.00089 D37 0.00222 -0.00000 0.00007 0.00038 0.00045 0.00267 D38 -3.14131 0.00001 0.00036 0.00005 0.00042 -3.14089 D39 -3.14099 -0.00002 -0.00017 0.00032 0.00015 -3.14084 D40 -0.00134 -0.00000 0.00013 -0.00001 0.00012 -0.00123 D41 0.00160 -0.00001 -0.00035 -0.00072 -0.00108 0.00053 D42 3.13698 0.00000 0.00000 -0.00060 -0.00061 3.13637 D43 -3.13805 -0.00003 -0.00065 -0.00040 -0.00104 -3.13909 D44 -0.00268 -0.00001 -0.00030 -0.00028 -0.00058 -0.00325 D45 -0.00556 0.00003 0.00042 -0.00035 0.00007 -0.00549 D46 3.13597 -0.00002 0.00005 -0.00090 -0.00087 3.13510 D47 -3.14096 0.00001 0.00007 -0.00047 -0.00040 -3.14136 D48 0.00057 -0.00003 -0.00030 -0.00102 -0.00134 -0.00077 D49 3.12407 -0.00000 -0.00393 0.00376 -0.00017 3.12390 D50 -0.02228 0.00009 -0.00433 0.00683 0.00251 -0.01977 D51 0.00156 -0.00009 -0.00272 -0.00140 -0.00413 -0.00257 D52 3.13839 -0.00001 -0.00312 0.00167 -0.00144 3.13694 D53 -3.12284 -0.00000 0.00461 -0.00362 0.00099 -3.12185 D54 0.02720 0.00008 0.00682 -0.00230 0.00452 0.03172 D55 0.00002 0.00010 0.00342 0.00146 0.00488 0.00490 D56 -3.13312 0.00018 0.00563 0.00278 0.00841 -3.12471 D57 -0.00116 0.00000 -0.00030 0.00018 -0.00012 -0.00128 D58 3.13848 0.00008 0.00199 0.00073 0.00272 3.14119 D59 -3.13796 -0.00008 0.00009 -0.00291 -0.00282 -3.14078 D60 0.00168 -0.00001 0.00237 -0.00236 0.00002 0.00170 D61 -0.00084 0.00008 0.00267 0.00100 0.00368 0.00284 D62 3.13629 0.00009 0.00237 0.00155 0.00392 3.14020 D63 -3.14046 0.00001 0.00037 0.00045 0.00083 -3.13964 D64 -0.00334 0.00002 0.00007 0.00099 0.00106 -0.00227 D65 0.00241 -0.00008 -0.00199 -0.00095 -0.00293 -0.00053 D66 3.13810 -0.00006 -0.00235 -0.00035 -0.00269 3.13540 D67 -3.13472 -0.00009 -0.00168 -0.00149 -0.00317 -3.13789 D68 0.00097 -0.00007 -0.00204 -0.00089 -0.00293 -0.00196 D69 -0.00202 -0.00001 -0.00108 -0.00030 -0.00138 -0.00339 D70 3.13118 -0.00009 -0.00327 -0.00160 -0.00488 3.12630 D71 -3.13773 -0.00003 -0.00072 -0.00089 -0.00162 -3.13935 D72 -0.00454 -0.00012 -0.00292 -0.00220 -0.00512 -0.00965 D73 3.05128 -0.00033 0.01802 -0.00668 0.01131 3.06259 D74 -1.12940 -0.00029 0.02365 -0.00532 0.01834 -1.11106 D75 0.91390 0.00041 0.02485 -0.00156 0.02331 0.93721 D76 0.94694 -0.00036 0.01861 -0.00564 0.01294 0.95988 D77 3.04944 -0.00032 0.02424 -0.00427 0.01998 3.06942 D78 -1.19044 0.00038 0.02545 -0.00052 0.02495 -1.16549 D79 -1.09556 -0.00014 0.01995 -0.00618 0.01374 -1.08183 D80 1.00694 -0.00009 0.02558 -0.00482 0.02077 1.02772 D81 3.05025 0.00061 0.02678 -0.00106 0.02574 3.07598 D82 -3.07093 0.00001 -0.01338 -0.00749 -0.02086 -3.09178 D83 -0.96263 0.00039 -0.01405 -0.00511 -0.01957 -0.98220 D84 1.05800 0.00024 -0.01362 -0.00268 -0.01581 1.04218 D85 1.08414 -0.00033 -0.02051 -0.00850 -0.02903 1.05511 D86 -3.09075 0.00004 -0.02118 -0.00613 -0.02774 -3.11849 D87 -1.07013 -0.00010 -0.02075 -0.00369 -0.02399 -1.09412 D88 -0.91757 -0.00067 -0.02032 -0.01095 -0.03133 -0.94889 D89 1.19073 -0.00029 -0.02099 -0.00858 -0.03004 1.16069 D90 -3.07183 -0.00044 -0.02056 -0.00615 -0.02628 -3.09811 D91 -3.05960 -0.00025 -0.02018 -0.00177 -0.02198 -3.08158 D92 -0.95658 -0.00030 -0.02156 -0.00239 -0.02398 -0.98057 D93 1.14039 -0.00029 -0.02160 -0.00202 -0.02366 1.11673 D94 1.08349 0.00060 -0.01864 -0.00187 -0.01999 1.06350 D95 -3.09668 0.00054 -0.02002 -0.00248 -0.02198 -3.11867 D96 -0.99971 0.00056 -0.02007 -0.00212 -0.02166 -1.02137 D97 -0.92738 -0.00039 -0.01722 -0.00651 -0.02421 -0.95158 D98 1.17564 -0.00044 -0.01859 -0.00712 -0.02621 1.14943 D99 -3.01057 -0.00043 -0.01864 -0.00675 -0.02588 -3.03646 D100 2.19138 -0.00082 -0.03905 0.00172 -0.03747 2.15391 D101 -1.94957 -0.00002 -0.03910 0.00341 -0.03573 -1.98529 D102 0.12965 0.00001 -0.04135 0.00333 -0.03818 0.09148 D103 -2.56822 0.00106 0.04748 -0.00188 0.04549 -2.52273 D104 1.55951 0.00027 0.04555 0.00063 0.04607 1.60558 D105 -0.48174 -0.00053 0.04672 -0.00289 0.04370 -0.43805 D106 0.24196 0.00027 0.01989 -0.00216 0.01765 0.25961 D107 -1.83664 -0.00013 0.01675 -0.00333 0.01320 -1.82344 D108 2.35863 -0.00006 0.01755 -0.00330 0.01429 2.37293 D109 -0.52173 -0.00064 0.01005 -0.00076 0.00914 -0.51258 D110 -2.56765 -0.00001 0.01383 0.00154 0.01533 -2.55232 D111 1.54655 -0.00015 0.01476 0.00141 0.01627 1.56283 D112 1.53730 -0.00037 0.01565 -0.00115 0.01447 1.55177 D113 -0.50862 0.00027 0.01943 0.00116 0.02066 -0.48796 D114 -2.67760 0.00013 0.02036 0.00103 0.02160 -2.65601 D115 -2.59013 -0.00021 0.01401 0.00112 0.01489 -2.57524 D116 1.64713 0.00042 0.01779 0.00343 0.02108 1.66821 D117 -0.52185 0.00029 0.01872 0.00330 0.02202 -0.49984 D118 0.62181 0.00016 -0.03516 0.00089 -0.03361 0.58820 D119 2.73947 -0.00051 -0.04167 -0.00109 -0.04237 2.69710 D120 -1.45479 -0.00035 -0.04155 -0.00175 -0.04312 -1.49791 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.180017 0.001800 NO RMS Displacement 0.033558 0.001200 NO Predicted change in Energy=-1.345794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076657 -0.154964 0.078248 2 8 0 -0.223632 -0.315169 1.503975 3 1 0 0.418652 0.262808 1.931746 4 6 0 1.424157 -0.197868 -0.260131 5 6 0 2.068568 0.764469 -1.037399 6 6 0 3.435195 0.674173 -1.299200 7 6 0 4.179571 -0.379462 -0.786857 8 6 0 3.547173 -1.348186 -0.010767 9 6 0 2.186150 -1.258368 0.245375 10 1 0 1.699618 -2.018138 0.844461 11 1 0 4.115801 -2.178658 0.391299 12 1 0 5.241648 -0.448771 -0.990087 13 1 0 3.914357 1.434423 -1.905153 14 1 0 1.515276 1.597333 -1.449448 15 6 0 -0.788822 -1.342583 -0.580919 16 6 0 -1.512008 -2.269107 0.168868 17 6 0 -2.167932 -3.328099 -0.455570 18 6 0 -2.112097 -3.475498 -1.835885 19 6 0 -1.390378 -2.555466 -2.591438 20 6 0 -0.734422 -1.501517 -1.968049 21 1 0 -0.165230 -0.802495 -2.569921 22 1 0 -1.333338 -2.661234 -3.668542 23 1 0 -2.621588 -4.300237 -2.320069 24 1 0 -2.725017 -4.038771 0.144170 25 1 0 -1.558674 -2.160419 1.243148 26 6 0 -0.742978 1.176932 -0.337426 27 6 0 -2.215403 1.270740 0.054550 28 6 0 -2.865383 2.617780 -0.247988 29 6 0 -4.313338 2.663703 0.232266 30 1 0 -4.779049 3.609934 -0.046170 31 1 0 -4.886265 1.846711 -0.209805 32 1 0 -4.347126 2.572428 1.318796 33 8 0 -2.142938 3.698211 0.388147 34 6 0 -1.742957 4.644368 -0.601185 35 6 0 -2.584345 4.273627 -1.817650 36 8 0 -2.781450 2.873625 -1.649579 37 1 0 -2.079637 4.435332 -2.769643 38 1 0 -3.543180 4.804561 -1.825048 39 1 0 -0.672258 4.540081 -0.806694 40 1 0 -1.938482 5.652512 -0.230911 41 1 0 -2.792746 0.506667 -0.471906 42 1 0 -2.328914 1.072630 1.122039 43 1 0 -0.192270 1.992275 0.139251 44 1 0 -0.651431 1.310557 -1.416655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442208 0.000000 3 H 1.963497 0.964144 0.000000 4 C 1.539086 2.416824 2.455115 0.000000 5 C 2.586893 3.588646 3.433615 1.394813 0.000000 6 C 3.862375 4.714192 4.439343 2.425777 1.394404 7 C 4.349056 4.963894 4.684851 2.811178 2.414060 8 C 3.816261 4.192914 4.019490 2.427469 2.775528 9 C 2.523039 2.877628 2.877824 1.400296 2.398167 10 H 2.685825 2.652160 2.832980 2.146948 3.379412 11 H 4.665838 4.851940 4.690698 3.404825 3.859318 12 H 5.432498 6.008950 5.683726 3.894743 3.397444 13 H 4.731619 5.639696 5.321131 3.401700 2.146805 14 H 2.817561 3.924815 3.796843 2.155348 1.081470 15 C 1.533662 2.392029 3.216949 2.512082 3.579485 16 C 2.556961 2.694494 3.639476 3.618721 4.845430 17 C 3.837601 4.086302 5.028350 4.768611 5.919085 18 C 4.339685 4.970778 5.880022 5.072569 6.007733 19 C 3.823022 4.811718 5.628006 4.349123 5.039971 20 C 2.536374 3.704494 4.432925 3.045645 3.722573 21 H 2.727625 4.103355 4.662702 2.868249 3.129512 22 H 4.679645 5.787089 6.556121 5.028839 5.498301 23 H 5.423273 6.021152 6.938471 6.118892 7.020972 24 H 4.701289 4.687345 5.619757 5.668478 6.888082 25 H 2.752311 2.292447 3.202501 3.874111 5.187749 26 C 1.546194 2.426282 2.708164 2.567591 2.926581 27 C 2.570492 2.929691 3.387926 3.937288 4.449839 28 C 3.946078 4.318613 4.591517 5.131099 5.329335 29 C 5.090979 5.216955 5.571738 6.430388 6.778485 30 H 6.025149 6.209767 6.490879 7.281820 7.481247 31 H 5.217471 5.417649 5.936088 6.633571 7.087021 32 H 5.216755 5.037431 5.331294 6.593577 7.069759 33 O 4.383208 4.586505 4.554827 5.322017 5.326895 34 C 5.125599 5.597951 5.503305 5.796048 5.456337 35 C 5.430961 6.137035 6.258006 6.203888 5.879845 36 O 4.412894 5.162920 5.466526 5.389969 5.324094 37 H 5.761356 6.654008 6.764205 6.327777 5.803749 38 H 6.343201 6.950786 7.101911 7.221336 6.959486 39 H 4.814697 5.395731 5.194633 5.209784 4.671253 40 H 6.106451 6.446995 6.267541 6.747973 6.371800 41 H 2.849134 3.343630 4.018717 4.280595 4.900879 42 H 2.769323 2.550309 2.976669 4.196439 4.908766 43 H 2.151214 2.680999 2.564630 2.751194 2.829028 44 H 2.170910 3.369878 3.668058 2.814421 2.800079 6 7 8 9 10 6 C 0.000000 7 C 1.388070 0.000000 8 C 2.400528 1.393080 0.000000 9 C 2.771379 2.410749 1.387825 0.000000 10 H 3.854355 3.390668 2.143294 1.082990 0.000000 11 H 3.385211 2.151563 1.083826 2.142845 2.463547 12 H 2.149378 1.083565 2.153895 3.393801 4.286544 13 H 1.083861 2.147348 3.386213 3.855204 4.938180 14 H 2.135624 3.383077 3.856746 3.387850 4.285747 15 C 4.735562 5.065071 4.373323 3.088739 2.946255 16 C 5.940787 6.072746 5.145452 3.834556 3.291497 17 C 6.937213 7.006783 6.064679 4.871667 4.285326 18 C 6.948399 7.090203 6.315365 5.265190 4.882348 19 C 5.948664 6.246266 5.700596 4.745685 4.652118 20 C 4.750441 5.177021 4.710256 3.672616 3.755218 21 H 4.093695 4.715460 4.541914 3.696308 4.075960 22 H 6.283122 6.625916 6.238814 5.447346 5.475362 23 H 7.903895 7.998687 7.218109 6.240899 5.821946 24 H 7.889447 7.869606 6.826684 5.644505 4.914342 25 H 6.279902 6.341938 5.319933 3.979064 3.285675 26 C 4.316817 5.182262 4.988820 3.853587 4.191850 27 C 5.841044 6.657840 6.330112 5.080007 5.173787 28 C 6.676822 7.674974 7.543609 6.386385 6.597304 29 C 8.145145 9.079040 8.828473 7.591189 7.645264 30 H 8.812638 9.834672 9.690726 8.502903 8.627951 31 H 8.473980 9.352980 9.020524 7.737426 7.708592 32 H 8.427443 9.265635 8.913972 7.649243 7.606668 33 O 6.565632 7.614603 7.615945 6.582482 6.902906 34 C 6.562235 7.768505 8.015283 7.141207 7.637421 35 C 7.032761 8.274318 8.512645 7.590564 8.063838 36 O 6.603562 7.731926 7.782085 6.733592 7.087281 37 H 6.835341 8.141951 8.527688 7.726933 8.306130 38 H 8.126152 9.359103 9.561434 8.594823 9.009019 39 H 5.662065 6.909598 7.287578 6.549760 7.166753 40 H 7.402803 8.609550 8.896664 8.062238 8.557515 41 H 6.284880 7.035455 6.621759 5.330970 5.318721 42 H 6.264673 6.936342 6.455385 5.156345 5.085171 43 H 4.118864 5.059230 5.016435 4.029246 4.489986 44 H 4.137547 5.156685 5.164660 4.172959 4.660503 11 12 13 14 15 11 H 0.000000 12 H 2.483600 0.000000 13 H 4.285863 2.479005 0.000000 14 H 4.940565 4.275910 2.447406 0.000000 15 C 5.069473 6.110064 5.620075 3.834881 0.000000 16 C 5.632930 7.090041 6.889350 5.170373 1.394141 17 C 6.443889 7.967316 7.859844 6.230064 2.420730 18 C 6.740093 7.997125 7.773690 6.248262 2.806300 19 C 6.273493 7.140467 6.673111 5.195450 2.423869 20 C 5.435964 6.146389 5.498622 3.864319 1.397265 21 H 5.384224 5.644052 4.699866 3.136675 2.153297 22 H 6.812364 7.436367 6.886381 5.583401 3.401287 23 H 7.566045 8.856248 8.705002 7.256235 3.889909 24 H 7.093510 8.811492 8.845161 7.230862 3.397652 25 H 5.738087 7.359447 7.265587 5.551570 2.142137 26 C 5.949686 6.235754 4.920857 2.552066 2.531669 27 C 7.217749 7.723704 6.437483 4.035671 3.044407 28 C 8.494201 8.699334 7.078941 4.655641 4.484131 29 C 9.722353 10.123211 8.589217 6.159387 5.397575 30 H 10.621560 10.852577 9.152266 6.755611 6.382420 31 H 9.879379 10.414063 8.971908 6.525231 5.205609 32 H 9.749575 10.315191 8.940973 6.556046 5.621188 33 O 8.585419 8.580740 6.861107 4.601410 5.308703 34 C 9.047859 8.653092 6.633949 4.540931 6.062538 35 C 9.560512 9.177803 7.092381 4.909686 6.024551 36 O 8.789927 8.708808 6.853499 4.486739 4.784245 37 H 9.597910 8.979003 6.758754 4.766608 6.311974 38 H 10.598940 10.269755 8.184076 6.001280 6.849943 39 H 8.336795 7.739287 5.647014 3.722661 5.888149 40 H 9.918100 9.452844 7.406151 5.464225 7.097575 41 H 7.462179 8.107580 6.920994 4.550186 2.728978 42 H 7.255288 8.005570 6.947893 4.654638 3.332447 43 H 6.001640 6.063132 4.621165 2.365514 3.463495 44 H 6.178173 6.164867 4.593517 2.185849 2.785046 16 17 18 19 20 16 C 0.000000 17 C 1.393421 0.000000 18 C 2.415475 1.389286 0.000000 19 C 2.777785 2.400727 1.392192 0.000000 20 C 2.400053 2.771091 2.410820 1.389136 0.000000 21 H 3.386108 3.854864 3.387336 2.138775 1.083910 22 H 3.861529 3.385919 2.151307 1.083787 2.143670 23 H 3.398745 2.151096 1.083610 2.152614 3.393840 24 H 2.145626 1.084014 2.147922 3.386002 3.855074 25 H 1.080772 2.149492 3.393546 3.858554 3.380138 26 C 3.566922 4.726496 5.075921 4.408003 3.135777 27 C 3.610866 4.627288 5.109911 4.724592 3.737596 28 C 5.087933 5.990243 6.341679 5.867697 4.946536 29 C 5.673102 6.401373 6.841966 6.614887 5.916003 30 H 6.729259 7.424408 7.779399 7.481552 6.795554 31 H 5.335632 5.850504 6.218204 6.105126 5.616036 32 H 5.727189 6.535555 7.178076 7.094193 6.360190 33 O 6.004586 7.076830 7.510617 6.967980 5.879860 34 C 6.960062 7.985114 8.221494 7.478170 6.376313 35 C 6.921238 7.734009 7.763523 6.975730 6.066064 36 O 5.600529 6.345348 6.387026 5.683063 4.840828 37 H 7.342109 8.101456 7.965813 7.026954 6.139897 38 H 7.624837 8.361037 8.402826 7.706614 6.904795 39 H 6.929787 8.016769 8.208647 7.351721 6.152522 40 H 7.943158 8.986350 9.269662 8.558236 7.459728 41 H 3.123428 3.885369 4.263960 3.979410 3.241596 42 H 3.569744 4.677732 5.429713 5.275778 4.326347 43 H 4.461163 5.706438 6.122372 5.438205 4.115973 44 H 4.008550 4.973992 5.021516 4.107589 2.866825 21 22 23 24 25 21 H 0.000000 22 H 2.454864 0.000000 23 H 4.281393 2.482800 0.000000 24 H 4.938855 4.286159 2.480230 0.000000 25 H 4.280787 4.942296 4.290120 2.469072 0.000000 26 C 3.039071 5.116286 6.120411 5.600355 3.781731 27 C 3.922927 5.486335 6.069562 5.334664 3.690109 28 C 4.937659 6.474206 7.225781 6.669570 5.173216 29 C 6.088808 7.242352 7.607424 6.888664 5.646433 30 H 6.864850 8.020103 8.508587 7.921992 6.732765 31 H 5.905643 6.701323 6.882365 6.279745 5.407497 32 H 6.633285 7.832476 7.965698 6.907889 5.493726 33 O 5.737408 7.586483 8.458056 7.762682 5.949449 34 C 6.002787 7.933996 9.150547 8.770228 7.052705 35 C 5.673186 7.285816 8.588652 8.541925 7.198432 36 O 4.604942 6.066952 7.206900 7.141564 5.933350 37 H 5.580293 7.192095 8.763902 8.984278 7.738076 38 H 6.588206 8.001248 9.164700 9.096798 7.865306 39 H 5.648820 7.777284 9.178312 8.872129 7.062880 40 H 7.091015 9.016755 10.192567 9.730379 7.959836 41 H 3.608242 4.731168 5.152798 4.587499 3.402601 42 H 4.672064 6.154882 6.387602 5.219151 3.325739 43 H 3.892439 6.120170 7.179523 6.541281 4.508937 44 H 2.455891 4.616397 6.014872 5.945691 4.466018 26 27 28 29 30 26 C 0.000000 27 C 1.526591 0.000000 28 C 2.566836 1.525949 0.000000 29 C 3.909285 2.524532 1.526213 0.000000 30 H 4.721673 3.471923 2.164998 1.090764 0.000000 31 H 4.199014 2.745019 2.163324 1.091398 1.774042 32 H 4.204802 2.799456 2.156950 1.090880 1.768081 33 O 2.973751 2.451358 1.447041 2.409386 2.673108 34 C 3.618375 3.469086 2.343427 3.350303 3.255143 35 C 3.895024 3.557890 2.298836 3.127846 2.897473 36 O 2.959033 2.407011 1.427220 2.435588 2.665234 37 H 4.280129 4.243718 3.206187 4.139994 3.922424 38 H 4.818074 4.217081 2.780024 3.067402 2.473643 39 H 3.396466 3.716400 2.969376 4.225836 4.278937 40 H 4.633723 4.399784 3.173174 3.845445 3.503581 41 H 2.160761 1.092835 2.124197 2.731458 3.709032 42 H 2.157803 1.091634 2.133604 2.694652 3.715614 43 H 1.093291 2.149618 2.772498 4.176442 4.867211 44 H 1.091316 2.147565 2.824216 4.237865 4.919612 31 32 33 34 35 31 H 0.000000 32 H 1.775938 0.000000 33 O 3.363249 2.644228 0.000000 34 C 4.226163 3.842000 1.426175 0.000000 35 C 3.711323 3.979795 2.321956 1.524851 0.000000 36 O 2.749136 3.369468 2.289097 2.305023 1.423764 37 H 4.596835 5.032619 3.243299 2.204373 1.089574 38 H 3.627914 3.938592 2.843047 2.182729 1.096043 39 H 5.036703 4.679105 2.073472 1.095219 2.179245 40 H 4.813937 4.205957 2.060176 1.091644 2.199137 41 H 2.499448 3.144850 3.368664 4.270754 4.005551 42 H 2.985474 2.522159 2.732557 4.008761 4.353550 43 H 4.709206 4.357836 2.603320 3.160138 3.841360 44 H 4.435963 4.767931 3.344069 3.601488 3.560440 36 37 38 39 40 36 O 0.000000 37 H 2.045975 0.000000 38 H 2.083156 1.780603 0.000000 39 H 2.817130 2.417614 3.057644 0.000000 40 H 3.231939 2.818974 2.415647 1.781109 0.000000 41 H 2.643772 4.606791 4.567936 4.569133 5.221835 42 H 3.336201 5.149281 4.907858 4.299737 4.791475 43 H 3.268110 4.241738 4.795417 2.759803 4.072297 44 H 2.652247 3.692501 4.553796 3.286687 4.681352 41 42 43 44 41 H 0.000000 42 H 1.753885 0.000000 43 H 3.056636 2.525247 0.000000 44 H 2.474675 3.052134 1.759663 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.790893 -0.053912 -0.647467 2 8 0 0.794230 0.068832 -2.084438 3 1 0 0.791373 -0.821346 -2.454775 4 6 0 1.833409 -1.114529 -0.251189 5 6 0 1.561214 -2.184529 0.601168 6 6 0 2.547960 -3.119086 0.913097 7 6 0 3.822545 -2.999177 0.376634 8 6 0 4.107548 -1.933723 -0.474396 9 6 0 3.124982 -1.002627 -0.780476 10 1 0 3.354968 -0.173368 -1.437974 11 1 0 5.100061 -1.825702 -0.896210 12 1 0 4.588752 -3.726063 0.618867 13 1 0 2.312756 -3.942759 1.577174 14 1 0 0.577332 -2.304855 1.033692 15 6 0 1.201712 1.310880 -0.081171 16 6 0 1.394835 2.417065 -0.907420 17 6 0 1.747581 3.651910 -0.366724 18 6 0 1.910684 3.799416 1.005046 19 6 0 1.721459 2.699037 1.836646 20 6 0 1.372488 1.467610 1.296733 21 1 0 1.243030 0.617947 1.957167 22 1 0 1.850909 2.797979 2.908115 23 1 0 2.186275 4.759978 1.424071 24 1 0 1.893824 4.500538 -1.025154 25 1 0 1.270213 2.308672 -1.975497 26 6 0 -0.638832 -0.424048 -0.189644 27 6 0 -1.700689 0.577995 -0.635569 28 6 0 -3.132023 0.178229 -0.289172 29 6 0 -4.143002 1.188402 -0.824708 30 1 0 -5.153789 0.918660 -0.515979 31 1 0 -3.916205 2.188006 -0.449870 32 1 0 -4.110843 1.203408 -1.915011 33 8 0 -3.456187 -1.120982 -0.837710 34 6 0 -3.877826 -1.985278 0.215469 35 6 0 -4.152864 -1.034668 1.375584 36 8 0 -3.248857 0.036629 1.126193 37 1 0 -3.922968 -1.454321 2.354466 38 1 0 -5.189656 -0.679200 1.372002 39 1 0 -3.079870 -2.695006 0.458485 40 1 0 -4.760977 -2.538944 -0.108854 41 1 0 -1.515099 1.550995 -0.173926 42 1 0 -1.642554 0.724737 -1.715732 43 1 0 -0.879719 -1.408359 -0.600000 44 1 0 -0.663741 -0.510629 0.897947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3551592 0.2043078 0.1536006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1815.3417305311 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.11D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.49D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000822 -0.001297 0.001549 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.211843084 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082446 0.000714173 0.000016293 2 8 0.000524658 -0.001310170 -0.000169901 3 1 -0.000501470 0.000376781 -0.000179815 4 6 0.000055914 -0.000390905 0.000088962 5 6 -0.000090802 -0.000095268 0.000048882 6 6 0.000040073 -0.000107276 0.000060408 7 6 -0.000109548 0.000090915 -0.000070000 8 6 -0.000209376 0.000020482 0.000009018 9 6 0.000217300 0.000043310 0.000049343 10 1 -0.000021230 0.000046405 0.000033825 11 1 0.000000570 0.000018622 -0.000006253 12 1 -0.000019861 -0.000002019 0.000017801 13 1 -0.000018386 -0.000015728 0.000004866 14 1 -0.000019606 0.000049391 0.000069331 15 6 -0.000115982 -0.000082218 0.000454362 16 6 0.000217765 -0.000020463 -0.000114417 17 6 0.000007141 0.000059630 -0.000124388 18 6 0.000075094 0.000013259 0.000143872 19 6 0.000086016 0.000116881 0.000157479 20 6 -0.000126007 0.000071777 -0.000034364 21 1 0.000011764 -0.000046183 0.000004401 22 1 -0.000008050 0.000009030 0.000025482 23 1 -0.000029724 0.000040506 0.000010289 24 1 0.000034107 -0.000008484 -0.000014738 25 1 -0.000015919 0.000080196 0.000024237 26 6 -0.000090479 0.000353249 -0.000730144 27 6 -0.000069081 -0.000842384 -0.000145425 28 6 0.000589810 0.002902383 0.001139585 29 6 -0.000006472 -0.000251973 -0.000296015 30 1 0.000071798 0.000141072 -0.000047173 31 1 0.000052289 0.000017561 -0.000008770 32 1 -0.000109612 0.000019756 0.000032373 33 8 -0.000797188 -0.001803726 -0.000642242 34 6 0.000338644 -0.000777417 0.000172259 35 6 -0.001141172 -0.000647370 0.000462216 36 8 0.000853369 0.000033805 -0.000534794 37 1 0.000045099 0.000021399 -0.000026243 38 1 -0.000050901 0.000235229 -0.000005871 39 1 0.000354788 -0.000050513 -0.000036277 40 1 -0.000060825 -0.000023667 -0.000078849 41 1 -0.000123932 0.000043456 0.000184784 42 1 0.000212541 0.000356748 -0.000065746 43 1 0.000032713 0.000487573 0.000086595 44 1 -0.000168275 0.000112176 0.000034762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902383 RMS 0.000427281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002269519 RMS 0.000278955 Search for a local minimum. Step number 12 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.38D-04 DEPred=-1.35D-04 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 2.4000D+00 6.2048D-01 Trust test= 1.77D+00 RLast= 2.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00234 0.00275 0.00387 0.00438 Eigenvalues --- 0.00556 0.00637 0.01124 0.01730 0.01811 Eigenvalues --- 0.01842 0.02793 0.02805 0.02815 0.02821 Eigenvalues --- 0.02825 0.02832 0.02844 0.02845 0.02857 Eigenvalues --- 0.02864 0.02865 0.02866 0.02867 0.02870 Eigenvalues --- 0.02877 0.02881 0.03518 0.03774 0.04746 Eigenvalues --- 0.04899 0.05031 0.05121 0.05282 0.05539 Eigenvalues --- 0.05610 0.05629 0.05692 0.06136 0.07163 Eigenvalues --- 0.08378 0.08745 0.08801 0.09095 0.09833 Eigenvalues --- 0.10520 0.11060 0.11246 0.12133 0.12313 Eigenvalues --- 0.13025 0.14635 0.15891 0.15963 0.15984 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16012 0.16054 Eigenvalues --- 0.16116 0.17429 0.18064 0.20022 0.21995 Eigenvalues --- 0.21999 0.22001 0.22007 0.22079 0.22310 Eigenvalues --- 0.23460 0.23505 0.24869 0.25088 0.26382 Eigenvalues --- 0.28083 0.28582 0.28800 0.29293 0.29625 Eigenvalues --- 0.29954 0.31697 0.31800 0.31934 0.31997 Eigenvalues --- 0.32053 0.32106 0.32173 0.32193 0.32300 Eigenvalues --- 0.32517 0.32750 0.33157 0.33200 0.33219 Eigenvalues --- 0.33245 0.33304 0.33312 0.33352 0.33367 Eigenvalues --- 0.33483 0.33710 0.36700 0.38347 0.40985 Eigenvalues --- 0.42322 0.43248 0.45999 0.50281 0.50303 Eigenvalues --- 0.50436 0.50572 0.53517 0.55869 0.55955 Eigenvalues --- 0.56465 0.56600 0.56677 0.56943 0.57064 Eigenvalues --- 0.59762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.21051837D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90460 1.56008 -2.00000 -0.52103 1.64976 RFO-DIIS coefs: -0.57313 -0.41524 0.39496 Iteration 1 RMS(Cart)= 0.02329835 RMS(Int)= 0.00047331 Iteration 2 RMS(Cart)= 0.00029151 RMS(Int)= 0.00041423 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00041423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72538 -0.00024 -0.00141 -0.00050 -0.00191 2.72347 R2 2.90845 -0.00023 0.00027 0.00018 0.00045 2.90890 R3 2.89820 -0.00047 0.00058 -0.00222 -0.00164 2.89656 R4 2.92188 0.00045 0.00276 -0.00236 0.00040 2.92228 R5 1.82197 -0.00019 0.00068 -0.00035 0.00034 1.82231 R6 2.63581 -0.00021 -0.00072 0.00026 -0.00047 2.63535 R7 2.64618 -0.00008 -0.00022 0.00008 -0.00015 2.64603 R8 2.63504 -0.00008 -0.00020 0.00016 -0.00004 2.63500 R9 2.04368 0.00002 0.00043 -0.00026 0.00018 2.04386 R10 2.62307 -0.00015 -0.00073 0.00029 -0.00044 2.62264 R11 2.04820 -0.00002 0.00023 -0.00013 0.00010 2.04830 R12 2.63254 -0.00002 -0.00016 0.00015 -0.00000 2.63254 R13 2.04764 -0.00002 0.00020 -0.00012 0.00008 2.04772 R14 2.62261 -0.00023 -0.00066 0.00016 -0.00050 2.62211 R15 2.04813 -0.00002 0.00017 -0.00005 0.00012 2.04825 R16 2.04655 -0.00000 -0.00006 0.00007 0.00000 2.04656 R17 2.63454 -0.00026 -0.00014 -0.00005 -0.00020 2.63434 R18 2.64045 -0.00015 -0.00051 0.00018 -0.00033 2.64012 R19 2.63318 -0.00012 -0.00066 0.00022 -0.00045 2.63274 R20 2.04236 0.00003 0.00033 -0.00004 0.00029 2.04266 R21 2.62537 -0.00018 -0.00033 0.00015 -0.00018 2.62519 R22 2.04849 -0.00002 0.00016 -0.00008 0.00008 2.04857 R23 2.63086 -0.00003 -0.00070 0.00046 -0.00024 2.63062 R24 2.04773 -0.00002 0.00017 -0.00009 0.00008 2.04781 R25 2.62509 -0.00023 -0.00022 -0.00003 -0.00026 2.62483 R26 2.04806 -0.00003 0.00020 -0.00015 0.00005 2.04811 R27 2.04829 -0.00003 -0.00015 0.00012 -0.00002 2.04827 R28 2.88484 -0.00017 0.00204 -0.00255 -0.00051 2.88433 R29 2.06602 0.00042 0.00131 -0.00019 0.00112 2.06714 R30 2.06229 -0.00003 -0.00086 0.00062 -0.00023 2.06205 R31 2.88363 -0.00025 0.00325 -0.00002 0.00324 2.88686 R32 2.06516 -0.00005 -0.00122 0.00081 -0.00041 2.06475 R33 2.06289 -0.00015 -0.00003 0.00030 0.00027 2.06316 R34 2.88412 -0.00011 0.00170 -0.00256 -0.00087 2.88326 R35 2.73451 -0.00227 -0.00330 -0.00404 -0.00668 2.72783 R36 2.69706 0.00009 0.00090 0.00052 0.00212 2.69917 R37 2.06124 0.00010 0.00017 0.00007 0.00024 2.06149 R38 2.06244 -0.00004 0.00001 -0.00010 -0.00009 2.06235 R39 2.06146 0.00003 0.00032 -0.00012 0.00020 2.06167 R40 2.69508 -0.00042 -0.00104 -0.00081 -0.00213 2.69295 R41 2.88155 0.00008 0.00140 0.00086 0.00147 2.88302 R42 2.06966 0.00036 0.00029 0.00037 0.00066 2.07032 R43 2.06291 -0.00004 0.00080 -0.00057 0.00023 2.06314 R44 2.69052 -0.00081 0.00007 -0.00147 -0.00164 2.68888 R45 2.05900 0.00005 0.00154 -0.00086 0.00068 2.05968 R46 2.07122 0.00016 -0.00053 0.00048 -0.00005 2.07117 A1 1.88980 -0.00011 -0.00200 0.00286 0.00096 1.89076 A2 1.86664 -0.00050 0.00040 -0.00417 -0.00378 1.86286 A3 1.89393 0.00051 -0.00028 0.00212 0.00185 1.89577 A4 1.91424 0.00010 0.00202 -0.00255 -0.00050 1.91374 A5 1.96615 -0.00012 -0.00188 0.00242 0.00057 1.96672 A6 1.92985 0.00011 0.00161 -0.00087 0.00069 1.93054 A7 1.87982 -0.00021 -0.00045 -0.00065 -0.00110 1.87872 A8 2.15772 -0.00018 -0.00045 0.00056 0.00012 2.15783 A9 2.06278 0.00008 0.00084 -0.00082 0.00004 2.06282 A10 2.06267 0.00010 -0.00042 0.00028 -0.00014 2.06253 A11 2.10918 -0.00004 0.00061 -0.00035 0.00026 2.10944 A12 2.10283 -0.00001 -0.00015 0.00033 0.00019 2.10302 A13 2.07117 0.00005 -0.00047 0.00002 -0.00045 2.07073 A14 2.10069 -0.00002 -0.00030 0.00017 -0.00013 2.10056 A15 2.08613 0.00000 0.00032 -0.00028 0.00003 2.08616 A16 2.09637 0.00002 -0.00001 0.00011 0.00010 2.09646 A17 2.08292 0.00003 -0.00015 -0.00000 -0.00015 2.08277 A18 2.10013 -0.00000 -0.00015 0.00029 0.00014 2.10027 A19 2.10014 -0.00002 0.00030 -0.00029 0.00001 2.10015 A20 2.09787 -0.00001 0.00029 -0.00006 0.00023 2.09810 A21 2.09593 -0.00001 -0.00023 -0.00002 -0.00025 2.09569 A22 2.08937 0.00001 -0.00006 0.00008 0.00002 2.08939 A23 2.11302 -0.00005 -0.00002 -0.00004 -0.00006 2.11296 A24 2.07892 -0.00001 -0.00059 0.00007 -0.00051 2.07841 A25 2.09124 0.00006 0.00059 -0.00003 0.00057 2.09181 A26 2.12276 -0.00012 -0.00006 -0.00082 -0.00085 2.12191 A27 2.09057 -0.00001 0.00038 0.00004 0.00046 2.09103 A28 2.06976 0.00014 -0.00044 0.00085 0.00042 2.07018 A29 2.10395 -0.00003 0.00025 -0.00035 -0.00011 2.10384 A30 2.08305 -0.00004 -0.00019 -0.00021 -0.00038 2.08268 A31 2.09618 0.00007 -0.00009 0.00056 0.00049 2.09667 A32 2.10244 -0.00004 -0.00002 -0.00013 -0.00017 2.10228 A33 2.08544 0.00003 0.00036 -0.00010 0.00027 2.08571 A34 2.09530 0.00001 -0.00033 0.00023 -0.00010 2.09520 A35 2.08280 0.00002 0.00005 0.00013 0.00018 2.08297 A36 2.10110 -0.00001 -0.00033 0.00004 -0.00029 2.10081 A37 2.09928 -0.00000 0.00028 -0.00017 0.00011 2.09939 A38 2.09745 0.00002 -0.00014 0.00022 0.00008 2.09753 A39 2.09688 -0.00001 -0.00009 0.00007 -0.00001 2.09687 A40 2.08884 -0.00001 0.00022 -0.00029 -0.00007 2.08878 A41 2.10996 -0.00010 0.00033 -0.00072 -0.00040 2.10956 A42 2.09248 0.00007 -0.00018 0.00067 0.00049 2.09297 A43 2.08068 0.00003 -0.00016 0.00004 -0.00011 2.08057 A44 1.98183 0.00033 0.00645 -0.00552 0.00093 1.98276 A45 1.88401 0.00003 -0.00114 0.00106 -0.00009 1.88393 A46 1.91260 0.00006 -0.00230 0.00329 0.00100 1.91360 A47 1.90505 -0.00028 -0.00316 0.00198 -0.00118 1.90387 A48 1.90425 -0.00017 0.00124 -0.00123 0.00002 1.90427 A49 1.87298 0.00002 -0.00161 0.00077 -0.00080 1.87218 A50 1.99783 -0.00172 0.00082 -0.00587 -0.00501 1.99282 A51 1.92080 0.00061 0.00391 -0.00039 0.00348 1.92427 A52 1.91796 0.00045 -0.00310 0.00284 -0.00011 1.91784 A53 1.87198 0.00060 0.00142 0.00214 0.00349 1.87547 A54 1.88577 0.00034 -0.00315 0.00033 -0.00273 1.88304 A55 1.86425 -0.00020 -0.00021 0.00140 0.00123 1.86548 A56 1.94796 0.00078 0.00146 -0.00006 0.00189 1.94985 A57 1.93830 -0.00101 -0.00320 0.00018 -0.00347 1.93484 A58 1.90487 -0.00025 0.00349 -0.00344 -0.00033 1.90454 A59 1.88900 0.00033 0.00172 0.00136 0.00258 1.89157 A60 1.93844 -0.00041 -0.00101 -0.00184 -0.00340 1.93504 A61 1.84264 0.00053 -0.00300 0.00405 0.00271 1.84535 A62 1.92927 -0.00021 -0.00192 -0.00059 -0.00251 1.92676 A63 1.92629 -0.00005 -0.00026 -0.00097 -0.00123 1.92506 A64 1.91801 0.00020 0.00212 0.00005 0.00217 1.92019 A65 1.89848 0.00010 0.00012 0.00076 0.00087 1.89936 A66 1.88979 -0.00001 0.00057 0.00016 0.00073 1.89052 A67 1.90132 -0.00003 -0.00062 0.00063 0.00001 1.90134 A68 1.90753 -0.00008 -0.00064 -0.00166 0.00158 1.90911 A69 1.81043 -0.00002 -0.00054 -0.00065 0.00013 1.81056 A70 1.91896 0.00013 0.00244 -0.00088 0.00108 1.92004 A71 1.90408 -0.00010 0.00053 -0.00123 -0.00111 1.90297 A72 1.94613 0.00013 0.00012 0.00124 0.00104 1.94718 A73 1.97828 -0.00017 -0.00105 0.00020 -0.00111 1.97717 A74 1.90359 0.00003 -0.00126 0.00111 -0.00001 1.90358 A75 1.79393 -0.00037 -0.00123 0.00163 0.00135 1.79528 A76 1.98816 -0.00010 -0.00333 0.00002 -0.00397 1.98419 A77 1.95015 0.00014 0.00195 -0.00010 0.00204 1.95218 A78 1.88936 -0.00004 0.00099 -0.00144 -0.00074 1.88862 A79 1.93480 0.00041 0.00214 -0.00046 0.00127 1.93607 A80 1.90439 -0.00003 -0.00033 0.00031 0.00011 1.90450 A81 1.87584 -0.00041 0.00346 -0.00468 0.00219 1.87803 D1 0.79921 0.00046 0.04324 0.01179 0.05503 0.85424 D2 2.86088 0.00024 0.04494 0.00804 0.05292 2.91379 D3 -1.34005 0.00037 0.04674 0.00583 0.05263 -1.28742 D4 -2.25696 -0.00038 -0.02412 -0.00213 -0.02626 -2.28321 D5 0.87931 -0.00041 -0.02403 0.00225 -0.02179 0.85752 D6 1.99516 0.00023 -0.02463 0.00263 -0.02201 1.97315 D7 -1.15176 0.00020 -0.02455 0.00701 -0.01754 -1.16930 D8 -0.16234 0.00010 -0.02689 0.00394 -0.02294 -0.18528 D9 2.97393 0.00007 -0.02681 0.00832 -0.01847 2.95546 D10 0.08972 0.00017 -0.00273 -0.00283 -0.00554 0.08418 D11 -3.06718 0.00019 -0.00576 0.00221 -0.00354 -3.07072 D12 2.13536 -0.00019 -0.00365 -0.00311 -0.00677 2.12858 D13 -1.02154 -0.00018 -0.00668 0.00192 -0.00477 -1.02631 D14 -1.96919 -0.00020 -0.00349 -0.00244 -0.00592 -1.97510 D15 1.15710 -0.00019 -0.00652 0.00260 -0.00392 1.15318 D16 -0.99657 0.00024 0.01240 0.00119 0.01356 -0.98301 D17 1.11797 0.00011 0.01171 0.00090 0.01260 1.13057 D18 -3.13073 0.00018 0.00797 0.00419 0.01214 -3.11859 D19 -3.08881 0.00011 0.01606 -0.00533 0.01075 -3.07806 D20 -0.97427 -0.00002 0.01538 -0.00562 0.00979 -0.96449 D21 1.06022 0.00006 0.01164 -0.00233 0.00933 1.06954 D22 1.04557 -0.00001 0.01357 -0.00310 0.01047 1.05604 D23 -3.12308 -0.00014 0.01289 -0.00339 0.00951 -3.11357 D24 -1.08859 -0.00006 0.00915 -0.00010 0.00905 -1.07954 D25 3.13243 0.00002 0.00165 0.00278 0.00440 3.13683 D26 -0.00911 0.00003 0.00174 0.00395 0.00566 -0.00345 D27 -0.00383 0.00005 0.00152 -0.00159 -0.00007 -0.00390 D28 3.13781 0.00006 0.00162 -0.00043 0.00120 3.13900 D29 -3.12950 -0.00002 -0.00193 -0.00270 -0.00465 -3.13415 D30 0.01309 -0.00002 -0.00205 -0.00286 -0.00494 0.00815 D31 0.00707 -0.00005 -0.00188 0.00144 -0.00043 0.00664 D32 -3.13353 -0.00005 -0.00200 0.00127 -0.00072 -3.13425 D33 -0.00098 -0.00001 -0.00035 0.00082 0.00046 -0.00052 D34 -3.14066 -0.00001 0.00011 0.00058 0.00069 -3.13997 D35 3.14057 -0.00003 -0.00045 -0.00033 -0.00078 3.13979 D36 0.00089 -0.00002 0.00001 -0.00056 -0.00056 0.00033 D37 0.00267 -0.00002 -0.00051 0.00016 -0.00035 0.00232 D38 -3.14089 0.00001 0.00059 -0.00029 0.00030 -3.14059 D39 -3.14084 -0.00002 -0.00097 0.00040 -0.00058 -3.14142 D40 -0.00123 0.00000 0.00013 -0.00005 0.00008 -0.00115 D41 0.00053 0.00002 0.00017 -0.00031 -0.00014 0.00038 D42 3.13637 0.00002 0.00091 -0.00041 0.00050 3.13686 D43 -3.13909 -0.00001 -0.00093 0.00013 -0.00080 -3.13989 D44 -0.00325 0.00000 -0.00019 0.00003 -0.00016 -0.00341 D45 -0.00549 0.00002 0.00105 -0.00050 0.00054 -0.00495 D46 3.13510 0.00002 0.00119 -0.00033 0.00084 3.13593 D47 -3.14136 0.00001 0.00031 -0.00040 -0.00010 -3.14145 D48 -0.00077 0.00001 0.00045 -0.00023 0.00020 -0.00057 D49 3.12390 0.00001 -0.00309 0.00360 0.00051 3.12441 D50 -0.01977 0.00003 -0.00382 0.00588 0.00206 -0.01771 D51 -0.00257 -0.00000 -0.00009 -0.00137 -0.00147 -0.00403 D52 3.13694 0.00002 -0.00083 0.00091 0.00009 3.13703 D53 -3.12185 -0.00001 0.00423 -0.00410 0.00012 -3.12173 D54 0.03172 0.00001 0.00558 -0.00361 0.00196 0.03368 D55 0.00490 0.00000 0.00128 0.00077 0.00205 0.00695 D56 -3.12471 0.00002 0.00262 0.00126 0.00389 -3.12082 D57 -0.00128 0.00000 -0.00107 0.00082 -0.00025 -0.00153 D58 3.14119 -0.00000 0.00046 0.00008 0.00053 -3.14146 D59 -3.14078 -0.00002 -0.00034 -0.00148 -0.00181 3.14060 D60 0.00170 -0.00003 0.00119 -0.00222 -0.00103 0.00067 D61 0.00284 -0.00000 0.00104 0.00036 0.00140 0.00424 D62 3.14020 0.00002 0.00207 0.00004 0.00211 -3.14087 D63 -3.13964 0.00000 -0.00049 0.00110 0.00062 -3.13902 D64 -0.00227 0.00002 0.00054 0.00079 0.00133 -0.00095 D65 -0.00053 0.00000 0.00013 -0.00096 -0.00082 -0.00135 D66 3.13540 0.00001 -0.00089 0.00005 -0.00084 3.13457 D67 -3.13789 -0.00002 -0.00089 -0.00064 -0.00153 -3.13942 D68 -0.00196 -0.00002 -0.00191 0.00037 -0.00155 -0.00351 D69 -0.00339 0.00000 -0.00131 0.00040 -0.00092 -0.00431 D70 3.12630 -0.00002 -0.00264 -0.00010 -0.00274 3.12356 D71 -3.13935 -0.00000 -0.00029 -0.00061 -0.00090 -3.14025 D72 -0.00965 -0.00002 -0.00163 -0.00110 -0.00273 -0.01238 D73 3.06259 -0.00025 -0.00048 -0.00435 -0.00486 3.05773 D74 -1.11106 -0.00020 0.00472 -0.00596 -0.00122 -1.11228 D75 0.93721 0.00018 0.00508 -0.00278 0.00230 0.93951 D76 0.95988 -0.00030 -0.00102 -0.00347 -0.00452 0.95536 D77 3.06942 -0.00026 0.00418 -0.00508 -0.00088 3.06854 D78 -1.16549 0.00013 0.00455 -0.00190 0.00264 -1.16285 D79 -1.08183 -0.00007 0.00192 -0.00481 -0.00291 -1.08473 D80 1.02772 -0.00003 0.00712 -0.00642 0.00073 1.02845 D81 3.07598 0.00036 0.00749 -0.00324 0.00425 3.08024 D82 -3.09178 -0.00007 -0.00376 -0.01155 -0.01531 -3.10709 D83 -0.98220 0.00019 -0.00291 -0.00973 -0.01313 -0.99533 D84 1.04218 0.00010 -0.00584 -0.00677 -0.01203 1.03015 D85 1.05511 -0.00017 -0.01022 -0.00877 -0.01902 1.03608 D86 -3.11849 0.00009 -0.00938 -0.00695 -0.01685 -3.13534 D87 -1.09412 0.00001 -0.01231 -0.00398 -0.01574 -1.10986 D88 -0.94889 -0.00041 -0.00917 -0.01163 -0.02086 -0.96975 D89 1.16069 -0.00015 -0.00832 -0.00981 -0.01868 1.14201 D90 -3.09811 -0.00023 -0.01125 -0.00685 -0.01758 -3.11569 D91 -3.08158 -0.00015 -0.01349 0.00242 -0.01112 -3.09271 D92 -0.98057 -0.00020 -0.01476 0.00235 -0.01246 -0.99303 D93 1.11673 -0.00014 -0.01434 0.00255 -0.01183 1.10489 D94 1.06350 0.00038 -0.01170 0.00131 -0.00974 1.05376 D95 -3.11867 0.00034 -0.01297 0.00124 -0.01108 -3.12975 D96 -1.02137 0.00040 -0.01254 0.00144 -0.01045 -1.03183 D97 -0.95158 -0.00022 -0.00869 -0.00335 -0.01264 -0.96422 D98 1.14943 -0.00026 -0.00996 -0.00342 -0.01397 1.13546 D99 -3.03646 -0.00020 -0.00953 -0.00322 -0.01335 -3.04980 D100 2.15391 -0.00040 -0.01707 0.00076 -0.01652 2.13739 D101 -1.98529 0.00015 -0.01633 0.00171 -0.01467 -1.99996 D102 0.09148 0.00011 -0.01805 0.00239 -0.01590 0.07558 D103 -2.52273 0.00052 0.02431 -0.00316 0.02102 -2.50171 D104 1.60558 -0.00001 0.02074 0.00053 0.02114 1.62672 D105 -0.43805 -0.00050 0.02085 -0.00247 0.01827 -0.41978 D106 0.25961 0.00021 0.00825 -0.00103 0.00720 0.26681 D107 -1.82344 0.00000 0.00728 -0.00169 0.00538 -1.81805 D108 2.37293 -0.00005 0.00702 -0.00176 0.00543 2.37835 D109 -0.51258 -0.00047 0.00568 -0.00162 0.00404 -0.50854 D110 -2.55232 -0.00015 0.00689 -0.00091 0.00600 -2.54632 D111 1.56283 -0.00014 0.00834 -0.00126 0.00732 1.57014 D112 1.55177 -0.00026 0.00829 -0.00243 0.00591 1.55768 D113 -0.48796 0.00006 0.00950 -0.00172 0.00786 -0.48010 D114 -2.65601 0.00007 0.01095 -0.00207 0.00918 -2.64683 D115 -2.57524 -0.00026 0.00593 0.00016 0.00587 -2.56938 D116 1.66821 0.00007 0.00714 0.00087 0.00782 1.67603 D117 -0.49984 0.00007 0.00859 0.00052 0.00914 -0.49070 D118 0.58820 0.00032 -0.01687 0.00136 -0.01451 0.57369 D119 2.69710 -0.00000 -0.02093 0.00158 -0.01870 2.67839 D120 -1.49791 0.00018 -0.01933 0.00078 -0.01827 -1.51618 Item Value Threshold Converged? Maximum Force 0.002270 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.104496 0.001800 NO RMS Displacement 0.023307 0.001200 NO Predicted change in Energy=-8.632785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084967 -0.155446 0.073177 2 8 0 -0.234273 -0.320141 1.497128 3 1 0 0.370640 0.295283 1.927541 4 6 0 1.416581 -0.192617 -0.263717 5 6 0 2.052824 0.757340 -1.062210 6 6 0 3.419308 0.670582 -1.325838 7 6 0 4.171550 -0.367596 -0.794410 8 6 0 3.547193 -1.324110 0.003039 9 6 0 2.186650 -1.237538 0.261398 10 1 0 1.706220 -1.987267 0.877811 11 1 0 4.122323 -2.142437 0.420626 12 1 0 5.233638 -0.434244 -0.998694 13 1 0 3.892058 1.421670 -1.948125 14 1 0 1.493577 1.578801 -1.489088 15 6 0 -0.790549 -1.346300 -0.585218 16 6 0 -1.503537 -2.279010 0.166468 17 6 0 -2.153813 -3.342058 -0.456457 18 6 0 -2.102572 -3.487071 -1.837109 19 6 0 -1.389845 -2.561584 -2.594304 20 6 0 -0.738850 -1.503848 -1.972435 21 1 0 -0.174475 -0.802030 -2.575567 22 1 0 -1.335913 -2.666020 -3.671724 23 1 0 -2.609432 -4.314077 -2.320284 24 1 0 -2.703555 -4.057525 0.144428 25 1 0 -1.547585 -2.170647 1.241048 26 6 0 -0.756896 1.173628 -0.343284 27 6 0 -2.225916 1.268406 0.060025 28 6 0 -2.871573 2.619759 -0.241175 29 6 0 -4.322734 2.669115 0.227464 30 1 0 -4.776988 3.623631 -0.041975 31 1 0 -4.896926 1.863375 -0.233114 32 1 0 -4.368777 2.561490 1.312153 33 8 0 -2.148465 3.689944 0.403436 34 6 0 -1.718727 4.629010 -0.578521 35 6 0 -2.550439 4.274436 -1.807375 36 8 0 -2.780326 2.879929 -1.642653 37 1 0 -2.024340 4.423881 -2.750159 38 1 0 -3.496691 4.826894 -1.832810 39 1 0 -0.646700 4.507926 -0.769218 40 1 0 -1.903389 5.639757 -0.209406 41 1 0 -2.810190 0.503477 -0.457001 42 1 0 -2.330287 1.077870 1.129970 43 1 0 -0.203665 1.992397 0.125900 44 1 0 -0.673948 1.303837 -1.423499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441199 0.000000 3 H 1.961988 0.964324 0.000000 4 C 1.539326 2.417056 2.476621 0.000000 5 C 2.586974 3.597498 3.461481 1.394566 0.000000 6 C 3.862578 4.722216 4.474338 2.425723 1.394384 7 C 4.349213 4.966355 4.721795 2.811069 2.413752 8 C 3.816186 4.188047 4.051744 2.427126 2.774946 9 C 2.523211 2.868713 2.902321 1.400219 2.397788 10 H 2.685396 2.632181 2.845301 2.146566 3.378858 11 H 4.665848 4.843506 4.721059 3.404580 3.858800 12 H 5.432697 6.011672 5.722221 3.894676 3.397276 13 H 4.731774 5.650689 5.356297 3.401638 2.146849 14 H 2.817815 3.938138 3.818607 2.155315 1.081564 15 C 1.532795 2.387176 3.218246 2.511129 3.568976 16 C 2.555498 2.686793 3.638805 3.614579 4.834954 17 C 3.836030 4.078371 5.028573 4.764854 5.904895 18 C 4.338162 4.963580 5.881799 5.070841 5.990226 19 C 3.821997 4.806166 5.630992 4.349674 5.021408 20 C 2.535799 3.700490 4.435949 3.047117 3.706066 21 H 2.727990 4.101541 4.666822 2.871845 3.111711 22 H 4.678903 5.782196 6.559985 5.030751 5.478366 23 H 5.421788 6.013779 6.940535 6.117571 7.002760 24 H 4.699819 4.679230 5.619351 5.663887 6.874740 25 H 2.750310 2.283580 3.198697 3.868229 5.180835 26 C 1.546405 2.427261 2.683183 2.568455 2.929962 27 C 2.571224 2.924960 3.343155 3.937916 4.452888 28 C 3.945346 4.315097 4.540756 5.128180 5.328451 29 C 5.095157 5.221418 5.527486 6.431991 6.779815 30 H 6.025757 6.209544 6.438554 7.278270 7.476820 31 H 5.227275 5.431557 5.905471 6.639910 7.085883 32 H 5.221862 5.043029 5.289279 6.598397 7.080221 33 O 4.376542 4.576141 4.493607 5.313090 5.329082 34 C 5.097540 5.568305 5.424666 5.759978 5.426637 35 C 5.407299 6.115104 6.189988 6.170469 5.840827 36 O 4.407101 5.155682 5.418050 5.381081 5.310522 37 H 5.718622 6.614343 6.682973 6.271713 5.737244 38 H 6.332169 6.944338 7.044997 7.197068 6.924753 39 H 4.772024 5.349453 5.104297 5.158271 4.630353 40 H 6.080369 6.420170 6.188792 6.711314 6.341678 41 H 2.853439 3.336513 3.980837 4.288065 4.907100 42 H 2.771162 2.546078 2.922938 4.194701 4.911217 43 H 2.151767 2.688687 2.540853 2.747960 2.833499 44 H 2.171738 3.370561 3.652097 2.820421 2.804367 6 7 8 9 10 6 C 0.000000 7 C 1.387839 0.000000 8 C 2.400222 1.393078 0.000000 9 C 2.771225 2.410676 1.387559 0.000000 10 H 3.854206 3.390798 2.143405 1.082992 0.000000 11 H 3.384885 2.151464 1.083888 2.142668 2.463869 12 H 2.149292 1.083607 2.153933 3.393707 4.286704 13 H 1.083913 2.147242 3.386042 3.855100 4.938082 14 H 2.135405 3.382689 3.856251 3.387671 4.285355 15 C 4.726439 5.062020 4.377504 3.097144 2.963974 16 C 5.929712 6.064933 5.142802 3.835513 3.300555 17 C 6.922195 6.997989 6.065040 4.876878 4.302973 18 C 6.930991 7.083993 6.323321 5.278405 4.911934 19 C 5.931599 6.243583 5.714182 4.764394 4.687327 20 C 4.736719 5.175987 4.722813 3.690458 3.786285 21 H 4.079913 4.716905 4.557696 3.716578 4.107021 22 H 6.264841 6.625243 6.256942 5.469777 5.514847 23 H 7.885522 7.992792 7.227846 6.255603 5.853776 24 H 7.874397 7.859012 6.823738 5.646248 4.926452 25 H 6.271484 6.332660 5.310937 3.971765 3.279148 26 C 4.319624 5.183481 4.988368 3.852769 4.189185 27 C 5.843506 6.658388 6.328757 5.078489 5.170094 28 C 6.674652 7.670460 7.537526 6.380983 6.590372 29 C 8.145312 9.078475 8.827908 7.591783 7.645464 30 H 8.806139 9.827126 9.683706 8.497957 8.623234 31 H 8.472104 9.355723 9.028785 7.748371 7.724191 32 H 8.437346 9.271157 8.914833 7.649205 7.601673 33 O 6.565595 7.605331 7.598787 6.564562 6.878543 34 C 6.528939 7.727099 7.969176 7.097452 7.591198 35 C 6.989815 8.231628 8.473631 7.556566 8.033572 36 O 6.589162 7.719749 7.773014 6.726798 7.083180 37 H 6.763820 8.072934 8.465310 7.671609 8.257243 38 H 8.084738 9.320028 9.530031 8.571080 8.991693 39 H 5.618492 6.854698 7.224801 6.488482 7.101863 40 H 7.366832 8.563609 8.845869 8.015439 8.507808 41 H 6.292015 7.043956 6.630839 5.340004 5.327616 42 H 6.265358 6.933000 6.448585 5.149588 5.074646 43 H 4.120761 5.055596 5.008318 4.020504 4.477807 44 H 4.143102 5.164135 5.172924 4.180967 4.668253 11 12 13 14 15 11 H 0.000000 12 H 2.483428 0.000000 13 H 4.285658 2.479047 0.000000 14 H 4.940134 4.275616 2.447063 0.000000 15 C 5.077585 6.106852 5.607671 3.819741 0.000000 16 C 5.633254 7.081688 6.875972 5.158126 1.394035 17 C 6.449670 7.957627 7.840327 6.211652 2.420355 18 C 6.756828 7.990161 7.748784 6.222256 2.805626 19 C 6.296784 7.137372 6.646982 5.165115 2.423324 20 C 5.455780 6.145147 5.477641 3.836675 1.397091 21 H 5.407064 5.645307 4.677095 3.103416 2.153431 22 H 6.842062 7.435383 6.856507 5.548731 3.400824 23 H 7.585850 8.849489 8.677941 7.228525 3.889279 24 H 7.094819 8.799655 8.826237 7.214739 3.397458 25 H 5.729027 7.349593 7.257085 5.546229 2.141938 26 C 5.948666 6.237092 4.924410 2.557667 2.531739 27 C 7.215540 7.724302 6.440944 4.041128 3.051771 28 C 8.487113 8.694551 7.077839 4.657833 4.492066 29 C 9.721488 10.122181 8.589069 6.161559 5.409283 30 H 10.614108 10.844091 9.145185 6.752440 6.394296 31 H 9.890438 10.416021 8.965634 6.518970 5.223822 32 H 9.747848 10.320892 8.953770 6.571135 5.628016 33 O 8.563863 8.571484 6.867520 4.615522 5.308966 34 C 8.998259 8.610950 6.606342 4.522367 6.046974 35 C 9.521869 9.133317 7.047258 4.870504 6.015276 36 O 8.782247 8.696094 6.836706 4.470209 4.789405 37 H 9.536870 8.907708 6.682836 4.696863 6.285237 38 H 10.568771 10.227119 8.136489 5.964145 6.854781 39 H 8.269621 7.684795 5.613833 3.698482 5.858883 40 H 9.862489 9.404978 7.375812 5.446863 7.084111 41 H 7.472003 8.116399 6.927240 4.554551 2.741727 42 H 7.246359 8.001916 6.950571 4.661794 3.345035 43 H 5.991485 6.059502 4.626257 2.379049 3.463671 44 H 6.187230 6.172597 4.597556 2.185879 2.782002 16 17 18 19 20 16 C 0.000000 17 C 1.393185 0.000000 18 C 2.415073 1.389192 0.000000 19 C 2.777523 2.400661 1.392067 0.000000 20 C 2.400110 2.771159 2.410648 1.389000 0.000000 21 H 3.386242 3.854885 3.387082 2.138575 1.083898 22 H 3.861294 3.385842 2.151209 1.083812 2.143528 23 H 3.398299 2.150874 1.083652 2.152605 3.393739 24 H 2.145610 1.084054 2.147809 3.385900 3.855183 25 H 1.080927 2.149706 3.393528 3.858449 3.380109 26 C 3.569038 4.728171 5.075872 4.406759 3.134220 27 C 3.621785 4.639863 5.121416 4.734269 3.745351 28 C 5.102513 6.008726 6.358596 5.880396 4.954787 29 C 5.695220 6.426987 6.862230 6.627550 5.924306 30 H 6.752785 7.454775 7.806222 7.499600 6.806194 31 H 5.369740 5.888215 6.245677 6.120056 5.626102 32 H 5.740439 6.548735 7.186002 7.097910 6.363322 33 O 6.008369 7.084383 7.518756 6.974493 5.882793 34 C 6.951407 7.983867 8.222053 7.475038 6.365148 35 C 6.923851 7.745532 7.774475 6.978352 6.057860 36 O 5.614069 6.364959 6.405924 5.696415 4.847049 37 H 7.328486 8.098619 7.963852 7.015953 6.115171 38 H 7.646153 8.392225 8.430042 7.720640 6.906771 39 H 6.904504 7.999466 8.196337 7.339017 6.131692 40 H 7.937760 8.988700 9.272975 8.556486 7.449531 41 H 3.136605 3.901150 4.281343 3.997504 3.258273 42 H 3.588941 4.699325 5.449229 5.291528 4.338531 43 H 4.465001 5.709521 6.122404 5.435557 4.112562 44 H 4.006621 4.970866 5.016457 4.101801 2.861580 21 22 23 24 25 21 H 0.000000 22 H 2.454579 0.000000 23 H 4.281197 2.482807 0.000000 24 H 4.938913 4.285993 2.479814 0.000000 25 H 4.280781 4.942218 4.290092 2.469646 0.000000 26 C 3.037356 5.114359 6.120075 5.602884 3.784107 27 C 3.929562 5.495249 6.080877 5.347973 3.698923 28 C 4.942911 6.485860 7.243583 6.690519 5.186320 29 C 6.092116 7.251788 7.628327 6.919272 5.670282 30 H 6.869403 8.035906 8.537927 7.958268 6.756393 31 H 5.907030 6.709714 6.910124 6.325383 5.446518 32 H 6.634742 7.833527 7.972660 6.924443 5.509746 33 O 5.740116 7.593777 8.467318 7.771646 5.950560 34 C 5.989083 7.932964 9.154556 8.772026 7.040984 35 C 5.657369 7.288402 8.604016 8.558887 7.199839 36 O 4.606258 6.079557 7.227870 7.164344 5.945056 37 H 5.546407 7.182612 8.768069 8.987448 7.723006 38 H 6.578267 8.012137 9.196859 9.136271 7.887534 39 H 5.628635 7.769496 9.169834 8.856204 7.032502 40 H 7.077039 9.016407 10.199661 9.736670 7.951906 41 H 3.624867 4.749068 5.169231 4.601721 3.410056 42 H 4.681084 6.169421 6.407438 5.242415 3.343325 43 H 3.886850 6.115945 7.179355 6.546095 4.514489 44 H 2.451818 4.610041 6.009266 5.943223 4.464872 26 27 28 29 30 26 C 0.000000 27 C 1.526322 0.000000 28 C 2.563899 1.527661 0.000000 29 C 3.908636 2.527186 1.525754 0.000000 30 H 4.717461 3.473537 2.162879 1.090892 0.000000 31 H 4.198539 2.752129 2.161998 1.091350 1.774661 32 H 4.208600 2.798526 2.158203 1.090987 1.768740 33 O 2.970841 2.446992 1.443504 2.408423 2.666819 34 C 3.594457 3.458127 2.340929 3.357329 3.263684 35 C 3.869802 3.553690 2.300883 3.139849 2.915083 36 O 2.948575 2.409043 1.428340 2.433269 2.664943 37 H 4.238350 4.230223 3.204319 4.150669 3.943568 38 H 4.803282 4.226172 2.792046 3.095656 2.508803 39 H 3.363199 3.698115 2.965479 4.229401 4.286041 40 H 4.612881 4.391505 3.171557 3.856009 3.514309 41 H 2.162880 1.092616 2.128145 2.728785 3.711590 42 H 2.157592 1.091778 2.133178 2.704889 3.720309 43 H 1.093884 2.148953 2.765151 4.175523 4.858435 44 H 1.091192 2.147255 2.821188 4.231230 4.911720 31 32 33 34 35 31 H 0.000000 32 H 1.775994 0.000000 33 O 3.360891 2.651218 0.000000 34 C 4.227173 3.856430 1.425048 0.000000 35 C 3.714500 3.996497 2.321831 1.525631 0.000000 36 O 2.738645 3.369785 2.289509 2.306221 1.422895 37 H 4.598201 5.046510 3.240252 2.202610 1.089934 38 H 3.647209 3.972830 2.848011 2.184846 1.096016 39 H 5.034430 4.687705 2.073527 1.095568 2.180943 40 H 4.819013 4.227175 2.058497 1.091766 2.199154 41 H 2.500782 3.129619 3.366274 4.269202 4.013864 42 H 3.010424 2.527798 2.717321 3.987924 4.346779 43 H 4.708740 4.367977 2.596332 3.121434 3.801657 44 H 4.423081 4.766262 3.347447 3.586409 3.534549 36 37 38 39 40 36 O 0.000000 37 H 2.044963 0.000000 38 H 2.083269 1.780945 0.000000 39 H 2.822344 2.414350 3.058663 0.000000 40 H 3.231077 2.819292 2.415532 1.781487 0.000000 41 H 2.655972 4.609306 4.588689 4.562212 5.221586 42 H 3.337272 5.132717 4.918713 4.266926 4.773570 43 H 3.248796 4.183143 4.766019 2.706547 4.037910 44 H 2.639873 3.649419 4.532918 3.270323 4.667520 41 42 43 44 41 H 0.000000 42 H 1.754626 0.000000 43 H 3.057880 2.523298 0.000000 44 H 2.477544 3.052003 1.759522 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.784111 -0.050435 -0.644704 2 8 0 0.785987 0.078507 -2.080122 3 1 0 0.726115 -0.808651 -2.453334 4 6 0 1.820036 -1.119622 -0.253270 5 6 0 1.550266 -2.173771 0.618973 6 6 0 2.531753 -3.114291 0.929475 7 6 0 3.798850 -3.015813 0.371923 8 6 0 4.081455 -1.966059 -0.499178 9 6 0 3.104154 -1.029490 -0.804206 10 1 0 3.331771 -0.212772 -1.478026 11 1 0 5.068341 -1.875116 -0.938039 12 1 0 4.561110 -3.747386 0.612683 13 1 0 2.298079 -3.925830 1.608937 14 1 0 0.571798 -2.278004 1.067879 15 6 0 1.208079 1.309547 -0.078875 16 6 0 1.414426 2.412243 -0.906411 17 6 0 1.779764 3.643705 -0.366973 18 6 0 1.942096 3.791161 1.004799 19 6 0 1.741029 2.693826 1.837432 20 6 0 1.380138 1.465436 1.298789 21 1 0 1.244056 0.617410 1.959977 22 1 0 1.870534 2.792721 2.908925 23 1 0 2.225643 4.749816 1.422990 24 1 0 1.935809 4.490097 -1.026096 25 1 0 1.288645 2.303571 -1.974481 26 6 0 -0.647384 -0.409781 -0.183119 27 6 0 -1.705398 0.592583 -0.636476 28 6 0 -3.137598 0.191451 -0.287697 29 6 0 -4.150848 1.206599 -0.808009 30 1 0 -5.160437 0.925577 -0.505018 31 1 0 -3.928442 2.199660 -0.413787 32 1 0 -4.117451 1.242647 -1.897889 33 8 0 -3.459896 -1.100276 -0.845610 34 6 0 -3.856866 -1.981921 0.201232 35 6 0 -4.130872 -1.048602 1.376555 36 8 0 -3.249617 0.040596 1.128230 37 1 0 -3.876681 -1.478331 2.345408 38 1 0 -5.173726 -0.711941 1.395627 39 1 0 -3.047671 -2.685490 0.425878 40 1 0 -4.737492 -2.541837 -0.119621 41 1 0 -1.519259 1.569583 -0.184113 42 1 0 -1.649087 0.728153 -1.718339 43 1 0 -0.893614 -1.396503 -0.586025 44 1 0 -0.672986 -0.488583 0.904922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3547078 0.2047949 0.1539059 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1815.9812637967 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.11D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.54D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000586 -0.000841 0.002001 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.211929748 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051930 0.000587044 0.000042241 2 8 0.000835686 -0.000643920 0.000225174 3 1 -0.000407812 0.000183604 -0.000075262 4 6 -0.000006352 -0.000453007 0.000094404 5 6 -0.000122812 0.000144149 -0.000000204 6 6 0.000030272 0.000025788 -0.000013692 7 6 0.000015572 0.000011422 -0.000025280 8 6 0.000006569 -0.000045993 0.000041973 9 6 -0.000027435 -0.000009774 0.000087230 10 1 0.000025623 0.000076097 0.000012361 11 1 -0.000024921 0.000036423 -0.000017190 12 1 -0.000048375 -0.000006629 0.000007999 13 1 -0.000033154 -0.000036572 0.000016828 14 1 -0.000062846 0.000012652 0.000042041 15 6 -0.000129109 -0.000183364 0.000172156 16 6 0.000078760 0.000056552 0.000067308 17 6 -0.000109848 -0.000029915 -0.000124282 18 6 -0.000044663 -0.000105920 0.000090176 19 6 0.000081338 0.000088624 -0.000010024 20 6 -0.000046094 -0.000035286 -0.000070000 21 1 -0.000077894 0.000025288 0.000018361 22 1 -0.000010001 -0.000001764 0.000038057 23 1 0.000040594 0.000031574 0.000002622 24 1 0.000048974 0.000018286 -0.000017765 25 1 -0.000042499 -0.000022436 -0.000141411 26 6 0.000252286 0.000224562 -0.000474269 27 6 -0.000468795 0.000049323 -0.000029383 28 6 0.000250185 0.001062782 0.000574571 29 6 0.000022026 -0.000160794 -0.000200006 30 1 -0.000011459 0.000049728 -0.000008626 31 1 0.000010448 0.000058357 0.000028152 32 1 -0.000060780 0.000064876 0.000007387 33 8 -0.000535049 -0.001068740 -0.000022143 34 6 0.000159451 -0.000160845 -0.000212476 35 6 -0.000463774 -0.000258163 0.000231074 36 8 0.001051478 -0.000213780 -0.000163740 37 1 -0.000218276 0.000118680 -0.000026283 38 1 -0.000079909 0.000217281 0.000177577 39 1 0.000121681 -0.000071189 -0.000070050 40 1 0.000077995 -0.000059089 -0.000138197 41 1 -0.000008227 -0.000056815 0.000038421 42 1 0.000079147 0.000180869 -0.000224858 43 1 -0.000013411 0.000259073 -0.000015092 44 1 -0.000082658 0.000040964 0.000064120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068740 RMS 0.000242873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095074 RMS 0.000160456 Search for a local minimum. Step number 13 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -8.67D-05 DEPred=-8.63D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.4000D+00 4.2868D-01 Trust test= 1.00D+00 RLast= 1.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00227 0.00279 0.00373 0.00435 Eigenvalues --- 0.00500 0.00618 0.01205 0.01703 0.01812 Eigenvalues --- 0.01845 0.02796 0.02805 0.02817 0.02821 Eigenvalues --- 0.02826 0.02836 0.02844 0.02845 0.02857 Eigenvalues --- 0.02864 0.02865 0.02866 0.02867 0.02870 Eigenvalues --- 0.02879 0.02885 0.03555 0.03794 0.04744 Eigenvalues --- 0.04902 0.05069 0.05112 0.05289 0.05556 Eigenvalues --- 0.05603 0.05626 0.05691 0.06134 0.07382 Eigenvalues --- 0.08386 0.08782 0.08872 0.09051 0.09746 Eigenvalues --- 0.10589 0.11054 0.11248 0.12126 0.12318 Eigenvalues --- 0.13050 0.14542 0.15895 0.15980 0.15985 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16055 Eigenvalues --- 0.16155 0.17416 0.18084 0.19993 0.21996 Eigenvalues --- 0.21998 0.22001 0.22013 0.22055 0.22324 Eigenvalues --- 0.23430 0.23583 0.24426 0.25050 0.25865 Eigenvalues --- 0.28100 0.28609 0.28797 0.29292 0.29673 Eigenvalues --- 0.30433 0.31704 0.31811 0.31930 0.31995 Eigenvalues --- 0.32060 0.32107 0.32168 0.32175 0.32300 Eigenvalues --- 0.32486 0.32588 0.33157 0.33200 0.33219 Eigenvalues --- 0.33248 0.33306 0.33322 0.33355 0.33382 Eigenvalues --- 0.33527 0.33670 0.36308 0.38295 0.40919 Eigenvalues --- 0.42419 0.43304 0.45388 0.50282 0.50302 Eigenvalues --- 0.50426 0.50587 0.53458 0.55864 0.55965 Eigenvalues --- 0.56467 0.56601 0.56677 0.56946 0.57064 Eigenvalues --- 0.59763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.48171355D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.29374 -1.29626 0.04191 0.32337 -0.90151 RFO-DIIS coefs: 0.98210 -0.51547 -0.29688 0.36900 Iteration 1 RMS(Cart)= 0.04046458 RMS(Int)= 0.00097464 Iteration 2 RMS(Cart)= 0.00102319 RMS(Int)= 0.00045276 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00045276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72347 0.00016 -0.00198 -0.00044 -0.00242 2.72105 R2 2.90890 -0.00029 0.00035 0.00020 0.00056 2.90946 R3 2.89656 0.00021 -0.00050 0.00061 0.00011 2.89667 R4 2.92228 0.00033 0.00143 -0.00051 0.00092 2.92320 R5 1.82231 -0.00017 0.00084 -0.00035 0.00049 1.82279 R6 2.63535 -0.00006 -0.00047 0.00032 -0.00015 2.63520 R7 2.64603 -0.00006 -0.00046 0.00002 -0.00044 2.64559 R8 2.63500 -0.00002 0.00010 0.00005 0.00014 2.63514 R9 2.04386 0.00003 0.00034 -0.00016 0.00018 2.04404 R10 2.62264 0.00003 -0.00029 0.00017 -0.00012 2.62251 R11 2.04830 -0.00005 0.00010 -0.00016 -0.00005 2.04824 R12 2.63254 0.00005 0.00018 0.00002 0.00020 2.63274 R13 2.04772 -0.00005 0.00007 -0.00014 -0.00007 2.04765 R14 2.62211 -0.00003 -0.00045 0.00026 -0.00019 2.62192 R15 2.04825 -0.00005 0.00014 -0.00018 -0.00004 2.04822 R16 2.04656 -0.00006 -0.00017 -0.00021 -0.00037 2.04618 R17 2.63434 -0.00004 0.00034 -0.00000 0.00033 2.63468 R18 2.64012 0.00002 -0.00030 0.00015 -0.00016 2.63996 R19 2.63274 0.00008 -0.00050 0.00041 -0.00010 2.63264 R20 2.04266 -0.00014 -0.00002 -0.00043 -0.00045 2.04221 R21 2.62519 -0.00010 0.00002 -0.00008 -0.00006 2.62513 R22 2.04857 -0.00005 0.00004 -0.00013 -0.00009 2.04848 R23 2.63062 0.00002 -0.00041 0.00022 -0.00018 2.63044 R24 2.04781 -0.00004 0.00009 -0.00016 -0.00007 2.04773 R25 2.62483 -0.00008 0.00011 -0.00013 -0.00003 2.62480 R26 2.04811 -0.00004 0.00009 -0.00016 -0.00007 2.04804 R27 2.04827 -0.00003 -0.00009 -0.00004 -0.00013 2.04814 R28 2.88433 0.00005 0.00028 0.00025 0.00053 2.88486 R29 2.06714 0.00018 0.00093 -0.00002 0.00090 2.06804 R30 2.06205 -0.00006 -0.00015 -0.00044 -0.00059 2.06147 R31 2.88686 -0.00054 0.00312 -0.00176 0.00136 2.88822 R32 2.06475 0.00003 -0.00113 0.00098 -0.00015 2.06459 R33 2.06316 -0.00026 0.00060 -0.00092 -0.00032 2.06284 R34 2.88326 -0.00001 0.00048 -0.00030 0.00018 2.88344 R35 2.72783 -0.00110 -0.00501 -0.00041 -0.00472 2.72310 R36 2.69917 -0.00003 -0.00022 0.00122 0.00188 2.70105 R37 2.06149 0.00005 0.00027 -0.00034 -0.00006 2.06142 R38 2.06235 -0.00006 -0.00003 -0.00024 -0.00027 2.06208 R39 2.06167 0.00000 0.00028 -0.00026 0.00002 2.06169 R40 2.69295 0.00015 -0.00099 0.00145 0.00002 2.69297 R41 2.88302 -0.00018 0.00254 -0.00145 0.00015 2.88318 R42 2.07032 0.00014 0.00043 -0.00045 -0.00002 2.07030 R43 2.06314 -0.00011 0.00007 -0.00019 -0.00013 2.06301 R44 2.68888 -0.00024 -0.00058 0.00038 -0.00036 2.68852 R45 2.05968 -0.00007 0.00050 -0.00028 0.00022 2.05990 R46 2.07117 0.00017 0.00055 -0.00075 -0.00020 2.07097 A1 1.89076 -0.00024 -0.00059 -0.00023 -0.00075 1.89001 A2 1.86286 -0.00012 -0.00336 -0.00003 -0.00341 1.85945 A3 1.89577 0.00047 0.00593 -0.00052 0.00543 1.90120 A4 1.91374 0.00014 0.00058 -0.00127 -0.00068 1.91306 A5 1.96672 -0.00019 -0.00344 0.00155 -0.00187 1.96485 A6 1.93054 -0.00006 0.00081 0.00041 0.00120 1.93174 A7 1.87872 -0.00000 -0.00055 -0.00117 -0.00172 1.87699 A8 2.15783 -0.00038 -0.00046 -0.00042 -0.00087 2.15697 A9 2.06282 0.00022 0.00008 0.00033 0.00041 2.06323 A10 2.06253 0.00016 0.00036 0.00009 0.00045 2.06298 A11 2.10944 -0.00007 0.00010 -0.00018 -0.00008 2.10936 A12 2.10302 -0.00003 0.00026 -0.00005 0.00021 2.10323 A13 2.07073 0.00011 -0.00036 0.00022 -0.00014 2.07059 A14 2.10056 -0.00003 -0.00030 0.00010 -0.00021 2.10035 A15 2.08616 0.00000 0.00002 -0.00000 0.00002 2.08618 A16 2.09646 0.00002 0.00028 -0.00009 0.00019 2.09665 A17 2.08277 0.00004 -0.00007 0.00007 -0.00001 2.08276 A18 2.10027 -0.00001 0.00011 -0.00002 0.00009 2.10037 A19 2.10015 -0.00003 -0.00004 -0.00005 -0.00008 2.10006 A20 2.09810 -0.00002 0.00034 -0.00010 0.00024 2.09834 A21 2.09569 0.00001 -0.00023 -0.00002 -0.00025 2.09544 A22 2.08939 0.00001 -0.00010 0.00012 0.00002 2.08940 A23 2.11296 -0.00009 -0.00040 0.00002 -0.00038 2.11257 A24 2.07841 0.00003 -0.00076 0.00006 -0.00071 2.07771 A25 2.09181 0.00005 0.00117 -0.00008 0.00109 2.09291 A26 2.12191 0.00023 -0.00078 0.00153 0.00078 2.12269 A27 2.09103 -0.00017 0.00079 -0.00127 -0.00045 2.09058 A28 2.07018 -0.00007 -0.00012 -0.00020 -0.00031 2.06986 A29 2.10384 0.00001 0.00003 -0.00003 -0.00000 2.10383 A30 2.08268 0.00003 0.00045 0.00029 0.00075 2.08342 A31 2.09667 -0.00004 -0.00049 -0.00026 -0.00074 2.09593 A32 2.10228 0.00002 0.00004 0.00017 0.00021 2.10248 A33 2.08571 -0.00002 0.00008 -0.00019 -0.00010 2.08560 A34 2.09520 -0.00000 -0.00012 0.00002 -0.00010 2.09510 A35 2.08297 -0.00004 0.00002 -0.00022 -0.00020 2.08277 A36 2.10081 0.00004 -0.00020 0.00034 0.00014 2.10096 A37 2.09939 -0.00000 0.00018 -0.00012 0.00006 2.09945 A38 2.09753 0.00002 0.00001 0.00006 0.00008 2.09760 A39 2.09687 -0.00002 0.00001 -0.00001 -0.00000 2.09687 A40 2.08878 0.00000 -0.00003 -0.00004 -0.00007 2.08870 A41 2.10956 0.00005 0.00002 0.00022 0.00024 2.10980 A42 2.09297 -0.00003 0.00005 -0.00002 0.00003 2.09300 A43 2.08057 -0.00002 -0.00008 -0.00019 -0.00027 2.08030 A44 1.98276 0.00028 0.00389 -0.00204 0.00183 1.98458 A45 1.88393 -0.00001 -0.00127 0.00120 -0.00011 1.88381 A46 1.91360 0.00000 -0.00028 0.00054 0.00027 1.91387 A47 1.90387 -0.00012 0.00146 0.00012 0.00157 1.90544 A48 1.90427 -0.00018 -0.00230 0.00073 -0.00155 1.90273 A49 1.87218 0.00002 -0.00178 -0.00048 -0.00222 1.86996 A50 1.99282 -0.00080 -0.00018 -0.00159 -0.00181 1.99101 A51 1.92427 0.00020 0.00073 -0.00077 -0.00002 1.92425 A52 1.91784 0.00025 0.00047 0.00128 0.00171 1.91956 A53 1.87547 0.00037 0.00204 0.00075 0.00280 1.87828 A54 1.88304 0.00011 -0.00254 -0.00009 -0.00269 1.88035 A55 1.86548 -0.00010 -0.00053 0.00056 0.00008 1.86556 A56 1.94985 0.00036 0.00110 -0.00138 0.00028 1.95012 A57 1.93484 -0.00050 -0.00132 -0.00054 -0.00242 1.93241 A58 1.90454 -0.00009 0.00241 -0.00119 0.00080 1.90534 A59 1.89157 0.00018 0.00192 0.00104 0.00244 1.89401 A60 1.93504 -0.00021 -0.00317 0.00200 -0.00180 1.93324 A61 1.84535 0.00024 -0.00131 0.00019 0.00068 1.84604 A62 1.92676 -0.00004 -0.00357 0.00299 -0.00058 1.92617 A63 1.92506 0.00003 0.00002 -0.00047 -0.00045 1.92461 A64 1.92019 0.00009 0.00306 -0.00163 0.00142 1.92161 A65 1.89936 -0.00001 0.00014 -0.00009 0.00004 1.89940 A66 1.89052 -0.00005 0.00047 -0.00075 -0.00028 1.89024 A67 1.90134 -0.00003 -0.00010 -0.00006 -0.00016 1.90117 A68 1.90911 -0.00010 -0.00178 -0.00075 0.00147 1.91058 A69 1.81056 -0.00003 -0.00162 0.00032 -0.00008 1.81049 A70 1.92004 0.00014 0.00209 -0.00119 0.00046 1.92050 A71 1.90297 -0.00004 0.00120 -0.00012 0.00071 1.90368 A72 1.94718 0.00002 0.00155 -0.00150 -0.00024 1.94694 A73 1.97717 -0.00010 -0.00193 0.00142 -0.00074 1.97643 A74 1.90358 0.00002 -0.00113 0.00096 -0.00005 1.90353 A75 1.79528 -0.00020 -0.00087 -0.00005 0.00018 1.79547 A76 1.98419 0.00003 -0.00379 0.00368 -0.00084 1.98335 A77 1.95218 -0.00003 0.00242 -0.00370 -0.00106 1.95112 A78 1.88862 -0.00004 0.00129 0.00110 0.00204 1.89066 A79 1.93607 0.00030 0.00117 -0.00037 0.00039 1.93646 A80 1.90450 -0.00004 -0.00013 -0.00051 -0.00052 1.90398 A81 1.87803 -0.00018 -0.00100 -0.00079 0.00223 1.88026 D1 0.85424 0.00022 0.11208 0.00512 0.11720 0.97145 D2 2.91379 0.00020 0.11071 0.00350 0.11421 3.02800 D3 -1.28742 0.00031 0.11293 0.00369 0.11662 -1.17080 D4 -2.28321 -0.00018 -0.04833 0.00316 -0.04517 -2.32838 D5 0.85752 -0.00023 -0.04403 0.00302 -0.04102 0.81650 D6 1.97315 0.00002 -0.04434 0.00402 -0.04032 1.93283 D7 -1.16930 -0.00002 -0.04005 0.00388 -0.03617 -1.20547 D8 -0.18528 0.00013 -0.04338 0.00333 -0.04005 -0.22533 D9 2.95546 0.00008 -0.03909 0.00319 -0.03590 2.91955 D10 0.08418 0.00022 0.00156 0.00004 0.00161 0.08579 D11 -3.07072 0.00021 -0.00272 0.00556 0.00285 -3.06788 D12 2.12858 -0.00006 -0.00059 -0.00091 -0.00151 2.12707 D13 -1.02631 -0.00007 -0.00487 0.00461 -0.00028 -1.02659 D14 -1.97510 -0.00025 -0.00401 0.00046 -0.00354 -1.97864 D15 1.15318 -0.00026 -0.00829 0.00598 -0.00230 1.15088 D16 -0.98301 -0.00010 0.00064 -0.00122 -0.00059 -0.98360 D17 1.13057 -0.00009 0.00404 -0.00153 0.00249 1.13306 D18 -3.11859 -0.00007 0.00110 -0.00114 -0.00006 -3.11865 D19 -3.07806 -0.00000 -0.00061 -0.00156 -0.00215 -3.08021 D20 -0.96449 0.00001 0.00279 -0.00187 0.00094 -0.96355 D21 1.06954 0.00003 -0.00015 -0.00148 -0.00162 1.06792 D22 1.05604 -0.00000 0.00051 -0.00133 -0.00081 1.05523 D23 -3.11357 0.00001 0.00391 -0.00165 0.00227 -3.11129 D24 -1.07954 0.00003 0.00097 -0.00125 -0.00028 -1.07982 D25 3.13683 -0.00000 0.00603 -0.00024 0.00578 -3.14057 D26 -0.00345 -0.00001 0.00731 -0.00062 0.00668 0.00324 D27 -0.00390 0.00004 0.00174 -0.00010 0.00163 -0.00227 D28 3.13900 0.00004 0.00301 -0.00048 0.00254 3.14154 D29 -3.13415 0.00001 -0.00664 0.00041 -0.00624 -3.14038 D30 0.00815 -0.00001 -0.00845 -0.00013 -0.00859 -0.00044 D31 0.00664 -0.00004 -0.00260 0.00028 -0.00232 0.00432 D32 -3.13425 -0.00005 -0.00441 -0.00026 -0.00467 -3.13892 D33 -0.00052 -0.00002 0.00020 -0.00010 0.00010 -0.00042 D34 -3.13997 -0.00002 0.00054 -0.00041 0.00013 -3.13984 D35 3.13979 -0.00001 -0.00106 0.00027 -0.00079 3.13900 D36 0.00033 -0.00001 -0.00071 -0.00005 -0.00076 -0.00043 D37 0.00232 -0.00001 -0.00132 0.00012 -0.00119 0.00113 D38 -3.14059 0.00000 0.00030 -0.00040 -0.00010 -3.14069 D39 -3.14142 -0.00001 -0.00167 0.00044 -0.00122 3.14054 D40 -0.00115 0.00000 -0.00005 -0.00008 -0.00013 -0.00128 D41 0.00038 0.00002 0.00047 0.00005 0.00052 0.00090 D42 3.13686 0.00002 0.00161 -0.00001 0.00160 3.13847 D43 -3.13989 0.00001 -0.00115 0.00057 -0.00058 -3.14046 D44 -0.00341 0.00001 -0.00000 0.00051 0.00051 -0.00290 D45 -0.00495 0.00001 0.00152 -0.00026 0.00126 -0.00369 D46 3.13593 0.00002 0.00335 0.00029 0.00363 3.13957 D47 -3.14145 0.00001 0.00038 -0.00020 0.00018 -3.14127 D48 -0.00057 0.00002 0.00220 0.00035 0.00255 0.00199 D49 3.12441 0.00002 -0.00261 0.00364 0.00102 3.12543 D50 -0.01771 0.00002 -0.00367 0.00517 0.00149 -0.01622 D51 -0.00403 0.00003 0.00160 -0.00180 -0.00020 -0.00423 D52 3.13703 0.00003 0.00054 -0.00027 0.00027 3.13730 D53 -3.12173 -0.00003 0.00413 -0.00496 -0.00084 -3.12257 D54 0.03368 -0.00004 0.00471 -0.00517 -0.00047 0.03321 D55 0.00695 -0.00004 -0.00003 0.00040 0.00036 0.00732 D56 -3.12082 -0.00005 0.00054 0.00019 0.00074 -3.12009 D57 -0.00153 0.00001 -0.00154 0.00158 0.00004 -0.00148 D58 -3.14146 -0.00002 -0.00181 0.00098 -0.00082 3.14091 D59 3.14060 0.00001 -0.00046 0.00004 -0.00043 3.14017 D60 0.00067 -0.00002 -0.00072 -0.00056 -0.00129 -0.00062 D61 0.00424 -0.00003 -0.00012 0.00007 -0.00005 0.00419 D62 -3.14087 -0.00002 0.00140 -0.00126 0.00014 -3.14073 D63 -3.13902 -0.00000 0.00014 0.00068 0.00082 -3.13820 D64 -0.00095 0.00001 0.00166 -0.00066 0.00101 0.00006 D65 -0.00135 0.00002 0.00169 -0.00147 0.00022 -0.00113 D66 3.13457 0.00002 0.00043 -0.00020 0.00022 3.13479 D67 -3.13942 0.00001 0.00017 -0.00014 0.00003 -3.13940 D68 -0.00351 0.00001 -0.00109 0.00113 0.00004 -0.00347 D69 -0.00431 0.00001 -0.00162 0.00124 -0.00038 -0.00469 D70 3.12356 0.00002 -0.00219 0.00145 -0.00075 3.12282 D71 -3.14025 0.00001 -0.00036 -0.00002 -0.00039 -3.14064 D72 -0.01238 0.00002 -0.00093 0.00018 -0.00075 -0.01313 D73 3.05773 -0.00014 -0.01612 -0.00043 -0.01653 3.04120 D74 -1.11228 -0.00007 -0.01304 -0.00115 -0.01417 -1.12644 D75 0.93951 0.00009 -0.01288 -0.00016 -0.01305 0.92646 D76 0.95536 -0.00022 -0.01800 -0.00070 -0.01871 0.93665 D77 3.06854 -0.00015 -0.01492 -0.00142 -0.01635 3.05219 D78 -1.16285 0.00000 -0.01476 -0.00043 -0.01523 -1.17809 D79 -1.08473 -0.00007 -0.01549 -0.00060 -0.01607 -1.10080 D80 1.02845 -0.00000 -0.01240 -0.00132 -0.01371 1.01474 D81 3.08024 0.00015 -0.01224 -0.00033 -0.01259 3.06765 D82 -3.10709 -0.00006 -0.01569 -0.00296 -0.01870 -3.12579 D83 -0.99533 0.00007 -0.01351 -0.00295 -0.01708 -1.01240 D84 1.03015 0.00002 -0.01405 -0.00374 -0.01716 1.01300 D85 1.03608 -0.00006 -0.01802 -0.00147 -0.01953 1.01656 D86 -3.13534 0.00007 -0.01583 -0.00146 -0.01791 3.12994 D87 -1.10986 0.00002 -0.01638 -0.00225 -0.01799 -1.12785 D88 -0.96975 -0.00019 -0.01721 -0.00245 -0.01968 -0.98943 D89 1.14201 -0.00006 -0.01503 -0.00244 -0.01806 1.12395 D90 -3.11569 -0.00011 -0.01557 -0.00322 -0.01814 -3.13383 D91 -3.09271 -0.00008 -0.00575 -0.00164 -0.00743 -3.10014 D92 -0.99303 -0.00010 -0.00787 -0.00014 -0.00804 -1.00107 D93 1.10489 -0.00005 -0.00602 -0.00156 -0.00762 1.09728 D94 1.05376 0.00019 -0.00614 -0.00079 -0.00624 1.04752 D95 -3.12975 0.00017 -0.00826 0.00072 -0.00685 -3.13660 D96 -1.03183 0.00022 -0.00641 -0.00070 -0.00642 -1.03825 D97 -0.96422 -0.00009 -0.00411 -0.00272 -0.00748 -0.97170 D98 1.13546 -0.00011 -0.00623 -0.00121 -0.00809 1.12737 D99 -3.04980 -0.00006 -0.00438 -0.00263 -0.00767 -3.05747 D100 2.13739 -0.00012 -0.00977 -0.00100 -0.01101 2.12638 D101 -1.99996 0.00013 -0.00809 -0.00237 -0.01059 -2.01055 D102 0.07558 0.00011 -0.01140 0.00058 -0.01109 0.06449 D103 -2.50171 0.00014 0.01426 -0.00013 0.01399 -2.48772 D104 1.62672 -0.00012 0.01339 0.00109 0.01429 1.64101 D105 -0.41978 -0.00036 0.01338 -0.00127 0.01193 -0.40785 D106 0.26681 0.00016 0.00533 0.00054 0.00582 0.27263 D107 -1.81805 0.00008 0.00340 0.00270 0.00592 -1.81213 D108 2.37835 0.00001 0.00280 0.00232 0.00527 2.38362 D109 -0.50854 -0.00033 0.00338 -0.00147 0.00191 -0.50663 D110 -2.54632 -0.00018 0.00426 -0.00451 -0.00023 -2.54655 D111 1.57014 -0.00012 0.00546 -0.00373 0.00197 1.57211 D112 1.55768 -0.00017 0.00568 -0.00344 0.00229 1.55996 D113 -0.48010 -0.00002 0.00656 -0.00647 0.00014 -0.47996 D114 -2.64683 0.00004 0.00776 -0.00570 0.00234 -2.64448 D115 -2.56938 -0.00021 0.00392 -0.00225 0.00147 -2.56790 D116 1.67603 -0.00006 0.00480 -0.00529 -0.00067 1.67536 D117 -0.49070 0.00000 0.00600 -0.00451 0.00153 -0.48917 D118 0.57369 0.00035 -0.01133 0.00161 -0.00867 0.56502 D119 2.67839 0.00026 -0.01560 0.00631 -0.00860 2.66979 D120 -1.51618 0.00036 -0.01420 0.00616 -0.00772 -1.52390 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.170019 0.001800 NO RMS Displacement 0.040473 0.001200 NO Predicted change in Energy=-3.953827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090753 -0.157617 0.067583 2 8 0 -0.236035 -0.323568 1.490509 3 1 0 0.287268 0.364519 1.918419 4 6 0 1.410624 -0.190282 -0.271871 5 6 0 2.031615 0.732640 -1.112809 6 6 0 3.397159 0.648717 -1.382549 7 6 0 4.163207 -0.359634 -0.814823 8 6 0 3.553970 -1.288186 0.026358 9 6 0 2.194657 -1.204166 0.291415 10 1 0 1.725971 -1.929646 0.944450 11 1 0 4.140498 -2.082274 0.473777 12 1 0 5.224473 -0.424365 -1.023753 13 1 0 3.858049 1.378542 -2.038096 14 1 0 1.461398 1.531110 -1.568092 15 6 0 -0.791919 -1.354270 -0.585121 16 6 0 -1.498524 -2.288813 0.170634 17 6 0 -2.143534 -3.357509 -0.447973 18 6 0 -2.093568 -3.506841 -1.828180 19 6 0 -1.387338 -2.579719 -2.589272 20 6 0 -0.741362 -1.516382 -1.971770 21 1 0 -0.181470 -0.813860 -2.578132 22 1 0 -1.334504 -2.687149 -3.666415 23 1 0 -2.596459 -4.338193 -2.307944 24 1 0 -2.687581 -4.074573 0.156100 25 1 0 -1.542448 -2.177762 1.244706 26 6 0 -0.766398 1.168329 -0.354608 27 6 0 -2.236436 1.262937 0.046074 28 6 0 -2.875106 2.621221 -0.242218 29 6 0 -4.335318 2.663922 0.198433 30 1 0 -4.780359 3.626993 -0.055348 31 1 0 -4.902428 1.872950 -0.295003 32 1 0 -4.405078 2.528279 1.278717 33 8 0 -2.161635 3.674122 0.435169 34 6 0 -1.697747 4.624395 -0.520123 35 6 0 -2.505164 4.301468 -1.773755 36 8 0 -2.758237 2.908092 -1.637583 37 1 0 -1.954907 4.460863 -2.701130 38 1 0 -3.442436 4.868158 -1.811190 39 1 0 -0.623196 4.493314 -0.688657 40 1 0 -1.878656 5.631156 -0.138662 41 1 0 -2.821224 0.504350 -0.479474 42 1 0 -2.345586 1.064062 1.113848 43 1 0 -0.213678 1.990916 0.109589 44 1 0 -0.683583 1.294623 -1.434985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439918 0.000000 3 H 1.959877 0.964581 0.000000 4 C 1.539620 2.415624 2.523312 0.000000 5 C 2.586567 3.610412 3.516617 1.394486 0.000000 6 C 3.862459 4.732854 4.544071 2.425664 1.394459 7 C 4.349210 4.966809 4.797698 2.810727 2.413616 8 C 3.816266 4.175927 4.121003 2.426575 2.774708 9 C 2.523581 2.849832 2.957371 1.399985 2.397841 10 H 2.685045 2.593672 2.877790 2.145756 3.378387 11 H 4.666131 4.825022 4.787606 3.404091 3.858546 12 H 5.432660 6.012389 5.801267 3.894298 3.397195 13 H 4.731459 5.666547 5.425193 3.401565 2.146906 14 H 2.817163 3.959312 3.859440 2.155449 1.081658 15 C 1.532852 2.383190 3.222824 2.510815 3.550492 16 C 2.556254 2.682934 3.644719 3.614248 4.820610 17 C 3.836536 4.074440 5.036079 4.763862 5.882448 18 C 4.338489 4.959572 5.890060 5.069618 5.958363 19 C 3.821856 4.802117 5.638450 4.348373 4.984065 20 C 2.535447 3.696693 4.441783 3.046185 3.672236 21 H 2.727397 4.098439 4.671966 2.870968 3.071902 22 H 4.678482 5.778150 6.567586 5.029215 5.435680 23 H 5.422076 6.009747 6.949354 6.116165 6.968555 24 H 4.700414 4.675549 5.626814 5.662699 6.854943 25 H 2.752094 2.281484 3.203895 3.869202 5.177088 26 C 1.546892 2.431357 2.631154 2.567507 2.931479 27 C 2.573401 2.933427 3.268319 3.938779 4.454265 28 C 3.945953 4.317270 4.445410 5.125711 5.329219 29 C 5.098484 5.234374 5.441866 6.433003 6.781374 30 H 6.027503 6.216710 6.341950 7.276452 7.476529 31 H 5.235159 5.457835 5.840166 6.641693 7.074607 32 H 5.224394 5.055572 5.206648 6.604339 7.097516 33 O 4.371030 4.561053 4.376143 5.309856 5.350878 34 C 5.078925 5.537290 5.294650 5.736264 5.422654 35 C 5.394752 6.098797 6.076955 6.145313 5.809969 36 O 4.406999 5.156558 5.328228 5.370708 5.286839 37 H 5.698351 6.589017 6.568685 6.233879 5.684608 38 H 6.326293 6.938028 6.935664 7.177013 6.896048 39 H 4.741999 5.301038 4.967166 5.123105 4.622834 40 H 6.062098 6.388360 6.054773 6.687769 6.343078 41 H 2.862332 3.354025 3.928379 4.293501 4.899314 42 H 2.769737 2.552958 2.840531 4.195559 4.922167 43 H 2.152457 2.695232 2.483542 2.746178 2.849360 44 H 2.172132 3.373033 3.612888 2.818418 2.791401 6 7 8 9 10 6 C 0.000000 7 C 1.387773 0.000000 8 C 2.400251 1.393185 0.000000 9 C 2.771524 2.410847 1.387460 0.000000 10 H 3.854316 3.391179 2.143815 1.082794 0.000000 11 H 3.384791 2.151393 1.083870 2.142575 2.464705 12 H 2.149259 1.083571 2.153950 3.393750 4.287098 13 H 1.083884 2.147272 3.386130 3.855369 4.938162 14 H 2.135466 3.382617 3.856107 3.387797 4.284822 15 C 4.711287 5.059183 4.389194 3.116165 3.001735 16 C 5.916855 6.062017 5.152646 3.851056 3.335440 17 C 6.900910 6.992625 6.080184 4.899335 4.353240 18 C 6.900387 7.076654 6.344795 5.308849 4.976334 19 C 5.896642 6.235863 5.738127 4.798041 4.754206 20 C 4.707674 5.170240 4.742833 3.720174 3.842247 21 H 4.046621 4.710817 4.578413 3.746014 4.158352 22 H 6.223559 6.616172 6.284174 5.506236 5.585731 23 H 7.851693 7.984449 7.251157 6.287574 5.921365 24 H 7.854997 7.853455 6.836501 5.665139 4.970075 25 H 6.268268 6.332594 5.314997 3.977764 3.291546 26 C 4.319938 5.181454 4.984494 3.848886 4.182930 27 C 5.844281 6.658025 6.327512 5.077536 5.167236 28 C 6.673263 7.664935 7.529184 6.373449 6.579398 29 C 8.145659 9.077087 8.825510 7.590212 7.641769 30 H 8.803602 9.821271 9.676089 8.491831 8.614416 31 H 8.459589 9.350956 9.033644 7.757651 7.741553 32 H 8.455176 9.281081 8.915170 7.646072 7.587792 33 O 6.584632 7.605084 7.580223 6.541838 6.839230 34 C 6.519806 7.699232 7.927029 7.055603 7.538055 35 C 6.952197 8.192227 8.437875 7.527632 8.007367 36 O 6.561915 7.698140 7.760246 6.720332 7.083695 37 H 6.701920 8.014154 8.416560 7.633267 8.226647 38 H 8.047824 9.282691 9.498782 8.548151 8.973077 39 H 5.605860 6.817380 7.168382 6.431338 7.031361 40 H 7.362485 8.535272 8.798747 7.968593 8.445839 41 H 6.285275 7.045651 6.641698 5.354658 5.350596 42 H 6.275639 6.936214 6.443638 5.141504 5.056536 43 H 4.131116 5.053389 4.995459 4.005207 4.453093 44 H 4.131876 5.158734 5.173324 4.184336 4.675850 11 12 13 14 15 11 H 0.000000 12 H 2.483194 0.000000 13 H 4.285618 2.479210 0.000000 14 H 4.939974 4.275619 2.447062 0.000000 15 C 5.097057 6.103613 5.585839 3.790658 0.000000 16 C 5.650940 7.078235 6.857175 5.135769 1.394212 17 C 6.478033 7.951250 7.808820 6.176472 2.420462 18 C 6.796468 7.981384 7.702777 6.171417 2.805895 19 C 6.339297 7.128284 6.594369 5.104608 2.423400 20 C 5.489398 6.138601 5.435031 3.781840 1.397008 21 H 5.440811 5.638441 4.627740 3.036130 2.153319 22 H 6.890770 7.424556 6.792928 5.478480 3.400785 23 H 7.629792 8.839353 8.626387 7.173724 3.889509 24 H 7.119891 8.792990 8.797513 7.184049 3.397498 25 H 5.735794 7.349253 7.251859 5.539916 2.142359 26 C 5.943927 6.234979 4.925833 2.562661 2.533237 27 C 7.213782 7.723773 6.442039 4.043690 3.055291 28 C 8.476687 8.688473 7.078474 4.663856 4.501309 29 C 9.718109 10.120319 8.589850 6.164884 5.414379 30 H 10.604593 10.837342 9.143791 6.755787 6.403225 31 H 9.899966 10.409748 8.945880 6.498915 5.234062 32 H 9.743305 10.331879 8.977884 6.596530 5.621655 33 O 8.535483 8.572085 6.900965 4.661752 5.310541 34 C 8.947198 8.582584 6.611102 4.543881 6.047246 35 C 9.485166 9.090835 7.007413 4.842602 6.027888 36 O 8.772351 8.672123 6.802586 4.439170 4.810594 37 H 9.489291 8.844351 6.612924 4.640945 6.296492 38 H 10.537099 10.185586 8.094812 5.936546 6.873652 39 H 8.202584 7.647946 5.621774 3.727410 5.850934 40 H 9.803178 9.375882 7.389340 5.478103 7.083537 41 H 7.487649 8.117388 6.914203 4.536539 2.753853 42 H 7.237293 8.005657 6.965539 4.680179 3.338968 43 H 5.973471 6.057353 4.643975 2.414936 3.465149 44 H 6.190199 6.166778 4.582271 2.162080 2.783997 16 17 18 19 20 16 C 0.000000 17 C 1.393134 0.000000 18 C 2.415145 1.389161 0.000000 19 C 2.777421 2.400407 1.391969 0.000000 20 C 2.399966 2.770883 2.410603 1.388985 0.000000 21 H 3.386123 3.854533 3.386841 2.138340 1.083831 22 H 3.861155 3.385600 2.151089 1.083776 2.143440 23 H 3.398348 2.150901 1.083614 2.152522 3.393673 24 H 2.145462 1.084007 2.147682 3.385600 3.854860 25 H 1.080691 2.149015 3.393054 3.858111 3.380072 26 C 3.572634 4.731641 5.078386 4.407624 3.134248 27 C 3.629731 4.647712 5.126794 4.736245 3.745871 28 C 5.116039 6.026836 6.378027 5.896770 4.966283 29 C 5.707692 6.440449 6.871020 6.630057 5.924630 30 H 6.768919 7.475979 7.826453 7.513763 6.814725 31 H 5.396633 5.915454 6.259590 6.119296 5.622596 32 H 5.734133 6.537472 7.170674 7.082354 6.351989 33 O 6.005521 7.086897 7.529516 6.989801 5.895071 34 C 6.950488 7.994669 8.245283 7.501800 6.382092 35 C 6.944478 7.781285 7.819339 7.018927 6.082564 36 O 5.644851 6.407089 6.452091 5.735952 4.873955 37 H 7.349384 8.138750 8.016582 7.064308 6.142647 38 H 7.676499 8.438430 8.482944 7.765288 6.934258 39 H 6.892156 8.000299 8.213586 7.363698 6.146282 40 H 7.935116 8.997885 9.295357 8.582852 7.465991 41 H 3.158153 3.920996 4.293966 4.002344 3.261308 42 H 3.584541 4.693655 5.441709 5.282848 4.330504 43 H 4.468852 5.713219 6.124889 5.436178 4.112377 44 H 4.010380 4.974734 5.019633 4.103435 2.862381 21 22 23 24 25 21 H 0.000000 22 H 2.454192 0.000000 23 H 4.280899 2.482725 0.000000 24 H 4.938508 4.285719 2.479780 0.000000 25 H 4.280956 4.941845 4.289489 2.468660 0.000000 26 C 3.035667 5.114247 6.122616 5.607119 3.788982 27 C 3.927140 5.495383 6.086351 5.357671 3.709009 28 C 4.950955 6.502106 7.264869 6.710252 5.197804 29 C 6.087589 7.250924 7.637746 6.937156 5.686538 30 H 6.872802 8.048734 8.560829 7.983642 6.772695 31 H 5.892289 6.700075 6.924429 6.362552 5.483469 32 H 6.624504 7.815590 7.955104 6.914313 5.508415 33 O 5.756998 7.613995 8.480032 7.771536 5.939974 34 C 6.009087 7.968048 9.183245 8.781178 7.029089 35 C 5.675664 7.334397 8.656641 8.597423 7.212375 36 O 4.623559 6.119633 7.279025 7.209709 5.970900 37 H 5.566230 7.239527 8.831171 9.030739 7.733764 38 H 6.596016 8.060267 9.258474 9.187625 7.911602 39 H 5.650782 7.805899 9.193007 8.853473 7.006153 40 H 7.097161 9.051815 10.227852 9.743840 7.937629 41 H 3.620821 4.748958 5.181124 4.624754 3.435373 42 H 4.673405 6.159934 6.399684 5.238302 3.342391 43 H 3.884798 6.115452 7.181903 6.550765 4.520177 44 H 2.450430 4.610584 6.012468 5.947758 4.469435 26 27 28 29 30 26 C 0.000000 27 C 1.526600 0.000000 28 C 2.563236 1.528381 0.000000 29 C 3.908944 2.528098 1.525849 0.000000 30 H 4.716617 3.474276 2.162519 1.090858 0.000000 31 H 4.196044 2.756078 2.161650 1.091206 1.774543 32 H 4.213930 2.797054 2.159328 1.090999 1.768541 33 O 2.974800 2.443524 1.441005 2.408619 2.664685 34 C 3.583183 3.451111 2.340109 3.364010 3.273122 35 C 3.854069 3.551994 2.303409 3.149690 2.929907 36 O 2.939426 2.411123 1.429334 2.432644 2.666320 37 H 4.214203 4.225296 3.205823 4.159666 3.959632 38 H 4.792864 4.231015 2.798617 3.113596 2.532491 39 H 3.344790 3.684795 2.962286 4.232429 4.293437 40 H 4.604409 4.386739 3.172278 3.866950 3.527534 41 H 2.163047 1.092534 2.130807 2.723195 3.710659 42 H 2.158952 1.091608 2.131679 2.712300 3.723406 43 H 1.094362 2.150706 2.757581 4.177170 4.853713 44 H 1.090881 2.146133 2.825832 4.228262 4.911916 31 32 33 34 35 31 H 0.000000 32 H 1.775784 0.000000 33 O 3.359958 2.656608 0.000000 34 C 4.229789 3.867708 1.425059 0.000000 35 C 3.719044 4.008922 2.321836 1.525712 0.000000 36 O 2.733422 3.370630 2.288895 2.306307 1.422703 37 H 4.601590 5.057411 3.240073 2.202196 1.090052 38 H 3.660829 3.993649 2.848210 2.184082 1.095910 39 H 5.033200 4.694098 2.073851 1.095558 2.180836 40 H 4.826154 4.244952 2.058966 1.091699 2.198661 41 H 2.497700 3.113859 3.364385 4.270671 4.024073 42 H 3.029291 2.532315 2.703120 3.970583 4.341027 43 H 4.707652 4.384456 2.594942 3.087752 3.759859 44 H 4.408250 4.768187 3.368105 3.599012 3.531860 36 37 38 39 40 36 O 0.000000 37 H 2.046355 0.000000 38 H 2.083296 1.780625 0.000000 39 H 2.823436 2.413412 3.057565 0.000000 40 H 3.230403 2.818092 2.413489 1.781392 0.000000 41 H 2.668925 4.619552 4.604584 4.559268 5.223862 42 H 3.337829 5.122983 4.922406 4.239744 4.758693 43 H 3.220032 4.127064 4.732102 2.658363 4.010627 44 H 2.636005 3.639295 4.530226 3.285160 4.681258 41 42 43 44 41 H 0.000000 42 H 1.754475 0.000000 43 H 3.058786 2.532317 0.000000 44 H 2.471243 3.051551 1.758221 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.778168 -0.047944 -0.641936 2 8 0 0.779087 0.082824 -2.075904 3 1 0 0.603585 -0.789809 -2.447560 4 6 0 1.805153 -1.127609 -0.254564 5 6 0 1.542728 -2.150486 0.656174 6 6 0 2.516612 -3.099011 0.966601 7 6 0 3.768374 -3.039513 0.370392 8 6 0 4.042804 -2.021711 -0.540504 9 6 0 3.073069 -1.077620 -0.846043 10 1 0 3.292412 -0.287617 -1.553309 11 1 0 5.017465 -1.962362 -1.010915 12 1 0 4.524871 -3.777050 0.610970 13 1 0 2.288894 -3.885907 1.676351 14 1 0 0.575759 -2.224442 1.135222 15 6 0 1.220273 1.307876 -0.079859 16 6 0 1.436189 2.407675 -0.909105 17 6 0 1.819206 3.634781 -0.372141 18 6 0 1.990054 3.781181 0.998679 19 6 0 1.779539 2.686899 1.832831 20 6 0 1.401192 1.462684 1.296707 21 1 0 1.258656 0.616825 1.959199 22 1 0 1.915240 2.784782 2.903613 23 1 0 2.287231 4.736517 1.414898 24 1 0 1.983175 4.478558 -1.032615 25 1 0 1.303750 2.300927 -1.976325 26 6 0 -0.653897 -0.394055 -0.170481 27 6 0 -1.707571 0.617442 -0.614499 28 6 0 -3.141814 0.214060 -0.273646 29 6 0 -4.150898 1.250089 -0.760072 30 1 0 -5.161721 0.961288 -0.468865 31 1 0 -3.926274 2.227555 -0.330148 32 1 0 -4.116083 1.325454 -1.847908 33 8 0 -3.468701 -1.057386 -0.867838 34 6 0 -3.853665 -1.973894 0.153244 35 6 0 -4.124232 -1.079625 1.359426 36 8 0 -3.252546 0.022846 1.138505 37 1 0 -3.860886 -1.539251 2.312110 38 1 0 -5.169255 -0.751636 1.396436 39 1 0 -3.039488 -2.679958 0.350313 40 1 0 -4.733883 -2.528119 -0.178203 41 1 0 -1.518295 1.588675 -0.151345 42 1 0 -1.651362 0.764846 -1.694647 43 1 0 -0.911164 -1.379879 -0.569972 44 1 0 -0.673056 -0.472988 0.917373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3540028 0.2050026 0.1539903 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.0294468836 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.93D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.001138 -0.001195 0.003240 Ang= -0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.211971506 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021070 0.000095011 -0.000072829 2 8 0.000187869 0.000385870 0.000302914 3 1 -0.000073749 -0.000193232 0.000067899 4 6 0.000049944 -0.000259479 0.000050940 5 6 0.000059295 0.000100983 -0.000041889 6 6 -0.000056266 0.000056309 -0.000009872 7 6 0.000011829 -0.000055579 0.000050333 8 6 0.000107421 0.000033793 -0.000034563 9 6 -0.000100846 0.000038380 0.000006294 10 1 0.000037969 0.000019644 -0.000022874 11 1 -0.000015411 0.000015547 -0.000004376 12 1 -0.000019711 -0.000002436 -0.000006227 13 1 -0.000003072 -0.000015956 0.000007950 14 1 -0.000005935 -0.000017023 0.000001119 15 6 -0.000136319 -0.000169008 -0.000032037 16 6 0.000094361 0.000148307 -0.000043806 17 6 -0.000041479 -0.000077145 -0.000129916 18 6 -0.000061925 -0.000072315 0.000103301 19 6 0.000063600 0.000110894 -0.000050069 20 6 -0.000012538 -0.000106076 -0.000112327 21 1 -0.000072875 0.000023267 0.000000150 22 1 -0.000004550 -0.000003547 0.000011009 23 1 0.000037091 0.000004824 -0.000000512 24 1 0.000010572 0.000021488 0.000006577 25 1 -0.000029931 0.000039891 -0.000010231 26 6 0.000064208 -0.000031567 -0.000098432 27 6 -0.000490782 0.000277527 -0.000238874 28 6 -0.000067677 0.000391898 -0.000136355 29 6 0.000148051 -0.000009638 -0.000133638 30 1 0.000004687 0.000088001 -0.000049752 31 1 0.000000469 0.000015199 0.000008896 32 1 0.000006915 0.000046635 0.000044649 33 8 -0.000213730 -0.000179240 0.000446086 34 6 0.000232284 -0.000091377 -0.000473118 35 6 -0.000536824 -0.000091753 0.000647775 36 8 0.001120680 -0.000526505 -0.000234604 37 1 -0.000246194 -0.000068416 -0.000014703 38 1 -0.000221945 0.000169168 0.000145248 39 1 0.000123345 -0.000082017 -0.000019533 40 1 0.000070963 -0.000111477 0.000003400 41 1 0.000041132 -0.000085953 0.000021173 42 1 0.000011599 0.000060212 -0.000088235 43 1 -0.000012617 0.000121113 0.000033175 44 1 -0.000038838 -0.000014223 0.000099886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120680 RMS 0.000182323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620054 RMS 0.000120385 Search for a local minimum. Step number 14 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -4.18D-05 DEPred=-3.95D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 2.4000D+00 7.1764D-01 Trust test= 1.06D+00 RLast= 2.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00214 0.00283 0.00327 0.00446 Eigenvalues --- 0.00464 0.00595 0.01247 0.01678 0.01810 Eigenvalues --- 0.01848 0.02796 0.02802 0.02817 0.02821 Eigenvalues --- 0.02826 0.02834 0.02844 0.02845 0.02857 Eigenvalues --- 0.02864 0.02864 0.02866 0.02867 0.02870 Eigenvalues --- 0.02879 0.02885 0.03541 0.03795 0.04743 Eigenvalues --- 0.04925 0.05055 0.05093 0.05290 0.05561 Eigenvalues --- 0.05600 0.05622 0.05699 0.06138 0.07351 Eigenvalues --- 0.08411 0.08759 0.09035 0.09048 0.09708 Eigenvalues --- 0.10622 0.11047 0.11247 0.12116 0.12345 Eigenvalues --- 0.12987 0.14537 0.15894 0.15981 0.15982 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16033 0.16052 Eigenvalues --- 0.16210 0.17515 0.18065 0.20063 0.21993 Eigenvalues --- 0.21997 0.22001 0.22013 0.22054 0.22350 Eigenvalues --- 0.23377 0.23574 0.24199 0.25045 0.26038 Eigenvalues --- 0.28168 0.28680 0.28818 0.29299 0.29873 Eigenvalues --- 0.30477 0.31696 0.31827 0.31933 0.31995 Eigenvalues --- 0.32084 0.32130 0.32160 0.32173 0.32296 Eigenvalues --- 0.32548 0.32571 0.33156 0.33200 0.33219 Eigenvalues --- 0.33245 0.33304 0.33322 0.33353 0.33384 Eigenvalues --- 0.33517 0.33727 0.36184 0.38323 0.40897 Eigenvalues --- 0.42241 0.43048 0.45392 0.50282 0.50305 Eigenvalues --- 0.50434 0.50597 0.53449 0.55870 0.56025 Eigenvalues --- 0.56468 0.56602 0.56678 0.56962 0.57066 Eigenvalues --- 0.59766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.89623034D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07215 -0.32324 -0.07607 0.09146 0.44549 RFO-DIIS coefs: -0.60891 0.15018 0.21653 -0.05430 0.08670 Iteration 1 RMS(Cart)= 0.01609763 RMS(Int)= 0.00029051 Iteration 2 RMS(Cart)= 0.00026205 RMS(Int)= 0.00017278 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00017278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72105 0.00033 0.00205 -0.00039 0.00166 2.72271 R2 2.90946 0.00007 -0.00137 0.00168 0.00031 2.90977 R3 2.89667 0.00024 0.00150 -0.00034 0.00116 2.89783 R4 2.92320 -0.00009 -0.00006 -0.00096 -0.00102 2.92218 R5 1.82279 -0.00015 -0.00063 0.00002 -0.00061 1.82218 R6 2.63520 0.00009 0.00003 0.00028 0.00031 2.63550 R7 2.64559 -0.00006 0.00025 -0.00013 0.00011 2.64570 R8 2.63514 -0.00005 -0.00008 -0.00008 -0.00016 2.63499 R9 2.04404 -0.00001 0.00004 -0.00027 -0.00023 2.04381 R10 2.62251 0.00003 0.00020 -0.00015 0.00005 2.62256 R11 2.04824 -0.00002 -0.00004 0.00003 -0.00002 2.04823 R12 2.63274 -0.00005 0.00002 -0.00023 -0.00021 2.63253 R13 2.04765 -0.00002 -0.00004 0.00002 -0.00002 2.04764 R14 2.62192 0.00008 0.00015 0.00007 0.00022 2.62214 R15 2.04822 -0.00002 -0.00006 0.00001 -0.00005 2.04817 R16 2.04618 -0.00004 0.00011 -0.00007 0.00004 2.04623 R17 2.63468 -0.00015 -0.00019 -0.00036 -0.00055 2.63412 R18 2.63996 0.00011 0.00035 0.00006 0.00041 2.64037 R19 2.63264 0.00010 0.00036 -0.00006 0.00031 2.63295 R20 2.04221 -0.00000 -0.00021 0.00039 0.00018 2.04239 R21 2.62513 -0.00006 -0.00015 -0.00008 -0.00022 2.62491 R22 2.04848 -0.00002 -0.00002 0.00002 -0.00000 2.04848 R23 2.63044 0.00006 0.00024 0.00005 0.00029 2.63074 R24 2.04773 -0.00002 -0.00002 -0.00002 -0.00003 2.04770 R25 2.62480 -0.00006 -0.00011 -0.00011 -0.00022 2.62458 R26 2.04804 -0.00001 0.00001 -0.00000 0.00001 2.04805 R27 2.04814 -0.00002 0.00004 -0.00007 -0.00002 2.04812 R28 2.88486 -0.00001 0.00038 0.00025 0.00062 2.88548 R29 2.06804 0.00010 -0.00031 -0.00004 -0.00035 2.06769 R30 2.06147 -0.00010 0.00014 -0.00044 -0.00030 2.06117 R31 2.88822 -0.00062 -0.00102 -0.00038 -0.00140 2.88682 R32 2.06459 0.00003 -0.00005 0.00003 -0.00002 2.06457 R33 2.06284 -0.00010 -0.00026 0.00012 -0.00014 2.06270 R34 2.88344 -0.00019 0.00014 -0.00018 -0.00004 2.88339 R35 2.72310 -0.00016 -0.00045 0.00077 0.00057 2.72368 R36 2.70105 -0.00029 -0.00042 -0.00003 -0.00015 2.70090 R37 2.06142 0.00009 0.00019 -0.00007 0.00012 2.06154 R38 2.06208 -0.00002 0.00000 0.00001 0.00001 2.06209 R39 2.06169 0.00004 0.00007 0.00001 0.00008 2.06176 R40 2.69297 0.00002 0.00129 0.00019 0.00134 2.69431 R41 2.88318 -0.00018 -0.00069 -0.00006 -0.00108 2.88210 R42 2.07030 0.00013 0.00019 0.00004 0.00023 2.07054 R43 2.06301 -0.00011 -0.00021 -0.00003 -0.00024 2.06277 R44 2.68852 -0.00022 -0.00017 -0.00010 -0.00032 2.68820 R45 2.05990 -0.00012 -0.00030 -0.00010 -0.00041 2.05949 R46 2.07097 0.00027 0.00062 -0.00006 0.00056 2.07153 A1 1.89001 -0.00004 -0.00149 0.00150 0.00005 1.89006 A2 1.85945 0.00014 0.00382 -0.00105 0.00277 1.86222 A3 1.90120 -0.00002 -0.00061 -0.00328 -0.00389 1.89732 A4 1.91306 0.00002 -0.00039 0.00055 0.00017 1.91323 A5 1.96485 0.00002 -0.00062 0.00237 0.00177 1.96662 A6 1.93174 -0.00010 -0.00052 -0.00028 -0.00083 1.93091 A7 1.87699 0.00027 0.00149 0.00057 0.00206 1.87905 A8 2.15697 -0.00017 -0.00140 0.00113 -0.00024 2.15672 A9 2.06323 0.00018 0.00098 -0.00037 0.00063 2.06386 A10 2.06298 -0.00001 0.00037 -0.00076 -0.00038 2.06260 A11 2.10936 0.00001 -0.00028 0.00046 0.00018 2.10954 A12 2.10323 -0.00002 -0.00050 0.00026 -0.00023 2.10300 A13 2.07059 0.00000 0.00078 -0.00073 0.00006 2.07065 A14 2.10035 -0.00001 0.00003 0.00003 0.00006 2.10041 A15 2.08618 0.00001 -0.00004 0.00012 0.00008 2.08626 A16 2.09665 -0.00000 0.00001 -0.00015 -0.00014 2.09651 A17 2.08276 0.00001 0.00024 -0.00027 -0.00003 2.08273 A18 2.10037 -0.00001 -0.00009 0.00009 0.00000 2.10037 A19 2.10006 0.00000 -0.00015 0.00018 0.00003 2.10009 A20 2.09834 0.00002 -0.00019 0.00016 -0.00003 2.09831 A21 2.09544 -0.00000 0.00015 -0.00011 0.00005 2.09548 A22 2.08940 -0.00001 0.00003 -0.00005 -0.00002 2.08939 A23 2.11257 -0.00002 -0.00017 0.00038 0.00020 2.11278 A24 2.07771 0.00003 0.00065 -0.00015 0.00052 2.07822 A25 2.09291 -0.00001 -0.00050 -0.00023 -0.00072 2.09219 A26 2.12269 -0.00000 0.00093 -0.00114 -0.00020 2.12248 A27 2.09058 0.00003 -0.00064 0.00093 0.00031 2.09089 A28 2.06986 -0.00003 -0.00033 0.00022 -0.00010 2.06976 A29 2.10383 0.00002 0.00016 -0.00002 0.00014 2.10397 A30 2.08342 -0.00003 -0.00034 -0.00019 -0.00052 2.08290 A31 2.09593 0.00001 0.00017 0.00020 0.00038 2.09631 A32 2.10248 0.00002 0.00008 -0.00009 -0.00001 2.10247 A33 2.08560 -0.00003 -0.00010 -0.00005 -0.00014 2.08546 A34 2.09510 0.00001 0.00002 0.00013 0.00016 2.09526 A35 2.08277 -0.00002 -0.00014 0.00010 -0.00005 2.08273 A36 2.10096 0.00002 0.00024 -0.00008 0.00016 2.10111 A37 2.09945 -0.00000 -0.00010 -0.00002 -0.00011 2.09934 A38 2.09760 -0.00002 -0.00001 -0.00003 -0.00004 2.09756 A39 2.09687 0.00000 -0.00012 0.00004 -0.00008 2.09679 A40 2.08870 0.00001 0.00013 -0.00001 0.00012 2.08882 A41 2.10980 0.00003 0.00025 -0.00018 0.00007 2.10987 A42 2.09300 -0.00001 -0.00024 0.00026 0.00003 2.09303 A43 2.08030 -0.00002 -0.00001 -0.00008 -0.00009 2.08021 A44 1.98458 0.00009 0.00013 -0.00057 -0.00043 1.98415 A45 1.88381 -0.00000 0.00013 0.00018 0.00032 1.88413 A46 1.91387 0.00001 0.00034 -0.00010 0.00026 1.91412 A47 1.90544 -0.00005 -0.00157 -0.00020 -0.00177 1.90368 A48 1.90273 -0.00007 -0.00006 0.00057 0.00050 1.90323 A49 1.86996 0.00002 0.00105 0.00016 0.00121 1.87117 A50 1.99101 -0.00049 -0.00158 0.00045 -0.00108 1.98994 A51 1.92425 0.00010 0.00101 -0.00030 0.00068 1.92493 A52 1.91956 0.00014 -0.00131 0.00023 -0.00097 1.91858 A53 1.87828 0.00027 0.00071 0.00022 0.00088 1.87916 A54 1.88035 0.00007 0.00010 -0.00018 0.00002 1.88037 A55 1.86556 -0.00007 0.00107 -0.00047 0.00058 1.86614 A56 1.95012 0.00032 0.00049 -0.00044 0.00026 1.95039 A57 1.93241 -0.00028 0.00011 -0.00012 -0.00023 1.93218 A58 1.90534 -0.00014 -0.00038 -0.00025 -0.00082 1.90453 A59 1.89401 -0.00003 0.00099 -0.00023 0.00058 1.89459 A60 1.93324 -0.00016 0.00077 0.00037 0.00092 1.93416 A61 1.84604 0.00030 -0.00214 0.00074 -0.00076 1.84528 A62 1.92617 -0.00008 0.00061 0.00053 0.00115 1.92732 A63 1.92461 0.00003 0.00035 -0.00012 0.00023 1.92484 A64 1.92161 0.00000 -0.00022 -0.00045 -0.00068 1.92094 A65 1.89940 0.00002 -0.00027 0.00007 -0.00019 1.89921 A66 1.89024 0.00002 -0.00064 -0.00002 -0.00067 1.88957 A67 1.90117 0.00001 0.00014 -0.00001 0.00013 1.90131 A68 1.91058 -0.00025 -0.00307 -0.00096 -0.00248 1.90811 A69 1.81049 -0.00012 -0.00247 -0.00038 -0.00236 1.80813 A70 1.92050 0.00018 0.00098 -0.00074 0.00009 1.92059 A71 1.90368 -0.00014 0.00035 -0.00060 -0.00044 1.90324 A72 1.94694 0.00007 0.00021 0.00010 0.00019 1.94713 A73 1.97643 0.00003 0.00049 0.00109 0.00150 1.97792 A74 1.90353 -0.00002 0.00036 0.00043 0.00083 1.90436 A75 1.79547 0.00013 -0.00364 0.00026 -0.00291 1.79255 A76 1.98335 -0.00001 0.00197 0.00092 0.00266 1.98602 A77 1.95112 0.00001 -0.00076 -0.00009 -0.00082 1.95030 A78 1.89066 -0.00028 0.00030 -0.00084 -0.00072 1.88994 A79 1.93646 0.00015 0.00198 -0.00040 0.00146 1.93792 A80 1.90398 -0.00001 0.00010 0.00009 0.00023 1.90421 A81 1.88026 -0.00036 -0.00618 -0.00151 -0.00613 1.87413 D1 0.97145 -0.00006 -0.06448 0.00046 -0.06402 0.90743 D2 3.02800 0.00001 -0.06360 0.00131 -0.06232 2.96568 D3 -1.17080 -0.00005 -0.06250 -0.00136 -0.06383 -1.23463 D4 -2.32838 0.00007 0.02555 -0.00005 0.02550 -2.30288 D5 0.81650 0.00005 0.02051 0.00113 0.02164 0.83814 D6 1.93283 -0.00007 0.02202 0.00007 0.02209 1.95491 D7 -1.20547 -0.00010 0.01697 0.00125 0.01822 -1.18725 D8 -0.22533 0.00003 0.02342 -0.00165 0.02178 -0.20354 D9 2.91955 0.00001 0.01838 -0.00046 0.01792 2.93747 D10 0.08579 -0.00001 -0.00700 0.00146 -0.00554 0.08025 D11 -3.06788 -0.00002 -0.00771 0.00258 -0.00513 -3.07300 D12 2.12707 0.00002 -0.00678 0.00293 -0.00386 2.12321 D13 -1.02659 0.00001 -0.00750 0.00405 -0.00345 -1.03004 D14 -1.97864 -0.00001 -0.00821 0.00615 -0.00206 -1.98070 D15 1.15088 -0.00002 -0.00892 0.00727 -0.00165 1.14923 D16 -0.98360 -0.00008 -0.00347 0.00121 -0.00227 -0.98587 D17 1.13306 -0.00008 -0.00527 0.00071 -0.00456 1.12850 D18 -3.11865 -0.00006 -0.00375 0.00095 -0.00281 -3.12146 D19 -3.08021 -0.00002 -0.00086 0.00004 -0.00081 -3.08103 D20 -0.96355 -0.00002 -0.00266 -0.00045 -0.00311 -0.96666 D21 1.06792 -0.00000 -0.00114 -0.00022 -0.00135 1.06657 D22 1.05523 0.00002 0.00048 -0.00218 -0.00170 1.05353 D23 -3.11129 0.00002 -0.00132 -0.00267 -0.00399 -3.11529 D24 -1.07982 0.00004 0.00020 -0.00244 -0.00224 -1.08206 D25 -3.14057 -0.00002 -0.00409 0.00018 -0.00393 3.13869 D26 0.00324 -0.00002 -0.00487 0.00048 -0.00441 -0.00117 D27 -0.00227 0.00000 0.00094 -0.00100 -0.00006 -0.00233 D28 3.14154 0.00000 0.00016 -0.00071 -0.00055 3.14100 D29 -3.14038 0.00002 0.00461 -0.00031 0.00429 -3.13610 D30 -0.00044 0.00001 0.00597 -0.00058 0.00537 0.00493 D31 0.00432 -0.00000 -0.00018 0.00081 0.00063 0.00495 D32 -3.13892 -0.00001 0.00118 0.00053 0.00172 -3.13720 D33 -0.00042 -0.00000 -0.00096 0.00049 -0.00047 -0.00089 D34 -3.13984 -0.00001 -0.00102 0.00045 -0.00057 -3.14041 D35 3.13900 -0.00000 -0.00020 0.00020 -0.00000 3.13899 D36 -0.00043 -0.00000 -0.00026 0.00016 -0.00010 -0.00052 D37 0.00113 -0.00000 0.00021 0.00024 0.00045 0.00158 D38 -3.14069 -0.00000 0.00001 -0.00013 -0.00011 -3.14080 D39 3.14054 0.00000 0.00027 0.00028 0.00054 3.14108 D40 -0.00128 -0.00000 0.00007 -0.00009 -0.00002 -0.00130 D41 0.00090 0.00000 0.00055 -0.00043 0.00012 0.00102 D42 3.13847 0.00000 -0.00025 -0.00022 -0.00047 3.13800 D43 -3.14046 0.00001 0.00074 -0.00007 0.00068 -3.13979 D44 -0.00290 0.00001 -0.00005 0.00014 0.00009 -0.00281 D45 -0.00369 -0.00000 -0.00056 -0.00010 -0.00067 -0.00436 D46 3.13957 0.00000 -0.00192 0.00018 -0.00176 3.13781 D47 -3.14127 -0.00000 0.00023 -0.00031 -0.00008 -3.14135 D48 0.00199 0.00000 -0.00113 -0.00003 -0.00118 0.00081 D49 3.12543 0.00003 0.00058 0.00107 0.00165 3.12708 D50 -0.01622 0.00003 0.00058 0.00152 0.00210 -0.01412 D51 -0.00423 0.00003 0.00128 -0.00004 0.00124 -0.00299 D52 3.13730 0.00003 0.00128 0.00040 0.00169 3.13899 D53 -3.12257 -0.00002 -0.00112 -0.00073 -0.00185 -3.12442 D54 0.03321 -0.00004 -0.00182 -0.00083 -0.00265 0.03056 D55 0.00732 -0.00003 -0.00180 0.00035 -0.00145 0.00587 D56 -3.12009 -0.00005 -0.00250 0.00025 -0.00225 -3.12234 D57 -0.00148 -0.00001 0.00022 -0.00029 -0.00007 -0.00155 D58 3.14091 -0.00001 -0.00045 0.00034 -0.00011 3.14080 D59 3.14017 -0.00001 0.00021 -0.00074 -0.00053 3.13964 D60 -0.00062 -0.00001 -0.00046 -0.00011 -0.00057 -0.00119 D61 0.00419 -0.00002 -0.00122 0.00031 -0.00091 0.00328 D62 -3.14073 -0.00001 -0.00085 0.00016 -0.00069 -3.14142 D63 -3.13820 -0.00002 -0.00054 -0.00033 -0.00087 -3.13907 D64 0.00006 -0.00001 -0.00017 -0.00048 -0.00065 -0.00059 D65 -0.00113 0.00002 0.00070 0.00000 0.00070 -0.00043 D66 3.13479 0.00002 0.00093 -0.00014 0.00079 3.13558 D67 -3.13940 0.00002 0.00033 0.00015 0.00048 -3.13892 D68 -0.00347 0.00001 0.00056 0.00001 0.00057 -0.00290 D69 -0.00469 0.00000 0.00082 -0.00033 0.00049 -0.00420 D70 3.12282 0.00002 0.00152 -0.00023 0.00129 3.12410 D71 -3.14064 0.00001 0.00059 -0.00019 0.00040 -3.14024 D72 -0.01313 0.00002 0.00129 -0.00009 0.00120 -0.01194 D73 3.04120 -0.00011 -0.00580 -0.00016 -0.00599 3.03522 D74 -1.12644 -0.00002 -0.00530 0.00021 -0.00508 -1.13153 D75 0.92646 0.00004 -0.00415 -0.00041 -0.00455 0.92192 D76 0.93665 -0.00013 -0.00496 0.00014 -0.00484 0.93181 D77 3.05219 -0.00004 -0.00446 0.00051 -0.00394 3.04825 D78 -1.17809 0.00002 -0.00331 -0.00011 -0.00340 -1.18149 D79 -1.10080 -0.00008 -0.00529 -0.00026 -0.00558 -1.10638 D80 1.01474 0.00001 -0.00479 0.00011 -0.00468 1.01006 D81 3.06765 0.00006 -0.00364 -0.00051 -0.00414 3.06351 D82 -3.12579 0.00002 0.00739 -0.00061 0.00680 -3.11899 D83 -1.01240 -0.00000 0.00903 -0.00128 0.00755 -1.00485 D84 1.01300 0.00012 0.00637 -0.00060 0.00602 1.01902 D85 1.01656 0.00001 0.00668 -0.00068 0.00599 1.02254 D86 3.12994 -0.00001 0.00832 -0.00136 0.00674 3.13668 D87 -1.12785 0.00011 0.00565 -0.00067 0.00521 -1.12264 D88 -0.98943 -0.00007 0.00504 -0.00015 0.00486 -0.98457 D89 1.12395 -0.00010 0.00668 -0.00082 0.00561 1.12956 D90 -3.13383 0.00002 0.00401 -0.00014 0.00408 -3.12975 D91 -3.10014 -0.00002 0.00671 -0.00138 0.00532 -3.09482 D92 -1.00107 -0.00003 0.00702 -0.00103 0.00597 -0.99510 D93 1.09728 0.00000 0.00727 -0.00140 0.00585 1.10313 D94 1.04752 0.00015 0.00555 -0.00078 0.00504 1.05257 D95 -3.13660 0.00014 0.00586 -0.00043 0.00570 -3.13090 D96 -1.03825 0.00017 0.00612 -0.00080 0.00558 -1.03267 D97 -0.97170 -0.00010 0.00710 -0.00175 0.00511 -0.96660 D98 1.12737 -0.00011 0.00741 -0.00140 0.00576 1.13313 D99 -3.05747 -0.00007 0.00767 -0.00177 0.00564 -3.05183 D100 2.12638 -0.00002 0.00896 0.00037 0.00926 2.13564 D101 -2.01055 0.00017 0.01026 -0.00041 0.00983 -2.00072 D102 0.06449 0.00012 0.01056 0.00030 0.01079 0.07528 D103 -2.48772 -0.00009 -0.01793 -0.00194 -0.01994 -2.50766 D104 1.64101 -0.00028 -0.01880 -0.00146 -0.02033 1.62068 D105 -0.40785 -0.00033 -0.01914 -0.00180 -0.02106 -0.42891 D106 0.27263 0.00015 0.00179 0.00133 0.00312 0.27574 D107 -1.81213 0.00005 0.00245 0.00179 0.00416 -1.80798 D108 2.38362 0.00004 0.00123 0.00209 0.00335 2.38697 D109 -0.50663 -0.00043 -0.01340 -0.00278 -0.01626 -0.52289 D110 -2.54655 -0.00017 -0.01248 -0.00237 -0.01490 -2.56145 D111 1.57211 -0.00017 -0.01353 -0.00314 -0.01663 1.55548 D112 1.55996 -0.00026 -0.01358 -0.00383 -0.01742 1.54254 D113 -0.47996 -0.00000 -0.01265 -0.00343 -0.01606 -0.49602 D114 -2.64448 -0.00000 -0.01371 -0.00420 -0.01780 -2.66228 D115 -2.56790 -0.00021 -0.01255 -0.00237 -0.01503 -2.58293 D116 1.67536 0.00005 -0.01162 -0.00197 -0.01367 1.66169 D117 -0.48917 0.00005 -0.01268 -0.00273 -0.01540 -0.50457 D118 0.56502 0.00043 0.01985 0.00266 0.02281 0.58783 D119 2.66979 0.00036 0.02037 0.00346 0.02403 2.69382 D120 -1.52390 0.00027 0.02188 0.00280 0.02474 -1.49917 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.084558 0.001800 NO RMS Displacement 0.016100 0.001200 NO Predicted change in Energy=-1.172173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090327 -0.155869 0.064978 2 8 0 -0.238229 -0.312452 1.489584 3 1 0 0.329546 0.339854 1.916106 4 6 0 1.411743 -0.191785 -0.271807 5 6 0 2.040191 0.742702 -1.094503 6 6 0 3.406577 0.658298 -1.359357 7 6 0 4.166581 -0.361797 -0.804564 8 6 0 3.550246 -1.301899 0.018235 9 6 0 2.189792 -1.217722 0.277937 10 1 0 1.715878 -1.953543 0.915482 11 1 0 4.131836 -2.105429 0.455052 12 1 0 5.228529 -0.426925 -1.009820 13 1 0 3.873062 1.396874 -2.000982 14 1 0 1.474865 1.550330 -1.539320 15 6 0 -0.792600 -1.354025 -0.585217 16 6 0 -1.497886 -2.287134 0.172997 17 6 0 -2.142274 -3.358168 -0.442572 18 6 0 -2.092878 -3.511001 -1.822299 19 6 0 -1.388744 -2.584426 -2.586279 20 6 0 -0.743764 -1.518872 -1.971823 21 1 0 -0.186571 -0.816226 -2.580501 22 1 0 -1.337003 -2.694193 -3.663245 23 1 0 -2.594625 -4.344355 -2.299742 24 1 0 -2.685253 -4.074121 0.163773 25 1 0 -1.541540 -2.172719 1.246821 26 6 0 -0.765408 1.168468 -0.361173 27 6 0 -2.236449 1.262928 0.037111 28 6 0 -2.871635 2.622704 -0.247897 29 6 0 -4.330036 2.670117 0.198158 30 1 0 -4.775413 3.632506 -0.057872 31 1 0 -4.900553 1.877577 -0.288806 32 1 0 -4.395106 2.540072 1.279463 33 8 0 -2.151348 3.673098 0.426811 34 6 0 -1.700285 4.627108 -0.531950 35 6 0 -2.527549 4.307243 -1.772665 36 8 0 -2.757677 2.909406 -1.643454 37 1 0 -1.999653 4.481669 -2.710027 38 1 0 -3.472838 4.862176 -1.784647 39 1 0 -0.628537 4.495062 -0.717523 40 1 0 -1.874573 5.632243 -0.143552 41 1 0 -2.821353 0.506436 -0.491300 42 1 0 -2.346606 1.061552 1.104236 43 1 0 -0.215487 1.992224 0.103835 44 1 0 -0.680428 1.292884 -1.441438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440796 0.000000 3 H 1.961812 0.964258 0.000000 4 C 1.539782 2.416498 2.498150 0.000000 5 C 2.586684 3.603062 3.486023 1.394648 0.000000 6 C 3.862633 4.726883 4.505350 2.425854 1.394375 7 C 4.349686 4.966678 4.755753 2.811025 2.413610 8 C 3.816981 4.182872 4.082913 2.426865 2.774680 9 C 2.524247 2.860574 2.927482 1.400045 2.397756 10 H 2.686516 2.615589 2.860566 2.146147 3.378603 11 H 4.666862 4.835544 4.750946 3.404300 3.858490 12 H 5.433130 6.012118 5.757519 3.894588 3.397160 13 H 4.731559 5.657610 5.386777 3.401760 2.146872 14 H 2.816863 3.947012 3.836271 2.155351 1.081536 15 C 1.533466 2.386838 3.222585 2.511604 3.560947 16 C 2.556400 2.686913 3.644036 3.613070 4.827468 17 C 3.837031 4.078602 5.034741 4.763001 5.893654 18 C 4.339232 4.963769 5.888369 5.069871 5.975445 19 C 3.822688 4.806059 5.636968 4.350200 5.005274 20 C 2.536398 3.700317 4.441041 3.049168 3.692535 21 H 2.728350 4.101469 4.671442 2.876561 3.097889 22 H 4.679416 5.782009 6.565971 5.031848 5.460414 23 H 5.422806 6.013970 6.947371 6.116154 6.986578 24 H 4.700650 4.679301 5.625199 5.661064 6.864028 25 H 2.751446 2.284327 3.203425 3.866809 5.177864 26 C 1.546353 2.428239 2.659234 2.568708 2.930944 27 C 2.572859 2.929912 3.311649 3.939661 4.454306 28 C 3.943861 4.309154 4.487970 5.125354 5.327025 29 C 5.096967 5.225551 5.485725 6.432681 6.779801 30 H 6.026351 6.208330 6.387390 7.276804 7.475161 31 H 5.234342 5.449418 5.880490 6.642863 7.078913 32 H 5.222470 5.045857 5.250582 6.602195 7.090791 33 O 4.363453 4.546881 4.413995 5.302925 5.335787 34 C 5.081846 5.533847 5.337953 5.742310 5.421830 35 C 5.407065 6.101216 6.124557 6.165375 5.833533 36 O 4.407880 5.152078 5.366936 5.374278 5.292966 37 H 5.731748 6.612332 6.631810 6.278830 5.736735 38 H 6.327975 6.925320 6.971735 7.189599 6.916636 39 H 4.746908 5.304324 5.011953 5.131076 4.620004 40 H 6.060467 6.378413 6.091774 6.688470 6.335401 41 H 2.864716 3.356636 3.968818 4.295904 4.904517 42 H 2.766399 2.545905 2.888212 4.193988 4.917328 43 H 2.152087 2.689302 2.512312 2.749342 2.843485 44 H 2.171726 3.370984 3.633375 2.819478 2.797290 6 7 8 9 10 6 C 0.000000 7 C 1.387802 0.000000 8 C 2.400161 1.393075 0.000000 9 C 2.771416 2.410832 1.387576 0.000000 10 H 3.854227 3.390893 2.143502 1.082816 0.000000 11 H 3.384710 2.151300 1.083843 2.142645 2.464126 12 H 2.149278 1.083562 2.153860 3.393760 4.286732 13 H 1.083875 2.147206 3.385975 3.855253 4.938066 14 H 2.135327 3.382518 3.855956 3.387574 4.285005 15 C 4.720362 5.062223 4.384881 3.107776 2.983954 16 C 5.922620 6.062073 5.145705 3.841044 3.315244 17 C 6.911022 6.993634 6.070039 4.885431 4.324652 18 C 6.916746 7.080543 6.333447 5.292578 4.942443 19 C 5.917406 6.243094 5.729048 4.783046 4.722184 20 C 4.726575 5.178108 4.737714 3.709159 3.817762 21 H 4.071379 4.723387 4.577457 3.738846 4.139408 22 H 6.248891 6.625825 6.275108 5.491007 5.552781 23 H 7.869262 7.988131 7.238025 6.269842 5.885073 24 H 7.862958 7.852812 6.825530 5.651382 4.942861 25 H 6.268228 6.330108 5.309806 3.971599 3.281554 26 C 4.319965 5.182935 4.987137 3.851697 4.187312 27 C 5.844608 6.659350 6.329656 5.079688 5.170891 28 C 6.671596 7.665090 7.530863 6.375219 6.583371 29 C 8.144228 9.076918 8.826559 7.591430 7.644990 30 H 8.802542 9.821978 9.678365 8.494207 8.619062 31 H 8.464108 9.353807 9.034343 7.757258 7.739829 32 H 8.448119 9.277203 8.915160 7.647546 7.594024 33 O 6.570384 7.596900 7.577976 6.541237 6.844950 34 C 6.520437 7.706075 7.938760 7.067577 7.554482 35 C 6.978501 8.218791 8.462234 7.548743 8.026846 36 O 6.568578 7.703885 7.764418 6.723271 7.085839 37 H 6.757943 8.069224 8.467258 7.678700 8.268098 38 H 8.073401 9.306512 9.516823 8.560653 8.981509 39 H 5.604896 6.825673 7.183894 6.447466 7.053191 40 H 7.355873 8.535865 8.805520 7.976135 8.459140 41 H 6.289968 7.048629 6.642814 5.354999 5.349486 42 H 6.271445 6.934770 6.445011 5.143614 5.062628 43 H 4.127910 5.056592 5.003931 4.014901 4.467440 44 H 4.136792 5.161111 5.173215 4.183008 4.672970 11 12 13 14 15 11 H 0.000000 12 H 2.483136 0.000000 13 H 4.285463 2.479100 0.000000 14 H 4.939797 4.275501 2.447045 0.000000 15 C 5.088893 6.106865 5.598235 3.806178 0.000000 16 C 5.639711 7.078425 6.866234 5.147369 1.393918 17 C 6.460614 7.952528 7.824533 6.195151 2.420445 18 C 6.775619 7.985904 7.727329 6.198866 2.806001 19 C 6.321070 7.136410 6.624192 5.137372 2.423536 20 C 5.477704 6.147039 5.460541 3.811742 1.397224 21 H 5.433715 5.651717 4.659858 3.073275 2.153522 22 H 6.871332 7.435548 6.829694 5.516668 3.400982 23 H 7.605719 8.843750 8.653435 7.203215 3.889597 24 H 7.101640 8.792458 8.810758 7.200109 3.397359 25 H 5.728754 7.346705 7.253146 5.542777 2.141853 26 C 5.947068 6.236450 4.925093 2.559818 2.532569 27 C 7.216340 7.725126 6.441886 4.042473 3.052939 28 C 8.479268 8.688696 7.075797 4.659380 4.500061 29 C 9.719831 10.120131 8.587676 6.161950 5.414873 30 H 10.607831 10.838083 9.141654 6.752490 6.403623 31 H 9.899581 10.412919 8.952035 6.505138 5.235111 32 H 9.745208 10.327548 8.968323 6.586478 5.623084 33 O 8.536426 8.563684 6.882506 4.639099 5.304938 34 C 8.961856 8.589533 6.607167 4.534637 6.049850 35 C 9.509600 9.118719 7.034927 4.865628 6.039043 36 O 8.775972 8.678253 6.810453 4.446610 4.812301 37 H 9.539535 8.901214 6.671392 4.694206 6.326699 38 H 10.554375 10.212186 8.125106 5.958882 6.874843 39 H 8.222078 7.656149 5.613415 3.710943 5.852883 40 H 9.813605 9.376460 7.377242 5.461586 7.083338 41 H 7.487607 8.120384 6.920058 4.543737 2.754265 42 H 7.240263 8.004216 6.959819 4.672359 3.332296 43 H 5.984424 6.060514 4.636910 2.398442 3.464857 44 H 6.188949 6.169263 4.588918 2.172820 2.784210 16 17 18 19 20 16 C 0.000000 17 C 1.393296 0.000000 18 C 2.415175 1.389044 0.000000 19 C 2.777391 2.400409 1.392125 0.000000 20 C 2.399828 2.770820 2.410611 1.388870 0.000000 21 H 3.385981 3.854475 3.386841 2.138173 1.083820 22 H 3.861131 3.385566 2.151187 1.083781 2.143413 23 H 3.398446 2.150876 1.083596 2.152580 3.393607 24 H 2.145519 1.084007 2.147672 3.385693 3.854796 25 H 1.080784 2.149469 3.393297 3.858174 3.379886 26 C 3.572541 4.732105 5.078829 4.407251 3.133123 27 C 3.628619 4.646879 5.125272 4.733171 3.741970 28 C 5.115745 6.028325 6.380247 5.897559 4.965120 29 C 5.709295 6.444925 6.877016 6.634344 5.926027 30 H 6.770349 7.480036 7.831916 7.517488 6.815725 31 H 5.397797 5.919862 6.266690 6.125410 5.625593 32 H 5.737601 6.544455 7.178905 7.088206 6.354383 33 O 6.001316 7.084815 7.528160 6.986908 5.889931 34 C 6.953032 7.997998 8.249119 7.504902 6.384453 35 C 6.952094 7.789487 7.830476 7.032350 6.096325 36 O 5.647176 6.411187 6.457211 5.739781 4.875789 37 H 7.374299 8.162397 8.042358 7.093533 6.174844 38 H 7.671078 8.434786 8.486213 7.774184 6.942669 39 H 6.895431 8.002513 8.213518 7.361340 6.144425 40 H 7.934647 8.999365 9.298643 8.585837 7.467246 41 H 3.161786 3.924116 4.294419 3.999342 3.257330 42 H 3.577880 4.687034 5.434816 5.275467 4.323173 43 H 4.467911 5.712947 6.125363 5.436816 4.112813 44 H 4.011379 4.976646 5.021691 4.104376 2.862043 21 22 23 24 25 21 H 0.000000 22 H 2.454096 0.000000 23 H 4.280799 2.482698 0.000000 24 H 4.938455 4.285796 2.479949 0.000000 25 H 4.280702 4.941914 4.289883 2.469089 0.000000 26 C 3.033065 5.113761 6.123341 5.607684 3.788345 27 C 3.921323 5.491852 6.085293 5.357384 3.708095 28 C 4.947409 6.503007 7.268199 6.712055 5.196097 29 C 6.086365 7.255653 7.645520 6.941992 5.685813 30 H 6.871125 8.052857 8.568088 7.988117 6.772060 31 H 5.893222 6.707220 6.933513 6.366717 5.481424 32 H 6.623883 7.821757 7.965411 6.922132 5.509474 33 O 5.749636 7.611446 8.479984 7.770048 5.934464 34 C 6.009807 7.971100 9.187605 8.784395 7.030425 35 C 5.690582 7.349272 8.667898 8.603600 7.216607 36 O 4.622659 6.123576 7.285214 7.213943 5.971656 37 H 5.601048 7.269162 8.855564 9.051537 7.755475 38 H 6.608872 8.074009 9.262656 9.180089 7.899966 39 H 5.645867 7.801576 9.192618 8.856505 7.010815 40 H 7.097241 9.055758 10.232309 9.745007 7.934827 41 H 3.613347 4.744318 5.181896 4.629163 3.440473 42 H 4.665736 6.152543 6.393153 5.232045 3.336011 43 H 3.885086 6.116469 7.182598 6.550106 4.517918 44 H 2.447387 4.611322 6.014923 5.949855 4.469749 26 27 28 29 30 26 C 0.000000 27 C 1.526931 0.000000 28 C 2.561997 1.527640 0.000000 29 C 3.908245 2.527691 1.525826 0.000000 30 H 4.716314 3.474228 2.163372 1.090919 0.000000 31 H 4.196129 2.753445 2.161804 1.091212 1.774477 32 H 4.212802 2.798988 2.158847 1.091039 1.768194 33 O 2.968993 2.442955 1.441308 2.409343 2.668760 34 C 3.586830 3.453840 2.338885 3.358342 3.266557 35 C 3.866440 3.553574 2.298040 3.132617 2.906661 36 O 2.940110 2.409744 1.429253 2.433333 2.666122 37 H 4.244735 4.238294 3.205962 4.143664 3.931902 38 H 4.795825 4.219247 2.781776 3.077568 2.488080 39 H 3.348424 3.688028 2.959352 4.227291 4.286691 40 H 4.604660 4.387996 3.172120 3.862674 3.524367 41 H 2.163823 1.092525 2.130813 2.726352 3.711944 42 H 2.158482 1.091532 2.130990 2.709697 3.722823 43 H 1.094175 2.149561 2.752516 4.171085 4.848670 44 H 1.090722 2.146674 2.827429 4.231393 4.914977 31 32 33 34 35 31 H 0.000000 32 H 1.775906 0.000000 33 O 3.360674 2.654282 0.000000 34 C 4.226199 3.859922 1.425769 0.000000 35 C 3.706247 3.990758 2.319776 1.525141 0.000000 36 O 2.737090 3.370612 2.288418 2.303046 1.422534 37 H 4.588990 5.042225 3.242923 2.203360 1.089838 38 H 3.630943 3.953671 2.837391 2.183220 1.096205 39 H 5.028434 4.690094 2.074627 1.095681 2.180562 40 H 4.824435 4.235514 2.059167 1.091570 2.199094 41 H 2.498820 3.122175 3.364459 4.270642 4.021735 42 H 3.021441 2.532406 2.705033 3.975931 4.340947 43 H 4.702887 4.376237 2.584029 3.090544 3.771763 44 H 4.413602 4.770495 3.364429 3.603378 3.550765 36 37 38 39 40 36 O 0.000000 37 H 2.045529 0.000000 38 H 2.084395 1.780839 0.000000 39 H 2.811564 2.418721 3.059996 0.000000 40 H 3.231628 2.815362 2.416743 1.781917 0.000000 41 H 2.665666 4.626058 4.590169 4.557275 5.224100 42 H 3.336667 5.134801 4.904976 4.249654 4.761409 43 H 3.218225 4.159135 4.734271 2.666353 4.007930 44 H 2.639871 3.676686 4.544798 3.283397 4.684072 41 42 43 44 41 H 0.000000 42 H 1.754786 0.000000 43 H 3.058151 2.531525 0.000000 44 H 2.470794 3.051250 1.758726 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.778353 -0.049947 -0.638163 2 8 0 0.773077 0.075284 -2.073497 3 1 0 0.653813 -0.807049 -2.443708 4 6 0 1.806659 -1.128634 -0.250929 5 6 0 1.537824 -2.164900 0.642896 6 6 0 2.511253 -3.114550 0.950925 7 6 0 3.769097 -3.043452 0.368888 8 6 0 4.050163 -2.012542 -0.524916 9 6 0 3.080924 -1.066857 -0.827607 10 1 0 3.306656 -0.265909 -1.520440 11 1 0 5.029660 -1.943761 -0.983797 12 1 0 4.525279 -3.781863 0.607726 13 1 0 2.278604 -3.911507 1.647716 14 1 0 0.566177 -2.248053 1.110557 15 6 0 1.220908 1.307658 -0.079080 16 6 0 1.438886 2.404504 -0.911199 17 6 0 1.824056 3.632647 -0.377734 18 6 0 1.994885 3.782769 0.992567 19 6 0 1.781132 2.691462 1.830046 20 6 0 1.400476 1.466567 1.297415 21 1 0 1.254284 0.623456 1.962589 22 1 0 1.916081 2.792483 2.900637 23 1 0 2.294314 4.738540 1.406117 24 1 0 1.989672 4.474067 -1.040798 25 1 0 1.305873 2.294559 -1.978116 26 6 0 -0.653151 -0.393643 -0.165010 27 6 0 -1.705769 0.619313 -0.609346 28 6 0 -3.139781 0.213553 -0.273710 29 6 0 -4.149622 1.245166 -0.767818 30 1 0 -5.160849 0.958250 -0.475922 31 1 0 -3.926163 2.225994 -0.344987 32 1 0 -4.113966 1.312323 -1.856205 33 8 0 -3.460206 -1.061405 -0.864625 34 6 0 -3.858898 -1.969415 0.159766 35 6 0 -4.146512 -1.061908 1.351305 36 8 0 -3.254904 0.025909 1.138487 37 1 0 -3.911078 -1.513530 2.314817 38 1 0 -5.188287 -0.720886 1.359913 39 1 0 -3.046467 -2.672160 0.375684 40 1 0 -4.733495 -2.527532 -0.179515 41 1 0 -1.518120 1.589664 -0.143710 42 1 0 -1.646360 0.768214 -1.689041 43 1 0 -0.913252 -1.378326 -0.564969 44 1 0 -0.671414 -0.472035 0.922737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3542761 0.2048631 0.1537571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1815.9198268241 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.11D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.71D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000410 0.000461 0.000333 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.212010057 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056598 0.000249497 0.000088942 2 8 0.000305242 -0.000657185 0.000074507 3 1 -0.000146554 0.000169174 -0.000072436 4 6 -0.000068693 -0.000102713 0.000035634 5 6 -0.000064101 0.000045219 -0.000004984 6 6 -0.000012730 0.000022930 -0.000014202 7 6 0.000007273 -0.000021358 0.000010041 8 6 0.000011111 -0.000014661 -0.000000161 9 6 -0.000079981 0.000000333 0.000028462 10 1 -0.000008222 0.000007330 0.000026643 11 1 -0.000016837 0.000002535 0.000001349 12 1 -0.000014312 0.000000919 0.000004034 13 1 -0.000018069 -0.000005794 0.000009043 14 1 -0.000066520 0.000028622 -0.000009222 15 6 0.000046562 -0.000003509 0.000171224 16 6 0.000009639 0.000064403 0.000060383 17 6 -0.000037001 -0.000023092 -0.000017108 18 6 -0.000014030 -0.000018168 0.000029213 19 6 0.000005185 0.000026491 0.000000604 20 6 0.000030471 0.000055425 0.000000161 21 1 -0.000001974 0.000025889 0.000007103 22 1 0.000002659 0.000003899 0.000016168 23 1 0.000015285 0.000001976 0.000003630 24 1 0.000004621 0.000012830 -0.000005389 25 1 0.000008155 -0.000028880 -0.000029704 26 6 0.000068045 0.000110177 -0.000216870 27 6 -0.000166699 0.000116573 -0.000113238 28 6 -0.000037590 -0.000081668 -0.000190302 29 6 0.000053991 0.000019491 -0.000021309 30 1 0.000020961 0.000034150 -0.000021782 31 1 0.000006491 0.000003917 0.000005500 32 1 -0.000000145 0.000026704 0.000001118 33 8 -0.000129933 0.000018393 0.000254296 34 6 0.000018464 -0.000063499 -0.000211011 35 6 -0.000138793 0.000051348 0.000193999 36 8 0.000497167 -0.000206446 0.000033573 37 1 -0.000100361 0.000010683 -0.000008705 38 1 -0.000080544 0.000053655 0.000093357 39 1 0.000028334 -0.000053608 -0.000046268 40 1 0.000062488 -0.000029716 -0.000012246 41 1 -0.000009051 -0.000025990 0.000005910 42 1 0.000078894 0.000020497 -0.000052659 43 1 0.000014863 0.000078612 -0.000014827 44 1 -0.000027160 0.000074613 -0.000092474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657185 RMS 0.000105533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406373 RMS 0.000078239 Search for a local minimum. Step number 15 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -3.86D-05 DEPred=-1.17D-05 R= 3.29D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.4000D+00 4.4097D-01 Trust test= 3.29D+00 RLast= 1.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00225 0.00265 0.00340 0.00445 Eigenvalues --- 0.00474 0.00572 0.00623 0.01572 0.01810 Eigenvalues --- 0.01836 0.02788 0.02797 0.02812 0.02821 Eigenvalues --- 0.02822 0.02826 0.02844 0.02846 0.02857 Eigenvalues --- 0.02864 0.02864 0.02866 0.02867 0.02870 Eigenvalues --- 0.02874 0.02880 0.03528 0.03825 0.04747 Eigenvalues --- 0.04843 0.05061 0.05118 0.05291 0.05554 Eigenvalues --- 0.05598 0.05613 0.05682 0.06147 0.07409 Eigenvalues --- 0.08414 0.08754 0.09019 0.09211 0.09683 Eigenvalues --- 0.10468 0.11041 0.11249 0.12120 0.12336 Eigenvalues --- 0.12856 0.14747 0.15915 0.15969 0.15981 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16032 0.16049 Eigenvalues --- 0.16241 0.18108 0.18215 0.20003 0.21953 Eigenvalues --- 0.21997 0.22001 0.22001 0.22030 0.22374 Eigenvalues --- 0.23583 0.23634 0.24503 0.25019 0.25991 Eigenvalues --- 0.28212 0.28632 0.28797 0.29302 0.30032 Eigenvalues --- 0.30767 0.31668 0.31840 0.31890 0.31995 Eigenvalues --- 0.32049 0.32106 0.32169 0.32272 0.32347 Eigenvalues --- 0.32507 0.32510 0.33152 0.33195 0.33215 Eigenvalues --- 0.33232 0.33297 0.33319 0.33347 0.33367 Eigenvalues --- 0.33515 0.33700 0.36463 0.38381 0.40983 Eigenvalues --- 0.41854 0.42562 0.45509 0.50283 0.50301 Eigenvalues --- 0.50451 0.50610 0.53452 0.55863 0.55942 Eigenvalues --- 0.56468 0.56602 0.56678 0.56950 0.57029 Eigenvalues --- 0.59761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.73146155D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78308 0.02350 -0.91180 -0.01440 0.21720 RFO-DIIS coefs: 0.16169 -0.37776 -0.16764 0.23397 0.05216 Iteration 1 RMS(Cart)= 0.02031507 RMS(Int)= 0.00029612 Iteration 2 RMS(Cart)= 0.00032841 RMS(Int)= 0.00005383 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72271 0.00004 -0.00071 -0.00040 -0.00111 2.72160 R2 2.90977 -0.00034 0.00053 -0.00067 -0.00014 2.90963 R3 2.89783 -0.00022 0.00070 -0.00161 -0.00091 2.89692 R4 2.92218 0.00018 0.00073 -0.00040 0.00034 2.92252 R5 1.82218 -0.00000 0.00002 0.00030 0.00032 1.82251 R6 2.63550 -0.00006 0.00038 -0.00032 0.00006 2.63556 R7 2.64570 -0.00007 -0.00015 -0.00035 -0.00050 2.64520 R8 2.63499 -0.00003 0.00019 -0.00022 -0.00004 2.63495 R9 2.04381 0.00006 0.00011 0.00011 0.00022 2.04403 R10 2.62256 0.00006 0.00017 -0.00013 0.00005 2.62261 R11 2.04823 -0.00002 0.00004 -0.00005 -0.00001 2.04822 R12 2.63253 0.00004 0.00019 -0.00015 0.00004 2.63257 R13 2.04764 -0.00001 0.00002 -0.00004 -0.00001 2.04762 R14 2.62214 -0.00002 0.00026 -0.00025 0.00001 2.62214 R15 2.04817 -0.00001 0.00001 -0.00001 -0.00000 2.04816 R16 2.04623 0.00001 -0.00027 0.00012 -0.00015 2.04608 R17 2.63412 -0.00001 0.00018 -0.00027 -0.00009 2.63403 R18 2.64037 -0.00006 0.00019 -0.00029 -0.00009 2.64028 R19 2.63295 0.00001 0.00036 -0.00031 0.00005 2.63300 R20 2.04239 -0.00003 -0.00026 0.00021 -0.00005 2.04233 R21 2.62491 -0.00001 0.00004 -0.00013 -0.00009 2.62482 R22 2.04848 -0.00001 0.00001 -0.00004 -0.00003 2.04845 R23 2.63074 0.00004 0.00019 -0.00011 0.00009 2.63082 R24 2.04770 -0.00001 -0.00000 -0.00003 -0.00003 2.04767 R25 2.62458 -0.00002 0.00005 -0.00016 -0.00010 2.62448 R26 2.04805 -0.00002 0.00003 -0.00007 -0.00004 2.04801 R27 2.04812 0.00001 0.00001 -0.00001 -0.00000 2.04812 R28 2.88548 -0.00013 0.00031 -0.00019 0.00013 2.88561 R29 2.06769 0.00006 0.00058 -0.00012 0.00046 2.06815 R30 2.06117 0.00010 -0.00051 0.00037 -0.00014 2.06102 R31 2.88682 -0.00029 -0.00120 0.00009 -0.00111 2.88571 R32 2.06457 0.00002 0.00018 -0.00022 -0.00004 2.06453 R33 2.06270 -0.00006 -0.00034 0.00020 -0.00013 2.06256 R34 2.88339 -0.00009 0.00046 -0.00043 0.00003 2.88342 R35 2.72368 0.00000 -0.00093 0.00136 0.00056 2.72424 R36 2.70090 -0.00016 -0.00001 -0.00041 -0.00035 2.70055 R37 2.06154 0.00003 0.00019 -0.00017 0.00002 2.06156 R38 2.06209 -0.00001 -0.00007 0.00004 -0.00003 2.06206 R39 2.06176 -0.00000 0.00013 -0.00012 0.00001 2.06178 R40 2.69431 0.00005 0.00137 -0.00016 0.00122 2.69553 R41 2.88210 -0.00014 -0.00088 0.00017 -0.00085 2.88125 R42 2.07054 0.00004 -0.00004 -0.00001 -0.00005 2.07049 R43 2.06277 -0.00004 -0.00012 0.00002 -0.00010 2.06267 R44 2.68820 -0.00001 -0.00005 0.00015 0.00004 2.68824 R45 2.05949 -0.00004 -0.00018 -0.00003 -0.00021 2.05929 R46 2.07153 0.00010 0.00037 -0.00016 0.00021 2.07173 A1 1.89006 -0.00008 -0.00131 0.00132 0.00002 1.89008 A2 1.86222 -0.00023 -0.00149 -0.00196 -0.00345 1.85876 A3 1.89732 0.00041 0.00316 0.00130 0.00446 1.90178 A4 1.91323 0.00013 -0.00030 0.00001 -0.00029 1.91294 A5 1.96662 -0.00024 -0.00025 -0.00123 -0.00148 1.96514 A6 1.93091 0.00001 0.00012 0.00054 0.00066 1.93156 A7 1.87905 -0.00014 -0.00048 -0.00119 -0.00167 1.87739 A8 2.15672 -0.00017 -0.00071 0.00009 -0.00063 2.15609 A9 2.06386 0.00002 0.00048 -0.00033 0.00014 2.06400 A10 2.06260 0.00015 0.00025 0.00024 0.00049 2.06309 A11 2.10954 -0.00007 -0.00011 -0.00005 -0.00016 2.10938 A12 2.10300 -0.00001 0.00009 0.00002 0.00010 2.10310 A13 2.07065 0.00008 0.00002 0.00004 0.00006 2.07071 A14 2.10041 -0.00002 -0.00009 -0.00008 -0.00017 2.10024 A15 2.08626 -0.00000 0.00004 0.00001 0.00006 2.08632 A16 2.09651 0.00002 0.00004 0.00007 0.00011 2.09662 A17 2.08273 0.00003 0.00006 -0.00000 0.00006 2.08279 A18 2.10037 -0.00001 -0.00005 -0.00001 -0.00006 2.10030 A19 2.10009 -0.00001 -0.00001 0.00001 0.00000 2.10009 A20 2.09831 -0.00002 0.00007 0.00008 0.00016 2.09846 A21 2.09548 0.00002 -0.00010 0.00007 -0.00002 2.09546 A22 2.08939 -0.00000 0.00002 -0.00015 -0.00013 2.08926 A23 2.11278 -0.00007 -0.00018 -0.00019 -0.00037 2.11240 A24 2.07822 0.00003 -0.00039 0.00011 -0.00028 2.07795 A25 2.09219 0.00004 0.00057 0.00008 0.00065 2.09283 A26 2.12248 0.00004 0.00100 -0.00088 0.00013 2.12261 A27 2.09089 -0.00011 -0.00076 0.00036 -0.00040 2.09048 A28 2.06976 0.00007 -0.00024 0.00052 0.00027 2.07003 A29 2.10397 -0.00003 -0.00007 -0.00012 -0.00019 2.10378 A30 2.08290 0.00003 0.00053 0.00008 0.00061 2.08351 A31 2.09631 -0.00000 -0.00046 0.00004 -0.00041 2.09590 A32 2.10247 -0.00002 0.00026 -0.00023 0.00003 2.10250 A33 2.08546 0.00000 -0.00030 0.00014 -0.00015 2.08530 A34 2.09526 0.00001 0.00004 0.00008 0.00012 2.09538 A35 2.08273 0.00001 -0.00022 0.00024 0.00002 2.08274 A36 2.10111 -0.00000 0.00028 -0.00025 0.00003 2.10114 A37 2.09934 -0.00001 -0.00006 0.00001 -0.00005 2.09929 A38 2.09756 0.00001 -0.00001 0.00003 0.00002 2.09758 A39 2.09679 -0.00000 0.00004 0.00001 0.00004 2.09683 A40 2.08882 -0.00001 -0.00003 -0.00004 -0.00007 2.08876 A41 2.10987 -0.00004 0.00029 -0.00045 -0.00015 2.10971 A42 2.09303 0.00000 -0.00016 0.00019 0.00003 2.09306 A43 2.08021 0.00004 -0.00013 0.00025 0.00012 2.08034 A44 1.98415 0.00002 0.00101 -0.00027 0.00075 1.98490 A45 1.88413 -0.00000 0.00026 -0.00018 0.00009 1.88422 A46 1.91412 0.00006 0.00022 0.00039 0.00061 1.91473 A47 1.90368 0.00000 0.00067 -0.00015 0.00052 1.90420 A48 1.90323 -0.00006 -0.00100 0.00046 -0.00054 1.90269 A49 1.87117 -0.00002 -0.00129 -0.00028 -0.00157 1.86960 A50 1.98994 -0.00024 -0.00172 0.00098 -0.00069 1.98925 A51 1.92493 0.00007 -0.00001 -0.00012 -0.00016 1.92478 A52 1.91858 0.00002 0.00018 -0.00020 0.00006 1.91865 A53 1.87916 0.00010 0.00222 -0.00078 0.00142 1.88058 A54 1.88037 0.00008 -0.00103 0.00058 -0.00037 1.87999 A55 1.86614 -0.00003 0.00034 -0.00054 -0.00022 1.86592 A56 1.95039 0.00014 0.00020 -0.00012 0.00016 1.95055 A57 1.93218 -0.00009 -0.00102 0.00032 -0.00077 1.93141 A58 1.90453 -0.00005 0.00009 0.00035 0.00037 1.90490 A59 1.89459 -0.00004 0.00134 -0.00105 0.00023 1.89482 A60 1.93416 -0.00005 0.00080 -0.00005 0.00069 1.93485 A61 1.84528 0.00009 -0.00149 0.00058 -0.00073 1.84455 A62 1.92732 -0.00006 0.00081 -0.00016 0.00065 1.92797 A63 1.92484 0.00001 0.00024 -0.00017 0.00007 1.92492 A64 1.92094 0.00001 -0.00024 -0.00004 -0.00028 1.92066 A65 1.89921 0.00002 -0.00026 0.00021 -0.00004 1.89916 A66 1.88957 0.00001 -0.00066 0.00014 -0.00052 1.88905 A67 1.90131 0.00000 0.00008 0.00003 0.00011 1.90141 A68 1.90811 -0.00012 -0.00161 -0.00056 -0.00161 1.90650 A69 1.80813 -0.00000 -0.00169 0.00023 -0.00136 1.80677 A70 1.92059 0.00007 0.00121 -0.00142 -0.00022 1.92037 A71 1.90324 -0.00006 -0.00044 0.00062 0.00010 1.90334 A72 1.94713 -0.00002 0.00053 -0.00072 -0.00024 1.94689 A73 1.97792 0.00001 -0.00004 0.00110 0.00107 1.97899 A74 1.90436 0.00000 0.00037 0.00015 0.00053 1.90490 A75 1.79255 0.00001 -0.00263 0.00057 -0.00205 1.79050 A76 1.98602 0.00000 0.00140 0.00036 0.00176 1.98778 A77 1.95030 -0.00001 -0.00051 -0.00014 -0.00066 1.94965 A78 1.88994 -0.00008 -0.00018 0.00018 -0.00003 1.88991 A79 1.93792 0.00007 0.00196 -0.00123 0.00075 1.93867 A80 1.90421 0.00000 -0.00006 0.00022 0.00016 1.90437 A81 1.87413 -0.00009 -0.00387 -0.00028 -0.00375 1.87038 D1 0.90743 0.00010 0.07096 0.00015 0.07112 0.97854 D2 2.96568 0.00009 0.06916 -0.00020 0.06895 3.03463 D3 -1.23463 0.00020 0.07014 0.00004 0.07018 -1.16445 D4 -2.30288 -0.00020 -0.02318 -0.00220 -0.02538 -2.32826 D5 0.83814 -0.00020 -0.02271 -0.00032 -0.02302 0.81512 D6 1.95491 0.00005 -0.02051 -0.00061 -0.02112 1.93379 D7 -1.18725 0.00004 -0.02004 0.00128 -0.01876 -1.20602 D8 -0.20354 0.00011 -0.02026 -0.00045 -0.02071 -0.22426 D9 2.93747 0.00010 -0.01979 0.00143 -0.01835 2.91912 D10 0.08025 0.00017 0.00166 0.00153 0.00319 0.08344 D11 -3.07300 0.00015 0.00196 0.00141 0.00336 -3.06964 D12 2.12321 0.00002 -0.00086 0.00201 0.00115 2.12437 D13 -1.03004 0.00000 -0.00056 0.00189 0.00133 -1.02871 D14 -1.98070 -0.00019 -0.00131 0.00083 -0.00048 -1.98118 D15 1.14923 -0.00021 -0.00101 0.00071 -0.00031 1.14893 D16 -0.98587 -0.00001 -0.00156 0.00141 -0.00016 -0.98603 D17 1.12850 0.00001 0.00013 0.00092 0.00105 1.12955 D18 -3.12146 0.00002 -0.00114 0.00070 -0.00045 -3.12191 D19 -3.08103 -0.00003 -0.00192 -0.00035 -0.00227 -3.08330 D20 -0.96666 -0.00002 -0.00023 -0.00084 -0.00107 -0.96772 D21 1.06657 -0.00001 -0.00150 -0.00106 -0.00256 1.06401 D22 1.05353 -0.00004 -0.00143 0.00011 -0.00132 1.05221 D23 -3.11529 -0.00002 0.00026 -0.00037 -0.00011 -3.11540 D24 -1.08206 -0.00001 -0.00101 -0.00059 -0.00160 -1.08367 D25 3.13869 0.00000 0.00193 0.00072 0.00265 3.14133 D26 -0.00117 -0.00000 0.00165 0.00122 0.00287 0.00170 D27 -0.00233 0.00001 0.00146 -0.00116 0.00029 -0.00204 D28 3.14100 0.00000 0.00118 -0.00067 0.00051 3.14151 D29 -3.13610 -0.00000 -0.00210 -0.00100 -0.00310 -3.13919 D30 0.00493 -0.00001 -0.00376 -0.00102 -0.00478 0.00015 D31 0.00495 -0.00001 -0.00165 0.00078 -0.00087 0.00409 D32 -3.13720 -0.00001 -0.00331 0.00076 -0.00255 -3.13975 D33 -0.00089 -0.00000 -0.00027 0.00066 0.00039 -0.00051 D34 -3.14041 -0.00000 -0.00050 0.00079 0.00029 -3.14012 D35 3.13899 0.00000 0.00000 0.00017 0.00017 3.13916 D36 -0.00052 0.00000 -0.00023 0.00030 0.00007 -0.00045 D37 0.00158 -0.00000 -0.00076 0.00026 -0.00050 0.00108 D38 -3.14080 0.00000 -0.00041 0.00019 -0.00022 -3.14102 D39 3.14108 -0.00000 -0.00053 0.00013 -0.00040 3.14068 D40 -0.00130 0.00000 -0.00018 0.00006 -0.00012 -0.00142 D41 0.00102 0.00000 0.00057 -0.00065 -0.00008 0.00094 D42 3.13800 0.00001 0.00099 -0.00023 0.00076 3.13876 D43 -3.13979 -0.00000 0.00022 -0.00058 -0.00035 -3.14014 D44 -0.00281 0.00000 0.00065 -0.00016 0.00048 -0.00233 D45 -0.00436 0.00000 0.00065 0.00012 0.00077 -0.00359 D46 3.13781 0.00001 0.00233 0.00014 0.00247 3.14027 D47 -3.14135 0.00000 0.00023 -0.00029 -0.00006 -3.14142 D48 0.00081 0.00001 0.00190 -0.00027 0.00163 0.00244 D49 3.12708 -0.00001 0.00071 -0.00033 0.00038 3.12745 D50 -0.01412 -0.00002 0.00043 -0.00018 0.00026 -0.01386 D51 -0.00299 0.00000 0.00042 -0.00021 0.00021 -0.00279 D52 3.13899 -0.00000 0.00014 -0.00006 0.00009 3.13908 D53 -3.12442 0.00001 -0.00105 0.00080 -0.00025 -3.12466 D54 0.03056 0.00000 -0.00171 0.00098 -0.00074 0.02982 D55 0.00587 -0.00001 -0.00075 0.00067 -0.00008 0.00579 D56 -3.12234 -0.00001 -0.00142 0.00085 -0.00057 -3.12291 D57 -0.00155 0.00000 0.00029 -0.00033 -0.00004 -0.00159 D58 3.14080 -0.00000 -0.00054 0.00036 -0.00018 3.14062 D59 3.13964 0.00001 0.00056 -0.00048 0.00008 3.13973 D60 -0.00119 0.00000 -0.00027 0.00021 -0.00006 -0.00125 D61 0.00328 -0.00001 -0.00067 0.00041 -0.00026 0.00302 D62 -3.14142 -0.00001 -0.00119 0.00061 -0.00059 3.14118 D63 -3.13907 -0.00000 0.00017 -0.00029 -0.00012 -3.13919 D64 -0.00059 -0.00000 -0.00035 -0.00009 -0.00044 -0.00103 D65 -0.00043 0.00001 0.00034 0.00006 0.00039 -0.00004 D66 3.13558 0.00000 0.00050 -0.00030 0.00020 3.13578 D67 -3.13892 0.00001 0.00086 -0.00014 0.00071 -3.13820 D68 -0.00290 0.00000 0.00101 -0.00049 0.00052 -0.00238 D69 -0.00420 0.00000 0.00038 -0.00060 -0.00022 -0.00442 D70 3.12410 0.00001 0.00104 -0.00078 0.00026 3.12437 D71 -3.14024 0.00000 0.00022 -0.00025 -0.00003 -3.14027 D72 -0.01194 0.00001 0.00088 -0.00043 0.00045 -0.01148 D73 3.03522 -0.00004 -0.01261 0.00059 -0.01204 3.02318 D74 -1.13153 -0.00002 -0.01097 0.00017 -0.01080 -1.14232 D75 0.92192 0.00000 -0.01045 -0.00069 -0.01112 0.91079 D76 0.93181 -0.00006 -0.01410 0.00110 -0.01302 0.91879 D77 3.04825 -0.00004 -0.01246 0.00068 -0.01178 3.03648 D78 -1.18149 -0.00001 -0.01194 -0.00018 -0.01210 -1.19359 D79 -1.10638 -0.00000 -0.01236 0.00125 -0.01113 -1.11751 D80 1.01006 0.00002 -0.01072 0.00084 -0.00988 1.00018 D81 3.06351 0.00004 -0.01020 -0.00003 -0.01021 3.05330 D82 -3.11899 0.00002 -0.00340 0.00052 -0.00286 -3.12185 D83 -1.00485 -0.00000 -0.00227 -0.00068 -0.00300 -1.00785 D84 1.01902 0.00003 -0.00461 0.00041 -0.00410 1.01491 D85 1.02254 0.00001 -0.00384 0.00060 -0.00324 1.01930 D86 3.13668 -0.00001 -0.00271 -0.00060 -0.00338 3.13330 D87 -1.12264 0.00002 -0.00505 0.00049 -0.00448 -1.12712 D88 -0.98457 -0.00005 -0.00482 0.00134 -0.00351 -0.98808 D89 1.12956 -0.00007 -0.00369 0.00014 -0.00364 1.12592 D90 -3.12975 -0.00004 -0.00603 0.00123 -0.00475 -3.13450 D91 -3.09482 -0.00001 0.00160 -0.00101 0.00059 -3.09423 D92 -0.99510 -0.00002 0.00197 -0.00096 0.00100 -0.99410 D93 1.10313 0.00000 0.00206 -0.00106 0.00100 1.10413 D94 1.05257 0.00004 0.00182 -0.00061 0.00130 1.05386 D95 -3.13090 0.00003 0.00219 -0.00056 0.00171 -3.12919 D96 -1.03267 0.00005 0.00229 -0.00066 0.00171 -1.03096 D97 -0.96660 -0.00002 0.00242 -0.00067 0.00167 -0.96493 D98 1.13313 -0.00002 0.00279 -0.00062 0.00208 1.13521 D99 -3.05183 -0.00000 0.00288 -0.00072 0.00208 -3.04975 D100 2.13564 -0.00002 0.00675 0.00074 0.00750 2.14314 D101 -2.00072 0.00007 0.00724 0.00010 0.00735 -1.99337 D102 0.07528 0.00004 0.00806 -0.00018 0.00788 0.08316 D103 -2.50766 -0.00004 -0.01266 -0.00016 -0.01283 -2.52050 D104 1.62068 -0.00015 -0.01352 -0.00023 -0.01375 1.60693 D105 -0.42891 -0.00012 -0.01464 0.00071 -0.01396 -0.44286 D106 0.27574 0.00008 0.00129 -0.00029 0.00098 0.27672 D107 -1.80798 0.00006 0.00104 0.00112 0.00211 -1.80587 D108 2.38697 0.00005 0.00015 0.00142 0.00153 2.38850 D109 -0.52289 -0.00016 -0.01001 0.00049 -0.00961 -0.53250 D110 -2.56145 -0.00008 -0.00888 -0.00024 -0.00916 -2.57061 D111 1.55548 -0.00008 -0.00949 -0.00071 -0.01023 1.54524 D112 1.54254 -0.00009 -0.00931 -0.00142 -0.01077 1.53177 D113 -0.49602 -0.00001 -0.00819 -0.00215 -0.01033 -0.50634 D114 -2.66228 -0.00000 -0.00879 -0.00261 -0.01139 -2.67367 D115 -2.58293 -0.00009 -0.00843 -0.00095 -0.00944 -2.59237 D116 1.66169 -0.00001 -0.00731 -0.00167 -0.00899 1.65270 D117 -0.50457 -0.00001 -0.00791 -0.00214 -0.01005 -0.51462 D118 0.58783 0.00017 0.01528 -0.00082 0.01448 0.60231 D119 2.69382 0.00014 0.01547 -0.00003 0.01543 2.70925 D120 -1.49917 0.00014 0.01644 -0.00038 0.01605 -1.48311 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.098260 0.001800 NO RMS Displacement 0.020310 0.001200 NO Predicted change in Energy=-2.704874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091478 -0.158777 0.061354 2 8 0 -0.239780 -0.317628 1.485072 3 1 0 0.277549 0.376089 1.910805 4 6 0 1.410646 -0.193715 -0.274965 5 6 0 2.032725 0.725555 -1.119411 6 6 0 3.398878 0.641662 -1.385531 7 6 0 4.164587 -0.362917 -0.810578 8 6 0 3.554350 -1.287481 0.034116 9 6 0 2.194230 -1.203549 0.295657 10 1 0 1.725078 -1.925643 0.952008 11 1 0 4.140632 -2.078397 0.487367 12 1 0 5.226331 -0.427845 -1.016923 13 1 0 3.860597 1.368293 -2.044011 14 1 0 1.462588 1.520836 -1.580327 15 6 0 -0.791524 -1.359200 -0.585923 16 6 0 -1.496908 -2.290757 0.174017 17 6 0 -2.138950 -3.364398 -0.439515 18 6 0 -2.087046 -3.521243 -1.818651 19 6 0 -1.383006 -2.595875 -2.584262 20 6 0 -0.740240 -1.527832 -1.971935 21 1 0 -0.183273 -0.825981 -2.581734 22 1 0 -1.329462 -2.708630 -3.660811 23 1 0 -2.586501 -4.356895 -2.294442 24 1 0 -2.681925 -4.079219 0.168144 25 1 0 -1.542715 -2.173667 1.247435 26 6 0 -0.766270 1.164326 -0.369709 27 6 0 -2.238590 1.259820 0.023834 28 6 0 -2.867240 2.623977 -0.251416 29 6 0 -4.328423 2.671911 0.185434 30 1 0 -4.769623 3.637946 -0.064061 31 1 0 -4.898207 1.885687 -0.312464 32 1 0 -4.400749 2.532180 1.265076 33 8 0 -2.147296 3.664533 0.439341 34 6 0 -1.695571 4.631341 -0.507167 35 6 0 -2.524149 4.327245 -1.750417 36 8 0 -2.741925 2.925592 -1.642661 37 1 0 -2.002014 4.521082 -2.687064 38 1 0 -3.473778 4.875066 -1.748790 39 1 0 -0.624244 4.500037 -0.695524 40 1 0 -1.868397 5.631328 -0.105211 41 1 0 -2.823484 0.509179 -0.512824 42 1 0 -2.353423 1.049990 1.088763 43 1 0 -0.217323 1.989781 0.094011 44 1 0 -0.678460 1.287064 -1.449865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440209 0.000000 3 H 1.960290 0.964428 0.000000 4 C 1.539710 2.415987 2.527089 0.000000 5 C 2.586211 3.610519 3.519231 1.394678 0.000000 6 C 3.862222 4.732909 4.547423 2.425753 1.394356 7 C 4.349256 4.966942 4.802200 2.810641 2.413500 8 C 3.816645 4.176280 4.126361 2.426381 2.774577 9 C 2.524066 2.850257 2.962706 1.399779 2.397904 10 H 2.686067 2.594327 2.883158 2.145672 3.378501 11 H 4.666603 4.825322 4.793129 3.403822 3.858387 12 H 5.432695 6.012529 5.805889 3.894198 3.397051 13 H 4.731110 5.666556 5.428009 3.401713 2.146885 14 H 2.816263 3.959126 3.860410 2.155539 1.081653 15 C 1.532986 2.382921 3.223010 2.510897 3.550661 16 C 2.556025 2.681878 3.643789 3.612900 4.819690 17 C 3.836537 4.073535 5.035347 4.762346 5.881569 18 C 4.338535 4.958843 5.889767 5.068458 5.957915 19 C 3.821881 4.801755 5.638763 4.348300 4.984466 20 C 2.535640 3.696749 4.442577 3.047276 3.673403 21 H 2.727545 4.098845 4.673354 2.874286 3.075110 22 H 4.678554 5.777925 6.568172 5.029607 5.436602 23 H 5.422094 6.008952 6.948959 6.114535 6.967729 24 H 4.700180 4.674178 5.625400 5.660621 6.853582 25 H 2.751847 2.280129 3.202293 3.867849 5.176024 26 C 1.546532 2.431789 2.628997 2.567531 2.930691 27 C 2.573696 2.935779 3.266894 3.939411 4.453828 28 C 3.942892 4.309522 4.429210 5.122523 5.326076 29 C 5.097048 5.229093 5.427954 6.431228 6.779022 30 H 6.026265 6.210142 6.325642 7.274739 7.474472 31 H 5.236814 5.457717 5.831832 6.642811 7.073535 32 H 5.221112 5.048115 5.191547 6.601101 7.095017 33 O 4.357403 4.537597 4.342689 5.296722 5.342274 34 C 5.083460 5.529977 5.277022 5.743141 5.434170 35 C 5.415237 6.104226 6.071712 6.172410 5.842555 36 O 4.409293 5.153826 5.314538 5.370708 5.283109 37 H 5.753697 6.627618 6.596801 6.300300 5.756969 38 H 6.328992 6.919587 6.906945 7.191821 6.923593 39 H 4.749869 5.302142 4.961162 5.133123 4.635287 40 H 6.058919 6.369574 6.023864 6.686707 6.349328 41 H 2.870488 3.369083 3.938032 4.298661 4.898728 42 H 2.762804 2.548515 2.837589 4.192228 4.921341 43 H 2.152488 2.694382 2.479847 2.748468 2.851908 44 H 2.172276 3.373623 3.610808 2.817349 2.788372 6 7 8 9 10 6 C 0.000000 7 C 1.387826 0.000000 8 C 2.400242 1.393096 0.000000 9 C 2.771709 2.410960 1.387579 0.000000 10 H 3.854445 3.391169 2.143831 1.082737 0.000000 11 H 3.384770 2.151303 1.083840 2.142567 2.464574 12 H 2.149257 1.083556 2.153875 3.393851 4.287057 13 H 1.083870 2.147291 3.386080 3.855542 4.938278 14 H 2.135441 3.382579 3.855974 3.387756 4.284838 15 C 4.711930 5.060246 4.390469 3.117072 3.003228 16 C 5.916079 6.061232 5.151830 3.849847 3.334633 17 C 6.900072 6.991506 6.078781 4.897571 4.351674 18 C 6.900198 7.076310 6.344115 5.307667 4.975418 19 C 5.897882 6.237615 5.739798 4.798867 4.755481 20 C 4.709870 5.173308 4.746105 3.722667 3.845191 21 H 4.051751 4.717554 4.585355 3.751595 4.163940 22 H 6.225637 6.618971 6.286793 5.507751 5.587610 23 H 7.850888 7.983164 7.249381 6.285507 5.919471 24 H 7.853457 7.851339 6.833951 5.662387 4.967294 25 H 6.267210 6.331472 5.313901 3.976401 3.290481 26 C 4.318973 5.180752 4.984194 3.848910 4.183499 27 C 5.843754 6.658092 6.328270 5.078579 5.169075 28 C 6.669334 7.660339 7.524484 6.369280 6.575458 29 C 8.142544 9.073778 8.822574 7.587908 7.640027 30 H 8.800478 9.817551 9.672539 8.489094 8.612030 31 H 8.458173 9.350860 9.035200 7.759888 7.745517 32 H 8.451861 9.276579 8.910032 7.641282 7.582608 33 O 6.574797 7.590950 7.562766 6.524394 6.819690 34 C 6.530120 7.705591 7.930140 7.058401 7.538174 35 C 6.985621 8.223145 8.465096 7.552430 8.028551 36 O 6.556822 7.694580 7.759165 6.721050 7.086671 37 H 6.775952 8.087127 8.486307 7.699123 8.288204 38 H 8.080041 9.309206 9.515793 8.558951 8.976193 39 H 5.616821 6.826014 7.175541 6.438721 7.037260 40 H 7.367507 8.533781 8.791787 7.961230 8.434369 41 H 6.284660 7.048570 6.648601 5.363257 5.363161 42 H 6.275176 6.934570 6.440329 5.136984 5.050472 43 H 4.133204 5.055156 4.996954 4.006695 4.454169 44 H 4.128603 5.156184 5.171766 4.183581 4.676267 11 12 13 14 15 11 H 0.000000 12 H 2.483133 0.000000 13 H 4.285553 2.479164 0.000000 14 H 4.939813 4.275576 2.447186 0.000000 15 C 5.098564 6.104733 5.586365 3.790048 0.000000 16 C 5.650234 7.077481 6.856469 5.134645 1.393871 17 C 6.476578 7.950102 7.808159 6.175600 2.420292 18 C 6.795845 7.981063 7.702780 6.170840 2.805785 19 C 6.341393 7.130234 6.595595 5.104174 2.423340 20 C 5.493105 6.141824 5.436952 3.781559 1.397175 21 H 5.448310 5.645438 4.632157 3.036318 2.153498 22 H 6.893947 7.427688 6.795003 5.478352 3.400776 23 H 7.627865 8.837977 8.625866 7.173061 3.889365 24 H 7.117055 8.790759 8.796228 7.182949 3.397167 25 H 5.734737 7.348143 7.250854 5.538721 2.142159 26 C 5.943696 6.234193 4.924712 2.561348 2.532897 27 C 7.214778 7.723758 6.441105 4.042298 3.053697 28 C 8.471622 8.683635 7.074880 4.661580 4.504019 29 C 9.715013 10.116694 8.586612 6.162686 5.417979 30 H 10.600627 10.833176 9.140691 6.754382 6.408516 31 H 9.902237 10.409370 8.943300 6.496176 5.241079 32 H 9.737425 10.327146 8.975218 6.595290 5.620991 33 O 8.515961 8.557958 6.894530 4.658944 5.303506 34 C 8.948237 8.588827 6.624227 4.560799 6.058885 35 C 9.511005 9.122436 7.043194 4.878415 6.057531 36 O 8.771916 8.667768 6.795555 4.433413 4.824956 37 H 9.558359 8.917972 6.687586 4.714850 6.360644 38 H 10.551316 10.215106 8.134966 5.970506 6.885696 39 H 8.208475 7.656145 5.633830 3.743445 5.862649 40 H 9.792825 9.374432 7.399580 5.492501 7.089303 41 H 7.496321 8.119831 6.910828 4.531382 2.761347 42 H 7.233342 8.004411 6.966322 4.680564 3.323898 43 H 5.974661 6.059081 4.646162 2.417730 3.465211 44 H 6.188929 6.164001 4.578498 2.157720 2.786017 16 17 18 19 20 16 C 0.000000 17 C 1.393322 0.000000 18 C 2.415178 1.388996 0.000000 19 C 2.777440 2.400420 1.392171 0.000000 20 C 2.399940 2.770862 2.410616 1.388815 0.000000 21 H 3.386055 3.854521 3.386899 2.138197 1.083818 22 H 3.861162 3.385565 2.151239 1.083762 2.143307 23 H 3.398445 2.150838 1.083580 2.152577 3.393565 24 H 2.145436 1.083993 2.147690 3.385741 3.854822 25 H 1.080756 2.149218 3.393102 3.858195 3.380150 26 C 3.573104 4.732702 5.079217 4.407235 3.132974 27 C 3.630322 4.648442 5.126039 4.732924 3.741544 28 C 5.119904 6.035431 6.389731 5.906943 4.972106 29 C 5.713640 6.451463 6.884423 6.640502 5.930189 30 H 6.776198 7.489608 7.844029 7.528686 6.823575 31 H 5.408158 5.932372 6.277429 6.132055 5.629800 32 H 5.734407 6.541483 7.176805 7.086687 6.353052 33 O 5.996572 7.083667 7.532433 6.994214 5.895314 34 C 6.958371 8.008309 8.266673 7.526266 6.402626 35 C 6.968258 7.812055 7.860946 7.065910 6.124812 36 O 5.662215 6.432349 6.482401 5.763668 4.893685 37 H 7.405543 8.200673 8.089523 7.144566 6.220358 38 H 7.678165 8.448949 8.510341 7.802839 6.965567 39 H 6.901632 8.013065 8.230562 7.382074 6.162621 40 H 7.935704 9.006001 9.314142 8.606286 7.484048 41 H 3.173514 3.934280 4.300212 4.000899 3.258577 42 H 3.568048 4.676372 5.424038 5.265468 4.314557 43 H 4.468417 5.713540 6.125809 5.436930 4.112807 44 H 4.013434 4.978949 5.023936 4.106148 2.863567 21 22 23 24 25 21 H 0.000000 22 H 2.454083 0.000000 23 H 4.280817 2.482718 0.000000 24 H 4.938486 4.285857 2.480028 0.000000 25 H 4.280990 4.941917 4.289623 2.468562 0.000000 26 C 3.032204 5.113544 6.123865 5.608368 3.789489 27 C 3.919678 5.491058 6.086291 5.359357 3.710832 28 C 4.953410 6.513481 7.279104 6.718870 5.197914 29 C 6.088903 7.262065 7.654292 6.949030 5.689257 30 H 6.877494 8.065379 8.582430 7.997940 6.775530 31 H 5.893499 6.712310 6.945650 6.381457 5.492811 32 H 6.622862 7.820694 7.963732 6.918686 5.505785 33 O 5.757517 7.622159 8.485858 7.766922 5.924788 34 C 6.031023 7.997167 9.207416 8.792202 7.029234 35 C 5.720710 7.387856 8.701387 8.624060 7.225800 36 O 4.637117 6.149181 7.313247 7.235330 5.982742 37 H 5.648894 7.325930 8.905856 9.087337 7.778876 38 H 6.634994 8.109646 9.290538 9.191349 7.898798 39 H 5.667338 7.826566 9.211528 8.864740 7.011206 40 H 7.118262 9.082271 10.250513 9.748399 7.928031 41 H 3.610228 4.743018 5.187388 4.640814 3.454930 42 H 4.658473 6.142815 6.382383 5.221517 3.327820 43 H 3.884493 6.116421 7.183176 6.550766 4.518999 44 H 2.447712 4.612771 6.017325 5.952211 4.472027 26 27 28 29 30 26 C 0.000000 27 C 1.526997 0.000000 28 C 2.560986 1.527053 0.000000 29 C 3.907676 2.527355 1.525842 0.000000 30 H 4.715830 3.474095 2.163862 1.090930 0.000000 31 H 4.194823 2.752884 2.161858 1.091194 1.774444 32 H 4.213429 2.799021 2.158663 1.091047 1.767878 33 O 2.968641 2.442054 1.441603 2.409789 2.670340 34 C 3.592031 3.456008 2.338317 3.354248 3.260824 35 C 3.873054 3.555082 2.294740 3.121387 2.891554 36 O 2.936950 2.409429 1.429069 2.433776 2.666643 37 H 4.262043 4.247443 3.206245 4.133143 3.914044 38 H 4.796045 4.211638 2.770815 3.053774 2.459267 39 H 3.354593 3.690880 2.957679 4.223634 4.280902 40 H 4.608551 4.389052 3.172258 3.859321 3.520281 41 H 2.163753 1.092504 2.131343 2.725769 3.711877 42 H 2.158534 1.091462 2.130147 2.710582 3.723512 43 H 1.094420 2.150183 2.746559 4.168310 4.844055 44 H 1.090647 2.146284 2.830967 4.232522 4.917796 31 32 33 34 35 31 H 0.000000 32 H 1.775966 0.000000 33 O 3.361104 2.653698 0.000000 34 C 4.222962 3.855556 1.426412 0.000000 35 C 3.696629 3.979583 2.318673 1.524693 0.000000 36 O 2.738682 3.370669 2.287870 2.300823 1.422557 37 H 4.579517 5.032800 3.244872 2.204091 1.089728 38 H 3.609490 3.928331 2.830700 2.182441 1.096314 39 H 5.024771 4.688113 2.075012 1.095656 2.179977 40 H 4.822088 4.230273 2.059758 1.091517 2.199397 41 H 2.497878 3.121095 3.364537 4.273692 4.024781 42 H 3.022872 2.533677 2.701865 3.975656 4.339412 43 H 4.699653 4.377973 2.578536 3.086174 3.766576 44 H 4.411156 4.772490 3.373269 3.620413 3.569258 36 37 38 39 40 36 O 0.000000 37 H 2.045443 0.000000 38 H 2.085023 1.780941 0.000000 39 H 2.803662 2.421761 3.061023 0.000000 40 H 3.232308 2.813621 2.418787 1.782191 0.000000 41 H 2.668752 4.636540 4.583827 4.560371 5.226352 42 H 3.336090 5.140899 4.892659 4.251655 4.759148 43 H 3.203965 4.162570 4.724964 2.662768 4.003323 44 H 2.641937 3.706931 4.558170 3.300783 4.700710 41 42 43 44 41 H 0.000000 42 H 1.754570 0.000000 43 H 3.058187 2.536861 0.000000 44 H 2.466633 3.050629 1.757843 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.777060 -0.049417 -0.635785 2 8 0 0.771858 0.078307 -2.070310 3 1 0 0.584157 -0.792703 -2.439407 4 6 0 1.800791 -1.133139 -0.250781 5 6 0 1.536577 -2.152561 0.663603 6 6 0 2.506044 -3.106359 0.971224 7 6 0 3.755131 -3.055836 0.368488 8 6 0 4.031133 -2.041835 -0.546028 9 6 0 3.065702 -1.092307 -0.848873 10 1 0 3.286240 -0.305746 -1.559509 11 1 0 5.003608 -1.989657 -1.021718 12 1 0 4.508368 -3.797316 0.607103 13 1 0 2.277233 -3.890195 1.683980 14 1 0 0.571619 -2.219255 1.147731 15 6 0 1.228958 1.305781 -0.079662 16 6 0 1.449016 2.401045 -0.913236 17 6 0 1.843324 3.627214 -0.381845 18 6 0 2.021220 3.776766 0.987569 19 6 0 1.805030 2.686933 1.826417 20 6 0 1.415428 1.463978 1.295948 21 1 0 1.267168 0.621938 1.962017 22 1 0 1.945221 2.787527 2.896355 23 1 0 2.328268 4.730826 1.399439 24 1 0 2.010599 4.467416 -1.046015 25 1 0 1.310733 2.291984 -1.979546 26 6 0 -0.653991 -0.386625 -0.156051 27 6 0 -1.704615 0.631349 -0.593819 28 6 0 -3.138975 0.222858 -0.265742 29 6 0 -4.147337 1.261080 -0.748956 30 1 0 -5.159437 0.972193 -0.462030 31 1 0 -3.923410 2.236783 -0.314714 32 1 0 -4.110323 1.340487 -1.836479 33 8 0 -3.458473 -1.044798 -0.873350 34 6 0 -3.868895 -1.961308 0.139672 35 6 0 -4.163929 -1.062394 1.335330 36 8 0 -3.256787 0.016465 1.143428 37 1 0 -3.947453 -1.523876 2.298491 38 1 0 -5.202079 -0.710069 1.331339 39 1 0 -3.059813 -2.667430 0.357021 40 1 0 -4.741611 -2.514283 -0.212459 41 1 0 -1.516661 1.597384 -0.119461 42 1 0 -1.642719 0.789687 -1.671960 43 1 0 -0.920495 -1.370380 -0.554744 44 1 0 -0.668013 -0.466444 0.931581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3542605 0.2046824 0.1536726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1815.8895613079 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.95D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000198 -0.000423 0.001870 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.212033966 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095244 -0.000201778 -0.000006957 2 8 0.000085958 0.000378627 0.000066856 3 1 0.000044058 -0.000065679 0.000094682 4 6 -0.000011357 0.000072667 0.000007399 5 6 0.000006606 0.000005150 -0.000009345 6 6 -0.000029500 0.000010633 -0.000016134 7 6 0.000012846 -0.000040061 0.000009338 8 6 0.000037707 0.000006153 -0.000001562 9 6 -0.000003611 0.000017310 0.000014030 10 1 0.000008036 -0.000006941 -0.000011720 11 1 0.000000262 -0.000002285 -0.000003201 12 1 -0.000003759 0.000001687 0.000008182 13 1 -0.000003133 -0.000002236 0.000006292 14 1 0.000017128 -0.000006456 0.000013902 15 6 0.000025338 -0.000001310 -0.000163104 16 6 -0.000057211 -0.000052849 0.000022618 17 6 -0.000001015 -0.000005086 -0.000002663 18 6 0.000006037 -0.000012268 -0.000014623 19 6 -0.000008697 -0.000009765 -0.000019962 20 6 -0.000047326 -0.000027654 -0.000019070 21 1 0.000011066 -0.000019307 0.000010929 22 1 -0.000007777 -0.000008162 0.000000131 23 1 -0.000008369 0.000003679 -0.000003000 24 1 0.000001804 -0.000004069 -0.000010853 25 1 0.000009054 -0.000000288 -0.000061884 26 6 -0.000022445 0.000066249 0.000078859 27 6 0.000048855 -0.000031891 -0.000092233 28 6 -0.000113948 -0.000138643 -0.000188606 29 6 0.000003115 0.000018280 0.000017114 30 1 0.000022350 -0.000002407 -0.000003026 31 1 -0.000003129 -0.000007903 0.000004395 32 1 -0.000004130 0.000011078 -0.000010931 33 8 -0.000007008 0.000139506 0.000153741 34 6 -0.000048617 -0.000036677 -0.000031140 35 6 0.000071172 0.000133317 -0.000033423 36 8 0.000073288 -0.000130885 0.000154467 37 1 -0.000013296 0.000014431 0.000020199 38 1 -0.000014597 -0.000014845 0.000026487 39 1 0.000016569 -0.000018918 -0.000051202 40 1 0.000031367 -0.000023959 -0.000003623 41 1 -0.000018559 -0.000003814 0.000021697 42 1 -0.000020499 0.000011991 0.000021120 43 1 0.000007591 0.000017241 -0.000000187 44 1 0.000003019 -0.000031863 0.000006011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378627 RMS 0.000061264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251877 RMS 0.000042621 Search for a local minimum. Step number 16 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -2.39D-05 DEPred=-2.70D-05 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.4000D+00 4.3806D-01 Trust test= 8.84D-01 RLast= 1.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00230 0.00262 0.00341 0.00441 Eigenvalues --- 0.00472 0.00601 0.00639 0.01589 0.01811 Eigenvalues --- 0.01835 0.02788 0.02797 0.02811 0.02821 Eigenvalues --- 0.02822 0.02827 0.02844 0.02846 0.02857 Eigenvalues --- 0.02864 0.02864 0.02866 0.02867 0.02870 Eigenvalues --- 0.02874 0.02880 0.03521 0.03802 0.04743 Eigenvalues --- 0.04838 0.05058 0.05119 0.05304 0.05550 Eigenvalues --- 0.05595 0.05613 0.05685 0.06142 0.07396 Eigenvalues --- 0.08423 0.08698 0.09024 0.09389 0.09739 Eigenvalues --- 0.10434 0.11034 0.11248 0.12106 0.12310 Eigenvalues --- 0.12850 0.14797 0.15907 0.15964 0.15981 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16034 0.16048 Eigenvalues --- 0.16244 0.18092 0.18389 0.20007 0.21994 Eigenvalues --- 0.21999 0.22001 0.22012 0.22071 0.22356 Eigenvalues --- 0.23598 0.23677 0.24042 0.25077 0.26005 Eigenvalues --- 0.28179 0.28604 0.28790 0.29307 0.30037 Eigenvalues --- 0.30926 0.31650 0.31818 0.31903 0.31994 Eigenvalues --- 0.32047 0.32107 0.32175 0.32269 0.32318 Eigenvalues --- 0.32448 0.32509 0.33151 0.33194 0.33214 Eigenvalues --- 0.33231 0.33296 0.33319 0.33346 0.33367 Eigenvalues --- 0.33529 0.33695 0.36487 0.38313 0.41048 Eigenvalues --- 0.41855 0.42566 0.45496 0.50283 0.50299 Eigenvalues --- 0.50465 0.50621 0.53443 0.55870 0.55927 Eigenvalues --- 0.56469 0.56602 0.56679 0.56949 0.57033 Eigenvalues --- 0.59770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.66114047D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88120 0.29350 0.03200 -0.61168 0.43125 RFO-DIIS coefs: -0.08514 -0.01831 0.05450 -0.04190 0.06458 Iteration 1 RMS(Cart)= 0.00932380 RMS(Int)= 0.00011916 Iteration 2 RMS(Cart)= 0.00012515 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72160 0.00011 0.00098 -0.00003 0.00096 2.72256 R2 2.90963 0.00003 -0.00031 0.00016 -0.00015 2.90948 R3 2.89692 0.00025 0.00121 -0.00037 0.00084 2.89776 R4 2.92252 -0.00006 -0.00037 0.00005 -0.00032 2.92220 R5 1.82251 0.00002 -0.00035 0.00007 -0.00028 1.82223 R6 2.63556 0.00000 0.00005 0.00003 0.00008 2.63564 R7 2.64520 0.00002 0.00017 0.00002 0.00019 2.64539 R8 2.63495 -0.00001 -0.00007 0.00000 -0.00007 2.63488 R9 2.04403 -0.00002 -0.00004 -0.00011 -0.00015 2.04387 R10 2.62261 0.00003 0.00006 0.00004 0.00011 2.62272 R11 2.04822 -0.00001 -0.00003 -0.00000 -0.00003 2.04819 R12 2.63257 -0.00003 -0.00007 -0.00004 -0.00011 2.63246 R13 2.04762 -0.00001 -0.00002 -0.00000 -0.00002 2.04760 R14 2.62214 0.00002 0.00012 0.00001 0.00013 2.62227 R15 2.04816 0.00000 -0.00004 0.00003 -0.00002 2.04814 R16 2.04608 -0.00001 0.00004 0.00006 0.00010 2.04618 R17 2.63403 0.00006 -0.00009 0.00003 -0.00006 2.63398 R18 2.64028 0.00006 0.00018 0.00000 0.00018 2.64046 R19 2.63300 0.00003 0.00016 -0.00004 0.00012 2.63312 R20 2.04233 -0.00006 -0.00009 0.00003 -0.00006 2.04228 R21 2.62482 -0.00001 -0.00007 0.00005 -0.00002 2.62480 R22 2.04845 -0.00000 -0.00001 0.00000 -0.00001 2.04844 R23 2.63082 -0.00002 0.00007 -0.00000 0.00007 2.63089 R24 2.04767 0.00000 -0.00002 0.00002 -0.00000 2.04767 R25 2.62448 0.00003 -0.00004 0.00006 0.00002 2.62450 R26 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R27 2.04812 -0.00001 0.00000 -0.00002 -0.00001 2.04811 R28 2.88561 -0.00002 0.00038 -0.00043 -0.00005 2.88556 R29 2.06815 0.00002 -0.00022 -0.00001 -0.00023 2.06792 R30 2.06102 -0.00001 -0.00008 0.00014 0.00006 2.06108 R31 2.88571 -0.00007 -0.00013 0.00003 -0.00010 2.88561 R32 2.06453 0.00000 0.00003 -0.00003 0.00000 2.06454 R33 2.06256 0.00002 -0.00014 0.00022 0.00008 2.06265 R34 2.88342 -0.00001 0.00004 -0.00022 -0.00018 2.88324 R35 2.72424 0.00014 -0.00034 0.00063 0.00030 2.72453 R36 2.70055 -0.00013 0.00073 -0.00052 0.00020 2.70075 R37 2.06156 -0.00001 -0.00003 0.00000 -0.00003 2.06153 R38 2.06206 0.00001 -0.00006 0.00005 -0.00001 2.06205 R39 2.06178 -0.00001 0.00002 -0.00003 -0.00001 2.06177 R40 2.69553 0.00002 0.00036 -0.00024 0.00014 2.69567 R41 2.88125 -0.00006 -0.00070 -0.00007 -0.00077 2.88048 R42 2.07049 0.00003 0.00002 0.00009 0.00011 2.07060 R43 2.06267 -0.00003 -0.00013 -0.00005 -0.00017 2.06249 R44 2.68824 0.00010 0.00009 0.00014 0.00022 2.68846 R45 2.05929 -0.00002 -0.00004 -0.00004 -0.00008 2.05921 R46 2.07173 0.00001 0.00005 0.00007 0.00011 2.07185 A1 1.89008 -0.00005 -0.00027 -0.00012 -0.00038 1.88970 A2 1.85876 0.00022 0.00336 -0.00044 0.00292 1.86168 A3 1.90178 -0.00012 -0.00251 -0.00001 -0.00252 1.89926 A4 1.91294 -0.00003 -0.00010 0.00018 0.00008 1.91303 A5 1.96514 0.00006 0.00003 0.00058 0.00061 1.96575 A6 1.93156 -0.00007 -0.00033 -0.00025 -0.00060 1.93097 A7 1.87739 0.00017 0.00122 0.00032 0.00154 1.87893 A8 2.15609 0.00002 -0.00049 0.00067 0.00018 2.15628 A9 2.06400 0.00001 0.00054 -0.00053 0.00002 2.06402 A10 2.06309 -0.00002 -0.00007 -0.00014 -0.00020 2.06289 A11 2.10938 0.00001 -0.00000 0.00002 0.00002 2.10939 A12 2.10310 0.00000 -0.00023 0.00016 -0.00007 2.10303 A13 2.07071 -0.00001 0.00024 -0.00018 0.00005 2.07076 A14 2.10024 0.00001 0.00005 0.00006 0.00012 2.10036 A15 2.08632 -0.00001 0.00000 -0.00005 -0.00005 2.08627 A16 2.09662 -0.00000 -0.00005 -0.00002 -0.00007 2.09655 A17 2.08279 -0.00001 0.00004 -0.00005 -0.00001 2.08278 A18 2.10030 0.00001 -0.00002 0.00005 0.00002 2.10033 A19 2.10009 0.00000 -0.00002 0.00001 -0.00002 2.10008 A20 2.09846 -0.00001 -0.00008 -0.00004 -0.00012 2.09835 A21 2.09546 0.00000 0.00005 0.00003 0.00008 2.09554 A22 2.08926 0.00001 0.00002 0.00001 0.00003 2.08929 A23 2.11240 0.00002 0.00005 0.00014 0.00019 2.11259 A24 2.07795 -0.00000 0.00038 -0.00007 0.00031 2.07826 A25 2.09283 -0.00002 -0.00043 -0.00007 -0.00050 2.09233 A26 2.12261 0.00009 0.00047 -0.00047 0.00001 2.12262 A27 2.09048 -0.00000 -0.00019 0.00038 0.00019 2.09068 A28 2.07003 -0.00009 -0.00029 0.00008 -0.00020 2.06983 A29 2.10378 0.00003 0.00014 0.00001 0.00016 2.10394 A30 2.08351 -0.00002 -0.00028 -0.00016 -0.00044 2.08306 A31 2.09590 -0.00001 0.00014 0.00015 0.00029 2.09619 A32 2.10250 0.00002 0.00005 -0.00007 -0.00002 2.10248 A33 2.08530 0.00000 -0.00003 0.00009 0.00006 2.08536 A34 2.09538 -0.00002 -0.00002 -0.00002 -0.00004 2.09534 A35 2.08274 -0.00001 -0.00009 0.00006 -0.00004 2.08271 A36 2.10114 0.00001 0.00013 -0.00009 0.00004 2.10119 A37 2.09929 0.00001 -0.00003 0.00003 -0.00001 2.09928 A38 2.09758 0.00000 -0.00003 0.00002 -0.00001 2.09757 A39 2.09683 -0.00001 -0.00005 -0.00002 -0.00008 2.09676 A40 2.08876 0.00001 0.00008 -0.00000 0.00008 2.08884 A41 2.10971 0.00005 0.00022 -0.00011 0.00011 2.10982 A42 2.09306 -0.00003 -0.00011 0.00004 -0.00007 2.09299 A43 2.08034 -0.00003 -0.00010 0.00006 -0.00004 2.08029 A44 1.98490 0.00000 -0.00020 -0.00026 -0.00046 1.98444 A45 1.88422 0.00001 -0.00023 0.00008 -0.00014 1.88408 A46 1.91473 -0.00002 -0.00021 0.00009 -0.00012 1.91461 A47 1.90420 0.00001 -0.00057 0.00028 -0.00028 1.90392 A48 1.90269 -0.00000 0.00048 -0.00035 0.00013 1.90282 A49 1.86960 0.00000 0.00077 0.00019 0.00095 1.87055 A50 1.98925 -0.00013 0.00017 -0.00040 -0.00023 1.98902 A51 1.92478 0.00004 0.00017 0.00017 0.00034 1.92512 A52 1.91865 0.00006 -0.00048 0.00017 -0.00030 1.91834 A53 1.88058 0.00005 0.00015 -0.00007 0.00008 1.88066 A54 1.87999 0.00002 -0.00037 0.00019 -0.00018 1.87982 A55 1.86592 -0.00003 0.00036 -0.00005 0.00031 1.86623 A56 1.95055 0.00008 -0.00028 0.00062 0.00033 1.95088 A57 1.93141 -0.00003 0.00042 0.00008 0.00051 1.93192 A58 1.90490 -0.00006 -0.00007 -0.00024 -0.00030 1.90460 A59 1.89482 -0.00003 0.00004 -0.00054 -0.00050 1.89432 A60 1.93485 0.00002 0.00002 -0.00002 0.00000 1.93486 A61 1.84455 0.00001 -0.00012 0.00007 -0.00006 1.84449 A62 1.92797 -0.00003 0.00033 -0.00060 -0.00028 1.92769 A63 1.92492 0.00001 0.00002 0.00005 0.00007 1.92499 A64 1.92066 0.00001 -0.00016 0.00017 0.00000 1.92066 A65 1.89916 0.00001 -0.00002 0.00017 0.00015 1.89932 A66 1.88905 0.00000 -0.00013 0.00014 0.00001 1.88906 A67 1.90141 -0.00000 -0.00003 0.00008 0.00005 1.90146 A68 1.90650 -0.00006 -0.00031 -0.00027 -0.00057 1.90593 A69 1.80677 0.00004 -0.00082 0.00008 -0.00075 1.80602 A70 1.92037 0.00002 0.00045 0.00023 0.00068 1.92105 A71 1.90334 -0.00002 -0.00036 -0.00007 -0.00043 1.90291 A72 1.94689 -0.00005 -0.00028 -0.00022 -0.00050 1.94639 A73 1.97899 0.00001 0.00071 0.00005 0.00077 1.97977 A74 1.90490 0.00001 0.00026 -0.00005 0.00021 1.90511 A75 1.79050 -0.00002 -0.00065 -0.00014 -0.00083 1.78967 A76 1.98778 -0.00001 0.00092 -0.00043 0.00051 1.98828 A77 1.94965 0.00001 -0.00071 0.00052 -0.00019 1.94946 A78 1.88991 0.00001 0.00025 -0.00011 0.00016 1.89007 A79 1.93867 0.00000 0.00021 -0.00019 0.00002 1.93870 A80 1.90437 0.00001 -0.00001 0.00030 0.00028 1.90466 A81 1.87038 0.00001 -0.00034 0.00005 -0.00036 1.87002 D1 0.97854 -0.00007 -0.04758 -0.00001 -0.04759 0.93095 D2 3.03463 -0.00002 -0.04604 -0.00009 -0.04614 2.98849 D3 -1.16445 -0.00004 -0.04593 -0.00064 -0.04656 -1.21100 D4 -2.32826 0.00012 0.01796 -0.00112 0.01684 -2.31142 D5 0.81512 0.00012 0.01563 -0.00069 0.01494 0.83006 D6 1.93379 -0.00009 0.01416 -0.00062 0.01353 1.94733 D7 -1.20602 -0.00009 0.01183 -0.00020 0.01164 -1.19438 D8 -0.22426 -0.00002 0.01465 -0.00084 0.01381 -0.21044 D9 2.91912 -0.00002 0.01233 -0.00041 0.01191 2.93103 D10 0.08344 -0.00002 -0.00256 0.00042 -0.00213 0.08131 D11 -3.06964 -0.00003 -0.00217 -0.00051 -0.00268 -3.07232 D12 2.12437 0.00002 -0.00106 0.00013 -0.00093 2.12343 D13 -1.02871 0.00001 -0.00068 -0.00080 -0.00148 -1.03019 D14 -1.98118 0.00003 -0.00133 0.00083 -0.00051 -1.98169 D15 1.14893 0.00002 -0.00095 -0.00010 -0.00106 1.14787 D16 -0.98603 -0.00011 -0.00213 -0.00042 -0.00255 -0.98859 D17 1.12955 -0.00009 -0.00313 -0.00017 -0.00330 1.12624 D18 -3.12191 -0.00009 -0.00246 0.00015 -0.00231 -3.12422 D19 -3.08330 0.00000 -0.00011 -0.00064 -0.00075 -3.08405 D20 -0.96772 0.00002 -0.00111 -0.00039 -0.00150 -0.96922 D21 1.06401 0.00002 -0.00044 -0.00007 -0.00050 1.06350 D22 1.05221 0.00005 0.00025 -0.00111 -0.00086 1.05135 D23 -3.11540 0.00006 -0.00074 -0.00086 -0.00161 -3.11700 D24 -1.08367 0.00006 -0.00007 -0.00054 -0.00061 -1.08428 D25 3.14133 0.00001 -0.00229 0.00040 -0.00190 3.13944 D26 0.00170 0.00001 -0.00265 0.00053 -0.00213 -0.00043 D27 -0.00204 0.00000 0.00003 -0.00003 -0.00000 -0.00204 D28 3.14151 0.00001 -0.00033 0.00010 -0.00023 3.14128 D29 -3.13919 -0.00000 0.00261 -0.00041 0.00220 -3.13699 D30 0.00015 0.00000 0.00354 -0.00020 0.00334 0.00349 D31 0.00409 -0.00000 0.00041 -0.00000 0.00041 0.00449 D32 -3.13975 0.00000 0.00135 0.00020 0.00154 -3.13821 D33 -0.00051 -0.00000 -0.00039 0.00005 -0.00035 -0.00085 D34 -3.14012 0.00000 -0.00043 0.00019 -0.00025 -3.14037 D35 3.13916 -0.00000 -0.00003 -0.00008 -0.00012 3.13904 D36 -0.00045 -0.00000 -0.00007 0.00006 -0.00002 -0.00047 D37 0.00108 -0.00000 0.00031 -0.00002 0.00029 0.00137 D38 -3.14102 0.00000 -0.00002 0.00017 0.00014 -3.14088 D39 3.14068 -0.00000 0.00035 -0.00016 0.00019 3.14087 D40 -0.00142 -0.00000 0.00002 0.00002 0.00004 -0.00138 D41 0.00094 0.00000 0.00013 -0.00002 0.00011 0.00105 D42 3.13876 -0.00000 -0.00038 -0.00006 -0.00045 3.13831 D43 -3.14014 -0.00000 0.00046 -0.00020 0.00026 -3.13988 D44 -0.00233 -0.00001 -0.00005 -0.00025 -0.00030 -0.00263 D45 -0.00359 -0.00000 -0.00050 0.00003 -0.00047 -0.00405 D46 3.14027 -0.00001 -0.00143 -0.00018 -0.00161 3.13866 D47 -3.14142 0.00000 0.00001 0.00008 0.00009 -3.14132 D48 0.00244 -0.00000 -0.00092 -0.00013 -0.00105 0.00139 D49 3.12745 -0.00001 0.00066 -0.00085 -0.00020 3.12726 D50 -0.01386 -0.00001 0.00092 -0.00107 -0.00014 -0.01401 D51 -0.00279 0.00000 0.00028 0.00006 0.00034 -0.00245 D52 3.13908 0.00000 0.00054 -0.00015 0.00039 3.13948 D53 -3.12466 0.00001 -0.00095 0.00109 0.00014 -3.12453 D54 0.02982 0.00001 -0.00122 0.00137 0.00015 0.02998 D55 0.00579 0.00000 -0.00057 0.00018 -0.00039 0.00540 D56 -3.12291 0.00001 -0.00084 0.00047 -0.00038 -3.12328 D57 -0.00159 -0.00000 0.00018 -0.00026 -0.00008 -0.00167 D58 3.14062 -0.00000 0.00004 -0.00004 0.00000 3.14062 D59 3.13973 -0.00000 -0.00009 -0.00005 -0.00013 3.13959 D60 -0.00125 -0.00000 -0.00023 0.00018 -0.00005 -0.00131 D61 0.00302 0.00000 -0.00035 0.00021 -0.00014 0.00288 D62 3.14118 0.00001 -0.00032 0.00036 0.00004 3.14122 D63 -3.13919 0.00000 -0.00021 -0.00001 -0.00022 -3.13941 D64 -0.00103 0.00000 -0.00018 0.00014 -0.00004 -0.00107 D65 -0.00004 -0.00000 0.00005 0.00003 0.00008 0.00004 D66 3.13578 -0.00000 0.00028 -0.00012 0.00015 3.13594 D67 -3.13820 -0.00000 0.00003 -0.00012 -0.00009 -3.13829 D68 -0.00238 -0.00000 0.00026 -0.00028 -0.00002 -0.00240 D69 -0.00442 -0.00000 0.00042 -0.00023 0.00018 -0.00424 D70 3.12437 -0.00001 0.00068 -0.00051 0.00017 3.12453 D71 -3.14027 -0.00000 0.00019 -0.00007 0.00011 -3.14016 D72 -0.01148 -0.00001 0.00046 -0.00036 0.00010 -0.01138 D73 3.02318 0.00000 0.00042 0.00104 0.00145 3.02463 D74 -1.14232 -0.00000 0.00086 0.00080 0.00166 -1.14067 D75 0.91079 0.00003 0.00111 0.00095 0.00206 0.91285 D76 0.91879 -0.00001 0.00123 0.00090 0.00213 0.92092 D77 3.03648 -0.00002 0.00167 0.00066 0.00233 3.03881 D78 -1.19359 0.00001 0.00193 0.00081 0.00274 -1.19085 D79 -1.11751 -0.00002 0.00036 0.00071 0.00107 -1.11643 D80 1.00018 -0.00003 0.00080 0.00047 0.00128 1.00145 D81 3.05330 0.00000 0.00106 0.00062 0.00168 3.05498 D82 -3.12185 -0.00000 -0.00060 -0.00027 -0.00087 -3.12272 D83 -1.00785 -0.00000 -0.00045 -0.00048 -0.00093 -1.00878 D84 1.01491 -0.00004 -0.00039 -0.00050 -0.00088 1.01403 D85 1.01930 0.00000 -0.00104 -0.00018 -0.00122 1.01809 D86 3.13330 0.00000 -0.00089 -0.00039 -0.00128 3.13203 D87 -1.12712 -0.00003 -0.00083 -0.00040 -0.00123 -1.12835 D88 -0.98808 0.00000 -0.00135 -0.00019 -0.00153 -0.98961 D89 1.12592 0.00000 -0.00120 -0.00040 -0.00159 1.12433 D90 -3.13450 -0.00003 -0.00113 -0.00041 -0.00155 -3.13605 D91 -3.09423 0.00000 0.00041 0.00130 0.00170 -3.09253 D92 -0.99410 0.00000 0.00061 0.00115 0.00176 -0.99234 D93 1.10413 0.00001 0.00047 0.00140 0.00187 1.10600 D94 1.05386 0.00001 0.00003 0.00116 0.00119 1.05505 D95 -3.12919 0.00001 0.00023 0.00102 0.00124 -3.12794 D96 -1.03096 0.00001 0.00009 0.00127 0.00135 -1.02960 D97 -0.96493 -0.00001 0.00014 0.00141 0.00155 -0.96338 D98 1.13521 -0.00001 0.00034 0.00127 0.00161 1.13681 D99 -3.04975 0.00000 0.00020 0.00151 0.00171 -3.04803 D100 2.14314 -0.00007 -0.00492 -0.00079 -0.00570 2.13744 D101 -1.99337 -0.00001 -0.00498 -0.00032 -0.00529 -1.99866 D102 0.08316 0.00001 -0.00499 -0.00058 -0.00558 0.07758 D103 -2.52050 0.00004 0.00107 0.00021 0.00129 -2.51920 D104 1.60693 -0.00003 0.00146 -0.00039 0.00108 1.60801 D105 -0.44286 -0.00001 0.00147 0.00022 0.00171 -0.44116 D106 0.27672 0.00002 0.00634 0.00072 0.00706 0.28378 D107 -1.80587 0.00004 0.00692 0.00083 0.00774 -1.79813 D108 2.38850 0.00004 0.00655 0.00079 0.00734 2.39584 D109 -0.53250 -0.00001 -0.00532 -0.00055 -0.00588 -0.53838 D110 -2.57061 -0.00001 -0.00567 -0.00013 -0.00580 -2.57641 D111 1.54524 -0.00002 -0.00581 -0.00061 -0.00642 1.53882 D112 1.53177 0.00000 -0.00540 -0.00035 -0.00575 1.52601 D113 -0.50634 0.00000 -0.00576 0.00008 -0.00568 -0.51202 D114 -2.67367 -0.00000 -0.00589 -0.00040 -0.00630 -2.67997 D115 -2.59237 -0.00001 -0.00474 -0.00054 -0.00528 -2.59765 D116 1.65270 -0.00001 -0.00509 -0.00011 -0.00520 1.64750 D117 -0.51462 -0.00002 -0.00523 -0.00059 -0.00582 -0.52045 D118 0.60231 0.00002 0.00240 0.00020 0.00259 0.60490 D119 2.70925 0.00001 0.00324 -0.00042 0.00282 2.71207 D120 -1.48311 0.00003 0.00352 -0.00024 0.00328 -1.47983 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.066146 0.001800 NO RMS Displacement 0.009311 0.001200 NO Predicted change in Energy=-9.294381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091391 -0.156555 0.062140 2 8 0 -0.238530 -0.310132 1.487069 3 1 0 0.312552 0.357622 1.911630 4 6 0 1.410529 -0.192136 -0.274662 5 6 0 2.035828 0.735592 -1.107467 6 6 0 3.402107 0.651753 -1.372766 7 6 0 4.165043 -0.360969 -0.808371 8 6 0 3.551786 -1.293999 0.024649 9 6 0 2.191354 -1.210344 0.285009 10 1 0 1.719885 -1.940159 0.931167 11 1 0 4.135693 -2.091539 0.469253 12 1 0 5.226918 -0.425704 -1.014030 13 1 0 3.866231 1.384899 -2.022248 14 1 0 1.468041 1.537307 -1.559869 15 6 0 -0.792333 -1.357455 -0.584330 16 6 0 -1.496825 -2.288885 0.176537 17 6 0 -2.139816 -3.362634 -0.435955 18 6 0 -2.089835 -3.519679 -1.815127 19 6 0 -1.386910 -2.594321 -2.581840 20 6 0 -0.743298 -1.526204 -1.970509 21 1 0 -0.187377 -0.824317 -2.581206 22 1 0 -1.335011 -2.707188 -3.658457 23 1 0 -2.590013 -4.355335 -2.290148 24 1 0 -2.682061 -4.077312 0.172517 25 1 0 -1.541054 -2.171300 1.249936 26 6 0 -0.766773 1.165881 -0.369435 27 6 0 -2.239097 1.260137 0.024286 28 6 0 -2.869246 2.623085 -0.253226 29 6 0 -4.330695 2.670289 0.182481 30 1 0 -4.772835 3.634991 -0.070421 31 1 0 -4.899078 1.881699 -0.313267 32 1 0 -4.403530 2.533978 1.262520 33 8 0 -2.151448 3.666093 0.436392 34 6 0 -1.694411 4.627758 -0.512914 35 6 0 -2.525301 4.324215 -1.754256 36 8 0 -2.743223 2.922587 -1.644972 37 1 0 -2.005228 4.517386 -2.692137 38 1 0 -3.474797 4.872376 -1.750442 39 1 0 -0.623996 4.489949 -0.702149 40 1 0 -1.861351 5.629536 -0.113188 41 1 0 -2.823426 0.507824 -0.510647 42 1 0 -2.353017 1.052504 1.089788 43 1 0 -0.218711 1.991577 0.094613 44 1 0 -0.679127 1.287997 -1.449705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440715 0.000000 3 H 1.961673 0.964281 0.000000 4 C 1.539631 2.415991 2.507520 0.000000 5 C 2.586304 3.605255 3.496783 1.394720 0.000000 6 C 3.862233 4.728437 4.518752 2.425771 1.394321 7 C 4.349345 4.966194 4.770374 2.810818 2.413599 8 C 3.816795 4.180091 4.096485 2.426658 2.774718 9 C 2.524097 2.856513 2.938420 1.399880 2.397884 10 H 2.686480 2.607951 2.867350 2.145998 3.378683 11 H 4.666706 4.831479 4.763953 3.404065 3.858517 12 H 5.432770 6.011654 5.772702 3.894361 3.397116 13 H 4.731123 5.660168 5.399938 3.401701 2.146811 14 H 2.816364 3.950854 3.844231 2.155467 1.081571 15 C 1.533429 2.386269 3.223675 2.511267 3.557108 16 C 2.556397 2.686311 3.645325 3.612844 4.824497 17 C 3.837068 4.078073 5.036424 4.762670 5.889176 18 C 4.339183 4.963166 5.890131 5.069331 5.969021 19 C 3.822526 4.805447 5.638565 4.349624 4.997723 20 C 2.536253 3.699793 4.442367 3.048706 3.685662 21 H 2.728075 4.100959 4.672524 2.876300 3.089962 22 H 4.679227 5.781401 6.567602 5.031257 5.451866 23 H 5.422742 6.013361 6.949230 6.115451 6.979590 24 H 4.700648 4.678732 5.626798 5.660728 6.860093 25 H 2.751651 2.284020 3.204550 3.866953 5.177013 26 C 1.546362 2.429869 2.649808 2.567847 2.929917 27 C 2.573148 2.933896 3.299623 3.939319 4.453201 28 C 3.942377 4.307326 4.465732 5.122734 5.324670 29 C 5.096786 5.227875 5.467918 6.431494 6.777879 30 H 6.025721 6.208840 6.366383 7.274793 7.472608 31 H 5.235386 5.455826 5.868054 6.641794 7.073700 32 H 5.222492 5.048426 5.234434 6.602871 7.093403 33 O 4.358502 4.535807 4.381051 5.298982 5.338972 34 C 5.078387 5.522887 5.304750 5.738362 5.423757 35 C 5.412995 6.100220 6.101310 6.170688 5.839559 36 O 4.407671 5.151082 5.344738 5.369629 5.283104 37 H 5.752785 6.625097 6.623474 6.300094 5.757020 38 H 6.326376 6.914715 6.938140 7.189828 6.920505 39 H 4.738966 5.289805 4.978462 5.122886 4.618889 40 H 6.053292 6.361920 6.051348 6.680056 6.334610 41 H 2.869407 3.367730 3.965393 4.297907 4.901063 42 H 2.762759 2.546697 2.874638 4.192270 4.918366 43 H 2.152146 2.690202 2.500719 2.749435 2.847006 44 H 2.172059 3.372356 3.625962 2.817478 2.791641 6 7 8 9 10 6 C 0.000000 7 C 1.387883 0.000000 8 C 2.400234 1.393037 0.000000 9 C 2.771560 2.410885 1.387646 0.000000 10 H 3.854347 3.390963 2.143632 1.082790 0.000000 11 H 3.384795 2.151292 1.083831 2.142640 2.464226 12 H 2.149312 1.083543 2.153801 3.393791 4.286799 13 H 1.083855 2.147287 3.386024 3.855377 4.938165 14 H 2.135375 3.382605 3.856032 3.387675 4.285027 15 C 4.717189 5.061497 4.387055 3.111234 2.991240 16 C 5.920070 6.061654 5.147946 3.844175 3.322394 17 C 6.906941 6.992849 6.073364 4.889905 4.334715 18 C 6.910713 7.079160 6.337690 5.298318 4.954895 19 C 5.910461 6.241573 5.733703 4.789383 4.735116 20 C 4.720718 5.176886 4.741553 3.714742 3.828623 21 H 4.064911 4.722414 4.581749 3.744671 4.149641 22 H 6.240766 6.624072 6.280379 5.497883 5.566451 23 H 7.862444 7.986326 7.242359 6.275657 5.897896 24 H 7.859329 7.852144 6.828583 5.655292 4.951777 25 H 6.267618 6.330361 5.311121 3.973083 3.284626 26 C 4.318630 5.181384 4.985606 3.850358 4.185991 27 C 5.843378 6.658401 6.329134 5.079384 5.170867 28 C 6.668537 7.661200 7.526647 6.371385 6.579218 29 C 8.141837 9.074573 8.824625 7.589924 7.643709 30 H 8.799176 9.818245 9.674880 8.491380 8.616316 31 H 8.458427 9.350560 9.034177 7.758407 7.743765 32 H 8.450768 9.278456 8.914751 7.646435 7.591042 33 O 6.572768 7.593729 7.569606 6.531652 6.830966 34 C 6.520925 7.701162 7.929614 7.058278 7.541905 35 C 6.983315 8.222308 8.465213 7.552270 8.029663 36 O 6.557124 7.694529 7.758504 6.719821 7.085347 37 H 6.776661 8.088211 8.487257 7.699454 8.288830 38 H 8.077630 9.308198 9.515671 8.558493 8.976992 39 H 5.602765 6.817446 7.170735 6.433817 7.036177 40 H 7.353153 8.525659 8.789562 7.960335 8.438970 41 H 6.286591 7.048555 6.646536 5.360334 5.358463 42 H 6.272657 6.934408 6.442615 5.139985 5.056652 43 H 4.130213 5.056397 5.001655 4.012102 4.462794 44 H 4.131247 5.157168 5.171175 4.182176 4.673843 11 12 13 14 15 11 H 0.000000 12 H 2.483125 0.000000 13 H 4.285535 2.479165 0.000000 14 H 4.939861 4.275571 2.447108 0.000000 15 C 5.092579 6.106078 5.593776 3.800081 0.000000 16 C 5.643571 7.077967 6.862486 5.142498 1.393840 17 C 6.466615 7.951636 7.818440 6.187830 2.420428 18 C 6.783449 7.984317 7.718323 6.188436 2.805991 19 C 6.329385 7.134680 6.613836 5.124990 2.423511 20 C 5.484214 6.145684 5.452060 3.800493 1.397273 21 H 5.440596 5.650622 4.650248 3.059543 2.153537 22 H 6.880816 7.433511 6.817277 5.502446 3.400961 23 H 7.614079 8.841657 8.643214 7.191964 3.889570 24 H 7.107258 8.791705 8.805275 7.193640 3.397280 25 H 5.730732 7.346979 7.252067 5.541067 2.141836 26 C 5.945448 6.234820 4.923869 2.559196 2.532599 27 C 7.215932 7.724089 6.440411 4.040946 3.052102 28 C 8.474599 8.684573 7.073132 4.658142 4.501988 29 C 9.717869 10.117549 8.585025 6.159933 5.415785 30 H 10.604069 10.833961 9.138162 6.750353 6.405702 31 H 9.900811 10.409178 8.944164 6.497140 5.237456 32 H 9.743871 10.328985 8.972125 6.590492 5.620929 33 O 8.525230 8.560772 6.889210 4.649461 5.303310 34 C 8.950068 8.584486 6.611730 4.544019 6.053232 35 C 9.511821 9.121764 7.040105 4.873543 6.054195 36 O 8.771026 8.667889 6.796448 4.434072 4.821794 37 H 9.559456 8.919312 6.688442 4.714499 6.358279 38 H 10.551906 10.214294 8.131855 5.965790 6.882312 39 H 8.206266 7.648144 5.616594 3.718924 5.851012 40 H 9.793813 9.365950 7.380152 5.470290 7.083983 41 H 7.493079 8.119908 6.914167 4.536231 2.758629 42 H 7.236949 8.004159 6.962348 4.675061 3.323598 43 H 5.981056 6.060299 4.640680 2.405994 3.464970 44 H 6.187581 6.165059 4.582300 2.164399 2.785696 16 17 18 19 20 16 C 0.000000 17 C 1.393385 0.000000 18 C 2.415210 1.388984 0.000000 19 C 2.777412 2.400416 1.392207 0.000000 20 C 2.399852 2.770848 2.410653 1.388826 0.000000 21 H 3.385966 3.854501 3.386916 2.138176 1.083811 22 H 3.861132 3.385535 2.151225 1.083761 2.143366 23 H 3.398501 2.150853 1.083580 2.152605 3.393598 24 H 2.145523 1.083988 2.147653 3.385729 3.854804 25 H 1.080726 2.149424 3.393214 3.858137 3.379916 26 C 3.573020 4.732560 5.078877 4.406635 3.132301 27 C 3.629009 4.646686 5.123705 4.730218 3.739026 28 C 5.118172 6.032768 6.385966 5.902634 4.968432 29 C 5.711765 6.448145 6.879505 6.635018 5.925819 30 H 6.773887 7.485531 7.837843 7.521705 6.818023 31 H 5.404536 5.927193 6.270751 6.125072 5.624123 32 H 5.734832 6.540585 7.174388 7.083682 6.350972 33 O 5.996484 7.082664 7.530501 6.991926 5.893726 34 C 6.953728 8.003167 8.260318 7.518873 6.395346 35 C 6.965545 7.808596 7.856208 7.060239 6.119616 36 O 5.659580 6.428828 6.477550 5.757915 4.888498 37 H 7.403586 8.197755 8.085216 7.139388 6.215962 38 H 7.675238 8.445439 8.505815 7.797568 6.960700 39 H 6.891046 8.001977 8.218366 7.369000 6.149558 40 H 7.932101 9.002269 9.308971 8.599487 7.476918 41 H 3.170753 3.931075 4.296580 3.997090 3.255057 42 H 3.568189 4.676194 5.423343 5.264366 4.313507 43 H 4.467957 5.713118 6.125532 5.436778 4.112749 44 H 4.013400 4.978923 5.023681 4.105494 2.862705 21 22 23 24 25 21 H 0.000000 22 H 2.454127 0.000000 23 H 4.280825 2.482677 0.000000 24 H 4.938463 4.285808 2.480019 0.000000 25 H 4.280708 4.941858 4.289817 2.468929 0.000000 26 C 3.031257 5.112849 6.123493 5.608307 3.789281 27 C 3.917025 5.488136 6.083854 5.357849 3.710019 28 C 4.949393 6.508555 7.274983 6.716518 5.197087 29 C 6.084186 7.255632 7.648743 6.946093 5.688808 30 H 6.871382 8.057039 8.575385 7.994372 6.775010 31 H 5.887801 6.704533 6.938332 6.376595 5.490604 32 H 6.620296 7.816754 7.960712 6.918144 5.507591 33 O 5.755628 7.619257 8.483494 7.766048 5.925334 34 C 6.022799 7.989058 9.200904 8.787691 7.025549 35 C 5.714640 7.381287 8.696319 8.621060 7.223962 36 O 4.631217 6.142602 7.308069 7.232261 5.981086 37 H 5.643640 7.319661 8.901053 9.084777 7.777783 38 H 6.629450 8.103641 9.285730 9.188205 7.896518 39 H 5.653575 7.813071 9.199240 8.854300 7.001704 40 H 7.109537 9.074522 10.245378 9.745671 7.925512 41 H 3.607017 4.739240 5.183766 4.637906 3.452801 42 H 4.657107 6.141453 6.381603 5.221558 3.328339 43 H 3.884617 6.116376 7.182858 6.550234 4.518064 44 H 2.446218 4.611971 6.017061 5.952301 4.471881 26 27 28 29 30 26 C 0.000000 27 C 1.526970 0.000000 28 C 2.560731 1.527000 0.000000 29 C 3.907608 2.527516 1.525747 0.000000 30 H 4.715342 3.474008 2.163567 1.090916 0.000000 31 H 4.194222 2.752414 2.161822 1.091191 1.774526 32 H 4.214376 2.800119 2.158577 1.091040 1.767866 33 O 2.969468 2.442568 1.441760 2.409401 2.670111 34 C 3.586878 3.453424 2.338031 3.356375 3.264671 35 C 3.871075 3.554391 2.294609 3.121837 2.891667 36 O 2.935876 2.409213 1.429175 2.433785 2.665718 37 H 4.261608 4.247743 3.206741 4.133158 3.913012 38 H 4.793608 4.210093 2.769053 3.052530 2.457334 39 H 3.343727 3.683469 2.954295 4.222955 4.282861 40 H 4.603041 4.387852 3.173990 3.865518 3.529416 41 H 2.163978 1.092505 2.131360 2.725535 3.711222 42 H 2.158322 1.091505 2.130001 2.711392 3.724359 43 H 1.094297 2.149862 2.746840 4.168547 4.844388 44 H 1.090678 2.146377 2.830308 4.231869 4.916224 31 32 33 34 35 31 H 0.000000 32 H 1.775989 0.000000 33 O 3.360880 2.652554 0.000000 34 C 4.224995 3.856865 1.426486 0.000000 35 C 3.698263 3.979149 2.317721 1.524286 0.000000 36 O 2.739452 3.370630 2.288028 2.299820 1.422671 37 H 4.580419 5.032402 3.245578 2.204043 1.089685 38 H 3.610844 3.925377 2.826413 2.181991 1.096374 39 H 5.022999 4.687283 2.075602 1.095715 2.179303 40 H 4.828468 4.235296 2.059443 1.091425 2.199500 41 H 2.496963 3.121882 3.364981 4.271831 4.024957 42 H 3.023004 2.535588 2.701556 3.973016 4.338474 43 H 4.699390 4.378460 2.579979 3.081596 3.765618 44 H 4.410438 4.772820 3.373490 3.614192 3.566473 36 37 38 39 40 36 O 0.000000 37 H 2.045623 0.000000 38 H 2.085186 1.781135 0.000000 39 H 2.799404 2.422521 3.061411 0.000000 40 H 3.232899 2.812216 2.420145 1.782297 0.000000 41 H 2.669121 4.637341 4.583742 4.553184 5.226423 42 H 3.335923 5.140945 4.890472 4.244594 4.757952 43 H 3.204075 4.163812 4.722851 2.653478 3.997023 44 H 2.640172 3.705555 4.555654 3.288522 4.693921 41 42 43 44 41 H 0.000000 42 H 1.754808 0.000000 43 H 3.058169 2.535249 0.000000 44 H 2.467492 3.050637 1.758388 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.776968 -0.050034 -0.635740 2 8 0 0.769506 0.073598 -2.071121 3 1 0 0.624795 -0.805661 -2.439633 4 6 0 1.801892 -1.132172 -0.249772 5 6 0 1.533617 -2.160785 0.653128 6 6 0 2.503872 -3.113826 0.960450 7 6 0 3.757830 -3.053769 0.368671 8 6 0 4.038036 -2.030709 -0.534316 9 6 0 3.071869 -1.081626 -0.836517 10 1 0 3.296574 -0.287219 -1.537130 11 1 0 5.014373 -1.970731 -1.001069 12 1 0 4.511586 -3.794788 0.607014 13 1 0 2.271875 -3.904714 1.664307 14 1 0 0.564935 -2.235120 1.128444 15 6 0 1.226787 1.306441 -0.079822 16 6 0 1.446813 2.401317 -0.913864 17 6 0 1.838878 3.628491 -0.382969 18 6 0 2.014462 3.779486 0.986574 19 6 0 1.798063 2.690145 1.826067 20 6 0 1.410656 1.466286 1.296046 21 1 0 1.262067 0.624753 1.962671 22 1 0 1.936340 2.791948 2.896138 23 1 0 2.319718 4.734267 1.398104 24 1 0 2.006141 4.468329 -1.047594 25 1 0 1.310120 2.290852 -1.980204 26 6 0 -0.653974 -0.387928 -0.156712 27 6 0 -1.704402 0.629861 -0.595282 28 6 0 -3.138626 0.221862 -0.266245 29 6 0 -4.147309 1.259897 -0.748889 30 1 0 -5.158885 0.971684 -0.459499 31 1 0 -3.922064 2.236106 -0.316479 32 1 0 -4.112466 1.337700 -1.836594 33 8 0 -3.459583 -1.045920 -0.873193 34 6 0 -3.862398 -1.963515 0.142003 35 6 0 -4.161248 -1.063935 1.335692 36 8 0 -3.255227 0.015910 1.143197 37 1 0 -3.945860 -1.523353 2.300034 38 1 0 -5.199967 -0.713147 1.328837 39 1 0 -3.048450 -2.663822 0.360293 40 1 0 -4.731687 -2.522773 -0.208391 41 1 0 -1.516215 1.596552 -0.122353 42 1 0 -1.642912 0.786346 -1.673760 43 1 0 -0.919924 -1.371382 -0.556179 44 1 0 -0.668374 -0.467474 0.930966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3542603 0.2048483 0.1536765 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1815.9918463011 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.11D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.79D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000047 0.000211 -0.000453 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.212032386 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012952 0.000109841 0.000038699 2 8 0.000048496 -0.000415463 -0.000059124 3 1 -0.000068384 0.000131257 -0.000060689 4 6 -0.000019631 0.000019987 -0.000013876 5 6 -0.000028244 -0.000020540 0.000012423 6 6 0.000015989 -0.000012603 0.000004761 7 6 -0.000006599 0.000012291 -0.000013472 8 6 -0.000034588 -0.000011126 0.000010161 9 6 0.000021706 -0.000023076 0.000010530 10 1 -0.000010748 0.000008914 0.000010994 11 1 -0.000002375 -0.000002268 0.000000165 12 1 0.000000976 0.000002744 0.000001858 13 1 -0.000002476 0.000001548 0.000000323 14 1 -0.000021886 0.000012522 -0.000001434 15 6 0.000028159 0.000057106 0.000111163 16 6 -0.000020367 -0.000016455 0.000020712 17 6 0.000000984 0.000020952 0.000026198 18 6 0.000018322 0.000016288 -0.000014650 19 6 -0.000009873 -0.000017895 0.000024962 20 6 0.000005459 0.000049226 0.000026120 21 1 0.000019919 -0.000001518 0.000002970 22 1 0.000002789 0.000002071 0.000001732 23 1 -0.000007117 0.000003095 0.000000793 24 1 0.000000574 -0.000001481 -0.000003544 25 1 0.000011763 -0.000019773 0.000004874 26 6 0.000002062 0.000056080 -0.000081411 27 6 0.000048119 0.000009208 0.000023898 28 6 -0.000074258 -0.000164895 -0.000214693 29 6 0.000004114 0.000014831 0.000029926 30 1 0.000004543 -0.000004753 0.000001220 31 1 -0.000005691 -0.000002436 0.000002393 32 1 -0.000000874 -0.000000526 -0.000006147 33 8 0.000067618 0.000171022 0.000081955 34 6 -0.000067401 -0.000068739 0.000050218 35 6 0.000038871 0.000082686 -0.000056397 36 8 -0.000032465 -0.000029669 0.000103811 37 1 0.000004126 0.000005024 -0.000001477 38 1 0.000016271 -0.000016416 0.000002461 39 1 0.000014468 -0.000010020 -0.000024138 40 1 0.000013326 0.000008722 0.000005879 41 1 -0.000013990 0.000007411 -0.000005250 42 1 0.000027913 -0.000004204 -0.000008745 43 1 -0.000003933 0.000016386 -0.000009872 44 1 0.000001379 0.000024645 -0.000036285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415463 RMS 0.000056659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180830 RMS 0.000034495 Search for a local minimum. Step number 17 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= 1.58D-06 DEPred=-9.29D-07 R=-1.70D+00 Trust test=-1.70D+00 RLast= 9.21D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00232 0.00267 0.00341 0.00444 Eigenvalues --- 0.00449 0.00597 0.00689 0.01627 0.01810 Eigenvalues --- 0.01837 0.02787 0.02798 0.02810 0.02821 Eigenvalues --- 0.02822 0.02827 0.02844 0.02846 0.02857 Eigenvalues --- 0.02864 0.02864 0.02865 0.02867 0.02870 Eigenvalues --- 0.02874 0.02880 0.03531 0.03794 0.04744 Eigenvalues --- 0.04773 0.05053 0.05133 0.05321 0.05550 Eigenvalues --- 0.05588 0.05617 0.05684 0.06164 0.07568 Eigenvalues --- 0.08419 0.08734 0.09020 0.09434 0.09711 Eigenvalues --- 0.10396 0.11033 0.11244 0.12108 0.12305 Eigenvalues --- 0.12852 0.14706 0.15900 0.15957 0.15980 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16034 0.16049 Eigenvalues --- 0.16317 0.18057 0.18555 0.19949 0.21995 Eigenvalues --- 0.21998 0.21999 0.22006 0.22046 0.22361 Eigenvalues --- 0.23583 0.23671 0.24457 0.25061 0.26093 Eigenvalues --- 0.28148 0.28456 0.28728 0.29307 0.29946 Eigenvalues --- 0.31373 0.31636 0.31825 0.31905 0.31997 Eigenvalues --- 0.32041 0.32106 0.32179 0.32281 0.32381 Eigenvalues --- 0.32493 0.32520 0.33151 0.33193 0.33213 Eigenvalues --- 0.33231 0.33296 0.33318 0.33346 0.33366 Eigenvalues --- 0.33537 0.33737 0.35885 0.38473 0.40903 Eigenvalues --- 0.42069 0.42840 0.45537 0.50281 0.50298 Eigenvalues --- 0.50462 0.50650 0.53432 0.55876 0.55928 Eigenvalues --- 0.56469 0.56606 0.56681 0.56940 0.57035 Eigenvalues --- 0.59775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.75957234D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.18990 0.57319 0.23692 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00712104 RMS(Int)= 0.00004862 Iteration 2 RMS(Cart)= 0.00005285 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72256 -0.00009 -0.00051 -0.00004 -0.00056 2.72200 R2 2.90948 -0.00009 0.00015 -0.00008 0.00007 2.90955 R3 2.89776 -0.00018 -0.00046 0.00020 -0.00026 2.89750 R4 2.92220 0.00010 0.00018 0.00007 0.00026 2.92246 R5 1.82223 0.00003 0.00015 0.00003 0.00018 1.82241 R6 2.63564 -0.00004 -0.00008 0.00003 -0.00005 2.63559 R7 2.64539 -0.00000 -0.00004 -0.00007 -0.00010 2.64529 R8 2.63488 0.00000 0.00006 -0.00003 0.00003 2.63492 R9 2.04387 0.00002 0.00007 -0.00000 0.00007 2.04394 R10 2.62272 -0.00000 -0.00010 0.00008 -0.00002 2.62270 R11 2.04819 0.00000 0.00003 -0.00003 0.00000 2.04819 R12 2.63246 0.00002 0.00008 -0.00003 0.00005 2.63250 R13 2.04760 0.00000 0.00002 -0.00002 -0.00000 2.04760 R14 2.62227 -0.00003 -0.00010 0.00006 -0.00005 2.62222 R15 2.04814 0.00000 0.00002 -0.00001 0.00001 2.04815 R16 2.04618 0.00000 -0.00005 -0.00003 -0.00007 2.04610 R17 2.63398 0.00003 0.00007 0.00004 0.00011 2.63408 R18 2.64046 -0.00006 -0.00013 0.00005 -0.00007 2.64039 R19 2.63312 -0.00003 -0.00011 0.00006 -0.00005 2.63307 R20 2.04228 0.00000 0.00006 -0.00013 -0.00007 2.04220 R21 2.62480 0.00001 0.00004 -0.00003 0.00001 2.62481 R22 2.04844 -0.00000 0.00001 -0.00002 -0.00001 2.04843 R23 2.63089 -0.00001 -0.00008 0.00002 -0.00006 2.63083 R24 2.04767 0.00000 0.00001 -0.00001 -0.00000 2.04767 R25 2.62450 -0.00000 0.00001 0.00001 0.00001 2.62451 R26 2.04801 -0.00000 0.00001 -0.00002 -0.00001 2.04800 R27 2.04811 0.00001 0.00001 -0.00003 -0.00001 2.04809 R28 2.88556 -0.00004 0.00001 -0.00005 -0.00004 2.88552 R29 2.06792 0.00001 0.00008 0.00010 0.00018 2.06810 R30 2.06108 0.00004 -0.00001 -0.00003 -0.00005 2.06103 R31 2.88561 -0.00000 0.00034 -0.00032 0.00002 2.88563 R32 2.06454 0.00000 0.00001 -0.00001 -0.00000 2.06453 R33 2.06265 -0.00001 -0.00003 0.00001 -0.00003 2.06262 R34 2.88324 0.00001 0.00014 -0.00012 0.00002 2.88326 R35 2.72453 0.00015 -0.00037 0.00044 0.00007 2.72460 R36 2.70075 -0.00007 -0.00008 -0.00009 -0.00017 2.70058 R37 2.06153 -0.00001 0.00002 -0.00003 -0.00001 2.06152 R38 2.06205 0.00000 0.00001 -0.00002 -0.00001 2.06205 R39 2.06177 -0.00001 0.00001 -0.00002 -0.00001 2.06175 R40 2.69567 -0.00004 -0.00040 0.00039 -0.00002 2.69565 R41 2.88048 0.00000 0.00082 -0.00076 0.00006 2.88054 R42 2.07060 0.00002 -0.00008 0.00008 0.00000 2.07060 R43 2.06249 0.00001 0.00016 -0.00015 0.00001 2.06251 R44 2.68846 0.00006 -0.00018 0.00028 0.00010 2.68855 R45 2.05921 0.00000 0.00012 -0.00011 0.00001 2.05921 R46 2.07185 -0.00002 -0.00014 0.00009 -0.00005 2.07179 A1 1.88970 0.00000 0.00031 -0.00035 -0.00005 1.88965 A2 1.86168 -0.00016 -0.00154 0.00038 -0.00117 1.86051 A3 1.89926 0.00016 0.00098 0.00056 0.00154 1.90080 A4 1.91303 0.00006 0.00000 -0.00003 -0.00002 1.91300 A5 1.96575 -0.00009 -0.00014 -0.00042 -0.00057 1.96519 A6 1.93097 0.00003 0.00033 -0.00009 0.00024 1.93121 A7 1.87893 -0.00014 -0.00085 0.00021 -0.00064 1.87829 A8 2.15628 -0.00002 0.00000 -0.00008 -0.00008 2.15620 A9 2.06402 -0.00002 -0.00005 0.00001 -0.00004 2.06399 A10 2.06289 0.00004 0.00005 0.00007 0.00012 2.06300 A11 2.10939 -0.00002 0.00002 -0.00005 -0.00003 2.10936 A12 2.10303 -0.00000 0.00003 0.00002 0.00006 2.10309 A13 2.07076 0.00002 -0.00006 0.00003 -0.00002 2.07073 A14 2.10036 -0.00000 -0.00005 0.00001 -0.00004 2.10032 A15 2.08627 -0.00000 0.00003 -0.00002 0.00000 2.08628 A16 2.09655 0.00001 0.00003 0.00001 0.00004 2.09659 A17 2.08278 0.00001 -0.00001 0.00001 0.00000 2.08278 A18 2.10033 -0.00001 -0.00001 -0.00000 -0.00001 2.10032 A19 2.10008 -0.00000 0.00001 -0.00001 0.00001 2.10008 A20 2.09835 -0.00001 0.00006 -0.00001 0.00004 2.09839 A21 2.09554 0.00001 -0.00006 0.00003 -0.00003 2.09551 A22 2.08929 0.00000 0.00000 -0.00001 -0.00001 2.08928 A23 2.11259 -0.00002 -0.00007 -0.00002 -0.00009 2.11251 A24 2.07826 -0.00000 -0.00019 -0.00001 -0.00019 2.07806 A25 2.09233 0.00002 0.00025 0.00003 0.00028 2.09261 A26 2.12262 -0.00000 -0.00004 0.00018 0.00014 2.12276 A27 2.09068 -0.00004 -0.00006 -0.00008 -0.00014 2.09054 A28 2.06983 0.00004 0.00010 -0.00011 -0.00000 2.06983 A29 2.10394 -0.00002 -0.00008 0.00004 -0.00004 2.10390 A30 2.08306 0.00002 0.00021 0.00000 0.00022 2.08328 A31 2.09619 -0.00000 -0.00013 -0.00005 -0.00018 2.09600 A32 2.10248 -0.00001 0.00001 0.00002 0.00003 2.10251 A33 2.08536 0.00001 -0.00001 0.00001 -0.00000 2.08536 A34 2.09534 0.00000 0.00000 -0.00003 -0.00003 2.09531 A35 2.08271 0.00001 0.00002 -0.00004 -0.00001 2.08270 A36 2.10119 -0.00001 -0.00004 0.00004 -0.00000 2.10118 A37 2.09928 -0.00000 0.00002 -0.00000 0.00002 2.09930 A38 2.09757 0.00001 -0.00000 0.00001 0.00001 2.09759 A39 2.09676 -0.00000 0.00005 -0.00004 0.00001 2.09677 A40 2.08884 -0.00001 -0.00005 0.00003 -0.00002 2.08882 A41 2.10982 -0.00003 -0.00005 0.00006 0.00001 2.10984 A42 2.09299 0.00001 0.00005 -0.00006 -0.00001 2.09298 A43 2.08029 0.00002 0.00000 -0.00000 0.00000 2.08030 A44 1.98444 -0.00001 0.00019 0.00011 0.00030 1.98475 A45 1.88408 0.00001 0.00009 -0.00001 0.00008 1.88416 A46 1.91461 0.00001 -0.00005 0.00005 0.00001 1.91462 A47 1.90392 -0.00001 0.00010 0.00025 0.00036 1.90427 A48 1.90282 0.00000 0.00002 -0.00025 -0.00023 1.90259 A49 1.87055 -0.00001 -0.00040 -0.00016 -0.00056 1.86999 A50 1.98902 -0.00001 0.00035 -0.00051 -0.00016 1.98886 A51 1.92512 0.00002 -0.00024 0.00019 -0.00006 1.92506 A52 1.91834 -0.00002 0.00023 0.00003 0.00026 1.91861 A53 1.88066 -0.00001 -0.00040 0.00065 0.00025 1.88091 A54 1.87982 0.00002 0.00023 -0.00039 -0.00016 1.87966 A55 1.86623 0.00000 -0.00020 0.00006 -0.00014 1.86610 A56 1.95088 0.00001 -0.00031 0.00041 0.00011 1.95098 A57 1.93192 -0.00001 -0.00023 -0.00019 -0.00042 1.93150 A58 1.90460 -0.00000 0.00016 0.00003 0.00019 1.90478 A59 1.89432 -0.00001 0.00035 -0.00028 0.00007 1.89439 A60 1.93486 0.00002 -0.00017 0.00021 0.00004 1.93490 A61 1.84449 -0.00001 0.00022 -0.00022 0.00000 1.84449 A62 1.92769 -0.00000 0.00007 -0.00014 -0.00007 1.92762 A63 1.92499 0.00001 -0.00007 0.00009 0.00002 1.92501 A64 1.92066 0.00000 0.00006 0.00003 0.00010 1.92076 A65 1.89932 -0.00000 -0.00011 0.00012 0.00000 1.89932 A66 1.88906 0.00000 0.00012 -0.00015 -0.00003 1.88902 A67 1.90146 -0.00000 -0.00006 0.00005 -0.00002 1.90145 A68 1.90593 -0.00003 0.00084 -0.00084 0.00002 1.90595 A69 1.80602 0.00004 0.00093 -0.00078 0.00016 1.80618 A70 1.92105 -0.00001 -0.00050 0.00051 0.00000 1.92106 A71 1.90291 -0.00001 0.00033 -0.00018 0.00014 1.90305 A72 1.94639 -0.00003 0.00046 -0.00060 -0.00014 1.94625 A73 1.97977 -0.00000 -0.00088 0.00079 -0.00010 1.97967 A74 1.90511 0.00001 -0.00030 0.00024 -0.00006 1.90505 A75 1.78967 -0.00002 0.00116 -0.00119 -0.00001 1.78966 A76 1.98828 0.00001 -0.00083 0.00074 -0.00009 1.98819 A77 1.94946 -0.00000 0.00031 -0.00032 -0.00001 1.94945 A78 1.89007 0.00001 -0.00012 0.00027 0.00015 1.89021 A79 1.93870 0.00000 -0.00020 0.00019 -0.00002 1.93868 A80 1.90466 -0.00000 -0.00027 0.00026 -0.00001 1.90465 A81 1.87002 0.00003 0.00118 -0.00100 0.00020 1.87022 D1 0.93095 0.00008 0.02170 0.00773 0.02943 0.96038 D2 2.98849 0.00006 0.02104 0.00772 0.02876 3.01725 D3 -1.21100 0.00010 0.02109 0.00812 0.02921 -1.18179 D4 -2.31142 -0.00011 -0.00763 -0.00315 -0.01078 -2.32220 D5 0.83006 -0.00011 -0.00665 -0.00291 -0.00956 0.82050 D6 1.94733 0.00005 -0.00596 -0.00339 -0.00935 1.93798 D7 -1.19438 0.00006 -0.00498 -0.00315 -0.00813 -1.20251 D8 -0.21044 0.00003 -0.00628 -0.00296 -0.00924 -0.21968 D9 2.93103 0.00004 -0.00530 -0.00272 -0.00802 2.92301 D10 0.08131 0.00005 0.00097 0.00047 0.00144 0.08275 D11 -3.07232 0.00005 0.00137 0.00008 0.00145 -3.07087 D12 2.12343 -0.00000 0.00048 0.00024 0.00073 2.12416 D13 -1.03019 -0.00000 0.00088 -0.00014 0.00074 -1.02945 D14 -1.98169 -0.00006 0.00053 -0.00037 0.00015 -1.98154 D15 1.14787 -0.00006 0.00093 -0.00076 0.00016 1.14804 D16 -0.98859 0.00005 0.00211 -0.00183 0.00028 -0.98831 D17 1.12624 0.00005 0.00243 -0.00145 0.00098 1.12723 D18 -3.12422 0.00005 0.00198 -0.00162 0.00036 -3.12386 D19 -3.08405 0.00000 0.00115 -0.00149 -0.00035 -3.08440 D20 -0.96922 -0.00001 0.00147 -0.00111 0.00036 -0.96887 D21 1.06350 -0.00000 0.00102 -0.00128 -0.00027 1.06323 D22 1.05135 -0.00003 0.00101 -0.00109 -0.00008 1.05127 D23 -3.11700 -0.00004 0.00133 -0.00071 0.00062 -3.11638 D24 -1.08428 -0.00004 0.00088 -0.00088 -0.00001 -1.08428 D25 3.13944 0.00001 0.00091 0.00049 0.00140 3.14084 D26 -0.00043 0.00000 0.00104 0.00053 0.00157 0.00114 D27 -0.00204 0.00000 -0.00007 0.00025 0.00019 -0.00186 D28 3.14128 0.00000 0.00007 0.00029 0.00036 -3.14155 D29 -3.13699 -0.00001 -0.00105 -0.00051 -0.00156 -3.13855 D30 0.00349 -0.00001 -0.00157 -0.00056 -0.00214 0.00136 D31 0.00449 -0.00000 -0.00012 -0.00029 -0.00041 0.00408 D32 -3.13821 -0.00001 -0.00065 -0.00034 -0.00099 -3.13920 D33 -0.00085 0.00000 0.00019 -0.00005 0.00014 -0.00072 D34 -3.14037 0.00000 0.00013 0.00002 0.00015 -3.14022 D35 3.13904 0.00000 0.00006 -0.00009 -0.00003 3.13901 D36 -0.00047 0.00000 -0.00000 -0.00002 -0.00002 -0.00049 D37 0.00137 -0.00000 -0.00012 -0.00012 -0.00024 0.00113 D38 -3.14088 0.00000 -0.00006 0.00006 -0.00000 -3.14088 D39 3.14087 -0.00000 -0.00006 -0.00019 -0.00025 3.14062 D40 -0.00138 0.00000 -0.00000 -0.00001 -0.00001 -0.00139 D41 0.00105 0.00000 -0.00007 0.00009 0.00002 0.00107 D42 3.13831 0.00000 0.00018 0.00011 0.00030 3.13861 D43 -3.13988 -0.00000 -0.00013 -0.00009 -0.00022 -3.14010 D44 -0.00263 -0.00000 0.00013 -0.00007 0.00006 -0.00257 D45 -0.00405 0.00000 0.00020 0.00012 0.00031 -0.00374 D46 3.13866 0.00000 0.00072 0.00017 0.00089 3.13955 D47 -3.14132 0.00000 -0.00006 0.00009 0.00004 -3.14129 D48 0.00139 0.00000 0.00047 0.00015 0.00062 0.00200 D49 3.12726 -0.00001 0.00007 -0.00024 -0.00017 3.12709 D50 -0.01401 -0.00001 0.00005 -0.00032 -0.00026 -0.01427 D51 -0.00245 -0.00001 -0.00032 0.00015 -0.00018 -0.00262 D52 3.13948 -0.00001 -0.00034 0.00007 -0.00027 3.13920 D53 -3.12453 0.00001 -0.00005 0.00027 0.00022 -3.12431 D54 0.02998 0.00001 0.00005 0.00034 0.00039 0.03036 D55 0.00540 0.00001 0.00034 -0.00010 0.00023 0.00563 D56 -3.12328 0.00001 0.00044 -0.00004 0.00040 -3.12288 D57 -0.00167 0.00000 0.00007 -0.00007 0.00000 -0.00167 D58 3.14062 0.00000 0.00004 -0.00011 -0.00007 3.14055 D59 3.13959 0.00001 0.00009 0.00001 0.00010 3.13969 D60 -0.00131 0.00001 0.00006 -0.00003 0.00003 -0.00128 D61 0.00288 0.00000 0.00017 -0.00005 0.00012 0.00300 D62 3.14122 0.00000 0.00011 -0.00003 0.00008 3.14129 D63 -3.13941 0.00001 0.00020 -0.00001 0.00019 -3.13922 D64 -0.00107 0.00000 0.00014 0.00001 0.00015 -0.00093 D65 0.00004 -0.00001 -0.00016 0.00009 -0.00007 -0.00002 D66 3.13594 -0.00000 -0.00017 0.00006 -0.00011 3.13583 D67 -3.13829 -0.00000 -0.00010 0.00007 -0.00002 -3.13831 D68 -0.00240 -0.00000 -0.00011 0.00004 -0.00006 -0.00246 D69 -0.00424 0.00000 -0.00010 -0.00002 -0.00011 -0.00435 D70 3.12453 -0.00000 -0.00020 -0.00008 -0.00028 3.12425 D71 -3.14016 0.00000 -0.00009 0.00001 -0.00007 -3.14023 D72 -0.01138 -0.00001 -0.00019 -0.00005 -0.00024 -0.01162 D73 3.02463 0.00000 0.00168 -0.00389 -0.00222 3.02241 D74 -1.14067 -0.00001 0.00122 -0.00326 -0.00205 -1.14272 D75 0.91285 -0.00000 0.00097 -0.00306 -0.00209 0.91076 D76 0.92092 -0.00000 0.00136 -0.00413 -0.00277 0.91815 D77 3.03881 -0.00001 0.00090 -0.00350 -0.00260 3.03621 D78 -1.19085 -0.00001 0.00065 -0.00329 -0.00264 -1.19350 D79 -1.11643 0.00001 0.00177 -0.00394 -0.00217 -1.11860 D80 1.00145 0.00001 0.00131 -0.00330 -0.00200 0.99946 D81 3.05498 0.00001 0.00106 -0.00310 -0.00204 3.05293 D82 -3.12272 0.00002 0.00138 -0.00296 -0.00158 -3.12429 D83 -1.00878 0.00001 0.00146 -0.00317 -0.00171 -1.01049 D84 1.01403 -0.00001 0.00169 -0.00352 -0.00183 1.01220 D85 1.01809 0.00001 0.00175 -0.00334 -0.00158 1.01650 D86 3.13203 0.00000 0.00183 -0.00355 -0.00171 3.13031 D87 -1.12835 -0.00001 0.00206 -0.00390 -0.00184 -1.13019 D88 -0.98961 0.00000 0.00207 -0.00354 -0.00147 -0.99108 D89 1.12433 -0.00001 0.00215 -0.00375 -0.00160 1.12273 D90 -3.13605 -0.00002 0.00238 -0.00411 -0.00172 -3.13778 D91 -3.09253 -0.00001 -0.00152 0.00081 -0.00071 -3.09324 D92 -0.99234 -0.00001 -0.00166 0.00092 -0.00074 -0.99308 D93 1.10600 -0.00001 -0.00175 0.00107 -0.00068 1.10531 D94 1.05505 -0.00000 -0.00127 0.00097 -0.00030 1.05476 D95 -3.12794 0.00000 -0.00141 0.00109 -0.00033 -3.12827 D96 -1.02960 0.00000 -0.00150 0.00123 -0.00027 -1.02988 D97 -0.96338 0.00001 -0.00165 0.00129 -0.00036 -0.96374 D98 1.13681 0.00001 -0.00179 0.00140 -0.00039 1.13642 D99 -3.04803 0.00001 -0.00188 0.00154 -0.00034 -3.04838 D100 2.13744 -0.00002 0.00284 -0.00257 0.00027 2.13771 D101 -1.99866 -0.00002 0.00255 -0.00237 0.00018 -1.99848 D102 0.07758 -0.00001 0.00265 -0.00238 0.00027 0.07785 D103 -2.51920 0.00003 0.00199 -0.00148 0.00051 -2.51869 D104 1.60801 0.00000 0.00238 -0.00216 0.00022 1.60823 D105 -0.44116 0.00001 0.00192 -0.00180 0.00011 -0.44104 D106 0.28378 0.00001 -0.00595 0.00543 -0.00052 0.28326 D107 -1.79813 0.00002 -0.00677 0.00632 -0.00045 -1.79857 D108 2.39584 0.00002 -0.00631 0.00583 -0.00047 2.39537 D109 -0.53838 0.00001 0.00704 -0.00641 0.00063 -0.53775 D110 -2.57641 0.00000 0.00687 -0.00636 0.00051 -2.57590 D111 1.53882 -0.00000 0.00763 -0.00703 0.00060 1.53943 D112 1.52601 0.00001 0.00721 -0.00655 0.00066 1.52668 D113 -0.51202 0.00001 0.00704 -0.00650 0.00054 -0.51148 D114 -2.67997 0.00000 0.00780 -0.00717 0.00063 -2.67934 D115 -2.59765 -0.00000 0.00651 -0.00610 0.00041 -2.59724 D116 1.64750 -0.00001 0.00634 -0.00606 0.00029 1.64779 D117 -0.52045 -0.00001 0.00710 -0.00672 0.00038 -0.52007 D118 0.60490 -0.00001 -0.00553 0.00507 -0.00046 0.60445 D119 2.71207 -0.00001 -0.00594 0.00543 -0.00050 2.71156 D120 -1.47983 -0.00000 -0.00646 0.00603 -0.00043 -1.48026 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.039846 0.001800 NO RMS Displacement 0.007123 0.001200 NO Predicted change in Energy=-4.392212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091859 -0.157553 0.061541 2 8 0 -0.238677 -0.312967 1.486007 3 1 0 0.291466 0.371705 1.910504 4 6 0 1.410065 -0.192230 -0.275501 5 6 0 2.032470 0.729470 -1.117080 6 6 0 3.398570 0.645902 -1.383475 7 6 0 4.164066 -0.360612 -0.811517 8 6 0 3.553624 -1.287499 0.030422 9 6 0 2.193456 -1.203994 0.292076 10 1 0 1.724142 -1.928389 0.945792 11 1 0 4.139635 -2.080009 0.481215 12 1 0 5.225791 -0.425165 -1.018007 13 1 0 3.860488 1.374380 -2.039748 14 1 0 1.462613 1.526329 -1.575503 15 6 0 -0.792051 -1.358874 -0.584632 16 6 0 -1.496620 -2.290343 0.176220 17 6 0 -2.139059 -3.364378 -0.436294 18 6 0 -2.088489 -3.521743 -1.815414 19 6 0 -1.385395 -2.596476 -2.582028 20 6 0 -0.742253 -1.528071 -1.970689 21 1 0 -0.185969 -0.826399 -2.581290 22 1 0 -1.332943 -2.709629 -3.658584 23 1 0 -2.588316 -4.357608 -2.290434 24 1 0 -2.681304 -4.079100 0.172115 25 1 0 -1.541356 -2.172753 1.249559 26 6 0 -0.767464 1.164752 -0.370571 27 6 0 -2.239960 1.259143 0.022397 28 6 0 -2.868917 2.623072 -0.253052 29 6 0 -4.331268 2.670019 0.179676 30 1 0 -4.772072 3.635857 -0.071183 31 1 0 -4.899197 1.883439 -0.319762 32 1 0 -4.406621 2.530422 1.259116 33 8 0 -2.151797 3.663633 0.441026 34 6 0 -1.692288 4.627780 -0.504547 35 6 0 -2.520293 4.328091 -1.748791 36 8 0 -2.739686 2.926328 -1.643598 37 1 0 -1.997627 4.523338 -2.684804 38 1 0 -3.469314 4.877022 -1.745977 39 1 0 -0.621492 4.490138 -0.691740 40 1 0 -1.859762 5.628565 -0.102547 41 1 0 -2.824320 0.508046 -0.514204 42 1 0 -2.354935 1.049755 1.087427 43 1 0 -0.219335 1.990829 0.092939 44 1 0 -0.679530 1.286648 -1.450817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440421 0.000000 3 H 1.961050 0.964378 0.000000 4 C 1.539667 2.415748 2.519504 0.000000 5 C 2.586258 3.608441 3.510748 1.394695 0.000000 6 C 3.862215 4.731059 4.536472 2.425742 1.394338 7 C 4.349294 4.966390 4.789855 2.810727 2.413575 8 C 3.816712 4.177317 4.114527 2.426529 2.774676 9 C 2.524054 2.852134 2.952914 1.399825 2.397898 10 H 2.686190 2.598861 2.876397 2.145797 3.378567 11 H 4.666637 4.827179 4.781440 3.403950 3.858479 12 H 5.432719 6.011911 5.792990 3.894269 3.397100 13 H 4.731097 5.664030 5.417357 3.401677 2.146829 14 H 2.816337 3.956039 3.854476 2.155508 1.081607 15 C 1.533291 2.384888 3.224069 2.511163 3.552830 16 C 2.556423 2.684768 3.645750 3.613164 4.821450 17 C 3.837003 4.076494 5.037185 4.762841 5.884277 18 C 4.339039 4.961595 5.891144 5.069208 5.961777 19 C 3.822307 4.803986 5.639575 4.349145 4.988967 20 C 2.535998 3.698488 4.443128 3.048050 3.677530 21 H 2.727776 4.099913 4.673286 2.875092 3.079953 22 H 4.678964 5.779984 6.568719 5.030571 5.441751 23 H 5.422595 6.011774 6.950354 6.115340 6.971857 24 H 4.700636 4.677232 5.627524 5.661044 6.855949 25 H 2.751992 2.282911 3.204739 3.867708 5.176496 26 C 1.546497 2.431080 2.636961 2.567503 2.930252 27 C 2.573499 2.935783 3.280337 3.939278 4.453383 28 C 3.942448 4.308459 4.442708 5.122121 5.325023 29 C 5.097225 5.230106 5.444969 6.431373 6.778235 30 H 6.025942 6.210453 6.342018 7.274257 7.472803 31 H 5.236558 5.459437 5.848283 6.642075 7.072155 32 H 5.222697 5.050554 5.211179 6.603160 7.095888 33 O 4.357616 4.534905 4.354961 5.297919 5.342761 34 C 5.077523 5.521438 5.280334 5.736685 5.426402 35 C 5.412540 6.099927 6.078603 6.168598 5.837533 36 O 4.407813 5.151942 5.324061 5.368197 5.279857 37 H 5.751965 6.624154 6.602489 6.297118 5.752641 38 H 6.326237 6.915109 6.914565 7.188043 6.918622 39 H 4.738035 5.287622 4.956476 5.121040 4.622451 40 H 6.052402 6.360285 6.026171 6.678573 6.338760 41 H 2.870687 3.370527 3.950433 4.298533 4.899071 42 H 2.762526 2.548416 2.853182 4.192294 4.920545 43 H 2.152390 2.692302 2.487172 2.748899 2.850579 44 H 2.172165 3.373138 3.616412 2.816888 2.788687 6 7 8 9 10 6 C 0.000000 7 C 1.387873 0.000000 8 C 2.400248 1.393061 0.000000 9 C 2.771621 2.410915 1.387621 0.000000 10 H 3.854370 3.391060 2.143746 1.082751 0.000000 11 H 3.384795 2.151297 1.083834 2.142613 2.464433 12 H 2.149300 1.083543 2.153826 3.393809 4.286926 13 H 1.083855 2.147302 3.386055 3.855438 4.938188 14 H 2.135404 3.382612 3.856027 3.387719 4.284904 15 C 4.713659 5.060741 4.389564 3.115423 2.999629 16 C 5.917523 6.061588 5.150914 3.848408 3.331150 17 C 6.902524 6.992337 6.077655 4.895760 4.347015 18 C 6.903886 7.077782 6.342901 5.305518 4.969827 19 C 5.902192 6.239416 5.738660 4.796630 4.749849 20 C 4.713533 5.174805 4.745195 3.720688 3.840471 21 H 4.056026 4.719306 4.584561 3.749729 4.159712 22 H 6.230804 6.621237 6.285679 5.505465 5.581790 23 H 7.854966 7.984850 7.248128 6.283310 5.913675 24 H 7.855595 7.851992 6.832821 5.660735 4.963072 25 H 6.267420 6.331171 5.313077 3.975436 3.288687 26 C 4.318682 5.180844 4.984588 3.849299 4.184307 27 C 5.843420 6.658120 6.328591 5.078873 5.169828 28 C 6.668467 7.660098 7.524756 6.369554 6.576414 29 C 8.141921 9.074022 8.823589 7.588981 7.642007 30 H 8.798939 9.817047 9.673002 8.489682 8.613702 31 H 8.456709 9.349884 9.034803 7.759660 7.745985 32 H 8.453147 9.279130 8.913568 7.644740 7.587188 33 O 6.575870 7.592992 7.565323 6.526653 6.822638 34 C 6.522629 7.699036 7.924412 7.052886 7.533845 35 C 6.980322 8.218459 8.461259 7.549074 8.026178 36 O 6.553334 7.691432 7.756573 6.718801 7.085124 37 H 6.771034 8.082613 8.482609 7.696058 8.285986 38 H 8.074751 9.304543 9.512022 8.555664 8.973919 39 H 5.605135 6.815107 7.164788 6.427671 7.027161 40 H 7.356477 8.524047 8.783755 7.954128 8.429172 41 H 6.284822 7.048439 6.648215 5.362765 5.362491 42 H 6.274653 6.934875 6.441357 5.138076 5.052551 43 H 4.132537 5.055840 4.998656 4.008505 4.456987 44 H 4.128679 5.155831 5.171063 4.182705 4.675237 11 12 13 14 15 11 H 0.000000 12 H 2.483124 0.000000 13 H 4.285554 2.479187 0.000000 14 H 4.939859 4.275586 2.447124 0.000000 15 C 5.096822 6.105247 5.588753 3.793381 0.000000 16 C 5.648419 7.077844 6.858522 5.137371 1.393897 17 C 6.474058 7.950998 7.811623 6.179714 2.420430 18 C 6.792837 7.982690 7.707961 6.176643 2.805989 19 C 6.338467 7.132218 6.601595 5.110946 2.423490 20 C 5.490838 6.143415 5.441894 3.787739 1.397233 21 H 5.446221 5.647298 4.637942 3.043807 2.153487 22 H 6.890825 7.430236 6.802314 5.486137 3.400923 23 H 7.624619 8.839878 8.631663 7.179267 3.889567 24 H 7.114571 8.791461 8.799308 7.186589 3.397289 25 H 5.733464 7.347802 7.251318 5.539677 2.141988 26 C 5.944210 6.234268 4.924229 2.560438 2.532808 27 C 7.215240 7.723779 6.440589 4.041500 3.052694 28 C 8.472185 8.683386 7.073642 4.659815 4.503245 29 C 9.716475 10.116915 8.585417 6.160985 5.416844 30 H 10.601641 10.832619 9.138414 6.751621 6.407148 31 H 9.902069 10.408294 8.941453 6.494386 5.239409 32 H 9.741647 10.329769 8.975746 6.594784 5.620600 33 O 8.518987 8.560131 6.895106 4.658156 5.303439 34 C 8.943013 8.582290 6.616251 4.551851 6.054492 35 C 9.507434 9.117527 7.037289 4.872724 6.056704 36 O 8.769453 8.664450 6.791743 4.429894 4.824692 37 H 9.554781 8.913117 6.682031 4.710188 6.361176 38 H 10.547833 10.210190 8.129010 5.964907 6.884974 39 H 8.198230 7.645741 5.622563 3.729436 5.852479 40 H 9.785481 9.364335 7.387293 5.480521 7.084965 41 H 7.495703 8.119666 6.911185 4.532224 2.760520 42 H 7.234802 8.004726 6.965349 4.678888 3.322632 43 H 5.976881 6.059755 4.644709 2.414210 3.465202 44 H 6.188011 6.163639 4.578897 2.159114 2.785988 16 17 18 19 20 16 C 0.000000 17 C 1.393360 0.000000 18 C 2.415214 1.388990 0.000000 19 C 2.777412 2.400387 1.392177 0.000000 20 C 2.399864 2.770823 2.410641 1.388833 0.000000 21 H 3.385971 3.854466 3.386891 2.138176 1.083803 22 H 3.861128 3.385510 2.151199 1.083757 2.143358 23 H 3.398494 2.150854 1.083578 2.152587 3.393592 24 H 2.145494 1.083983 2.147638 3.385684 3.854774 25 H 1.080688 2.149260 3.393108 3.858098 3.379967 26 C 3.573280 4.732717 5.078967 4.406724 3.132460 27 C 3.629748 4.647315 5.124194 4.730657 3.739530 28 C 5.119485 6.034554 6.388176 5.904968 4.970409 29 C 5.713180 6.449740 6.881014 6.636350 5.926977 30 H 6.775665 7.487948 7.840612 7.524354 6.820097 31 H 5.407771 5.930559 6.273201 6.126523 5.625313 32 H 5.734156 6.539489 7.173226 7.082886 6.350637 33 O 5.995766 7.082570 7.531610 6.993939 5.895504 34 C 6.954290 8.004927 8.263780 7.523296 6.398956 35 C 6.968303 7.812943 7.861984 7.066251 6.124157 36 O 5.663092 6.433609 6.483148 5.763343 4.892688 37 H 7.406937 8.203162 8.092430 7.146827 6.221372 38 H 7.678378 8.450180 8.511801 7.803517 6.965097 39 H 6.891598 8.003854 8.222223 7.374065 6.153790 40 H 7.932130 9.003467 9.312055 8.603729 7.480389 41 H 3.173398 3.933361 4.298115 3.998057 3.256090 42 H 3.566968 4.674708 5.421814 5.263070 4.312540 43 H 4.468426 5.713464 6.125684 5.436774 4.112744 44 H 4.013696 4.979109 5.023815 4.105671 2.863013 21 22 23 24 25 21 H 0.000000 22 H 2.454113 0.000000 23 H 4.280807 2.482667 0.000000 24 H 4.938421 4.285766 2.479992 0.000000 25 H 4.280788 4.941815 4.289669 2.468709 0.000000 26 C 3.031516 5.112887 6.123547 5.608500 3.789811 27 C 3.917595 5.488484 6.084278 5.358549 3.711050 28 C 4.951540 6.511111 7.277332 6.718265 5.198096 29 C 6.085341 7.256914 7.650286 6.947881 5.690404 30 H 6.873478 8.059916 8.578424 7.996941 6.776566 31 H 5.888315 6.705384 6.940778 6.380663 5.494594 32 H 6.620488 7.815970 7.959302 6.916941 5.507240 33 O 5.758407 7.622059 8.484794 7.765475 5.923662 34 C 6.027431 7.994663 9.204860 8.788958 7.024736 35 C 5.719343 7.388275 8.702837 8.625350 7.225607 36 O 4.635051 6.148423 7.314167 7.237144 5.983894 37 H 5.649115 7.328428 8.909301 9.090178 7.779784 38 H 6.633786 8.110451 9.292524 9.193050 7.898708 39 H 5.659120 7.819524 9.203631 8.855558 7.000636 40 H 7.114233 9.080111 10.248966 9.746237 7.924023 41 H 3.607559 4.739701 5.185102 4.640409 3.455943 42 H 4.656592 6.140200 6.379967 5.220102 3.327575 43 H 3.884506 6.116237 7.182980 6.550695 4.518952 44 H 2.446740 4.612094 6.017146 5.952501 4.472386 26 27 28 29 30 26 C 0.000000 27 C 1.526951 0.000000 28 C 2.560589 1.527011 0.000000 29 C 3.907595 2.527622 1.525755 0.000000 30 H 4.715176 3.474064 2.163518 1.090909 0.000000 31 H 4.194081 2.752883 2.161839 1.091188 1.774520 32 H 4.214783 2.800007 2.158650 1.091034 1.767834 33 O 2.969760 2.442251 1.441795 2.409495 2.670014 34 C 3.586895 3.453306 2.338067 3.356367 3.264473 35 C 3.870221 3.554452 2.294746 3.122149 2.892069 36 O 2.934861 2.409309 1.429084 2.433753 2.665804 37 H 4.260173 4.247662 3.206801 4.133512 3.913590 38 H 4.792983 4.210404 2.769403 3.053190 2.458171 39 H 3.344047 3.683579 2.954539 4.223107 4.282780 40 H 4.603323 4.387711 3.173962 3.865357 3.528940 41 H 2.163920 1.092504 2.131554 2.725158 3.711227 42 H 2.158483 1.091491 2.129880 2.712039 3.724628 43 H 1.094391 2.150178 2.745856 4.168550 4.843600 44 H 1.090652 2.146173 2.830916 4.231715 4.916408 31 32 33 34 35 31 H 0.000000 32 H 1.775971 0.000000 33 O 3.360967 2.652861 0.000000 34 C 4.224905 3.857074 1.426477 0.000000 35 C 3.698328 3.979616 2.317885 1.524319 0.000000 36 O 2.739279 3.370632 2.287988 2.299873 1.422722 37 H 4.580568 5.032839 3.245563 2.204010 1.089689 38 H 3.611121 3.926278 2.826862 2.181992 1.096346 39 H 5.023148 4.687593 2.075597 1.095715 2.179234 40 H 4.828180 4.235459 2.059543 1.091432 2.199467 41 H 2.496924 3.120632 3.364889 4.272446 4.026087 42 H 3.024646 2.535994 2.700270 3.971869 4.338083 43 H 4.699251 4.380010 2.579504 3.078975 3.761538 44 H 4.409199 4.773040 3.375899 3.617218 3.567572 36 37 38 39 40 36 O 0.000000 37 H 2.045777 0.000000 38 H 2.085197 1.781110 0.000000 39 H 2.799693 2.422221 3.061239 0.000000 40 H 3.232830 2.812221 2.419987 1.782268 0.000000 41 H 2.670352 4.638695 4.584892 4.554231 5.226810 42 H 3.335875 5.140348 4.890603 4.243406 4.756757 43 H 3.200451 4.158339 4.719543 2.650282 3.995289 44 H 2.640068 3.706246 4.556402 3.292706 4.697129 41 42 43 44 41 H 0.000000 42 H 1.754705 0.000000 43 H 3.058302 2.536812 0.000000 44 H 2.466493 3.050539 1.758077 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.776492 -0.049522 -0.635679 2 8 0 0.769789 0.075369 -2.070660 3 1 0 0.597575 -0.799116 -2.438959 4 6 0 1.800091 -1.133172 -0.250292 5 6 0 1.534329 -2.155043 0.660929 6 6 0 2.503685 -3.108929 0.968545 7 6 0 3.754190 -3.056287 0.368828 8 6 0 4.031736 -2.040003 -0.542629 9 6 0 3.066430 -1.090237 -0.845314 10 1 0 3.288550 -0.301540 -1.553106 11 1 0 5.005312 -1.986029 -1.015844 12 1 0 4.507261 -3.797936 0.607377 13 1 0 2.273666 -3.894604 1.678860 14 1 0 0.568291 -2.223534 1.142544 15 6 0 1.228619 1.306171 -0.080109 16 6 0 1.448992 2.401097 -0.914089 17 6 0 1.843015 3.627621 -0.383208 18 6 0 2.020255 3.777988 0.986196 19 6 0 1.803673 2.688606 1.825538 20 6 0 1.414365 1.465329 1.295546 21 1 0 1.265910 0.623665 1.962022 22 1 0 1.943317 2.789870 2.895479 23 1 0 2.326970 4.732314 1.397695 24 1 0 2.010577 4.467471 -1.047733 25 1 0 1.311168 2.291319 -1.980316 26 6 0 -0.654455 -0.386017 -0.155248 27 6 0 -1.704520 0.632816 -0.592193 28 6 0 -3.138857 0.224294 -0.264249 29 6 0 -4.147334 1.264289 -0.743115 30 1 0 -5.158969 0.974996 -0.455043 31 1 0 -3.922128 2.238796 -0.306870 32 1 0 -4.112325 1.346347 -1.830495 33 8 0 -3.459967 -1.041266 -0.875820 34 6 0 -3.863185 -1.962423 0.135972 35 6 0 -4.161432 -1.067330 1.333221 36 8 0 -3.255427 0.013235 1.144349 37 1 0 -3.945677 -1.530528 2.295676 38 1 0 -5.200108 -0.716472 1.328170 39 1 0 -3.049594 -2.663972 0.351584 40 1 0 -4.732822 -2.519974 -0.216292 41 1 0 -1.516115 1.598590 -0.117484 42 1 0 -1.642978 0.791420 -1.670344 43 1 0 -0.921725 -1.369445 -0.554157 44 1 0 -0.667853 -0.465820 0.932398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541722 0.2048390 0.1536978 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1815.9932689192 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.89D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000196 0.000397 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -963.212037169 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011846 -0.000009279 0.000006215 2 8 -0.000040275 -0.000039748 -0.000021592 3 1 -0.000002423 0.000011248 -0.000009301 4 6 0.000002901 0.000027468 -0.000016251 5 6 0.000005292 -0.000019012 0.000003074 6 6 0.000000637 -0.000005025 0.000005087 7 6 -0.000004726 0.000001057 -0.000000709 8 6 -0.000008404 0.000003551 -0.000001308 9 6 0.000012610 -0.000008423 -0.000003219 10 1 -0.000002222 -0.000000425 0.000000267 11 1 0.000000173 -0.000002283 0.000000749 12 1 0.000002656 0.000001295 -0.000000294 13 1 0.000001913 0.000001909 -0.000000887 14 1 -0.000000408 0.000003743 -0.000001677 15 6 0.000006081 0.000025786 0.000011612 16 6 -0.000009380 -0.000010696 -0.000006822 17 6 0.000008490 0.000011613 0.000011936 18 6 0.000009466 0.000010254 -0.000008779 19 6 -0.000005440 -0.000007918 0.000008866 20 6 0.000000580 0.000008599 0.000007482 21 1 0.000010646 -0.000004282 -0.000001417 22 1 0.000001178 0.000001174 -0.000002015 23 1 -0.000005629 0.000001217 -0.000000188 24 1 -0.000001240 -0.000001904 0.000000572 25 1 0.000005764 0.000001586 0.000015141 26 6 -0.000016983 0.000001305 -0.000001846 27 6 0.000027823 0.000010408 -0.000002339 28 6 -0.000071061 -0.000131699 -0.000179917 29 6 0.000012426 0.000018042 0.000023356 30 1 0.000000925 -0.000001640 -0.000001114 31 1 -0.000003638 -0.000002877 -0.000000040 32 1 0.000003329 -0.000002248 -0.000000626 33 8 0.000054104 0.000177005 0.000083871 34 6 -0.000035597 -0.000044244 0.000016785 35 6 0.000027136 0.000068087 -0.000003177 36 8 -0.000019870 -0.000041987 0.000057418 37 1 -0.000001628 -0.000013006 0.000000829 38 1 0.000000472 -0.000017175 -0.000000929 39 1 0.000013277 -0.000012021 -0.000012032 40 1 0.000009064 -0.000000383 0.000014910 41 1 -0.000002588 0.000002023 0.000000714 42 1 -0.000001594 -0.000006516 0.000007878 43 1 -0.000002192 -0.000002834 0.000001231 44 1 0.000006510 -0.000001739 -0.000001513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179917 RMS 0.000030469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157038 RMS 0.000014221 Search for a local minimum. Step number 18 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -4.78D-06 DEPred=-4.39D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 1.2000D+00 1.6880D-01 Trust test= 1.09D+00 RLast= 5.63D-02 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00232 0.00265 0.00303 0.00432 Eigenvalues --- 0.00451 0.00596 0.00673 0.01613 0.01808 Eigenvalues --- 0.01840 0.02759 0.02798 0.02809 0.02820 Eigenvalues --- 0.02821 0.02827 0.02844 0.02846 0.02857 Eigenvalues --- 0.02863 0.02864 0.02865 0.02867 0.02870 Eigenvalues --- 0.02873 0.02879 0.03535 0.03783 0.04743 Eigenvalues --- 0.04747 0.05049 0.05132 0.05327 0.05543 Eigenvalues --- 0.05558 0.05609 0.05683 0.06166 0.07783 Eigenvalues --- 0.08424 0.08762 0.09027 0.09420 0.09705 Eigenvalues --- 0.10381 0.11038 0.11264 0.12080 0.12290 Eigenvalues --- 0.12816 0.14580 0.15897 0.15954 0.15981 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16038 0.16048 Eigenvalues --- 0.16329 0.18129 0.18540 0.19940 0.21969 Eigenvalues --- 0.21998 0.22000 0.22003 0.22031 0.22361 Eigenvalues --- 0.23580 0.23661 0.24383 0.25074 0.26198 Eigenvalues --- 0.28081 0.28393 0.28701 0.29334 0.30031 Eigenvalues --- 0.31530 0.31620 0.31822 0.31897 0.31999 Eigenvalues --- 0.32036 0.32106 0.32177 0.32279 0.32374 Eigenvalues --- 0.32506 0.32569 0.33151 0.33192 0.33213 Eigenvalues --- 0.33231 0.33296 0.33319 0.33346 0.33366 Eigenvalues --- 0.33526 0.33773 0.34681 0.38545 0.40690 Eigenvalues --- 0.42100 0.42890 0.45338 0.50282 0.50298 Eigenvalues --- 0.50462 0.50724 0.53428 0.55862 0.55911 Eigenvalues --- 0.56470 0.56606 0.56691 0.56940 0.57031 Eigenvalues --- 0.59757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.66946040D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40942 -0.09343 -0.26261 -0.13092 0.04199 RFO-DIIS coefs: 0.03556 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104060 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72200 -0.00002 -0.00003 -0.00006 -0.00008 2.72192 R2 2.90955 0.00001 -0.00007 0.00017 0.00010 2.90965 R3 2.89750 -0.00005 0.00002 -0.00015 -0.00013 2.89737 R4 2.92246 -0.00000 0.00007 -0.00004 0.00002 2.92248 R5 1.82241 0.00000 0.00003 -0.00002 0.00001 1.82242 R6 2.63559 -0.00001 -0.00001 -0.00000 -0.00001 2.63558 R7 2.64529 0.00001 -0.00000 0.00001 0.00001 2.64529 R8 2.63492 -0.00000 -0.00000 -0.00001 -0.00001 2.63491 R9 2.04394 0.00000 0.00000 0.00001 0.00001 2.04395 R10 2.62270 -0.00001 0.00003 -0.00004 -0.00001 2.62269 R11 2.04819 0.00000 -0.00001 0.00002 0.00001 2.04820 R12 2.63250 -0.00000 -0.00001 -0.00001 -0.00002 2.63249 R13 2.04760 0.00000 -0.00001 0.00001 0.00001 2.04761 R14 2.62222 -0.00001 0.00001 -0.00002 -0.00001 2.62222 R15 2.04815 0.00000 0.00000 0.00000 0.00001 2.04816 R16 2.04610 0.00000 0.00000 -0.00001 -0.00001 2.04610 R17 2.63408 0.00000 0.00005 -0.00003 0.00002 2.63411 R18 2.64039 -0.00001 -0.00000 -0.00002 -0.00003 2.64036 R19 2.63307 -0.00002 0.00000 -0.00004 -0.00004 2.63302 R20 2.04220 0.00002 -0.00005 0.00008 0.00003 2.04223 R21 2.62481 0.00001 0.00001 0.00000 0.00001 2.62483 R22 2.04843 0.00000 -0.00001 0.00001 0.00001 2.04844 R23 2.63083 -0.00001 -0.00001 -0.00002 -0.00003 2.63080 R24 2.04767 0.00000 0.00000 0.00000 0.00001 2.04767 R25 2.62451 -0.00000 0.00002 -0.00002 0.00001 2.62452 R26 2.04800 0.00000 -0.00000 0.00001 0.00001 2.04801 R27 2.04809 0.00000 -0.00000 0.00001 0.00001 2.04810 R28 2.88552 -0.00001 -0.00009 0.00006 -0.00003 2.88549 R29 2.06810 -0.00000 0.00002 -0.00001 0.00000 2.06810 R30 2.06103 0.00000 0.00004 -0.00005 -0.00001 2.06102 R31 2.88563 0.00000 -0.00002 0.00001 -0.00002 2.88562 R32 2.06453 -0.00000 0.00000 0.00001 0.00001 2.06454 R33 2.06262 0.00001 0.00003 0.00000 0.00003 2.06265 R34 2.88326 -0.00001 -0.00005 -0.00001 -0.00007 2.88319 R35 2.72460 0.00016 0.00027 0.00030 0.00058 2.72517 R36 2.70058 -0.00006 -0.00008 -0.00012 -0.00020 2.70038 R37 2.06152 -0.00000 -0.00002 0.00001 -0.00001 2.06151 R38 2.06205 0.00000 0.00000 0.00001 0.00001 2.06206 R39 2.06175 -0.00000 -0.00001 0.00002 0.00000 2.06176 R40 2.69565 -0.00005 -0.00000 -0.00014 -0.00014 2.69551 R41 2.88054 0.00000 -0.00018 0.00005 -0.00014 2.88041 R42 2.07060 0.00002 0.00002 0.00006 0.00008 2.07068 R43 2.06251 0.00000 -0.00003 0.00002 -0.00001 2.06249 R44 2.68855 0.00004 0.00015 0.00002 0.00017 2.68872 R45 2.05921 -0.00000 -0.00001 -0.00001 -0.00002 2.05920 R46 2.07179 -0.00001 -0.00001 -0.00000 -0.00001 2.07178 A1 1.88965 0.00002 -0.00012 0.00033 0.00021 1.88986 A2 1.86051 -0.00003 0.00017 -0.00040 -0.00024 1.86028 A3 1.90080 -0.00000 0.00018 -0.00022 -0.00004 1.90076 A4 1.91300 0.00000 0.00001 0.00007 0.00008 1.91309 A5 1.96519 -0.00001 -0.00019 0.00020 0.00001 1.96520 A6 1.93121 0.00001 -0.00003 -0.00001 -0.00004 1.93117 A7 1.87829 -0.00002 0.00004 -0.00009 -0.00006 1.87823 A8 2.15620 0.00001 0.00004 0.00003 0.00008 2.15627 A9 2.06399 -0.00001 -0.00007 0.00003 -0.00003 2.06395 A10 2.06300 -0.00001 0.00002 -0.00007 -0.00004 2.06296 A11 2.10936 0.00000 -0.00003 0.00005 0.00003 2.10939 A12 2.10309 -0.00000 0.00002 -0.00000 0.00001 2.10310 A13 2.07073 -0.00000 0.00001 -0.00005 -0.00004 2.07069 A14 2.10032 0.00000 0.00001 -0.00001 0.00001 2.10032 A15 2.08628 -0.00000 -0.00002 0.00002 0.00000 2.08628 A16 2.09659 -0.00000 0.00000 -0.00001 -0.00001 2.09659 A17 2.08278 -0.00000 0.00000 -0.00002 -0.00002 2.08277 A18 2.10032 -0.00000 -0.00000 -0.00001 -0.00001 2.10032 A19 2.10008 0.00000 -0.00000 0.00003 0.00002 2.10010 A20 2.09839 0.00000 -0.00002 0.00002 0.00000 2.09839 A21 2.09551 -0.00000 0.00002 -0.00001 0.00000 2.09551 A22 2.08928 -0.00000 0.00000 -0.00001 -0.00001 2.08927 A23 2.11251 0.00000 0.00000 0.00002 0.00002 2.11253 A24 2.07806 -0.00000 -0.00001 -0.00002 -0.00003 2.07803 A25 2.09261 0.00000 0.00001 -0.00000 0.00001 2.09262 A26 2.12276 -0.00003 0.00005 -0.00015 -0.00010 2.12266 A27 2.09054 0.00001 -0.00002 0.00010 0.00007 2.09061 A28 2.06983 0.00001 -0.00003 0.00006 0.00003 2.06985 A29 2.10390 -0.00001 0.00001 -0.00002 -0.00001 2.10389 A30 2.08328 -0.00000 -0.00000 -0.00001 -0.00001 2.08327 A31 2.09600 0.00001 -0.00001 0.00003 0.00002 2.09603 A32 2.10251 -0.00000 0.00000 -0.00001 -0.00001 2.10250 A33 2.08536 0.00000 0.00002 -0.00001 0.00002 2.08537 A34 2.09531 0.00000 -0.00002 0.00002 -0.00001 2.09531 A35 2.08270 0.00000 -0.00000 0.00002 0.00002 2.08271 A36 2.10118 -0.00000 -0.00000 -0.00002 -0.00002 2.10116 A37 2.09930 -0.00000 0.00001 -0.00001 0.00000 2.09930 A38 2.09759 -0.00000 0.00000 -0.00000 0.00000 2.09759 A39 2.09677 0.00000 -0.00001 0.00002 0.00000 2.09677 A40 2.08882 -0.00000 0.00001 -0.00001 -0.00001 2.08881 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0.00007 -0.00064 D34 -3.14022 0.00000 0.00004 0.00003 0.00007 -3.14014 D35 3.13901 0.00000 -0.00001 0.00002 0.00000 3.13902 D36 -0.00049 0.00000 0.00003 -0.00002 0.00000 -0.00048 D37 0.00113 0.00000 -0.00003 0.00001 -0.00002 0.00111 D38 -3.14088 -0.00000 0.00004 -0.00003 0.00001 -3.14087 D39 3.14062 0.00000 -0.00006 0.00004 -0.00002 3.14060 D40 -0.00139 0.00000 0.00001 0.00000 0.00001 -0.00138 D41 0.00107 -0.00000 0.00001 -0.00003 -0.00002 0.00105 D42 3.13861 -0.00000 0.00000 -0.00002 -0.00002 3.13859 D43 -3.14010 -0.00000 -0.00006 0.00001 -0.00005 -3.14015 D44 -0.00257 -0.00000 -0.00007 0.00002 -0.00005 -0.00262 D45 -0.00374 0.00000 0.00003 -0.00002 0.00001 -0.00373 D46 3.13955 -0.00000 -0.00000 0.00003 0.00003 3.13958 D47 -3.14129 -0.00000 0.00004 -0.00003 0.00001 -3.14128 D48 0.00200 -0.00000 0.00001 0.00002 0.00003 0.00203 D49 3.12709 -0.00000 -0.00027 0.00008 -0.00020 3.12689 D50 -0.01427 -0.00000 -0.00035 0.00009 -0.00026 -0.01453 D51 -0.00262 -0.00000 -0.00004 -0.00010 -0.00015 -0.00277 D52 3.13920 -0.00000 -0.00012 -0.00009 -0.00021 3.13899 D53 -3.12431 0.00000 0.00029 -0.00007 0.00022 -3.12408 D54 0.03036 0.00001 0.00039 -0.00002 0.00037 0.03073 D55 0.00563 0.00000 0.00007 0.00011 0.00017 0.00580 D56 -3.12288 0.00001 0.00016 0.00016 0.00032 -3.12256 D57 -0.00167 0.00000 -0.00002 0.00002 -0.00000 -0.00167 D58 3.14055 0.00000 0.00000 0.00002 0.00002 3.14057 D59 3.13969 0.00000 0.00006 0.00000 0.00006 3.13975 D60 -0.00128 0.00000 0.00008 0.00000 0.00008 -0.00119 D61 0.00300 0.00000 0.00006 0.00007 0.00013 0.00314 D62 3.14129 0.00000 0.00006 0.00006 0.00012 3.14142 D63 -3.13922 0.00000 0.00004 0.00007 0.00011 -3.13911 D64 -0.00093 0.00000 0.00004 0.00006 0.00010 -0.00083 D65 -0.00002 -0.00000 -0.00004 -0.00007 -0.00011 -0.00013 D66 3.13583 -0.00000 -0.00005 -0.00006 -0.00012 3.13571 D67 -3.13831 -0.00000 -0.00004 -0.00006 -0.00010 -3.13841 D68 -0.00246 -0.00000 -0.00005 -0.00006 -0.00011 -0.00257 D69 -0.00435 -0.00000 -0.00002 -0.00002 -0.00005 -0.00440 D70 3.12425 -0.00000 -0.00012 -0.00007 -0.00019 3.12406 D71 -3.14023 -0.00000 -0.00001 -0.00003 -0.00004 -3.14027 D72 -0.01162 -0.00000 -0.00011 -0.00008 -0.00018 -0.01181 D73 3.02241 -0.00000 -0.00004 0.00010 0.00006 3.02247 D74 -1.14272 -0.00000 0.00001 0.00016 0.00017 -1.14254 D75 0.91076 -0.00000 0.00002 0.00007 0.00009 0.91085 D76 0.91815 0.00000 -0.00012 0.00026 0.00015 0.91830 D77 3.03621 0.00000 -0.00007 0.00033 0.00026 3.03647 D78 -1.19350 0.00000 -0.00006 0.00023 0.00017 -1.19332 D79 -1.11860 0.00000 -0.00014 0.00021 0.00007 -1.11853 D80 0.99946 -0.00000 -0.00009 0.00028 0.00018 0.99964 D81 3.05293 -0.00000 -0.00008 0.00018 0.00010 3.05303 D82 -3.12429 0.00002 -0.00093 0.00039 -0.00055 -3.12484 D83 -1.01049 -0.00000 -0.00113 0.00014 -0.00099 -1.01148 D84 1.01220 -0.00000 -0.00111 0.00025 -0.00085 1.01134 D85 1.01650 0.00001 -0.00098 0.00033 -0.00065 1.01586 D86 3.13031 -0.00000 -0.00117 0.00008 -0.00109 3.12922 D87 -1.13019 -0.00001 -0.00115 0.00019 -0.00095 -1.13114 D88 -0.99108 0.00001 -0.00095 0.00041 -0.00054 -0.99162 D89 1.12273 -0.00000 -0.00115 0.00016 -0.00098 1.12174 D90 -3.13778 -0.00000 -0.00112 0.00028 -0.00084 -3.13862 D91 -3.09324 -0.00000 0.00013 -0.00030 -0.00017 -3.09341 D92 -0.99308 -0.00000 0.00013 -0.00030 -0.00017 -0.99325 D93 1.10531 -0.00000 0.00018 -0.00033 -0.00015 1.10516 D94 1.05476 -0.00000 0.00015 -0.00008 0.00007 1.05483 D95 -3.12827 0.00000 0.00015 -0.00008 0.00008 -3.12819 D96 -1.02988 -0.00000 0.00020 -0.00011 0.00009 -1.02978 D97 -0.96374 0.00000 0.00030 -0.00015 0.00015 -0.96359 D98 1.13642 0.00000 0.00030 -0.00015 0.00015 1.13657 D99 -3.04838 0.00000 0.00035 -0.00018 0.00017 -3.04821 D100 2.13771 -0.00002 -0.00162 -0.00047 -0.00208 2.13563 D101 -1.99848 -0.00001 -0.00159 -0.00064 -0.00224 -2.00072 D102 0.07785 -0.00001 -0.00167 -0.00058 -0.00226 0.07559 D103 -2.51869 0.00001 0.00098 0.00036 0.00134 -2.51735 D104 1.60823 -0.00000 0.00077 0.00028 0.00105 1.60927 D105 -0.44104 0.00001 0.00105 0.00035 0.00140 -0.43964 D106 0.28326 0.00001 0.00162 0.00058 0.00221 0.28547 D107 -1.79857 0.00001 0.00184 0.00055 0.00239 -1.79618 D108 2.39537 0.00002 0.00176 0.00059 0.00235 2.39772 D109 -0.53775 -0.00000 -0.00092 -0.00039 -0.00131 -0.53906 D110 -2.57590 0.00000 -0.00095 -0.00019 -0.00114 -2.57704 D111 1.53943 -0.00001 -0.00111 -0.00036 -0.00147 1.53795 D112 1.52668 -0.00000 -0.00085 -0.00038 -0.00123 1.52545 D113 -0.51148 0.00000 -0.00088 -0.00017 -0.00106 -0.51254 D114 -2.67934 -0.00001 -0.00104 -0.00035 -0.00139 -2.68073 D115 -2.59724 -0.00000 -0.00089 -0.00028 -0.00117 -2.59841 D116 1.64779 0.00000 -0.00092 -0.00008 -0.00100 1.64679 D117 -0.52007 -0.00001 -0.00108 -0.00025 -0.00134 -0.52140 D118 0.60445 -0.00000 -0.00005 0.00001 -0.00004 0.60441 D119 2.71156 0.00000 -0.00005 0.00000 -0.00004 2.71152 D120 -1.48026 -0.00001 0.00007 -0.00011 -0.00004 -1.48030 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006573 0.001800 NO RMS Displacement 0.001041 0.001200 YES Predicted change in Energy=-1.616696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091982 -0.157398 0.061268 2 8 0 -0.239127 -0.312945 1.485641 3 1 0 0.289447 0.372876 1.910255 4 6 0 1.410012 -0.191783 -0.275727 5 6 0 2.032216 0.729541 -1.117854 6 6 0 3.398305 0.646070 -1.384309 7 6 0 4.164013 -0.360036 -0.811927 8 6 0 3.553779 -1.286590 0.030515 9 6 0 2.193629 -1.203148 0.292258 10 1 0 1.724480 -1.927270 0.946390 11 1 0 4.139941 -2.078804 0.481640 12 1 0 5.225739 -0.424497 -1.018465 13 1 0 3.860058 1.374310 -2.040969 14 1 0 1.462226 1.526102 -1.576645 15 6 0 -0.791988 -1.358780 -0.584825 16 6 0 -1.497216 -2.289724 0.176083 17 6 0 -2.139719 -3.363764 -0.436301 18 6 0 -2.088569 -3.521661 -1.815347 19 6 0 -1.384700 -2.597024 -2.581979 20 6 0 -0.741453 -1.528607 -1.970764 21 1 0 -0.184406 -0.827522 -2.581350 22 1 0 -1.331708 -2.710669 -3.658461 23 1 0 -2.588557 -4.357486 -2.290277 24 1 0 -2.682500 -4.078075 0.172119 25 1 0 -1.542339 -2.171719 1.249377 26 6 0 -0.767852 1.164774 -0.370878 27 6 0 -2.240205 1.259114 0.022574 28 6 0 -2.869542 2.622845 -0.252941 29 6 0 -4.331930 2.669495 0.179572 30 1 0 -4.772746 3.635330 -0.071266 31 1 0 -4.899717 1.882906 -0.320028 32 1 0 -4.407412 2.529758 1.258985 33 8 0 -2.152981 3.663732 0.441858 34 6 0 -1.691115 4.626565 -0.503794 35 6 0 -2.519280 4.328132 -1.748145 36 8 0 -2.739992 2.926463 -1.643270 37 1 0 -1.996384 4.522978 -2.684102 38 1 0 -3.467849 4.877829 -1.745247 39 1 0 -0.620540 4.486660 -0.690809 40 1 0 -1.856588 5.627742 -0.101962 41 1 0 -2.824666 0.507745 -0.513546 42 1 0 -2.354779 1.050009 1.087719 43 1 0 -0.219585 1.990929 0.092338 44 1 0 -0.680200 1.286467 -1.451163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440376 0.000000 3 H 1.960977 0.964385 0.000000 4 C 1.539719 2.415938 2.520521 0.000000 5 C 2.586350 3.608873 3.511965 1.394688 0.000000 6 C 3.862299 4.731515 4.538038 2.425749 1.394333 7 C 4.349371 4.966757 4.791628 2.810754 2.413572 8 C 3.816752 4.177501 4.116202 2.426546 2.774652 9 C 2.524078 2.852179 2.954264 1.399829 2.397865 10 H 2.686154 2.598574 2.877330 2.145781 3.378528 11 H 4.666657 4.827268 4.783094 3.403963 3.858457 12 H 5.432800 6.012299 5.794841 3.894301 3.397097 13 H 4.731189 5.664550 5.418884 3.401684 2.146829 14 H 2.816469 3.956551 3.855362 2.155515 1.081613 15 C 1.533220 2.384587 3.223904 2.511221 3.552652 16 C 2.556302 2.684285 3.645402 3.613511 4.821527 17 C 3.836873 4.075980 5.036830 4.763176 5.884276 18 C 4.338930 4.961130 5.890882 5.069377 5.961550 19 C 3.822257 4.803633 5.639436 4.349069 4.988487 20 C 2.535977 3.698229 4.443051 3.047794 3.676945 21 H 2.727827 4.099780 4.673329 2.874410 3.078909 22 H 4.678942 5.779671 6.568637 5.030378 5.441113 23 H 5.422489 6.011296 6.950086 6.115558 6.971654 24 H 4.700508 4.676709 5.627126 5.661491 6.856074 25 H 2.751841 2.282372 3.204242 3.868135 5.176730 26 C 1.546509 2.431022 2.636011 2.567565 2.930491 27 C 2.573493 2.935345 3.278399 3.939311 4.453606 28 C 3.942502 4.308204 4.440833 5.122230 5.325402 29 C 5.097302 5.229896 5.443055 6.431494 6.778576 30 H 6.025936 6.210197 6.340018 7.274277 7.473049 31 H 5.236654 5.459241 5.846519 6.642212 7.072374 32 H 5.222860 5.050439 5.209297 6.603374 7.096404 33 O 4.358165 4.535007 4.353318 5.298571 5.343974 34 C 5.075709 5.519500 5.276753 5.734586 5.424671 35 C 5.411629 6.098858 6.075927 6.167413 5.836372 36 O 4.407676 5.151522 5.322204 5.368070 5.279820 37 H 5.750628 6.622754 6.599734 6.295457 5.750905 38 H 6.325621 6.914291 6.911915 7.187070 6.917559 39 H 4.734159 5.283807 4.951447 5.116958 4.619028 40 H 6.050481 6.358336 6.022300 6.675908 6.336182 41 H 2.870608 3.369762 3.948506 4.298651 4.899356 42 H 2.762551 2.547935 2.850791 4.192218 4.920669 43 H 2.152337 2.692492 2.486370 2.748689 2.850662 44 H 2.172140 3.373052 3.615798 2.817065 2.788989 6 7 8 9 10 6 C 0.000000 7 C 1.387868 0.000000 8 C 2.400224 1.393053 0.000000 9 C 2.771593 2.410907 1.387617 0.000000 10 H 3.854338 3.391050 2.143743 1.082747 0.000000 11 H 3.384779 2.151293 1.083837 2.142608 2.464428 12 H 2.149295 1.083547 2.153836 3.393815 4.286932 13 H 1.083860 2.147298 3.386037 3.855415 4.938161 14 H 2.135381 3.382597 3.856008 3.387707 4.284888 15 C 4.713508 5.060733 4.389710 3.115671 3.000069 16 C 5.917756 6.062126 5.151701 3.849218 3.332277 17 C 6.902696 6.992891 6.078528 4.896629 4.348263 18 C 6.903735 7.077960 6.343409 5.306103 4.970776 19 C 5.901627 6.239024 5.738548 4.796725 4.750259 20 C 4.712827 5.174172 4.744756 3.720470 3.840513 21 H 4.054652 4.717855 4.583297 3.748836 4.159115 22 H 6.229967 6.620512 6.285263 5.505343 5.581994 23 H 7.854863 7.985132 7.248777 6.283999 5.914749 24 H 7.855966 7.852828 6.834005 5.661826 4.964568 25 H 6.267870 6.331953 5.314085 3.976388 3.289934 26 C 4.318907 5.181009 4.984656 3.849308 4.184215 27 C 5.843623 6.658231 6.328580 5.078814 5.169643 28 C 6.668849 7.660349 7.524832 6.369550 6.576244 29 C 8.142267 9.074259 8.823676 7.589005 7.641883 30 H 8.799195 9.817189 9.672988 8.489606 8.613483 31 H 8.456928 9.350078 9.034943 7.759780 7.746048 32 H 8.453668 9.279488 8.913710 7.644795 7.587023 33 O 6.577078 7.593886 7.565845 6.527015 6.822651 34 C 6.520877 7.696990 7.922108 7.050566 7.531406 35 C 6.979095 8.217166 8.459952 7.547835 8.024966 36 O 6.553316 7.691391 7.756477 6.718674 7.084954 37 H 6.769235 8.080802 8.480834 7.694378 8.284383 38 H 8.073545 9.303312 9.510870 8.554650 8.972990 39 H 5.601980 6.811539 7.160703 6.423385 7.022680 40 H 7.353596 8.520866 8.780525 7.951146 8.426227 41 H 6.285120 7.048667 6.648324 5.362813 5.362410 42 H 6.274717 6.934806 6.441153 5.137849 5.052180 43 H 4.132585 5.055755 4.998423 4.008204 4.456577 44 H 4.129016 5.156160 5.171322 4.182892 4.675345 11 12 13 14 15 11 H 0.000000 12 H 2.483144 0.000000 13 H 4.285545 2.479174 0.000000 14 H 4.939843 4.275561 2.447087 0.000000 15 C 5.097030 6.105241 5.588531 3.793117 0.000000 16 C 5.649371 7.078427 6.858633 5.137206 1.393909 17 C 6.475174 7.951615 7.811635 6.179417 2.420413 18 C 6.793550 7.982891 7.707633 6.176167 2.805951 19 C 6.338452 7.131784 6.600884 5.110367 2.423465 20 C 5.490447 6.142744 5.441117 3.787186 1.397219 21 H 5.444961 5.645769 4.636569 3.043087 2.153486 22 H 6.890474 7.429419 6.801306 5.485458 3.400903 23 H 7.625523 8.840200 8.631354 7.178769 3.889532 24 H 7.116080 8.792404 8.799507 7.186358 3.397287 25 H 5.734663 7.348657 7.251661 5.539648 2.142006 26 C 5.944243 6.234443 4.924495 2.560797 2.532723 27 C 7.215172 7.723899 6.440861 4.041879 3.052808 28 C 8.472189 8.683657 7.074136 4.660393 4.503301 29 C 9.716491 10.117169 8.585859 6.161485 5.416871 30 H 10.601558 10.832778 9.138777 6.752029 6.407130 31 H 9.902184 10.408496 8.941698 6.494669 5.239474 32 H 9.741681 10.330149 8.976403 6.595512 5.620645 33 O 8.519342 8.561055 6.896559 4.659780 5.303962 34 C 8.940597 8.580266 6.614800 4.550543 6.053045 35 C 9.506103 9.116207 7.036104 4.871671 6.056222 36 O 8.769346 8.664420 6.791760 4.429909 4.824763 37 H 9.553007 8.911280 6.680242 4.708472 6.360237 38 H 10.546669 10.208885 8.127749 5.963903 6.884918 39 H 8.194030 7.642368 5.620090 3.726596 5.848914 40 H 9.782117 9.361032 7.384543 5.478382 7.083645 41 H 7.495758 8.119916 6.911548 4.532624 2.760575 42 H 7.234515 8.004651 6.965491 4.679213 3.322948 43 H 5.976601 6.059679 4.644858 2.414551 3.465075 44 H 6.188258 6.163986 4.579250 2.159435 2.785744 16 17 18 19 20 16 C 0.000000 17 C 1.393337 0.000000 18 C 2.415194 1.388998 0.000000 19 C 2.777409 2.400392 1.392161 0.000000 20 C 2.399881 2.770835 2.410631 1.388836 0.000000 21 H 3.385992 3.854479 3.386884 2.138186 1.083806 22 H 3.861129 3.385518 2.151190 1.083760 2.143360 23 H 3.398469 2.150852 1.083582 2.152578 3.393588 24 H 2.145486 1.083986 2.147643 3.385684 3.854789 25 H 1.080704 2.149266 3.393117 3.858112 3.379988 26 C 3.572772 4.732226 5.078726 4.406880 3.132832 27 C 3.629029 4.646684 5.124135 4.731320 3.740460 28 C 5.118660 6.033718 6.387956 5.905608 4.971341 29 C 5.712222 6.448667 6.880610 6.636909 5.927861 30 H 6.774700 7.486882 7.840226 7.524944 6.820973 31 H 5.406847 5.929474 6.272789 6.127116 5.626235 32 H 5.733178 6.538351 7.172742 7.083339 6.351446 33 O 5.995358 7.082164 7.531866 6.995064 5.896910 34 C 6.952330 8.003197 8.262671 7.522830 6.398437 35 C 6.967302 7.812188 7.861888 7.066848 6.124673 36 O 5.662433 6.433045 6.483230 5.764278 4.893778 37 H 7.405589 8.202065 8.091938 7.146958 6.221365 38 H 7.677807 8.449918 8.512271 7.804681 6.966097 39 H 6.887630 8.000115 8.219057 7.371502 6.151125 40 H 7.930494 9.002174 9.311342 8.603484 7.479925 41 H 3.172309 3.932391 4.297980 3.998938 3.257298 42 H 3.566555 4.674429 5.422069 5.263895 4.313514 43 H 4.468036 5.713065 6.125440 5.436798 4.112890 44 H 4.013052 4.978433 5.023368 4.105675 2.863281 21 22 23 24 25 21 H 0.000000 22 H 2.454121 0.000000 23 H 4.280807 2.482661 0.000000 24 H 4.938437 4.285766 2.479978 0.000000 25 H 4.280808 4.941832 4.289673 2.468733 0.000000 26 C 3.032464 5.113237 6.123268 5.607869 3.789096 27 C 3.919283 5.489496 6.084145 5.357572 3.709809 28 C 4.953431 6.512209 7.276999 6.716993 5.196757 29 C 6.087181 7.257961 7.649704 6.946249 5.688907 30 H 6.875350 8.061043 8.577867 7.995310 6.775061 31 H 5.890175 6.706472 6.940161 6.378993 5.493178 32 H 6.622181 7.816860 7.958619 6.915204 5.505690 33 O 5.760767 7.623654 8.484941 7.764582 5.922623 34 C 6.027725 7.994754 9.203808 8.786948 7.022279 35 C 5.720720 7.389476 8.702796 8.624290 7.224100 36 O 4.637178 6.149920 7.314196 7.236193 5.982746 37 H 5.649927 7.329176 8.908895 9.088832 7.778007 38 H 6.635592 8.112261 9.293075 9.192457 7.897562 39 H 5.657286 7.817561 9.200560 8.851610 6.996288 40 H 7.114351 9.080379 10.248379 9.744749 7.921898 41 H 3.609671 4.741055 5.184881 4.638975 3.454242 42 H 4.658080 6.141303 6.380165 5.219480 3.326519 43 H 3.885037 6.116398 7.182705 6.550200 4.518413 44 H 2.447873 4.612344 6.016655 5.951685 4.471605 26 27 28 29 30 26 C 0.000000 27 C 1.526935 0.000000 28 C 2.560661 1.527002 0.000000 29 C 3.907664 2.527674 1.525720 0.000000 30 H 4.715145 3.474043 2.163404 1.090906 0.000000 31 H 4.194117 2.753089 2.161856 1.091194 1.774540 32 H 4.214977 2.800006 2.158617 1.091035 1.767859 33 O 2.970508 2.442457 1.442100 2.409382 2.669695 34 C 3.585258 3.452287 2.338057 3.357234 3.265897 35 C 3.869263 3.554180 2.294847 3.122959 2.893097 36 O 2.934598 2.409331 1.428979 2.433732 2.665667 37 H 4.258853 4.247158 3.206783 4.134103 3.914463 38 H 4.792249 4.210391 2.769458 3.054227 2.459426 39 H 3.340506 3.680934 2.953565 4.223040 4.283622 40 H 4.601711 4.387207 3.174630 3.867532 3.531944 41 H 2.163915 1.092509 2.131567 2.724963 3.711121 42 H 2.158476 1.091507 2.129828 2.712304 3.724741 43 H 1.094393 2.150192 2.746053 4.168866 4.843769 44 H 1.090645 2.146221 2.831054 4.231690 4.916321 31 32 33 34 35 31 H 0.000000 32 H 1.775969 0.000000 33 O 3.361008 2.652556 0.000000 34 C 4.225703 3.857753 1.426403 0.000000 35 C 3.699342 3.980204 2.317696 1.524247 0.000000 36 O 2.739415 3.370571 2.288211 2.299760 1.422810 37 H 4.581285 5.033281 3.245682 2.204011 1.089679 38 H 3.612625 3.927038 2.826010 2.182000 1.096338 39 H 5.022785 4.687383 2.075697 1.095755 2.179060 40 H 4.830320 4.237498 2.059350 1.091424 2.199560 41 H 2.496869 3.120174 3.365147 4.271968 4.026519 42 H 3.025257 2.536196 2.699890 3.970531 4.337658 43 H 4.699506 4.380559 2.580399 3.076906 3.760118 44 H 4.409029 4.773132 3.376982 3.616035 3.566811 36 37 38 39 40 36 O 0.000000 37 H 2.045763 0.000000 38 H 2.085186 1.781173 0.000000 39 H 2.798834 2.422289 3.061376 0.000000 40 H 3.233101 2.812027 2.420520 1.782309 0.000000 41 H 2.670889 4.638908 4.585674 4.552072 5.226945 42 H 3.335831 5.139708 4.890483 4.240438 4.755962 43 H 3.200002 4.156550 4.718275 2.646272 3.992986 44 H 2.639932 3.705062 4.555804 3.289823 4.695839 41 42 43 44 41 H 0.000000 42 H 1.754678 0.000000 43 H 3.058329 2.536764 0.000000 44 H 2.466631 3.050582 1.758075 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.776295 -0.049349 -0.635550 2 8 0 0.769204 0.076012 -2.070443 3 1 0 0.595171 -0.798054 -2.438898 4 6 0 1.799971 -1.133109 -0.250470 5 6 0 1.534702 -2.154676 0.661224 6 6 0 2.504195 -3.108479 0.968645 7 6 0 3.754410 -3.056026 0.368319 8 6 0 4.031503 -2.040017 -0.543570 9 6 0 3.066040 -1.090363 -0.846090 10 1 0 3.287798 -0.301893 -1.554244 11 1 0 5.004857 -1.986163 -1.017262 12 1 0 4.507581 -3.797627 0.606720 13 1 0 2.274510 -3.893953 1.679297 14 1 0 0.568903 -2.223056 1.143349 15 6 0 1.228459 1.306266 -0.080012 16 6 0 1.447671 2.401450 -0.913980 17 6 0 1.841538 3.628036 -0.383187 18 6 0 2.019776 3.778218 0.986116 19 6 0 1.804511 2.688555 1.825407 20 6 0 1.415379 1.465183 1.295498 21 1 0 1.268126 0.623246 1.961902 22 1 0 1.945052 2.789659 2.895249 23 1 0 2.326263 4.732646 1.397555 24 1 0 2.008179 4.468106 -1.047671 25 1 0 1.309110 2.291767 -1.980137 26 6 0 -0.654585 -0.385841 -0.154879 27 6 0 -1.704775 0.632753 -0.592026 28 6 0 -3.139086 0.224378 -0.263824 29 6 0 -4.147621 1.264483 -0.742220 30 1 0 -5.159162 0.975003 -0.454017 31 1 0 -3.922398 2.238897 -0.305760 32 1 0 -4.112796 1.346836 -1.829585 33 8 0 -3.460719 -1.041020 -0.876175 34 6 0 -3.861058 -1.963237 0.135690 35 6 0 -4.160291 -1.069004 1.333244 36 8 0 -3.255437 0.012679 1.144589 37 1 0 -3.943836 -1.532166 2.295548 38 1 0 -5.199305 -0.719169 1.328381 39 1 0 -3.045760 -2.663024 0.350785 40 1 0 -4.729634 -2.522652 -0.216215 41 1 0 -1.516320 1.598741 -0.117760 42 1 0 -1.643400 0.790971 -1.670259 43 1 0 -0.921721 -1.369413 -0.553528 44 1 0 -0.667809 -0.465397 0.932780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541482 0.2048661 0.1537084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.0172109489 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.90D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000069 -0.000067 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -963.212037489 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001652 -0.000003946 0.000003108 2 8 0.000013229 -0.000006560 0.000003118 3 1 0.000002738 0.000002894 0.000000492 4 6 -0.000010557 0.000003387 -0.000001043 5 6 -0.000007983 0.000000312 0.000004495 6 6 0.000005444 -0.000001012 0.000000401 7 6 -0.000000143 0.000004779 -0.000002263 8 6 -0.000006116 -0.000002841 0.000003524 9 6 0.000001819 -0.000004616 0.000002097 10 1 -0.000002570 -0.000002131 0.000001841 11 1 -0.000000885 -0.000000307 0.000000688 12 1 -0.000000410 -0.000000474 0.000000177 13 1 -0.000000784 -0.000000548 0.000000155 14 1 -0.000003882 0.000001839 -0.000001424 15 6 0.000004625 -0.000000490 -0.000004840 16 6 -0.000006045 -0.000007240 0.000001177 17 6 0.000000929 0.000003300 0.000003702 18 6 0.000001444 -0.000000087 -0.000005030 19 6 -0.000003606 -0.000002750 -0.000001011 20 6 0.000003073 0.000003196 0.000004321 21 1 0.000002257 0.000000823 -0.000000122 22 1 0.000000723 0.000000684 0.000000264 23 1 -0.000001416 0.000000977 -0.000000021 24 1 -0.000000214 -0.000000396 -0.000000280 25 1 0.000000317 -0.000000607 -0.000001264 26 6 0.000003186 0.000005666 -0.000001330 27 6 0.000000342 -0.000001845 0.000003061 28 6 -0.000027715 -0.000064256 -0.000075163 29 6 0.000010086 0.000010318 0.000018855 30 1 -0.000001257 -0.000002745 0.000000072 31 1 0.000000993 -0.000000776 -0.000000966 32 1 0.000001539 -0.000000882 -0.000001373 33 8 0.000016452 0.000080869 0.000020160 34 6 -0.000010692 -0.000028518 0.000012058 35 6 0.000012137 0.000028889 -0.000005682 36 8 -0.000007572 -0.000010140 0.000036509 37 1 -0.000000426 -0.000002340 -0.000002878 38 1 0.000004997 -0.000004601 0.000001934 39 1 0.000002396 -0.000002026 -0.000007969 40 1 0.000003628 0.000002186 0.000002982 41 1 0.000003277 0.000000171 -0.000005221 42 1 -0.000004069 -0.000004230 -0.000005218 43 1 -0.000001929 0.000004926 0.000002843 44 1 0.000004293 0.000001147 -0.000004939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080869 RMS 0.000013271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063338 RMS 0.000006319 Search for a local minimum. Step number 19 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -3.20D-07 DEPred=-1.62D-07 R= 1.98D+00 Trust test= 1.98D+00 RLast= 8.75D-03 DXMaxT set to 7.14D-01 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00228 0.00246 0.00266 0.00419 Eigenvalues --- 0.00450 0.00609 0.00667 0.01362 0.01814 Eigenvalues --- 0.01836 0.02733 0.02800 0.02809 0.02821 Eigenvalues --- 0.02822 0.02827 0.02844 0.02846 0.02857 Eigenvalues --- 0.02863 0.02864 0.02865 0.02867 0.02870 Eigenvalues --- 0.02872 0.02879 0.03535 0.03775 0.04634 Eigenvalues --- 0.04744 0.05047 0.05101 0.05312 0.05436 Eigenvalues --- 0.05552 0.05605 0.05682 0.06155 0.08120 Eigenvalues --- 0.08422 0.08784 0.09028 0.09442 0.09714 Eigenvalues --- 0.10329 0.11026 0.11281 0.12063 0.12238 Eigenvalues --- 0.12747 0.14259 0.15886 0.15968 0.15981 Eigenvalues --- 0.15994 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16040 0.16057 Eigenvalues --- 0.16310 0.18207 0.18512 0.20083 0.21857 Eigenvalues --- 0.21997 0.22000 0.22002 0.22025 0.22395 Eigenvalues --- 0.23636 0.23678 0.24352 0.25068 0.26228 Eigenvalues --- 0.27235 0.28341 0.28708 0.29335 0.30071 Eigenvalues --- 0.30726 0.31634 0.31827 0.31862 0.31961 Eigenvalues --- 0.32002 0.32098 0.32159 0.32201 0.32279 Eigenvalues --- 0.32422 0.32513 0.32647 0.33153 0.33193 Eigenvalues --- 0.33213 0.33233 0.33296 0.33322 0.33347 Eigenvalues --- 0.33367 0.33589 0.34029 0.38365 0.40343 Eigenvalues --- 0.41665 0.42745 0.45098 0.50284 0.50298 Eigenvalues --- 0.50472 0.50756 0.53452 0.55851 0.55901 Eigenvalues --- 0.56470 0.56599 0.56694 0.56939 0.57027 Eigenvalues --- 0.59756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.65851711D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54402 -0.82873 0.30355 0.04556 -0.12095 RFO-DIIS coefs: 0.05655 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071401 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72192 0.00000 -0.00003 0.00002 -0.00002 2.72190 R2 2.90965 -0.00003 0.00000 -0.00008 -0.00007 2.90958 R3 2.89737 0.00000 -0.00011 0.00008 -0.00003 2.89734 R4 2.92248 0.00001 0.00001 0.00006 0.00007 2.92255 R5 1.82242 0.00000 0.00000 0.00001 0.00001 1.82244 R6 2.63558 -0.00001 -0.00001 -0.00001 -0.00001 2.63557 R7 2.64529 0.00000 -0.00000 0.00001 0.00001 2.64530 R8 2.63491 0.00000 -0.00001 0.00001 0.00000 2.63491 R9 2.04395 0.00000 0.00001 0.00000 0.00001 2.04396 R10 2.62269 -0.00000 0.00000 0.00000 0.00000 2.62269 R11 2.04820 -0.00000 0.00001 -0.00000 0.00000 2.04820 R12 2.63249 0.00001 -0.00001 0.00002 0.00001 2.63250 R13 2.04761 -0.00000 0.00000 -0.00000 0.00000 2.04761 R14 2.62222 -0.00000 0.00000 -0.00001 -0.00001 2.62221 R15 2.04816 -0.00000 0.00000 -0.00000 0.00000 2.04816 R16 2.04610 0.00000 0.00001 0.00000 0.00001 2.04611 R17 2.63411 0.00001 0.00001 0.00002 0.00003 2.63414 R18 2.64036 -0.00000 -0.00002 0.00000 -0.00002 2.64035 R19 2.63302 -0.00000 -0.00002 0.00000 -0.00002 2.63301 R20 2.04223 -0.00000 0.00002 -0.00002 0.00000 2.04224 R21 2.62483 0.00000 0.00001 0.00001 0.00002 2.62484 R22 2.04844 0.00000 0.00000 -0.00000 0.00000 2.04844 R23 2.63080 -0.00000 -0.00001 -0.00000 -0.00001 2.63079 R24 2.04767 -0.00000 0.00000 -0.00000 0.00000 2.04767 R25 2.62452 0.00000 0.00001 0.00001 0.00002 2.62453 R26 2.04801 -0.00000 0.00000 -0.00000 0.00000 2.04801 R27 2.04810 0.00000 0.00001 -0.00000 0.00001 2.04810 R28 2.88549 -0.00000 -0.00003 -0.00000 -0.00004 2.88545 R29 2.06810 0.00000 -0.00000 0.00001 0.00001 2.06811 R30 2.06102 0.00001 0.00002 0.00000 0.00002 2.06104 R31 2.88562 0.00000 -0.00001 -0.00000 -0.00001 2.88561 R32 2.06454 0.00000 0.00000 0.00001 0.00001 2.06455 R33 2.06265 -0.00000 0.00003 -0.00003 -0.00000 2.06265 R34 2.88319 -0.00001 -0.00004 -0.00002 -0.00006 2.88313 R35 2.72517 0.00006 0.00030 0.00018 0.00048 2.72566 R36 2.70038 -0.00003 -0.00007 -0.00009 -0.00016 2.70022 R37 2.06151 -0.00000 -0.00001 -0.00001 -0.00001 2.06150 R38 2.06206 0.00000 0.00000 0.00000 0.00001 2.06207 R39 2.06176 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R40 2.69551 -0.00002 -0.00007 -0.00003 -0.00010 2.69541 R41 2.88041 -0.00000 -0.00010 -0.00003 -0.00013 2.88028 R42 2.07068 0.00000 0.00003 0.00001 0.00003 2.07071 R43 2.06249 0.00000 -0.00001 0.00001 -0.00000 2.06249 R44 2.68872 0.00002 0.00009 0.00005 0.00014 2.68886 R45 2.05920 0.00000 -0.00000 0.00001 0.00000 2.05920 R46 2.07178 -0.00001 -0.00001 -0.00002 -0.00003 2.07175 A1 1.88986 -0.00001 0.00012 -0.00018 -0.00006 1.88980 A2 1.86028 0.00000 -0.00012 0.00018 0.00006 1.86034 A3 1.90076 0.00001 0.00000 0.00009 0.00009 1.90085 A4 1.91309 0.00000 0.00003 -0.00001 0.00001 1.91310 A5 1.96520 -0.00001 -0.00002 -0.00008 -0.00009 1.96510 A6 1.93117 0.00000 -0.00001 0.00001 -0.00001 1.93116 A7 1.87823 -0.00000 -0.00004 0.00002 -0.00002 1.87821 A8 2.15627 -0.00001 0.00004 -0.00003 0.00001 2.15628 A9 2.06395 0.00000 -0.00003 -0.00000 -0.00004 2.06392 A10 2.06296 0.00001 -0.00001 0.00003 0.00002 2.06298 A11 2.10939 -0.00000 0.00000 -0.00001 -0.00001 2.10938 A12 2.10310 -0.00000 0.00001 -0.00001 0.00000 2.10311 A13 2.07069 0.00000 -0.00001 0.00002 0.00001 2.07070 A14 2.10032 -0.00000 0.00000 -0.00001 -0.00000 2.10032 A15 2.08628 0.00000 -0.00000 0.00000 -0.00000 2.08627 A16 2.09659 0.00000 -0.00000 0.00001 0.00000 2.09659 A17 2.08277 0.00000 -0.00000 0.00001 0.00001 2.08277 A18 2.10032 -0.00000 -0.00001 -0.00001 -0.00001 2.10030 A19 2.10010 -0.00000 0.00001 -0.00001 0.00000 2.10011 A20 2.09839 -0.00000 -0.00000 -0.00000 -0.00000 2.09839 A21 2.09551 0.00000 0.00001 0.00000 0.00001 2.09552 A22 2.08927 -0.00000 -0.00001 0.00000 -0.00001 2.08927 A23 2.11253 -0.00001 0.00001 -0.00002 -0.00001 2.11252 A24 2.07803 0.00000 -0.00000 -0.00000 -0.00000 2.07803 A25 2.09262 0.00000 -0.00000 0.00002 0.00002 2.09263 A26 2.12266 0.00001 -0.00007 0.00009 0.00002 2.12268 A27 2.09061 -0.00001 0.00004 -0.00006 -0.00002 2.09059 A28 2.06985 0.00000 0.00003 -0.00003 0.00000 2.06985 A29 2.10389 -0.00000 -0.00001 0.00001 -0.00001 2.10388 A30 2.08327 0.00000 -0.00001 0.00001 -0.00000 2.08327 A31 2.09603 0.00000 0.00002 -0.00001 0.00001 2.09603 A32 2.10250 0.00000 -0.00001 0.00001 -0.00000 2.10250 A33 2.08537 -0.00000 0.00001 -0.00000 0.00001 2.08538 A34 2.09531 -0.00000 0.00000 -0.00001 -0.00001 2.09530 A35 2.08271 -0.00000 0.00002 -0.00001 0.00000 2.08272 A36 2.10116 -0.00000 -0.00002 0.00001 -0.00001 2.10115 A37 2.09930 0.00000 -0.00000 0.00001 0.00001 2.09931 A38 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A39 2.09677 0.00000 0.00001 0.00000 0.00001 2.09678 A40 2.08881 -0.00000 -0.00001 0.00000 -0.00001 2.08881 A41 2.10981 0.00000 -0.00003 0.00003 -0.00000 2.10981 A42 2.09300 -0.00000 0.00001 -0.00002 -0.00001 2.09299 A43 2.08030 0.00000 0.00002 -0.00000 0.00001 2.08031 A44 1.98474 0.00000 -0.00002 0.00005 0.00003 1.98477 A45 1.88407 0.00000 -0.00008 0.00004 -0.00004 1.88403 A46 1.91458 -0.00000 -0.00000 -0.00004 -0.00005 1.91453 A47 1.90431 -0.00000 0.00005 -0.00005 -0.00001 1.90430 A48 1.90268 0.00000 0.00005 -0.00000 0.00005 1.90273 A49 1.86999 0.00000 0.00001 -0.00000 0.00001 1.87000 A50 1.98897 -0.00001 0.00012 -0.00002 0.00010 1.98907 A51 1.92507 0.00000 -0.00002 0.00003 0.00001 1.92508 A52 1.91860 -0.00000 -0.00002 -0.00004 -0.00006 1.91854 A53 1.88093 0.00000 -0.00002 0.00001 -0.00001 1.88092 A54 1.87958 0.00000 -0.00002 0.00002 -0.00000 1.87958 A55 1.86603 -0.00000 -0.00004 -0.00000 -0.00004 1.86599 A56 1.95109 -0.00000 0.00003 -0.00003 -0.00000 1.95109 A57 1.93146 0.00001 0.00007 0.00001 0.00008 1.93154 A58 1.90492 -0.00000 0.00008 0.00004 0.00012 1.90504 A59 1.89401 -0.00001 -0.00025 -0.00007 -0.00032 1.89368 A60 1.93501 0.00001 0.00004 0.00010 0.00014 1.93515 A61 1.84456 -0.00001 0.00003 -0.00006 -0.00002 1.84454 A62 1.92751 0.00000 -0.00007 0.00004 -0.00003 1.92748 A63 1.92507 -0.00000 0.00002 -0.00002 0.00000 1.92507 A64 1.92075 -0.00000 -0.00001 -0.00002 -0.00003 1.92072 A65 1.89935 -0.00000 0.00002 -0.00001 0.00002 1.89937 A66 1.88907 0.00000 0.00004 0.00001 0.00005 1.88911 A67 1.90143 0.00000 -0.00000 -0.00001 -0.00001 1.90143 A68 1.90571 -0.00001 -0.00011 -0.00002 -0.00012 1.90559 A69 1.80610 0.00001 -0.00006 0.00002 -0.00004 1.80606 A70 1.92125 -0.00000 0.00010 0.00010 0.00020 1.92144 A71 1.90288 -0.00000 -0.00011 -0.00000 -0.00011 1.90277 A72 1.94605 -0.00001 -0.00010 -0.00006 -0.00016 1.94589 A73 1.97990 -0.00000 0.00015 -0.00003 0.00012 1.98003 A74 1.90507 0.00000 0.00002 -0.00002 -0.00000 1.90507 A75 1.78953 -0.00000 -0.00005 -0.00005 -0.00010 1.78943 A76 1.98829 0.00000 0.00006 0.00005 0.00010 1.98839 A77 1.94956 -0.00000 0.00006 -0.00003 0.00003 1.94959 A78 1.89010 -0.00000 -0.00006 0.00000 -0.00006 1.89003 A79 1.93856 -0.00000 -0.00009 0.00003 -0.00006 1.93850 A80 1.90477 0.00000 0.00007 0.00001 0.00008 1.90485 A81 1.87035 0.00001 0.00011 0.00010 0.00023 1.87058 D1 0.96229 -0.00000 -0.00004 0.00001 -0.00002 0.96227 D2 3.01924 -0.00000 -0.00001 0.00001 -0.00001 3.01923 D3 -1.18001 0.00001 -0.00009 0.00016 0.00007 -1.17994 D4 -2.32294 -0.00000 -0.00009 0.00011 0.00001 -2.32293 D5 0.82004 -0.00000 0.00005 -0.00005 0.00000 0.82004 D6 1.93736 -0.00000 -0.00003 -0.00000 -0.00003 1.93732 D7 -1.20285 -0.00000 0.00011 -0.00015 -0.00004 -1.20290 D8 -0.22032 0.00000 -0.00002 0.00005 0.00003 -0.22029 D9 2.92265 0.00000 0.00012 -0.00010 0.00002 2.92267 D10 0.08340 0.00001 0.00043 0.00014 0.00057 0.08397 D11 -3.07026 0.00001 0.00037 0.00008 0.00045 -3.06980 D12 2.12498 0.00000 0.00051 0.00002 0.00053 2.12551 D13 -1.02868 0.00000 0.00046 -0.00004 0.00042 -1.02826 D14 -1.98067 -0.00001 0.00050 -0.00008 0.00042 -1.98025 D15 1.14885 -0.00001 0.00045 -0.00014 0.00031 1.14916 D16 -0.98762 -0.00001 0.00036 -0.00049 -0.00012 -0.98774 D17 1.12789 -0.00001 0.00035 -0.00049 -0.00014 1.12775 D18 -3.12326 -0.00001 0.00031 -0.00049 -0.00018 -3.12344 D19 -3.08396 0.00000 0.00022 -0.00027 -0.00005 -3.08401 D20 -0.96845 -0.00000 0.00021 -0.00027 -0.00007 -0.96851 D21 1.06359 -0.00000 0.00017 -0.00028 -0.00010 1.06348 D22 1.05162 0.00001 0.00021 -0.00021 0.00000 1.05162 D23 -3.11605 0.00000 0.00020 -0.00021 -0.00001 -3.11606 D24 -1.08402 0.00000 0.00016 -0.00021 -0.00005 -1.08407 D25 3.14103 -0.00000 0.00007 -0.00008 -0.00001 3.14102 D26 0.00141 -0.00000 0.00009 -0.00012 -0.00003 0.00138 D27 -0.00194 -0.00000 -0.00008 0.00007 -0.00000 -0.00194 D28 -3.14157 -0.00000 -0.00005 0.00003 -0.00002 -3.14158 D29 -3.13877 0.00000 -0.00008 0.00009 0.00001 -3.13876 D30 0.00111 0.00000 -0.00007 0.00008 0.00001 0.00112 D31 0.00413 0.00000 0.00006 -0.00005 0.00000 0.00413 D32 -3.13917 -0.00000 0.00006 -0.00006 -0.00000 -3.13917 D33 -0.00064 -0.00000 0.00005 -0.00005 -0.00000 -0.00065 D34 -3.14014 -0.00000 0.00004 -0.00005 -0.00000 -3.14015 D35 3.13902 0.00000 0.00002 -0.00001 0.00001 3.13903 D36 -0.00048 -0.00000 0.00002 -0.00001 0.00001 -0.00047 D37 0.00111 0.00000 0.00001 -0.00000 0.00000 0.00111 D38 -3.14087 -0.00000 0.00000 0.00001 0.00001 -3.14086 D39 3.14060 0.00000 0.00001 -0.00000 0.00001 3.14060 D40 -0.00138 0.00000 0.00000 0.00001 0.00001 -0.00137 D41 0.00105 -0.00000 -0.00003 0.00002 -0.00000 0.00105 D42 3.13859 -0.00000 -0.00003 0.00002 -0.00001 3.13858 D43 -3.14015 0.00000 -0.00002 0.00002 -0.00001 -3.14016 D44 -0.00262 0.00000 -0.00002 0.00001 -0.00001 -0.00263 D45 -0.00373 -0.00000 -0.00001 0.00001 -0.00000 -0.00373 D46 3.13958 0.00000 -0.00001 0.00001 0.00000 3.13959 D47 -3.14128 -0.00000 -0.00000 0.00001 0.00000 -3.14128 D48 0.00203 0.00000 -0.00001 0.00002 0.00001 0.00204 D49 3.12689 -0.00000 -0.00013 -0.00005 -0.00018 3.12671 D50 -0.01453 -0.00000 -0.00017 -0.00006 -0.00023 -0.01476 D51 -0.00277 -0.00000 -0.00008 0.00001 -0.00007 -0.00284 D52 3.13899 -0.00000 -0.00012 0.00000 -0.00012 3.13887 D53 -3.12408 0.00000 0.00015 0.00005 0.00020 -3.12389 D54 0.03073 0.00000 0.00020 0.00004 0.00024 0.03097 D55 0.00580 0.00000 0.00010 -0.00001 0.00009 0.00589 D56 -3.12256 0.00000 0.00014 -0.00002 0.00013 -3.12244 D57 -0.00167 -0.00000 -0.00000 -0.00001 -0.00001 -0.00168 D58 3.14057 0.00000 0.00002 -0.00001 0.00001 3.14058 D59 3.13975 -0.00000 0.00004 0.00000 0.00004 3.13979 D60 -0.00119 -0.00000 0.00006 -0.00000 0.00006 -0.00113 D61 0.00314 0.00000 0.00007 -0.00000 0.00007 0.00321 D62 3.14142 0.00000 0.00005 0.00002 0.00007 3.14148 D63 -3.13911 0.00000 0.00004 0.00000 0.00005 -3.13906 D64 -0.00083 0.00000 0.00002 0.00002 0.00004 -0.00078 D65 -0.00013 -0.00000 -0.00005 0.00001 -0.00005 -0.00018 D66 3.13571 -0.00000 -0.00006 -0.00000 -0.00006 3.13565 D67 -3.13841 -0.00000 -0.00003 -0.00001 -0.00004 -3.13846 D68 -0.00257 -0.00000 -0.00004 -0.00002 -0.00006 -0.00263 D69 -0.00440 -0.00000 -0.00003 -0.00000 -0.00003 -0.00443 D70 3.12406 -0.00000 -0.00008 0.00001 -0.00007 3.12399 D71 -3.14027 -0.00000 -0.00002 0.00001 -0.00002 -3.14029 D72 -0.01181 -0.00000 -0.00007 0.00001 -0.00006 -0.01186 D73 3.02247 0.00000 0.00025 0.00019 0.00044 3.02291 D74 -1.14254 0.00000 0.00030 0.00020 0.00050 -1.14204 D75 0.91085 0.00000 0.00022 0.00020 0.00042 0.91127 D76 0.91830 -0.00000 0.00034 0.00013 0.00048 0.91877 D77 3.03647 -0.00000 0.00039 0.00015 0.00054 3.03701 D78 -1.19332 -0.00000 0.00031 0.00015 0.00046 -1.19287 D79 -1.11853 0.00000 0.00028 0.00017 0.00044 -1.11809 D80 0.99964 0.00000 0.00032 0.00018 0.00050 1.00014 D81 3.05303 0.00000 0.00024 0.00018 0.00042 3.05346 D82 -3.12484 0.00001 -0.00043 0.00067 0.00023 -3.12461 D83 -1.01148 0.00001 -0.00069 0.00057 -0.00012 -1.01160 D84 1.01134 0.00000 -0.00056 0.00053 -0.00004 1.01131 D85 1.01586 0.00001 -0.00047 0.00063 0.00016 1.01602 D86 3.12922 0.00000 -0.00073 0.00053 -0.00020 3.12903 D87 -1.13114 0.00000 -0.00060 0.00049 -0.00011 -1.13125 D88 -0.99162 0.00001 -0.00041 0.00062 0.00022 -0.99141 D89 1.12174 0.00000 -0.00066 0.00052 -0.00014 1.12160 D90 -3.13862 -0.00000 -0.00053 0.00048 -0.00005 -3.13867 D91 -3.09341 0.00000 -0.00012 0.00010 -0.00003 -3.09344 D92 -0.99325 0.00000 -0.00012 0.00010 -0.00002 -0.99327 D93 1.10516 -0.00000 -0.00012 0.00007 -0.00005 1.10511 D94 1.05483 -0.00000 -0.00005 0.00015 0.00009 1.05493 D95 -3.12819 -0.00000 -0.00005 0.00015 0.00010 -3.12809 D96 -1.02978 -0.00000 -0.00005 0.00012 0.00007 -1.02971 D97 -0.96359 0.00000 0.00003 0.00020 0.00023 -0.96336 D98 1.13657 0.00000 0.00003 0.00021 0.00024 1.13680 D99 -3.04821 0.00000 0.00004 0.00017 0.00021 -3.04800 D100 2.13563 -0.00001 -0.00136 -0.00026 -0.00162 2.13401 D101 -2.00072 -0.00001 -0.00145 -0.00033 -0.00178 -2.00250 D102 0.07559 -0.00001 -0.00151 -0.00027 -0.00178 0.07381 D103 -2.51735 0.00000 0.00091 0.00018 0.00109 -2.51626 D104 1.60927 0.00000 0.00079 0.00012 0.00091 1.61018 D105 -0.43964 0.00001 0.00105 0.00018 0.00123 -0.43841 D106 0.28547 0.00001 0.00137 0.00025 0.00162 0.28709 D107 -1.79618 0.00001 0.00148 0.00026 0.00173 -1.79445 D108 2.39772 0.00001 0.00146 0.00022 0.00168 2.39940 D109 -0.53906 0.00000 -0.00070 -0.00011 -0.00081 -0.53987 D110 -2.57704 0.00000 -0.00062 -0.00010 -0.00072 -2.57777 D111 1.53795 -0.00000 -0.00081 -0.00012 -0.00093 1.53703 D112 1.52545 0.00000 -0.00067 -0.00001 -0.00068 1.52477 D113 -0.51254 0.00000 -0.00059 0.00000 -0.00059 -0.51313 D114 -2.68073 0.00000 -0.00078 -0.00001 -0.00080 -2.68152 D115 -2.59841 -0.00000 -0.00061 -0.00010 -0.00071 -2.59913 D116 1.64679 -0.00000 -0.00053 -0.00009 -0.00063 1.64616 D117 -0.52140 -0.00000 -0.00072 -0.00011 -0.00083 -0.52223 D118 0.60441 -0.00000 -0.00020 -0.00003 -0.00022 0.60418 D119 2.71152 0.00000 -0.00019 0.00000 -0.00019 2.71133 D120 -1.48030 0.00000 -0.00020 0.00003 -0.00017 -1.48047 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005044 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-8.096418D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092038 -0.157383 0.061496 2 8 0 -0.238950 -0.313159 1.485859 3 1 0 0.289634 0.372659 1.910482 4 6 0 1.409893 -0.191552 -0.275630 5 6 0 2.031935 0.729960 -1.117661 6 6 0 3.398016 0.646660 -1.384217 7 6 0 4.163857 -0.359457 -0.812031 8 6 0 3.553773 -1.286203 0.030315 9 6 0 2.193635 -1.202934 0.292160 10 1 0 1.724584 -1.927196 0.946218 11 1 0 4.140037 -2.078433 0.481282 12 1 0 5.225577 -0.423773 -1.018650 13 1 0 3.859653 1.375042 -2.040803 14 1 0 1.461827 1.526529 -1.576306 15 6 0 -0.791994 -1.358695 -0.584750 16 6 0 -1.497608 -2.289523 0.175970 17 6 0 -2.140225 -3.363374 -0.436606 18 6 0 -2.088823 -3.521202 -1.815660 19 6 0 -1.384521 -2.596734 -2.582085 20 6 0 -0.741131 -1.528506 -1.970670 21 1 0 -0.183687 -0.827579 -2.581079 22 1 0 -1.331281 -2.710357 -3.658557 23 1 0 -2.588959 -4.356855 -2.290740 24 1 0 -2.683314 -4.077591 0.171651 25 1 0 -1.542892 -2.171585 1.249265 26 6 0 -0.767988 1.164848 -0.370480 27 6 0 -2.240326 1.259111 0.022973 28 6 0 -2.869975 2.622622 -0.252885 29 6 0 -4.332228 2.669172 0.179981 30 1 0 -4.773246 3.634847 -0.071087 31 1 0 -4.900015 1.882307 -0.319194 32 1 0 -4.407375 2.529772 1.259460 33 8 0 -2.153651 3.664103 0.441802 34 6 0 -1.690251 4.625572 -0.504405 35 6 0 -2.518762 4.327567 -1.748543 36 8 0 -2.740610 2.926036 -1.643189 37 1 0 -1.995851 4.521625 -2.684658 38 1 0 -3.466904 4.877968 -1.745652 39 1 0 -0.619888 4.483990 -0.691472 40 1 0 -1.854207 5.627213 -0.103110 41 1 0 -2.824705 0.507461 -0.512856 42 1 0 -2.354785 1.050285 1.088185 43 1 0 -0.219735 1.990941 0.092874 44 1 0 -0.680278 1.286671 -1.450754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440368 0.000000 3 H 1.960960 0.964392 0.000000 4 C 1.539681 2.415847 2.520397 0.000000 5 C 2.586320 3.608785 3.511826 1.394681 0.000000 6 C 3.862259 4.731396 4.537858 2.425736 1.394334 7 C 4.349313 4.966604 4.791417 2.810736 2.413572 8 C 3.816693 4.177340 4.116000 2.426538 2.774662 9 C 2.524021 2.852032 2.954095 1.399832 2.397878 10 H 2.686091 2.598421 2.877189 2.145787 3.378540 11 H 4.666596 4.827100 4.782894 3.403957 3.858469 12 H 5.432744 6.012142 5.794622 3.894284 3.397094 13 H 4.731157 5.664443 5.418714 3.401673 2.146829 14 H 2.816460 3.956507 3.855274 2.155518 1.081620 15 C 1.533207 2.384623 3.223924 2.511192 3.552612 16 C 2.556317 2.684408 3.645543 3.613722 4.821663 17 C 3.836868 4.076092 5.036961 4.763371 5.884398 18 C 4.338911 4.961210 5.890955 5.069446 5.961563 19 C 3.822233 4.803667 5.639436 4.348952 4.988347 20 C 2.535942 3.698222 4.443000 3.047542 3.676710 21 H 2.727777 4.099716 4.673192 2.873869 3.078393 22 H 4.678910 5.779685 6.568603 5.030170 5.440879 23 H 5.422472 6.011382 6.950170 6.115655 6.971690 24 H 4.700519 4.676858 5.627315 5.661775 6.856270 25 H 2.751869 2.282540 3.204456 3.868433 5.176938 26 C 1.546547 2.431128 2.636080 2.567486 2.930354 27 C 2.573534 2.935571 3.278595 3.939249 4.453455 28 C 3.942613 4.308635 4.441353 5.122242 5.325292 29 C 5.097319 5.230157 5.443364 6.431429 6.778421 30 H 6.025968 6.210529 6.340444 7.274227 7.472896 31 H 5.236593 5.459287 5.846618 6.642118 7.072297 32 H 5.222839 5.050672 5.209497 6.603235 7.096108 33 O 4.358742 4.535939 4.354338 5.299021 5.344179 34 C 5.074562 5.518921 5.276257 5.733054 5.422780 35 C 5.411100 6.098790 6.075923 6.166541 5.835206 36 O 4.407761 5.151857 5.322658 5.368076 5.279784 37 H 5.749693 6.622314 6.599444 6.294167 5.749371 38 H 6.325366 6.914489 6.912069 7.186386 6.916472 39 H 4.731588 5.281905 4.949791 5.114062 4.615902 40 H 6.049288 6.357822 6.021706 6.673990 6.333601 41 H 2.870430 3.369631 3.948398 4.298455 4.899209 42 H 2.762712 2.548310 2.851018 4.192249 4.920537 43 H 2.152344 2.692519 2.486361 2.748592 2.850524 44 H 2.172146 3.373118 3.615806 2.816891 2.788724 6 7 8 9 10 6 C 0.000000 7 C 1.387870 0.000000 8 C 2.400234 1.393057 0.000000 9 C 2.771601 2.410906 1.387614 0.000000 10 H 3.854353 3.391061 2.143754 1.082753 0.000000 11 H 3.384792 2.151302 1.083838 2.142603 2.464438 12 H 2.149289 1.083548 2.153843 3.393816 4.286949 13 H 1.083861 2.147303 3.386048 3.855424 4.938177 14 H 2.135391 3.382607 3.856025 3.387724 4.284901 15 C 4.713468 5.060691 4.389676 3.115640 3.000036 16 C 5.917980 6.062466 5.152118 3.849604 3.332729 17 C 6.902930 6.993276 6.079002 4.897034 4.348742 18 C 6.903812 7.078130 6.343638 5.306291 4.971006 19 C 5.901453 6.238830 5.738368 4.796578 4.750129 20 C 4.712517 5.173783 4.744350 3.720114 3.840174 21 H 4.053943 4.716970 4.582392 3.748073 4.158422 22 H 6.229642 6.620120 6.284882 5.505045 5.581720 23 H 7.854987 7.985380 7.249093 6.284249 5.915047 24 H 7.856325 7.853401 6.834696 5.662402 4.965251 25 H 6.268198 6.332435 5.314671 3.976929 3.290586 26 C 4.318769 5.180885 4.984567 3.849246 4.184177 27 C 5.843473 6.658120 6.328528 5.078793 5.169665 28 C 6.668737 7.660303 7.524869 6.369623 6.576371 29 C 8.142109 9.074147 8.823628 7.588984 7.641903 30 H 8.799039 9.817091 9.672965 8.489611 8.613537 31 H 8.456856 9.349983 9.034830 7.759661 7.745895 32 H 8.453359 9.279264 8.913605 7.644743 7.587068 33 O 6.577257 7.594211 7.566342 6.527582 6.823324 34 C 6.518916 7.695176 7.920530 7.049153 7.530216 35 C 6.977827 8.215999 8.458985 7.547025 8.024323 36 O 6.553270 7.691356 7.756470 6.718686 7.084973 37 H 6.767591 8.079214 8.479402 7.693101 8.283246 38 H 8.072282 9.302193 9.510046 8.554049 8.972623 39 H 5.598978 6.808652 7.157902 6.420635 7.020105 40 H 7.350714 8.518209 8.778347 7.949350 8.424840 41 H 6.284975 7.048479 6.648101 5.362577 5.362134 42 H 6.274584 6.934760 6.441221 5.137974 5.052405 43 H 4.132434 5.055601 4.998295 4.008105 4.456497 44 H 4.128744 5.155905 5.171116 4.182734 4.675230 11 12 13 14 15 11 H 0.000000 12 H 2.483161 0.000000 13 H 4.285559 2.479169 0.000000 14 H 4.939861 4.275566 2.447096 0.000000 15 C 5.096997 6.105203 5.588491 3.793074 0.000000 16 C 5.649851 7.078796 6.858817 5.137215 1.393925 17 C 6.475746 7.952047 7.811822 6.179388 2.420415 18 C 6.793838 7.983091 7.707676 6.176083 2.805948 19 C 6.338264 7.131583 6.600708 5.110243 2.423463 20 C 5.490017 6.142343 5.440839 3.787055 1.397210 21 H 5.444013 5.644854 4.635950 3.042879 2.153475 22 H 6.890059 7.428994 6.800986 5.485292 3.400899 23 H 7.625923 8.840493 8.631437 7.178683 3.889531 24 H 7.116925 8.793051 8.799805 7.186355 3.397297 25 H 5.735343 7.349180 7.251938 5.539696 2.142019 26 C 5.944164 6.234313 4.924350 2.560645 2.532737 27 C 7.215142 7.723780 6.440680 4.041676 3.052851 28 C 8.472260 8.683598 7.073967 4.660190 4.503224 29 C 9.716471 10.117048 8.585661 6.161270 5.416806 30 H 10.601570 10.832669 9.138569 6.751801 6.407002 31 H 9.902059 10.408403 8.941647 6.494609 5.239318 32 H 9.741631 10.329907 8.976018 6.595119 5.620700 33 O 8.519905 8.561346 6.896590 4.659792 5.304377 34 C 8.939101 8.578403 6.612708 4.548476 6.051840 35 C 9.505186 9.114974 7.034699 4.870376 6.055552 36 O 8.769344 8.664375 6.791697 4.429850 4.824554 37 H 9.551600 8.909633 6.678507 4.706865 6.359013 38 H 10.545914 10.207655 8.126257 5.962652 6.884679 39 H 8.191315 7.639545 5.617165 3.723311 5.846194 40 H 9.780054 9.358204 7.381315 5.475582 7.082597 41 H 7.495518 8.119733 6.911437 4.532525 2.760366 42 H 7.234634 8.004592 6.965291 4.678980 3.323284 43 H 5.976477 6.059517 4.644708 2.414434 3.465071 44 H 6.188063 6.163721 4.578968 2.159146 2.785751 16 17 18 19 20 16 C 0.000000 17 C 1.393327 0.000000 18 C 2.415194 1.389007 0.000000 19 C 2.777415 2.400396 1.392153 0.000000 20 C 2.399889 2.770839 2.410630 1.388844 0.000000 21 H 3.385999 3.854486 3.386889 2.138203 1.083809 22 H 3.861135 3.385526 2.151188 1.083761 2.143365 23 H 3.398465 2.150855 1.083583 2.152575 3.393592 24 H 2.145484 1.083987 2.147648 3.385684 3.854795 25 H 1.080704 2.149262 3.393122 3.858118 3.379992 26 C 3.572623 4.732040 5.078604 4.406904 3.132968 27 C 3.628752 4.646353 5.123955 4.731412 3.740723 28 C 5.118250 6.033112 6.387413 5.905372 4.971381 29 C 5.711720 6.447997 6.880129 6.636848 5.928050 30 H 6.774142 7.486087 7.839560 7.524703 6.821039 31 H 5.406083 5.928524 6.272170 6.127086 5.626485 32 H 5.732914 6.538025 7.172610 7.083514 6.351748 33 O 5.995559 7.082175 7.531862 6.995250 5.897323 34 C 6.951155 8.001895 8.261245 7.521430 6.397143 35 C 6.966519 7.811212 7.860822 7.065920 6.123961 36 O 5.661842 6.432183 6.482396 5.763809 4.893680 37 H 7.404267 8.200474 8.090171 7.145297 6.219983 38 H 7.677479 8.449461 8.511760 7.804300 6.965873 39 H 6.885008 7.997343 8.216123 7.368564 6.148265 40 H 7.929676 9.001315 9.310283 8.602280 7.478706 41 H 3.171559 3.931627 4.297551 3.998982 3.257555 42 H 3.566681 4.674549 5.422320 5.264318 4.314005 43 H 4.467913 5.712908 6.125334 5.436809 4.112977 44 H 4.012908 4.978238 5.023226 4.105691 2.863432 21 22 23 24 25 21 H 0.000000 22 H 2.454136 0.000000 23 H 4.280820 2.482667 0.000000 24 H 4.938444 4.285768 2.479971 0.000000 25 H 4.280809 4.941839 4.289673 2.468739 0.000000 26 C 3.032808 5.113313 6.123115 5.607633 3.788910 27 C 3.919838 5.489691 6.083904 5.357119 3.709431 28 C 4.953840 6.512055 7.276327 6.716243 5.196348 29 C 6.087785 7.258057 7.649085 6.945343 5.688294 30 H 6.875854 8.060936 8.577020 7.994275 6.774450 31 H 5.890956 6.706697 6.939389 6.377701 5.492211 32 H 6.622771 7.817174 7.958403 6.914691 5.505282 33 O 5.761404 7.623843 8.484813 7.764492 5.922860 34 C 6.026539 7.993334 9.202318 8.785685 7.021283 35 C 5.720247 7.388548 8.701614 8.623276 7.223444 36 O 4.637578 6.149541 7.313196 7.235172 5.982187 37 H 5.648774 7.327462 8.906984 9.087222 7.776887 38 H 6.635565 8.111891 9.292463 9.191958 7.897313 39 H 5.654526 7.814622 9.197578 8.848919 6.993931 40 H 7.113039 9.079083 10.247302 9.744030 7.921306 41 H 3.610382 4.741319 5.184401 4.638021 3.453318 42 H 4.658707 6.141788 6.380371 5.219490 3.326495 43 H 3.885278 6.116452 7.182573 6.550001 4.518253 44 H 2.448325 4.612422 6.016480 5.951441 4.471436 26 27 28 29 30 26 C 0.000000 27 C 1.526915 0.000000 28 C 2.560719 1.526997 0.000000 29 C 3.907660 2.527643 1.525688 0.000000 30 H 4.715148 3.473997 2.163351 1.090899 0.000000 31 H 4.194166 2.753071 2.161834 1.091198 1.774549 32 H 4.214838 2.799925 2.158566 1.091033 1.767882 33 O 2.970882 2.442727 1.442357 2.409282 2.669492 34 C 3.584008 3.451633 2.338123 3.357965 3.267132 35 C 3.868728 3.554042 2.295034 3.123802 2.894204 36 O 2.934758 2.409361 1.428895 2.433758 2.665619 37 H 4.258053 4.246767 3.206840 4.134779 3.915488 38 H 4.791921 4.210541 2.769704 3.055426 2.460903 39 H 3.337914 3.679144 2.952955 4.223087 4.284425 40 H 4.600441 4.386947 3.175182 3.869204 3.534308 41 H 2.163912 1.092515 2.131559 2.725003 3.711134 42 H 2.158415 1.091507 2.129820 2.712178 3.724624 43 H 1.094399 2.150175 2.746333 4.168955 4.843942 44 H 1.090654 2.146248 2.830977 4.231707 4.916278 31 32 33 34 35 31 H 0.000000 32 H 1.775965 0.000000 33 O 3.361016 2.652272 0.000000 34 C 4.226392 3.858285 1.426348 0.000000 35 C 3.700365 3.980830 2.317564 1.524177 0.000000 36 O 2.739592 3.370535 2.288329 2.299674 1.422885 37 H 4.582094 5.033785 3.245766 2.204019 1.089681 38 H 3.614218 3.928003 2.825431 2.181947 1.096323 39 H 5.022632 4.687234 2.075802 1.095772 2.178897 40 H 4.831973 4.239034 2.059223 1.091423 2.199583 41 H 2.496922 3.120207 3.365423 4.271521 4.026628 42 H 3.025090 2.536009 2.700057 3.969965 4.337567 43 H 4.699641 4.380365 2.580940 3.075782 3.759809 44 H 4.409239 4.773030 3.377096 3.614399 3.565914 36 37 38 39 40 36 O 0.000000 37 H 2.045782 0.000000 38 H 2.085195 1.781211 0.000000 39 H 2.798293 2.422288 3.061375 0.000000 40 H 3.233250 2.811899 2.420765 1.782322 0.000000 41 H 2.670998 4.638667 4.586233 4.550374 5.227009 42 H 3.335822 5.139395 4.890664 4.238794 4.755842 43 H 3.200489 4.156155 4.717967 2.643977 3.991539 44 H 2.639984 3.703805 4.555179 3.286793 4.694098 41 42 43 44 41 H 0.000000 42 H 1.754656 0.000000 43 H 3.058348 2.536517 0.000000 44 H 2.466858 3.050584 1.758091 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.776332 -0.049207 -0.635790 2 8 0 0.769518 0.076168 -2.070675 3 1 0 0.595643 -0.797926 -2.439158 4 6 0 1.800008 -1.132880 -0.250617 5 6 0 1.534690 -2.154527 0.660963 6 6 0 2.504228 -3.108265 0.968451 7 6 0 3.754522 -3.055651 0.368303 8 6 0 4.031660 -2.039549 -0.543475 9 6 0 3.066157 -1.089961 -0.846062 10 1 0 3.287931 -0.301410 -1.554130 11 1 0 5.005078 -1.985565 -1.017023 12 1 0 4.507719 -3.797210 0.606758 13 1 0 2.274513 -3.893810 1.679017 14 1 0 0.568826 -2.223018 1.142955 15 6 0 1.228246 1.306400 -0.080067 16 6 0 1.446908 2.401870 -0.913828 17 6 0 1.840351 3.628486 -0.382812 18 6 0 2.018703 3.778430 0.986512 19 6 0 1.804058 2.688480 1.825575 20 6 0 1.415367 1.465058 1.295437 21 1 0 1.268657 0.622871 1.961651 22 1 0 1.944748 2.789380 2.895418 23 1 0 2.324804 4.732909 1.398124 24 1 0 2.006559 4.468783 -1.047119 25 1 0 1.308291 2.292355 -1.979996 26 6 0 -0.654579 -0.385957 -0.155270 27 6 0 -1.704892 0.632500 -0.592375 28 6 0 -3.139158 0.224258 -0.263838 29 6 0 -4.147730 1.264139 -0.742540 30 1 0 -5.159223 0.974740 -0.454112 31 1 0 -3.922475 2.238736 -0.306498 32 1 0 -4.112974 1.346051 -1.829939 33 8 0 -3.461175 -1.041387 -0.876080 34 6 0 -3.859283 -1.963921 0.136299 35 6 0 -4.159208 -1.069809 1.333682 36 8 0 -3.255414 0.012772 1.144529 37 1 0 -3.942047 -1.532440 2.296084 38 1 0 -5.198532 -0.720943 1.328907 39 1 0 -3.042737 -2.662302 0.351314 40 1 0 -4.727102 -2.524893 -0.214992 41 1 0 -1.516342 1.598614 -0.118390 42 1 0 -1.643700 0.790483 -1.670653 43 1 0 -0.921511 -1.369524 -0.554082 44 1 0 -0.667829 -0.465674 0.932385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541250 0.2048944 0.1537243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.0385929079 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.90D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000017 -0.000008 -0.000076 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -963.212037614 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005097 0.000010372 -0.000005961 2 8 -0.000003362 0.000003175 0.000003718 3 1 -0.000002134 -0.000002956 -0.000000657 4 6 0.000000927 -0.000004121 -0.000001659 5 6 -0.000003405 0.000001812 0.000001119 6 6 0.000006244 -0.000001516 0.000000981 7 6 0.000000553 0.000005744 -0.000002824 8 6 -0.000004982 -0.000003035 0.000002741 9 6 0.000004107 -0.000003400 0.000000395 10 1 0.000000001 0.000000778 -0.000001124 11 1 0.000000071 0.000000672 0.000000045 12 1 -0.000000880 -0.000001377 0.000000676 13 1 -0.000000223 -0.000001274 0.000000703 14 1 0.000001076 -0.000002057 0.000000762 15 6 -0.000006804 -0.000004782 0.000003276 16 6 0.000004262 0.000002547 -0.000000739 17 6 -0.000002075 -0.000000454 -0.000001971 18 6 -0.000001299 -0.000002149 0.000000820 19 6 0.000001235 0.000001681 -0.000001559 20 6 0.000001492 -0.000000169 -0.000001332 21 1 -0.000002729 0.000000756 -0.000000150 22 1 0.000000184 0.000000463 0.000000609 23 1 0.000000496 0.000000852 0.000000026 24 1 0.000000674 0.000000424 -0.000000371 25 1 -0.000002321 0.000001729 -0.000000687 26 6 0.000007046 0.000000666 0.000004935 27 6 -0.000001913 -0.000010582 0.000005097 28 6 0.000008988 0.000028839 0.000005473 29 6 0.000005381 0.000001898 0.000008272 30 1 -0.000000708 -0.000000136 -0.000001179 31 1 0.000000939 0.000000332 -0.000000609 32 1 -0.000000901 0.000000483 -0.000001134 33 8 -0.000009724 0.000000118 -0.000019016 34 6 0.000005906 -0.000016815 0.000011167 35 6 -0.000007777 -0.000010988 0.000001541 36 8 0.000000237 -0.000001112 0.000000850 37 1 -0.000001035 0.000000881 -0.000000135 38 1 -0.000000989 0.000002288 0.000001036 39 1 0.000003048 -0.000000717 0.000000284 40 1 0.000000676 0.000000033 -0.000002378 41 1 0.000005938 0.000002390 -0.000009035 42 1 -0.000007940 -0.000003005 -0.000003609 43 1 -0.000002323 0.000003441 0.000001326 44 1 -0.000001052 -0.000001730 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028839 RMS 0.000004907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018758 RMS 0.000002958 Search for a local minimum. Step number 20 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -1.24D-07 DEPred=-8.10D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 5.56D-03 DXMaxT set to 7.14D-01 ITU= 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00222 0.00234 0.00266 0.00418 Eigenvalues --- 0.00449 0.00609 0.00670 0.01013 0.01813 Eigenvalues --- 0.01836 0.02776 0.02802 0.02813 0.02821 Eigenvalues --- 0.02826 0.02829 0.02844 0.02846 0.02857 Eigenvalues --- 0.02863 0.02865 0.02865 0.02867 0.02870 Eigenvalues --- 0.02873 0.02879 0.03540 0.03817 0.04664 Eigenvalues --- 0.04751 0.05052 0.05177 0.05377 0.05503 Eigenvalues --- 0.05555 0.05603 0.05683 0.06174 0.08317 Eigenvalues --- 0.08429 0.08813 0.09053 0.09514 0.09807 Eigenvalues --- 0.10370 0.11031 0.11291 0.12051 0.12208 Eigenvalues --- 0.12758 0.14293 0.15898 0.15963 0.15984 Eigenvalues --- 0.15994 0.15997 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16042 0.16057 Eigenvalues --- 0.16309 0.18299 0.18584 0.20115 0.21964 Eigenvalues --- 0.21999 0.22002 0.22010 0.22056 0.22465 Eigenvalues --- 0.23677 0.23720 0.24500 0.25095 0.26412 Eigenvalues --- 0.28018 0.28390 0.28703 0.29353 0.30550 Eigenvalues --- 0.31537 0.31727 0.31872 0.31917 0.31997 Eigenvalues --- 0.32040 0.32145 0.32154 0.32279 0.32343 Eigenvalues --- 0.32477 0.32697 0.32877 0.33154 0.33192 Eigenvalues --- 0.33213 0.33232 0.33296 0.33334 0.33347 Eigenvalues --- 0.33374 0.33627 0.34245 0.38476 0.40462 Eigenvalues --- 0.41634 0.42771 0.45848 0.50284 0.50300 Eigenvalues --- 0.50498 0.50812 0.53446 0.55899 0.55903 Eigenvalues --- 0.56473 0.56608 0.56702 0.56945 0.57043 Eigenvalues --- 0.59767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.20511052D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52738 -0.52506 -0.19384 0.12257 0.09618 RFO-DIIS coefs: -0.02724 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063596 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72190 0.00000 0.00000 0.00001 0.00001 2.72191 R2 2.90958 0.00000 -0.00004 0.00005 0.00001 2.90958 R3 2.89734 0.00000 -0.00005 0.00005 0.00001 2.89735 R4 2.92255 -0.00001 0.00002 -0.00004 -0.00002 2.92253 R5 1.82244 -0.00000 0.00000 -0.00000 -0.00000 1.82244 R6 2.63557 0.00000 -0.00000 0.00000 0.00000 2.63557 R7 2.64530 0.00000 -0.00000 0.00001 0.00001 2.64531 R8 2.63491 0.00000 -0.00000 0.00001 0.00001 2.63492 R9 2.04396 -0.00000 0.00001 -0.00002 -0.00001 2.04396 R10 2.62269 -0.00000 -0.00000 -0.00001 -0.00001 2.62269 R11 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R12 2.63250 0.00000 0.00000 0.00000 0.00001 2.63250 R13 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R14 2.62221 -0.00000 -0.00000 -0.00000 -0.00000 2.62221 R15 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R16 2.04611 -0.00000 0.00001 -0.00001 -0.00000 2.04611 R17 2.63414 -0.00000 -0.00000 0.00000 -0.00000 2.63413 R18 2.64035 0.00000 -0.00001 0.00001 -0.00000 2.64034 R19 2.63301 0.00000 -0.00001 0.00001 0.00000 2.63301 R20 2.04224 -0.00000 0.00002 -0.00002 -0.00000 2.04223 R21 2.62484 -0.00000 0.00001 -0.00000 0.00000 2.62485 R22 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R23 2.63079 0.00000 0.00000 -0.00000 0.00000 2.63079 R24 2.04767 -0.00000 0.00000 -0.00000 -0.00000 2.04767 R25 2.62453 -0.00000 0.00000 0.00000 0.00000 2.62454 R26 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R27 2.04810 -0.00000 0.00001 -0.00001 -0.00000 2.04810 R28 2.88545 0.00000 -0.00001 0.00001 0.00000 2.88545 R29 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 R30 2.06104 -0.00000 0.00001 -0.00000 0.00001 2.06104 R31 2.88561 0.00000 -0.00003 0.00003 0.00000 2.88561 R32 2.06455 -0.00000 0.00001 -0.00000 0.00000 2.06456 R33 2.06265 -0.00000 -0.00000 0.00001 0.00000 2.06265 R34 2.88313 -0.00000 -0.00002 0.00000 -0.00002 2.88311 R35 2.72566 -0.00002 0.00024 -0.00012 0.00012 2.72578 R36 2.70022 -0.00001 -0.00007 0.00001 -0.00006 2.70016 R37 2.06150 0.00000 -0.00000 -0.00000 -0.00000 2.06150 R38 2.06207 -0.00000 0.00000 0.00000 0.00001 2.06207 R39 2.06175 -0.00000 0.00000 -0.00001 -0.00000 2.06175 R40 2.69541 -0.00001 -0.00003 -0.00001 -0.00004 2.69537 R41 2.88028 0.00000 -0.00005 0.00002 -0.00004 2.88024 R42 2.07071 0.00000 0.00001 0.00000 0.00001 2.07072 R43 2.06249 -0.00000 0.00001 -0.00001 -0.00000 2.06249 R44 2.68886 -0.00001 0.00004 -0.00002 0.00002 2.68888 R45 2.05920 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R46 2.07175 0.00000 -0.00001 0.00001 0.00000 2.07175 A1 1.88980 0.00000 0.00000 0.00001 0.00001 1.88981 A2 1.86034 -0.00000 -0.00004 0.00004 -0.00000 1.86033 A3 1.90085 -0.00000 0.00005 -0.00009 -0.00004 1.90081 A4 1.91310 -0.00000 -0.00000 0.00003 0.00002 1.91312 A5 1.96510 0.00000 -0.00002 0.00007 0.00004 1.96515 A6 1.93116 -0.00000 0.00001 -0.00004 -0.00003 1.93113 A7 1.87821 0.00000 -0.00004 0.00004 0.00000 1.87821 A8 2.15628 -0.00000 -0.00001 0.00002 0.00001 2.15630 A9 2.06392 0.00000 -0.00001 0.00000 -0.00001 2.06391 A10 2.06298 -0.00000 0.00002 -0.00002 -0.00001 2.06298 A11 2.10938 0.00000 -0.00001 0.00001 0.00000 2.10938 A12 2.10311 -0.00000 -0.00000 -0.00000 -0.00000 2.10310 A13 2.07070 -0.00000 0.00001 -0.00001 -0.00000 2.07070 A14 2.10032 -0.00000 -0.00001 0.00000 -0.00000 2.10032 A15 2.08627 0.00000 0.00000 -0.00000 0.00000 2.08627 A16 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A17 2.08277 0.00000 0.00001 -0.00001 -0.00000 2.08277 A18 2.10030 0.00000 -0.00001 0.00001 0.00000 2.10031 A19 2.10011 -0.00000 0.00000 -0.00001 -0.00000 2.10011 A20 2.09839 0.00000 0.00000 -0.00000 0.00000 2.09839 A21 2.09552 -0.00000 0.00000 -0.00001 -0.00000 2.09552 A22 2.08927 0.00000 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0.00001 -0.00443 D70 3.12399 0.00000 0.00001 0.00001 0.00002 3.12401 D71 -3.14029 0.00000 -0.00000 0.00002 0.00001 -3.14028 D72 -0.01186 0.00000 0.00002 -0.00000 0.00002 -0.01184 D73 3.02291 -0.00000 0.00023 -0.00004 0.00019 3.02310 D74 -1.14204 -0.00000 0.00025 -0.00011 0.00014 -1.14190 D75 0.91127 0.00000 0.00018 -0.00004 0.00014 0.91141 D76 0.91877 -0.00000 0.00028 -0.00009 0.00019 0.91896 D77 3.03701 -0.00000 0.00030 -0.00016 0.00014 3.03715 D78 -1.19287 0.00000 0.00023 -0.00009 0.00014 -1.19272 D79 -1.11809 -0.00000 0.00027 -0.00012 0.00015 -1.11794 D80 1.00014 -0.00000 0.00029 -0.00019 0.00010 1.00024 D81 3.05346 0.00000 0.00022 -0.00012 0.00010 3.05356 D82 -3.12461 0.00001 0.00040 0.00017 0.00057 -3.12404 D83 -1.01160 0.00001 0.00024 0.00026 0.00050 -1.01110 D84 1.01131 0.00001 0.00028 0.00023 0.00051 1.01182 D85 1.01602 0.00001 0.00038 0.00022 0.00060 1.01662 D86 3.12903 0.00001 0.00022 0.00031 0.00053 3.12956 D87 -1.13125 0.00001 0.00026 0.00028 0.00054 -1.13071 D88 -0.99141 0.00000 0.00040 0.00019 0.00059 -0.99082 D89 1.12160 0.00001 0.00024 0.00028 0.00052 1.12212 D90 -3.13867 0.00001 0.00028 0.00025 0.00053 -3.13815 D91 -3.09344 0.00000 0.00002 0.00022 0.00024 -3.09319 D92 -0.99327 0.00000 0.00004 0.00020 0.00024 -0.99303 D93 1.10511 0.00000 0.00000 0.00022 0.00022 1.10534 D94 1.05493 0.00000 0.00006 0.00018 0.00024 1.05516 D95 -3.12809 0.00000 0.00008 0.00016 0.00023 -3.12786 D96 -1.02971 0.00000 0.00004 0.00017 0.00022 -1.02949 D97 -0.96336 -0.00000 0.00013 0.00013 0.00026 -0.96311 D98 1.13680 -0.00000 0.00015 0.00011 0.00025 1.13706 D99 -3.04800 -0.00000 0.00011 0.00012 0.00024 -3.04776 D100 2.13401 -0.00001 -0.00031 -0.00018 -0.00049 2.13352 D101 -2.00250 -0.00000 -0.00041 -0.00010 -0.00051 -2.00301 D102 0.07381 -0.00000 -0.00040 -0.00009 -0.00048 0.07332 D103 -2.51626 0.00000 0.00004 0.00013 0.00017 -2.51609 D104 1.61018 0.00000 -0.00001 0.00015 0.00015 1.61033 D105 -0.43841 -0.00000 0.00013 0.00008 0.00022 -0.43819 D106 0.28709 0.00000 0.00050 0.00005 0.00055 0.28763 D107 -1.79445 0.00000 0.00053 0.00004 0.00057 -1.79388 D108 2.39940 -0.00000 0.00052 0.00002 0.00054 2.39994 D109 -0.53987 -0.00000 -0.00041 0.00001 -0.00040 -0.54026 D110 -2.57777 -0.00000 -0.00033 -0.00006 -0.00039 -2.57815 D111 1.53703 -0.00000 -0.00044 -0.00000 -0.00045 1.53658 D112 1.52477 -0.00000 -0.00038 0.00003 -0.00036 1.52441 D113 -0.51313 0.00000 -0.00031 -0.00004 -0.00034 -0.51347 D114 -2.68152 0.00000 -0.00042 0.00002 -0.00040 -2.68193 D115 -2.59913 -0.00000 -0.00035 -0.00001 -0.00036 -2.59949 D116 1.64616 -0.00000 -0.00027 -0.00008 -0.00035 1.64581 D117 -0.52223 -0.00000 -0.00039 -0.00003 -0.00041 -0.52265 D118 0.60418 0.00000 0.00018 -0.00007 0.00012 0.60430 D119 2.71133 0.00000 0.00022 -0.00007 0.00015 2.71148 D120 -1.48047 0.00000 0.00020 -0.00003 0.00017 -1.48030 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003214 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-2.033080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092030 -0.157329 0.061560 2 8 0 -0.239047 -0.313230 1.485906 3 1 0 0.289799 0.372318 1.910635 4 6 0 1.409925 -0.191498 -0.275477 5 6 0 2.032123 0.730276 -1.117105 6 6 0 3.398232 0.646989 -1.383540 7 6 0 4.163945 -0.359379 -0.811629 8 6 0 3.553704 -1.286401 0.030303 9 6 0 2.193543 -1.203146 0.292021 10 1 0 1.724370 -1.927625 0.945749 11 1 0 4.139871 -2.078831 0.481044 12 1 0 5.225683 -0.423692 -1.018152 13 1 0 3.859987 1.375572 -2.039818 14 1 0 1.462115 1.527035 -1.575537 15 6 0 -0.792007 -1.358551 -0.584841 16 6 0 -1.497704 -2.289424 0.175745 17 6 0 -2.140335 -3.363183 -0.436976 18 6 0 -2.088869 -3.520872 -1.816045 19 6 0 -1.384500 -2.596345 -2.582338 20 6 0 -0.741098 -1.528207 -1.970778 21 1 0 -0.183615 -0.827224 -2.581086 22 1 0 -1.331213 -2.709854 -3.658820 23 1 0 -2.589014 -4.356456 -2.291235 24 1 0 -2.683479 -4.077445 0.171179 25 1 0 -1.543040 -2.171591 1.249049 26 6 0 -0.767975 1.164933 -0.370290 27 6 0 -2.240308 1.259119 0.023201 28 6 0 -2.870071 2.622559 -0.252747 29 6 0 -4.332077 2.669287 0.180896 30 1 0 -4.773287 3.634799 -0.070452 31 1 0 -4.900098 1.882122 -0.317544 32 1 0 -4.406619 2.530456 1.260487 33 8 0 -2.153409 3.664324 0.441298 34 6 0 -1.689962 4.625109 -0.505546 35 6 0 -2.519306 4.326999 -1.749080 36 8 0 -2.741367 2.925534 -1.643174 37 1 0 -1.996981 4.520681 -2.685598 38 1 0 -3.467339 4.877588 -1.745693 39 1 0 -0.619778 4.482880 -0.693173 40 1 0 -1.853155 5.627008 -0.104586 41 1 0 -2.824655 0.507414 -0.512587 42 1 0 -2.354711 1.050325 1.088427 43 1 0 -0.219756 1.991000 0.093147 44 1 0 -0.680275 1.286824 -1.450560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440375 0.000000 3 H 1.960969 0.964391 0.000000 4 C 1.539685 2.415864 2.520249 0.000000 5 C 2.586334 3.608710 3.511558 1.394682 0.000000 6 C 3.862276 4.731336 4.537553 2.425743 1.394338 7 C 4.349323 4.966602 4.791149 2.810742 2.413572 8 C 3.816694 4.177415 4.115832 2.426541 2.774661 9 C 2.524022 2.852158 2.954021 1.399836 2.397877 10 H 2.686084 2.598663 2.877280 2.145788 3.378538 11 H 4.666597 4.827216 4.782773 3.403962 3.858467 12 H 5.432753 6.012136 5.794340 3.894289 3.397096 13 H 4.731175 5.664350 5.418380 3.401678 2.146833 14 H 2.816476 3.956383 3.855009 2.155513 1.081616 15 C 1.533211 2.384628 3.223913 2.511219 3.552776 16 C 2.556323 2.684414 3.645529 3.613751 4.821797 17 C 3.836872 4.076099 5.036944 4.763403 5.884589 18 C 4.338915 4.961218 5.890937 5.069481 5.961824 19 C 3.822234 4.803674 5.639419 4.348989 4.988650 20 C 2.535940 3.698227 4.442984 3.047578 3.676990 21 H 2.727769 4.099718 4.673177 2.873908 3.078724 22 H 4.678908 5.779692 6.568584 5.030205 5.441217 23 H 5.422475 6.011390 6.950150 6.115690 6.971967 24 H 4.700524 4.676864 5.627298 5.661805 6.856439 25 H 2.751873 2.282543 3.204445 3.868455 5.176998 26 C 1.546536 2.431089 2.636236 2.567517 2.930393 27 C 2.573498 2.935444 3.278759 3.939251 4.453497 28 C 3.942598 4.308603 4.441687 5.122285 5.325350 29 C 5.097253 5.229852 5.443326 6.431404 6.778466 30 H 6.025930 6.210355 6.340609 7.274249 7.472974 31 H 5.236468 5.458699 5.846308 6.642142 7.072604 32 H 5.222767 5.050348 5.209280 6.603060 7.095843 33 O 4.358729 4.536179 4.354942 5.298913 5.343775 34 C 5.074122 5.518897 5.276705 5.732533 5.421959 35 C 5.411034 6.098889 6.076519 6.166619 5.835350 36 O 4.407850 5.151925 5.323197 5.368399 5.280351 37 H 5.749739 6.622573 6.600276 6.294468 5.749871 38 H 6.325288 6.914455 6.912472 7.186437 6.916603 39 H 4.730717 5.281667 4.950137 5.113118 4.614578 40 H 6.048779 6.357786 6.022054 6.673224 6.332343 41 H 2.870325 3.369391 3.948428 4.298415 4.899327 42 H 2.762717 2.548196 2.851167 4.192236 4.920479 43 H 2.152355 2.692513 2.486572 2.748644 2.850455 44 H 2.172123 3.373083 3.615937 2.816947 2.788914 6 7 8 9 10 6 C 0.000000 7 C 1.387866 0.000000 8 C 2.400233 1.393060 0.000000 9 C 2.771602 2.410907 1.387611 0.000000 10 H 3.854353 3.391062 2.143751 1.082753 0.000000 11 H 3.384789 2.151302 1.083838 2.142603 2.464439 12 H 2.149288 1.083547 2.153843 3.393815 4.286947 13 H 1.083860 2.147299 3.386047 3.855425 4.938176 14 H 2.135391 3.382602 3.856020 3.387720 4.284897 15 C 4.713620 5.060755 4.389625 3.115533 2.999785 16 C 5.918115 6.062529 5.152080 3.849522 3.332502 17 C 6.903129 6.993365 6.078935 4.896907 4.348414 18 C 6.904086 7.078246 6.343539 5.306114 4.970587 19 C 5.901767 6.238964 5.738267 4.796388 4.749702 20 C 4.712789 5.173899 4.744272 3.719952 3.839818 21 H 4.054263 4.717111 4.582330 3.747925 4.158108 22 H 6.230004 6.620271 6.284764 5.504836 5.581266 23 H 7.855284 7.985506 7.248983 6.284061 5.914607 24 H 7.856502 7.853479 6.834633 5.662290 4.964959 25 H 6.268260 6.332470 5.314668 3.976913 3.290513 26 C 4.318822 5.180940 4.984618 3.849291 4.184215 27 C 5.843523 6.658148 6.328530 5.078784 5.169633 28 C 6.668823 7.660397 7.524957 6.369692 6.576432 29 C 8.142163 9.074156 8.823587 7.588926 7.641803 30 H 8.799144 9.817175 9.673011 8.489630 8.613523 31 H 8.457197 9.350151 9.034783 7.759522 7.745557 32 H 8.453049 9.278975 8.913388 7.644596 7.587000 33 O 6.576858 7.594009 7.566355 6.527675 6.823601 34 C 6.518131 7.694610 7.920171 7.048849 7.530089 35 C 6.978063 8.216252 8.459191 7.547155 8.024414 36 O 6.553919 7.691908 7.756857 6.718951 7.085088 37 H 6.768248 8.079837 8.479884 7.693433 8.283465 38 H 8.072496 9.302408 9.510203 8.554133 8.972660 39 H 5.597774 6.807753 7.157232 6.419990 7.019663 40 H 7.349380 8.517173 8.777674 7.948841 8.424629 41 H 6.285091 7.048495 6.648004 5.362436 5.361883 42 H 6.274524 6.934721 6.441217 5.137996 5.052469 43 H 4.132409 5.055664 4.998430 4.008258 4.456701 44 H 4.128935 5.156034 5.171172 4.182746 4.675179 11 12 13 14 15 11 H 0.000000 12 H 2.483156 0.000000 13 H 4.285555 2.479168 0.000000 14 H 4.939856 4.275565 2.447098 0.000000 15 C 5.096895 6.105270 5.588689 3.793304 0.000000 16 C 5.649762 7.078861 6.858992 5.137400 1.393924 17 C 6.475593 7.952144 7.812091 6.179660 2.420414 18 C 6.793622 7.983221 7.708056 6.176463 2.805949 19 C 6.338045 7.131733 6.601144 5.110688 2.423464 20 C 5.489852 6.142469 5.441203 3.787462 1.397210 21 H 5.443868 5.645007 4.636378 3.043368 2.153473 22 H 6.889806 7.429169 6.801503 5.485798 3.400899 23 H 7.625680 8.840637 8.631858 7.179090 3.889531 24 H 7.116781 8.793137 8.800048 7.186596 3.397295 25 H 5.735321 7.349215 7.252014 5.539772 2.142016 26 C 5.944218 6.234371 4.924401 2.560672 2.532702 27 C 7.215138 7.723813 6.440746 4.041743 3.052783 28 C 8.472356 8.683704 7.074057 4.660235 4.503096 29 C 9.716409 10.117065 8.585755 6.161368 5.416818 30 H 10.601608 10.832769 9.138705 6.751903 6.406928 31 H 9.901915 10.408605 8.942142 6.495105 5.239257 32 H 9.741435 10.329590 8.975665 6.594842 5.620945 33 O 8.520022 8.561125 6.896032 4.659147 5.304304 34 C 8.938854 8.577837 6.611763 4.547366 6.051181 35 C 9.505407 9.115272 7.034972 4.870486 6.055121 36 O 8.769686 8.664978 6.792465 4.430534 4.824256 37 H 9.552075 8.910335 6.679283 4.707388 6.358499 38 H 10.546078 10.207914 8.126520 5.962774 6.884359 39 H 8.190793 7.638682 5.615791 3.721541 5.844973 40 H 9.779534 9.357111 7.379690 5.473984 7.081999 41 H 7.495371 8.119760 6.911626 4.532758 2.760199 42 H 7.234647 8.004547 6.965211 4.678901 3.323333 43 H 5.976649 6.059581 4.644631 2.414220 3.465058 44 H 6.188096 6.163861 4.579201 2.159434 2.785671 16 17 18 19 20 16 C 0.000000 17 C 1.393327 0.000000 18 C 2.415195 1.389009 0.000000 19 C 2.777416 2.400397 1.392153 0.000000 20 C 2.399888 2.770839 2.410631 1.388845 0.000000 21 H 3.385998 3.854485 3.386890 2.138204 1.083809 22 H 3.861136 3.385527 2.151188 1.083760 2.143365 23 H 3.398466 2.150855 1.083582 2.152576 3.393593 24 H 2.145484 1.083987 2.147649 3.385685 3.854794 25 H 1.080703 2.149263 3.393123 3.858118 3.379990 26 C 3.572568 4.731982 5.078557 4.406867 3.132936 27 C 3.628620 4.646228 5.123873 4.731368 3.740691 28 C 5.118064 6.032874 6.387169 5.905157 4.971219 29 C 5.711611 6.447960 6.880249 6.637059 5.928219 30 H 6.773956 7.485889 7.839440 7.524667 6.821028 31 H 5.405683 5.928219 6.272229 6.127429 5.626793 32 H 5.733210 6.538532 7.173255 7.084109 6.352154 33 O 5.995630 7.082188 7.531720 6.994968 5.897042 34 C 6.950675 8.001272 8.260360 7.520357 6.396135 35 C 6.966037 7.810515 7.859952 7.065041 6.123285 36 O 5.661355 6.431493 6.481650 5.763181 4.893282 37 H 7.403654 8.199522 8.088952 7.144079 6.219104 38 H 7.677073 8.448905 8.511126 7.803709 6.965434 39 H 6.884030 7.996151 8.214567 7.366761 6.146557 40 H 7.929365 9.000916 9.309585 8.601304 7.477730 41 H 3.171262 3.931352 4.297379 3.998904 3.257496 42 H 3.566703 4.674597 5.422404 5.264411 4.314082 43 H 4.467886 5.712874 6.125302 5.436781 4.112955 44 H 4.012806 4.978121 5.023112 4.105588 2.863342 21 22 23 24 25 21 H 0.000000 22 H 2.454137 0.000000 23 H 4.280822 2.482670 0.000000 24 H 4.938443 4.285770 2.479971 0.000000 25 H 4.280805 4.941839 4.289674 2.468741 0.000000 26 C 3.032785 5.113281 6.123067 5.607572 3.788849 27 C 3.919838 5.489670 6.083822 5.356977 3.709266 28 C 4.953707 6.511839 7.276062 6.715995 5.196179 29 C 6.088010 7.258358 7.649232 6.945239 5.688038 30 H 6.875902 8.060948 8.576892 7.994022 6.774197 31 H 5.891467 6.707257 6.939482 6.377200 5.491506 32 H 6.623101 7.817835 7.959144 6.915211 5.505403 33 O 5.760980 7.623458 8.484656 7.764594 5.923083 34 C 6.025353 7.992091 9.201385 8.785185 7.021062 35 C 5.719589 7.387555 8.700643 8.622588 7.223125 36 O 4.637344 6.148899 7.312357 7.234427 5.981773 37 H 5.647947 7.326053 8.905593 9.086266 7.776504 38 H 6.635179 8.111249 9.291751 9.191379 7.896982 39 H 5.652580 7.812594 9.195953 8.847888 6.993327 40 H 7.111788 9.077900 10.246584 9.743813 7.921278 41 H 3.610407 4.741304 5.184240 4.637714 3.452964 42 H 4.658773 6.141892 6.380461 5.219525 3.326462 43 H 3.885256 6.116422 7.182538 6.549965 4.518225 44 H 2.448256 4.612328 6.016363 5.951323 4.471340 26 27 28 29 30 26 C 0.000000 27 C 1.526916 0.000000 28 C 2.560723 1.526997 0.000000 29 C 3.907648 2.527635 1.525677 0.000000 30 H 4.715153 3.473990 2.163352 1.090897 0.000000 31 H 4.194232 2.752948 2.161818 1.091201 1.774546 32 H 4.214715 2.800014 2.158551 1.091031 1.767886 33 O 2.970700 2.442819 1.442420 2.409253 2.669554 34 C 3.583458 3.451426 2.338113 3.358157 3.267555 35 C 3.868706 3.553971 2.295030 3.123933 2.894367 36 O 2.935000 2.409316 1.428861 2.433773 2.665560 37 H 4.258187 4.246715 3.206854 4.134867 3.915565 38 H 4.791879 4.210453 2.769616 3.055506 2.460987 39 H 3.336913 3.678579 2.952725 4.223066 4.284701 40 H 4.599819 4.386875 3.175340 3.869712 3.535142 41 H 2.163912 1.092516 2.131530 2.725240 3.711225 42 H 2.158407 1.091507 2.129851 2.711941 3.724516 43 H 1.094397 2.150157 2.746394 4.168808 4.843912 44 H 1.090657 2.146263 2.830928 4.231845 4.916344 31 32 33 34 35 31 H 0.000000 32 H 1.775962 0.000000 33 O 3.361010 2.652109 0.000000 34 C 4.226618 3.858326 1.426326 0.000000 35 C 3.700661 3.980831 2.317493 1.524159 0.000000 36 O 2.739730 3.370519 2.288346 2.299610 1.422896 37 H 4.582331 5.033780 3.245812 2.204040 1.089680 38 H 3.614586 3.927900 2.825128 2.181921 1.096323 39 H 5.022567 4.687101 2.075833 1.095777 2.178864 40 H 4.832534 4.239368 2.059192 1.091422 2.199577 41 H 2.497063 3.120753 3.365494 4.271182 4.026337 42 H 3.024506 2.535887 2.700424 3.970104 4.337641 43 H 4.699588 4.379900 2.580743 3.075462 3.760136 44 H 4.409650 4.773054 3.376649 3.613401 3.565644 36 37 38 39 40 36 O 0.000000 37 H 2.045789 0.000000 38 H 2.085201 1.781223 0.000000 39 H 2.798030 2.422370 3.061404 0.000000 40 H 3.233286 2.811809 2.420836 1.782326 0.000000 41 H 2.670668 4.638247 4.586068 4.549553 5.226904 42 H 3.335799 5.139514 4.890616 4.238694 4.756140 43 H 3.201044 4.156830 4.718105 2.643441 3.990946 44 H 2.640183 3.703629 4.555043 3.285129 4.693026 41 42 43 44 41 H 0.000000 42 H 1.754663 0.000000 43 H 3.058340 2.536432 0.000000 44 H 2.466909 3.050594 1.758116 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.776357 -0.049189 -0.635834 2 8 0 0.769606 0.076254 -2.070720 3 1 0 0.596248 -0.797915 -2.439267 4 6 0 1.800192 -1.132711 -0.250640 5 6 0 1.534885 -2.154654 0.660613 6 6 0 2.504558 -3.108267 0.968080 7 6 0 3.754977 -3.055230 0.368236 8 6 0 4.032113 -2.038820 -0.543204 9 6 0 3.066481 -1.089359 -0.845765 10 1 0 3.288256 -0.300567 -1.553561 11 1 0 5.005632 -1.984505 -1.016506 12 1 0 4.508281 -3.796685 0.606673 13 1 0 2.274851 -3.894041 1.678395 14 1 0 0.568932 -2.223470 1.142373 15 6 0 1.227971 1.306484 -0.080020 16 6 0 1.446486 2.402034 -0.913715 17 6 0 1.839654 3.628700 -0.382612 18 6 0 2.017868 3.778618 0.986734 19 6 0 1.803347 2.688594 1.825733 20 6 0 1.414930 1.465122 1.295508 21 1 0 1.268297 0.622884 1.961672 22 1 0 1.943925 2.789473 2.895592 23 1 0 2.323756 4.733137 1.398411 24 1 0 2.005764 4.469055 -1.046870 25 1 0 1.307972 2.292538 -1.979897 26 6 0 -0.654546 -0.386151 -0.155474 27 6 0 -1.704930 0.632168 -0.592727 28 6 0 -3.139170 0.223874 -0.264138 29 6 0 -4.147861 1.263226 -0.743704 30 1 0 -5.159322 0.973966 -0.455034 31 1 0 -3.922708 2.238213 -0.308472 32 1 0 -4.113104 1.344238 -1.831168 33 8 0 -3.460956 -1.042258 -0.875644 34 6 0 -3.858411 -1.964332 0.137377 35 6 0 -4.158998 -1.069530 1.334054 36 8 0 -3.255555 0.013254 1.144314 37 1 0 -3.941905 -1.531356 2.296857 38 1 0 -5.198450 -0.721055 1.328736 39 1 0 -3.041392 -2.661985 0.352986 40 1 0 -4.725818 -2.526175 -0.213538 41 1 0 -1.516479 1.598350 -0.118839 42 1 0 -1.643706 0.790027 -1.671022 43 1 0 -0.921322 -1.369746 -0.554318 44 1 0 -0.667884 -0.465839 0.932186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541253 0.2049015 0.1537302 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.0497844882 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.90D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000022 0.000012 -0.000068 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -963.212037667 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000927 0.000007428 -0.000002694 2 8 0.000004136 -0.000001668 0.000004752 3 1 -0.000002599 -0.000002018 -0.000000901 4 6 -0.000000077 -0.000005132 -0.000000790 5 6 -0.000003786 -0.000000232 0.000001841 6 6 0.000003133 -0.000001223 0.000000974 7 6 -0.000000226 0.000002978 -0.000001916 8 6 -0.000003242 -0.000002143 0.000002357 9 6 0.000001987 -0.000001330 0.000000558 10 1 -0.000000118 0.000000006 -0.000000034 11 1 -0.000000327 0.000000293 0.000000036 12 1 -0.000000663 -0.000000956 0.000000770 13 1 -0.000000385 -0.000000639 0.000000638 14 1 -0.000001122 0.000000439 0.000000224 15 6 -0.000004223 -0.000004120 0.000002160 16 6 0.000005182 0.000001824 -0.000001184 17 6 -0.000001570 -0.000000970 -0.000002576 18 6 -0.000001460 -0.000000970 0.000001723 19 6 0.000001941 0.000002068 -0.000000822 20 6 0.000001255 -0.000001498 -0.000001173 21 1 -0.000001684 0.000000587 -0.000000462 22 1 -0.000000158 0.000000476 0.000000339 23 1 0.000000549 0.000000611 -0.000000177 24 1 0.000000159 0.000000516 -0.000000339 25 1 -0.000002026 0.000001222 0.000000104 26 6 0.000007369 0.000002305 0.000000805 27 6 -0.000002083 -0.000008068 0.000004708 28 6 0.000021447 0.000041892 0.000031334 29 6 0.000001520 -0.000002056 0.000003142 30 1 0.000000483 0.000000905 -0.000001508 31 1 0.000000363 0.000001013 -0.000000025 32 1 -0.000000668 0.000000316 -0.000000452 33 8 -0.000018409 -0.000018565 -0.000023086 34 6 0.000006871 -0.000006525 0.000005898 35 6 -0.000007632 -0.000015923 0.000002024 36 8 -0.000004022 0.000003343 -0.000014281 37 1 0.000000427 0.000000834 0.000000704 38 1 -0.000000563 0.000003063 -0.000000000 39 1 0.000003069 -0.000000993 0.000000939 40 1 0.000000188 -0.000000692 -0.000000878 41 1 0.000004813 0.000002595 -0.000007560 42 1 -0.000007082 -0.000002552 -0.000004960 43 1 -0.000000976 0.000002535 -0.000000021 44 1 -0.000000721 0.000001024 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041892 RMS 0.000006623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034623 RMS 0.000003295 Search for a local minimum. Step number 21 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -5.35D-08 DEPred=-2.03D-08 R= 2.63D+00 Trust test= 2.63D+00 RLast= 2.75D-03 DXMaxT set to 7.14D-01 ITU= 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00163 0.00213 0.00232 0.00265 0.00398 Eigenvalues --- 0.00452 0.00477 0.00631 0.00695 0.01812 Eigenvalues --- 0.01842 0.02728 0.02797 0.02809 0.02820 Eigenvalues --- 0.02821 0.02827 0.02844 0.02846 0.02857 Eigenvalues --- 0.02864 0.02864 0.02865 0.02867 0.02870 Eigenvalues --- 0.02873 0.02879 0.03541 0.03796 0.04718 Eigenvalues --- 0.04772 0.05049 0.05104 0.05367 0.05551 Eigenvalues --- 0.05583 0.05658 0.05693 0.06160 0.08418 Eigenvalues --- 0.08614 0.08825 0.09074 0.09579 0.09771 Eigenvalues --- 0.10348 0.11058 0.11298 0.12063 0.12247 Eigenvalues --- 0.12762 0.14392 0.15901 0.15951 0.15983 Eigenvalues --- 0.15992 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16020 0.16047 0.16059 Eigenvalues --- 0.16313 0.18298 0.18739 0.20104 0.21996 Eigenvalues --- 0.21999 0.22002 0.22028 0.22145 0.22507 Eigenvalues --- 0.23585 0.23797 0.24139 0.25289 0.26500 Eigenvalues --- 0.28064 0.28536 0.28815 0.29408 0.30742 Eigenvalues --- 0.31595 0.31780 0.31871 0.31935 0.32003 Eigenvalues --- 0.32082 0.32157 0.32217 0.32291 0.32360 Eigenvalues --- 0.32506 0.32799 0.33150 0.33188 0.33211 Eigenvalues --- 0.33231 0.33294 0.33332 0.33348 0.33371 Eigenvalues --- 0.33611 0.34243 0.36656 0.38415 0.40881 Eigenvalues --- 0.42316 0.42988 0.44932 0.50286 0.50302 Eigenvalues --- 0.50553 0.50907 0.53496 0.55871 0.55894 Eigenvalues --- 0.56472 0.56603 0.56712 0.56899 0.57032 Eigenvalues --- 0.59757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.44755471D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.59900 -1.43736 -0.17955 0.01791 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104513 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72191 0.00000 0.00002 0.00000 0.00002 2.72194 R2 2.90958 -0.00000 -0.00000 -0.00002 -0.00002 2.90956 R3 2.89735 0.00000 0.00001 -0.00001 0.00000 2.89735 R4 2.92253 0.00000 -0.00002 0.00002 -0.00000 2.92253 R5 1.82244 -0.00000 -0.00000 -0.00000 -0.00001 1.82243 R6 2.63557 -0.00000 -0.00000 -0.00001 -0.00001 2.63556 R7 2.64531 0.00000 0.00001 -0.00000 0.00001 2.64532 R8 2.63492 0.00000 0.00001 -0.00000 0.00001 2.63493 R9 2.04396 0.00000 -0.00001 0.00001 0.00000 2.04396 R10 2.62269 -0.00000 -0.00001 -0.00000 -0.00001 2.62268 R11 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R12 2.63250 0.00000 0.00001 0.00000 0.00001 2.63252 R13 2.04761 -0.00000 -0.00000 0.00000 -0.00000 2.04761 R14 2.62221 -0.00000 -0.00001 -0.00000 -0.00001 2.62219 R15 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R16 2.04611 -0.00000 -0.00000 0.00000 0.00000 2.04611 R17 2.63413 -0.00000 0.00000 -0.00001 -0.00001 2.63413 R18 2.64034 0.00000 -0.00000 0.00000 -0.00000 2.64034 R19 2.63301 0.00000 -0.00000 0.00000 -0.00000 2.63301 R20 2.04223 0.00000 -0.00000 0.00001 0.00001 2.04224 R21 2.62485 -0.00000 0.00001 -0.00000 0.00000 2.62485 R22 2.04844 -0.00000 -0.00000 0.00000 0.00000 2.04844 R23 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R24 2.04767 -0.00000 -0.00000 0.00000 -0.00000 2.04767 R25 2.62454 -0.00000 0.00001 -0.00001 -0.00000 2.62454 R26 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04801 R27 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R28 2.88545 0.00000 -0.00000 0.00002 0.00002 2.88547 R29 2.06811 0.00000 -0.00000 -0.00000 -0.00001 2.06810 R30 2.06104 0.00000 0.00001 0.00000 0.00001 2.06106 R31 2.88561 0.00000 -0.00000 0.00004 0.00004 2.88565 R32 2.06456 -0.00000 0.00000 -0.00001 -0.00000 2.06455 R33 2.06265 -0.00000 0.00000 -0.00001 -0.00001 2.06264 R34 2.88311 -0.00000 -0.00004 0.00001 -0.00004 2.88308 R35 2.72578 -0.00003 0.00026 -0.00016 0.00010 2.72588 R36 2.70016 0.00001 -0.00012 0.00007 -0.00006 2.70010 R37 2.06150 0.00000 -0.00001 0.00001 -0.00000 2.06150 R38 2.06207 -0.00000 0.00001 -0.00000 0.00001 2.06208 R39 2.06175 -0.00000 -0.00001 0.00000 -0.00000 2.06175 R40 2.69537 -0.00001 -0.00008 -0.00001 -0.00009 2.69528 R41 2.88024 0.00000 -0.00008 0.00003 -0.00004 2.88020 R42 2.07072 0.00000 0.00002 0.00000 0.00002 2.07074 R43 2.06249 -0.00000 -0.00000 0.00000 -0.00000 2.06249 R44 2.68888 -0.00001 0.00005 -0.00004 0.00001 2.68889 R45 2.05920 -0.00000 -0.00000 0.00000 -0.00000 2.05920 R46 2.07175 0.00000 -0.00000 0.00001 0.00001 2.07176 A1 1.88981 -0.00000 0.00000 -0.00001 -0.00001 1.88980 A2 1.86033 -0.00000 0.00001 -0.00003 -0.00002 1.86032 A3 1.90081 0.00000 -0.00005 0.00005 0.00000 1.90082 A4 1.91312 -0.00000 0.00004 -0.00004 -0.00001 1.91312 A5 1.96515 -0.00000 0.00005 -0.00003 0.00002 1.96517 A6 1.93113 0.00000 -0.00005 0.00006 0.00000 1.93113 A7 1.87821 0.00000 0.00000 -0.00001 -0.00000 1.87821 A8 2.15630 -0.00001 0.00002 -0.00004 -0.00001 2.15628 A9 2.06391 0.00000 -0.00002 0.00003 0.00001 2.06392 A10 2.06298 0.00000 -0.00001 0.00001 0.00001 2.06298 A11 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A12 2.10310 -0.00000 -0.00000 -0.00000 -0.00001 2.10310 A13 2.07070 0.00000 -0.00000 0.00001 0.00001 2.07071 A14 2.10032 -0.00000 -0.00000 -0.00000 -0.00001 2.10031 A15 2.08627 0.00000 0.00000 -0.00000 0.00000 2.08627 A16 2.09659 0.00000 -0.00000 0.00001 0.00001 2.09659 A17 2.08277 0.00000 0.00000 0.00000 0.00000 2.08278 A18 2.10031 0.00000 0.00000 0.00000 0.00001 2.10031 A19 2.10011 -0.00000 -0.00001 -0.00001 -0.00001 2.10009 A20 2.09839 -0.00000 0.00000 -0.00000 0.00000 2.09839 A21 2.09552 -0.00000 -0.00001 -0.00000 -0.00001 2.09551 A22 2.08927 0.00000 0.00001 0.00000 0.00001 2.08928 A23 2.11252 -0.00000 0.00000 -0.00001 -0.00001 2.11252 A24 2.07803 0.00000 -0.00001 0.00000 -0.00000 2.07803 A25 2.09263 0.00000 0.00000 0.00000 0.00001 2.09264 A26 2.12268 -0.00000 0.00001 -0.00001 -0.00000 2.12268 A27 2.09058 -0.00000 -0.00001 0.00001 -0.00001 2.09058 A28 2.06986 0.00000 0.00000 0.00001 0.00001 2.06986 A29 2.10388 -0.00000 -0.00000 -0.00000 -0.00000 2.10388 A30 2.08327 0.00000 -0.00000 0.00000 -0.00000 2.08326 A31 2.09604 0.00000 0.00001 0.00000 0.00001 2.09604 A32 2.10250 -0.00000 0.00000 -0.00000 0.00000 2.10250 A33 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A34 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A35 2.08272 -0.00000 -0.00000 0.00000 0.00000 2.08272 A36 2.10115 0.00000 -0.00000 0.00000 -0.00000 2.10115 A37 2.09931 -0.00000 0.00000 -0.00000 0.00000 2.09931 A38 2.09759 -0.00000 -0.00000 -0.00000 -0.00000 2.09758 A39 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A40 2.08881 0.00000 -0.00000 0.00000 -0.00000 2.08881 A41 2.10981 -0.00000 0.00000 -0.00000 -0.00000 2.10981 A42 2.09298 0.00000 -0.00000 0.00001 0.00000 2.09299 A43 2.08031 -0.00000 0.00000 -0.00000 -0.00000 2.08031 A44 1.98474 0.00001 -0.00005 0.00005 0.00001 1.98475 A45 1.88406 -0.00000 0.00004 -0.00002 0.00002 1.88408 A46 1.91451 -0.00000 -0.00004 0.00002 -0.00002 1.91449 A47 1.90428 -0.00000 -0.00004 -0.00001 -0.00005 1.90423 A48 1.90275 -0.00000 0.00003 -0.00002 0.00001 1.90276 A49 1.87003 0.00000 0.00006 -0.00002 0.00004 1.87007 A50 1.98907 -0.00001 0.00002 -0.00002 -0.00001 1.98906 A51 1.92508 0.00000 -0.00000 -0.00001 -0.00001 1.92507 A52 1.91853 0.00000 -0.00003 0.00003 -0.00000 1.91852 A53 1.88088 0.00000 -0.00006 -0.00002 -0.00008 1.88080 A54 1.87962 0.00000 0.00007 0.00001 0.00008 1.87970 A55 1.86600 -0.00000 0.00001 0.00001 0.00002 1.86602 A56 1.95109 0.00001 -0.00000 -0.00000 -0.00000 1.95109 A57 1.93159 -0.00000 0.00009 0.00002 0.00011 1.93170 A58 1.90501 -0.00001 -0.00002 -0.00005 -0.00007 1.90495 A59 1.89360 0.00000 -0.00018 0.00005 -0.00012 1.89348 A60 1.93521 -0.00000 0.00012 -0.00007 0.00005 1.93527 A61 1.84453 0.00001 -0.00002 0.00005 0.00003 1.84456 A62 1.92750 -0.00000 0.00002 -0.00003 -0.00000 1.92750 A63 1.92506 0.00000 -0.00002 0.00001 -0.00001 1.92505 A64 1.92072 0.00000 -0.00001 0.00002 0.00000 1.92072 A65 1.89936 0.00000 -0.00001 -0.00000 -0.00001 1.89935 A66 1.88912 0.00000 0.00002 0.00001 0.00003 1.88915 A67 1.90142 -0.00000 -0.00001 0.00000 -0.00001 1.90141 A68 1.90554 0.00000 -0.00010 0.00004 -0.00006 1.90547 A69 1.80602 -0.00000 -0.00007 -0.00001 -0.00009 1.80593 A70 1.92151 0.00000 0.00014 -0.00001 0.00012 1.92163 A71 1.90276 0.00000 -0.00004 -0.00001 -0.00004 1.90271 A72 1.94586 0.00000 -0.00007 0.00004 -0.00003 1.94584 A73 1.98004 -0.00000 0.00004 -0.00001 0.00003 1.98008 A74 1.90507 -0.00000 0.00000 0.00000 0.00000 1.90508 A75 1.78937 -0.00000 -0.00011 0.00004 -0.00008 1.78929 A76 1.98845 0.00000 0.00011 -0.00004 0.00007 1.98852 A77 1.94957 -0.00000 -0.00002 -0.00000 -0.00002 1.94955 A78 1.89003 -0.00000 -0.00001 0.00000 -0.00001 1.89002 A79 1.93849 0.00000 -0.00002 0.00002 0.00001 1.93850 A80 1.90487 -0.00000 0.00004 -0.00001 0.00003 1.90490 A81 1.87060 -0.00001 0.00006 -0.00001 0.00005 1.87065 D1 0.96188 0.00000 -0.00066 0.00026 -0.00040 0.96148 D2 3.01888 -0.00000 -0.00061 0.00019 -0.00042 3.01846 D3 -1.18036 0.00000 -0.00069 0.00027 -0.00042 -1.18078 D4 -2.32262 -0.00000 0.00050 -0.00014 0.00037 -2.32226 D5 0.82030 -0.00000 0.00043 -0.00014 0.00029 0.82059 D6 1.93761 0.00000 0.00047 -0.00008 0.00039 1.93801 D7 -1.20265 0.00000 0.00040 -0.00008 0.00032 -1.20233 D8 -0.22001 0.00000 0.00047 -0.00010 0.00038 -0.21963 D9 2.92292 -0.00000 0.00040 -0.00010 0.00030 2.92322 D10 0.08395 0.00000 0.00005 -0.00010 -0.00005 0.08390 D11 -3.06984 0.00000 -0.00000 -0.00000 -0.00001 -3.06985 D12 2.12552 -0.00000 0.00008 -0.00015 -0.00007 2.12544 D13 -1.02828 0.00000 0.00002 -0.00005 -0.00003 -1.02831 D14 -1.98020 -0.00000 0.00014 -0.00018 -0.00005 -1.98025 D15 1.14919 -0.00000 0.00008 -0.00008 -0.00000 1.14919 D16 -0.98767 -0.00000 0.00008 -0.00011 -0.00002 -0.98770 D17 1.12779 -0.00000 0.00003 -0.00010 -0.00007 1.12773 D18 -3.12335 -0.00000 0.00010 -0.00013 -0.00003 -3.12337 D19 -3.08395 -0.00000 0.00008 -0.00011 -0.00003 -3.08398 D20 -0.96848 -0.00000 0.00003 -0.00010 -0.00007 -0.96856 D21 1.06356 -0.00000 0.00010 -0.00013 -0.00003 1.06353 D22 1.05165 0.00000 0.00003 -0.00007 -0.00004 1.05161 D23 -3.11607 0.00000 -0.00002 -0.00007 -0.00009 -3.11616 D24 -1.08403 0.00000 0.00005 -0.00009 -0.00004 -1.08407 D25 3.14096 -0.00000 -0.00010 0.00001 -0.00009 3.14087 D26 0.00131 -0.00000 -0.00012 0.00002 -0.00010 0.00120 D27 -0.00196 0.00000 -0.00002 0.00001 -0.00001 -0.00197 D28 3.14157 0.00000 -0.00005 0.00002 -0.00003 3.14154 D29 -3.13870 0.00000 0.00010 -0.00001 0.00009 -3.13861 D30 0.00118 0.00000 0.00010 -0.00001 0.00009 0.00127 D31 0.00415 -0.00000 0.00003 -0.00001 0.00002 0.00417 D32 -3.13915 -0.00000 0.00003 -0.00002 0.00002 -3.13914 D33 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D34 -3.14016 -0.00000 -0.00002 0.00000 -0.00001 -3.14017 D35 3.13904 -0.00000 0.00002 -0.00001 0.00001 3.13905 D36 -0.00047 -0.00000 0.00001 -0.00001 0.00000 -0.00047 D37 0.00113 -0.00000 0.00002 -0.00001 0.00001 0.00114 D38 -3.14087 -0.00000 -0.00001 0.00000 -0.00000 -3.14087 D39 3.14063 -0.00000 0.00004 -0.00001 0.00002 3.14065 D40 -0.00137 0.00000 0.00001 -0.00000 0.00001 -0.00136 D41 0.00104 0.00000 -0.00002 0.00001 -0.00001 0.00103 D42 3.13857 0.00000 -0.00001 0.00001 -0.00000 3.13857 D43 -3.14015 0.00000 0.00001 -0.00000 0.00001 -3.14014 D44 -0.00262 0.00000 0.00002 -0.00000 0.00002 -0.00260 D45 -0.00374 -0.00000 -0.00001 0.00000 -0.00001 -0.00375 D46 3.13958 0.00000 -0.00001 0.00001 -0.00000 3.13957 D47 -3.14129 -0.00000 -0.00002 0.00000 -0.00002 -3.14130 D48 0.00203 0.00000 -0.00002 0.00001 -0.00001 0.00202 D49 3.12671 0.00000 -0.00003 0.00007 0.00004 3.12675 D50 -0.01476 0.00000 -0.00003 0.00010 0.00007 -0.01469 D51 -0.00282 0.00000 0.00003 -0.00003 -0.00000 -0.00282 D52 3.13890 0.00000 0.00002 0.00000 0.00002 3.13892 D53 -3.12389 -0.00000 0.00003 -0.00007 -0.00005 -3.12393 D54 0.03096 -0.00000 0.00001 -0.00008 -0.00007 0.03089 D55 0.00587 -0.00000 -0.00003 0.00002 -0.00000 0.00587 D56 -3.12247 -0.00000 -0.00004 0.00001 -0.00003 -3.12250 D57 -0.00168 0.00000 -0.00001 0.00002 0.00001 -0.00167 D58 3.14057 -0.00000 -0.00002 0.00001 -0.00001 3.14056 D59 3.13979 -0.00000 0.00000 -0.00002 -0.00001 3.13977 D60 -0.00115 -0.00000 -0.00001 -0.00002 -0.00003 -0.00118 D61 0.00319 -0.00000 -0.00001 -0.00000 -0.00001 0.00318 D62 3.14148 -0.00000 0.00001 -0.00001 -0.00001 3.14148 D63 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 D64 -0.00078 -0.00000 0.00002 -0.00000 0.00001 -0.00076 D65 -0.00016 0.00000 0.00001 -0.00000 0.00001 -0.00016 D66 3.13566 0.00000 0.00000 0.00000 0.00001 3.13567 D67 -3.13846 0.00000 -0.00001 0.00001 0.00000 -3.13846 D68 -0.00263 0.00000 -0.00001 0.00001 -0.00000 -0.00263 D69 -0.00443 0.00000 0.00001 -0.00001 -0.00000 -0.00443 D70 3.12401 0.00000 0.00002 0.00000 0.00002 3.12403 D71 -3.14028 -0.00000 0.00002 -0.00002 0.00000 -3.14028 D72 -0.01184 0.00000 0.00003 -0.00001 0.00002 -0.01182 D73 3.02310 -0.00000 0.00037 -0.00018 0.00019 3.02329 D74 -1.14190 -0.00000 0.00030 -0.00023 0.00007 -1.14183 D75 0.91141 0.00000 0.00029 -0.00020 0.00009 0.91151 D76 0.91896 -0.00000 0.00038 -0.00018 0.00020 0.91916 D77 3.03715 -0.00000 0.00031 -0.00023 0.00008 3.03722 D78 -1.19272 -0.00000 0.00030 -0.00020 0.00010 -1.19262 D79 -1.11794 0.00000 0.00031 -0.00013 0.00018 -1.11776 D80 1.00024 -0.00000 0.00024 -0.00018 0.00006 1.00030 D81 3.05356 0.00000 0.00023 -0.00015 0.00008 3.05364 D82 -3.12404 0.00000 0.00096 0.00015 0.00111 -3.12292 D83 -1.01110 0.00000 0.00080 0.00023 0.00103 -1.01006 D84 1.01182 0.00001 0.00082 0.00027 0.00109 1.01291 D85 1.01662 0.00000 0.00100 0.00019 0.00119 1.01781 D86 3.12956 0.00001 0.00084 0.00027 0.00111 3.13067 D87 -1.13071 0.00001 0.00086 0.00031 0.00117 -1.12954 D88 -0.99082 0.00000 0.00099 0.00018 0.00117 -0.98965 D89 1.12212 0.00000 0.00083 0.00026 0.00109 1.12321 D90 -3.13815 0.00001 0.00085 0.00030 0.00115 -3.13700 D91 -3.09319 0.00000 0.00038 0.00005 0.00044 -3.09276 D92 -0.99303 0.00000 0.00038 0.00004 0.00042 -0.99261 D93 1.10534 0.00000 0.00035 0.00005 0.00040 1.10574 D94 1.05516 0.00000 0.00039 -0.00001 0.00038 1.05554 D95 -3.12786 0.00000 0.00039 -0.00003 0.00036 -3.12750 D96 -1.02949 0.00000 0.00035 -0.00001 0.00034 -1.02915 D97 -0.96311 -0.00000 0.00045 -0.00006 0.00039 -0.96272 D98 1.13706 -0.00000 0.00044 -0.00007 0.00037 1.13743 D99 -3.04776 -0.00000 0.00041 -0.00006 0.00035 -3.04741 D100 2.13352 -0.00001 -0.00101 -0.00009 -0.00110 2.13243 D101 -2.00301 -0.00000 -0.00106 -0.00004 -0.00111 -2.00412 D102 0.07332 -0.00000 -0.00102 -0.00007 -0.00110 0.07223 D103 -2.51609 0.00000 0.00043 0.00010 0.00054 -2.51555 D104 1.61033 0.00000 0.00036 0.00019 0.00055 1.61088 D105 -0.43819 -0.00000 0.00052 0.00013 0.00065 -0.43754 D106 0.28763 0.00000 0.00110 -0.00002 0.00108 0.28871 D107 -1.79388 0.00000 0.00115 -0.00005 0.00110 -1.79278 D108 2.39994 -0.00000 0.00109 -0.00004 0.00105 2.40099 D109 -0.54026 -0.00000 -0.00074 0.00009 -0.00066 -0.54092 D110 -2.57815 -0.00000 -0.00071 0.00008 -0.00063 -2.57878 D111 1.53658 -0.00000 -0.00084 0.00013 -0.00070 1.53588 D112 1.52441 -0.00000 -0.00066 0.00008 -0.00057 1.52384 D113 -0.51347 -0.00000 -0.00063 0.00008 -0.00055 -0.51402 D114 -2.68193 0.00000 -0.00075 0.00013 -0.00062 -2.68255 D115 -2.59949 -0.00000 -0.00068 0.00011 -0.00057 -2.60006 D116 1.64581 0.00000 -0.00064 0.00010 -0.00054 1.64527 D117 -0.52265 0.00000 -0.00077 0.00016 -0.00061 -0.52326 D118 0.60430 -0.00000 0.00015 -0.00015 0.00000 0.60431 D119 2.71148 -0.00000 0.00021 -0.00018 0.00004 2.71152 D120 -1.48030 0.00000 0.00025 -0.00018 0.00007 -1.48023 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005135 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-3.700594D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092154 -0.157280 0.061716 2 8 0 -0.239269 -0.313483 1.486031 3 1 0 0.289840 0.371745 1.910944 4 6 0 1.409816 -0.191386 -0.275213 5 6 0 2.032144 0.730819 -1.116265 6 6 0 3.398293 0.647643 -1.382562 7 6 0 4.163899 -0.359040 -0.811079 8 6 0 3.553519 -1.286509 0.030273 9 6 0 2.193330 -1.203369 0.291846 10 1 0 1.724046 -1.928191 0.945115 11 1 0 4.139616 -2.079187 0.480669 12 1 0 5.225663 -0.423278 -1.017490 13 1 0 3.860150 1.376557 -2.038400 14 1 0 1.462205 1.527823 -1.574358 15 6 0 -0.792075 -1.358386 -0.584961 16 6 0 -1.497751 -2.289447 0.175407 17 6 0 -2.140286 -3.363122 -0.437561 18 6 0 -2.088729 -3.520542 -1.816658 19 6 0 -1.384381 -2.595818 -2.582734 20 6 0 -0.741080 -1.527760 -1.970928 21 1 0 -0.183627 -0.826608 -2.581072 22 1 0 -1.331030 -2.709108 -3.659235 23 1 0 -2.588796 -4.356065 -2.292036 24 1 0 -2.683410 -4.077541 0.170428 25 1 0 -1.543164 -2.171810 1.248731 26 6 0 -0.768092 1.165058 -0.369909 27 6 0 -2.240474 1.259130 0.023465 28 6 0 -2.870310 2.622558 -0.252500 29 6 0 -4.331896 2.669669 0.182446 30 1 0 -4.773323 3.634974 -0.069314 31 1 0 -4.900381 1.882096 -0.314827 32 1 0 -4.405451 2.531719 1.262216 33 8 0 -2.153014 3.664659 0.440495 34 6 0 -1.689111 4.624146 -0.507372 35 6 0 -2.519868 4.326112 -1.749953 36 8 0 -2.742764 2.924841 -1.643153 37 1 0 -1.998370 4.518987 -2.687098 38 1 0 -3.467524 4.877350 -1.745826 39 1 0 -0.619252 4.480510 -0.695849 40 1 0 -1.850762 5.626519 -0.106974 41 1 0 -2.824733 0.507478 -0.512492 42 1 0 -2.354962 1.050197 1.088651 43 1 0 -0.219979 1.991047 0.093783 44 1 0 -0.680283 1.287167 -1.450153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440387 0.000000 3 H 1.960976 0.964388 0.000000 4 C 1.539675 2.415858 2.520068 0.000000 5 C 2.586310 3.608577 3.511203 1.394677 0.000000 6 C 3.862261 4.731220 4.537155 2.425744 1.394344 7 C 4.349306 4.966556 4.790802 2.810735 2.413568 8 C 3.816684 4.177469 4.115620 2.426536 2.774661 9 C 2.524025 2.852282 2.953935 1.399842 2.397883 10 H 2.686094 2.598938 2.877408 2.145794 3.378542 11 H 4.666597 4.827328 4.782627 3.403962 3.858468 12 H 5.432736 6.012084 5.793974 3.894283 3.397096 13 H 4.731157 5.664193 5.417940 3.401678 2.146839 14 H 2.816441 3.956185 3.854644 2.155505 1.081616 15 C 1.533211 2.384622 3.223885 2.511206 3.552925 16 C 2.556318 2.684389 3.645478 3.613705 4.821885 17 C 3.836867 4.076073 5.036886 4.763349 5.884740 18 C 4.338909 4.961198 5.890883 5.069433 5.962064 19 C 3.822229 4.803664 5.639378 4.348964 4.988957 20 C 2.535935 3.698223 4.442955 3.047573 3.677281 21 H 2.727764 4.099722 4.673160 2.873944 3.079103 22 H 4.678902 5.779682 6.568544 5.030186 5.441574 23 H 5.422469 6.011367 6.950091 6.115638 6.972224 24 H 4.700518 4.676833 5.627233 5.661740 6.856555 25 H 2.751866 2.282506 3.204388 3.868408 5.176996 26 C 1.546534 2.431101 2.636447 2.567526 2.930346 27 C 2.573511 2.935479 3.279103 3.939267 4.453466 28 C 3.942636 4.308736 4.442206 5.122331 5.325299 29 C 5.097218 5.229544 5.443216 6.431357 6.778406 30 H 6.025920 6.210239 6.340798 7.274245 7.472925 31 H 5.236400 5.457987 5.845820 6.642250 7.073022 32 H 5.222685 5.049984 5.208847 6.602751 7.095282 33 O 4.358650 4.536649 4.355805 5.298592 5.342889 34 C 5.073083 5.518685 5.277065 5.731196 5.420008 35 C 5.410799 6.099063 6.077306 6.166447 5.835110 36 O 4.408149 5.152283 5.324151 5.368990 5.281201 37 H 5.749532 6.622856 6.601327 6.294485 5.750024 38 H 6.325175 6.914571 6.913048 7.186323 6.916388 39 H 4.728724 5.280848 4.950128 5.110838 4.611597 40 H 6.047601 6.357531 6.022194 6.671408 6.329573 41 H 2.870297 3.369376 3.948675 4.298386 4.899354 42 H 2.762769 2.548272 2.851568 4.192279 4.920401 43 H 2.152365 2.692505 2.486791 2.748709 2.850341 44 H 2.172112 3.373092 3.616090 2.816934 2.788954 6 7 8 9 10 6 C 0.000000 7 C 1.387860 0.000000 8 C 2.400238 1.393068 0.000000 9 C 2.771610 2.410908 1.387604 0.000000 10 H 3.854361 3.391067 2.143749 1.082753 0.000000 11 H 3.384788 2.151304 1.083838 2.142601 2.464445 12 H 2.149286 1.083547 2.153844 3.393810 4.286945 13 H 1.083860 2.147296 3.386053 3.855432 4.938184 14 H 2.135402 3.382602 3.856021 3.387723 4.284896 15 C 4.713757 5.060781 4.389518 3.115360 2.999446 16 C 5.918193 6.062500 5.151919 3.849312 3.332106 17 C 6.903269 6.993338 6.078701 4.896611 4.347859 18 C 6.904319 7.078251 6.343266 5.305762 4.969932 19 C 5.902070 6.239019 5.738027 4.796055 4.749080 20 C 4.713063 5.173971 4.744111 3.719696 3.839336 21 H 4.054627 4.717254 4.582237 3.747737 4.157727 22 H 6.230371 6.620352 6.284511 5.504490 5.580624 23 H 7.855538 7.985508 7.248678 6.283683 5.913909 24 H 7.856606 7.853423 6.834382 5.661996 4.964425 25 H 6.268255 6.332419 5.314563 3.976795 3.290319 26 C 4.318790 5.180930 4.984641 3.849335 4.184283 27 C 5.843503 6.658148 6.328561 5.078833 5.169707 28 C 6.668786 7.660419 7.525047 6.369810 6.576602 29 C 8.142092 9.074068 8.823507 7.588871 7.641755 30 H 8.799096 9.817144 9.673015 8.489656 8.613576 31 H 8.457655 9.350408 9.034798 7.759438 7.745242 32 H 8.452397 9.278405 8.913010 7.644371 7.586968 33 O 6.575936 7.593417 7.566166 6.527672 6.823944 34 C 6.516151 7.692991 7.918970 7.047839 7.529441 35 C 6.977875 8.216135 8.459122 7.547075 8.024369 36 O 6.554855 7.692738 7.757512 6.719476 7.085439 37 H 6.768537 8.080109 8.480057 7.693492 8.283445 38 H 8.072288 9.302266 9.510139 8.554094 8.972679 39 H 5.594918 6.805370 7.155262 6.418149 7.018209 40 H 7.346353 8.514624 8.775821 7.947396 8.423763 41 H 6.285119 7.048474 6.647938 5.362361 5.361762 42 H 6.274463 6.934729 6.441312 5.138133 5.052692 43 H 4.132338 5.055697 4.998569 4.008439 4.456952 44 H 4.128964 5.156017 5.171126 4.182700 4.675108 11 12 13 14 15 11 H 0.000000 12 H 2.483146 0.000000 13 H 4.285555 2.479172 0.000000 14 H 4.939857 4.275572 2.447112 0.000000 15 C 5.096735 6.105300 5.588882 3.793532 0.000000 16 C 5.649540 7.078834 6.859127 5.137564 1.393920 17 C 6.475246 7.952120 7.812329 6.179935 2.420406 18 C 6.793195 7.983235 7.708431 6.176878 2.805941 19 C 6.337657 7.131802 6.601604 5.111192 2.423461 20 C 5.489590 6.142552 5.441592 3.787917 1.397209 21 H 5.443680 5.645165 4.636870 3.043941 2.153475 22 H 6.889382 7.429270 6.802067 5.486388 3.400895 23 H 7.625195 8.840648 8.632276 7.179541 3.889523 24 H 7.116415 8.793078 8.800243 7.186828 3.397288 25 H 5.735198 7.349160 7.252031 5.539798 2.142013 26 C 5.944258 6.234362 4.924349 2.560570 2.532704 27 C 7.215189 7.723813 6.440706 4.041666 3.052774 28 C 8.472485 8.683726 7.073969 4.660090 4.503054 29 C 9.716331 10.116971 8.585680 6.161313 5.417053 30 H 10.601632 10.832737 9.138632 6.751819 6.407017 31 H 9.901824 10.408903 8.942772 6.495724 5.239453 32 H 9.741121 10.328960 8.974888 6.594190 5.621517 33 O 8.520010 8.560480 6.894814 4.657844 5.304214 34 C 8.937839 8.576177 6.609476 4.544939 6.049908 35 C 9.505381 9.115178 7.034750 4.870130 6.054419 36 O 8.770295 8.665863 6.793517 4.431496 4.824001 37 H 9.552252 8.910681 6.679665 4.707530 6.357487 38 H 10.546055 10.207774 8.126251 5.962463 6.884042 39 H 8.189056 7.636336 5.612665 3.717876 5.842505 40 H 9.777927 9.354404 7.376116 5.470674 7.080832 41 H 7.495289 8.119742 6.911682 4.532825 2.760144 42 H 7.234792 8.004551 6.965096 4.678729 3.323381 43 H 5.976834 6.059613 4.644486 2.413921 3.465066 44 H 6.188040 6.163848 4.579252 2.159536 2.785679 16 17 18 19 20 16 C 0.000000 17 C 1.393327 0.000000 18 C 2.415196 1.389010 0.000000 19 C 2.777419 2.400399 1.392154 0.000000 20 C 2.399890 2.770839 2.410630 1.388845 0.000000 21 H 3.386000 3.854486 3.386890 2.138204 1.083810 22 H 3.861139 3.385531 2.151192 1.083760 2.143363 23 H 3.398465 2.150854 1.083582 2.152577 3.393593 24 H 2.145482 1.083987 2.147651 3.385688 3.854794 25 H 1.080706 2.149269 3.393129 3.858124 3.379992 26 C 3.572586 4.732009 5.078583 4.406880 3.132932 27 C 3.628653 4.646267 5.123899 4.731363 3.740661 28 C 5.118086 6.032872 6.387106 5.905033 4.971091 29 C 5.711852 6.448421 6.880910 6.637727 5.928692 30 H 6.774070 7.486110 7.839749 7.524957 6.821213 31 H 5.405552 5.928364 6.272908 6.128407 5.627573 32 H 5.734065 6.539829 7.174714 7.085347 6.352968 33 O 5.995916 7.082433 7.531665 6.994589 5.896586 34 C 6.949861 8.000306 8.258927 7.518502 6.394272 35 C 6.965440 7.809659 7.858773 7.063708 6.122151 36 O 5.660920 6.430779 6.480805 5.762438 4.892835 37 H 7.402657 8.198061 8.087018 7.142012 6.217462 38 H 7.676856 8.448581 8.510622 7.803086 6.964884 39 H 6.882089 7.993924 8.211723 7.363435 6.143287 40 H 7.928863 9.000375 9.308510 8.599635 7.475923 41 H 3.171257 3.931365 4.297382 3.998870 3.257428 42 H 3.566797 4.674697 5.422486 5.264458 4.314105 43 H 4.467884 5.712883 6.125326 5.436810 4.112977 44 H 4.012838 4.978167 5.023158 4.105614 2.863341 21 22 23 24 25 21 H 0.000000 22 H 2.454135 0.000000 23 H 4.280823 2.482675 0.000000 24 H 4.938444 4.285775 2.479971 0.000000 25 H 4.280806 4.941844 4.289679 2.468746 0.000000 26 C 3.032750 5.113290 6.123098 5.607606 3.788855 27 C 3.919762 5.489653 6.083855 5.357037 3.709295 28 C 4.953509 6.511673 7.275996 6.716034 5.196246 29 C 6.088441 7.259130 7.649993 6.945681 5.688050 30 H 6.876042 8.061284 8.577258 7.994254 6.774210 31 H 5.892428 6.708539 6.940276 6.377123 5.490881 32 H 6.623671 7.819144 7.960810 6.916627 5.506001 33 O 5.760193 7.622884 8.484612 7.765044 5.923642 34 C 6.023075 7.989937 9.199927 8.784498 7.020700 35 C 5.718330 7.386002 8.699356 8.621832 7.222815 36 O 4.637051 6.148087 7.311385 7.233668 5.981462 37 H 5.646231 7.323644 8.903439 9.084879 7.775907 38 H 6.634512 8.110493 9.291204 9.191134 7.896911 39 H 5.648834 7.808898 9.193039 8.845983 6.992021 40 H 7.109384 9.075867 10.245543 9.743666 7.921268 41 H 3.610297 4.741263 5.184254 4.637752 3.452957 42 H 4.658750 6.141925 6.380547 5.219646 3.326555 43 H 3.885273 6.116456 7.182566 6.549971 4.518197 44 H 2.448201 4.612346 6.016416 5.951378 4.471361 26 27 28 29 30 26 C 0.000000 27 C 1.526926 0.000000 28 C 2.560744 1.527018 0.000000 29 C 3.907640 2.527635 1.525658 0.000000 30 H 4.715159 3.473985 2.163332 1.090897 0.000000 31 H 4.194400 2.752750 2.161795 1.091205 1.774543 32 H 4.214496 2.800198 2.158536 1.091029 1.767902 33 O 2.970315 2.442976 1.442473 2.409174 2.669608 34 C 3.582243 3.450960 2.338065 3.358592 3.268443 35 C 3.868528 3.553794 2.295054 3.124327 2.894871 36 O 2.935527 2.409254 1.428831 2.433776 2.665414 37 H 4.258144 4.246462 3.206866 4.135167 3.915946 38 H 4.791785 4.210411 2.769617 3.056016 2.461565 39 H 3.334758 3.677371 2.952254 4.223064 4.285298 40 H 4.598472 4.386681 3.175600 3.870756 3.536811 41 H 2.163912 1.092515 2.131487 2.725720 3.711421 42 H 2.158413 1.091504 2.129927 2.711488 3.724303 43 H 1.094393 2.150127 2.746447 4.168483 4.843764 44 H 1.090664 2.146284 2.830876 4.232135 4.916492 31 32 33 34 35 31 H 0.000000 32 H 1.775959 0.000000 33 O 3.360962 2.651839 0.000000 34 C 4.227076 3.858522 1.426279 0.000000 35 C 3.701303 3.981009 2.317362 1.524136 0.000000 36 O 2.739905 3.370496 2.288388 2.299526 1.422901 37 H 4.582852 5.033920 3.245863 2.204066 1.089679 38 H 3.615576 3.928106 2.824634 2.181888 1.096327 39 H 5.022449 4.686908 2.075889 1.095789 2.178834 40 H 4.833641 4.240154 2.059119 1.091421 2.199577 41 H 2.497391 3.121828 3.365588 4.270436 4.025695 42 H 3.023403 2.535653 2.701167 3.970360 4.337798 43 H 4.699468 4.379011 2.580274 3.074565 3.760503 44 H 4.410457 4.773126 3.375789 3.611371 3.564988 36 37 38 39 40 36 O 0.000000 37 H 2.045787 0.000000 38 H 2.085213 1.781244 0.000000 39 H 2.797640 2.422503 3.061468 0.000000 40 H 3.233353 2.811664 2.420952 1.782337 0.000000 41 H 2.669974 4.637240 4.585857 4.547829 5.226628 42 H 3.335781 5.139645 4.890722 4.238417 4.756728 43 H 3.202087 4.157699 4.718205 2.642038 3.989538 44 H 2.640654 3.702978 4.554728 3.281788 4.690855 41 42 43 44 41 H 0.000000 42 H 1.754676 0.000000 43 H 3.058315 2.536358 0.000000 44 H 2.466940 3.050612 1.758142 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.776340 -0.049112 -0.635966 2 8 0 0.769817 0.076492 -2.070851 3 1 0 0.597020 -0.797729 -2.439530 4 6 0 1.800273 -1.132511 -0.250730 5 6 0 1.534815 -2.154837 0.660041 6 6 0 2.504552 -3.108394 0.967510 7 6 0 3.755172 -3.054906 0.368140 8 6 0 4.032466 -2.038093 -0.542813 9 6 0 3.066781 -1.088693 -0.845368 10 1 0 3.288674 -0.299586 -1.552777 11 1 0 5.006151 -1.983434 -1.015734 12 1 0 4.508531 -3.796306 0.606574 13 1 0 2.274730 -3.894467 1.677456 14 1 0 0.568700 -2.223991 1.141427 15 6 0 1.227676 1.306572 -0.079949 16 6 0 1.446237 2.402209 -0.913509 17 6 0 1.839198 3.628863 -0.382226 18 6 0 2.017167 3.778672 0.987165 19 6 0 1.802593 2.688555 1.826030 20 6 0 1.414376 1.465097 1.295626 21 1 0 1.267680 0.622791 1.961693 22 1 0 1.942972 2.789348 2.895923 23 1 0 2.322899 4.733182 1.398978 24 1 0 2.005356 4.469290 -1.046382 25 1 0 1.307897 2.292795 -1.979725 26 6 0 -0.654597 -0.386316 -0.155883 27 6 0 -1.705052 0.631932 -0.593169 28 6 0 -3.139289 0.223516 -0.264617 29 6 0 -4.148140 1.262033 -0.745590 30 1 0 -5.159556 0.972971 -0.456563 31 1 0 -3.923180 2.237633 -0.311624 32 1 0 -4.113344 1.341633 -1.833154 33 8 0 -3.460666 -1.043344 -0.874955 34 6 0 -3.856750 -1.964821 0.139081 35 6 0 -4.158546 -1.069019 1.334676 36 8 0 -3.255967 0.014327 1.143993 37 1 0 -3.941371 -1.529547 2.298081 38 1 0 -5.198303 -0.721452 1.328579 39 1 0 -3.038783 -2.661113 0.355554 40 1 0 -4.723379 -2.528254 -0.211201 41 1 0 -1.516750 1.598088 -0.119171 42 1 0 -1.643739 0.789873 -1.671444 43 1 0 -0.921221 -1.369866 -0.554927 44 1 0 -0.668080 -0.466147 0.931772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541237 0.2049166 0.1537426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.0714775750 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.89D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000025 0.000018 -0.000062 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -963.212037731 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005052 0.000000054 0.000000116 2 8 0.000005378 0.000000473 0.000001214 3 1 -0.000002143 0.000000535 0.000000318 4 6 0.000001817 -0.000002540 0.000001135 5 6 0.000000308 -0.000000475 -0.000000311 6 6 -0.000001740 0.000000241 -0.000000344 7 6 0.000000228 -0.000002266 0.000000616 8 6 0.000001576 -0.000000111 0.000000046 9 6 -0.000002334 0.000001920 0.000000652 10 1 0.000000198 -0.000000007 0.000000395 11 1 -0.000000897 -0.000000120 -0.000000130 12 1 -0.000000615 -0.000000229 0.000000795 13 1 -0.000000105 -0.000000425 0.000000954 14 1 0.000000682 0.000000250 0.000000859 15 6 -0.000000191 -0.000001642 0.000000274 16 6 0.000001900 0.000001847 0.000000304 17 6 -0.000000970 -0.000002511 -0.000002952 18 6 -0.000001617 -0.000000393 0.000002447 19 6 0.000002005 0.000002120 -0.000000536 20 6 -0.000001168 -0.000001674 -0.000001913 21 1 -0.000000668 -0.000000054 0.000000128 22 1 -0.000000579 0.000000136 0.000000336 23 1 0.000000582 0.000000375 -0.000000443 24 1 -0.000000492 0.000000787 -0.000000816 25 1 -0.000001153 -0.000000342 -0.000001857 26 6 0.000001042 0.000002293 0.000002015 27 6 0.000001171 -0.000002861 0.000000384 28 6 0.000030385 0.000041653 0.000062536 29 6 -0.000004683 -0.000005984 -0.000003508 30 1 0.000002301 0.000001409 -0.000001364 31 1 0.000000154 0.000001807 0.000000856 32 1 -0.000000243 0.000000575 0.000000005 33 8 -0.000026680 -0.000041262 -0.000020636 34 6 0.000007180 0.000012635 -0.000007833 35 6 -0.000003456 -0.000016249 0.000002392 36 8 -0.000003533 0.000007750 -0.000030290 37 1 0.000001812 0.000002087 0.000001191 38 1 0.000000441 0.000002837 -0.000000248 39 1 0.000000622 -0.000001044 0.000000935 40 1 0.000000299 -0.000002364 0.000000488 41 1 0.000001648 0.000000983 -0.000004571 42 1 -0.000004163 -0.000002115 -0.000003383 43 1 0.000002106 0.000000757 -0.000001176 44 1 -0.000001355 0.000001149 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062536 RMS 0.000009256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046783 RMS 0.000003854 Search for a local minimum. Step number 22 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -6.44D-08 DEPred=-3.70D-08 R= 1.74D+00 Trust test= 1.74D+00 RLast= 5.08D-03 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00159 0.00208 0.00234 0.00268 0.00358 Eigenvalues --- 0.00432 0.00452 0.00628 0.00671 0.01810 Eigenvalues --- 0.01832 0.02690 0.02800 0.02806 0.02820 Eigenvalues --- 0.02821 0.02827 0.02844 0.02846 0.02857 Eigenvalues --- 0.02863 0.02864 0.02865 0.02867 0.02870 Eigenvalues --- 0.02874 0.02879 0.03543 0.03778 0.04723 Eigenvalues --- 0.04766 0.04989 0.05064 0.05386 0.05541 Eigenvalues --- 0.05555 0.05665 0.05690 0.06160 0.08413 Eigenvalues --- 0.08661 0.08814 0.09089 0.09534 0.09756 Eigenvalues --- 0.10329 0.11056 0.11304 0.12053 0.12321 Eigenvalues --- 0.12749 0.14260 0.15869 0.15959 0.15985 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16033 0.16050 0.16069 Eigenvalues --- 0.16323 0.18319 0.18743 0.20132 0.21895 Eigenvalues --- 0.22000 0.22002 0.22016 0.22032 0.22531 Eigenvalues --- 0.23350 0.23804 0.23957 0.25264 0.26398 Eigenvalues --- 0.27761 0.28500 0.28786 0.29423 0.30904 Eigenvalues --- 0.31617 0.31789 0.31859 0.31893 0.31999 Eigenvalues --- 0.32089 0.32160 0.32212 0.32294 0.32348 Eigenvalues --- 0.32500 0.32785 0.33149 0.33187 0.33211 Eigenvalues --- 0.33230 0.33295 0.33337 0.33347 0.33376 Eigenvalues --- 0.33645 0.34029 0.34436 0.38413 0.40600 Eigenvalues --- 0.42489 0.43343 0.45032 0.50287 0.50302 Eigenvalues --- 0.50544 0.50936 0.53474 0.55864 0.55907 Eigenvalues --- 0.56475 0.56603 0.56716 0.56972 0.57033 Eigenvalues --- 0.59767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.89367453D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39097 -0.39097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048220 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72194 0.00000 0.00001 -0.00001 0.00000 2.72194 R2 2.90956 -0.00000 -0.00001 0.00001 0.00000 2.90956 R3 2.89735 0.00000 0.00000 0.00001 0.00001 2.89736 R4 2.92253 0.00000 -0.00000 -0.00001 -0.00001 2.92251 R5 1.82243 -0.00000 -0.00000 0.00000 -0.00000 1.82243 R6 2.63556 -0.00000 -0.00000 0.00000 -0.00000 2.63555 R7 2.64532 -0.00000 0.00000 -0.00000 0.00000 2.64532 R8 2.63493 -0.00000 0.00000 -0.00000 0.00000 2.63493 R9 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 R10 2.62268 0.00000 -0.00000 -0.00000 -0.00001 2.62267 R11 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R12 2.63252 -0.00000 0.00001 0.00000 0.00001 2.63252 R13 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R14 2.62219 0.00000 -0.00001 -0.00000 -0.00001 2.62219 R15 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R16 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R17 2.63413 -0.00000 -0.00000 -0.00000 -0.00001 2.63412 R18 2.64034 0.00000 -0.00000 0.00000 0.00000 2.64034 R19 2.63301 0.00000 -0.00000 0.00000 0.00000 2.63301 R20 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R21 2.62485 -0.00000 0.00000 -0.00001 -0.00000 2.62484 R22 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R23 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R24 2.04767 -0.00000 -0.00000 -0.00000 -0.00000 2.04767 R25 2.62454 -0.00000 -0.00000 -0.00000 -0.00000 2.62453 R26 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R27 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R28 2.88547 -0.00000 0.00001 -0.00000 0.00001 2.88548 R29 2.06810 0.00000 -0.00000 0.00000 0.00000 2.06810 R30 2.06106 -0.00000 0.00001 -0.00000 0.00000 2.06106 R31 2.88565 -0.00000 0.00002 0.00003 0.00004 2.88569 R32 2.06455 0.00000 -0.00000 -0.00000 -0.00000 2.06455 R33 2.06264 -0.00000 -0.00000 -0.00000 -0.00001 2.06264 R34 2.88308 0.00000 -0.00001 0.00001 -0.00001 2.88307 R35 2.72588 -0.00005 0.00004 -0.00017 -0.00013 2.72575 R36 2.70010 0.00003 -0.00002 0.00009 0.00006 2.70016 R37 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 R38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R39 2.06175 0.00000 -0.00000 0.00000 0.00000 2.06175 R40 2.69528 0.00001 -0.00003 0.00002 -0.00002 2.69526 R41 2.88020 -0.00000 -0.00002 0.00002 0.00000 2.88020 R42 2.07074 0.00000 0.00001 -0.00000 0.00000 2.07075 R43 2.06249 -0.00000 -0.00000 -0.00000 -0.00000 2.06248 R44 2.68889 -0.00001 0.00000 -0.00004 -0.00003 2.68886 R45 2.05920 0.00000 -0.00000 0.00001 0.00000 2.05920 R46 2.07176 0.00000 0.00000 0.00000 0.00001 2.07176 A1 1.88980 -0.00000 -0.00000 -0.00001 -0.00001 1.88979 A2 1.86032 0.00000 -0.00001 0.00001 0.00000 1.86032 A3 1.90082 -0.00000 0.00000 -0.00001 -0.00001 1.90081 A4 1.91312 -0.00000 -0.00000 -0.00001 -0.00002 1.91310 A5 1.96517 -0.00000 0.00001 0.00000 0.00001 1.96518 A6 1.93113 0.00000 0.00000 0.00002 0.00002 1.93115 A7 1.87821 0.00000 -0.00000 -0.00000 -0.00000 1.87821 A8 2.15628 -0.00000 -0.00001 0.00000 -0.00000 2.15628 A9 2.06392 0.00000 0.00000 -0.00000 0.00000 2.06392 A10 2.06298 0.00000 0.00000 -0.00000 0.00000 2.06298 A11 2.10938 -0.00000 -0.00000 0.00000 0.00000 2.10938 A12 2.10310 0.00000 -0.00000 0.00000 0.00000 2.10310 A13 2.07071 -0.00000 0.00000 -0.00001 -0.00000 2.07070 A14 2.10031 0.00000 -0.00000 -0.00000 -0.00000 2.10031 A15 2.08627 -0.00000 0.00000 0.00000 0.00000 2.08628 A16 2.09659 0.00000 0.00000 0.00000 0.00000 2.09660 A17 2.08278 -0.00000 0.00000 -0.00000 0.00000 2.08278 A18 2.10031 0.00000 0.00000 0.00000 0.00000 2.10032 A19 2.10009 0.00000 -0.00000 -0.00000 -0.00000 2.10009 A20 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A21 2.09551 0.00000 -0.00000 -0.00000 -0.00001 2.09550 A22 2.08928 -0.00000 0.00000 -0.00000 0.00000 2.08928 A23 2.11252 -0.00000 -0.00000 -0.00000 -0.00000 2.11251 A24 2.07803 0.00000 -0.00000 -0.00000 -0.00000 2.07803 A25 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A26 2.12268 0.00000 -0.00000 0.00001 0.00001 2.12269 A27 2.09058 -0.00000 -0.00000 -0.00001 -0.00001 2.09057 A28 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06986 A29 2.10388 0.00000 -0.00000 0.00000 -0.00000 2.10388 A30 2.08326 0.00000 -0.00000 0.00000 0.00000 2.08327 A31 2.09604 -0.00000 0.00000 -0.00000 -0.00000 2.09604 A32 2.10250 0.00000 0.00000 0.00000 0.00000 2.10251 A33 2.08538 -0.00000 -0.00000 -0.00000 -0.00000 2.08538 A34 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A35 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A36 2.10115 0.00000 -0.00000 0.00000 0.00000 2.10115 A37 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A38 2.09758 0.00000 -0.00000 0.00000 -0.00000 2.09758 A39 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A40 2.08881 0.00000 -0.00000 0.00000 0.00000 2.08881 A41 2.10981 0.00000 -0.00000 0.00000 0.00000 2.10981 A42 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A43 2.08031 -0.00000 -0.00000 -0.00000 -0.00000 2.08031 A44 1.98475 0.00000 0.00000 0.00000 0.00000 1.98475 A45 1.88408 -0.00000 0.00001 -0.00000 0.00001 1.88409 A46 1.91449 0.00000 -0.00001 0.00001 0.00001 1.91449 A47 1.90423 0.00000 -0.00002 0.00001 -0.00001 1.90423 A48 1.90276 -0.00000 0.00000 -0.00002 -0.00001 1.90274 A49 1.87007 -0.00000 0.00001 -0.00001 0.00001 1.87008 A50 1.98906 -0.00001 -0.00000 -0.00003 -0.00004 1.98903 A51 1.92507 0.00000 -0.00000 -0.00000 -0.00001 1.92506 A52 1.91852 0.00000 -0.00000 0.00002 0.00002 1.91854 A53 1.88080 0.00000 -0.00003 -0.00001 -0.00004 1.88076 A54 1.87970 0.00000 0.00003 0.00002 0.00005 1.87975 A55 1.86602 -0.00000 0.00001 0.00001 0.00002 1.86604 A56 1.95109 0.00000 -0.00000 -0.00000 -0.00000 1.95108 A57 1.93170 -0.00000 0.00004 0.00003 0.00008 1.93178 A58 1.90495 -0.00000 -0.00003 -0.00005 -0.00008 1.90487 A59 1.89348 0.00000 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0.00072 -1.12882 D88 -0.98965 -0.00000 0.00046 0.00013 0.00058 -0.98907 D89 1.12321 0.00000 0.00043 0.00023 0.00065 1.12387 D90 -3.13700 0.00000 0.00045 0.00024 0.00069 -3.13631 D91 -3.09276 0.00000 0.00017 0.00007 0.00024 -3.09252 D92 -0.99261 0.00000 0.00016 0.00005 0.00022 -0.99240 D93 1.10574 0.00000 0.00016 0.00007 0.00023 1.10596 D94 1.05554 0.00000 0.00015 -0.00002 0.00013 1.05568 D95 -3.12750 0.00000 0.00014 -0.00003 0.00011 -3.12739 D96 -1.02915 0.00000 0.00013 -0.00001 0.00012 -1.02903 D97 -0.96272 -0.00000 0.00015 -0.00004 0.00011 -0.96261 D98 1.13743 -0.00000 0.00014 -0.00006 0.00009 1.13751 D99 -3.04741 -0.00000 0.00014 -0.00004 0.00010 -3.04731 D100 2.13243 -0.00000 -0.00043 -0.00002 -0.00045 2.13198 D101 -2.00412 0.00000 -0.00043 0.00004 -0.00040 -2.00451 D102 0.07223 -0.00000 -0.00043 0.00001 -0.00041 0.07181 D103 -2.51555 0.00000 0.00021 0.00005 0.00026 -2.51529 D104 1.61088 0.00000 0.00021 0.00013 0.00034 1.61122 D105 -0.43754 -0.00000 0.00025 0.00007 0.00033 -0.43721 D106 0.28871 0.00000 0.00042 -0.00010 0.00033 0.28904 D107 -1.79278 0.00000 0.00043 -0.00012 0.00031 -1.79247 D108 2.40099 0.00000 0.00041 -0.00011 0.00030 2.40129 D109 -0.54092 -0.00000 -0.00026 0.00014 -0.00012 -0.54104 D110 -2.57878 -0.00000 -0.00025 0.00011 -0.00013 -2.57891 D111 1.53588 0.00000 -0.00028 0.00017 -0.00010 1.53578 D112 1.52384 -0.00000 -0.00022 0.00013 -0.00010 1.52374 D113 -0.51402 -0.00000 -0.00021 0.00011 -0.00011 -0.51413 D114 -2.68255 -0.00000 -0.00024 0.00017 -0.00008 -2.68263 D115 -2.60006 0.00000 -0.00022 0.00015 -0.00008 -2.60013 D116 1.64527 0.00000 -0.00021 0.00012 -0.00009 1.64518 D117 -0.52326 0.00000 -0.00024 0.00019 -0.00005 -0.52332 D118 0.60431 -0.00000 0.00000 -0.00014 -0.00014 0.60417 D119 2.71152 -0.00000 0.00001 -0.00016 -0.00015 2.71137 D120 -1.48023 -0.00000 0.00003 -0.00015 -0.00013 -1.48035 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002547 0.001800 NO RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-1.446838D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092269 -0.157269 0.061757 2 8 0 -0.239442 -0.313600 1.486053 3 1 0 0.289497 0.371711 1.911043 4 6 0 1.409721 -0.191337 -0.275092 5 6 0 2.032072 0.730910 -1.116078 6 6 0 3.398241 0.647778 -1.382301 7 6 0 4.163837 -0.358899 -0.810805 8 6 0 3.553431 -1.286409 0.030489 9 6 0 2.193228 -1.203314 0.291987 10 1 0 1.723925 -1.928162 0.945213 11 1 0 4.139528 -2.079079 0.480898 12 1 0 5.225614 -0.423109 -1.017154 13 1 0 3.860114 1.376724 -2.038093 14 1 0 1.462139 1.527912 -1.574179 15 6 0 -0.792126 -1.358343 -0.585062 16 6 0 -1.497688 -2.289576 0.175194 17 6 0 -2.140104 -3.363252 -0.437904 18 6 0 -2.088537 -3.520497 -1.817018 19 6 0 -1.384313 -2.595587 -2.582986 20 6 0 -0.741134 -1.527531 -1.971053 21 1 0 -0.183788 -0.826226 -2.581119 22 1 0 -1.330967 -2.708730 -3.659503 23 1 0 -2.588503 -4.356023 -2.292496 24 1 0 -2.683141 -4.077807 0.170002 25 1 0 -1.543129 -2.172067 1.248530 26 6 0 -0.768203 1.165094 -0.369771 27 6 0 -2.240606 1.259115 0.023551 28 6 0 -2.870391 2.622617 -0.252284 29 6 0 -4.331777 2.669960 0.183298 30 1 0 -4.773233 3.635219 -0.068596 31 1 0 -4.900533 1.882271 -0.313479 32 1 0 -4.404876 2.532360 1.263143 33 8 0 -2.152702 3.664732 0.440142 34 6 0 -1.688658 4.623712 -0.508158 35 6 0 -2.520061 4.325723 -1.750319 36 8 0 -2.743483 2.924587 -1.643097 37 1 0 -1.998869 4.518179 -2.687723 38 1 0 -3.467478 4.877377 -1.745915 39 1 0 -0.618939 4.479503 -0.697008 40 1 0 -1.849673 5.626269 -0.107973 41 1 0 -2.824848 0.507586 -0.512597 42 1 0 -2.355165 1.049992 1.088689 43 1 0 -0.220124 1.991052 0.094019 44 1 0 -0.680366 1.287305 -1.450002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440389 0.000000 3 H 1.960975 0.964388 0.000000 4 C 1.539675 2.415847 2.520141 0.000000 5 C 2.586306 3.608582 3.511275 1.394675 0.000000 6 C 3.862261 4.731220 4.537248 2.425745 1.394347 7 C 4.349305 4.966535 4.790903 2.810733 2.413565 8 C 3.816682 4.177428 4.115715 2.426532 2.774658 9 C 2.524027 2.852240 2.954021 1.399843 2.397882 10 H 2.686097 2.598871 2.877469 2.145793 3.378540 11 H 4.666598 4.827280 4.782721 3.403959 3.858463 12 H 5.432734 6.012061 5.794077 3.894280 3.397095 13 H 4.731155 5.664200 5.418028 3.401678 2.146841 14 H 2.816435 3.956206 3.854693 2.155503 1.081616 15 C 1.533216 2.384631 3.223900 2.511197 3.552892 16 C 2.556327 2.684403 3.645498 3.613640 4.821817 17 C 3.836876 4.076089 5.036910 4.763277 5.884652 18 C 4.338915 4.961211 5.890905 5.069383 5.961978 19 C 3.822229 4.803673 5.639396 4.348956 4.988896 20 C 2.535934 3.698230 4.442971 3.047601 3.677255 21 H 2.727759 4.099728 4.673175 2.874041 3.079132 22 H 4.678899 5.779690 6.568561 5.030196 5.441522 23 H 5.422474 6.011381 6.950114 6.115580 6.972126 24 H 4.700527 4.676848 5.627256 5.661649 6.856456 25 H 2.751879 2.282524 3.204411 3.868337 5.176939 26 C 1.546528 2.431092 2.636341 2.567532 2.930363 27 C 2.573510 2.935473 3.278953 3.939274 4.453485 28 C 3.942632 4.308721 4.442010 5.122325 5.325302 29 C 5.097198 5.229341 5.442722 6.431325 6.778412 30 H 6.025893 6.210102 6.340401 7.274207 7.472912 31 H 5.236404 5.457649 5.845229 6.642336 7.073246 32 H 5.222645 5.049754 5.208197 6.602592 7.095084 33 O 4.358470 4.536698 4.355672 5.298272 5.342422 34 C 5.072577 5.518528 5.276849 5.730529 5.419161 35 C 5.410639 6.099070 6.077286 6.166305 5.834969 36 O 4.408321 5.152442 5.324289 5.369313 5.281656 37 H 5.749311 6.622845 6.601399 6.294348 5.749953 38 H 6.325138 6.914627 6.912975 7.186254 6.916280 39 H 4.727871 5.280493 4.949863 5.109816 4.610361 40 H 6.047032 6.357343 6.021865 6.670541 6.328409 41 H 2.870349 3.369461 3.948624 4.298427 4.899360 42 H 2.762746 2.548247 2.851414 4.192274 4.920433 43 H 2.152365 2.692500 2.486676 2.748720 2.850383 44 H 2.172111 3.373089 3.616015 2.816959 2.788978 6 7 8 9 10 6 C 0.000000 7 C 1.387857 0.000000 8 C 2.400238 1.393071 0.000000 9 C 2.771613 2.410909 1.387601 0.000000 10 H 3.854364 3.391069 2.143748 1.082753 0.000000 11 H 3.384785 2.151303 1.083837 2.142600 2.464447 12 H 2.149285 1.083547 2.153843 3.393808 4.286944 13 H 1.083859 2.147294 3.386055 3.855435 4.938186 14 H 2.135402 3.382597 3.856017 3.387722 4.284894 15 C 4.713733 5.060772 4.389526 3.115379 2.999491 16 C 5.918105 6.062390 5.151804 3.849217 3.332018 17 C 6.903152 6.993201 6.078569 4.896513 4.347783 18 C 6.904218 7.078159 6.343203 5.305728 4.969941 19 C 5.902023 6.239020 5.738076 4.796113 4.749188 20 C 4.713069 5.174032 4.744217 3.719805 3.839482 21 H 4.054724 4.717441 4.582474 3.747951 4.157962 22 H 6.230345 6.620397 6.284615 5.504589 5.580776 23 H 7.855417 7.985392 7.248595 6.283635 5.913907 24 H 7.856463 7.853239 6.834193 5.661852 4.964288 25 H 6.268168 6.332290 5.314408 3.976659 3.290157 26 C 4.318806 5.180935 4.984636 3.849332 4.184270 27 C 5.843522 6.658153 6.328555 5.078829 5.169691 28 C 6.668783 7.660401 7.525020 6.369789 6.576574 29 C 8.142082 9.074011 8.823418 7.588792 7.641647 30 H 8.799069 9.817081 9.672930 8.489582 8.613483 31 H 8.457896 9.350560 9.034841 7.759438 7.745137 32 H 8.452139 9.278118 8.912748 7.644173 7.586800 33 O 6.575430 7.592967 7.565816 6.527399 6.823768 34 C 6.515268 7.692184 7.918280 7.047234 7.528948 35 C 6.977751 8.216013 8.458996 7.546944 8.024238 36 O 6.555352 7.693182 7.757867 6.719764 7.085637 37 H 6.768524 8.080077 8.479974 7.693363 8.283280 38 H 8.072163 9.302149 9.510049 8.554031 8.972636 39 H 5.593699 6.804266 7.154276 6.417227 7.017412 40 H 7.345059 8.513432 8.774841 7.946586 8.423137 41 H 6.285131 7.048506 6.647992 5.362427 5.361848 42 H 6.274492 6.934727 6.441278 5.138093 5.052619 43 H 4.132369 5.055699 4.998551 4.008421 4.456916 44 H 4.128996 5.156051 5.171159 4.182732 4.675136 11 12 13 14 15 11 H 0.000000 12 H 2.483139 0.000000 13 H 4.285553 2.479174 0.000000 14 H 4.939851 4.275570 2.447111 0.000000 15 C 5.096757 6.105289 5.588848 3.793486 0.000000 16 C 5.649422 7.078714 6.859041 5.137519 1.393916 17 C 6.475112 7.951967 7.812208 6.179868 2.420405 18 C 6.793151 7.983132 7.708313 6.176788 2.805941 19 C 6.337743 7.131804 6.601528 5.111089 2.423461 20 C 5.489729 6.142618 5.441569 3.787830 1.397210 21 H 5.443955 5.645363 4.636918 3.043842 2.153478 22 H 6.889535 7.429322 6.802001 5.486270 3.400895 23 H 7.625128 8.840516 8.632135 7.179441 3.889523 24 H 7.116205 8.792870 8.800101 7.186766 3.397285 25 H 5.735023 7.349017 7.251954 5.539781 2.142011 26 C 5.944251 6.234367 4.924368 2.560598 2.532718 27 C 7.215179 7.723819 6.440729 4.041698 3.052800 28 C 8.472453 8.683707 7.073970 4.660108 4.503106 29 C 9.716221 10.116911 8.585692 6.161369 5.417263 30 H 10.601531 10.832670 9.138621 6.751844 6.407154 31 H 9.901819 10.409072 8.943087 6.496040 5.239690 32 H 9.740848 10.328644 8.974615 6.594026 5.621868 33 O 8.519694 8.560006 6.894243 4.657314 5.304102 34 C 8.937191 8.575350 6.608517 4.543996 6.049352 35 C 9.505259 9.115066 7.034631 4.869979 6.054106 36 O 8.770625 8.666336 6.794070 4.432010 4.823974 37 H 9.552166 8.910683 6.679703 4.707468 6.356959 38 H 10.545971 10.207648 8.126102 5.962343 6.883988 39 H 8.188130 7.635241 5.611387 3.716478 5.841487 40 H 9.776998 9.353143 7.374664 5.469405 7.080313 41 H 7.495358 8.119773 6.911675 4.532801 2.760236 42 H 7.234744 8.004549 6.965142 4.678791 3.323343 43 H 5.976806 6.059616 4.644528 2.414000 3.465081 44 H 6.188076 6.163884 4.579279 2.159546 2.785689 16 17 18 19 20 16 C 0.000000 17 C 1.393329 0.000000 18 C 2.415196 1.389007 0.000000 19 C 2.777419 2.400398 1.392156 0.000000 20 C 2.399888 2.770837 2.410629 1.388843 0.000000 21 H 3.385998 3.854483 3.386888 2.138200 1.083809 22 H 3.861138 3.385529 2.151192 1.083760 2.143361 23 H 3.398466 2.150853 1.083581 2.152578 3.393591 24 H 2.145482 1.083987 2.147649 3.385687 3.854791 25 H 1.080705 2.149269 3.393127 3.858122 3.379990 26 C 3.572658 4.732090 5.078639 4.406885 3.132901 27 C 3.628792 4.646430 5.124012 4.731384 3.740623 28 C 5.118270 6.033108 6.387294 5.905103 4.971080 29 C 5.712191 6.448951 6.881507 6.638212 5.928987 30 H 6.774351 7.486545 7.840207 7.525283 6.821375 31 H 5.405780 5.928825 6.273583 6.129084 5.628046 32 H 5.734671 6.540719 7.175646 7.086068 6.353405 33 O 5.996085 7.082633 7.531693 6.994378 5.896269 34 C 6.949604 8.000020 8.258399 7.517700 6.393407 35 C 6.965274 7.809427 7.858360 7.063129 6.121593 36 O 5.660891 6.430667 6.480610 5.762209 4.892680 37 H 7.402230 8.197475 8.086190 7.141030 6.216601 38 H 7.676975 8.448715 8.510629 7.802913 6.964660 39 H 6.881379 7.993115 8.210611 7.362038 6.141871 40 H 7.928725 9.000261 9.308126 8.598905 7.475078 41 H 3.171518 3.931646 4.297571 3.998917 3.257401 42 H 3.566855 4.674768 5.422508 5.264409 4.314017 43 H 4.467946 5.712954 6.125374 5.436815 4.112956 44 H 4.012899 4.978239 5.023207 4.105611 2.863301 21 22 23 24 25 21 H 0.000000 22 H 2.454130 0.000000 23 H 4.280819 2.482675 0.000000 24 H 4.938441 4.285773 2.479971 0.000000 25 H 4.280806 4.941842 4.289677 2.468744 0.000000 26 C 3.032649 5.113273 6.123161 5.607705 3.788938 27 C 3.919624 5.489638 6.083985 5.357240 3.709455 28 C 4.953365 6.511699 7.276217 6.716329 5.196447 29 C 6.088607 7.259634 7.650686 6.946261 5.688278 30 H 6.876065 8.061606 8.577804 7.994760 6.774435 31 H 5.892862 6.709319 6.941059 6.377548 5.490874 32 H 6.623899 7.819871 7.961884 6.917633 5.506492 33 O 5.759631 7.622556 8.484677 7.765389 5.923960 34 C 6.021929 7.988968 9.199413 8.784380 7.020665 35 C 5.717603 7.385287 8.698928 8.621691 7.222796 36 O 4.636865 6.147792 7.311157 7.233567 5.981491 37 H 5.645224 7.322476 8.902546 9.084371 7.775679 38 H 6.634099 8.110210 9.291233 9.191368 7.897119 39 H 5.647123 7.807308 9.191913 8.845349 6.991611 40 H 7.108187 9.074945 10.245202 9.743769 7.921371 41 H 3.610129 4.741243 5.184456 4.638087 3.453246 42 H 4.658601 6.141848 6.380584 5.219759 3.326652 43 H 3.885195 6.116441 7.182620 6.550060 4.518274 44 H 2.448066 4.612317 6.016471 5.951466 4.471430 26 27 28 29 30 26 C 0.000000 27 C 1.526929 0.000000 28 C 2.560736 1.527040 0.000000 29 C 3.907629 2.527647 1.525655 0.000000 30 H 4.715134 3.473984 2.163311 1.090898 0.000000 31 H 4.194480 2.752658 2.161789 1.091204 1.774542 32 H 4.214405 2.800323 2.158543 1.091029 1.767913 33 O 2.970015 2.443005 1.442406 2.409130 2.669619 34 C 3.581679 3.450779 2.338022 3.358769 3.268782 35 C 3.868397 3.553702 2.295085 3.124539 2.895129 36 O 2.935797 2.409232 1.428864 2.433769 2.665321 37 H 4.258007 4.246286 3.206879 4.135352 3.916190 38 H 4.791753 4.210469 2.769727 3.056397 2.461981 39 H 3.333867 3.676943 2.952091 4.223097 4.285543 40 H 4.597847 4.386589 3.175629 3.871103 3.537377 41 H 2.163910 1.092515 2.131477 2.725980 3.711527 42 H 2.158426 1.091502 2.129980 2.711278 3.724213 43 H 1.094394 2.150127 2.746400 4.168282 4.843607 44 H 1.090665 2.146277 2.830865 4.232282 4.916559 31 32 33 34 35 31 H 0.000000 32 H 1.775959 0.000000 33 O 3.360906 2.651770 0.000000 34 C 4.227238 3.858639 1.426271 0.000000 35 C 3.701570 3.981160 2.317322 1.524137 0.000000 36 O 2.739922 3.370505 2.288388 2.299515 1.422883 37 H 4.583089 5.034053 3.245855 2.204059 1.089682 38 H 3.616100 3.928390 2.824533 2.181877 1.096330 39 H 5.022425 4.686883 2.075907 1.095792 2.178848 40 H 4.833994 4.240435 2.059097 1.091419 2.199578 41 H 2.497574 3.122411 3.365571 4.270063 4.025298 42 H 3.022857 2.535580 2.701569 3.970595 4.337923 43 H 4.699374 4.378585 2.579896 3.074102 3.760583 44 H 4.410837 4.773185 3.375290 3.610448 3.564640 36 37 38 39 40 36 O 0.000000 37 H 2.045784 0.000000 38 H 2.085217 1.781247 0.000000 39 H 2.797594 2.422529 3.061484 0.000000 40 H 3.233356 2.811625 2.420947 1.782342 0.000000 41 H 2.669559 4.636624 4.585752 4.547105 5.226433 42 H 3.335799 5.139705 4.890920 4.238483 4.757083 43 H 3.202561 4.157931 4.718213 2.641432 3.988863 44 H 2.640915 3.702560 4.554577 3.280381 4.689876 41 42 43 44 41 H 0.000000 42 H 1.754686 0.000000 43 H 3.058307 2.536407 0.000000 44 H 2.466880 3.050610 1.758148 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.776287 -0.049069 -0.636005 2 8 0 0.769843 0.076588 -2.070887 3 1 0 0.596903 -0.797589 -2.439602 4 6 0 1.800228 -1.132462 -0.250771 5 6 0 1.534768 -2.154797 0.659986 6 6 0 2.504505 -3.108358 0.967453 7 6 0 3.755123 -3.054861 0.368088 8 6 0 4.032418 -2.038038 -0.542859 9 6 0 3.066737 -1.088638 -0.845409 10 1 0 3.288626 -0.299528 -1.552815 11 1 0 5.006103 -1.983381 -1.015778 12 1 0 4.508486 -3.796259 0.606514 13 1 0 2.274681 -3.894435 1.677392 14 1 0 0.568651 -2.223958 1.141367 15 6 0 1.227595 1.306597 -0.079907 16 6 0 1.446344 2.402232 -0.913414 17 6 0 1.839340 3.628845 -0.382056 18 6 0 2.017157 3.778610 0.987357 19 6 0 1.802376 2.688494 1.826175 20 6 0 1.414125 1.465082 1.295697 21 1 0 1.267254 0.622782 1.961732 22 1 0 1.942620 2.789256 2.896088 23 1 0 2.322924 4.733082 1.399228 24 1 0 2.005647 4.469271 -1.046174 25 1 0 1.308104 2.292861 -1.979646 26 6 0 -0.654668 -0.386316 -0.156025 27 6 0 -1.705118 0.631931 -0.593335 28 6 0 -3.139374 0.223396 -0.264911 29 6 0 -4.148301 1.261514 -0.746571 30 1 0 -5.159696 0.972498 -0.457416 31 1 0 -3.923478 2.237393 -0.313164 32 1 0 -4.113451 1.340480 -1.834180 33 8 0 -3.460443 -1.043776 -0.874605 34 6 0 -3.856035 -1.964956 0.139882 35 6 0 -4.158348 -1.068671 1.334986 36 8 0 -3.256253 0.014972 1.143830 37 1 0 -3.941057 -1.528620 2.298644 38 1 0 -5.198273 -0.721606 1.328606 39 1 0 -3.037707 -2.660708 0.356742 40 1 0 -4.722356 -2.529019 -0.210142 41 1 0 -1.516931 1.598036 -0.119187 42 1 0 -1.643695 0.789998 -1.671582 43 1 0 -0.921257 -1.369855 -0.555123 44 1 0 -0.668224 -0.466179 0.931628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541225 0.2049216 0.1537489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.0810327300 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.89D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000018 0.000006 -0.000009 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -963.212037760 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004930 -0.000004449 0.000002293 2 8 0.000002352 0.000000027 -0.000000133 3 1 -0.000000832 0.000000156 0.000000611 4 6 0.000001972 -0.000000207 0.000001229 5 6 0.000002107 -0.000001107 -0.000001232 6 6 -0.000004318 0.000001237 -0.000000628 7 6 0.000000465 -0.000005071 0.000002559 8 6 0.000004249 0.000001157 -0.000001468 9 6 -0.000004159 0.000002075 0.000000351 10 1 0.000000390 -0.000000007 0.000000333 11 1 -0.000000921 -0.000000634 0.000000067 12 1 -0.000000280 0.000000062 0.000000588 13 1 0.000000102 -0.000000184 0.000000866 14 1 0.000000119 0.000000875 0.000000595 15 6 0.000002469 0.000001079 -0.000000469 16 6 -0.000000433 0.000001417 0.000000408 17 6 -0.000000477 -0.000001675 -0.000001401 18 6 -0.000000972 0.000000277 0.000001179 19 6 0.000000989 0.000001144 -0.000000264 20 6 -0.000001348 -0.000001126 -0.000001583 21 1 0.000000320 -0.000000505 0.000000289 22 1 -0.000000504 0.000000068 -0.000000006 23 1 0.000000209 0.000000207 -0.000000549 24 1 -0.000000743 0.000000628 -0.000000707 25 1 -0.000000000 -0.000000801 -0.000000825 26 6 -0.000001186 0.000001823 0.000001400 27 6 0.000001510 0.000005767 -0.000003023 28 6 0.000018194 0.000015226 0.000044775 29 6 -0.000004679 -0.000003449 -0.000004202 30 1 0.000001911 0.000000997 -0.000000736 31 1 -0.000000208 0.000001375 0.000000858 32 1 0.000000360 0.000000662 0.000000011 33 8 -0.000017814 -0.000027020 -0.000004970 34 6 0.000003864 0.000016887 -0.000013518 35 6 0.000002020 -0.000006709 0.000002988 36 8 -0.000000907 0.000003293 -0.000024533 37 1 0.000000900 0.000001581 0.000001150 38 1 -0.000000025 0.000000990 0.000000179 39 1 -0.000000632 -0.000001692 0.000000402 40 1 0.000001239 -0.000002718 0.000001622 41 1 -0.000000004 0.000000356 -0.000001937 42 1 -0.000002463 -0.000001810 -0.000001521 43 1 0.000002300 -0.000001305 -0.000001431 44 1 -0.000000207 0.000001101 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044775 RMS 0.000006246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025164 RMS 0.000002578 Search for a local minimum. Step number 23 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.88D-08 DEPred=-1.45D-08 R= 1.99D+00 Trust test= 1.99D+00 RLast= 2.36D-03 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00153 0.00208 0.00231 0.00266 0.00343 Eigenvalues --- 0.00424 0.00450 0.00627 0.00683 0.01814 Eigenvalues --- 0.01832 0.02669 0.02802 0.02806 0.02821 Eigenvalues --- 0.02822 0.02828 0.02844 0.02846 0.02858 Eigenvalues --- 0.02863 0.02865 0.02865 0.02867 0.02870 Eigenvalues --- 0.02874 0.02880 0.03547 0.03819 0.04626 Eigenvalues --- 0.04769 0.04831 0.05060 0.05336 0.05457 Eigenvalues --- 0.05554 0.05623 0.05684 0.06173 0.08423 Eigenvalues --- 0.08666 0.08821 0.09088 0.09616 0.09788 Eigenvalues --- 0.10379 0.11025 0.11310 0.12051 0.12335 Eigenvalues --- 0.12740 0.14231 0.15852 0.15966 0.15982 Eigenvalues --- 0.15994 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16033 0.16050 0.16076 Eigenvalues --- 0.16338 0.18283 0.18772 0.20166 0.21110 Eigenvalues --- 0.22000 0.22002 0.22007 0.22035 0.22546 Eigenvalues --- 0.23238 0.23800 0.23899 0.25390 0.26125 Eigenvalues --- 0.27096 0.28493 0.28828 0.29432 0.30148 Eigenvalues --- 0.30976 0.31626 0.31805 0.31891 0.32000 Eigenvalues --- 0.32045 0.32091 0.32166 0.32223 0.32311 Eigenvalues --- 0.32435 0.32509 0.32941 0.33154 0.33192 Eigenvalues --- 0.33212 0.33232 0.33296 0.33340 0.33350 Eigenvalues --- 0.33379 0.33676 0.34470 0.38543 0.40347 Eigenvalues --- 0.42019 0.42980 0.46055 0.50289 0.50301 Eigenvalues --- 0.50557 0.50907 0.53442 0.55871 0.55916 Eigenvalues --- 0.56476 0.56604 0.56713 0.57021 0.57120 Eigenvalues --- 0.59775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.75989291D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64652 -0.72989 0.08337 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017675 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R2 2.90956 0.00000 0.00000 0.00000 0.00001 2.90957 R3 2.89736 0.00000 0.00001 -0.00001 0.00000 2.89736 R4 2.92251 0.00000 -0.00001 0.00001 0.00000 2.92251 R5 1.82243 0.00000 0.00000 -0.00000 -0.00000 1.82243 R6 2.63555 -0.00000 -0.00000 0.00000 -0.00000 2.63555 R7 2.64532 -0.00000 -0.00000 -0.00000 -0.00000 2.64532 R8 2.63493 -0.00000 0.00000 -0.00001 -0.00000 2.63493 R9 2.04396 0.00000 -0.00000 0.00000 0.00000 2.04396 R10 2.62267 0.00000 -0.00000 0.00001 0.00000 2.62267 R11 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R12 2.63252 -0.00000 0.00000 -0.00001 -0.00000 2.63252 R13 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R14 2.62219 0.00000 -0.00000 0.00001 0.00000 2.62219 R15 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04815 R16 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R17 2.63412 0.00000 -0.00000 -0.00000 -0.00000 2.63412 R18 2.64034 0.00000 0.00000 0.00000 0.00000 2.64035 R19 2.63301 0.00000 0.00000 0.00000 0.00000 2.63301 R20 2.04224 -0.00000 -0.00000 0.00000 -0.00000 2.04224 R21 2.62484 -0.00000 -0.00000 -0.00000 -0.00000 2.62484 R22 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R23 2.63079 0.00000 0.00000 0.00000 0.00000 2.63080 R24 2.04767 -0.00000 -0.00000 0.00000 -0.00000 2.04767 R25 2.62453 -0.00000 -0.00000 -0.00000 -0.00000 2.62453 R26 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04801 R27 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R28 2.88548 -0.00000 0.00000 0.00000 0.00001 2.88548 R29 2.06810 -0.00000 0.00000 -0.00000 0.00000 2.06811 R30 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R31 2.88569 -0.00000 0.00002 -0.00001 0.00001 2.88570 R32 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R33 2.06264 -0.00000 -0.00000 0.00000 -0.00000 2.06264 R34 2.88307 0.00000 -0.00000 0.00001 0.00001 2.88308 R35 2.72575 -0.00003 -0.00009 -0.00004 -0.00013 2.72562 R36 2.70016 0.00002 0.00005 0.00005 0.00009 2.70025 R37 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 R38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R39 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R40 2.69526 0.00001 -0.00000 0.00003 0.00003 2.69529 R41 2.88020 -0.00000 0.00000 -0.00001 -0.00001 2.88019 R42 2.07075 -0.00000 0.00000 -0.00000 -0.00000 2.07074 R43 2.06248 -0.00000 -0.00000 -0.00001 -0.00001 2.06248 R44 2.68886 -0.00000 -0.00002 -0.00000 -0.00002 2.68884 R45 2.05920 -0.00000 0.00000 -0.00000 0.00000 2.05920 R46 2.07176 0.00000 0.00000 0.00000 0.00001 2.07177 A1 1.88979 0.00000 -0.00001 0.00001 0.00000 1.88979 A2 1.86032 0.00000 0.00000 -0.00000 0.00000 1.86032 A3 1.90081 0.00000 -0.00000 0.00001 0.00000 1.90081 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-0.00001 0.00036 -1.12847 D88 -0.98907 -0.00000 0.00028 -0.00003 0.00025 -0.98881 D89 1.12387 0.00000 0.00033 0.00000 0.00034 1.12420 D90 -3.13631 0.00000 0.00035 0.00000 0.00035 -3.13596 D91 -3.09252 0.00000 0.00012 0.00004 0.00015 -3.09237 D92 -0.99240 0.00000 0.00011 0.00004 0.00015 -0.99225 D93 1.10596 0.00000 0.00011 0.00005 0.00016 1.10613 D94 1.05568 -0.00000 0.00005 0.00000 0.00005 1.05573 D95 -3.12739 -0.00000 0.00004 0.00001 0.00005 -3.12734 D96 -1.02903 0.00000 0.00005 0.00002 0.00007 -1.02896 D97 -0.96261 -0.00000 0.00004 0.00000 0.00004 -0.96257 D98 1.13751 -0.00000 0.00003 0.00001 0.00004 1.13755 D99 -3.04731 -0.00000 0.00003 0.00002 0.00005 -3.04726 D100 2.13198 -0.00000 -0.00020 0.00000 -0.00020 2.13178 D101 -2.00451 0.00000 -0.00016 0.00003 -0.00013 -2.00465 D102 0.07181 0.00000 -0.00018 0.00001 -0.00016 0.07165 D103 -2.51529 -0.00000 0.00012 -0.00005 0.00007 -2.51522 D104 1.61122 -0.00000 0.00018 -0.00004 0.00014 1.61136 D105 -0.43721 -0.00000 0.00016 -0.00004 0.00012 -0.43710 D106 0.28904 -0.00000 0.00012 0.00002 0.00014 0.28918 D107 -1.79247 0.00000 0.00011 0.00003 0.00014 -1.79232 D108 2.40129 0.00000 0.00011 0.00004 0.00014 2.40143 D109 -0.54104 -0.00000 -0.00002 -0.00004 -0.00007 -0.54111 D110 -2.57891 -0.00000 -0.00003 -0.00005 -0.00008 -2.57900 D111 1.53578 0.00000 -0.00001 -0.00005 -0.00005 1.53572 D112 1.52374 -0.00000 -0.00001 -0.00007 -0.00008 1.52366 D113 -0.51413 -0.00000 -0.00002 -0.00008 -0.00010 -0.51423 D114 -2.68263 -0.00000 0.00000 -0.00007 -0.00007 -2.68269 D115 -2.60013 0.00000 -0.00000 -0.00004 -0.00004 -2.60017 D116 1.64518 0.00000 -0.00001 -0.00004 -0.00005 1.64513 D117 -0.52332 0.00000 0.00002 -0.00004 -0.00002 -0.52334 D118 0.60417 -0.00000 -0.00009 0.00005 -0.00004 0.60413 D119 2.71137 -0.00000 -0.00010 0.00005 -0.00005 2.71133 D120 -1.48035 -0.00000 -0.00009 0.00005 -0.00003 -1.48039 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000898 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-5.600548D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4404 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5397 -DE/DX = 0.0 ! ! R3 R(1,15) 1.5332 -DE/DX = 0.0 ! ! R4 R(1,26) 1.5465 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9644 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3947 -DE/DX = 0.0 ! ! R7 R(4,9) 1.3998 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R9 R(5,14) 1.0816 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3879 -DE/DX = 0.0 ! ! R11 R(6,13) 1.0839 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3931 -DE/DX = 0.0 ! ! R13 R(7,12) 1.0835 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3876 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0838 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0828 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3939 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3972 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3933 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0807 -DE/DX = 0.0 ! ! R21 R(17,18) 1.389 -DE/DX = 0.0 ! ! R22 R(17,24) 1.084 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3922 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0836 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3888 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0838 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0838 -DE/DX = 0.0 ! ! R28 R(26,27) 1.5269 -DE/DX = 0.0 ! ! R29 R(26,43) 1.0944 -DE/DX = 0.0 ! ! R30 R(26,44) 1.0907 -DE/DX = 0.0 ! ! R31 R(27,28) 1.527 -DE/DX = 0.0 ! ! R32 R(27,41) 1.0925 -DE/DX = 0.0 ! ! R33 R(27,42) 1.0915 -DE/DX = 0.0 ! ! R34 R(28,29) 1.5257 -DE/DX = 0.0 ! ! R35 R(28,33) 1.4424 -DE/DX = 0.0 ! ! R36 R(28,36) 1.4289 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0909 -DE/DX = 0.0 ! ! R38 R(29,31) 1.0912 -DE/DX = 0.0 ! ! R39 R(29,32) 1.091 -DE/DX = 0.0 ! ! R40 R(33,34) 1.4263 -DE/DX = 0.0 ! ! R41 R(34,35) 1.5241 -DE/DX = 0.0 ! ! R42 R(34,39) 1.0958 -DE/DX = 0.0 ! ! R43 R(34,40) 1.0914 -DE/DX = 0.0 ! ! R44 R(35,36) 1.4229 -DE/DX = 0.0 ! ! R45 R(35,37) 1.0897 -DE/DX = 0.0 ! ! R46 R(35,38) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.2768 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.5885 -DE/DX = 0.0 ! ! A3 A(2,1,26) 108.9084 -DE/DX = 0.0 ! ! A4 A(4,1,15) 109.6127 -DE/DX = 0.0 ! ! A5 A(4,1,26) 112.5967 -DE/DX = 0.0 ! ! A6 A(15,1,26) 110.6466 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6134 -DE/DX = 0.0 ! ! A8 A(1,4,5) 123.5458 -DE/DX = 0.0 ! ! A9 A(1,4,9) 118.2539 -DE/DX = 0.0 ! ! A10 A(5,4,9) 118.2003 -DE/DX = 0.0 ! ! A11 A(4,5,6) 120.8587 -DE/DX = 0.0 ! ! A12 A(4,5,14) 120.4986 -DE/DX = 0.0 ! ! A13 A(6,5,14) 118.6426 -DE/DX = 0.0 ! ! A14 A(5,6,7) 120.339 -DE/DX = 0.0 ! ! A15 A(5,6,13) 119.5348 -DE/DX = 0.0 ! ! A16 A(7,6,13) 120.1262 -DE/DX = 0.0 ! ! A17 A(6,7,8) 119.3344 -DE/DX = 0.0 ! ! A18 A(6,7,12) 120.3393 -DE/DX = 0.0 ! ! A19 A(8,7,12) 120.3263 -DE/DX = 0.0 ! ! A20 A(7,8,9) 120.2292 -DE/DX = 0.0 ! ! A21 A(7,8,11) 120.0634 -DE/DX = 0.0 ! ! A22 A(9,8,11) 119.707 -DE/DX = 0.0 ! ! A23 A(4,9,8) 121.0381 -DE/DX = 0.0 ! ! A24 A(4,9,10) 119.0622 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.8996 -DE/DX = 0.0 ! ! A26 A(1,15,16) 121.6213 -DE/DX = 0.0 ! ! A27 A(1,15,20) 119.7807 -DE/DX = 0.0 ! ! A28 A(16,15,20) 118.5944 -DE/DX = 0.0 ! ! A29 A(15,16,17) 120.5433 -DE/DX = 0.0 ! ! A30 A(15,16,25) 119.3624 -DE/DX = 0.0 ! ! A31 A(17,16,25) 120.0943 -DE/DX = 0.0 ! ! A32 A(16,17,18) 120.4647 -DE/DX = 0.0 ! ! A33 A(16,17,24) 119.4834 -DE/DX = 0.0 ! ! A34 A(18,17,24) 120.0519 -DE/DX = 0.0 ! ! A35 A(17,18,19) 119.3309 -DE/DX = 0.0 ! ! A36 A(17,18,23) 120.387 -DE/DX = 0.0 ! ! A37 A(19,18,23) 120.2818 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.1826 -DE/DX = 0.0 ! ! A39 A(18,19,22) 120.1368 -DE/DX = 0.0 ! ! A40 A(20,19,22) 119.6798 -DE/DX = 0.0 ! ! A41 A(15,20,19) 120.8831 -DE/DX = 0.0 ! ! A42 A(15,20,21) 119.9196 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.193 -DE/DX = 0.0 ! ! A44 A(1,26,27) 113.7178 -DE/DX = 0.0 ! ! A45 A(1,26,43) 107.9502 -DE/DX = 0.0 ! ! A46 A(1,26,44) 109.6924 -DE/DX = 0.0 ! ! A47 A(27,26,43) 109.1042 -DE/DX = 0.0 ! ! A48 A(27,26,44) 109.0193 -DE/DX = 0.0 ! ! A49 A(43,26,44) 107.1475 -DE/DX = 0.0 ! ! A50 A(26,27,28) 113.9629 -DE/DX = 0.0 ! ! A51 A(26,27,41) 110.298 -DE/DX = 0.0 ! ! A52 A(26,27,42) 109.9243 -DE/DX = 0.0 ! ! A53 A(28,27,41) 107.7596 -DE/DX = 0.0 ! ! A54 A(28,27,42) 107.7015 -DE/DX = 0.0 ! ! A55 A(41,27,42) 106.9162 -DE/DX = 0.0 ! ! A56 A(27,28,29) 111.7887 -DE/DX = 0.0 ! ! A57 A(27,28,33) 110.6826 -DE/DX = 0.0 ! ! A58 A(27,28,36) 109.1411 -DE/DX = 0.0 ! ! A59 A(29,28,33) 108.4893 -DE/DX = 0.0 ! ! A60 A(29,28,36) 110.8805 -DE/DX = 0.0 ! ! A61 A(33,28,36) 105.6872 -DE/DX = 0.0 ! ! A62 A(28,29,30) 110.4359 -DE/DX = 0.0 ! ! A63 A(28,29,31) 110.2969 -DE/DX = 0.0 ! ! A64 A(28,29,32) 110.0501 -DE/DX = 0.0 ! ! A65 A(30,29,31) 108.8247 -DE/DX = 0.0 ! ! A66 A(30,29,32) 108.2413 -DE/DX = 0.0 ! ! A67 A(31,29,32) 108.9431 -DE/DX = 0.0 ! ! A68 A(28,33,34) 109.1768 -DE/DX = 0.0 ! ! A69 A(33,34,35) 103.4701 -DE/DX = 0.0 ! ! A70 A(33,34,39) 110.1034 -DE/DX = 0.0 ! ! A71 A(33,34,40) 109.0163 -DE/DX = 0.0 ! ! A72 A(35,34,39) 111.4891 -DE/DX = 0.0 ! ! A73 A(35,34,40) 113.45 -DE/DX = 0.0 ! ! A74 A(39,34,40) 109.1533 -DE/DX = 0.0 ! ! A75 A(34,35,36) 102.519 -DE/DX = 0.0 ! ! A76 A(34,35,37) 113.9328 -DE/DX = 0.0 ! ! A77 A(34,35,38) 111.6999 -DE/DX = 0.0 ! ! A78 A(36,35,37) 108.2911 -DE/DX = 0.0 ! ! A79 A(36,35,38) 111.0693 -DE/DX = 0.0 ! ! A80 A(37,35,38) 109.1424 -DE/DX = 0.0 ! ! A81 A(28,36,35) 107.1816 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 55.1005 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 172.9552 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -67.6422 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -133.0586 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 47.0126 -DE/DX = 0.0 ! ! D6 D(15,1,4,5) 111.0373 -DE/DX = 0.0 ! ! D7 D(15,1,4,9) -68.8916 -DE/DX = 0.0 ! ! D8 D(26,1,4,5) -12.5873 -DE/DX = 0.0 ! ! D9 D(26,1,4,9) 167.4838 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 4.8002 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) -175.8939 -DE/DX = 0.0 ! ! D12 D(4,1,15,16) 121.7707 -DE/DX = 0.0 ! ! D13 D(4,1,15,20) -58.9234 -DE/DX = 0.0 ! ! D14 D(26,1,15,16) -113.467 -DE/DX = 0.0 ! ! D15 D(26,1,15,20) 65.8389 -DE/DX = 0.0 ! ! D16 D(2,1,26,27) -56.591 -DE/DX = 0.0 ! ! D17 D(2,1,26,43) 64.6139 -DE/DX = 0.0 ! ! D18 D(2,1,26,44) -178.9554 -DE/DX = 0.0 ! ! D19 D(4,1,26,27) -176.6985 -DE/DX = 0.0 ! ! D20 D(4,1,26,43) -55.4936 -DE/DX = 0.0 ! ! D21 D(4,1,26,44) 60.9371 -DE/DX = 0.0 ! ! D22 D(15,1,26,27) 60.2531 -DE/DX = 0.0 ! ! D23 D(15,1,26,43) -178.5421 -DE/DX = 0.0 ! ! D24 D(15,1,26,44) -62.1114 -DE/DX = 0.0 ! ! D25 D(1,4,5,6) 179.9584 -DE/DX = 0.0 ! ! D26 D(1,4,5,14) 0.0685 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) -0.1126 -DE/DX = 0.0 ! ! D28 D(9,4,5,14) 179.9975 -DE/DX = 0.0 ! ! D29 D(1,4,9,8) -179.8287 -DE/DX = 0.0 ! ! D30 D(1,4,9,10) 0.0727 -DE/DX = 0.0 ! ! D31 D(5,4,9,8) 0.2386 -DE/DX = 0.0 ! ! D32 D(5,4,9,10) -179.86 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.0375 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9187 -DE/DX = 0.0 ! ! D35 D(14,5,6,7) 179.8545 -DE/DX = 0.0 ! ! D36 D(14,5,6,13) -0.0268 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.0655 -DE/DX = 0.0 ! ! D38 D(5,6,7,12) -179.9587 -DE/DX = 0.0 ! ! D39 D(13,6,7,8) 179.946 -DE/DX = 0.0 ! ! D40 D(13,6,7,12) -0.0782 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 0.0592 -DE/DX = 0.0 ! ! D42 D(6,7,8,11) 179.8273 -DE/DX = 0.0 ! ! D43 D(12,7,8,9) -179.9166 -DE/DX = 0.0 ! ! D44 D(12,7,8,11) -0.1486 -DE/DX = 0.0 ! ! D45 D(7,8,9,4) -0.2147 -DE/DX = 0.0 ! ! D46 D(7,8,9,10) 179.8847 -DE/DX = 0.0 ! ! D47 D(11,8,9,4) -179.9836 -DE/DX = 0.0 ! ! D48 D(11,8,9,10) 0.1158 -DE/DX = 0.0 ! ! D49 D(1,15,16,17) 179.1532 -DE/DX = 0.0 ! ! D50 D(1,15,16,25) -0.8371 -DE/DX = 0.0 ! ! D51 D(20,15,16,17) -0.1607 -DE/DX = 0.0 ! ! D52 D(20,15,16,25) 179.849 -DE/DX = 0.0 ! ! D53 D(1,15,20,19) -178.9916 -DE/DX = 0.0 ! ! D54 D(1,15,20,21) 1.7657 -DE/DX = 0.0 ! ! D55 D(16,15,20,19) 0.3352 -DE/DX = 0.0 ! ! D56 D(16,15,20,21) -178.9075 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0958 -DE/DX = 0.0 ! ! D58 D(15,16,17,24) 179.9408 -DE/DX = 0.0 ! ! D59 D(25,16,17,18) 179.8943 -DE/DX = 0.0 ! ! D60 D(25,16,17,24) -0.069 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1813 -DE/DX = 0.0 ! ! D62 D(16,17,18,23) 179.9928 -DE/DX = 0.0 ! ! D63 D(24,17,18,19) -179.8556 -DE/DX = 0.0 ! ! D64 D(24,17,18,23) -0.044 -DE/DX = 0.0 ! ! D65 D(17,18,19,20) -0.0081 -DE/DX = 0.0 ! ! D66 D(17,18,19,22) 179.6615 -DE/DX = 0.0 ! ! D67 D(23,18,19,20) -179.8199 -DE/DX = 0.0 ! ! D68 D(23,18,19,22) -0.1503 -DE/DX = 0.0 ! ! D69 D(18,19,20,15) -0.2535 -DE/DX = 0.0 ! ! D70 D(18,19,20,21) 178.9946 -DE/DX = 0.0 ! ! D71 D(22,19,20,15) -179.9246 -DE/DX = 0.0 ! ! D72 D(22,19,20,21) -0.6765 -DE/DX = 0.0 ! ! D73 D(1,26,27,28) 173.2194 -DE/DX = 0.0 ! ! D74 D(1,26,27,41) -65.4292 -DE/DX = 0.0 ! ! D75 D(1,26,27,42) 52.2202 -DE/DX = 0.0 ! ! D76 D(43,26,27,28) 52.6612 -DE/DX = 0.0 ! ! D77 D(43,26,27,41) 174.0127 -DE/DX = 0.0 ! ! D78 D(43,26,27,42) -68.3379 -DE/DX = 0.0 ! ! D79 D(44,26,27,28) -64.0457 -DE/DX = 0.0 ! ! D80 D(44,26,27,41) 57.3058 -DE/DX = 0.0 ! ! D81 D(44,26,27,42) 174.9552 -DE/DX = 0.0 ! ! D82 D(26,27,28,29) -178.8987 -DE/DX = 0.0 ! ! D83 D(26,27,28,33) -57.8367 -DE/DX = 0.0 ! ! D84 D(26,27,28,36) 58.0732 -DE/DX = 0.0 ! ! D85 D(41,27,28,29) 58.3514 -DE/DX = 0.0 ! ! D86 D(41,27,28,33) 179.4133 -DE/DX = 0.0 ! ! D87 D(41,27,28,36) -64.6767 -DE/DX = 0.0 ! ! D88 D(42,27,28,29) -56.6693 -DE/DX = 0.0 ! ! D89 D(42,27,28,33) 64.3927 -DE/DX = 0.0 ! ! D90 D(42,27,28,36) -179.6973 -DE/DX = 0.0 ! ! D91 D(27,28,29,30) -177.1883 -DE/DX = 0.0 ! ! D92 D(27,28,29,31) -56.8602 -DE/DX = 0.0 ! ! D93 D(27,28,29,32) 63.3671 -DE/DX = 0.0 ! ! D94 D(33,28,29,30) 60.4857 -DE/DX = 0.0 ! ! D95 D(33,28,29,31) -179.1862 -DE/DX = 0.0 ! ! D96 D(33,28,29,32) -58.9589 -DE/DX = 0.0 ! ! D97 D(36,28,29,30) -55.1534 -DE/DX = 0.0 ! ! D98 D(36,28,29,31) 65.1747 -DE/DX = 0.0 ! ! D99 D(36,28,29,32) -174.598 -DE/DX = 0.0 ! ! D100 D(27,28,33,34) 122.1533 -DE/DX = 0.0 ! ! D101 D(29,28,33,34) -114.8502 -DE/DX = 0.0 ! ! D102 D(36,28,33,34) 4.1145 -DE/DX = 0.0 ! ! D103 D(27,28,36,35) -144.1156 -DE/DX = 0.0 ! ! D104 D(29,28,36,35) 92.3163 -DE/DX = 0.0 ! ! D105 D(33,28,36,35) -25.0505 -DE/DX = 0.0 ! ! D106 D(28,33,34,35) 16.5608 -DE/DX = 0.0 ! ! D107 D(28,33,34,39) -102.7007 -DE/DX = 0.0 ! ! D108 D(28,33,34,40) 137.5835 -DE/DX = 0.0 ! ! D109 D(33,34,35,36) -30.9994 -DE/DX = 0.0 ! ! D110 D(33,34,35,37) -147.7608 -DE/DX = 0.0 ! ! D111 D(33,34,35,38) 87.9934 -DE/DX = 0.0 ! ! D112 D(39,34,35,36) 87.3041 -DE/DX = 0.0 ! ! D113 D(39,34,35,37) -29.4574 -DE/DX = 0.0 ! ! D114 D(39,34,35,38) -153.7031 -DE/DX = 0.0 ! ! D115 D(40,34,35,36) -148.9765 -DE/DX = 0.0 ! ! D116 D(40,34,35,37) 94.262 -DE/DX = 0.0 ! ! D117 D(40,34,35,38) -29.9837 -DE/DX = 0.0 ! ! D118 D(34,35,36,28) 34.6163 -DE/DX = 0.0 ! ! D119 D(37,35,36,28) 155.3503 -DE/DX = 0.0 ! ! D120 D(38,35,36,28) -84.8181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092269 -0.157269 0.061757 2 8 0 -0.239442 -0.313600 1.486053 3 1 0 0.289497 0.371711 1.911043 4 6 0 1.409721 -0.191337 -0.275092 5 6 0 2.032072 0.730910 -1.116078 6 6 0 3.398241 0.647778 -1.382301 7 6 0 4.163837 -0.358899 -0.810805 8 6 0 3.553431 -1.286409 0.030489 9 6 0 2.193228 -1.203314 0.291987 10 1 0 1.723925 -1.928162 0.945213 11 1 0 4.139528 -2.079079 0.480898 12 1 0 5.225614 -0.423109 -1.017154 13 1 0 3.860114 1.376724 -2.038093 14 1 0 1.462139 1.527912 -1.574179 15 6 0 -0.792126 -1.358343 -0.585062 16 6 0 -1.497688 -2.289576 0.175194 17 6 0 -2.140104 -3.363252 -0.437904 18 6 0 -2.088537 -3.520497 -1.817018 19 6 0 -1.384313 -2.595587 -2.582986 20 6 0 -0.741134 -1.527531 -1.971053 21 1 0 -0.183788 -0.826226 -2.581119 22 1 0 -1.330967 -2.708730 -3.659503 23 1 0 -2.588503 -4.356023 -2.292496 24 1 0 -2.683141 -4.077807 0.170002 25 1 0 -1.543129 -2.172067 1.248530 26 6 0 -0.768203 1.165094 -0.369771 27 6 0 -2.240606 1.259115 0.023551 28 6 0 -2.870391 2.622617 -0.252284 29 6 0 -4.331777 2.669960 0.183298 30 1 0 -4.773233 3.635219 -0.068596 31 1 0 -4.900533 1.882271 -0.313479 32 1 0 -4.404876 2.532360 1.263143 33 8 0 -2.152702 3.664732 0.440142 34 6 0 -1.688658 4.623712 -0.508158 35 6 0 -2.520061 4.325723 -1.750319 36 8 0 -2.743483 2.924587 -1.643097 37 1 0 -1.998869 4.518179 -2.687723 38 1 0 -3.467478 4.877377 -1.745915 39 1 0 -0.618939 4.479503 -0.697008 40 1 0 -1.849673 5.626269 -0.107973 41 1 0 -2.824848 0.507586 -0.512597 42 1 0 -2.355165 1.049992 1.088689 43 1 0 -0.220124 1.991052 0.094019 44 1 0 -0.680366 1.287305 -1.450002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440389 0.000000 3 H 1.960975 0.964388 0.000000 4 C 1.539675 2.415847 2.520141 0.000000 5 C 2.586306 3.608582 3.511275 1.394675 0.000000 6 C 3.862261 4.731220 4.537248 2.425745 1.394347 7 C 4.349305 4.966535 4.790903 2.810733 2.413565 8 C 3.816682 4.177428 4.115715 2.426532 2.774658 9 C 2.524027 2.852240 2.954021 1.399843 2.397882 10 H 2.686097 2.598871 2.877469 2.145793 3.378540 11 H 4.666598 4.827280 4.782721 3.403959 3.858463 12 H 5.432734 6.012061 5.794077 3.894280 3.397095 13 H 4.731155 5.664200 5.418028 3.401678 2.146841 14 H 2.816435 3.956206 3.854693 2.155503 1.081616 15 C 1.533216 2.384631 3.223900 2.511197 3.552892 16 C 2.556327 2.684403 3.645498 3.613640 4.821817 17 C 3.836876 4.076089 5.036910 4.763277 5.884652 18 C 4.338915 4.961211 5.890905 5.069383 5.961978 19 C 3.822229 4.803673 5.639396 4.348956 4.988896 20 C 2.535934 3.698230 4.442971 3.047601 3.677255 21 H 2.727759 4.099728 4.673175 2.874041 3.079132 22 H 4.678899 5.779690 6.568561 5.030196 5.441522 23 H 5.422474 6.011381 6.950114 6.115580 6.972126 24 H 4.700527 4.676848 5.627256 5.661649 6.856456 25 H 2.751879 2.282524 3.204411 3.868337 5.176939 26 C 1.546528 2.431092 2.636341 2.567532 2.930363 27 C 2.573510 2.935473 3.278953 3.939274 4.453485 28 C 3.942632 4.308721 4.442010 5.122325 5.325302 29 C 5.097198 5.229341 5.442722 6.431325 6.778412 30 H 6.025893 6.210102 6.340401 7.274207 7.472912 31 H 5.236404 5.457649 5.845229 6.642336 7.073246 32 H 5.222645 5.049754 5.208197 6.602592 7.095084 33 O 4.358470 4.536698 4.355672 5.298272 5.342422 34 C 5.072577 5.518528 5.276849 5.730529 5.419161 35 C 5.410639 6.099070 6.077286 6.166305 5.834969 36 O 4.408321 5.152442 5.324289 5.369313 5.281656 37 H 5.749311 6.622845 6.601399 6.294348 5.749953 38 H 6.325138 6.914627 6.912975 7.186254 6.916280 39 H 4.727871 5.280493 4.949863 5.109816 4.610361 40 H 6.047032 6.357343 6.021865 6.670541 6.328409 41 H 2.870349 3.369461 3.948624 4.298427 4.899360 42 H 2.762746 2.548247 2.851414 4.192274 4.920433 43 H 2.152365 2.692500 2.486676 2.748720 2.850383 44 H 2.172111 3.373089 3.616015 2.816959 2.788978 6 7 8 9 10 6 C 0.000000 7 C 1.387857 0.000000 8 C 2.400238 1.393071 0.000000 9 C 2.771613 2.410909 1.387601 0.000000 10 H 3.854364 3.391069 2.143748 1.082753 0.000000 11 H 3.384785 2.151303 1.083837 2.142600 2.464447 12 H 2.149285 1.083547 2.153843 3.393808 4.286944 13 H 1.083859 2.147294 3.386055 3.855435 4.938186 14 H 2.135402 3.382597 3.856017 3.387722 4.284894 15 C 4.713733 5.060772 4.389526 3.115379 2.999491 16 C 5.918105 6.062390 5.151804 3.849217 3.332018 17 C 6.903152 6.993201 6.078569 4.896513 4.347783 18 C 6.904218 7.078159 6.343203 5.305728 4.969941 19 C 5.902023 6.239020 5.738076 4.796113 4.749188 20 C 4.713069 5.174032 4.744217 3.719805 3.839482 21 H 4.054724 4.717441 4.582474 3.747951 4.157962 22 H 6.230345 6.620397 6.284615 5.504589 5.580776 23 H 7.855417 7.985392 7.248595 6.283635 5.913907 24 H 7.856463 7.853239 6.834193 5.661852 4.964288 25 H 6.268168 6.332290 5.314408 3.976659 3.290157 26 C 4.318806 5.180935 4.984636 3.849332 4.184270 27 C 5.843522 6.658153 6.328555 5.078829 5.169691 28 C 6.668783 7.660401 7.525020 6.369789 6.576574 29 C 8.142082 9.074011 8.823418 7.588792 7.641647 30 H 8.799069 9.817081 9.672930 8.489582 8.613483 31 H 8.457896 9.350560 9.034841 7.759438 7.745137 32 H 8.452139 9.278118 8.912748 7.644173 7.586800 33 O 6.575430 7.592967 7.565816 6.527399 6.823768 34 C 6.515268 7.692184 7.918280 7.047234 7.528948 35 C 6.977751 8.216013 8.458996 7.546944 8.024238 36 O 6.555352 7.693182 7.757867 6.719764 7.085637 37 H 6.768524 8.080077 8.479974 7.693363 8.283280 38 H 8.072163 9.302149 9.510049 8.554031 8.972636 39 H 5.593699 6.804266 7.154276 6.417227 7.017412 40 H 7.345059 8.513432 8.774841 7.946586 8.423137 41 H 6.285131 7.048506 6.647992 5.362427 5.361848 42 H 6.274492 6.934727 6.441278 5.138093 5.052619 43 H 4.132369 5.055699 4.998551 4.008421 4.456916 44 H 4.128996 5.156051 5.171159 4.182732 4.675136 11 12 13 14 15 11 H 0.000000 12 H 2.483139 0.000000 13 H 4.285553 2.479174 0.000000 14 H 4.939851 4.275570 2.447111 0.000000 15 C 5.096757 6.105289 5.588848 3.793486 0.000000 16 C 5.649422 7.078714 6.859041 5.137519 1.393916 17 C 6.475112 7.951967 7.812208 6.179868 2.420405 18 C 6.793151 7.983132 7.708313 6.176788 2.805941 19 C 6.337743 7.131804 6.601528 5.111089 2.423461 20 C 5.489729 6.142618 5.441569 3.787830 1.397210 21 H 5.443955 5.645363 4.636918 3.043842 2.153478 22 H 6.889535 7.429322 6.802001 5.486270 3.400895 23 H 7.625128 8.840516 8.632135 7.179441 3.889523 24 H 7.116205 8.792870 8.800101 7.186766 3.397285 25 H 5.735023 7.349017 7.251954 5.539781 2.142011 26 C 5.944251 6.234367 4.924368 2.560598 2.532718 27 C 7.215179 7.723819 6.440729 4.041698 3.052800 28 C 8.472453 8.683707 7.073970 4.660108 4.503106 29 C 9.716221 10.116911 8.585692 6.161369 5.417263 30 H 10.601531 10.832670 9.138621 6.751844 6.407154 31 H 9.901819 10.409072 8.943087 6.496040 5.239690 32 H 9.740848 10.328644 8.974615 6.594026 5.621868 33 O 8.519694 8.560006 6.894243 4.657314 5.304102 34 C 8.937191 8.575350 6.608517 4.543996 6.049352 35 C 9.505259 9.115066 7.034631 4.869979 6.054106 36 O 8.770625 8.666336 6.794070 4.432010 4.823974 37 H 9.552166 8.910683 6.679703 4.707468 6.356959 38 H 10.545971 10.207648 8.126102 5.962343 6.883988 39 H 8.188130 7.635241 5.611387 3.716478 5.841487 40 H 9.776998 9.353143 7.374664 5.469405 7.080313 41 H 7.495358 8.119773 6.911675 4.532801 2.760236 42 H 7.234744 8.004549 6.965142 4.678791 3.323343 43 H 5.976806 6.059616 4.644528 2.414000 3.465081 44 H 6.188076 6.163884 4.579279 2.159546 2.785689 16 17 18 19 20 16 C 0.000000 17 C 1.393329 0.000000 18 C 2.415196 1.389007 0.000000 19 C 2.777419 2.400398 1.392156 0.000000 20 C 2.399888 2.770837 2.410629 1.388843 0.000000 21 H 3.385998 3.854483 3.386888 2.138200 1.083809 22 H 3.861138 3.385529 2.151192 1.083760 2.143361 23 H 3.398466 2.150853 1.083581 2.152578 3.393591 24 H 2.145482 1.083987 2.147649 3.385687 3.854791 25 H 1.080705 2.149269 3.393127 3.858122 3.379990 26 C 3.572658 4.732090 5.078639 4.406885 3.132901 27 C 3.628792 4.646430 5.124012 4.731384 3.740623 28 C 5.118270 6.033108 6.387294 5.905103 4.971080 29 C 5.712191 6.448951 6.881507 6.638212 5.928987 30 H 6.774351 7.486545 7.840207 7.525283 6.821375 31 H 5.405780 5.928825 6.273583 6.129084 5.628046 32 H 5.734671 6.540719 7.175646 7.086068 6.353405 33 O 5.996085 7.082633 7.531693 6.994378 5.896269 34 C 6.949604 8.000020 8.258399 7.517700 6.393407 35 C 6.965274 7.809427 7.858360 7.063129 6.121593 36 O 5.660891 6.430667 6.480610 5.762209 4.892680 37 H 7.402230 8.197475 8.086190 7.141030 6.216601 38 H 7.676975 8.448715 8.510629 7.802913 6.964660 39 H 6.881379 7.993115 8.210611 7.362038 6.141871 40 H 7.928725 9.000261 9.308126 8.598905 7.475078 41 H 3.171518 3.931646 4.297571 3.998917 3.257401 42 H 3.566855 4.674768 5.422508 5.264409 4.314017 43 H 4.467946 5.712954 6.125374 5.436815 4.112956 44 H 4.012899 4.978239 5.023207 4.105611 2.863301 21 22 23 24 25 21 H 0.000000 22 H 2.454130 0.000000 23 H 4.280819 2.482675 0.000000 24 H 4.938441 4.285773 2.479971 0.000000 25 H 4.280806 4.941842 4.289677 2.468744 0.000000 26 C 3.032649 5.113273 6.123161 5.607705 3.788938 27 C 3.919624 5.489638 6.083985 5.357240 3.709455 28 C 4.953365 6.511699 7.276217 6.716329 5.196447 29 C 6.088607 7.259634 7.650686 6.946261 5.688278 30 H 6.876065 8.061606 8.577804 7.994760 6.774435 31 H 5.892862 6.709319 6.941059 6.377548 5.490874 32 H 6.623899 7.819871 7.961884 6.917633 5.506492 33 O 5.759631 7.622556 8.484677 7.765389 5.923960 34 C 6.021929 7.988968 9.199413 8.784380 7.020665 35 C 5.717603 7.385287 8.698928 8.621691 7.222796 36 O 4.636865 6.147792 7.311157 7.233567 5.981491 37 H 5.645224 7.322476 8.902546 9.084371 7.775679 38 H 6.634099 8.110210 9.291233 9.191368 7.897119 39 H 5.647123 7.807308 9.191913 8.845349 6.991611 40 H 7.108187 9.074945 10.245202 9.743769 7.921371 41 H 3.610129 4.741243 5.184456 4.638087 3.453246 42 H 4.658601 6.141848 6.380584 5.219759 3.326652 43 H 3.885195 6.116441 7.182620 6.550060 4.518274 44 H 2.448066 4.612317 6.016471 5.951466 4.471430 26 27 28 29 30 26 C 0.000000 27 C 1.526929 0.000000 28 C 2.560736 1.527040 0.000000 29 C 3.907629 2.527647 1.525655 0.000000 30 H 4.715134 3.473984 2.163311 1.090898 0.000000 31 H 4.194480 2.752658 2.161789 1.091204 1.774542 32 H 4.214405 2.800323 2.158543 1.091029 1.767913 33 O 2.970015 2.443005 1.442406 2.409130 2.669619 34 C 3.581679 3.450779 2.338022 3.358769 3.268782 35 C 3.868397 3.553702 2.295085 3.124539 2.895129 36 O 2.935797 2.409232 1.428864 2.433769 2.665321 37 H 4.258007 4.246286 3.206879 4.135352 3.916190 38 H 4.791753 4.210469 2.769727 3.056397 2.461981 39 H 3.333867 3.676943 2.952091 4.223097 4.285543 40 H 4.597847 4.386589 3.175629 3.871103 3.537377 41 H 2.163910 1.092515 2.131477 2.725980 3.711527 42 H 2.158426 1.091502 2.129980 2.711278 3.724213 43 H 1.094394 2.150127 2.746400 4.168282 4.843607 44 H 1.090665 2.146277 2.830865 4.232282 4.916559 31 32 33 34 35 31 H 0.000000 32 H 1.775959 0.000000 33 O 3.360906 2.651770 0.000000 34 C 4.227238 3.858639 1.426271 0.000000 35 C 3.701570 3.981160 2.317322 1.524137 0.000000 36 O 2.739922 3.370505 2.288388 2.299515 1.422883 37 H 4.583089 5.034053 3.245855 2.204059 1.089682 38 H 3.616100 3.928390 2.824533 2.181877 1.096330 39 H 5.022425 4.686883 2.075907 1.095792 2.178848 40 H 4.833994 4.240435 2.059097 1.091419 2.199578 41 H 2.497574 3.122411 3.365571 4.270063 4.025298 42 H 3.022857 2.535580 2.701569 3.970595 4.337923 43 H 4.699374 4.378585 2.579896 3.074102 3.760583 44 H 4.410837 4.773185 3.375290 3.610448 3.564640 36 37 38 39 40 36 O 0.000000 37 H 2.045784 0.000000 38 H 2.085217 1.781247 0.000000 39 H 2.797594 2.422529 3.061484 0.000000 40 H 3.233356 2.811625 2.420947 1.782342 0.000000 41 H 2.669559 4.636624 4.585752 4.547105 5.226433 42 H 3.335799 5.139705 4.890920 4.238483 4.757083 43 H 3.202561 4.157931 4.718213 2.641432 3.988863 44 H 2.640915 3.702560 4.554577 3.280381 4.689876 41 42 43 44 41 H 0.000000 42 H 1.754686 0.000000 43 H 3.058307 2.536407 0.000000 44 H 2.466880 3.050610 1.758148 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.776287 -0.049069 -0.636005 2 8 0 0.769843 0.076588 -2.070887 3 1 0 0.596903 -0.797589 -2.439602 4 6 0 1.800228 -1.132462 -0.250771 5 6 0 1.534768 -2.154797 0.659986 6 6 0 2.504505 -3.108358 0.967453 7 6 0 3.755123 -3.054861 0.368088 8 6 0 4.032418 -2.038038 -0.542859 9 6 0 3.066737 -1.088638 -0.845409 10 1 0 3.288626 -0.299528 -1.552815 11 1 0 5.006103 -1.983381 -1.015778 12 1 0 4.508486 -3.796259 0.606514 13 1 0 2.274681 -3.894435 1.677392 14 1 0 0.568651 -2.223958 1.141367 15 6 0 1.227595 1.306597 -0.079907 16 6 0 1.446344 2.402232 -0.913414 17 6 0 1.839340 3.628845 -0.382056 18 6 0 2.017157 3.778610 0.987357 19 6 0 1.802376 2.688494 1.826175 20 6 0 1.414125 1.465082 1.295697 21 1 0 1.267254 0.622782 1.961732 22 1 0 1.942620 2.789256 2.896088 23 1 0 2.322924 4.733082 1.399228 24 1 0 2.005647 4.469271 -1.046174 25 1 0 1.308104 2.292861 -1.979646 26 6 0 -0.654668 -0.386316 -0.156025 27 6 0 -1.705118 0.631931 -0.593335 28 6 0 -3.139374 0.223396 -0.264911 29 6 0 -4.148301 1.261514 -0.746571 30 1 0 -5.159696 0.972498 -0.457416 31 1 0 -3.923478 2.237393 -0.313164 32 1 0 -4.113451 1.340480 -1.834180 33 8 0 -3.460443 -1.043776 -0.874605 34 6 0 -3.856035 -1.964956 0.139882 35 6 0 -4.158348 -1.068671 1.334986 36 8 0 -3.256253 0.014972 1.143830 37 1 0 -3.941057 -1.528620 2.298644 38 1 0 -5.198273 -0.721606 1.328606 39 1 0 -3.037707 -2.660708 0.356742 40 1 0 -4.722356 -2.529019 -0.210142 41 1 0 -1.516931 1.598036 -0.119187 42 1 0 -1.643695 0.789998 -1.671582 43 1 0 -0.921257 -1.369855 -0.555123 44 1 0 -0.668224 -0.466179 0.931628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541225 0.2049216 0.1537489 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13557 -19.13011 -19.12812 -10.27599 -10.24476 Alpha occ. eigenvalues -- -10.22717 -10.22551 -10.18471 -10.18014 -10.17719 Alpha occ. eigenvalues -- -10.17664 -10.17582 -10.17526 -10.17283 -10.17122 Alpha occ. eigenvalues -- -10.17020 -10.17004 -10.16922 -10.16838 -10.16601 Alpha occ. eigenvalues -- -10.16275 -10.15942 -1.09178 -1.03348 -0.99754 Alpha occ. eigenvalues -- -0.86680 -0.85652 -0.81628 -0.79202 -0.75339 Alpha occ. eigenvalues -- -0.75004 -0.74537 -0.74319 -0.71700 -0.68009 Alpha occ. eigenvalues -- -0.64022 -0.63378 -0.61165 -0.60458 -0.60108 Alpha occ. eigenvalues -- -0.57632 -0.56902 -0.53293 -0.52029 -0.51714 Alpha occ. eigenvalues -- -0.49997 -0.49537 -0.47996 -0.46635 -0.46315 Alpha occ. eigenvalues -- -0.44970 -0.44835 -0.44359 -0.44021 -0.43211 Alpha occ. eigenvalues -- -0.42749 -0.42443 -0.41959 -0.41900 -0.40369 Alpha occ. eigenvalues -- -0.39350 -0.38254 -0.37512 -0.36765 -0.36296 Alpha occ. eigenvalues -- -0.36190 -0.35547 -0.35102 -0.34631 -0.34488 Alpha occ. eigenvalues -- -0.34318 -0.33739 -0.31945 -0.29535 -0.27826 Alpha occ. eigenvalues -- -0.26266 -0.26038 -0.25705 -0.25331 -0.24208 Alpha virt. eigenvalues -- -0.02417 -0.01906 -0.01216 -0.00541 -0.00454 Alpha virt. eigenvalues -- 0.00619 0.00892 0.01239 0.01638 0.02216 Alpha virt. eigenvalues -- 0.02905 0.03050 0.03593 0.04023 0.04297 Alpha virt. eigenvalues -- 0.04563 0.05052 0.05217 0.05764 0.06083 Alpha virt. eigenvalues -- 0.06676 0.06896 0.07141 0.07651 0.08158 Alpha virt. eigenvalues -- 0.08429 0.08760 0.09087 0.09385 0.09843 Alpha virt. eigenvalues -- 0.10142 0.10741 0.11027 0.11383 0.11724 Alpha virt. eigenvalues -- 0.11924 0.12291 0.12696 0.12958 0.13164 Alpha virt. eigenvalues -- 0.13985 0.14227 0.14356 0.14608 0.15056 Alpha virt. eigenvalues -- 0.15240 0.15366 0.15510 0.15882 0.16151 Alpha virt. eigenvalues -- 0.16205 0.16382 0.16746 0.17467 0.17481 Alpha virt. eigenvalues -- 0.17914 0.18143 0.18172 0.18509 0.18846 Alpha virt. eigenvalues -- 0.19195 0.19307 0.19449 0.19860 0.20179 Alpha virt. eigenvalues -- 0.20245 0.20377 0.20770 0.21160 0.21192 Alpha virt. eigenvalues -- 0.21270 0.21764 0.21849 0.22125 0.22597 Alpha virt. eigenvalues -- 0.22754 0.23175 0.23470 0.23587 0.23838 Alpha virt. eigenvalues -- 0.24280 0.24608 0.24756 0.24928 0.25169 Alpha virt. eigenvalues -- 0.25694 0.26001 0.26075 0.26496 0.26775 Alpha virt. eigenvalues -- 0.27199 0.27377 0.27647 0.27943 0.28386 Alpha virt. eigenvalues -- 0.28570 0.28891 0.29545 0.29726 0.30349 Alpha virt. eigenvalues -- 0.30445 0.30991 0.31261 0.31714 0.32061 Alpha virt. eigenvalues -- 0.32441 0.32491 0.33005 0.33153 0.33173 Alpha virt. eigenvalues -- 0.33980 0.34521 0.34771 0.35128 0.35401 Alpha virt. eigenvalues -- 0.35766 0.36274 0.36909 0.37178 0.37434 Alpha virt. eigenvalues -- 0.37971 0.38355 0.38986 0.40095 0.40708 Alpha virt. eigenvalues -- 0.41398 0.42508 0.42588 0.43087 0.44857 Alpha virt. eigenvalues -- 0.45728 0.46112 0.46736 0.47263 0.47612 Alpha virt. eigenvalues -- 0.48386 0.49066 0.49809 0.50094 0.50577 Alpha virt. eigenvalues -- 0.50819 0.51642 0.51732 0.52204 0.52402 Alpha virt. eigenvalues -- 0.52453 0.52812 0.53907 0.54131 0.54709 Alpha virt. eigenvalues -- 0.55317 0.55678 0.55739 0.56436 0.56839 Alpha virt. eigenvalues -- 0.57546 0.57716 0.58286 0.58823 0.59186 Alpha virt. eigenvalues -- 0.59455 0.60126 0.60623 0.60999 0.61430 Alpha virt. eigenvalues -- 0.61877 0.62509 0.62617 0.63418 0.64035 Alpha virt. eigenvalues -- 0.64627 0.64776 0.64841 0.65263 0.65480 Alpha virt. eigenvalues -- 0.65831 0.66143 0.66370 0.66869 0.67141 Alpha virt. eigenvalues -- 0.67784 0.68275 0.68490 0.68623 0.69259 Alpha virt. eigenvalues -- 0.69816 0.69999 0.70592 0.71150 0.71475 Alpha virt. eigenvalues -- 0.72264 0.72587 0.73181 0.73367 0.73795 Alpha virt. eigenvalues -- 0.74085 0.75046 0.75620 0.75734 0.76225 Alpha virt. eigenvalues -- 0.76671 0.77344 0.77908 0.78147 0.78167 Alpha virt. eigenvalues -- 0.78496 0.79790 0.80090 0.80416 0.80726 Alpha virt. eigenvalues -- 0.81351 0.81511 0.81619 0.82085 0.82549 Alpha virt. eigenvalues -- 0.82767 0.83094 0.83489 0.84502 0.84931 Alpha virt. eigenvalues -- 0.85214 0.85766 0.86625 0.87249 0.87704 Alpha virt. eigenvalues -- 0.87866 0.89402 0.90488 0.90934 0.91482 Alpha virt. eigenvalues -- 0.92279 0.93522 0.93568 0.95151 0.96423 Alpha virt. eigenvalues -- 0.97385 0.97891 0.98691 0.99413 1.00795 Alpha virt. eigenvalues -- 1.01167 1.02070 1.02397 1.03051 1.03854 Alpha virt. eigenvalues -- 1.04125 1.05161 1.05953 1.07072 1.07522 Alpha virt. eigenvalues -- 1.08463 1.09000 1.09624 1.11221 1.11820 Alpha virt. eigenvalues -- 1.12864 1.13532 1.14089 1.15427 1.16196 Alpha virt. eigenvalues -- 1.16859 1.17829 1.18600 1.19114 1.20326 Alpha virt. eigenvalues -- 1.20764 1.20875 1.21738 1.22447 1.23443 Alpha virt. eigenvalues -- 1.23918 1.24419 1.25011 1.25068 1.25905 Alpha virt. eigenvalues -- 1.26320 1.26659 1.27661 1.27735 1.28083 Alpha virt. eigenvalues -- 1.28755 1.29592 1.30252 1.30956 1.31166 Alpha virt. eigenvalues -- 1.31622 1.33294 1.34270 1.34782 1.34845 Alpha virt. eigenvalues -- 1.35453 1.36249 1.36573 1.37101 1.37549 Alpha virt. eigenvalues -- 1.38282 1.38544 1.38649 1.39509 1.40246 Alpha virt. eigenvalues -- 1.40650 1.41519 1.43417 1.44060 1.44777 Alpha virt. eigenvalues -- 1.45810 1.47745 1.48096 1.48304 1.49551 Alpha virt. eigenvalues -- 1.49969 1.50579 1.51010 1.51351 1.51789 Alpha virt. eigenvalues -- 1.53184 1.54453 1.55365 1.57011 1.57549 Alpha virt. eigenvalues -- 1.57798 1.58076 1.58241 1.59300 1.60341 Alpha virt. eigenvalues -- 1.61456 1.62426 1.63101 1.63389 1.64647 Alpha virt. eigenvalues -- 1.66194 1.66500 1.67228 1.68142 1.69271 Alpha virt. eigenvalues -- 1.70929 1.72493 1.73988 1.76471 1.77927 Alpha virt. eigenvalues -- 1.78751 1.79420 1.80343 1.80718 1.81471 Alpha virt. eigenvalues -- 1.82449 1.82589 1.83597 1.84140 1.85441 Alpha virt. eigenvalues -- 1.86499 1.87619 1.88480 1.89128 1.91377 Alpha virt. eigenvalues -- 1.93356 1.94514 1.95491 1.97615 1.98472 Alpha virt. eigenvalues -- 1.99770 2.01177 2.01308 2.02187 2.03531 Alpha virt. eigenvalues -- 2.04273 2.06343 2.10005 2.13404 2.14488 Alpha virt. eigenvalues -- 2.16793 2.17964 2.18890 2.19435 2.21393 Alpha virt. eigenvalues -- 2.22528 2.23223 2.23583 2.24541 2.25045 Alpha virt. eigenvalues -- 2.26305 2.27326 2.27471 2.28702 2.29323 Alpha virt. eigenvalues -- 2.30765 2.32406 2.33893 2.34509 2.34822 Alpha virt. eigenvalues -- 2.36204 2.37315 2.37725 2.38385 2.39319 Alpha virt. eigenvalues -- 2.41402 2.41821 2.42897 2.44288 2.46215 Alpha virt. eigenvalues -- 2.46915 2.47981 2.50063 2.50849 2.52831 Alpha virt. eigenvalues -- 2.53273 2.54244 2.56941 2.58268 2.61713 Alpha virt. eigenvalues -- 2.62749 2.66428 2.67209 2.67529 2.67748 Alpha virt. eigenvalues -- 2.68429 2.68579 2.69182 2.71825 2.73998 Alpha virt. eigenvalues -- 2.75340 2.75558 2.76304 2.77195 2.77408 Alpha virt. eigenvalues -- 2.78221 2.78602 2.78960 2.80739 2.81071 Alpha virt. eigenvalues -- 2.82344 2.84279 2.85090 2.85565 2.85593 Alpha virt. eigenvalues -- 2.86672 2.86774 2.88478 2.89883 2.91745 Alpha virt. eigenvalues -- 2.92524 2.93761 2.94486 2.95100 2.95730 Alpha virt. eigenvalues -- 2.97424 2.98519 2.98989 2.99454 3.01093 Alpha virt. eigenvalues -- 3.03632 3.04958 3.07783 3.08722 3.09305 Alpha virt. eigenvalues -- 3.11470 3.12501 3.13080 3.13830 3.14167 Alpha virt. eigenvalues -- 3.15442 3.16205 3.18423 3.19570 3.21200 Alpha virt. eigenvalues -- 3.22213 3.23177 3.24296 3.24560 3.26044 Alpha virt. eigenvalues -- 3.27266 3.28809 3.29758 3.30978 3.31278 Alpha virt. eigenvalues -- 3.31830 3.32040 3.33440 3.33689 3.34122 Alpha virt. eigenvalues -- 3.34933 3.35623 3.36220 3.36793 3.37245 Alpha virt. eigenvalues -- 3.37630 3.38655 3.39818 3.40429 3.41361 Alpha virt. eigenvalues -- 3.42119 3.42743 3.43628 3.45654 3.46519 Alpha virt. eigenvalues -- 3.47799 3.48428 3.48656 3.50255 3.51286 Alpha virt. eigenvalues -- 3.51553 3.52563 3.52922 3.53601 3.53962 Alpha virt. eigenvalues -- 3.54822 3.56491 3.56531 3.57822 3.58703 Alpha virt. eigenvalues -- 3.59007 3.59483 3.60132 3.60952 3.61456 Alpha virt. eigenvalues -- 3.62340 3.62585 3.63016 3.63698 3.64688 Alpha virt. eigenvalues -- 3.65805 3.66522 3.67167 3.68136 3.69042 Alpha virt. eigenvalues -- 3.69880 3.70463 3.71461 3.72309 3.73299 Alpha virt. eigenvalues -- 3.75235 3.75296 3.76575 3.76881 3.77724 Alpha virt. eigenvalues -- 3.78237 3.78818 3.79570 3.79969 3.81551 Alpha virt. eigenvalues -- 3.82916 3.83829 3.84467 3.85505 3.85951 Alpha virt. eigenvalues -- 3.87515 3.89201 3.90628 3.91073 3.92293 Alpha virt. eigenvalues -- 3.93410 3.93994 3.94330 3.95333 3.95912 Alpha virt. eigenvalues -- 3.97021 3.97204 3.97971 3.99945 4.00769 Alpha virt. eigenvalues -- 4.01319 4.02516 4.05067 4.05098 4.08505 Alpha virt. eigenvalues -- 4.10373 4.12088 4.14795 4.16721 4.18305 Alpha virt. eigenvalues -- 4.19590 4.22768 4.24068 4.25122 4.27376 Alpha virt. eigenvalues -- 4.28981 4.30187 4.33283 4.35012 4.38519 Alpha virt. eigenvalues -- 4.44971 4.49341 4.50355 4.54805 4.55433 Alpha virt. eigenvalues -- 4.57054 4.61718 4.63882 4.67494 4.68972 Alpha virt. eigenvalues -- 4.84831 4.85273 4.88612 4.94519 5.19783 Alpha virt. eigenvalues -- 5.24158 5.25602 5.30769 5.31396 5.45294 Alpha virt. eigenvalues -- 5.53375 5.55559 5.58078 5.82476 5.87794 Alpha virt. eigenvalues -- 6.93864 6.99545 7.09084 7.09885 7.12166 Alpha virt. eigenvalues -- 7.12769 7.14086 7.16471 7.20159 7.23924 Alpha virt. eigenvalues -- 7.24996 7.37268 7.42483 7.52402 7.56477 Alpha virt. eigenvalues -- 23.71198 23.73976 23.84138 23.90621 23.92318 Alpha virt. eigenvalues -- 23.99915 24.01386 24.01749 24.03445 24.06063 Alpha virt. eigenvalues -- 24.07325 24.09325 24.11749 24.12610 24.13835 Alpha virt. eigenvalues -- 24.14516 24.15791 24.20602 24.23989 50.04404 Alpha virt. eigenvalues -- 50.10441 50.11340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.908634 -0.536199 0.137852 2.427256 -0.820542 0.023009 2 O -0.536199 8.229704 0.163274 -0.268662 0.081542 -0.012562 3 H 0.137852 0.163274 0.532587 0.148837 -0.026562 -0.001154 4 C 2.427256 -0.268662 0.148837 11.171275 -2.019399 1.467750 5 C -0.820542 0.081542 -0.026562 -2.019399 10.802925 -3.845989 6 C 0.023009 -0.012562 -0.001154 1.467750 -3.845989 9.133889 7 C -0.549982 0.033122 -0.002292 -1.377104 1.239099 -0.337632 8 C -1.167750 0.082521 0.028813 0.386800 -0.924367 0.618498 9 C -1.389222 0.106602 -0.026253 -0.314531 0.764699 -0.571545 10 H -0.032856 0.002907 -0.001313 -0.050794 0.031836 -0.005657 11 H -0.000218 0.000120 0.000029 0.016317 -0.006982 0.021259 12 H 0.001020 -0.000011 -0.000002 0.001498 0.019547 -0.059574 13 H 0.001884 0.000031 0.000005 0.017012 0.004497 0.367630 14 H -0.015434 -0.000955 0.000476 -0.032803 0.401124 -0.039207 15 C -4.329213 0.248932 -0.068671 -2.989425 0.690484 -0.087879 16 C -2.293784 0.036029 -0.089055 -1.035066 -0.035180 0.166037 17 C -0.414047 0.060960 -0.023061 -0.294657 0.088044 -0.044998 18 C -0.413432 0.024123 -0.002834 0.019667 0.008821 0.024454 19 C 1.314963 -0.045519 0.005504 0.357891 -0.089014 -0.053545 20 C 1.264364 0.022997 0.028047 1.678209 0.036712 -0.000742 21 H -0.009860 0.000463 -0.000142 -0.012740 -0.014991 0.001568 22 H -0.001412 0.000036 -0.000002 0.000922 0.000789 -0.000418 23 H 0.000100 -0.000010 0.000000 0.000532 0.000094 0.000015 24 H 0.003376 0.000064 -0.000009 -0.000426 -0.000242 -0.000007 25 H 0.008921 -0.001777 -0.002228 0.010370 0.000404 0.000414 26 C 0.543995 -0.011238 0.022406 -2.499710 0.098720 -0.535764 27 C -1.466407 0.174000 -0.030689 -1.280136 -0.207927 0.271448 28 C -0.519785 -0.014337 -0.012504 -0.148077 -0.070233 -0.153678 29 C 0.243035 0.012342 -0.000653 0.045765 -0.009197 -0.001624 30 H 0.002298 -0.000007 -0.000000 0.000220 0.000093 0.000004 31 H 0.003770 0.000019 -0.000004 0.000163 0.000186 0.000025 32 H -0.001281 -0.000073 0.000014 -0.000514 -0.000052 0.000008 33 O 0.036777 -0.000399 -0.000262 0.019291 -0.006107 -0.001001 34 C -0.033604 -0.001528 0.000822 -0.031879 0.015847 0.003614 35 C 0.015072 0.000378 -0.000111 0.029295 -0.009541 0.002289 36 O 0.049818 -0.000048 0.000037 0.023887 -0.002213 -0.000372 37 H -0.002244 -0.000002 0.000000 -0.001666 0.000411 0.000879 38 H 0.004476 0.000003 -0.000000 0.000833 -0.000106 -0.000043 39 H -0.006441 0.000038 0.000001 -0.008472 0.001968 0.005821 40 H 0.001088 0.000003 0.000000 0.000954 -0.000923 -0.000204 41 H 0.037347 -0.002281 0.000236 0.011777 -0.002463 -0.000810 42 H -0.011721 -0.001757 -0.001178 -0.004951 0.003301 -0.000154 43 H -0.027675 -0.018087 0.003466 0.029099 0.018508 -0.028065 44 H -0.049564 0.014059 -0.000586 -0.052978 -0.030746 0.021666 7 8 9 10 11 12 1 C -0.549982 -1.167750 -1.389222 -0.032856 -0.000218 0.001020 2 O 0.033122 0.082521 0.106602 0.002907 0.000120 -0.000011 3 H -0.002292 0.028813 -0.026253 -0.001313 0.000029 -0.000002 4 C -1.377104 0.386800 -0.314531 -0.050794 0.016317 0.001498 5 C 1.239099 -0.924367 0.764699 0.031836 -0.006982 0.019547 6 C -0.337632 0.618498 -0.571545 -0.005657 0.021259 -0.059574 7 C 6.153710 0.567264 0.035693 0.021727 -0.067608 0.426148 8 C 0.567264 7.875765 -0.325228 -0.120394 0.437179 -0.062805 9 C 0.035693 -0.325228 7.933169 0.451849 -0.062356 0.010043 10 H 0.021727 -0.120394 0.451849 0.552454 -0.005884 -0.000389 11 H -0.067608 0.437179 -0.062356 -0.005884 0.592451 -0.005699 12 H 0.426148 -0.062805 0.010043 -0.000389 -0.005699 0.592794 13 H -0.063471 0.014039 -0.003021 0.000091 -0.000436 -0.005789 14 H 0.019071 0.008115 0.013502 -0.000455 0.000117 -0.000499 15 C 0.278207 -0.458323 1.553061 0.038942 -0.001616 0.000170 16 C 0.073067 0.232386 1.198837 0.021631 0.000537 -0.000123 17 C 0.020721 -0.050483 0.121614 0.012024 -0.000074 0.000003 18 C -0.001308 0.014964 0.063340 -0.000664 -0.000053 -0.000005 19 C -0.031074 0.028299 -0.291613 -0.002761 0.000182 -0.000094 20 C -0.098029 0.138465 -0.948384 -0.022841 -0.001036 -0.000319 21 H -0.003002 0.004276 0.008264 -0.000026 -0.000005 0.000005 22 H 0.000089 -0.000376 -0.000088 -0.000001 0.000000 -0.000000 23 H -0.000002 -0.000063 -0.000426 0.000001 0.000000 0.000000 24 H -0.000011 0.000136 0.000614 -0.000008 -0.000000 0.000000 25 H -0.000425 -0.002772 -0.012279 -0.000085 0.000001 0.000000 26 C -0.164309 -0.665315 -1.139475 -0.001131 -0.000547 0.000664 27 C -0.061874 -0.257795 -0.748958 -0.000613 -0.000000 0.000009 28 C -0.009050 -0.002363 -0.083596 -0.000162 0.000005 -0.000001 29 C -0.001066 0.001966 -0.001514 0.000000 -0.000000 -0.000000 30 H 0.000001 0.000001 0.000031 0.000000 0.000000 -0.000000 31 H -0.000000 -0.000004 -0.000067 0.000000 -0.000000 0.000000 32 H -0.000001 -0.000005 -0.000063 0.000000 0.000000 0.000000 33 O 0.000050 0.000429 0.002571 -0.000001 0.000000 0.000000 34 C 0.001873 -0.000774 0.011243 0.000014 0.000000 0.000001 35 C -0.000190 -0.000829 -0.013089 -0.000008 0.000000 -0.000001 36 O 0.000110 -0.000050 0.000745 0.000000 -0.000000 0.000000 37 H 0.000034 -0.000013 0.000039 0.000000 -0.000000 0.000000 38 H -0.000002 0.000006 0.000065 0.000000 -0.000000 -0.000000 39 H 0.000070 -0.000264 -0.000608 0.000000 0.000000 -0.000000 40 H -0.000013 0.000017 0.000024 -0.000000 -0.000000 0.000000 41 H -0.000067 0.000364 -0.002011 -0.000001 -0.000000 -0.000000 42 H 0.000260 0.000493 0.009227 0.000023 -0.000000 -0.000000 43 H 0.001334 -0.001716 -0.008775 -0.000005 -0.000000 -0.000001 44 H -0.002770 -0.001269 -0.004708 0.000079 -0.000001 -0.000001 13 14 15 16 17 18 1 C 0.001884 -0.015434 -4.329213 -2.293784 -0.414047 -0.413432 2 O 0.000031 -0.000955 0.248932 0.036029 0.060960 0.024123 3 H 0.000005 0.000476 -0.068671 -0.089055 -0.023061 -0.002834 4 C 0.017012 -0.032803 -2.989425 -1.035066 -0.294657 0.019667 5 C 0.004497 0.401124 0.690484 -0.035180 0.088044 0.008821 6 C 0.367630 -0.039207 -0.087879 0.166037 -0.044998 0.024454 7 C -0.063471 0.019071 0.278207 0.073067 0.020721 -0.001308 8 C 0.014039 0.008115 -0.458323 0.232386 -0.050483 0.014964 9 C -0.003021 0.013502 1.553061 1.198837 0.121614 0.063340 10 H 0.000091 -0.000455 0.038942 0.021631 0.012024 -0.000664 11 H 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-0.006693 35 C 0.000017 0.077235 -0.044542 -0.185288 -0.093300 0.001101 36 O 0.000002 0.018145 -0.159484 0.341217 -0.130724 -0.007047 37 H 0.000000 0.002955 0.020522 -0.015006 -0.015573 -0.000023 38 H -0.000000 0.004922 -0.005025 -0.017283 0.055536 0.000884 39 H 0.000000 -0.001852 0.068016 -0.013290 -0.030432 -0.000044 40 H 0.000000 0.000298 -0.022346 -0.003349 0.022234 0.000022 41 H -0.000368 -0.000010 0.379001 -0.047752 -0.006306 -0.000024 42 H -0.000080 -0.042621 0.391093 -0.056572 -0.010469 0.000115 43 H -0.000116 0.486350 -0.064007 -0.027227 -0.013388 -0.000003 44 H -0.000025 0.392245 -0.025736 0.031030 0.017310 -0.000005 31 32 33 34 35 36 1 C 0.003770 -0.001281 0.036777 -0.033604 0.015072 0.049818 2 O 0.000019 -0.000073 -0.000399 -0.001528 0.000378 -0.000048 3 H -0.000004 0.000014 -0.000262 0.000822 -0.000111 0.000037 4 C 0.000163 -0.000514 0.019291 -0.031879 0.029295 0.023887 5 C 0.000186 -0.000052 -0.006107 0.015847 -0.009541 -0.002213 6 C 0.000025 0.000008 -0.001001 0.003614 0.002289 -0.000372 7 C -0.000000 -0.000001 0.000050 0.001873 -0.000190 0.000110 8 C -0.000004 -0.000005 0.000429 -0.000774 -0.000829 -0.000050 9 C -0.000067 -0.000063 0.002571 0.011243 -0.013089 0.000745 10 H 0.000000 0.000000 -0.000001 0.000014 -0.000008 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 12 H 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000010 0.000002 0.000000 14 H -0.000001 0.000000 0.000198 -0.001730 0.001435 -0.000688 15 C -0.000512 0.000432 -0.002665 0.117963 -0.094934 0.048719 16 C -0.001999 0.000055 0.005951 0.029544 -0.025323 0.010573 17 C -0.000726 -0.000058 0.000398 0.001678 -0.000088 0.001620 18 C 0.000332 -0.000023 -0.000186 0.000167 -0.000951 -0.001014 19 C -0.001254 0.000067 0.000215 -0.020574 0.017752 -0.012283 20 C 0.003806 -0.000035 -0.001591 -0.058017 0.046379 -0.022674 21 H 0.000003 -0.000000 0.000043 0.000258 -0.000217 0.000198 22 H 0.000000 -0.000000 -0.000000 0.000004 -0.000010 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-0.042621 27 C 0.020522 -0.005025 0.068016 -0.022346 0.379001 0.391093 28 C -0.015006 -0.017283 -0.013290 -0.003349 -0.047752 -0.056572 29 C -0.015573 0.055536 -0.030432 0.022234 -0.006306 -0.010469 30 H -0.000023 0.000884 -0.000044 0.000022 -0.000024 0.000115 31 H -0.000065 0.000639 0.000112 -0.000056 0.001336 0.000099 32 H 0.000049 -0.000485 0.000054 -0.000109 0.000029 0.000583 33 O 0.009506 -0.009511 -0.067076 -0.041962 0.008547 -0.002244 34 C -0.017389 -0.054175 0.455090 0.386292 -0.003643 0.008574 35 C 0.409812 0.404047 -0.074883 -0.003448 0.007178 -0.003673 36 O -0.037322 -0.068938 -0.009897 0.009245 -0.001870 0.007863 37 H 0.585966 -0.049121 -0.006815 0.003987 -0.000061 0.000017 38 H -0.049121 0.625539 0.006704 -0.008675 0.000063 0.000086 39 H -0.006815 0.006704 0.634465 -0.056518 -0.000108 -0.000083 40 H 0.003987 -0.008675 -0.056518 0.606418 0.000070 -0.000016 41 H -0.000061 0.000063 -0.000108 0.000070 0.562996 -0.037196 42 H 0.000017 0.000086 -0.000083 -0.000016 -0.037196 0.556951 43 H -0.000142 0.000016 0.000248 0.000118 0.007726 -0.005795 44 H -0.000183 0.000000 -0.000726 0.000009 -0.007250 0.007280 43 44 1 C -0.027675 -0.049564 2 O -0.018087 0.014059 3 H 0.003466 -0.000586 4 C 0.029099 -0.052978 5 C 0.018508 -0.030746 6 C -0.028065 0.021666 7 C 0.001334 -0.002770 8 C -0.001716 -0.001269 9 C -0.008775 -0.004708 10 H -0.000005 0.000079 11 H -0.000000 -0.000001 12 H -0.000001 -0.000001 13 H 0.000047 0.000014 14 H -0.002257 0.000920 15 C -0.041733 0.008875 16 C -0.023205 0.033372 17 C 0.002865 -0.000738 18 C -0.000609 0.001279 19 C 0.001725 0.025073 20 C 0.035990 -0.034891 21 H -0.000379 0.000904 22 H -0.000002 -0.000016 23 H 0.000000 0.000001 24 H -0.000002 -0.000000 25 H -0.000116 -0.000025 26 C 0.486350 0.392245 27 C -0.064007 -0.025736 28 C -0.027227 0.031030 29 C -0.013388 0.017310 30 H -0.000003 -0.000005 31 H -0.000045 0.000030 32 H 0.000023 -0.000037 33 O 0.006084 0.001385 34 C -0.004591 -0.000108 35 C 0.006048 -0.001934 36 O 0.001574 -0.004143 37 H -0.000142 -0.000183 38 H 0.000016 0.000000 39 H 0.000248 -0.000726 40 H 0.000118 0.000009 41 H 0.007726 -0.007250 42 H -0.005795 0.007280 43 H 0.570483 -0.045562 44 H -0.045562 0.573732 Mulliken charges: 1 1 C 1.063616 2 O -0.378815 3 H 0.217158 4 C 0.558373 5 C -0.186877 6 C -0.347654 7 C -0.100368 8 C -0.397837 9 C -0.337421 10 H 0.112472 11 H 0.084318 12 H 0.083410 13 H 0.081742 14 H 0.100648 15 C 0.649359 16 C 0.283281 17 C -0.232386 18 C -0.069460 19 C -0.294416 20 C -0.851404 21 H 0.094390 22 H 0.080957 23 H 0.081011 24 H 0.081758 25 H 0.117447 26 C -0.419821 27 C -0.477301 28 C -0.212444 29 C -0.271009 30 H 0.117417 31 H 0.135828 32 H 0.138967 33 O -0.329518 34 C 0.066001 35 C 0.043995 36 O -0.286373 37 H 0.110899 38 H 0.109186 39 H 0.103598 40 H 0.107339 41 H 0.143243 42 H 0.150292 43 H 0.141684 44 H 0.134715 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.063616 2 O -0.161657 4 C 0.558373 5 C -0.086228 6 C -0.265911 7 C -0.016958 8 C -0.313520 9 C -0.224948 15 C 0.649359 16 C 0.400728 17 C -0.150628 18 C 0.011551 19 C -0.213460 20 C -0.757015 26 C -0.143423 27 C -0.183767 28 C -0.212444 29 C 0.121204 33 O -0.329518 34 C 0.276938 35 C 0.264080 36 O -0.286373 Electronic spatial extent (au): = 7384.5298 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0759 Y= -1.6536 Z= 0.9783 Tot= 2.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.4385 YY= -124.0027 ZZ= -130.9144 XY= 2.5682 XZ= -3.2713 YZ= -3.9916 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0133 YY= 2.4492 ZZ= -4.4625 XY= 2.5682 XZ= -3.2713 YZ= -3.9916 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.2842 YYY= 2.5146 ZZZ= -2.2693 XYY= -2.7130 XXY= -35.5332 XXZ= 4.5846 XZZ= -4.9404 YZZ= -2.7501 YYZ= 10.8403 XYZ= 13.0367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5595.8685 YYYY= -3141.0153 ZZZZ= -924.5315 XXXY= -14.6006 XXXZ= -150.1182 YYYX= 87.4775 YYYZ= -52.0667 ZZZX= -10.3793 ZZZY= 14.6902 XXYY= -1425.7047 XXZZ= -1171.0338 YYZZ= -669.0324 XXYZ= -51.2496 YYXZ= 23.3621 ZZXY= 33.0918 N-N= 1.816081032730D+03 E-N=-5.876253163079D+03 KE= 9.591784205543D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C19H22O3\ESSELMAN\01-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C19H22O3 diphenylhydroxyace tal\\0,1\C,-0.0922687396,-0.1572690864,0.0617566563\O,-0.2394422178,-0 .3136000646,1.4860530546\H,0.2894968064,0.3717110351,1.9110426976\C,1. 4097205881,-0.191336958,-0.2750918072\C,2.0320716627,0.7309096421,-1.1 160779751\C,3.3982406108,0.647778483,-1.3823013885\C,4.1638367631,-0.3 588990987,-0.8108047141\C,3.5534306234,-1.2864093185,0.0304890995\C,2. 1932282707,-1.2033141352,0.2919869029\H,1.7239252417,-1.9281618257,0.9 452126609\H,4.1395278882,-2.0790786442,0.4808980723\H,5.2256141128,-0. 423108551,-1.0171538255\H,3.8601136752,1.3767239282,-2.038093187\H,1.4 621394915,1.5279121741,-1.5741788396\C,-0.7921255182,-1.3583430391,-0. 5850616217\C,-1.4976882503,-2.2895763737,0.1751937431\C,-2.1401038271, -3.3632521079,-0.4379036321\C,-2.0885368778,-3.5204966881,-1.817017892 6\C,-1.3843129904,-2.5955867202,-2.5829863961\C,-0.7411336031,-1.52753 13116,-1.9710529293\H,-0.1837882169,-0.8262264684,-2.5811185535\H,-1.3 309672052,-2.7087298755,-3.6595029739\H,-2.5885026575,-4.3560225111,-2 .2924960481\H,-2.68314056,-4.0778074462,0.1700016655\H,-1.5431287014,- 2.1720674114,1.2485295833\C,-0.7682029899,1.1650943854,-0.3697705773\C ,-2.2406061811,1.2591145414,0.0235511355\C,-2.8703911512,2.6226165306, -0.252283988\C,-4.3317770557,2.6699601439,0.183297821\H,-4.773233293,3 .635219064,-0.0685962398\H,-4.9005330457,1.8822708011,-0.313478998\H,- 4.4048757448,2.5323604869,1.2631434525\O,-2.1527023089,3.6647324886,0. 4401416852\C,-1.6886582538,4.623711563,-0.5081577063\C,-2.5200610513,4 .3257232621,-1.7503194461\O,-2.7434827946,2.9245868008,-1.6430971313\H ,-1.9988686614,4.5181789599,-2.6877234267\H,-3.467477989,4.8773767758, -1.7459149522\H,-0.6189392975,4.4795029646,-0.6970080225\H,-1.84967348 01,5.6262691455,-0.1079727747\H,-2.8248480138,0.5075856373,-0.51259657 51\H,-2.3551647741,1.0499917708,1.0886894332\H,-0.2201243438,1.9910524 789,0.0940189791\H,-0.6803656401,1.2873049956,-1.450001843\\Version=ES 64L-G16RevC.01\State=1-A\HF=-963.2120378\RMSD=4.857e-09\RMSF=6.246e-06 \Dipole=0.2214181,0.7671644,-0.336152\Quadrupole=-0.1762189,3.9236464, -3.7474275,0.557619,-0.4834355,-3.3720428\PG=C01 [X(C19H22O3)]\\@ The archive entry for this job was punched. DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 1 days 9 hours 51 minutes 18.0 seconds. Elapsed time: 0 days 2 hours 7 minutes 58.5 seconds. File lengths (MBytes): RWF= 341 Int= 0 D2E= 0 Chk= 53 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 14:50:20 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" ------------------------------ C19H22O3 diphenylhydroxyacetal ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0922687396,-0.1572690864,0.0617566563 O,0,-0.2394422178,-0.3136000646,1.4860530546 H,0,0.2894968064,0.3717110351,1.9110426976 C,0,1.4097205881,-0.191336958,-0.2750918072 C,0,2.0320716627,0.7309096421,-1.1160779751 C,0,3.3982406108,0.647778483,-1.3823013885 C,0,4.1638367631,-0.3588990987,-0.8108047141 C,0,3.5534306234,-1.2864093185,0.0304890995 C,0,2.1932282707,-1.2033141352,0.2919869029 H,0,1.7239252417,-1.9281618257,0.9452126609 H,0,4.1395278882,-2.0790786442,0.4808980723 H,0,5.2256141128,-0.423108551,-1.0171538255 H,0,3.8601136752,1.3767239282,-2.038093187 H,0,1.4621394915,1.5279121741,-1.5741788396 C,0,-0.7921255182,-1.3583430391,-0.5850616217 C,0,-1.4976882503,-2.2895763737,0.1751937431 C,0,-2.1401038271,-3.3632521079,-0.4379036321 C,0,-2.0885368778,-3.5204966881,-1.8170178926 C,0,-1.3843129904,-2.5955867202,-2.5829863961 C,0,-0.7411336031,-1.5275313116,-1.9710529293 H,0,-0.1837882169,-0.8262264684,-2.5811185535 H,0,-1.3309672052,-2.7087298755,-3.6595029739 H,0,-2.5885026575,-4.3560225111,-2.2924960481 H,0,-2.68314056,-4.0778074462,0.1700016655 H,0,-1.5431287014,-2.1720674114,1.2485295833 C,0,-0.7682029899,1.1650943854,-0.3697705773 C,0,-2.2406061811,1.2591145414,0.0235511355 C,0,-2.8703911512,2.6226165306,-0.252283988 C,0,-4.3317770557,2.6699601439,0.183297821 H,0,-4.773233293,3.635219064,-0.0685962398 H,0,-4.9005330457,1.8822708011,-0.313478998 H,0,-4.4048757448,2.5323604869,1.2631434525 O,0,-2.1527023089,3.6647324886,0.4401416852 C,0,-1.6886582538,4.623711563,-0.5081577063 C,0,-2.5200610513,4.3257232621,-1.7503194461 O,0,-2.7434827946,2.9245868008,-1.6430971313 H,0,-1.9988686614,4.5181789599,-2.6877234267 H,0,-3.467477989,4.8773767758,-1.7459149522 H,0,-0.6189392975,4.4795029646,-0.6970080225 H,0,-1.8496734801,5.6262691455,-0.1079727747 H,0,-2.8248480138,0.5075856373,-0.5125965751 H,0,-2.3551647741,1.0499917708,1.0886894332 H,0,-0.2201243438,1.9910524789,0.0940189791 H,0,-0.6803656401,1.2873049956,-1.450001843 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4404 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5397 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.5332 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.5465 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9644 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3947 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.3998 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3879 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.0839 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3931 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.0835 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3876 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3939 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.3972 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3933 calculate D2E/DX2 analytically ! ! R20 R(16,25) 1.0807 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.389 calculate D2E/DX2 analytically ! ! R22 R(17,24) 1.084 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3922 calculate D2E/DX2 analytically ! ! R24 R(18,23) 1.0836 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3888 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0838 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.0838 calculate D2E/DX2 analytically ! ! R28 R(26,27) 1.5269 calculate D2E/DX2 analytically ! ! R29 R(26,43) 1.0944 calculate D2E/DX2 analytically ! ! R30 R(26,44) 1.0907 calculate D2E/DX2 analytically ! ! R31 R(27,28) 1.527 calculate D2E/DX2 analytically ! ! R32 R(27,41) 1.0925 calculate D2E/DX2 analytically ! ! R33 R(27,42) 1.0915 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.5257 calculate D2E/DX2 analytically ! ! R35 R(28,33) 1.4424 calculate D2E/DX2 analytically ! ! R36 R(28,36) 1.4289 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.0909 calculate D2E/DX2 analytically ! ! R38 R(29,31) 1.0912 calculate D2E/DX2 analytically ! ! R39 R(29,32) 1.091 calculate D2E/DX2 analytically ! ! R40 R(33,34) 1.4263 calculate D2E/DX2 analytically ! ! R41 R(34,35) 1.5241 calculate D2E/DX2 analytically ! ! R42 R(34,39) 1.0958 calculate D2E/DX2 analytically ! ! R43 R(34,40) 1.0914 calculate D2E/DX2 analytically ! ! R44 R(35,36) 1.4229 calculate D2E/DX2 analytically ! ! R45 R(35,37) 1.0897 calculate D2E/DX2 analytically ! ! R46 R(35,38) 1.0963 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.2768 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 106.5885 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 108.9084 calculate D2E/DX2 analytically ! ! A4 A(4,1,15) 109.6127 calculate D2E/DX2 analytically ! ! A5 A(4,1,26) 112.5967 calculate D2E/DX2 analytically ! ! A6 A(15,1,26) 110.6466 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.6134 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 123.5458 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 118.2539 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 118.2003 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 120.8587 calculate D2E/DX2 analytically ! ! A12 A(4,5,14) 120.4986 calculate D2E/DX2 analytically ! ! A13 A(6,5,14) 118.6426 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 120.339 calculate D2E/DX2 analytically ! ! A15 A(5,6,13) 119.5348 calculate D2E/DX2 analytically ! ! A16 A(7,6,13) 120.1262 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 119.3344 calculate D2E/DX2 analytically ! ! A18 A(6,7,12) 120.3393 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 120.3263 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 120.2292 calculate D2E/DX2 analytically ! ! A21 A(7,8,11) 120.0634 calculate D2E/DX2 analytically ! ! A22 A(9,8,11) 119.707 calculate D2E/DX2 analytically ! ! A23 A(4,9,8) 121.0381 calculate D2E/DX2 analytically ! ! A24 A(4,9,10) 119.0622 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 119.8996 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 121.6213 calculate D2E/DX2 analytically ! ! A27 A(1,15,20) 119.7807 calculate D2E/DX2 analytically ! ! A28 A(16,15,20) 118.5944 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 120.5433 calculate D2E/DX2 analytically ! ! A30 A(15,16,25) 119.3624 calculate D2E/DX2 analytically ! ! A31 A(17,16,25) 120.0943 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 120.4647 calculate D2E/DX2 analytically ! ! A33 A(16,17,24) 119.4834 calculate D2E/DX2 analytically ! ! A34 A(18,17,24) 120.0519 calculate D2E/DX2 analytically ! ! A35 A(17,18,19) 119.3309 calculate D2E/DX2 analytically ! ! A36 A(17,18,23) 120.387 calculate D2E/DX2 analytically ! ! A37 A(19,18,23) 120.2818 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 120.1826 calculate D2E/DX2 analytically ! ! A39 A(18,19,22) 120.1368 calculate D2E/DX2 analytically ! ! A40 A(20,19,22) 119.6798 calculate D2E/DX2 analytically ! ! A41 A(15,20,19) 120.8831 calculate D2E/DX2 analytically ! ! A42 A(15,20,21) 119.9196 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 119.193 calculate D2E/DX2 analytically ! ! A44 A(1,26,27) 113.7178 calculate D2E/DX2 analytically ! ! A45 A(1,26,43) 107.9502 calculate D2E/DX2 analytically ! ! A46 A(1,26,44) 109.6924 calculate D2E/DX2 analytically ! ! A47 A(27,26,43) 109.1042 calculate D2E/DX2 analytically ! ! A48 A(27,26,44) 109.0193 calculate D2E/DX2 analytically ! ! A49 A(43,26,44) 107.1475 calculate D2E/DX2 analytically ! ! A50 A(26,27,28) 113.9629 calculate D2E/DX2 analytically ! ! A51 A(26,27,41) 110.298 calculate D2E/DX2 analytically ! ! A52 A(26,27,42) 109.9243 calculate D2E/DX2 analytically ! ! A53 A(28,27,41) 107.7596 calculate D2E/DX2 analytically ! ! A54 A(28,27,42) 107.7015 calculate D2E/DX2 analytically ! ! A55 A(41,27,42) 106.9162 calculate D2E/DX2 analytically ! ! A56 A(27,28,29) 111.7887 calculate D2E/DX2 analytically ! ! A57 A(27,28,33) 110.6826 calculate D2E/DX2 analytically ! ! A58 A(27,28,36) 109.1411 calculate D2E/DX2 analytically ! ! A59 A(29,28,33) 108.4893 calculate D2E/DX2 analytically ! ! A60 A(29,28,36) 110.8805 calculate D2E/DX2 analytically ! ! A61 A(33,28,36) 105.6872 calculate D2E/DX2 analytically ! ! A62 A(28,29,30) 110.4359 calculate D2E/DX2 analytically ! ! A63 A(28,29,31) 110.2969 calculate D2E/DX2 analytically ! ! A64 A(28,29,32) 110.0501 calculate D2E/DX2 analytically ! ! A65 A(30,29,31) 108.8247 calculate D2E/DX2 analytically ! ! A66 A(30,29,32) 108.2413 calculate D2E/DX2 analytically ! ! A67 A(31,29,32) 108.9431 calculate D2E/DX2 analytically ! ! A68 A(28,33,34) 109.1768 calculate D2E/DX2 analytically ! ! A69 A(33,34,35) 103.4701 calculate D2E/DX2 analytically ! ! A70 A(33,34,39) 110.1034 calculate D2E/DX2 analytically ! ! A71 A(33,34,40) 109.0163 calculate D2E/DX2 analytically ! ! A72 A(35,34,39) 111.4891 calculate D2E/DX2 analytically ! ! A73 A(35,34,40) 113.45 calculate D2E/DX2 analytically ! ! A74 A(39,34,40) 109.1533 calculate D2E/DX2 analytically ! ! A75 A(34,35,36) 102.519 calculate D2E/DX2 analytically ! ! A76 A(34,35,37) 113.9328 calculate D2E/DX2 analytically ! ! A77 A(34,35,38) 111.6999 calculate D2E/DX2 analytically ! ! A78 A(36,35,37) 108.2911 calculate D2E/DX2 analytically ! ! A79 A(36,35,38) 111.0693 calculate D2E/DX2 analytically ! ! A80 A(37,35,38) 109.1424 calculate D2E/DX2 analytically ! ! A81 A(28,36,35) 107.1816 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 55.1005 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,3) 172.9552 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -67.6422 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -133.0586 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) 47.0126 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,5) 111.0373 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,9) -68.8916 calculate D2E/DX2 analytically ! ! D8 D(26,1,4,5) -12.5873 calculate D2E/DX2 analytically ! ! D9 D(26,1,4,9) 167.4838 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 4.8002 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,20) -175.8939 calculate D2E/DX2 analytically ! ! D12 D(4,1,15,16) 121.7707 calculate D2E/DX2 analytically ! ! D13 D(4,1,15,20) -58.9234 calculate D2E/DX2 analytically ! ! D14 D(26,1,15,16) -113.467 calculate D2E/DX2 analytically ! ! D15 D(26,1,15,20) 65.8389 calculate D2E/DX2 analytically ! ! D16 D(2,1,26,27) -56.591 calculate D2E/DX2 analytically ! ! D17 D(2,1,26,43) 64.6139 calculate D2E/DX2 analytically ! ! D18 D(2,1,26,44) -178.9554 calculate D2E/DX2 analytically ! ! D19 D(4,1,26,27) -176.6985 calculate D2E/DX2 analytically ! ! D20 D(4,1,26,43) -55.4936 calculate D2E/DX2 analytically ! ! D21 D(4,1,26,44) 60.9371 calculate D2E/DX2 analytically ! ! D22 D(15,1,26,27) 60.2531 calculate D2E/DX2 analytically ! ! D23 D(15,1,26,43) -178.5421 calculate D2E/DX2 analytically ! ! D24 D(15,1,26,44) -62.1114 calculate D2E/DX2 analytically ! ! D25 D(1,4,5,6) 179.9584 calculate D2E/DX2 analytically ! ! D26 D(1,4,5,14) 0.0685 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,6) -0.1126 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,14) 179.9975 calculate D2E/DX2 analytically ! ! D29 D(1,4,9,8) -179.8287 calculate D2E/DX2 analytically ! ! D30 D(1,4,9,10) 0.0727 calculate D2E/DX2 analytically ! ! D31 D(5,4,9,8) 0.2386 calculate D2E/DX2 analytically ! ! D32 D(5,4,9,10) -179.86 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) -0.0375 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9187 calculate D2E/DX2 analytically ! ! D35 D(14,5,6,7) 179.8545 calculate D2E/DX2 analytically ! ! D36 D(14,5,6,13) -0.0268 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) 0.0655 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,12) -179.9587 calculate D2E/DX2 analytically ! ! D39 D(13,6,7,8) 179.946 calculate D2E/DX2 analytically ! ! D40 D(13,6,7,12) -0.0782 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 0.0592 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,11) 179.8273 calculate D2E/DX2 analytically ! ! D43 D(12,7,8,9) -179.9166 calculate D2E/DX2 analytically ! ! D44 D(12,7,8,11) -0.1486 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,4) -0.2147 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,10) 179.8847 calculate D2E/DX2 analytically ! ! D47 D(11,8,9,4) -179.9836 calculate D2E/DX2 analytically ! ! D48 D(11,8,9,10) 0.1158 calculate D2E/DX2 analytically ! ! D49 D(1,15,16,17) 179.1532 calculate D2E/DX2 analytically ! ! D50 D(1,15,16,25) -0.8371 calculate D2E/DX2 analytically ! ! D51 D(20,15,16,17) -0.1607 calculate D2E/DX2 analytically ! ! D52 D(20,15,16,25) 179.849 calculate D2E/DX2 analytically ! ! D53 D(1,15,20,19) -178.9916 calculate D2E/DX2 analytically ! ! D54 D(1,15,20,21) 1.7657 calculate D2E/DX2 analytically ! ! D55 D(16,15,20,19) 0.3352 calculate D2E/DX2 analytically ! ! D56 D(16,15,20,21) -178.9075 calculate D2E/DX2 analytically ! ! D57 D(15,16,17,18) -0.0958 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,24) 179.9408 calculate D2E/DX2 analytically ! ! D59 D(25,16,17,18) 179.8943 calculate D2E/DX2 analytically ! ! D60 D(25,16,17,24) -0.069 calculate D2E/DX2 analytically ! ! D61 D(16,17,18,19) 0.1813 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,23) 179.9928 calculate D2E/DX2 analytically ! ! D63 D(24,17,18,19) -179.8556 calculate D2E/DX2 analytically ! ! D64 D(24,17,18,23) -0.044 calculate D2E/DX2 analytically ! ! D65 D(17,18,19,20) -0.0081 calculate D2E/DX2 analytically ! ! D66 D(17,18,19,22) 179.6615 calculate D2E/DX2 analytically ! ! D67 D(23,18,19,20) -179.8199 calculate D2E/DX2 analytically ! ! D68 D(23,18,19,22) -0.1503 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,15) -0.2535 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,21) 178.9946 calculate D2E/DX2 analytically ! ! D71 D(22,19,20,15) -179.9246 calculate D2E/DX2 analytically ! ! D72 D(22,19,20,21) -0.6765 calculate D2E/DX2 analytically ! ! D73 D(1,26,27,28) 173.2194 calculate D2E/DX2 analytically ! ! D74 D(1,26,27,41) -65.4292 calculate D2E/DX2 analytically ! ! D75 D(1,26,27,42) 52.2202 calculate D2E/DX2 analytically ! ! D76 D(43,26,27,28) 52.6612 calculate D2E/DX2 analytically ! ! D77 D(43,26,27,41) 174.0127 calculate D2E/DX2 analytically ! ! D78 D(43,26,27,42) -68.3379 calculate D2E/DX2 analytically ! ! D79 D(44,26,27,28) -64.0457 calculate D2E/DX2 analytically ! ! D80 D(44,26,27,41) 57.3058 calculate D2E/DX2 analytically ! ! D81 D(44,26,27,42) 174.9552 calculate D2E/DX2 analytically ! ! D82 D(26,27,28,29) -178.8987 calculate D2E/DX2 analytically ! ! D83 D(26,27,28,33) -57.8367 calculate D2E/DX2 analytically ! ! D84 D(26,27,28,36) 58.0732 calculate D2E/DX2 analytically ! ! D85 D(41,27,28,29) 58.3514 calculate D2E/DX2 analytically ! ! D86 D(41,27,28,33) 179.4133 calculate D2E/DX2 analytically ! ! D87 D(41,27,28,36) -64.6767 calculate D2E/DX2 analytically ! ! D88 D(42,27,28,29) -56.6693 calculate D2E/DX2 analytically ! ! D89 D(42,27,28,33) 64.3927 calculate D2E/DX2 analytically ! ! D90 D(42,27,28,36) -179.6973 calculate D2E/DX2 analytically ! ! D91 D(27,28,29,30) -177.1883 calculate D2E/DX2 analytically ! ! D92 D(27,28,29,31) -56.8602 calculate D2E/DX2 analytically ! ! D93 D(27,28,29,32) 63.3671 calculate D2E/DX2 analytically ! ! D94 D(33,28,29,30) 60.4857 calculate D2E/DX2 analytically ! ! D95 D(33,28,29,31) -179.1862 calculate D2E/DX2 analytically ! ! D96 D(33,28,29,32) -58.9589 calculate D2E/DX2 analytically ! ! D97 D(36,28,29,30) -55.1534 calculate D2E/DX2 analytically ! ! D98 D(36,28,29,31) 65.1747 calculate D2E/DX2 analytically ! ! D99 D(36,28,29,32) -174.598 calculate D2E/DX2 analytically ! ! D100 D(27,28,33,34) 122.1533 calculate D2E/DX2 analytically ! ! D101 D(29,28,33,34) -114.8502 calculate D2E/DX2 analytically ! ! D102 D(36,28,33,34) 4.1145 calculate D2E/DX2 analytically ! ! D103 D(27,28,36,35) -144.1156 calculate D2E/DX2 analytically ! ! D104 D(29,28,36,35) 92.3163 calculate D2E/DX2 analytically ! ! D105 D(33,28,36,35) -25.0505 calculate D2E/DX2 analytically ! ! D106 D(28,33,34,35) 16.5608 calculate D2E/DX2 analytically ! ! D107 D(28,33,34,39) -102.7007 calculate D2E/DX2 analytically ! ! D108 D(28,33,34,40) 137.5835 calculate D2E/DX2 analytically ! ! D109 D(33,34,35,36) -30.9994 calculate D2E/DX2 analytically ! ! D110 D(33,34,35,37) -147.7608 calculate D2E/DX2 analytically ! ! D111 D(33,34,35,38) 87.9934 calculate D2E/DX2 analytically ! ! D112 D(39,34,35,36) 87.3041 calculate D2E/DX2 analytically ! ! D113 D(39,34,35,37) -29.4574 calculate D2E/DX2 analytically ! ! D114 D(39,34,35,38) -153.7031 calculate D2E/DX2 analytically ! ! D115 D(40,34,35,36) -148.9765 calculate D2E/DX2 analytically ! ! D116 D(40,34,35,37) 94.262 calculate D2E/DX2 analytically ! ! D117 D(40,34,35,38) -29.9837 calculate D2E/DX2 analytically ! ! D118 D(34,35,36,28) 34.6163 calculate D2E/DX2 analytically ! ! D119 D(37,35,36,28) 155.3503 calculate D2E/DX2 analytically ! ! D120 D(38,35,36,28) -84.8181 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092269 -0.157269 0.061757 2 8 0 -0.239442 -0.313600 1.486053 3 1 0 0.289497 0.371711 1.911043 4 6 0 1.409721 -0.191337 -0.275092 5 6 0 2.032072 0.730910 -1.116078 6 6 0 3.398241 0.647778 -1.382301 7 6 0 4.163837 -0.358899 -0.810805 8 6 0 3.553431 -1.286409 0.030489 9 6 0 2.193228 -1.203314 0.291987 10 1 0 1.723925 -1.928162 0.945213 11 1 0 4.139528 -2.079079 0.480898 12 1 0 5.225614 -0.423109 -1.017154 13 1 0 3.860114 1.376724 -2.038093 14 1 0 1.462139 1.527912 -1.574179 15 6 0 -0.792126 -1.358343 -0.585062 16 6 0 -1.497688 -2.289576 0.175194 17 6 0 -2.140104 -3.363252 -0.437904 18 6 0 -2.088537 -3.520497 -1.817018 19 6 0 -1.384313 -2.595587 -2.582986 20 6 0 -0.741134 -1.527531 -1.971053 21 1 0 -0.183788 -0.826226 -2.581119 22 1 0 -1.330967 -2.708730 -3.659503 23 1 0 -2.588503 -4.356023 -2.292496 24 1 0 -2.683141 -4.077807 0.170002 25 1 0 -1.543129 -2.172067 1.248530 26 6 0 -0.768203 1.165094 -0.369771 27 6 0 -2.240606 1.259115 0.023551 28 6 0 -2.870391 2.622617 -0.252284 29 6 0 -4.331777 2.669960 0.183298 30 1 0 -4.773233 3.635219 -0.068596 31 1 0 -4.900533 1.882271 -0.313479 32 1 0 -4.404876 2.532360 1.263143 33 8 0 -2.152702 3.664732 0.440142 34 6 0 -1.688658 4.623712 -0.508158 35 6 0 -2.520061 4.325723 -1.750319 36 8 0 -2.743483 2.924587 -1.643097 37 1 0 -1.998869 4.518179 -2.687723 38 1 0 -3.467478 4.877377 -1.745915 39 1 0 -0.618939 4.479503 -0.697008 40 1 0 -1.849673 5.626269 -0.107973 41 1 0 -2.824848 0.507586 -0.512597 42 1 0 -2.355165 1.049992 1.088689 43 1 0 -0.220124 1.991052 0.094019 44 1 0 -0.680366 1.287305 -1.450002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440389 0.000000 3 H 1.960975 0.964388 0.000000 4 C 1.539675 2.415847 2.520141 0.000000 5 C 2.586306 3.608582 3.511275 1.394675 0.000000 6 C 3.862261 4.731220 4.537248 2.425745 1.394347 7 C 4.349305 4.966535 4.790903 2.810733 2.413565 8 C 3.816682 4.177428 4.115715 2.426532 2.774658 9 C 2.524027 2.852240 2.954021 1.399843 2.397882 10 H 2.686097 2.598871 2.877469 2.145793 3.378540 11 H 4.666598 4.827280 4.782721 3.403959 3.858463 12 H 5.432734 6.012061 5.794077 3.894280 3.397095 13 H 4.731155 5.664200 5.418028 3.401678 2.146841 14 H 2.816435 3.956206 3.854693 2.155503 1.081616 15 C 1.533216 2.384631 3.223900 2.511197 3.552892 16 C 2.556327 2.684403 3.645498 3.613640 4.821817 17 C 3.836876 4.076089 5.036910 4.763277 5.884652 18 C 4.338915 4.961211 5.890905 5.069383 5.961978 19 C 3.822229 4.803673 5.639396 4.348956 4.988896 20 C 2.535934 3.698230 4.442971 3.047601 3.677255 21 H 2.727759 4.099728 4.673175 2.874041 3.079132 22 H 4.678899 5.779690 6.568561 5.030196 5.441522 23 H 5.422474 6.011381 6.950114 6.115580 6.972126 24 H 4.700527 4.676848 5.627256 5.661649 6.856456 25 H 2.751879 2.282524 3.204411 3.868337 5.176939 26 C 1.546528 2.431092 2.636341 2.567532 2.930363 27 C 2.573510 2.935473 3.278953 3.939274 4.453485 28 C 3.942632 4.308721 4.442010 5.122325 5.325302 29 C 5.097198 5.229341 5.442722 6.431325 6.778412 30 H 6.025893 6.210102 6.340401 7.274207 7.472912 31 H 5.236404 5.457649 5.845229 6.642336 7.073246 32 H 5.222645 5.049754 5.208197 6.602592 7.095084 33 O 4.358470 4.536698 4.355672 5.298272 5.342422 34 C 5.072577 5.518528 5.276849 5.730529 5.419161 35 C 5.410639 6.099070 6.077286 6.166305 5.834969 36 O 4.408321 5.152442 5.324289 5.369313 5.281656 37 H 5.749311 6.622845 6.601399 6.294348 5.749953 38 H 6.325138 6.914627 6.912975 7.186254 6.916280 39 H 4.727871 5.280493 4.949863 5.109816 4.610361 40 H 6.047032 6.357343 6.021865 6.670541 6.328409 41 H 2.870349 3.369461 3.948624 4.298427 4.899360 42 H 2.762746 2.548247 2.851414 4.192274 4.920433 43 H 2.152365 2.692500 2.486676 2.748720 2.850383 44 H 2.172111 3.373089 3.616015 2.816959 2.788978 6 7 8 9 10 6 C 0.000000 7 C 1.387857 0.000000 8 C 2.400238 1.393071 0.000000 9 C 2.771613 2.410909 1.387601 0.000000 10 H 3.854364 3.391069 2.143748 1.082753 0.000000 11 H 3.384785 2.151303 1.083837 2.142600 2.464447 12 H 2.149285 1.083547 2.153843 3.393808 4.286944 13 H 1.083859 2.147294 3.386055 3.855435 4.938186 14 H 2.135402 3.382597 3.856017 3.387722 4.284894 15 C 4.713733 5.060772 4.389526 3.115379 2.999491 16 C 5.918105 6.062390 5.151804 3.849217 3.332018 17 C 6.903152 6.993201 6.078569 4.896513 4.347783 18 C 6.904218 7.078159 6.343203 5.305728 4.969941 19 C 5.902023 6.239020 5.738076 4.796113 4.749188 20 C 4.713069 5.174032 4.744217 3.719805 3.839482 21 H 4.054724 4.717441 4.582474 3.747951 4.157962 22 H 6.230345 6.620397 6.284615 5.504589 5.580776 23 H 7.855417 7.985392 7.248595 6.283635 5.913907 24 H 7.856463 7.853239 6.834193 5.661852 4.964288 25 H 6.268168 6.332290 5.314408 3.976659 3.290157 26 C 4.318806 5.180935 4.984636 3.849332 4.184270 27 C 5.843522 6.658153 6.328555 5.078829 5.169691 28 C 6.668783 7.660401 7.525020 6.369789 6.576574 29 C 8.142082 9.074011 8.823418 7.588792 7.641647 30 H 8.799069 9.817081 9.672930 8.489582 8.613483 31 H 8.457896 9.350560 9.034841 7.759438 7.745137 32 H 8.452139 9.278118 8.912748 7.644173 7.586800 33 O 6.575430 7.592967 7.565816 6.527399 6.823768 34 C 6.515268 7.692184 7.918280 7.047234 7.528948 35 C 6.977751 8.216013 8.458996 7.546944 8.024238 36 O 6.555352 7.693182 7.757867 6.719764 7.085637 37 H 6.768524 8.080077 8.479974 7.693363 8.283280 38 H 8.072163 9.302149 9.510049 8.554031 8.972636 39 H 5.593699 6.804266 7.154276 6.417227 7.017412 40 H 7.345059 8.513432 8.774841 7.946586 8.423137 41 H 6.285131 7.048506 6.647992 5.362427 5.361848 42 H 6.274492 6.934727 6.441278 5.138093 5.052619 43 H 4.132369 5.055699 4.998551 4.008421 4.456916 44 H 4.128996 5.156051 5.171159 4.182732 4.675136 11 12 13 14 15 11 H 0.000000 12 H 2.483139 0.000000 13 H 4.285553 2.479174 0.000000 14 H 4.939851 4.275570 2.447111 0.000000 15 C 5.096757 6.105289 5.588848 3.793486 0.000000 16 C 5.649422 7.078714 6.859041 5.137519 1.393916 17 C 6.475112 7.951967 7.812208 6.179868 2.420405 18 C 6.793151 7.983132 7.708313 6.176788 2.805941 19 C 6.337743 7.131804 6.601528 5.111089 2.423461 20 C 5.489729 6.142618 5.441569 3.787830 1.397210 21 H 5.443955 5.645363 4.636918 3.043842 2.153478 22 H 6.889535 7.429322 6.802001 5.486270 3.400895 23 H 7.625128 8.840516 8.632135 7.179441 3.889523 24 H 7.116205 8.792870 8.800101 7.186766 3.397285 25 H 5.735023 7.349017 7.251954 5.539781 2.142011 26 C 5.944251 6.234367 4.924368 2.560598 2.532718 27 C 7.215179 7.723819 6.440729 4.041698 3.052800 28 C 8.472453 8.683707 7.073970 4.660108 4.503106 29 C 9.716221 10.116911 8.585692 6.161369 5.417263 30 H 10.601531 10.832670 9.138621 6.751844 6.407154 31 H 9.901819 10.409072 8.943087 6.496040 5.239690 32 H 9.740848 10.328644 8.974615 6.594026 5.621868 33 O 8.519694 8.560006 6.894243 4.657314 5.304102 34 C 8.937191 8.575350 6.608517 4.543996 6.049352 35 C 9.505259 9.115066 7.034631 4.869979 6.054106 36 O 8.770625 8.666336 6.794070 4.432010 4.823974 37 H 9.552166 8.910683 6.679703 4.707468 6.356959 38 H 10.545971 10.207648 8.126102 5.962343 6.883988 39 H 8.188130 7.635241 5.611387 3.716478 5.841487 40 H 9.776998 9.353143 7.374664 5.469405 7.080313 41 H 7.495358 8.119773 6.911675 4.532801 2.760236 42 H 7.234744 8.004549 6.965142 4.678791 3.323343 43 H 5.976806 6.059616 4.644528 2.414000 3.465081 44 H 6.188076 6.163884 4.579279 2.159546 2.785689 16 17 18 19 20 16 C 0.000000 17 C 1.393329 0.000000 18 C 2.415196 1.389007 0.000000 19 C 2.777419 2.400398 1.392156 0.000000 20 C 2.399888 2.770837 2.410629 1.388843 0.000000 21 H 3.385998 3.854483 3.386888 2.138200 1.083809 22 H 3.861138 3.385529 2.151192 1.083760 2.143361 23 H 3.398466 2.150853 1.083581 2.152578 3.393591 24 H 2.145482 1.083987 2.147649 3.385687 3.854791 25 H 1.080705 2.149269 3.393127 3.858122 3.379990 26 C 3.572658 4.732090 5.078639 4.406885 3.132901 27 C 3.628792 4.646430 5.124012 4.731384 3.740623 28 C 5.118270 6.033108 6.387294 5.905103 4.971080 29 C 5.712191 6.448951 6.881507 6.638212 5.928987 30 H 6.774351 7.486545 7.840207 7.525283 6.821375 31 H 5.405780 5.928825 6.273583 6.129084 5.628046 32 H 5.734671 6.540719 7.175646 7.086068 6.353405 33 O 5.996085 7.082633 7.531693 6.994378 5.896269 34 C 6.949604 8.000020 8.258399 7.517700 6.393407 35 C 6.965274 7.809427 7.858360 7.063129 6.121593 36 O 5.660891 6.430667 6.480610 5.762209 4.892680 37 H 7.402230 8.197475 8.086190 7.141030 6.216601 38 H 7.676975 8.448715 8.510629 7.802913 6.964660 39 H 6.881379 7.993115 8.210611 7.362038 6.141871 40 H 7.928725 9.000261 9.308126 8.598905 7.475078 41 H 3.171518 3.931646 4.297571 3.998917 3.257401 42 H 3.566855 4.674768 5.422508 5.264409 4.314017 43 H 4.467946 5.712954 6.125374 5.436815 4.112956 44 H 4.012899 4.978239 5.023207 4.105611 2.863301 21 22 23 24 25 21 H 0.000000 22 H 2.454130 0.000000 23 H 4.280819 2.482675 0.000000 24 H 4.938441 4.285773 2.479971 0.000000 25 H 4.280806 4.941842 4.289677 2.468744 0.000000 26 C 3.032649 5.113273 6.123161 5.607705 3.788938 27 C 3.919624 5.489638 6.083985 5.357240 3.709455 28 C 4.953365 6.511699 7.276217 6.716329 5.196447 29 C 6.088607 7.259634 7.650686 6.946261 5.688278 30 H 6.876065 8.061606 8.577804 7.994760 6.774435 31 H 5.892862 6.709319 6.941059 6.377548 5.490874 32 H 6.623899 7.819871 7.961884 6.917633 5.506492 33 O 5.759631 7.622556 8.484677 7.765389 5.923960 34 C 6.021929 7.988968 9.199413 8.784380 7.020665 35 C 5.717603 7.385287 8.698928 8.621691 7.222796 36 O 4.636865 6.147792 7.311157 7.233567 5.981491 37 H 5.645224 7.322476 8.902546 9.084371 7.775679 38 H 6.634099 8.110210 9.291233 9.191368 7.897119 39 H 5.647123 7.807308 9.191913 8.845349 6.991611 40 H 7.108187 9.074945 10.245202 9.743769 7.921371 41 H 3.610129 4.741243 5.184456 4.638087 3.453246 42 H 4.658601 6.141848 6.380584 5.219759 3.326652 43 H 3.885195 6.116441 7.182620 6.550060 4.518274 44 H 2.448066 4.612317 6.016471 5.951466 4.471430 26 27 28 29 30 26 C 0.000000 27 C 1.526929 0.000000 28 C 2.560736 1.527040 0.000000 29 C 3.907629 2.527647 1.525655 0.000000 30 H 4.715134 3.473984 2.163311 1.090898 0.000000 31 H 4.194480 2.752658 2.161789 1.091204 1.774542 32 H 4.214405 2.800323 2.158543 1.091029 1.767913 33 O 2.970015 2.443005 1.442406 2.409130 2.669619 34 C 3.581679 3.450779 2.338022 3.358769 3.268782 35 C 3.868397 3.553702 2.295085 3.124539 2.895129 36 O 2.935797 2.409232 1.428864 2.433769 2.665321 37 H 4.258007 4.246286 3.206879 4.135352 3.916190 38 H 4.791753 4.210469 2.769727 3.056397 2.461981 39 H 3.333867 3.676943 2.952091 4.223097 4.285543 40 H 4.597847 4.386589 3.175629 3.871103 3.537377 41 H 2.163910 1.092515 2.131477 2.725980 3.711527 42 H 2.158426 1.091502 2.129980 2.711278 3.724213 43 H 1.094394 2.150127 2.746400 4.168282 4.843607 44 H 1.090665 2.146277 2.830865 4.232282 4.916559 31 32 33 34 35 31 H 0.000000 32 H 1.775959 0.000000 33 O 3.360906 2.651770 0.000000 34 C 4.227238 3.858639 1.426271 0.000000 35 C 3.701570 3.981160 2.317322 1.524137 0.000000 36 O 2.739922 3.370505 2.288388 2.299515 1.422883 37 H 4.583089 5.034053 3.245855 2.204059 1.089682 38 H 3.616100 3.928390 2.824533 2.181877 1.096330 39 H 5.022425 4.686883 2.075907 1.095792 2.178848 40 H 4.833994 4.240435 2.059097 1.091419 2.199578 41 H 2.497574 3.122411 3.365571 4.270063 4.025298 42 H 3.022857 2.535580 2.701569 3.970595 4.337923 43 H 4.699374 4.378585 2.579896 3.074102 3.760583 44 H 4.410837 4.773185 3.375290 3.610448 3.564640 36 37 38 39 40 36 O 0.000000 37 H 2.045784 0.000000 38 H 2.085217 1.781247 0.000000 39 H 2.797594 2.422529 3.061484 0.000000 40 H 3.233356 2.811625 2.420947 1.782342 0.000000 41 H 2.669559 4.636624 4.585752 4.547105 5.226433 42 H 3.335799 5.139705 4.890920 4.238483 4.757083 43 H 3.202561 4.157931 4.718213 2.641432 3.988863 44 H 2.640915 3.702560 4.554577 3.280381 4.689876 41 42 43 44 41 H 0.000000 42 H 1.754686 0.000000 43 H 3.058307 2.536407 0.000000 44 H 2.466880 3.050610 1.758148 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 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 0.776287 -0.049069 -0.636005 2 8 0 0.769843 0.076588 -2.070887 3 1 0 0.596903 -0.797589 -2.439602 4 6 0 1.800228 -1.132462 -0.250771 5 6 0 1.534768 -2.154797 0.659986 6 6 0 2.504505 -3.108358 0.967453 7 6 0 3.755123 -3.054861 0.368088 8 6 0 4.032418 -2.038038 -0.542859 9 6 0 3.066737 -1.088638 -0.845409 10 1 0 3.288626 -0.299528 -1.552815 11 1 0 5.006103 -1.983381 -1.015778 12 1 0 4.508486 -3.796259 0.606514 13 1 0 2.274681 -3.894435 1.677392 14 1 0 0.568651 -2.223958 1.141367 15 6 0 1.227595 1.306597 -0.079907 16 6 0 1.446344 2.402232 -0.913414 17 6 0 1.839340 3.628845 -0.382056 18 6 0 2.017157 3.778610 0.987357 19 6 0 1.802376 2.688494 1.826175 20 6 0 1.414125 1.465082 1.295697 21 1 0 1.267254 0.622782 1.961732 22 1 0 1.942620 2.789256 2.896088 23 1 0 2.322924 4.733082 1.399228 24 1 0 2.005647 4.469271 -1.046174 25 1 0 1.308104 2.292861 -1.979646 26 6 0 -0.654668 -0.386316 -0.156025 27 6 0 -1.705118 0.631931 -0.593335 28 6 0 -3.139374 0.223396 -0.264911 29 6 0 -4.148301 1.261514 -0.746571 30 1 0 -5.159696 0.972498 -0.457416 31 1 0 -3.923478 2.237393 -0.313164 32 1 0 -4.113451 1.340480 -1.834180 33 8 0 -3.460443 -1.043776 -0.874605 34 6 0 -3.856035 -1.964956 0.139882 35 6 0 -4.158348 -1.068671 1.334986 36 8 0 -3.256253 0.014972 1.143830 37 1 0 -3.941057 -1.528620 2.298644 38 1 0 -5.198273 -0.721606 1.328606 39 1 0 -3.037707 -2.660708 0.356742 40 1 0 -4.722356 -2.529019 -0.210142 41 1 0 -1.516931 1.598036 -0.119187 42 1 0 -1.643695 0.789998 -1.671582 43 1 0 -0.921257 -1.369855 -0.555123 44 1 0 -0.668224 -0.466179 0.931628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541225 0.2049216 0.1537489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.0810327300 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.89D-07 NBFU= 722 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385360/Gau-562092.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -963.212037760 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 722 NBasis= 726 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 722 NOA= 80 NOB= 80 NVA= 642 NVB= 642 **** Warning!!: The largest alpha MO coefficient is 0.11603416D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 45 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 5.14D-14 1.00D-09 XBig12= 2.46D+02 5.90D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.14D-14 1.00D-09 XBig12= 5.18D+01 1.24D+00. 132 vectors produced by pass 2 Test12= 5.14D-14 1.00D-09 XBig12= 5.11D-01 6.79D-02. 132 vectors produced by pass 3 Test12= 5.14D-14 1.00D-09 XBig12= 1.96D-03 3.36D-03. 132 vectors produced by pass 4 Test12= 5.14D-14 1.00D-09 XBig12= 5.43D-06 1.53D-04. 123 vectors produced by pass 5 Test12= 5.14D-14 1.00D-09 XBig12= 9.23D-09 5.26D-06. 33 vectors produced by pass 6 Test12= 5.14D-14 1.00D-09 XBig12= 1.10D-11 1.88D-07. 3 vectors produced by pass 7 Test12= 5.14D-14 1.00D-09 XBig12= 1.28D-14 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 819 with 135 vectors. Isotropic polarizability for W= 0.000000 228.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13557 -19.13011 -19.12812 -10.27599 -10.24476 Alpha occ. eigenvalues -- -10.22717 -10.22551 -10.18471 -10.18014 -10.17719 Alpha occ. eigenvalues -- -10.17664 -10.17582 -10.17526 -10.17283 -10.17122 Alpha occ. eigenvalues -- -10.17020 -10.17004 -10.16922 -10.16838 -10.16601 Alpha occ. eigenvalues -- -10.16275 -10.15942 -1.09178 -1.03348 -0.99754 Alpha occ. eigenvalues -- -0.86680 -0.85652 -0.81628 -0.79202 -0.75339 Alpha occ. eigenvalues -- -0.75004 -0.74537 -0.74319 -0.71700 -0.68009 Alpha occ. eigenvalues -- -0.64022 -0.63378 -0.61165 -0.60458 -0.60108 Alpha occ. eigenvalues -- -0.57632 -0.56902 -0.53293 -0.52029 -0.51714 Alpha occ. eigenvalues -- -0.49997 -0.49537 -0.47996 -0.46635 -0.46315 Alpha occ. eigenvalues -- -0.44970 -0.44835 -0.44359 -0.44021 -0.43211 Alpha occ. eigenvalues -- -0.42749 -0.42443 -0.41959 -0.41900 -0.40369 Alpha occ. eigenvalues -- -0.39350 -0.38254 -0.37512 -0.36765 -0.36296 Alpha occ. eigenvalues -- -0.36190 -0.35547 -0.35102 -0.34631 -0.34488 Alpha occ. eigenvalues -- -0.34318 -0.33739 -0.31945 -0.29535 -0.27826 Alpha occ. eigenvalues -- -0.26266 -0.26038 -0.25705 -0.25331 -0.24208 Alpha virt. eigenvalues -- -0.02417 -0.01906 -0.01216 -0.00541 -0.00454 Alpha virt. eigenvalues -- 0.00619 0.00892 0.01239 0.01638 0.02216 Alpha virt. eigenvalues -- 0.02905 0.03050 0.03593 0.04023 0.04297 Alpha virt. eigenvalues -- 0.04563 0.05052 0.05217 0.05764 0.06083 Alpha virt. eigenvalues -- 0.06676 0.06896 0.07141 0.07651 0.08158 Alpha virt. eigenvalues -- 0.08429 0.08760 0.09087 0.09385 0.09843 Alpha virt. eigenvalues -- 0.10142 0.10741 0.11027 0.11383 0.11724 Alpha virt. eigenvalues -- 0.11924 0.12291 0.12696 0.12958 0.13164 Alpha virt. eigenvalues -- 0.13985 0.14227 0.14356 0.14608 0.15056 Alpha virt. eigenvalues -- 0.15240 0.15366 0.15510 0.15882 0.16151 Alpha virt. eigenvalues -- 0.16205 0.16382 0.16746 0.17467 0.17481 Alpha virt. eigenvalues -- 0.17914 0.18143 0.18172 0.18509 0.18846 Alpha virt. eigenvalues -- 0.19195 0.19307 0.19449 0.19860 0.20179 Alpha virt. eigenvalues -- 0.20245 0.20377 0.20770 0.21160 0.21192 Alpha virt. eigenvalues -- 0.21270 0.21764 0.21849 0.22125 0.22597 Alpha virt. eigenvalues -- 0.22754 0.23175 0.23470 0.23587 0.23838 Alpha virt. eigenvalues -- 0.24280 0.24608 0.24756 0.24928 0.25169 Alpha virt. eigenvalues -- 0.25694 0.26001 0.26075 0.26496 0.26775 Alpha virt. eigenvalues -- 0.27199 0.27377 0.27647 0.27943 0.28386 Alpha virt. eigenvalues -- 0.28570 0.28891 0.29545 0.29726 0.30349 Alpha virt. eigenvalues -- 0.30445 0.30991 0.31261 0.31714 0.32061 Alpha virt. eigenvalues -- 0.32441 0.32491 0.33005 0.33153 0.33173 Alpha virt. eigenvalues -- 0.33980 0.34521 0.34771 0.35128 0.35401 Alpha virt. eigenvalues -- 0.35766 0.36274 0.36909 0.37178 0.37434 Alpha virt. eigenvalues -- 0.37971 0.38355 0.38986 0.40095 0.40708 Alpha virt. eigenvalues -- 0.41398 0.42508 0.42588 0.43087 0.44857 Alpha virt. eigenvalues -- 0.45728 0.46112 0.46736 0.47263 0.47612 Alpha virt. eigenvalues -- 0.48386 0.49066 0.49809 0.50094 0.50577 Alpha virt. eigenvalues -- 0.50819 0.51642 0.51732 0.52204 0.52402 Alpha virt. eigenvalues -- 0.52453 0.52812 0.53907 0.54131 0.54709 Alpha virt. eigenvalues -- 0.55317 0.55678 0.55739 0.56436 0.56839 Alpha virt. eigenvalues -- 0.57546 0.57716 0.58286 0.58823 0.59186 Alpha virt. eigenvalues -- 0.59455 0.60126 0.60623 0.60999 0.61430 Alpha virt. eigenvalues -- 0.61877 0.62509 0.62617 0.63418 0.64035 Alpha virt. eigenvalues -- 0.64627 0.64776 0.64841 0.65263 0.65480 Alpha virt. eigenvalues -- 0.65831 0.66143 0.66370 0.66869 0.67141 Alpha virt. eigenvalues -- 0.67784 0.68275 0.68490 0.68623 0.69259 Alpha virt. eigenvalues -- 0.69816 0.69999 0.70592 0.71150 0.71475 Alpha virt. eigenvalues -- 0.72264 0.72587 0.73181 0.73367 0.73795 Alpha virt. eigenvalues -- 0.74085 0.75046 0.75620 0.75734 0.76225 Alpha virt. eigenvalues -- 0.76671 0.77344 0.77908 0.78147 0.78167 Alpha virt. eigenvalues -- 0.78496 0.79790 0.80090 0.80416 0.80726 Alpha virt. eigenvalues -- 0.81351 0.81511 0.81619 0.82085 0.82549 Alpha virt. eigenvalues -- 0.82767 0.83094 0.83489 0.84502 0.84931 Alpha virt. eigenvalues -- 0.85214 0.85766 0.86625 0.87249 0.87704 Alpha virt. eigenvalues -- 0.87866 0.89402 0.90488 0.90934 0.91482 Alpha virt. eigenvalues -- 0.92279 0.93522 0.93568 0.95151 0.96423 Alpha virt. eigenvalues -- 0.97385 0.97891 0.98691 0.99413 1.00795 Alpha virt. eigenvalues -- 1.01167 1.02070 1.02397 1.03051 1.03854 Alpha virt. eigenvalues -- 1.04125 1.05161 1.05953 1.07072 1.07522 Alpha virt. eigenvalues -- 1.08463 1.09000 1.09624 1.11221 1.11820 Alpha virt. eigenvalues -- 1.12864 1.13532 1.14089 1.15427 1.16196 Alpha virt. eigenvalues -- 1.16859 1.17829 1.18600 1.19114 1.20326 Alpha virt. eigenvalues -- 1.20764 1.20875 1.21738 1.22447 1.23443 Alpha virt. eigenvalues -- 1.23918 1.24419 1.25011 1.25068 1.25905 Alpha virt. eigenvalues -- 1.26320 1.26659 1.27661 1.27735 1.28083 Alpha virt. eigenvalues -- 1.28755 1.29592 1.30252 1.30956 1.31166 Alpha virt. eigenvalues -- 1.31622 1.33294 1.34270 1.34782 1.34845 Alpha virt. eigenvalues -- 1.35453 1.36249 1.36573 1.37101 1.37549 Alpha virt. eigenvalues -- 1.38282 1.38544 1.38649 1.39509 1.40246 Alpha virt. eigenvalues -- 1.40650 1.41519 1.43417 1.44060 1.44777 Alpha virt. eigenvalues -- 1.45810 1.47745 1.48096 1.48304 1.49551 Alpha virt. eigenvalues -- 1.49969 1.50579 1.51010 1.51351 1.51789 Alpha virt. eigenvalues -- 1.53184 1.54453 1.55365 1.57011 1.57549 Alpha virt. eigenvalues -- 1.57798 1.58076 1.58241 1.59300 1.60341 Alpha virt. eigenvalues -- 1.61456 1.62426 1.63101 1.63389 1.64647 Alpha virt. eigenvalues -- 1.66194 1.66500 1.67228 1.68142 1.69271 Alpha virt. eigenvalues -- 1.70929 1.72493 1.73988 1.76471 1.77927 Alpha virt. eigenvalues -- 1.78751 1.79420 1.80343 1.80718 1.81471 Alpha virt. eigenvalues -- 1.82449 1.82589 1.83597 1.84140 1.85441 Alpha virt. eigenvalues -- 1.86499 1.87619 1.88480 1.89128 1.91377 Alpha virt. eigenvalues -- 1.93356 1.94514 1.95491 1.97615 1.98472 Alpha virt. eigenvalues -- 1.99770 2.01177 2.01308 2.02187 2.03531 Alpha virt. eigenvalues -- 2.04273 2.06343 2.10005 2.13404 2.14488 Alpha virt. eigenvalues -- 2.16793 2.17964 2.18890 2.19435 2.21393 Alpha virt. eigenvalues -- 2.22528 2.23223 2.23583 2.24541 2.25045 Alpha virt. eigenvalues -- 2.26305 2.27326 2.27471 2.28702 2.29323 Alpha virt. eigenvalues -- 2.30765 2.32406 2.33893 2.34509 2.34822 Alpha virt. eigenvalues -- 2.36204 2.37315 2.37725 2.38385 2.39319 Alpha virt. eigenvalues -- 2.41402 2.41821 2.42897 2.44288 2.46215 Alpha virt. eigenvalues -- 2.46915 2.47981 2.50063 2.50849 2.52831 Alpha virt. eigenvalues -- 2.53273 2.54244 2.56941 2.58268 2.61713 Alpha virt. eigenvalues -- 2.62749 2.66428 2.67209 2.67529 2.67748 Alpha virt. eigenvalues -- 2.68429 2.68579 2.69182 2.71825 2.73998 Alpha virt. eigenvalues -- 2.75340 2.75558 2.76304 2.77195 2.77408 Alpha virt. eigenvalues -- 2.78221 2.78602 2.78960 2.80739 2.81071 Alpha virt. eigenvalues -- 2.82344 2.84279 2.85090 2.85565 2.85593 Alpha virt. eigenvalues -- 2.86672 2.86774 2.88478 2.89883 2.91745 Alpha virt. eigenvalues -- 2.92524 2.93761 2.94486 2.95100 2.95730 Alpha virt. eigenvalues -- 2.97424 2.98519 2.98989 2.99454 3.01093 Alpha virt. eigenvalues -- 3.03632 3.04958 3.07783 3.08722 3.09305 Alpha virt. eigenvalues -- 3.11470 3.12501 3.13080 3.13830 3.14167 Alpha virt. eigenvalues -- 3.15442 3.16205 3.18423 3.19570 3.21200 Alpha virt. eigenvalues -- 3.22213 3.23177 3.24296 3.24560 3.26044 Alpha virt. eigenvalues -- 3.27266 3.28809 3.29758 3.30978 3.31278 Alpha virt. eigenvalues -- 3.31830 3.32040 3.33440 3.33689 3.34122 Alpha virt. eigenvalues -- 3.34933 3.35623 3.36220 3.36793 3.37245 Alpha virt. eigenvalues -- 3.37630 3.38655 3.39818 3.40429 3.41361 Alpha virt. eigenvalues -- 3.42119 3.42743 3.43628 3.45654 3.46519 Alpha virt. eigenvalues -- 3.47799 3.48428 3.48656 3.50255 3.51286 Alpha virt. eigenvalues -- 3.51553 3.52563 3.52922 3.53601 3.53962 Alpha virt. eigenvalues -- 3.54822 3.56491 3.56531 3.57822 3.58703 Alpha virt. eigenvalues -- 3.59007 3.59483 3.60132 3.60952 3.61456 Alpha virt. eigenvalues -- 3.62340 3.62585 3.63016 3.63698 3.64688 Alpha virt. eigenvalues -- 3.65805 3.66522 3.67167 3.68136 3.69042 Alpha virt. eigenvalues -- 3.69880 3.70463 3.71461 3.72309 3.73299 Alpha virt. eigenvalues -- 3.75235 3.75296 3.76575 3.76881 3.77724 Alpha virt. eigenvalues -- 3.78237 3.78818 3.79570 3.79969 3.81551 Alpha virt. eigenvalues -- 3.82916 3.83829 3.84467 3.85505 3.85951 Alpha virt. eigenvalues -- 3.87515 3.89201 3.90628 3.91073 3.92293 Alpha virt. eigenvalues -- 3.93410 3.93994 3.94330 3.95333 3.95912 Alpha virt. eigenvalues -- 3.97021 3.97204 3.97971 3.99945 4.00769 Alpha virt. eigenvalues -- 4.01319 4.02516 4.05067 4.05098 4.08505 Alpha virt. eigenvalues -- 4.10373 4.12088 4.14795 4.16721 4.18305 Alpha virt. eigenvalues -- 4.19590 4.22768 4.24068 4.25122 4.27376 Alpha virt. eigenvalues -- 4.28981 4.30187 4.33283 4.35012 4.38519 Alpha virt. eigenvalues -- 4.44971 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-0.000002 19 C -0.000442 0.287288 -0.188569 0.271322 0.060287 -0.000006 20 C 0.051957 0.482910 0.047855 0.250781 0.093704 -0.000256 21 H -0.000367 0.015703 0.003488 0.000662 -0.000148 -0.000000 22 H 0.000087 0.000648 -0.000909 -0.000132 -0.000049 -0.000000 23 H -0.000419 -0.000304 -0.000245 -0.000089 0.000003 0.000000 24 H -0.005487 0.000349 -0.000550 0.000002 0.000007 -0.000000 25 H 0.541195 -0.001621 -0.002214 -0.000609 -0.000198 -0.000000 26 C -0.001621 10.250177 1.326864 -0.390968 -0.213450 0.010650 27 C -0.002214 1.326864 9.617527 -0.635000 -0.993568 0.046965 28 C -0.000609 -0.390968 -0.635000 9.552985 -0.634019 -0.074588 29 C -0.000198 -0.213450 -0.993568 -0.634019 7.256710 0.399782 30 H -0.000000 0.010650 0.046965 -0.074588 0.399782 0.566112 31 H -0.000003 -0.000934 0.016830 -0.054856 0.399101 -0.025735 32 H -0.000000 -0.001537 -0.005556 0.011813 0.365071 -0.024722 33 O -0.000001 0.018602 -0.080935 0.290392 -0.159964 -0.006792 34 C -0.000031 0.121186 0.126334 -0.495534 -0.120838 -0.006693 35 C 0.000017 0.077235 -0.044542 -0.185289 -0.093300 0.001101 36 O 0.000002 0.018145 -0.159484 0.341217 -0.130724 -0.007047 37 H 0.000000 0.002955 0.020522 -0.015006 -0.015573 -0.000023 38 H -0.000000 0.004922 -0.005025 -0.017283 0.055536 0.000884 39 H 0.000000 -0.001852 0.068016 -0.013290 -0.030432 -0.000044 40 H 0.000000 0.000298 -0.022346 -0.003349 0.022234 0.000022 41 H -0.000368 -0.000010 0.379001 -0.047752 -0.006306 -0.000024 42 H -0.000080 -0.042621 0.391093 -0.056572 -0.010469 0.000115 43 H -0.000116 0.486350 -0.064007 -0.027227 -0.013388 -0.000003 44 H -0.000025 0.392245 -0.025736 0.031030 0.017310 -0.000005 31 32 33 34 35 36 1 C 0.003770 -0.001281 0.036777 -0.033604 0.015072 0.049818 2 O 0.000019 -0.000073 -0.000399 -0.001528 0.000378 -0.000048 3 H -0.000004 0.000014 -0.000262 0.000822 -0.000111 0.000037 4 C 0.000163 -0.000514 0.019291 -0.031879 0.029295 0.023887 5 C 0.000186 -0.000052 -0.006107 0.015847 -0.009541 -0.002213 6 C 0.000025 0.000008 -0.001001 0.003614 0.002289 -0.000372 7 C -0.000000 -0.000001 0.000050 0.001873 -0.000190 0.000110 8 C -0.000004 -0.000005 0.000429 -0.000774 -0.000829 -0.000050 9 C -0.000067 -0.000063 0.002571 0.011243 -0.013089 0.000745 10 H 0.000000 0.000000 -0.000001 0.000014 -0.000008 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 12 H 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000010 0.000002 0.000000 14 H -0.000001 0.000000 0.000198 -0.001730 0.001435 -0.000688 15 C -0.000512 0.000432 -0.002665 0.117963 -0.094934 0.048719 16 C -0.001999 0.000055 0.005951 0.029544 -0.025323 0.010573 17 C -0.000726 -0.000058 0.000398 0.001678 -0.000088 0.001620 18 C 0.000332 -0.000023 -0.000186 0.000167 -0.000951 -0.001014 19 C -0.001254 0.000067 0.000215 -0.020574 0.017752 -0.012283 20 C 0.003806 -0.000035 -0.001591 -0.058017 0.046379 -0.022674 21 H 0.000003 -0.000000 0.000043 0.000258 -0.000217 0.000198 22 H 0.000000 -0.000000 -0.000000 0.000004 -0.000010 0.000004 23 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 0.000001 -0.000002 -0.000000 25 H -0.000003 -0.000000 -0.000001 -0.000031 0.000017 0.000002 26 C -0.000934 -0.001537 0.018602 0.121186 0.077235 0.018145 27 C 0.016830 -0.005556 -0.080935 0.126334 -0.044542 -0.159484 28 C -0.054856 0.011813 0.290392 -0.495534 -0.185289 0.341217 29 C 0.399101 0.365071 -0.159964 -0.120838 -0.093300 -0.130724 30 H -0.025735 -0.024722 -0.006792 -0.006693 0.001101 -0.007047 31 H 0.547991 -0.030755 0.010162 0.001216 0.000846 -0.005480 32 H -0.030755 0.538226 -0.002729 -0.000563 0.003033 0.010175 33 O 0.010162 -0.002729 8.120264 0.265343 -0.071084 -0.012181 34 C 0.001216 -0.000563 0.265343 5.399613 -0.105498 -0.055496 35 C 0.000846 0.003033 -0.071084 -0.105498 5.437506 0.225526 36 O -0.005480 0.010175 -0.012181 -0.055496 0.225526 8.068836 37 H -0.000065 0.000049 0.009506 -0.017389 0.409812 -0.037322 38 H 0.000639 -0.000485 -0.009511 -0.054175 0.404047 -0.068938 39 H 0.000112 0.000054 -0.067076 0.455090 -0.074883 -0.009897 40 H -0.000056 -0.000109 -0.041962 0.386292 -0.003448 0.009245 41 H 0.001336 0.000029 0.008547 -0.003643 0.007178 -0.001870 42 H 0.000099 0.000583 -0.002244 0.008574 -0.003673 0.007863 43 H -0.000045 0.000023 0.006084 -0.004591 0.006048 0.001574 44 H 0.000030 -0.000037 0.001385 -0.000108 -0.001934 -0.004143 37 38 39 40 41 42 1 C -0.002244 0.004476 -0.006441 0.001088 0.037347 -0.011721 2 O -0.000002 0.000003 0.000038 0.000003 -0.002281 -0.001757 3 H 0.000000 -0.000000 0.000001 0.000000 0.000236 -0.001178 4 C -0.001666 0.000833 -0.008472 0.000954 0.011777 -0.004951 5 C 0.000411 -0.000106 0.001968 -0.000923 -0.002463 0.003301 6 C 0.000879 -0.000043 0.005821 -0.000204 -0.000810 -0.000154 7 C 0.000034 -0.000002 0.000070 -0.000013 -0.000067 0.000260 8 C -0.000013 0.000006 -0.000264 0.000017 0.000364 0.000493 9 C 0.000039 0.000065 -0.000608 0.000024 -0.002011 0.009227 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000023 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H -0.000001 -0.000007 -0.000060 0.000005 0.000012 -0.000005 15 C 0.001816 0.000614 0.004358 -0.000856 -0.045958 0.019857 16 C 0.000147 0.000141 0.000159 -0.000120 -0.042065 0.044580 17 C 0.000003 -0.000007 -0.000017 -0.000005 -0.007049 0.009436 18 C -0.000007 0.000007 0.000011 -0.000001 -0.003093 0.000823 19 C -0.000471 -0.000096 -0.000682 0.000063 0.011026 -0.003806 20 C -0.000937 -0.000295 -0.002450 0.000419 0.039411 -0.028618 21 H 0.000000 0.000000 0.000008 -0.000000 0.000042 -0.000015 22 H 0.000000 -0.000000 0.000000 -0.000000 -0.000014 0.000000 23 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 H -0.000000 0.000000 -0.000000 -0.000000 -0.000008 0.000003 25 H 0.000000 -0.000000 0.000000 0.000000 -0.000368 -0.000080 26 C 0.002955 0.004922 -0.001852 0.000298 -0.000010 -0.042621 27 C 0.020522 -0.005025 0.068016 -0.022346 0.379001 0.391093 28 C -0.015006 -0.017283 -0.013290 -0.003349 -0.047752 -0.056572 29 C -0.015573 0.055536 -0.030432 0.022234 -0.006306 -0.010469 30 H -0.000023 0.000884 -0.000044 0.000022 -0.000024 0.000115 31 H -0.000065 0.000639 0.000112 -0.000056 0.001336 0.000099 32 H 0.000049 -0.000485 0.000054 -0.000109 0.000029 0.000583 33 O 0.009506 -0.009511 -0.067076 -0.041962 0.008547 -0.002244 34 C -0.017389 -0.054175 0.455090 0.386292 -0.003643 0.008574 35 C 0.409812 0.404047 -0.074883 -0.003448 0.007178 -0.003673 36 O -0.037322 -0.068938 -0.009897 0.009245 -0.001870 0.007863 37 H 0.585966 -0.049121 -0.006815 0.003987 -0.000061 0.000017 38 H -0.049121 0.625539 0.006704 -0.008675 0.000063 0.000086 39 H -0.006815 0.006704 0.634465 -0.056518 -0.000108 -0.000083 40 H 0.003987 -0.008675 -0.056518 0.606418 0.000070 -0.000016 41 H -0.000061 0.000063 -0.000108 0.000070 0.562996 -0.037196 42 H 0.000017 0.000086 -0.000083 -0.000016 -0.037196 0.556951 43 H -0.000142 0.000016 0.000248 0.000118 0.007726 -0.005795 44 H -0.000183 0.000000 -0.000726 0.000009 -0.007250 0.007280 43 44 1 C -0.027675 -0.049564 2 O -0.018087 0.014059 3 H 0.003466 -0.000586 4 C 0.029099 -0.052978 5 C 0.018508 -0.030746 6 C -0.028065 0.021666 7 C 0.001334 -0.002770 8 C -0.001716 -0.001269 9 C -0.008775 -0.004708 10 H -0.000005 0.000079 11 H -0.000000 -0.000001 12 H -0.000001 -0.000001 13 H 0.000047 0.000014 14 H -0.002257 0.000920 15 C -0.041733 0.008875 16 C -0.023205 0.033372 17 C 0.002865 -0.000738 18 C -0.000609 0.001279 19 C 0.001725 0.025073 20 C 0.035990 -0.034891 21 H -0.000379 0.000904 22 H -0.000002 -0.000016 23 H 0.000000 0.000001 24 H -0.000002 -0.000000 25 H -0.000116 -0.000025 26 C 0.486350 0.392245 27 C -0.064007 -0.025736 28 C -0.027227 0.031030 29 C -0.013388 0.017310 30 H -0.000003 -0.000005 31 H -0.000045 0.000030 32 H 0.000023 -0.000037 33 O 0.006084 0.001385 34 C -0.004591 -0.000108 35 C 0.006048 -0.001934 36 O 0.001574 -0.004143 37 H -0.000142 -0.000183 38 H 0.000016 0.000000 39 H 0.000248 -0.000726 40 H 0.000118 0.000009 41 H 0.007726 -0.007250 42 H -0.005795 0.007280 43 H 0.570483 -0.045562 44 H -0.045562 0.573732 Mulliken charges: 1 1 C 1.063616 2 O -0.378815 3 H 0.217158 4 C 0.558373 5 C -0.186876 6 C -0.347654 7 C -0.100368 8 C -0.397837 9 C -0.337421 10 H 0.112472 11 H 0.084318 12 H 0.083410 13 H 0.081742 14 H 0.100648 15 C 0.649359 16 C 0.283281 17 C -0.232386 18 C -0.069459 19 C -0.294416 20 C -0.851404 21 H 0.094390 22 H 0.080957 23 H 0.081011 24 H 0.081758 25 H 0.117447 26 C -0.419821 27 C -0.477301 28 C -0.212444 29 C -0.271009 30 H 0.117417 31 H 0.135828 32 H 0.138967 33 O -0.329518 34 C 0.066001 35 C 0.043995 36 O -0.286373 37 H 0.110899 38 H 0.109186 39 H 0.103598 40 H 0.107339 41 H 0.143243 42 H 0.150292 43 H 0.141684 44 H 0.134715 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.063616 2 O -0.161657 4 C 0.558373 5 C -0.086228 6 C -0.265911 7 C -0.016958 8 C -0.313520 9 C -0.224949 15 C 0.649359 16 C 0.400728 17 C -0.150628 18 C 0.011551 19 C -0.213459 20 C -0.757015 26 C -0.143423 27 C -0.183767 28 C -0.212444 29 C 0.121204 33 O -0.329518 34 C 0.276938 35 C 0.264080 36 O -0.286373 APT charges: 1 1 C 0.573988 2 O -0.652011 3 H 0.258203 4 C -0.048056 5 C -0.069186 6 C -0.018478 7 C -0.047776 8 C -0.003841 9 C -0.089115 10 H 0.063872 11 H 0.021410 12 H 0.026922 13 H 0.022521 14 H 0.044500 15 C -0.000405 16 C -0.089323 17 C 0.001196 18 C -0.051114 19 C -0.001925 20 C -0.091509 21 H 0.046444 22 H 0.023770 23 H 0.025917 24 H 0.019565 25 H 0.076012 26 C -0.039065 27 C -0.018720 28 C 0.888496 29 C -0.064842 30 H -0.019509 31 H 0.001660 32 H 0.007227 33 O -0.741922 34 C 0.425470 35 C 0.433135 36 O -0.740437 37 H -0.008229 38 H -0.067790 39 H -0.058124 40 H -0.033160 41 H -0.007822 42 H 0.010614 43 H -0.021150 44 H 0.012590 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.573988 2 O -0.393809 4 C -0.048056 5 C -0.024686 6 C 0.004043 7 C -0.020854 8 C 0.017569 9 C -0.025243 15 C -0.000405 16 C -0.013311 17 C 0.020761 18 C -0.025197 19 C 0.021846 20 C -0.045065 26 C -0.047625 27 C -0.015927 28 C 0.888496 29 C -0.075464 33 O -0.741922 34 C 0.334186 35 C 0.357116 36 O -0.740437 Electronic spatial extent (au): = 7384.5297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0759 Y= -1.6536 Z= 0.9783 Tot= 2.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.4385 YY= -124.0027 ZZ= -130.9144 XY= 2.5682 XZ= -3.2712 YZ= -3.9916 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0133 YY= 2.4492 ZZ= -4.4625 XY= 2.5682 XZ= -3.2712 YZ= -3.9916 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.2842 YYY= 2.5146 ZZZ= -2.2693 XYY= -2.7130 XXY= -35.5332 XXZ= 4.5846 XZZ= -4.9404 YZZ= -2.7501 YYZ= 10.8403 XYZ= 13.0367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5595.8684 YYYY= -3141.0151 ZZZZ= -924.5315 XXXY= -14.6007 XXXZ= -150.1182 YYYX= 87.4775 YYYZ= -52.0667 ZZZX= -10.3793 ZZZY= 14.6902 XXYY= -1425.7046 XXZZ= -1171.0338 YYZZ= -669.0324 XXYZ= -51.2496 YYXZ= 23.3621 ZZXY= 33.0918 N-N= 1.816081032730D+03 E-N=-5.876253166268D+03 KE= 9.591784213186D+02 Exact polarizability: 232.355 -3.557 256.137 -2.234 -13.753 198.394 Approx polarizability: 317.326 5.073 374.659 -8.798 -32.254 348.475 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2268 -2.2321 -0.0006 -0.0006 0.0002 2.1984 Low frequencies --- 20.4783 32.1859 38.7958 Diagonal vibrational polarizability: 95.1893926 20.6677626 15.9465486 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 20.4734 32.1822 38.7924 Red. masses -- 4.1900 3.8386 3.7391 Frc consts -- 0.0010 0.0023 0.0033 IR Inten -- 0.1246 0.0461 0.0329 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 0.01 -0.03 -0.00 0.01 0.01 0.03 2 8 0.06 0.02 -0.04 0.02 -0.06 -0.01 -0.00 0.00 0.03 3 1 0.11 0.02 -0.06 0.06 -0.07 0.01 -0.04 0.01 0.04 4 6 0.01 -0.01 -0.04 0.02 -0.02 0.02 -0.00 -0.00 0.02 5 6 -0.01 -0.05 -0.08 -0.05 -0.14 -0.13 -0.02 -0.01 0.01 6 6 -0.01 -0.04 -0.08 -0.04 -0.13 -0.13 -0.04 -0.04 -0.01 7 6 0.01 -0.00 -0.02 0.03 -0.00 0.02 -0.04 -0.06 -0.02 8 6 0.04 0.03 0.02 0.09 0.12 0.18 -0.02 -0.05 -0.01 9 6 0.04 0.03 0.02 0.08 0.11 0.17 -0.01 -0.02 0.02 10 1 0.06 0.06 0.06 0.13 0.20 0.29 0.00 -0.02 0.02 11 1 0.06 0.06 0.07 0.14 0.21 0.30 -0.03 -0.06 -0.01 12 1 0.01 -0.00 -0.02 0.03 0.00 0.03 -0.05 -0.08 -0.04 13 1 -0.03 -0.07 -0.12 -0.09 -0.23 -0.25 -0.05 -0.04 -0.02 14 1 -0.03 -0.08 -0.13 -0.10 -0.23 -0.25 -0.02 0.00 0.02 15 6 -0.02 -0.02 0.00 -0.00 -0.02 -0.03 0.02 0.01 0.02 16 6 -0.00 0.00 0.04 -0.06 -0.02 -0.04 -0.20 0.07 0.03 17 6 -0.04 -0.00 0.08 -0.09 0.00 -0.06 -0.21 0.08 0.02 18 6 -0.09 -0.03 0.09 -0.06 0.02 -0.07 -0.01 0.03 -0.00 19 6 -0.10 -0.06 0.05 -0.00 0.02 -0.05 0.21 -0.02 -0.01 20 6 -0.07 -0.05 0.01 0.02 -0.00 -0.03 0.22 -0.03 -0.01 21 1 -0.08 -0.07 -0.01 0.06 -0.00 -0.02 0.40 -0.07 -0.02 22 1 -0.14 -0.08 0.06 0.02 0.03 -0.06 0.37 -0.06 -0.03 23 1 -0.11 -0.04 0.12 -0.08 0.03 -0.08 -0.02 0.04 -0.01 24 1 -0.03 0.01 0.10 -0.13 -0.00 -0.07 -0.38 0.12 0.03 25 1 0.03 0.03 0.03 -0.08 -0.03 -0.04 -0.35 0.10 0.05 26 6 0.00 -0.03 -0.09 0.01 -0.02 0.00 0.01 0.03 0.05 27 6 0.00 -0.05 -0.12 0.02 0.00 0.03 0.01 0.02 0.02 28 6 0.01 -0.00 -0.05 0.02 0.03 0.04 0.01 -0.00 -0.03 29 6 0.00 -0.05 -0.15 0.04 0.08 0.10 0.00 -0.04 -0.11 30 1 0.01 -0.01 -0.09 0.03 0.09 0.10 -0.00 -0.05 -0.14 31 1 0.03 -0.00 -0.28 0.07 0.05 0.15 -0.03 -0.02 -0.15 32 1 -0.03 -0.19 -0.16 0.03 0.13 0.11 0.04 -0.09 -0.11 33 8 -0.02 -0.07 0.10 -0.03 0.06 -0.01 0.06 -0.03 0.00 34 6 0.03 0.04 0.22 -0.06 0.04 -0.04 0.06 -0.01 0.02 35 6 0.05 0.17 0.12 -0.00 -0.00 0.00 -0.03 0.02 -0.03 36 8 0.04 0.16 -0.03 0.04 -0.03 0.03 -0.05 0.04 -0.03 37 1 0.08 0.28 0.17 -0.00 -0.05 -0.02 -0.06 0.06 -0.00 38 1 0.05 0.16 0.10 0.01 0.04 0.04 -0.04 -0.01 -0.09 39 1 0.05 0.08 0.27 -0.09 -0.01 -0.09 0.07 0.03 0.08 40 1 0.04 -0.02 0.30 -0.10 0.10 -0.06 0.09 -0.06 0.00 41 1 0.03 -0.02 -0.18 0.05 -0.01 0.04 -0.02 0.02 0.03 42 1 -0.02 -0.11 -0.13 0.01 0.02 0.03 0.05 0.02 0.02 43 1 0.03 -0.04 -0.10 -0.01 -0.01 -0.02 0.01 0.02 0.08 44 1 -0.03 -0.03 -0.09 0.02 -0.04 -0.00 0.02 0.07 0.05 4 5 6 A A A Frequencies -- 41.5066 50.9052 61.6394 Red. masses -- 4.2102 4.0187 4.5528 Frc consts -- 0.0043 0.0061 0.0102 IR Inten -- 0.3007 0.3897 0.1103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.04 0.01 0.03 -0.04 -0.05 0.01 -0.08 2 8 -0.06 0.03 0.04 0.06 0.03 -0.04 -0.01 0.03 -0.07 3 1 -0.04 0.02 0.05 0.04 0.04 -0.04 -0.03 0.05 -0.10 4 6 -0.04 0.03 0.02 -0.03 0.00 -0.00 -0.05 0.01 -0.05 5 6 -0.08 -0.04 -0.08 -0.09 0.02 0.00 -0.05 0.04 -0.02 6 6 -0.09 -0.07 -0.12 -0.15 -0.03 0.02 -0.01 0.11 0.08 7 6 -0.07 -0.01 -0.05 -0.13 -0.09 0.05 0.02 0.15 0.16 8 6 -0.02 0.07 0.05 -0.07 -0.11 0.05 0.02 0.12 0.12 9 6 -0.01 0.09 0.09 -0.02 -0.06 0.02 -0.02 0.05 0.01 10 1 0.02 0.15 0.17 0.03 -0.08 0.02 -0.02 0.03 -0.01 11 1 0.00 0.12 0.11 -0.06 -0.16 0.07 0.04 0.15 0.17 12 1 -0.07 -0.03 -0.08 -0.17 -0.13 0.06 0.05 0.22 0.25 13 1 -0.13 -0.13 -0.20 -0.20 -0.01 0.02 -0.01 0.13 0.11 14 1 -0.10 -0.09 -0.13 -0.10 0.06 -0.02 -0.07 0.01 -0.07 15 6 0.01 0.04 0.02 0.01 0.03 -0.02 -0.03 -0.02 -0.04 16 6 0.11 0.00 -0.01 -0.00 0.04 -0.01 -0.05 0.02 0.01 17 6 0.20 -0.01 -0.04 -0.04 0.04 0.00 0.05 -0.03 0.05 18 6 0.18 0.01 -0.04 -0.08 0.04 0.01 0.18 -0.12 0.04 19 6 0.07 0.05 -0.01 -0.06 0.03 -0.01 0.19 -0.15 -0.00 20 6 -0.02 0.07 0.02 -0.02 0.02 -0.02 0.08 -0.10 -0.04 21 1 -0.09 0.10 0.04 -0.01 0.02 -0.03 0.10 -0.13 -0.08 22 1 0.05 0.07 -0.01 -0.09 0.03 -0.00 0.28 -0.22 -0.01 23 1 0.25 -0.00 -0.06 -0.11 0.05 0.02 0.27 -0.16 0.07 24 1 0.28 -0.05 -0.06 -0.05 0.05 0.01 0.04 0.00 0.08 25 1 0.13 -0.02 -0.01 0.02 0.04 -0.02 -0.13 0.08 0.01 26 6 -0.03 0.06 0.07 0.00 0.05 -0.07 -0.05 -0.01 -0.11 27 6 -0.04 0.03 0.05 -0.00 0.05 -0.05 -0.06 -0.02 -0.10 28 6 -0.04 -0.04 -0.01 0.02 0.02 0.00 -0.05 -0.01 -0.02 29 6 -0.08 -0.12 -0.10 -0.03 0.02 0.09 -0.08 -0.00 0.06 30 1 -0.07 -0.16 -0.12 -0.00 -0.01 0.14 -0.06 -0.01 0.11 31 1 -0.15 -0.08 -0.14 -0.02 0.01 0.11 -0.05 -0.01 0.06 32 1 -0.04 -0.17 -0.10 -0.09 0.05 0.09 -0.14 0.02 0.05 33 8 0.06 -0.08 0.02 0.00 0.04 -0.02 -0.09 -0.00 -0.01 34 6 0.12 -0.08 0.05 0.23 -0.05 -0.01 -0.01 -0.02 0.00 35 6 -0.02 -0.06 -0.00 0.22 -0.11 0.04 0.06 -0.04 0.04 36 8 -0.10 0.01 -0.01 0.10 -0.01 0.01 0.03 -0.02 -0.01 37 1 -0.03 0.00 0.02 0.34 -0.12 0.01 0.13 -0.05 0.01 38 1 -0.04 -0.14 -0.07 0.19 -0.22 0.12 0.06 -0.05 0.11 39 1 0.18 0.01 0.11 0.35 0.06 -0.10 0.01 -0.02 -0.06 40 1 0.19 -0.18 0.04 0.28 -0.16 0.06 -0.03 -0.02 0.06 41 1 -0.10 0.03 0.07 0.01 0.05 -0.06 -0.04 -0.00 -0.14 42 1 -0.01 0.05 0.05 -0.04 0.04 -0.06 -0.11 -0.05 -0.11 43 1 -0.02 0.05 0.09 0.00 0.05 -0.09 -0.04 -0.01 -0.11 44 1 -0.01 0.08 0.07 -0.02 0.03 -0.08 -0.06 -0.01 -0.11 7 8 9 A A A Frequencies -- 77.7365 119.7653 164.8123 Red. masses -- 3.5804 3.9922 3.7274 Frc consts -- 0.0127 0.0337 0.0597 IR Inten -- 3.9488 3.3922 2.3737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.01 0.02 0.01 -0.10 -0.06 -0.03 0.05 2 8 -0.08 -0.07 0.01 -0.03 0.03 -0.09 -0.14 -0.07 0.05 3 1 -0.09 -0.07 0.02 -0.12 0.06 -0.10 -0.19 -0.08 0.09 4 6 -0.02 -0.04 -0.01 -0.01 -0.03 -0.11 -0.07 -0.03 0.02 5 6 0.04 -0.04 0.00 -0.05 0.01 -0.08 -0.03 -0.04 0.01 6 6 0.09 0.01 0.02 -0.06 0.04 0.03 0.02 -0.00 -0.00 7 6 0.08 0.07 0.01 -0.02 0.05 0.12 0.02 0.06 -0.02 8 6 0.03 0.07 -0.01 0.01 -0.01 0.06 -0.04 0.07 -0.03 9 6 -0.02 0.01 -0.02 0.01 -0.05 -0.06 -0.08 0.02 -0.01 10 1 -0.07 0.01 -0.04 0.04 -0.09 -0.09 -0.14 0.04 -0.01 11 1 0.02 0.11 -0.02 0.04 -0.02 0.12 -0.05 0.11 -0.04 12 1 0.13 0.12 0.03 -0.01 0.09 0.23 0.05 0.10 -0.02 13 1 0.13 0.02 0.03 -0.09 0.08 0.07 0.07 -0.02 -0.00 14 1 0.04 -0.08 0.01 -0.08 0.01 -0.13 -0.02 -0.07 0.03 15 6 -0.03 -0.06 -0.00 0.05 -0.02 -0.08 -0.00 -0.04 0.02 16 6 -0.03 -0.07 -0.01 0.06 0.01 -0.04 0.00 -0.06 0.01 17 6 -0.03 -0.07 -0.01 -0.01 0.00 0.02 -0.02 -0.05 0.00 18 6 -0.03 -0.06 -0.01 -0.08 -0.03 0.03 -0.04 -0.03 0.00 19 6 -0.03 -0.06 -0.01 -0.06 -0.07 -0.01 -0.02 -0.03 0.01 20 6 -0.03 -0.06 -0.00 0.01 -0.06 -0.07 -0.00 -0.04 0.02 21 1 -0.04 -0.06 0.00 0.01 -0.09 -0.10 0.00 -0.03 0.02 22 1 -0.04 -0.05 -0.01 -0.11 -0.10 -0.00 -0.03 -0.02 0.01 23 1 -0.03 -0.06 -0.01 -0.15 -0.03 0.08 -0.07 -0.02 -0.00 24 1 -0.02 -0.07 -0.01 -0.01 0.03 0.06 -0.02 -0.05 -0.00 25 1 -0.03 -0.07 -0.01 0.09 0.04 -0.05 0.00 -0.07 0.01 26 6 -0.04 -0.04 0.04 0.03 0.04 -0.03 -0.04 0.09 0.12 27 6 0.01 0.04 0.10 0.03 0.13 0.16 0.02 0.07 -0.06 28 6 -0.02 0.08 0.00 0.05 0.01 0.08 0.06 0.04 -0.05 29 6 0.04 0.11 -0.06 -0.01 -0.08 0.01 -0.05 -0.06 -0.03 30 1 0.02 0.15 -0.08 -0.01 -0.15 -0.03 -0.02 -0.19 -0.07 31 1 0.06 0.11 -0.08 -0.11 -0.05 -0.01 -0.18 -0.05 0.02 32 1 0.08 0.08 -0.06 0.03 -0.11 0.01 -0.03 -0.01 -0.02 33 8 -0.04 0.10 -0.02 0.22 -0.02 0.06 0.17 0.00 -0.03 34 6 0.25 0.01 0.00 -0.00 0.01 0.00 -0.03 0.05 -0.07 35 6 0.03 -0.04 -0.03 -0.10 0.03 -0.03 0.17 0.04 0.02 36 8 -0.12 0.10 0.00 -0.03 -0.01 0.06 0.15 0.03 -0.05 37 1 0.05 0.01 -0.01 -0.22 0.02 -0.00 0.31 -0.02 -0.04 38 1 -0.02 -0.20 -0.11 -0.08 0.07 -0.14 0.18 0.05 0.20 39 1 0.44 0.23 0.02 -0.09 -0.05 0.11 -0.18 -0.14 -0.14 40 1 0.40 -0.23 0.02 -0.00 0.08 -0.11 -0.17 0.26 -0.06 41 1 0.03 -0.01 0.19 -0.00 0.04 0.36 -0.00 0.13 -0.17 42 1 0.06 0.14 0.11 0.04 0.34 0.20 0.07 -0.07 -0.08 43 1 -0.08 -0.00 -0.01 -0.05 0.10 -0.11 -0.09 0.05 0.27 44 1 -0.02 -0.09 0.03 0.11 -0.07 -0.04 -0.04 0.26 0.13 10 11 12 A A A Frequencies -- 189.2446 207.2250 216.0484 Red. masses -- 3.4388 3.8298 2.3784 Frc consts -- 0.0726 0.0969 0.0654 IR Inten -- 1.6406 3.5216 0.4510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.03 0.01 -0.01 -0.01 -0.01 0.02 2 8 0.11 -0.04 -0.00 -0.16 -0.00 -0.01 -0.02 0.12 0.03 3 1 0.13 -0.05 0.00 -0.01 -0.04 0.01 -0.08 0.17 -0.05 4 6 -0.00 0.05 0.09 0.00 0.07 -0.04 -0.02 -0.05 -0.06 5 6 0.03 0.04 0.10 -0.05 0.09 -0.03 -0.03 -0.05 -0.07 6 6 0.01 -0.00 0.00 -0.10 0.06 -0.01 -0.01 -0.01 -0.00 7 6 -0.03 -0.03 -0.09 -0.09 0.02 0.01 0.02 0.03 0.07 8 6 -0.03 0.02 -0.03 -0.03 0.00 0.02 -0.00 -0.01 0.01 9 6 -0.01 0.06 0.07 0.01 0.04 -0.01 -0.03 -0.06 -0.07 10 1 -0.03 0.08 0.09 0.05 0.03 -0.01 -0.03 -0.08 -0.09 11 1 -0.05 0.01 -0.07 -0.02 -0.04 0.04 0.01 -0.00 0.03 12 1 -0.05 -0.09 -0.19 -0.12 -0.01 0.02 0.05 0.09 0.15 13 1 0.03 -0.02 -0.02 -0.14 0.07 -0.01 -0.01 0.01 0.02 14 1 0.04 0.05 0.14 -0.06 0.12 -0.05 -0.04 -0.08 -0.10 15 6 -0.14 0.01 0.01 -0.09 0.03 -0.03 -0.02 -0.01 0.08 16 6 -0.16 0.00 0.00 -0.09 0.05 -0.01 -0.04 -0.03 0.04 17 6 -0.02 -0.04 -0.02 -0.00 0.01 0.02 -0.01 -0.01 -0.03 18 6 0.12 -0.07 -0.04 0.07 -0.04 0.01 0.03 0.04 -0.04 19 6 0.01 -0.03 -0.02 -0.01 -0.04 -0.00 0.02 0.08 0.00 20 6 -0.14 0.01 0.01 -0.10 0.01 -0.02 -0.01 0.05 0.07 21 1 -0.19 0.02 0.02 -0.15 0.00 -0.04 -0.02 0.09 0.12 22 1 0.07 -0.04 -0.02 0.01 -0.07 -0.00 0.04 0.13 -0.00 23 1 0.28 -0.11 -0.06 0.17 -0.08 0.02 0.07 0.05 -0.09 24 1 0.02 -0.05 -0.03 0.03 0.02 0.04 -0.02 -0.05 -0.08 25 1 -0.21 0.01 0.01 -0.12 0.07 -0.01 -0.06 -0.07 0.05 26 6 -0.04 -0.08 -0.14 0.05 -0.07 0.10 -0.00 -0.07 -0.03 27 6 0.02 0.07 0.06 0.09 -0.13 0.00 0.03 -0.01 0.07 28 6 0.04 0.03 0.01 0.10 -0.05 0.01 0.01 -0.01 -0.00 29 6 -0.02 -0.04 0.01 0.25 0.07 -0.02 0.07 0.00 -0.09 30 1 -0.00 -0.06 0.07 0.18 0.18 -0.13 0.07 0.20 0.13 31 1 -0.04 -0.00 -0.05 0.34 0.01 0.06 0.24 0.09 -0.37 32 1 -0.07 -0.10 0.00 0.36 0.13 -0.01 -0.07 -0.28 -0.11 33 8 0.14 0.01 0.01 0.04 -0.04 0.01 -0.01 0.00 -0.00 34 6 0.01 0.03 -0.02 0.04 -0.02 0.02 -0.06 -0.00 -0.03 35 6 0.02 0.03 -0.01 -0.02 0.02 -0.03 0.08 -0.04 0.05 36 8 0.04 0.01 0.01 0.08 -0.05 0.01 0.00 0.01 -0.00 37 1 0.00 0.01 -0.02 -0.15 0.04 0.01 0.24 -0.09 -0.00 38 1 0.03 0.05 -0.01 0.01 0.09 -0.16 0.07 -0.09 0.22 39 1 -0.06 -0.04 0.00 0.06 0.02 0.09 -0.13 -0.11 -0.12 40 1 -0.02 0.10 -0.06 0.08 -0.07 0.01 -0.14 0.11 -0.01 41 1 0.05 -0.04 0.27 0.11 -0.08 -0.10 0.02 -0.08 0.21 42 1 0.03 0.29 0.09 0.10 -0.24 -0.01 0.07 0.14 0.09 43 1 -0.06 0.02 -0.37 0.08 -0.11 0.19 0.00 -0.02 -0.15 44 1 -0.10 -0.31 -0.16 0.09 0.05 0.10 -0.02 -0.19 -0.04 13 14 15 A A A Frequencies -- 224.6940 225.5246 263.5639 Red. masses -- 2.1688 1.2713 4.0842 Frc consts -- 0.0645 0.0381 0.1672 IR Inten -- 1.5028 1.1073 0.2703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.01 2 8 0.03 0.08 0.03 -0.01 -0.01 0.01 0.09 0.01 0.01 3 1 -0.00 0.12 -0.03 -0.03 -0.00 0.01 0.14 0.01 -0.01 4 6 -0.04 -0.05 -0.03 -0.02 -0.01 0.01 -0.10 0.03 0.06 5 6 -0.03 -0.07 -0.04 -0.01 -0.01 0.01 -0.09 0.05 0.08 6 6 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.06 0.06 0.00 7 6 0.03 0.04 0.04 0.00 0.01 -0.01 -0.10 0.09 -0.09 8 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.12 0.13 -0.04 9 6 -0.05 -0.05 -0.05 -0.02 0.00 0.00 -0.13 0.12 0.04 10 1 -0.08 -0.06 -0.07 -0.04 0.01 0.00 -0.19 0.17 0.07 11 1 -0.01 0.03 -0.00 -0.01 0.03 -0.01 -0.13 0.16 -0.07 12 1 0.07 0.10 0.10 0.01 0.02 -0.01 -0.09 0.08 -0.16 13 1 0.04 -0.02 0.01 0.02 -0.01 -0.00 0.00 0.04 -0.01 14 1 -0.03 -0.10 -0.06 -0.01 -0.02 0.01 -0.07 0.04 0.10 15 6 -0.02 -0.02 0.08 0.01 -0.01 0.01 0.09 -0.06 0.03 16 6 -0.03 -0.05 0.04 0.01 -0.01 0.00 0.14 -0.10 -0.01 17 6 -0.02 -0.03 -0.03 -0.00 -0.01 -0.00 0.01 -0.06 -0.03 18 6 0.02 0.03 -0.04 -0.01 0.00 -0.00 -0.13 0.01 -0.02 19 6 0.02 0.06 0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 20 6 -0.01 0.03 0.07 0.01 -0.00 0.01 0.16 -0.06 0.02 21 1 -0.01 0.07 0.12 0.02 -0.00 0.01 0.25 -0.07 0.02 22 1 0.04 0.11 -0.00 0.00 0.01 0.00 0.02 0.03 -0.01 23 1 0.05 0.04 -0.09 -0.03 0.01 -0.01 -0.31 0.07 -0.03 24 1 -0.03 -0.06 -0.08 -0.01 -0.01 -0.01 -0.01 -0.07 -0.05 25 1 -0.05 -0.09 0.05 0.01 -0.02 0.00 0.20 -0.15 -0.01 26 6 -0.02 -0.02 -0.05 -0.01 0.02 0.01 -0.01 -0.06 -0.09 27 6 0.00 -0.01 -0.07 0.00 0.00 -0.03 0.02 -0.03 0.03 28 6 0.02 -0.00 -0.01 0.02 0.00 0.00 0.03 -0.04 0.01 29 6 -0.02 -0.00 0.08 -0.02 -0.01 0.06 0.13 0.03 -0.04 30 1 -0.04 -0.21 -0.20 0.05 0.22 0.52 0.08 0.11 -0.16 31 1 -0.21 -0.11 0.43 0.26 0.10 -0.34 0.17 -0.00 0.02 32 1 0.18 0.34 0.11 -0.41 -0.36 0.02 0.26 0.07 -0.03 33 8 0.04 -0.02 -0.00 0.01 -0.00 -0.01 -0.01 -0.03 0.02 34 6 0.07 0.00 0.03 0.04 0.00 0.00 -0.01 -0.03 0.02 35 6 -0.06 0.07 -0.06 -0.05 0.04 -0.06 -0.00 -0.02 0.02 36 8 0.05 -0.01 -0.01 0.05 -0.03 -0.00 0.02 -0.04 0.01 37 1 -0.25 0.12 0.00 -0.21 0.07 -0.01 -0.01 -0.02 0.02 38 1 -0.04 0.15 -0.25 -0.03 0.11 -0.22 0.00 -0.00 0.01 39 1 0.12 0.10 0.14 0.09 0.07 0.08 -0.02 -0.04 0.02 40 1 0.14 -0.10 0.01 0.10 -0.08 -0.01 -0.02 -0.02 0.02 41 1 0.03 0.01 -0.12 0.01 0.02 -0.07 0.03 -0.08 0.13 42 1 -0.03 -0.07 -0.08 -0.02 -0.04 -0.04 0.01 0.09 0.04 43 1 -0.01 -0.01 -0.08 -0.01 0.00 0.03 0.03 -0.01 -0.22 44 1 -0.07 -0.05 -0.05 -0.02 0.05 0.01 -0.04 -0.20 -0.10 16 17 18 A A A Frequencies -- 287.7683 294.7154 321.5958 Red. masses -- 1.1445 4.2993 2.8634 Frc consts -- 0.0558 0.2200 0.1745 IR Inten -- 110.3174 8.8308 16.8353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.03 0.01 -0.01 2 8 0.02 -0.04 -0.01 -0.11 0.15 0.02 0.16 0.06 -0.00 3 1 0.95 -0.22 -0.01 0.33 0.10 -0.07 -0.28 0.16 -0.05 4 6 -0.01 -0.01 -0.02 0.11 0.10 -0.07 -0.01 -0.00 0.00 5 6 -0.02 -0.01 -0.03 0.06 0.18 -0.02 -0.01 0.00 -0.00 6 6 -0.01 0.01 -0.00 -0.06 0.09 0.00 -0.01 0.01 -0.01 7 6 0.00 0.03 0.02 -0.07 -0.07 -0.04 -0.01 0.02 -0.01 8 6 -0.01 -0.00 -0.02 0.07 -0.04 0.04 -0.01 0.02 -0.01 9 6 -0.02 -0.01 -0.03 0.17 0.08 0.02 -0.02 0.01 -0.01 10 1 -0.02 -0.01 -0.03 0.29 0.09 0.08 -0.04 -0.00 -0.02 11 1 -0.01 -0.00 -0.02 0.10 -0.12 0.08 -0.01 0.02 -0.01 12 1 0.02 0.06 0.05 -0.17 -0.19 -0.08 -0.00 0.03 -0.00 13 1 -0.00 0.02 0.01 -0.14 0.12 0.01 -0.00 -0.00 -0.01 14 1 -0.03 -0.02 -0.05 0.05 0.28 -0.03 -0.01 0.00 -0.00 15 6 -0.00 0.00 0.01 0.00 -0.09 0.10 -0.01 -0.02 0.01 16 6 -0.01 0.00 0.01 0.00 -0.17 0.02 -0.05 -0.04 -0.01 17 6 -0.01 0.01 0.01 -0.04 -0.14 -0.07 -0.02 -0.05 -0.03 18 6 0.01 0.00 0.00 -0.07 -0.07 -0.08 0.01 -0.06 -0.04 19 6 0.01 0.01 0.01 0.01 -0.03 -0.00 -0.03 -0.03 -0.01 20 6 -0.01 0.01 0.01 0.04 -0.07 0.09 -0.04 -0.03 0.01 21 1 -0.03 0.02 0.02 0.07 -0.05 0.12 -0.06 -0.03 0.01 22 1 0.02 0.01 0.00 0.04 0.06 -0.01 -0.03 -0.01 -0.01 23 1 0.02 0.00 -0.00 -0.12 -0.03 -0.14 0.06 -0.07 -0.05 24 1 -0.02 0.01 0.00 -0.06 -0.18 -0.12 -0.02 -0.05 -0.03 25 1 0.00 -0.00 0.01 0.00 -0.27 0.03 -0.08 -0.06 -0.00 26 6 0.00 0.01 0.02 -0.00 -0.03 0.03 0.02 0.07 0.04 27 6 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.03 -0.10 28 6 -0.00 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.02 0.06 29 6 -0.00 -0.00 0.00 -0.09 -0.03 0.03 0.05 0.06 0.02 30 1 -0.00 0.01 0.02 -0.05 -0.12 0.08 0.04 0.18 0.10 31 1 0.00 0.01 -0.02 -0.16 -0.01 0.02 0.17 0.06 -0.04 32 1 -0.02 -0.03 -0.00 -0.16 -0.03 0.02 0.00 0.00 0.02 33 8 0.02 0.01 0.01 0.01 0.03 -0.01 0.14 0.00 0.06 34 6 -0.00 0.00 -0.01 0.01 0.03 -0.02 -0.01 -0.02 -0.03 35 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.08 0.02 36 8 -0.02 0.01 0.01 -0.01 0.03 -0.01 -0.15 0.05 0.06 37 1 0.02 -0.02 -0.00 0.02 0.01 -0.02 0.08 -0.11 -0.01 38 1 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.06 -0.20 0.10 39 1 -0.01 -0.01 -0.02 0.01 0.03 -0.02 -0.08 -0.11 -0.04 40 1 -0.01 0.02 -0.02 0.01 0.02 -0.02 -0.04 0.08 -0.11 41 1 0.00 0.02 -0.04 0.02 0.01 -0.03 0.05 0.11 -0.43 42 1 0.00 -0.06 -0.01 0.02 -0.04 -0.01 -0.16 -0.36 -0.16 43 1 -0.01 0.01 0.05 -0.01 -0.03 0.03 0.01 -0.01 0.25 44 1 0.02 0.06 0.03 -0.02 0.00 0.03 0.08 0.28 0.05 19 20 21 A A A Frequencies -- 343.9348 358.2385 397.3603 Red. masses -- 4.0591 4.2059 2.7616 Frc consts -- 0.2829 0.3180 0.2569 IR Inten -- 4.4033 16.6863 4.2349 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 -0.04 0.04 -0.02 0.01 -0.01 0.00 2 8 0.20 0.03 0.02 -0.09 0.30 0.00 0.02 0.04 0.01 3 1 -0.05 0.09 -0.01 0.53 0.27 -0.22 -0.03 0.08 -0.05 4 6 0.01 0.01 -0.00 -0.07 -0.07 0.06 -0.02 -0.01 0.01 5 6 -0.03 0.01 -0.03 0.05 -0.10 0.12 -0.02 -0.01 0.02 6 6 -0.03 0.02 -0.02 0.12 -0.07 0.07 -0.01 -0.01 0.00 7 6 -0.01 0.05 0.01 0.07 -0.09 -0.04 -0.02 0.02 -0.00 8 6 -0.01 0.02 -0.02 -0.00 -0.02 0.03 -0.02 0.02 -0.00 9 6 -0.01 0.00 -0.04 -0.05 -0.02 0.13 -0.03 0.01 0.00 10 1 -0.03 -0.01 -0.06 -0.04 0.05 0.21 -0.05 0.01 0.00 11 1 -0.01 0.00 -0.02 -0.03 0.07 0.00 -0.03 0.03 -0.00 12 1 -0.01 0.07 0.04 0.09 -0.11 -0.13 -0.00 0.03 -0.01 13 1 -0.03 0.01 -0.03 0.17 -0.07 0.09 0.00 -0.02 -0.00 14 1 -0.04 0.02 -0.05 0.09 -0.15 0.19 -0.01 -0.02 0.02 15 6 0.00 -0.02 0.01 -0.01 0.02 -0.08 -0.01 0.01 -0.03 16 6 -0.08 -0.05 -0.02 0.01 0.03 -0.08 0.01 0.03 -0.02 17 6 -0.04 -0.07 -0.04 -0.00 0.01 -0.03 0.02 0.02 0.00 18 6 0.03 -0.10 -0.05 -0.02 -0.05 -0.02 -0.01 0.01 0.01 19 6 -0.05 -0.05 -0.01 -0.02 -0.08 -0.05 -0.00 -0.01 -0.01 20 6 -0.07 -0.04 0.02 -0.02 -0.04 -0.09 0.01 -0.00 -0.03 21 1 -0.11 -0.04 0.01 -0.04 -0.07 -0.14 0.02 -0.01 -0.05 22 1 -0.06 -0.02 -0.01 -0.02 -0.11 -0.05 -0.01 -0.03 -0.01 23 1 0.11 -0.11 -0.07 -0.03 -0.07 0.02 -0.02 0.00 0.03 24 1 -0.05 -0.06 -0.03 0.00 0.04 0.01 0.03 0.02 0.01 25 1 -0.12 -0.07 -0.01 0.03 0.06 -0.08 0.01 0.05 -0.02 26 6 0.06 0.17 0.14 -0.03 0.07 0.01 0.04 -0.12 0.02 27 6 0.01 0.10 0.10 -0.03 0.04 -0.01 0.05 -0.12 -0.01 28 6 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.04 0.07 0.11 29 6 0.01 -0.05 -0.08 0.06 0.03 -0.03 -0.06 -0.13 -0.07 30 1 -0.01 -0.10 -0.20 0.02 0.11 -0.08 -0.03 -0.36 -0.18 31 1 -0.09 -0.02 -0.10 0.11 0.02 -0.04 -0.37 0.01 -0.24 32 1 0.13 -0.11 -0.08 0.13 0.01 -0.03 0.07 -0.36 -0.08 33 8 -0.18 0.01 -0.03 0.00 -0.02 0.01 -0.04 0.16 0.01 34 6 -0.01 -0.01 0.04 -0.00 -0.02 0.01 0.03 0.09 -0.08 35 6 -0.01 0.02 0.00 -0.00 -0.01 0.00 -0.02 -0.01 -0.02 36 8 0.13 -0.09 -0.01 0.04 -0.04 0.00 0.04 -0.01 0.12 37 1 -0.10 0.04 0.03 -0.03 -0.00 0.01 -0.09 -0.10 -0.04 38 1 0.03 0.14 -0.07 0.01 0.03 -0.03 -0.00 0.03 -0.05 39 1 0.08 0.10 0.03 -0.00 -0.02 0.02 0.07 0.12 -0.10 40 1 0.03 -0.11 0.10 -0.00 -0.02 0.01 0.06 0.05 -0.11 41 1 -0.15 0.08 0.22 -0.06 0.05 -0.02 0.22 -0.04 -0.23 42 1 0.11 0.22 0.13 -0.03 0.01 -0.01 -0.05 -0.34 -0.04 43 1 -0.03 0.10 0.35 -0.04 0.06 0.04 0.09 -0.13 0.02 44 1 0.20 0.35 0.15 0.01 0.10 0.01 0.06 -0.11 0.02 22 23 24 A A A Frequencies -- 404.7960 413.7805 416.1399 Red. masses -- 3.3139 2.8560 2.8593 Frc consts -- 0.3199 0.2881 0.2917 IR Inten -- 2.5989 0.2788 1.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.07 0.09 0.06 -0.00 0.01 0.01 0.01 0.00 0.01 3 1 0.05 0.13 -0.03 0.08 0.00 -0.01 -0.12 0.03 0.01 4 6 -0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 5 6 -0.03 -0.02 -0.00 0.07 0.11 0.15 -0.02 -0.04 -0.05 6 6 -0.03 -0.00 -0.00 -0.06 -0.11 -0.14 0.02 0.04 0.04 7 6 -0.02 0.05 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 8 6 -0.04 0.02 -0.02 0.06 0.12 0.15 -0.02 -0.03 -0.05 9 6 -0.04 0.01 -0.01 -0.07 -0.11 -0.14 0.02 0.04 0.04 10 1 -0.08 0.00 -0.02 -0.15 -0.24 -0.31 0.04 0.07 0.09 11 1 -0.05 0.00 -0.04 0.14 0.26 0.33 -0.05 -0.08 -0.11 12 1 0.00 0.08 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.01 13 1 -0.01 -0.02 -0.02 -0.14 -0.24 -0.31 0.04 0.07 0.09 14 1 -0.04 -0.05 -0.02 0.15 0.25 0.34 -0.05 -0.08 -0.11 15 6 -0.00 0.03 -0.06 -0.00 0.00 -0.00 -0.01 0.00 -0.00 16 6 -0.01 0.04 -0.06 0.06 -0.02 -0.01 0.19 -0.05 -0.03 17 6 0.02 0.01 -0.01 -0.06 0.02 0.00 -0.18 0.05 0.02 18 6 -0.01 -0.03 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 19 6 -0.03 -0.05 -0.03 0.06 -0.02 -0.01 0.19 -0.06 -0.02 20 6 0.00 -0.03 -0.07 -0.06 0.01 -0.00 -0.19 0.05 0.01 21 1 0.02 -0.06 -0.11 -0.13 0.03 0.01 -0.42 0.11 0.04 22 1 -0.05 -0.07 -0.02 0.13 -0.05 -0.02 0.41 -0.12 -0.04 23 1 -0.02 -0.05 0.03 -0.02 -0.00 0.00 -0.03 0.00 0.01 24 1 0.06 0.04 0.02 -0.13 0.04 0.01 -0.41 0.12 0.04 25 1 -0.01 0.07 -0.06 0.14 -0.03 -0.02 0.41 -0.11 -0.05 26 6 0.07 -0.12 0.12 -0.00 -0.00 0.00 0.01 -0.01 0.01 27 6 0.08 -0.12 0.10 0.00 -0.00 0.01 0.01 -0.01 0.00 28 6 0.02 -0.03 -0.10 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.07 -0.02 0.12 -0.00 0.00 0.00 -0.00 -0.01 0.00 30 1 0.02 -0.13 0.35 0.00 0.00 0.01 0.00 -0.02 0.01 31 1 -0.03 -0.09 0.26 0.00 -0.00 0.01 -0.01 -0.00 0.01 32 1 -0.36 0.17 0.13 -0.01 0.01 0.00 -0.02 -0.00 0.00 33 8 0.01 -0.05 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 6 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 6 0.05 0.07 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 36 8 -0.07 0.12 -0.10 0.00 0.00 -0.00 -0.00 0.01 -0.00 37 1 0.16 0.11 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 38 1 0.01 -0.03 0.08 0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 -0.03 0.03 0.06 -0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.05 -0.18 0.24 -0.00 -0.01 0.01 0.01 -0.01 0.00 42 1 0.26 0.01 0.13 0.01 0.00 0.01 0.01 -0.01 0.00 43 1 0.13 -0.15 0.14 0.01 -0.01 0.01 0.01 -0.01 0.01 44 1 0.14 -0.10 0.12 -0.00 -0.00 0.00 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 454.9972 499.7958 535.4795 Red. masses -- 3.8260 3.5880 4.1376 Frc consts -- 0.4667 0.5281 0.6990 IR Inten -- 3.9040 2.4658 20.0825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.14 0.11 0.05 0.06 -0.00 -0.08 0.08 2 8 0.02 0.01 0.19 -0.13 0.00 0.08 0.07 0.01 0.14 3 1 0.05 0.01 0.20 0.01 -0.05 0.15 0.03 0.07 0.03 4 6 0.09 0.14 0.12 0.04 0.02 0.08 0.00 -0.09 -0.11 5 6 0.02 0.01 -0.07 -0.03 -0.01 0.03 -0.01 0.02 -0.03 6 6 -0.03 -0.04 -0.08 -0.03 -0.03 -0.02 -0.02 0.06 0.05 7 6 0.06 0.06 0.12 -0.01 0.06 0.03 -0.07 -0.02 -0.07 8 6 0.00 -0.08 -0.05 -0.02 0.01 -0.04 0.04 0.04 0.02 9 6 0.03 -0.03 -0.06 -0.02 0.01 -0.00 0.04 0.02 -0.05 10 1 0.02 -0.15 -0.20 -0.07 -0.01 -0.04 0.08 0.10 0.06 11 1 -0.05 -0.19 -0.17 -0.04 -0.04 -0.09 0.11 0.08 0.17 12 1 0.08 0.13 0.24 0.02 0.09 0.05 -0.10 -0.05 -0.08 13 1 -0.13 -0.11 -0.20 -0.02 -0.08 -0.09 0.04 0.15 0.16 14 1 -0.04 -0.05 -0.20 -0.05 -0.03 -0.02 0.01 0.13 0.02 15 6 -0.10 0.09 -0.03 0.24 -0.02 -0.01 0.16 -0.05 -0.06 16 6 0.02 0.02 -0.09 -0.01 0.00 -0.04 0.03 0.04 -0.03 17 6 0.05 -0.01 -0.04 -0.11 0.01 -0.02 -0.06 0.06 0.02 18 6 -0.11 -0.06 -0.01 0.12 -0.10 -0.04 0.11 -0.01 0.01 19 6 0.03 -0.09 -0.02 -0.10 -0.01 0.02 -0.08 0.01 -0.02 20 6 0.02 -0.05 -0.06 -0.01 -0.02 0.01 0.01 0.00 -0.07 21 1 0.11 -0.13 -0.15 -0.24 0.01 -0.01 -0.17 0.04 -0.07 22 1 0.12 -0.12 -0.03 -0.32 0.08 0.04 -0.30 0.01 0.00 23 1 -0.19 -0.05 0.03 0.22 -0.13 -0.04 0.15 -0.04 0.04 24 1 0.18 0.00 0.01 -0.32 0.10 0.04 -0.25 0.13 0.06 25 1 0.11 -0.01 -0.10 -0.20 0.01 -0.02 -0.11 0.13 -0.02 26 6 -0.09 -0.01 -0.02 0.10 0.06 -0.11 -0.11 -0.11 0.07 27 6 -0.06 0.03 -0.04 0.06 0.04 -0.07 -0.09 -0.05 0.03 28 6 -0.03 0.02 0.02 0.05 -0.01 0.00 -0.11 0.05 0.01 29 6 0.00 0.04 -0.04 0.03 -0.06 0.03 -0.11 0.15 -0.07 30 1 -0.04 0.12 -0.11 0.06 -0.13 0.07 -0.18 0.28 -0.17 31 1 0.04 0.05 -0.07 -0.01 -0.05 0.04 -0.04 0.15 -0.10 32 1 0.10 0.00 -0.04 -0.02 -0.05 0.03 0.00 0.12 -0.07 33 8 0.03 -0.00 0.02 -0.05 0.01 0.00 0.08 -0.02 0.04 34 6 0.00 -0.01 0.00 -0.02 -0.00 0.00 0.01 -0.02 0.02 35 6 -0.00 -0.01 -0.00 -0.02 -0.02 0.01 0.02 -0.00 -0.01 36 8 0.04 -0.04 0.02 -0.06 0.02 0.01 0.09 -0.07 -0.01 37 1 -0.05 -0.01 0.01 0.02 -0.03 -0.00 -0.06 0.02 0.02 38 1 0.01 0.03 -0.04 -0.04 -0.06 0.04 0.04 0.07 -0.08 39 1 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.02 -0.05 0.03 40 1 0.00 0.00 -0.02 -0.00 -0.02 0.00 -0.00 0.01 -0.01 41 1 -0.03 0.04 -0.07 0.04 0.06 -0.08 -0.02 -0.05 0.00 42 1 -0.09 -0.01 -0.04 -0.01 0.04 -0.07 -0.04 -0.09 0.03 43 1 -0.02 0.05 -0.21 0.19 0.14 -0.37 -0.07 -0.08 -0.03 44 1 -0.27 -0.17 -0.03 -0.10 -0.19 -0.13 -0.19 -0.19 0.06 28 29 30 A A A Frequencies -- 571.1592 619.1673 635.3192 Red. masses -- 3.7511 3.8471 5.9812 Frc consts -- 0.7210 0.8690 1.4224 IR Inten -- 8.2812 17.4603 4.3964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.10 0.12 0.07 0.02 -0.02 0.12 0.00 2 8 0.03 -0.03 0.18 -0.06 -0.02 0.01 0.01 -0.03 -0.02 3 1 -0.00 -0.01 0.16 -0.02 -0.09 0.15 -0.04 -0.08 0.13 4 6 -0.04 -0.12 -0.15 -0.01 -0.07 -0.03 -0.15 0.01 0.02 5 6 -0.02 -0.02 -0.06 -0.04 -0.06 0.00 -0.21 0.07 -0.00 6 6 0.02 0.07 0.07 0.00 0.01 0.06 0.04 0.26 -0.18 7 6 -0.06 -0.07 -0.10 -0.05 -0.01 -0.06 0.13 -0.04 -0.08 8 6 0.06 0.05 0.06 0.01 0.05 0.02 0.22 -0.07 -0.01 9 6 0.02 -0.02 -0.06 -0.03 -0.02 -0.03 -0.04 -0.23 0.17 10 1 0.09 0.11 0.10 -0.04 0.06 0.06 -0.05 -0.19 0.22 11 1 0.16 0.18 0.29 0.07 0.14 0.15 0.18 0.18 -0.05 12 1 -0.08 -0.08 -0.10 -0.02 0.02 -0.05 -0.07 -0.17 0.15 13 1 0.11 0.24 0.29 0.11 0.09 0.18 0.10 0.30 -0.11 14 1 0.03 0.14 0.07 -0.00 0.01 0.09 -0.11 -0.08 0.16 15 6 -0.06 0.04 -0.01 -0.06 0.10 0.04 0.04 0.09 0.01 16 6 -0.02 0.04 -0.04 -0.05 0.03 -0.05 -0.00 -0.01 -0.12 17 6 0.04 0.02 -0.01 0.05 -0.02 -0.05 -0.03 -0.07 -0.02 18 6 -0.05 -0.00 0.01 -0.11 -0.06 -0.02 -0.01 -0.10 -0.01 19 6 0.02 -0.03 -0.02 0.06 -0.04 0.05 0.01 0.02 0.14 20 6 -0.02 0.00 -0.04 -0.05 0.01 0.06 0.04 0.06 0.05 21 1 0.03 -0.04 -0.08 0.07 -0.07 -0.01 -0.03 -0.00 -0.04 22 1 0.11 -0.08 -0.02 0.28 -0.02 0.02 -0.03 0.08 0.14 23 1 -0.06 -0.01 0.04 -0.07 -0.06 -0.04 -0.02 -0.05 -0.12 24 1 0.15 0.01 0.01 0.28 -0.03 -0.01 -0.05 0.01 0.08 25 1 0.05 0.04 -0.05 0.05 -0.08 -0.05 -0.04 -0.05 -0.11 26 6 -0.05 0.06 -0.03 0.21 0.02 -0.04 -0.01 -0.00 0.01 27 6 0.04 0.09 -0.06 0.12 0.00 -0.02 -0.09 -0.10 0.05 28 6 0.09 -0.04 -0.00 -0.02 0.07 -0.02 -0.03 -0.03 0.02 29 6 0.13 -0.14 0.07 -0.15 0.15 -0.07 0.01 -0.02 0.01 30 1 0.17 -0.22 0.12 -0.14 0.10 -0.05 -0.01 0.04 -0.02 31 1 0.10 -0.14 0.08 -0.22 0.18 -0.08 0.06 -0.03 0.01 32 1 0.07 -0.13 0.07 -0.19 0.16 -0.07 0.05 -0.02 0.01 33 8 -0.07 0.01 -0.03 0.02 0.00 0.08 0.02 -0.00 -0.04 34 6 -0.01 0.01 -0.01 -0.02 -0.06 0.05 0.02 0.03 -0.03 35 6 -0.02 -0.00 0.00 -0.03 -0.06 0.01 0.03 0.04 -0.01 36 8 -0.07 0.05 0.01 0.02 -0.08 -0.04 0.02 0.03 0.02 37 1 0.04 -0.02 -0.02 -0.03 0.00 0.04 -0.00 0.01 -0.02 38 1 -0.03 -0.06 0.05 -0.02 -0.04 -0.01 0.03 0.05 -0.03 39 1 0.01 0.04 -0.02 -0.03 -0.07 0.05 0.01 0.02 -0.04 40 1 0.00 -0.02 0.01 -0.01 -0.03 -0.01 0.00 0.04 0.01 41 1 -0.01 0.10 -0.06 0.16 0.02 -0.05 -0.10 -0.09 0.05 42 1 0.00 0.08 -0.07 0.14 -0.02 -0.02 -0.09 -0.09 0.05 43 1 -0.09 0.12 -0.17 0.31 0.04 -0.15 0.13 -0.02 -0.06 44 1 -0.24 -0.04 -0.04 0.18 -0.10 -0.05 0.01 -0.08 0.00 31 32 33 A A A Frequencies -- 636.8222 638.9917 660.7698 Red. masses -- 6.3851 5.3767 2.3416 Frc consts -- 1.5256 1.2935 0.6024 IR Inten -- 0.4243 13.7952 2.1740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.04 -0.18 -0.01 -0.00 0.00 0.00 2 8 0.01 0.01 -0.02 -0.03 0.06 0.04 0.00 -0.00 0.00 3 1 0.01 0.01 -0.02 0.02 0.16 -0.20 -0.00 -0.00 0.00 4 6 0.02 0.03 -0.04 0.07 -0.10 0.10 -0.00 0.00 -0.00 5 6 0.12 -0.02 -0.05 -0.16 0.00 0.13 0.00 0.00 -0.00 6 6 0.02 -0.10 0.08 -0.09 0.06 -0.07 0.00 0.00 -0.00 7 6 -0.03 -0.04 0.03 -0.04 0.16 -0.03 0.00 -0.00 0.00 8 6 -0.13 0.02 0.05 0.19 -0.01 -0.13 -0.00 -0.00 0.00 9 6 -0.02 0.09 -0.07 0.10 -0.06 0.05 -0.00 -0.00 0.00 10 1 0.06 0.07 -0.07 -0.11 -0.04 0.01 0.00 -0.00 0.00 11 1 -0.10 -0.00 0.09 0.16 -0.15 -0.21 -0.00 0.00 0.00 12 1 0.08 0.03 -0.07 -0.18 0.05 0.06 0.00 -0.00 0.00 13 1 -0.04 -0.05 0.11 0.05 -0.11 -0.21 -0.00 0.01 -0.00 14 1 0.10 0.03 -0.06 -0.21 -0.01 0.03 0.00 -0.00 -0.00 15 6 0.01 0.06 -0.12 -0.06 -0.11 -0.10 0.00 0.00 0.00 16 6 -0.05 -0.11 -0.27 -0.04 -0.06 -0.00 0.00 0.00 -0.00 17 6 -0.08 -0.29 0.11 0.01 -0.11 0.12 -0.00 0.00 -0.00 18 6 0.00 -0.07 0.12 0.01 0.12 0.10 0.00 -0.00 -0.00 19 6 0.06 0.12 0.30 0.04 0.06 -0.02 -0.00 0.00 0.00 20 6 0.07 0.27 -0.09 -0.01 0.10 -0.15 0.00 -0.00 0.00 21 1 0.01 0.17 -0.22 0.06 0.13 -0.09 -0.00 -0.00 0.00 22 1 -0.01 -0.01 0.32 0.07 -0.16 -0.01 -0.01 0.00 0.00 23 1 0.00 0.09 -0.25 0.03 0.15 0.01 0.00 -0.00 -0.00 24 1 -0.06 -0.18 0.24 0.07 -0.18 0.04 -0.01 0.00 0.00 25 1 -0.03 0.03 -0.29 0.05 0.10 -0.03 -0.00 -0.00 -0.00 26 6 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 27 6 -0.02 -0.01 0.00 0.11 0.11 -0.07 -0.00 -0.01 -0.01 28 6 -0.00 -0.01 0.00 0.04 0.04 -0.02 -0.01 -0.04 -0.07 29 6 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.01 -0.00 -0.01 30 1 0.00 0.00 -0.00 0.02 -0.06 0.03 0.01 0.01 0.02 31 1 0.02 -0.01 0.00 -0.08 0.04 -0.01 0.04 -0.02 0.01 32 1 0.02 -0.01 0.00 -0.07 0.03 -0.01 -0.04 0.02 -0.01 33 8 0.00 -0.00 -0.01 -0.02 0.01 0.05 0.07 0.04 -0.09 34 6 0.00 0.01 -0.01 -0.02 -0.04 0.04 0.00 0.17 0.04 35 6 0.01 0.01 -0.00 -0.04 -0.05 0.02 -0.12 -0.00 0.15 36 8 0.00 0.01 0.01 -0.02 -0.04 -0.03 -0.02 -0.14 -0.04 37 1 0.00 0.00 -0.00 0.00 -0.01 0.03 0.24 -0.21 -0.02 38 1 0.01 0.01 -0.00 -0.04 -0.07 0.04 -0.11 0.01 0.59 39 1 0.00 0.01 -0.01 -0.01 -0.03 0.05 0.17 0.45 0.31 40 1 0.00 0.01 0.00 0.00 -0.05 -0.01 0.27 -0.13 -0.09 41 1 -0.03 -0.01 0.01 0.14 0.09 -0.04 -0.02 -0.01 -0.01 42 1 -0.03 -0.00 0.00 0.13 0.12 -0.06 0.02 -0.01 -0.01 43 1 0.01 -0.00 -0.01 -0.19 -0.00 0.09 0.01 -0.01 0.01 44 1 0.00 -0.01 -0.00 -0.04 0.12 0.00 -0.01 0.01 -0.00 34 35 36 A A A Frequencies -- 685.1947 712.5175 715.3537 Red. masses -- 4.7537 1.6462 1.5818 Frc consts -- 1.3150 0.4924 0.4769 IR Inten -- 3.1278 40.3064 53.2001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 8 0.04 -0.01 0.03 0.01 -0.01 0.01 -0.00 -0.00 -0.00 3 1 -0.01 0.02 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 4 6 -0.12 0.13 -0.04 -0.03 -0.04 -0.06 -0.01 -0.03 -0.03 5 6 0.06 0.10 -0.11 0.02 0.04 0.03 0.00 0.01 0.02 6 6 0.07 0.09 -0.10 -0.04 -0.06 -0.10 -0.02 -0.04 -0.04 7 6 0.13 -0.13 0.04 0.02 0.02 0.04 0.00 0.02 0.01 8 6 -0.10 -0.05 0.09 -0.05 -0.07 -0.08 -0.01 -0.03 -0.05 9 6 -0.11 -0.03 0.07 0.01 0.03 0.05 0.01 0.02 0.01 10 1 0.04 -0.11 0.04 0.15 0.24 0.32 0.08 0.13 0.17 11 1 -0.16 0.11 -0.03 0.05 0.12 0.14 0.05 0.06 0.09 12 1 0.11 -0.15 0.03 0.19 0.30 0.40 0.09 0.18 0.22 13 1 -0.13 0.16 -0.08 0.05 0.13 0.14 0.05 0.06 0.10 14 1 0.10 -0.04 -0.05 0.16 0.26 0.33 0.07 0.14 0.18 15 6 -0.02 -0.03 -0.02 0.04 -0.01 -0.01 -0.07 0.03 0.01 16 6 0.04 -0.03 0.02 -0.04 0.01 0.00 0.06 -0.01 -0.01 17 6 -0.04 -0.01 0.03 0.06 -0.02 -0.00 -0.11 0.04 0.00 18 6 0.07 0.02 0.01 -0.03 0.01 0.00 0.04 -0.02 -0.01 19 6 -0.04 0.02 -0.03 0.06 -0.02 -0.01 -0.11 0.03 0.02 20 6 0.05 -0.01 -0.04 -0.03 0.01 -0.00 0.05 -0.01 0.00 21 1 -0.00 0.03 -0.01 -0.23 0.06 0.02 0.42 -0.12 -0.05 22 1 -0.19 0.00 -0.01 -0.08 0.02 0.01 0.20 -0.04 -0.01 23 1 0.02 0.04 0.02 -0.27 0.08 0.03 0.51 -0.15 -0.06 24 1 -0.19 0.00 0.01 -0.07 0.02 0.01 0.18 -0.03 -0.01 25 1 0.00 0.03 0.02 -0.21 0.06 0.02 0.39 -0.11 -0.05 26 6 -0.04 -0.05 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.22 0.09 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.10 0.09 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.02 0.04 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 1 0.07 -0.19 0.10 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 1 -0.20 0.08 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.18 0.06 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 8 -0.04 0.03 0.12 0.00 0.00 0.00 -0.00 0.00 0.00 34 6 -0.04 -0.08 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 -0.05 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 8 -0.03 -0.06 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 1 0.02 0.03 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.06 -0.12 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 -0.04 -0.09 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 -0.02 -0.05 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.34 0.09 -0.10 0.00 -0.00 0.00 0.00 -0.01 0.02 42 1 0.32 0.01 -0.06 0.00 -0.00 0.00 0.00 0.03 -0.00 43 1 -0.13 -0.01 0.01 0.02 0.00 -0.01 -0.00 -0.01 0.02 44 1 -0.07 -0.04 0.04 -0.01 -0.01 -0.00 0.00 0.03 -0.00 37 38 39 A A A Frequencies -- 733.0666 764.6066 773.0284 Red. masses -- 4.0561 1.7852 1.7216 Frc consts -- 1.2842 0.6149 0.6062 IR Inten -- 6.9432 12.5213 27.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.01 0.01 -0.02 0.00 0.01 -0.03 -0.00 2 8 -0.02 -0.00 0.11 0.01 -0.00 -0.01 -0.01 -0.01 0.06 3 1 0.01 -0.03 0.15 -0.01 0.01 -0.03 0.02 0.01 0.02 4 6 -0.03 0.06 0.01 -0.04 -0.05 -0.08 -0.04 -0.04 -0.06 5 6 0.02 0.03 -0.07 0.03 0.05 0.03 0.02 0.04 0.00 6 6 0.03 0.05 -0.04 0.00 0.01 -0.02 0.01 0.02 -0.02 7 6 0.04 -0.07 -0.01 0.03 0.03 0.06 0.03 0.01 0.04 8 6 -0.07 -0.00 0.05 -0.02 -0.01 -0.00 -0.03 -0.01 0.01 9 6 -0.08 -0.03 0.02 0.00 0.03 0.05 -0.01 0.02 0.04 10 1 0.00 -0.03 0.04 0.00 -0.01 0.01 -0.00 -0.01 0.00 11 1 -0.07 0.15 0.08 -0.12 -0.14 -0.21 -0.11 -0.10 -0.16 12 1 0.08 -0.01 0.06 -0.07 -0.15 -0.17 -0.05 -0.13 -0.14 13 1 -0.02 0.16 0.06 -0.13 -0.16 -0.25 -0.10 -0.10 -0.18 14 1 0.06 0.00 0.00 -0.00 -0.03 -0.05 0.01 0.00 -0.03 15 6 -0.00 -0.13 -0.05 0.12 -0.02 -0.01 0.06 -0.01 -0.00 16 6 -0.05 -0.10 0.11 -0.05 0.03 -0.01 -0.02 0.02 -0.02 17 6 -0.02 -0.11 0.12 0.01 0.02 -0.02 0.01 0.02 -0.02 18 6 0.00 0.15 0.06 -0.08 0.01 0.00 -0.04 -0.01 -0.00 19 6 -0.02 0.01 -0.16 0.01 -0.00 0.02 0.01 -0.00 0.02 20 6 -0.05 0.02 -0.14 -0.06 0.02 0.02 -0.03 0.01 0.01 21 1 0.13 0.06 -0.06 0.03 -0.02 -0.00 0.00 -0.01 -0.00 22 1 0.18 -0.26 -0.16 0.35 -0.07 -0.02 0.16 -0.02 0.00 23 1 0.25 0.08 0.04 0.28 -0.09 -0.03 0.12 -0.05 -0.01 24 1 0.17 -0.30 -0.08 0.35 -0.06 -0.02 0.16 -0.00 -0.00 25 1 0.11 -0.00 0.09 0.03 -0.00 -0.02 -0.00 0.01 -0.02 26 6 0.16 0.08 -0.05 -0.03 0.00 0.05 0.01 -0.02 -0.06 27 6 -0.06 -0.05 0.03 0.01 0.03 0.06 -0.01 -0.05 -0.10 28 6 -0.05 -0.04 0.02 0.00 0.02 0.03 -0.01 -0.04 -0.05 29 6 -0.04 0.03 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.01 30 1 -0.08 0.13 -0.06 0.00 -0.00 -0.00 -0.01 0.01 0.00 31 1 0.03 0.01 -0.02 -0.01 0.01 -0.02 0.03 -0.03 0.03 32 1 0.03 0.02 -0.01 0.02 -0.03 0.01 -0.03 0.05 -0.01 33 8 0.01 -0.04 -0.07 -0.01 -0.03 -0.04 0.01 0.04 0.05 34 6 0.01 0.03 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.01 35 6 0.02 0.04 0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 36 8 0.01 0.03 0.06 -0.00 -0.01 -0.03 0.01 0.01 0.06 37 1 -0.03 -0.03 -0.01 0.05 0.04 0.00 -0.08 -0.07 -0.01 38 1 0.03 0.06 -0.01 0.00 0.01 0.04 -0.01 -0.01 -0.06 39 1 0.02 0.03 -0.02 0.00 0.00 0.03 0.00 -0.00 -0.05 40 1 -0.00 0.01 0.04 -0.01 -0.03 0.04 0.01 0.05 -0.07 41 1 -0.15 -0.01 -0.02 0.03 0.17 -0.24 -0.05 -0.26 0.37 42 1 -0.14 -0.06 0.03 -0.02 -0.30 0.01 0.04 0.45 -0.02 43 1 0.30 0.09 -0.18 -0.09 0.13 -0.23 0.09 -0.19 0.31 44 1 0.18 -0.08 -0.07 -0.06 -0.29 0.03 -0.00 0.38 -0.03 40 41 42 A A A Frequencies -- 786.6385 797.1544 852.5449 Red. masses -- 4.5055 2.7571 2.2560 Frc consts -- 1.6426 1.0322 0.9661 IR Inten -- 6.1424 12.3268 17.1733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.01 -0.05 0.01 0.01 -0.07 -0.04 2 8 -0.00 0.01 -0.04 -0.00 0.02 -0.06 -0.02 -0.00 0.08 3 1 -0.00 -0.01 -0.00 -0.01 0.05 -0.13 0.03 0.04 -0.05 4 6 0.05 0.07 0.10 0.06 0.11 0.13 0.01 0.01 0.02 5 6 -0.02 -0.04 -0.03 -0.02 -0.03 -0.05 0.01 0.01 -0.01 6 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.02 -0.02 7 6 -0.03 -0.03 -0.05 -0.02 -0.06 -0.07 0.01 -0.02 -0.01 8 6 0.01 0.01 0.01 -0.01 0.01 0.02 -0.02 -0.00 0.01 9 6 -0.01 -0.02 -0.04 -0.03 -0.03 -0.04 -0.02 -0.00 0.01 10 1 -0.01 -0.03 -0.04 -0.03 -0.06 -0.06 -0.02 -0.03 -0.02 11 1 0.10 0.13 0.19 0.09 0.20 0.24 -0.02 0.04 0.02 12 1 0.07 0.15 0.17 0.12 0.19 0.26 0.03 0.03 0.05 13 1 0.11 0.15 0.22 0.11 0.24 0.27 -0.01 0.06 0.02 14 1 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 -0.04 15 6 0.13 -0.05 -0.02 0.15 -0.03 -0.01 0.01 -0.01 -0.00 16 6 -0.05 -0.00 0.02 -0.04 0.03 -0.01 0.02 0.01 -0.02 17 6 0.00 -0.02 0.01 0.01 0.02 -0.02 0.03 0.02 -0.02 18 6 -0.07 0.04 0.01 -0.08 0.00 -0.00 -0.00 -0.02 -0.00 19 6 0.01 -0.00 -0.02 0.01 -0.00 0.03 -0.02 0.01 0.03 20 6 -0.05 0.01 -0.01 -0.04 0.01 0.03 -0.03 0.01 0.02 21 1 -0.02 0.02 0.00 -0.06 0.01 0.02 0.17 -0.05 -0.01 22 1 0.29 -0.10 -0.05 0.30 -0.04 -0.01 0.17 -0.01 0.01 23 1 0.28 -0.06 -0.03 0.28 -0.10 -0.03 -0.03 -0.01 0.00 24 1 0.28 -0.12 -0.04 0.30 -0.03 -0.02 -0.16 0.10 0.03 25 1 -0.03 0.00 0.02 -0.05 0.02 -0.01 -0.15 0.05 -0.00 26 6 -0.06 0.00 0.02 -0.09 -0.06 0.03 0.04 -0.03 -0.10 27 6 -0.11 -0.07 0.03 0.06 0.05 -0.06 -0.02 0.01 0.02 28 6 -0.02 -0.03 -0.01 0.02 0.03 -0.02 -0.01 0.09 0.17 29 6 0.08 -0.08 0.03 -0.02 0.02 -0.01 0.01 0.01 0.07 30 1 0.11 -0.13 0.08 -0.02 0.03 -0.02 -0.03 -0.02 -0.12 31 1 0.08 -0.11 0.07 -0.03 0.03 -0.02 -0.14 0.14 -0.15 32 1 0.03 -0.05 0.03 -0.02 0.03 -0.01 0.24 -0.28 0.06 33 8 0.02 0.18 0.24 -0.01 -0.07 -0.09 -0.00 -0.06 -0.04 34 6 0.02 0.03 0.01 -0.01 -0.02 0.00 -0.02 -0.03 -0.01 35 6 0.01 0.00 -0.05 -0.02 -0.02 0.03 0.00 0.04 -0.03 36 8 -0.01 -0.07 -0.24 0.01 0.03 0.12 -0.01 -0.01 -0.12 37 1 0.13 0.20 0.01 -0.08 -0.11 -0.00 0.24 0.12 -0.05 38 1 -0.01 -0.05 -0.04 -0.01 0.00 0.01 0.00 0.03 0.18 39 1 -0.01 -0.04 -0.08 0.00 0.01 0.03 0.02 0.06 0.15 40 1 0.03 0.14 -0.19 -0.01 -0.06 0.07 0.04 -0.15 0.05 41 1 -0.18 -0.07 0.07 0.13 -0.02 0.06 0.18 -0.04 0.04 42 1 -0.12 -0.03 0.04 0.14 0.14 -0.04 -0.29 0.10 0.02 43 1 0.03 -0.01 -0.01 -0.16 -0.08 0.13 -0.03 -0.16 0.27 44 1 -0.06 -0.04 0.02 -0.15 0.09 0.04 0.19 0.33 -0.06 43 44 45 A A A Frequencies -- 856.4384 858.7272 888.8666 Red. masses -- 1.2512 1.2910 2.4343 Frc consts -- 0.5407 0.5609 1.1332 IR Inten -- 0.1463 1.2380 20.0402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.07 0.19 0.04 2 8 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.05 3 1 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.12 0.25 4 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 0.01 -0.03 5 6 0.02 0.04 0.05 0.00 0.01 0.00 -0.02 -0.04 0.02 6 6 0.02 0.04 0.05 0.00 0.01 0.00 -0.00 -0.05 0.06 7 6 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.04 0.02 8 6 -0.03 -0.04 -0.06 -0.01 -0.00 -0.00 0.07 -0.01 -0.03 9 6 -0.03 -0.04 -0.05 -0.01 -0.01 -0.00 0.03 -0.00 -0.04 10 1 0.16 0.26 0.34 0.01 0.02 0.04 0.11 0.11 0.10 11 1 0.17 0.31 0.39 0.01 0.04 0.05 0.10 -0.07 0.00 12 1 0.02 0.03 0.04 0.01 0.01 0.01 -0.08 -0.10 -0.15 13 1 -0.16 -0.27 -0.35 -0.02 -0.02 -0.04 0.02 -0.16 -0.05 14 1 -0.17 -0.29 -0.38 -0.02 -0.03 -0.05 0.02 0.04 0.13 15 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.04 0.02 0.00 16 6 0.01 -0.00 -0.00 -0.06 0.02 0.00 0.01 -0.03 0.03 17 6 0.01 -0.00 -0.00 -0.07 0.03 0.00 -0.02 -0.06 0.04 18 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.03 0.01 19 6 -0.01 0.00 0.00 0.07 -0.02 -0.00 -0.02 -0.01 -0.06 20 6 -0.01 0.00 0.00 0.08 -0.02 -0.01 0.01 -0.00 -0.03 21 1 0.05 -0.02 -0.01 -0.48 0.13 0.06 -0.13 0.04 -0.02 22 1 0.05 -0.01 -0.00 -0.46 0.13 0.05 0.05 -0.09 -0.06 23 1 -0.01 0.00 -0.00 0.05 -0.02 -0.00 0.19 -0.03 -0.02 24 1 -0.05 0.02 0.01 0.49 -0.12 -0.05 0.01 -0.12 -0.03 25 1 -0.05 0.01 0.00 0.41 -0.12 -0.05 -0.15 0.01 0.05 26 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.07 0.01 0.01 27 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.06 -0.02 28 6 -0.00 -0.01 -0.01 -0.00 0.02 0.03 0.06 0.07 0.05 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.05 0.01 30 1 -0.00 0.00 0.00 -0.01 -0.00 -0.03 0.08 -0.17 0.02 31 1 0.01 -0.01 0.01 -0.03 0.03 -0.03 -0.22 0.14 -0.08 32 1 -0.01 0.01 -0.00 0.05 -0.06 0.01 -0.03 -0.08 0.00 33 8 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.06 0.02 34 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.05 -0.04 -0.02 35 6 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.04 -0.02 -0.05 36 8 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.05 -0.00 37 1 -0.01 -0.00 0.00 0.05 0.02 -0.01 0.19 -0.13 -0.16 38 1 0.00 -0.00 -0.01 0.00 0.01 0.04 -0.02 0.02 0.23 39 1 -0.00 -0.00 -0.01 0.00 0.01 0.03 0.04 0.12 0.21 40 1 -0.00 0.01 -0.00 0.01 -0.03 0.01 0.11 -0.26 -0.07 41 1 -0.01 -0.00 0.00 0.03 -0.01 0.01 0.11 -0.17 0.17 42 1 0.01 0.00 -0.00 -0.06 0.03 0.00 0.04 0.14 0.01 43 1 -0.01 0.01 -0.01 -0.00 -0.03 0.06 0.15 -0.06 0.04 44 1 0.01 -0.00 0.00 0.03 0.06 -0.01 -0.16 0.09 0.01 46 47 48 A A A Frequencies -- 903.4381 926.1859 934.4736 Red. masses -- 1.9483 1.7604 1.5035 Frc consts -- 0.9369 0.8897 0.7735 IR Inten -- 17.8831 19.0045 1.5759 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.01 -0.09 -0.01 -0.07 -0.00 -0.03 -0.00 2 8 -0.01 0.00 -0.01 0.00 -0.01 0.08 -0.00 0.00 -0.00 3 1 0.00 0.04 -0.10 0.02 0.03 -0.01 -0.00 0.02 -0.05 4 6 0.02 -0.01 0.01 -0.03 -0.01 -0.02 0.02 0.02 0.03 5 6 0.01 0.02 -0.00 0.02 0.03 0.05 -0.01 -0.03 -0.04 6 6 0.00 0.02 -0.03 -0.01 -0.03 -0.00 0.00 0.01 0.00 7 6 0.00 -0.01 -0.01 -0.03 -0.03 -0.04 0.01 0.03 0.03 8 6 -0.03 0.00 0.01 0.03 0.00 -0.00 -0.01 -0.00 -0.00 9 6 -0.01 -0.00 0.02 0.03 0.04 0.03 -0.02 -0.03 -0.03 10 1 -0.05 -0.04 -0.04 -0.08 -0.17 -0.24 0.07 0.12 0.17 11 1 -0.05 0.03 -0.01 0.02 -0.06 -0.03 0.00 0.02 0.02 12 1 0.03 0.04 0.06 0.11 0.20 0.28 -0.09 -0.15 -0.19 13 1 -0.01 0.06 0.01 0.04 0.04 0.09 -0.02 -0.01 -0.03 14 1 -0.01 -0.02 -0.06 -0.12 -0.22 -0.26 0.09 0.15 0.20 15 6 -0.02 -0.01 -0.00 -0.03 -0.01 -0.01 -0.06 0.01 0.00 16 6 -0.02 0.01 -0.01 0.05 -0.01 -0.01 0.07 -0.02 -0.01 17 6 0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 18 6 0.02 -0.01 -0.00 -0.06 0.01 0.00 -0.08 0.02 0.01 19 6 0.01 0.00 0.02 -0.00 0.01 0.03 -0.01 0.00 0.01 20 6 -0.02 0.00 0.01 0.05 -0.01 0.01 0.08 -0.02 -0.01 21 1 0.12 -0.03 -0.01 -0.27 0.07 0.05 -0.40 0.11 0.06 22 1 -0.03 0.03 0.02 0.06 0.02 0.02 0.07 -0.01 0.00 23 1 -0.15 0.03 0.02 0.31 -0.09 -0.04 0.44 -0.13 -0.04 24 1 -0.01 0.04 0.01 -0.01 0.03 0.00 -0.08 0.04 0.01 25 1 0.12 -0.02 -0.02 -0.28 0.09 0.02 -0.40 0.12 0.04 26 6 0.02 0.00 0.04 0.02 0.05 -0.05 0.04 -0.02 0.00 27 6 -0.01 0.02 -0.01 -0.02 -0.04 0.06 0.03 0.05 -0.01 28 6 -0.02 -0.03 0.00 0.05 -0.01 -0.03 -0.05 -0.03 0.00 29 6 -0.02 -0.02 -0.01 0.01 0.04 -0.05 -0.03 -0.05 0.01 30 1 -0.06 0.14 0.00 0.12 -0.17 0.13 -0.14 0.23 -0.08 31 1 0.14 -0.09 0.07 -0.11 0.02 0.05 0.21 -0.11 0.03 32 1 -0.00 0.10 -0.00 -0.25 0.15 -0.05 0.14 0.00 0.02 33 8 -0.03 -0.04 0.12 -0.01 -0.00 0.02 -0.01 0.00 0.02 34 6 -0.05 -0.00 -0.09 -0.01 -0.00 0.00 0.01 0.01 -0.02 35 6 -0.03 -0.01 -0.11 -0.00 -0.01 -0.02 0.01 0.01 -0.01 36 8 0.07 0.09 0.03 0.02 0.01 0.02 -0.00 0.01 -0.00 37 1 0.26 -0.32 -0.33 0.01 -0.08 -0.05 0.02 -0.01 -0.02 38 1 0.01 0.08 0.31 0.00 0.00 0.02 0.01 0.02 0.01 39 1 0.09 0.24 0.24 0.00 0.02 0.04 0.01 0.02 -0.01 40 1 0.21 -0.33 -0.23 0.02 -0.03 -0.02 0.02 -0.00 -0.03 41 1 -0.12 0.05 -0.03 -0.09 0.04 -0.07 0.05 0.07 -0.06 42 1 0.07 -0.02 -0.01 -0.08 -0.14 0.04 0.06 -0.02 -0.02 43 1 -0.04 0.07 -0.10 -0.07 0.06 -0.02 -0.02 -0.01 0.01 44 1 -0.02 -0.14 0.02 0.22 0.02 -0.06 0.08 -0.03 0.00 49 50 51 A A A Frequencies -- 943.3283 951.1568 970.8376 Red. masses -- 1.6782 2.4466 2.4392 Frc consts -- 0.8799 1.3041 1.3546 IR Inten -- 5.8007 13.8129 13.0892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.00 0.01 0.01 0.16 -0.07 0.12 2 8 -0.01 -0.00 0.03 0.00 0.00 -0.00 -0.01 0.02 -0.10 3 1 0.00 0.06 -0.11 -0.00 -0.01 0.02 -0.00 0.00 -0.08 4 6 0.03 0.04 0.06 -0.01 -0.00 -0.01 0.05 -0.07 -0.01 5 6 -0.02 -0.04 -0.07 0.00 0.00 0.01 0.03 0.02 -0.00 6 6 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.06 -0.05 7 6 0.02 0.04 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 8 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.08 0.01 0.04 9 6 -0.02 -0.04 -0.05 0.00 0.00 0.00 -0.02 -0.01 0.04 10 1 0.12 0.19 0.25 -0.01 -0.02 -0.02 -0.09 -0.05 -0.01 11 1 0.01 0.05 0.06 0.00 -0.01 -0.01 -0.11 0.04 -0.03 12 1 -0.14 -0.24 -0.30 0.01 0.02 0.02 0.04 0.07 0.06 13 1 -0.02 -0.00 -0.03 0.00 -0.00 0.00 -0.04 0.06 -0.07 14 1 0.15 0.26 0.31 -0.01 -0.02 -0.02 -0.02 -0.01 -0.10 15 6 0.01 -0.03 -0.01 0.00 0.00 0.00 -0.08 0.03 0.02 16 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.01 17 6 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.04 -0.01 -0.00 18 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.04 0.01 0.01 19 6 0.01 0.01 0.03 -0.00 -0.00 -0.01 -0.02 -0.00 -0.02 20 6 -0.01 0.00 0.02 -0.00 0.00 -0.00 0.06 -0.01 -0.02 21 1 0.06 -0.01 0.02 0.00 -0.00 -0.00 -0.28 0.08 0.02 22 1 0.00 0.03 0.03 -0.00 -0.01 -0.01 0.05 -0.05 -0.02 23 1 -0.07 0.01 0.00 -0.00 0.00 0.00 0.24 -0.08 0.02 24 1 0.03 0.03 0.00 -0.00 -0.01 -0.00 -0.22 0.07 0.03 25 1 0.06 -0.01 -0.02 0.00 -0.00 0.00 -0.09 0.01 0.00 26 6 -0.00 0.03 -0.04 -0.00 -0.01 0.00 0.01 0.01 0.06 27 6 -0.06 -0.03 0.06 0.01 0.01 -0.01 -0.10 -0.02 -0.05 28 6 0.07 0.00 -0.03 -0.01 0.01 0.00 0.04 0.03 0.00 29 6 0.04 0.05 -0.06 -0.01 -0.00 0.02 0.06 0.06 0.01 30 1 0.20 -0.28 0.18 -0.04 0.05 -0.05 0.18 -0.32 0.05 31 1 -0.20 0.06 0.05 0.01 0.01 -0.03 -0.32 0.20 -0.10 32 1 -0.30 0.15 -0.06 0.08 -0.05 0.01 -0.08 -0.13 -0.01 33 8 -0.00 -0.01 0.00 -0.01 -0.05 0.02 0.02 -0.00 -0.02 34 6 -0.01 0.00 0.02 0.00 0.21 0.14 -0.01 -0.01 0.03 35 6 0.00 -0.02 -0.03 0.09 -0.06 -0.20 -0.01 -0.01 -0.00 36 8 0.01 0.00 0.02 -0.05 -0.06 0.01 -0.00 -0.00 -0.00 37 1 -0.01 -0.09 -0.06 0.04 -0.42 -0.37 -0.00 0.02 0.02 38 1 0.00 -0.02 -0.00 0.06 -0.16 -0.17 -0.01 -0.03 -0.01 39 1 -0.01 0.01 0.05 -0.09 0.11 0.17 -0.01 -0.02 0.02 40 1 -0.01 -0.01 0.04 -0.21 0.27 0.56 -0.02 -0.00 0.05 41 1 -0.14 0.05 -0.06 0.05 -0.00 0.00 -0.28 -0.07 0.12 42 1 -0.17 -0.12 0.04 0.02 0.02 -0.01 -0.14 0.17 -0.01 43 1 -0.11 0.03 0.01 0.01 -0.01 0.01 0.09 0.03 -0.07 44 1 0.11 0.04 -0.04 -0.02 0.01 0.00 -0.33 -0.09 0.06 52 53 54 A A A Frequencies -- 984.8276 986.9669 1001.5760 Red. masses -- 1.3716 1.3821 1.3059 Frc consts -- 0.7838 0.7932 0.7718 IR Inten -- 0.1790 0.3831 0.2198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.00 0.01 -0.01 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 3 1 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.01 4 6 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 5 6 0.03 0.05 0.06 0.00 0.00 0.01 0.00 0.01 0.01 6 6 -0.04 -0.06 -0.08 -0.00 -0.01 -0.00 -0.02 -0.03 -0.03 7 6 0.01 0.02 0.03 0.00 0.00 0.00 0.02 0.04 0.05 8 6 0.02 0.04 0.05 0.01 0.00 -0.00 -0.02 -0.05 -0.06 9 6 -0.03 -0.05 -0.07 -0.00 -0.00 -0.01 0.02 0.03 0.04 10 1 0.17 0.27 0.35 0.03 0.03 0.03 -0.12 -0.19 -0.25 11 1 -0.11 -0.18 -0.23 0.00 -0.02 -0.02 0.16 0.28 0.36 12 1 -0.08 -0.14 -0.18 -0.01 -0.02 -0.03 -0.14 -0.24 -0.30 13 1 0.20 0.34 0.44 0.03 0.03 0.05 0.09 0.16 0.22 14 1 -0.16 -0.28 -0.35 -0.01 -0.03 -0.03 -0.04 -0.07 -0.09 15 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 16 6 0.01 -0.00 -0.00 -0.09 0.02 0.01 -0.04 0.01 0.00 17 6 -0.01 0.00 0.00 0.06 -0.01 -0.01 0.06 -0.02 -0.01 18 6 -0.00 0.00 0.00 0.03 -0.01 -0.01 -0.05 0.02 0.01 19 6 0.01 -0.00 -0.00 -0.10 0.03 0.01 0.04 -0.01 -0.00 20 6 -0.01 0.00 0.00 0.08 -0.02 -0.01 -0.01 0.00 0.00 21 1 0.04 -0.02 -0.01 -0.47 0.13 0.06 0.10 -0.03 -0.02 22 1 -0.05 0.01 0.01 0.57 -0.16 -0.06 -0.22 0.06 0.02 23 1 0.01 0.00 -0.00 -0.20 0.05 0.02 0.30 -0.08 -0.03 24 1 0.03 -0.01 -0.00 -0.28 0.08 0.03 -0.34 0.09 0.03 25 1 -0.05 0.01 0.00 0.46 -0.13 -0.04 0.25 -0.07 -0.03 26 6 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 30 1 0.00 -0.01 -0.01 -0.02 0.03 -0.00 -0.01 0.01 -0.01 31 1 -0.01 0.01 -0.01 0.03 -0.02 0.01 0.00 0.00 -0.00 32 1 0.01 -0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 33 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 34 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 36 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.01 -0.01 0.01 0.03 0.00 -0.01 0.01 -0.01 0.00 42 1 0.01 0.02 -0.00 0.02 -0.02 0.00 0.02 0.00 0.00 43 1 0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.01 44 1 -0.01 -0.01 0.00 0.03 0.01 -0.01 0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 1002.3209 1019.9203 1020.8435 Red. masses -- 1.3143 5.8004 6.2834 Frc consts -- 0.7780 3.5550 3.8580 IR Inten -- 0.4692 0.2202 0.4794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 0.04 -0.05 0.01 -0.04 0.03 2 8 0.00 0.00 -0.01 -0.01 -0.00 0.02 -0.00 -0.00 -0.02 3 1 0.01 -0.00 -0.01 0.00 -0.04 0.09 -0.01 0.01 -0.04 4 6 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.01 5 6 0.01 0.01 0.01 0.25 0.01 -0.11 -0.23 -0.01 0.11 6 6 -0.01 -0.01 -0.03 -0.01 -0.03 0.02 0.01 0.03 -0.03 7 6 0.02 0.03 0.04 -0.19 0.20 -0.07 0.17 -0.18 0.06 8 6 -0.02 -0.04 -0.05 0.02 0.00 -0.01 -0.03 0.00 0.02 9 6 0.01 0.02 0.03 -0.07 -0.21 0.19 0.06 0.18 -0.17 10 1 -0.11 -0.15 -0.20 -0.09 -0.21 0.20 0.09 0.20 -0.16 11 1 0.12 0.22 0.28 -0.00 0.00 -0.02 -0.03 -0.01 0.01 12 1 -0.11 -0.18 -0.22 -0.17 0.22 -0.09 0.17 -0.19 0.07 13 1 0.06 0.13 0.16 0.02 -0.02 0.02 -0.00 0.03 -0.02 14 1 -0.03 -0.05 -0.08 0.22 0.04 -0.18 -0.22 -0.06 0.13 15 6 -0.01 0.00 0.00 0.01 0.03 0.01 -0.00 -0.00 0.01 16 6 0.05 -0.01 -0.00 0.04 0.03 0.25 0.04 0.03 0.30 17 6 -0.08 0.02 0.01 -0.00 -0.01 0.00 0.00 0.02 -0.02 18 6 0.06 -0.02 -0.01 -0.07 -0.21 -0.09 -0.09 -0.27 -0.11 19 6 -0.05 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.03 20 6 0.02 -0.00 -0.01 0.03 0.18 -0.15 0.04 0.24 -0.19 21 1 -0.14 0.04 0.01 0.07 0.15 -0.19 0.06 0.21 -0.23 22 1 0.28 -0.08 -0.03 -0.03 0.04 -0.01 -0.03 0.02 0.02 23 1 -0.38 0.10 0.04 -0.06 -0.21 -0.13 -0.07 -0.29 -0.11 24 1 0.45 -0.12 -0.04 -0.01 -0.03 0.00 0.00 0.02 -0.00 25 1 -0.34 0.10 0.04 0.02 0.02 0.26 0.03 0.01 0.31 26 6 0.01 0.00 0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.01 27 6 -0.01 -0.00 -0.01 -0.02 0.04 0.01 0.00 -0.01 0.01 28 6 0.00 -0.00 0.00 -0.01 0.03 -0.01 0.00 -0.01 0.01 29 6 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.00 0.01 -0.00 30 1 0.01 -0.02 -0.01 0.04 -0.01 0.07 0.00 -0.00 0.00 31 1 -0.03 0.02 -0.02 0.08 -0.08 0.08 -0.01 0.01 0.00 32 1 0.01 -0.02 0.00 -0.07 0.09 -0.02 -0.02 0.01 -0.00 33 8 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 34 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 35 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.01 0.00 36 8 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 37 1 0.00 0.00 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.00 38 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 39 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.01 40 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 41 1 -0.03 -0.01 0.02 0.07 0.06 -0.06 -0.02 0.00 -0.00 42 1 -0.00 0.02 -0.00 -0.08 -0.03 -0.00 -0.02 -0.01 0.00 43 1 0.02 0.01 -0.02 -0.05 -0.08 0.09 -0.02 0.01 -0.01 44 1 -0.02 -0.02 0.01 0.08 0.04 0.00 -0.02 0.01 -0.01 58 59 60 A A A Frequencies -- 1032.5676 1044.4559 1052.4936 Red. masses -- 1.9958 4.4493 2.2531 Frc consts -- 1.2537 2.8597 1.4705 IR Inten -- 20.7156 41.8238 4.4702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.02 0.03 0.05 -0.15 0.00 0.03 0.01 2 8 0.01 -0.01 0.02 0.00 -0.01 0.07 0.00 0.01 -0.01 3 1 0.01 0.09 -0.20 0.01 -0.00 0.06 -0.00 -0.03 0.08 4 6 -0.02 0.03 0.02 0.00 0.03 -0.02 0.00 -0.01 -0.01 5 6 0.04 -0.00 -0.04 -0.06 -0.02 0.03 -0.01 -0.02 0.02 6 6 -0.01 -0.01 0.02 0.01 -0.00 0.00 0.04 0.03 -0.04 7 6 -0.03 0.01 0.00 0.02 -0.00 -0.01 -0.03 0.04 -0.01 8 6 0.05 0.00 -0.02 -0.02 -0.01 0.02 -0.05 -0.03 0.04 9 6 -0.01 -0.02 0.00 0.02 0.01 -0.02 0.03 -0.00 -0.01 10 1 -0.02 0.03 0.05 0.10 -0.02 -0.03 0.15 -0.07 -0.04 11 1 0.05 -0.02 -0.02 -0.01 -0.03 0.03 -0.01 -0.13 0.12 12 1 -0.06 -0.01 0.04 0.06 0.03 -0.05 -0.03 0.04 -0.03 13 1 -0.06 -0.01 0.00 0.10 -0.05 -0.02 0.17 -0.02 -0.06 14 1 0.07 0.05 0.03 -0.02 -0.08 0.10 0.02 -0.13 0.07 15 6 -0.01 -0.05 -0.03 0.00 0.00 -0.02 -0.00 -0.02 -0.01 16 6 -0.00 -0.01 0.03 0.00 0.00 0.02 -0.01 -0.07 0.05 17 6 0.01 0.05 -0.05 -0.00 -0.02 0.00 0.01 0.09 -0.15 18 6 -0.00 -0.01 -0.01 0.00 0.02 -0.02 0.03 0.10 0.04 19 6 0.01 0.00 0.08 0.00 0.01 0.03 0.00 -0.05 0.17 20 6 -0.00 0.01 -0.02 -0.00 -0.03 0.02 -0.01 -0.01 -0.08 21 1 0.03 -0.02 -0.05 -0.02 -0.04 -0.01 -0.09 -0.19 -0.32 22 1 -0.01 -0.01 0.09 0.02 0.05 0.02 -0.08 -0.39 0.22 23 1 0.01 -0.00 -0.02 -0.00 0.05 -0.10 0.04 0.12 0.04 24 1 -0.01 0.03 -0.08 -0.01 -0.05 -0.03 -0.07 -0.11 -0.43 25 1 0.02 -0.03 0.03 0.01 0.05 0.01 -0.09 -0.36 0.09 26 6 0.03 0.11 0.04 0.06 -0.12 0.08 -0.00 -0.01 0.00 27 6 0.04 -0.09 -0.06 -0.13 0.09 -0.05 -0.01 0.01 0.00 28 6 0.00 -0.06 -0.02 -0.09 0.11 -0.14 -0.00 0.03 0.02 29 6 -0.02 0.06 0.10 0.08 -0.06 0.08 0.00 -0.02 -0.02 30 1 -0.08 -0.02 -0.22 0.06 -0.12 -0.06 0.01 0.02 0.05 31 1 -0.24 0.26 -0.26 0.03 0.02 -0.08 0.06 -0.06 0.06 32 1 0.26 -0.36 0.07 0.25 -0.29 0.07 -0.05 0.08 -0.01 33 8 0.02 0.02 0.01 0.07 0.14 -0.09 -0.01 -0.02 0.00 34 6 -0.01 -0.01 0.00 -0.13 -0.13 0.19 0.02 0.03 -0.01 35 6 0.02 0.03 -0.01 -0.04 -0.14 -0.05 -0.03 -0.03 0.02 36 8 -0.03 -0.00 0.01 0.07 0.09 0.01 0.02 0.01 -0.02 37 1 0.03 0.01 -0.02 -0.07 -0.14 -0.04 -0.04 -0.00 0.03 38 1 0.01 0.01 0.01 -0.02 -0.13 -0.06 -0.02 -0.02 -0.02 39 1 0.03 0.03 -0.02 0.01 0.05 0.18 -0.02 -0.02 -0.02 40 1 0.02 -0.03 -0.02 -0.01 -0.25 0.09 -0.01 0.07 0.01 41 1 -0.26 -0.12 0.13 -0.23 0.11 -0.06 0.07 -0.00 -0.00 42 1 0.33 0.06 -0.02 0.15 0.04 -0.05 -0.05 0.01 0.00 43 1 0.06 0.21 -0.25 0.09 -0.10 -0.01 0.06 -0.03 0.02 44 1 -0.03 -0.19 0.01 0.33 -0.26 0.06 -0.02 0.02 0.00 61 62 63 A A A Frequencies -- 1052.9528 1059.8873 1070.2396 Red. masses -- 2.3153 4.2099 3.0605 Frc consts -- 1.5124 2.7864 2.0654 IR Inten -- 9.1898 13.5744 54.4942 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.03 0.05 0.02 0.04 -0.18 -0.06 0.21 2 8 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.09 3 1 0.00 -0.00 -0.01 -0.01 -0.05 0.11 0.00 0.02 -0.11 4 6 -0.02 0.01 -0.01 0.01 -0.02 -0.01 -0.07 -0.01 0.03 5 6 0.01 0.06 -0.05 -0.00 0.01 -0.00 0.09 -0.03 -0.01 6 6 -0.09 -0.09 0.11 -0.01 -0.01 0.01 0.01 0.05 -0.05 7 6 0.08 -0.09 0.03 0.01 -0.01 -0.00 -0.07 -0.00 0.03 8 6 0.13 0.07 -0.11 -0.01 0.01 -0.00 0.06 -0.02 -0.01 9 6 -0.08 0.00 0.03 -0.01 -0.01 0.01 0.00 0.05 -0.05 10 1 -0.38 0.13 0.08 -0.04 -0.01 0.01 -0.10 0.11 -0.02 11 1 0.03 0.35 -0.31 -0.02 0.06 -0.03 0.14 -0.22 0.12 12 1 0.08 -0.11 0.06 0.03 0.01 -0.02 -0.28 -0.14 0.23 13 1 -0.43 0.04 0.17 -0.03 0.01 0.02 -0.06 0.09 -0.04 14 1 -0.08 0.28 -0.20 -0.04 0.05 -0.07 0.16 -0.26 0.10 15 6 -0.01 -0.01 0.00 0.00 0.02 0.02 0.03 -0.04 0.04 16 6 -0.00 -0.03 0.01 -0.00 -0.03 0.01 -0.03 -0.02 -0.05 17 6 0.00 0.04 -0.05 0.00 0.02 -0.04 0.01 0.05 -0.01 18 6 0.01 0.03 0.02 0.01 0.04 0.02 -0.00 -0.03 0.04 19 6 -0.00 -0.02 0.05 -0.00 -0.02 0.03 -0.01 -0.01 -0.05 20 6 -0.00 0.00 -0.03 -0.00 0.01 -0.03 0.00 0.06 -0.01 21 1 -0.03 -0.05 -0.10 -0.04 -0.05 -0.11 0.11 0.14 0.11 22 1 -0.03 -0.15 0.07 -0.04 -0.17 0.05 -0.04 -0.08 -0.05 23 1 0.01 0.03 0.04 0.01 0.03 0.05 -0.01 -0.13 0.27 24 1 -0.02 -0.02 -0.14 -0.02 -0.05 -0.14 0.04 0.15 0.11 25 1 -0.04 -0.13 0.03 -0.05 -0.16 0.03 0.03 -0.16 -0.05 26 6 0.03 -0.04 0.01 -0.05 -0.01 -0.05 0.13 0.00 -0.04 27 6 -0.03 0.03 -0.00 0.04 0.00 0.04 -0.04 0.03 0.01 28 6 -0.01 0.03 0.01 -0.00 -0.07 -0.06 -0.01 0.02 0.01 29 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 30 1 0.03 -0.01 0.05 -0.01 0.02 0.01 0.00 0.04 0.05 31 1 0.05 -0.06 0.06 0.05 -0.04 0.03 0.11 -0.10 0.08 32 1 -0.04 0.06 -0.01 -0.07 0.08 -0.02 -0.04 0.09 -0.01 33 8 -0.00 -0.00 -0.01 0.05 0.15 -0.03 0.02 0.05 -0.04 34 6 0.00 0.01 0.01 -0.12 -0.20 0.08 -0.04 -0.04 0.06 35 6 -0.02 -0.04 0.01 0.18 0.23 -0.13 -0.01 -0.04 -0.02 36 8 0.02 0.02 -0.01 -0.12 -0.13 0.12 0.03 0.03 -0.01 37 1 -0.04 -0.02 0.02 0.30 0.08 -0.22 -0.00 -0.02 -0.01 38 1 -0.01 -0.03 -0.02 0.14 0.18 0.16 0.00 -0.03 -0.02 39 1 -0.02 -0.01 0.01 0.12 0.12 0.15 0.00 0.02 0.07 40 1 -0.01 0.02 0.02 0.06 -0.43 0.03 -0.01 -0.08 0.06 41 1 0.00 0.04 -0.02 0.17 0.03 -0.07 0.03 0.04 -0.04 42 1 -0.11 0.03 -0.01 -0.09 -0.10 0.01 -0.17 0.03 -0.00 43 1 0.07 -0.05 0.03 -0.11 -0.06 0.12 0.30 -0.07 0.03 44 1 -0.01 -0.01 0.01 -0.08 0.19 -0.03 0.20 0.01 -0.03 64 65 66 A A A Frequencies -- 1083.7004 1103.9554 1117.5997 Red. masses -- 3.8307 1.6182 1.7735 Frc consts -- 2.6506 1.1619 1.3052 IR Inten -- 80.8901 0.3456 0.9795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.03 -0.00 0.01 -0.01 -0.08 -0.04 0.05 2 8 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 3 1 -0.00 -0.01 0.02 -0.01 -0.02 0.06 0.01 0.07 -0.20 4 6 -0.06 0.05 -0.02 0.00 0.03 -0.02 -0.03 0.05 -0.02 5 6 0.00 -0.02 0.01 -0.06 0.03 0.00 -0.07 0.04 -0.00 6 6 -0.00 -0.01 0.01 0.00 -0.04 0.03 0.01 -0.06 0.04 7 6 -0.02 0.00 0.01 0.03 0.02 -0.03 0.02 0.03 -0.04 8 6 0.04 -0.01 -0.01 -0.03 0.00 0.01 -0.03 0.00 0.01 9 6 0.00 0.02 -0.02 0.02 -0.05 0.03 0.04 -0.06 0.03 10 1 0.03 0.01 -0.02 0.23 -0.13 -0.00 0.36 -0.19 -0.02 11 1 0.07 -0.08 0.03 -0.06 0.09 -0.04 -0.06 0.08 -0.03 12 1 -0.06 -0.03 0.05 0.19 0.14 -0.20 0.24 0.18 -0.25 13 1 0.02 -0.02 0.01 0.12 -0.09 0.02 0.18 -0.14 0.02 14 1 0.06 -0.19 0.12 -0.11 0.15 -0.07 -0.13 0.21 -0.10 15 6 0.03 -0.00 -0.01 0.01 -0.01 0.05 -0.01 -0.06 -0.04 16 6 -0.01 0.01 0.01 -0.03 -0.07 -0.06 0.00 0.02 0.01 17 6 -0.00 -0.01 0.00 0.01 0.06 -0.03 0.00 0.01 0.01 18 6 0.00 0.01 -0.01 -0.00 -0.03 0.07 -0.00 -0.01 -0.03 19 6 0.00 0.00 0.01 -0.01 -0.02 -0.07 0.01 0.02 0.03 20 6 -0.01 -0.01 0.00 0.02 0.09 -0.00 -0.01 -0.03 0.01 21 1 0.01 -0.03 -0.02 0.11 0.26 0.22 -0.00 -0.04 -0.00 22 1 0.01 0.01 0.01 -0.06 -0.20 -0.05 0.04 0.14 0.02 23 1 -0.00 0.03 -0.05 -0.01 -0.19 0.45 -0.00 0.03 -0.13 24 1 -0.01 -0.02 -0.02 0.06 0.17 0.11 0.01 0.02 0.02 25 1 0.04 0.02 0.00 -0.11 -0.39 -0.02 0.06 0.19 -0.01 26 6 0.12 -0.18 0.10 0.00 -0.02 -0.01 0.07 0.03 0.05 27 6 -0.11 0.19 -0.11 -0.00 0.01 0.01 -0.01 -0.00 -0.04 28 6 0.00 0.02 -0.04 -0.00 -0.02 -0.03 0.01 0.03 0.07 29 6 0.07 0.05 0.00 0.00 0.02 0.03 -0.01 -0.03 -0.05 30 1 0.17 -0.25 0.06 -0.00 -0.03 -0.05 0.01 0.06 0.09 31 1 -0.20 0.12 -0.04 -0.07 0.07 -0.06 0.11 -0.12 0.12 32 1 -0.09 -0.06 -0.01 0.05 -0.09 0.02 -0.11 0.18 -0.04 33 8 -0.04 -0.11 0.08 -0.00 -0.01 0.01 0.01 0.02 -0.03 34 6 0.07 0.04 -0.13 0.01 0.01 -0.01 -0.01 -0.02 0.02 35 6 0.05 0.16 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 36 8 -0.09 -0.12 0.06 0.00 0.01 0.00 -0.01 -0.01 -0.00 37 1 0.09 0.07 -0.03 -0.03 -0.03 0.00 0.06 0.07 0.00 38 1 0.02 0.09 0.11 -0.00 -0.00 -0.01 0.01 0.00 0.02 39 1 0.01 -0.06 -0.11 0.00 -0.00 -0.02 -0.00 0.00 0.03 40 1 0.02 0.08 -0.09 0.01 0.02 -0.04 -0.03 -0.03 0.09 41 1 -0.29 0.22 -0.09 -0.08 0.05 -0.03 0.06 -0.07 0.07 42 1 -0.10 0.22 -0.11 0.06 -0.04 -0.00 -0.17 0.15 -0.02 43 1 0.21 -0.19 0.05 -0.10 -0.01 0.02 0.33 0.02 -0.11 44 1 0.27 -0.26 0.09 0.11 0.00 -0.01 -0.19 -0.08 0.04 67 68 69 A A A Frequencies -- 1135.1685 1152.3357 1155.4173 Red. masses -- 2.3447 1.7197 3.1131 Frc consts -- 1.7802 1.3454 2.4487 IR Inten -- 20.1793 3.5506 53.7753 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.14 0.00 0.00 -0.01 0.07 0.03 -0.13 2 8 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.04 3 1 0.01 0.04 -0.06 0.00 0.00 -0.00 0.01 0.03 -0.06 4 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.05 0.06 -0.02 5 6 0.03 -0.03 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.01 6 6 -0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 -0.01 0.02 -0.00 0.00 0.00 -0.02 -0.00 0.01 8 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.01 9 6 -0.02 0.03 -0.01 -0.00 0.00 -0.00 -0.02 0.03 -0.01 10 1 -0.17 0.09 0.01 -0.00 0.00 -0.00 -0.07 0.05 -0.01 11 1 0.03 -0.05 0.03 0.00 -0.00 0.00 0.07 -0.10 0.05 12 1 -0.11 -0.08 0.11 -0.00 -0.00 0.00 -0.11 -0.06 0.10 13 1 -0.07 0.05 -0.01 -0.00 0.00 0.00 0.02 -0.02 0.00 14 1 0.08 -0.12 0.08 0.00 -0.01 0.01 0.08 -0.22 0.14 15 6 -0.05 -0.07 -0.03 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 16 6 -0.01 -0.05 -0.03 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 17 6 0.01 0.06 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 18 6 -0.01 -0.03 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 20 6 0.02 0.04 0.02 0.00 0.00 0.00 0.01 0.02 0.01 21 1 0.08 0.22 0.26 0.01 0.01 0.02 0.02 0.08 0.08 22 1 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.05 -0.01 23 1 -0.01 -0.11 0.21 -0.00 -0.01 0.01 -0.00 -0.04 0.09 24 1 0.05 0.16 0.12 0.00 0.01 0.01 0.01 0.03 0.04 25 1 -0.07 -0.15 -0.02 -0.00 0.00 -0.00 -0.05 -0.16 0.01 26 6 -0.04 0.07 0.08 -0.00 0.01 0.00 -0.01 -0.07 0.10 27 6 -0.01 -0.07 -0.06 0.01 0.00 -0.00 0.01 0.05 -0.06 28 6 -0.06 0.16 0.04 -0.05 0.02 0.01 0.20 -0.20 0.15 29 6 0.03 -0.06 -0.05 0.03 -0.00 -0.01 -0.09 0.03 -0.05 30 1 0.09 -0.03 0.17 0.07 -0.09 0.06 -0.18 0.28 -0.07 31 1 0.18 -0.19 0.17 -0.03 -0.01 0.04 -0.03 0.02 -0.02 32 1 -0.08 0.17 -0.03 -0.05 -0.00 -0.01 -0.11 0.20 -0.04 33 8 0.00 -0.02 -0.01 0.03 -0.03 0.03 0.01 0.07 -0.04 34 6 0.02 -0.02 -0.01 -0.14 0.07 -0.07 -0.04 0.00 0.04 35 6 -0.00 0.04 -0.02 0.13 -0.07 0.06 0.01 -0.05 -0.01 36 8 -0.01 -0.06 0.03 -0.04 -0.00 -0.03 -0.01 0.04 -0.05 37 1 0.12 0.11 -0.01 -0.38 0.05 0.23 0.01 0.09 0.05 38 1 -0.03 -0.01 0.10 0.22 0.21 -0.36 0.03 -0.00 -0.08 39 1 -0.03 -0.07 0.02 0.22 0.48 -0.07 0.04 0.11 0.03 40 1 -0.05 0.01 0.11 0.11 -0.42 0.10 -0.00 -0.08 0.08 41 1 0.20 -0.20 0.14 0.07 -0.01 0.00 -0.27 0.03 0.07 42 1 0.14 0.16 -0.01 0.03 0.01 -0.00 -0.43 0.18 -0.06 43 1 0.21 0.11 -0.18 0.03 0.01 -0.01 -0.05 -0.01 -0.04 44 1 -0.20 -0.15 0.06 -0.02 -0.00 0.00 -0.28 -0.11 0.09 70 71 72 A A A Frequencies -- 1172.3385 1182.9463 1183.8942 Red. masses -- 2.2911 1.1369 1.1544 Frc consts -- 1.8552 0.9373 0.9533 IR Inten -- 32.1775 0.3043 0.4565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 -0.03 0.01 -0.00 -0.01 0.02 0.00 0.00 2 8 -0.01 -0.05 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 0.02 0.23 -0.63 -0.00 -0.01 0.03 -0.00 -0.02 0.05 4 6 -0.05 0.04 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 5 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 6 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.05 -0.02 -0.00 7 6 -0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.05 -0.03 0.04 8 6 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 9 6 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.00 10 1 0.12 -0.04 -0.02 0.05 -0.02 -0.01 0.20 -0.08 -0.03 11 1 0.02 0.01 -0.02 -0.02 0.07 -0.05 -0.14 0.39 -0.24 12 1 -0.07 -0.04 0.07 -0.09 -0.06 0.09 -0.42 -0.28 0.41 13 1 0.11 -0.06 -0.00 0.09 -0.04 -0.01 0.44 -0.18 -0.05 14 1 0.01 -0.01 0.03 0.00 0.00 -0.00 -0.03 0.09 -0.06 15 6 0.07 0.23 0.10 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 16 6 0.01 0.01 0.02 0.00 0.02 -0.01 -0.00 -0.01 -0.00 17 6 -0.02 -0.08 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.01 18 6 0.01 0.03 0.02 -0.00 -0.03 0.06 -0.00 0.00 -0.01 19 6 -0.02 -0.03 -0.08 0.01 0.05 -0.00 -0.00 -0.01 0.01 20 6 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.08 -0.16 -0.26 -0.04 -0.09 -0.12 0.01 0.04 0.05 22 1 -0.05 -0.16 -0.07 0.12 0.45 -0.05 -0.02 -0.07 0.02 23 1 0.01 0.03 0.02 -0.01 -0.25 0.60 0.00 0.05 -0.12 24 1 -0.05 -0.17 -0.08 -0.12 -0.28 -0.39 0.03 0.08 0.10 25 1 -0.11 -0.37 0.08 0.05 0.20 -0.03 -0.01 -0.00 -0.00 26 6 0.02 0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 28 6 -0.04 0.06 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 29 6 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 0.04 -0.03 0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 31 1 0.04 -0.05 0.05 0.00 -0.00 0.00 -0.01 0.01 -0.01 32 1 -0.02 0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 33 8 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 8 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 0.02 0.04 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 38 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.00 39 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 40 1 -0.02 -0.02 0.06 -0.00 -0.00 0.01 0.00 0.01 -0.02 41 1 -0.02 -0.06 0.04 -0.01 -0.00 0.00 0.02 0.01 -0.01 42 1 0.08 0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 43 1 -0.09 0.08 -0.05 -0.01 0.00 -0.00 0.01 -0.01 0.01 44 1 -0.02 -0.05 -0.00 -0.01 -0.00 0.00 -0.03 0.02 -0.00 73 74 75 A A A Frequencies -- 1203.5137 1208.3442 1210.1843 Red. masses -- 2.4780 1.1806 1.2279 Frc consts -- 2.1147 1.0156 1.0595 IR Inten -- 3.8178 1.9603 6.8207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.06 -0.03 -0.02 0.02 -0.01 0.05 -0.03 0.02 2 8 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 3 1 0.00 -0.03 0.09 0.00 -0.00 0.02 -0.01 -0.02 0.06 4 6 0.18 -0.15 0.04 0.02 -0.02 0.01 -0.06 0.05 -0.01 5 6 0.01 -0.03 0.01 0.01 -0.02 0.01 0.02 -0.04 0.03 6 6 -0.03 0.07 -0.04 -0.02 0.02 -0.00 -0.04 0.00 0.02 7 6 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 8 6 -0.08 0.03 0.01 -0.01 0.01 -0.00 0.01 0.03 -0.03 9 6 0.04 -0.03 0.01 0.02 -0.01 0.00 0.04 -0.01 -0.01 10 1 0.01 -0.02 0.02 0.11 -0.05 -0.02 0.48 -0.19 -0.07 11 1 -0.22 0.40 -0.22 -0.06 0.15 -0.09 -0.08 0.28 -0.18 12 1 -0.02 -0.04 0.04 0.00 0.00 -0.00 0.02 0.03 -0.03 13 1 -0.19 0.13 -0.02 -0.16 0.08 0.01 -0.43 0.16 0.07 14 1 -0.05 0.17 -0.09 0.04 -0.09 0.06 0.16 -0.44 0.27 15 6 0.04 0.05 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 16 6 -0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.02 -0.00 17 6 -0.01 -0.03 -0.01 0.01 0.03 0.04 -0.00 -0.00 -0.01 18 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.02 -0.02 0.01 0.05 -0.00 -0.00 -0.01 0.00 20 6 0.00 0.02 0.01 -0.01 -0.04 -0.04 0.00 0.01 0.01 21 1 0.04 0.04 0.05 -0.11 -0.27 -0.36 0.02 0.06 0.08 22 1 -0.05 -0.18 0.00 0.13 0.49 -0.06 -0.03 -0.12 0.02 23 1 0.00 0.00 0.02 0.00 0.00 0.02 -0.00 0.01 -0.04 24 1 -0.05 -0.12 -0.13 0.11 0.26 0.35 -0.02 -0.04 -0.07 25 1 0.03 0.02 -0.00 -0.12 -0.44 0.06 0.03 0.15 -0.02 26 6 0.01 -0.01 0.03 -0.00 0.00 0.00 -0.01 0.01 -0.01 27 6 -0.02 -0.00 -0.07 -0.00 0.01 0.00 0.00 -0.02 -0.00 28 6 0.07 0.01 0.08 0.01 -0.01 -0.00 -0.01 0.01 0.00 29 6 -0.02 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.04 0.11 0.03 -0.01 0.00 -0.01 0.00 -0.00 0.01 31 1 0.04 -0.05 0.04 -0.00 0.01 -0.01 0.01 -0.01 0.01 32 1 -0.04 0.12 -0.02 0.00 -0.01 0.00 -0.00 0.01 -0.00 33 8 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 8 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 0.11 0.21 0.06 -0.01 -0.02 -0.00 0.02 0.03 0.01 38 1 -0.04 -0.10 -0.01 0.01 0.01 -0.00 -0.01 -0.03 0.00 39 1 0.05 0.08 -0.06 -0.01 -0.00 0.01 0.01 0.01 -0.02 40 1 -0.04 -0.08 0.18 0.01 0.01 -0.03 -0.01 -0.01 0.03 41 1 -0.23 -0.02 0.07 0.03 0.00 -0.01 -0.03 -0.01 0.01 42 1 0.18 0.09 -0.04 -0.02 -0.00 -0.00 0.05 -0.01 0.00 43 1 -0.06 0.04 -0.06 0.06 -0.02 0.01 -0.11 0.02 0.02 44 1 0.35 -0.16 0.01 -0.01 -0.01 0.00 0.05 0.01 -0.01 76 77 78 A A A Frequencies -- 1217.8345 1233.6851 1245.5766 Red. masses -- 1.2796 1.2887 1.4487 Frc consts -- 1.1181 1.1556 1.3242 IR Inten -- 22.3113 21.0972 71.6315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.04 0.01 -0.02 0.02 0.01 0.01 0.00 2 8 0.00 -0.02 0.02 -0.00 0.01 -0.01 -0.00 -0.01 0.00 3 1 0.02 0.10 -0.26 -0.01 -0.06 0.15 0.00 0.05 -0.13 4 6 0.05 -0.04 0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 5 6 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 6 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.02 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 9 6 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.06 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 11 1 -0.07 0.14 -0.08 0.02 -0.04 0.02 0.00 -0.01 0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 13 1 -0.15 0.08 0.01 0.04 -0.02 -0.00 -0.01 0.00 0.00 14 1 0.01 -0.04 0.02 -0.00 0.02 -0.00 -0.00 -0.01 -0.00 15 6 0.00 0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.01 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 0.04 0.08 0.11 -0.02 -0.03 -0.05 0.01 0.02 0.02 22 1 -0.03 -0.09 0.01 0.00 0.01 -0.00 0.00 0.01 0.00 23 1 -0.00 -0.03 0.06 0.00 0.01 -0.03 -0.00 -0.01 0.01 24 1 -0.03 -0.09 -0.11 0.01 0.02 0.03 -0.00 -0.01 -0.01 25 1 0.01 0.02 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.01 0.02 0.01 0.00 -0.00 -0.01 0.00 -0.01 27 6 -0.00 0.03 0.03 -0.02 -0.04 -0.04 -0.03 -0.00 0.05 28 6 0.00 -0.03 -0.05 0.04 0.07 0.04 0.09 0.05 -0.09 29 6 -0.00 0.01 0.02 -0.02 -0.02 -0.01 -0.04 -0.01 0.03 30 1 -0.01 -0.03 -0.06 -0.03 0.08 0.03 -0.09 0.10 -0.08 31 1 -0.02 0.05 -0.05 0.07 -0.06 0.03 0.09 0.01 -0.08 32 1 0.03 -0.06 0.01 0.03 0.07 -0.00 0.13 -0.01 0.03 33 8 -0.02 -0.00 -0.00 -0.03 -0.00 -0.03 -0.01 -0.04 0.02 34 6 0.02 -0.00 0.02 0.00 0.02 0.03 -0.06 0.05 -0.00 35 6 0.04 -0.01 0.02 0.07 -0.03 0.00 0.02 -0.02 -0.03 36 8 -0.02 0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.02 0.05 37 1 -0.18 -0.26 -0.05 -0.08 0.05 0.08 0.25 0.54 0.18 38 1 0.12 0.23 -0.03 0.15 0.18 -0.09 -0.16 -0.52 -0.17 39 1 -0.11 -0.10 0.22 -0.22 -0.11 0.53 0.01 0.15 0.05 40 1 0.09 0.12 -0.35 0.15 0.15 -0.51 0.10 -0.04 -0.24 41 1 0.30 0.01 -0.04 -0.22 -0.04 0.05 0.03 0.03 -0.05 42 1 -0.25 -0.00 0.01 0.13 0.04 -0.01 -0.12 -0.05 0.03 43 1 0.39 -0.08 -0.02 -0.26 0.08 -0.02 0.18 -0.06 0.02 44 1 -0.25 0.03 0.02 0.19 -0.06 -0.01 -0.12 0.06 -0.01 79 80 81 A A A Frequencies -- 1271.7055 1304.0963 1317.7984 Red. masses -- 2.2253 1.5696 2.8740 Frc consts -- 2.1203 1.5728 2.9406 IR Inten -- 70.4928 17.9185 8.0585 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.07 0.03 0.05 0.03 -0.05 -0.07 2 8 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.01 -0.01 3 1 -0.00 0.01 -0.02 0.01 0.12 -0.34 -0.01 -0.08 0.20 4 6 -0.01 -0.00 0.01 -0.03 -0.02 0.01 -0.06 -0.03 0.07 5 6 0.00 0.01 -0.01 -0.01 0.03 -0.02 -0.01 0.06 -0.04 6 6 0.01 -0.00 0.00 0.02 -0.01 -0.00 0.06 -0.02 -0.01 7 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.03 0.04 8 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.05 -0.03 9 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.05 -0.02 -0.01 10 1 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 11 1 0.01 -0.02 0.01 0.02 -0.05 0.03 0.04 -0.10 0.06 12 1 0.01 0.01 -0.01 0.03 0.02 -0.03 0.06 0.04 -0.05 13 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.01 14 1 -0.00 0.01 -0.01 -0.00 -0.01 -0.02 0.01 0.04 -0.01 15 6 -0.00 -0.00 0.00 -0.02 0.00 -0.06 -0.01 -0.06 0.20 16 6 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.03 0.11 -0.04 17 6 0.00 0.00 -0.00 0.01 0.02 0.02 -0.03 -0.07 -0.10 18 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.04 0.10 19 6 0.00 0.00 0.00 -0.00 -0.02 0.01 0.03 0.12 -0.03 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 -0.09 21 1 -0.00 -0.00 -0.00 0.01 0.04 0.07 -0.05 -0.08 -0.15 22 1 0.00 0.01 0.00 0.03 0.10 0.00 -0.07 -0.28 0.01 23 1 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.06 -0.12 24 1 0.00 0.01 0.00 -0.01 -0.03 -0.05 0.06 0.16 0.20 25 1 -0.00 0.01 -0.00 -0.02 -0.02 0.01 0.01 0.08 -0.03 26 6 0.01 0.00 -0.01 -0.12 0.00 -0.04 -0.07 0.05 0.05 27 6 -0.05 -0.05 0.03 -0.06 0.04 -0.00 -0.06 0.02 -0.03 28 6 0.20 0.17 -0.10 0.06 -0.03 0.05 0.05 -0.04 -0.01 29 6 -0.08 -0.06 0.04 -0.01 0.00 -0.01 -0.01 0.01 0.01 30 1 -0.18 0.24 -0.09 -0.01 0.06 0.02 -0.02 0.01 -0.05 31 1 0.25 -0.06 -0.11 -0.04 0.01 -0.00 -0.01 0.03 -0.04 32 1 0.27 0.07 0.05 -0.03 0.06 -0.01 -0.02 0.01 0.00 33 8 -0.01 -0.01 0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.00 34 6 0.01 -0.04 -0.03 0.01 -0.00 -0.01 -0.01 0.00 0.01 35 6 -0.01 0.02 0.06 -0.00 -0.01 -0.00 0.00 0.01 0.00 36 8 -0.04 -0.02 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 37 1 -0.25 -0.40 -0.07 -0.00 0.02 0.02 -0.01 -0.04 -0.02 38 1 0.08 0.30 0.13 0.05 0.12 0.03 -0.01 -0.04 -0.02 39 1 0.09 -0.04 -0.24 -0.01 -0.01 0.05 0.04 0.03 -0.10 40 1 -0.08 -0.14 0.32 -0.03 0.00 0.07 0.02 0.00 -0.05 41 1 -0.26 0.01 -0.00 -0.04 0.05 -0.02 0.47 -0.13 0.05 42 1 -0.16 -0.01 0.03 0.56 -0.16 0.00 -0.06 0.07 -0.02 43 1 -0.02 0.00 0.01 0.46 -0.19 0.06 0.31 -0.01 -0.06 44 1 -0.02 0.02 -0.01 0.39 -0.00 -0.04 0.35 -0.22 0.03 82 83 84 A A A Frequencies -- 1322.2072 1334.6304 1356.1720 Red. masses -- 4.1501 1.4704 1.5657 Frc consts -- 4.2747 1.5431 1.6966 IR Inten -- 0.7780 10.2934 4.3785 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 -0.05 0.04 0.02 0.07 0.06 2 8 -0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.02 0.01 3 1 0.00 -0.07 0.20 0.00 -0.04 0.12 0.01 0.10 -0.29 4 6 -0.17 -0.15 0.19 0.02 0.03 -0.03 -0.00 -0.01 -0.01 5 6 -0.02 0.13 -0.09 -0.01 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.17 -0.05 -0.04 -0.03 0.00 0.01 0.00 -0.00 -0.00 7 6 -0.10 -0.06 0.09 0.01 0.01 -0.01 -0.00 -0.00 0.00 8 6 -0.05 0.15 -0.09 0.01 -0.02 0.01 -0.00 0.00 -0.00 9 6 0.16 -0.05 -0.03 -0.02 0.00 0.01 0.00 -0.00 0.00 10 1 0.14 -0.04 -0.03 -0.05 0.02 0.01 -0.01 -0.00 -0.00 11 1 0.10 -0.28 0.17 -0.02 0.05 -0.03 -0.00 0.00 -0.00 12 1 0.11 0.09 -0.12 0.01 0.00 -0.01 0.00 0.00 -0.00 13 1 -0.37 0.18 0.02 0.11 -0.06 -0.01 -0.00 0.00 -0.00 14 1 -0.03 0.17 -0.12 0.02 -0.05 0.04 0.00 -0.01 -0.00 15 6 -0.00 0.06 -0.11 0.00 0.04 -0.06 -0.01 -0.02 -0.05 16 6 -0.02 -0.07 0.02 -0.01 -0.04 0.01 0.03 0.09 0.01 17 6 0.02 0.04 0.07 0.01 0.03 0.05 -0.01 -0.02 -0.02 18 6 0.00 0.03 -0.06 0.00 0.02 -0.05 -0.00 -0.04 0.09 19 6 -0.02 -0.08 0.01 -0.01 -0.06 0.01 0.01 0.04 0.02 20 6 0.02 0.04 0.06 0.01 0.03 0.04 -0.03 -0.08 -0.07 21 1 0.01 0.03 0.06 -0.01 -0.01 -0.01 0.13 0.30 0.45 22 1 0.04 0.15 -0.01 0.03 0.10 -0.01 0.06 0.23 -0.00 23 1 -0.00 -0.04 0.08 -0.00 -0.02 0.04 0.00 0.11 -0.25 24 1 -0.04 -0.11 -0.12 -0.03 -0.07 -0.09 -0.05 -0.11 -0.15 25 1 -0.02 -0.09 0.02 -0.01 -0.02 0.01 -0.12 -0.44 0.08 26 6 0.05 -0.03 0.03 -0.04 0.05 0.04 -0.01 -0.02 0.01 27 6 0.04 -0.01 -0.01 -0.05 -0.01 -0.04 0.03 -0.01 -0.01 28 6 -0.04 0.00 -0.01 0.04 -0.02 -0.02 -0.02 0.01 -0.00 29 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 30 1 0.01 -0.03 -0.01 -0.02 -0.01 -0.05 0.00 -0.01 -0.00 31 1 -0.00 -0.00 0.01 0.02 0.02 -0.04 0.00 -0.01 0.01 32 1 -0.01 -0.03 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 33 8 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 34 6 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.00 0.01 35 6 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.02 0.01 36 8 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 37 1 -0.00 -0.02 -0.01 -0.03 -0.11 -0.05 -0.02 -0.08 -0.03 38 1 -0.02 -0.07 -0.02 -0.04 -0.12 -0.05 -0.04 -0.10 -0.05 39 1 0.00 0.00 -0.02 0.06 0.03 -0.16 0.01 0.00 -0.04 40 1 0.01 0.00 -0.04 0.05 -0.00 -0.12 0.02 -0.00 -0.06 41 1 -0.01 -0.01 0.01 0.53 -0.19 0.08 -0.03 -0.02 0.03 42 1 -0.29 0.10 -0.02 -0.26 0.16 -0.03 -0.18 0.06 -0.02 43 1 -0.30 0.09 -0.03 -0.13 0.12 -0.07 -0.24 0.07 -0.05 44 1 -0.10 -0.02 0.03 0.53 -0.26 0.02 0.18 0.02 0.01 85 86 87 A A A Frequencies -- 1361.6289 1371.3357 1378.0856 Red. masses -- 1.4326 1.4019 1.3839 Frc consts -- 1.5650 1.5533 1.5485 IR Inten -- 3.8499 14.2905 20.3496 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.02 -0.09 -0.02 0.03 0.10 0.04 2 8 0.00 0.01 -0.00 0.01 0.03 -0.01 -0.01 -0.03 0.01 3 1 -0.01 -0.05 0.15 -0.01 -0.12 0.35 0.02 0.14 -0.38 4 6 -0.05 -0.02 0.04 0.01 0.02 -0.01 -0.00 -0.02 0.00 5 6 0.05 -0.07 0.04 -0.01 0.02 -0.01 0.01 -0.01 0.01 6 6 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.06 0.04 -0.06 -0.01 -0.01 0.01 0.01 0.01 -0.01 8 6 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.09 0.06 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 10 1 0.52 -0.19 -0.09 -0.10 0.04 0.02 0.07 -0.03 -0.02 11 1 0.10 -0.23 0.14 -0.02 0.06 -0.03 0.01 -0.04 0.03 12 1 -0.18 -0.13 0.18 0.05 0.03 -0.05 -0.03 -0.03 0.03 13 1 -0.22 0.10 0.02 0.07 -0.03 -0.01 -0.05 0.02 0.00 14 1 -0.15 0.48 -0.30 0.04 -0.11 0.07 -0.03 0.08 -0.05 15 6 0.00 0.02 -0.01 0.01 0.04 -0.03 -0.01 -0.04 0.02 16 6 0.01 0.01 0.00 0.01 0.04 0.00 -0.01 -0.03 0.00 17 6 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 0.00 -0.02 18 6 -0.00 -0.00 0.01 -0.00 -0.01 0.03 0.00 0.01 -0.02 19 6 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.02 0.01 20 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 21 1 0.02 0.04 0.07 0.05 0.11 0.16 -0.04 -0.07 -0.10 22 1 0.01 0.05 -0.01 0.03 0.12 -0.02 -0.02 -0.08 0.02 23 1 0.00 0.02 -0.04 0.00 0.05 -0.13 -0.00 -0.04 0.09 24 1 -0.02 -0.05 -0.05 -0.05 -0.13 -0.15 0.04 0.11 0.12 25 1 -0.04 -0.11 0.02 -0.08 -0.28 0.04 0.06 0.22 -0.03 26 6 0.00 0.00 0.01 0.01 0.02 -0.00 -0.01 -0.02 0.02 27 6 -0.03 0.01 -0.00 -0.03 0.01 0.02 0.02 -0.01 -0.01 28 6 0.02 -0.01 0.00 0.01 -0.02 -0.04 -0.02 -0.01 -0.05 29 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.02 30 1 -0.01 0.01 -0.01 -0.01 -0.03 -0.06 -0.01 -0.03 -0.08 31 1 -0.00 0.01 -0.01 0.02 0.02 -0.04 0.02 0.02 -0.04 32 1 -0.00 0.01 0.00 -0.00 -0.02 0.01 -0.04 -0.03 0.01 33 8 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 34 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.02 0.01 -0.02 35 6 -0.00 -0.01 -0.00 -0.02 -0.09 -0.05 -0.02 -0.08 -0.05 36 8 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 0.03 37 1 0.01 0.02 0.01 0.10 0.37 0.14 0.09 0.34 0.12 38 1 0.01 0.04 0.02 0.15 0.43 0.22 0.14 0.40 0.21 39 1 0.01 0.00 -0.02 -0.03 -0.01 0.13 -0.01 -0.00 0.04 40 1 0.00 0.00 0.00 -0.09 0.03 0.23 -0.06 0.04 0.15 41 1 0.11 -0.02 0.00 0.14 -0.01 -0.02 0.12 -0.05 0.02 42 1 0.09 -0.02 0.00 0.03 -0.03 0.01 -0.29 0.09 -0.02 43 1 0.05 -0.01 -0.01 0.13 -0.03 0.03 -0.27 0.09 -0.06 44 1 -0.01 -0.02 0.01 -0.11 -0.04 -0.01 0.24 -0.01 0.02 88 89 90 A A A Frequencies -- 1380.8722 1404.8448 1409.5820 Red. masses -- 1.3133 1.5783 1.2920 Frc consts -- 1.4754 1.8353 1.5125 IR Inten -- 2.6451 8.1120 15.5959 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 -0.04 -0.01 -0.01 0.02 0.00 2 8 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 3 1 0.00 0.00 -0.00 -0.00 -0.05 0.13 0.00 0.02 -0.05 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 8 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 9 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 10 1 0.02 -0.01 -0.00 0.04 -0.01 -0.00 -0.02 0.01 0.00 11 1 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.01 12 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 13 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 14 1 -0.01 0.02 -0.01 -0.01 0.04 -0.03 0.01 -0.02 0.01 15 6 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 21 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 22 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 23 1 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 24 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.01 25 1 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.01 -0.00 26 6 -0.02 0.01 0.01 -0.10 0.02 0.01 0.06 -0.01 -0.00 27 6 0.01 0.00 -0.00 0.15 -0.02 -0.00 -0.07 0.00 0.00 28 6 -0.00 -0.02 -0.03 -0.06 0.04 -0.02 0.00 0.00 -0.01 29 6 -0.01 0.01 0.01 0.06 -0.06 0.03 0.08 -0.09 0.04 30 1 0.01 -0.06 -0.02 -0.08 0.23 -0.13 -0.14 0.37 -0.22 31 1 0.05 0.00 -0.00 -0.23 0.09 -0.14 -0.38 0.20 -0.33 32 1 0.03 -0.05 0.00 -0.21 0.19 0.03 -0.34 0.41 0.05 33 8 0.00 0.04 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 34 6 0.02 -0.03 -0.13 0.00 0.00 0.01 0.00 -0.01 -0.02 35 6 0.01 0.02 0.05 -0.00 -0.00 -0.01 0.00 0.01 0.01 36 8 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 37 1 -0.09 -0.07 0.04 0.02 0.02 -0.00 0.01 -0.04 -0.01 38 1 -0.11 -0.31 -0.13 0.01 0.03 0.01 -0.01 -0.04 -0.05 39 1 -0.21 -0.05 0.72 0.00 -0.01 -0.03 -0.02 -0.00 0.08 40 1 -0.18 -0.08 0.43 0.01 0.01 -0.03 -0.02 -0.01 0.05 41 1 0.06 -0.01 0.01 -0.47 0.10 0.01 0.23 -0.06 0.00 42 1 -0.13 0.02 -0.01 -0.44 0.06 -0.02 0.21 -0.04 0.01 43 1 0.03 0.00 -0.01 0.40 -0.11 0.00 -0.20 0.06 -0.00 44 1 0.10 -0.05 0.01 0.28 -0.09 0.00 -0.15 0.05 -0.00 91 92 93 A A A Frequencies -- 1478.9475 1479.7229 1482.9709 Red. masses -- 1.1754 1.8902 2.0974 Frc consts -- 1.5148 2.4385 2.7177 IR Inten -- 1.4497 3.8435 16.5136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.03 0.03 2 8 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 3 1 0.01 0.01 -0.04 0.00 -0.01 0.02 0.00 -0.03 0.08 4 6 0.02 0.01 -0.01 -0.08 -0.05 0.07 0.05 0.03 -0.05 5 6 -0.02 0.01 0.00 0.08 -0.03 -0.01 -0.05 0.02 0.00 6 6 0.02 -0.02 0.01 -0.09 0.08 -0.02 0.04 -0.05 0.02 7 6 0.01 0.01 -0.01 -0.06 -0.04 0.06 0.04 0.02 -0.04 8 6 -0.02 0.02 -0.01 0.08 -0.08 0.03 -0.04 0.05 -0.02 9 6 0.00 -0.01 0.01 -0.01 0.07 -0.04 0.00 -0.04 0.03 10 1 -0.02 -0.01 0.01 0.13 0.02 -0.07 -0.06 -0.02 0.04 11 1 0.01 -0.07 0.05 -0.04 0.28 -0.20 0.03 -0.17 0.12 12 1 -0.07 -0.05 0.07 0.33 0.22 -0.32 -0.19 -0.13 0.19 13 1 -0.07 0.02 0.02 0.35 -0.09 -0.09 -0.18 0.04 0.05 14 1 -0.01 -0.02 0.02 0.03 0.13 -0.11 -0.01 -0.09 0.07 15 6 0.00 -0.02 0.04 -0.00 0.02 -0.05 0.00 0.05 -0.12 16 6 -0.01 -0.02 -0.02 0.01 0.02 0.03 0.02 0.05 0.07 17 6 0.01 0.03 0.01 -0.02 -0.05 -0.02 -0.03 -0.11 -0.04 18 6 -0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.04 -0.10 19 6 -0.01 -0.03 -0.01 0.01 0.05 0.02 0.03 0.11 0.04 20 6 0.00 0.02 -0.01 -0.01 -0.04 0.01 -0.02 -0.08 0.02 21 1 0.00 0.00 -0.04 0.01 0.00 0.07 0.02 0.00 0.16 22 1 0.03 0.11 -0.03 -0.03 -0.14 0.05 -0.08 -0.35 0.12 23 1 0.00 0.06 -0.15 -0.00 -0.09 0.21 -0.01 -0.21 0.50 24 1 -0.02 -0.04 -0.10 0.03 0.07 0.15 0.07 0.14 0.32 25 1 0.01 0.05 -0.03 -0.01 -0.05 0.05 -0.04 -0.17 0.11 26 6 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.01 27 6 -0.01 -0.06 0.03 -0.01 -0.02 0.01 -0.00 -0.02 0.01 28 6 0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 29 6 0.02 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 30 1 -0.06 0.24 -0.03 -0.03 0.14 -0.02 -0.02 0.09 0.02 31 1 -0.18 -0.08 0.28 -0.11 -0.05 0.17 -0.08 -0.02 0.09 32 1 -0.10 -0.26 -0.03 -0.06 -0.16 -0.02 -0.01 -0.08 -0.01 33 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.03 -0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.00 38 1 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.00 39 1 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 40 1 0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 41 1 0.05 0.20 -0.49 0.02 0.10 -0.23 0.01 0.05 -0.11 42 1 0.09 0.52 0.11 0.04 0.24 0.05 0.02 0.12 0.03 43 1 -0.02 -0.05 0.16 -0.03 -0.03 0.09 -0.00 -0.03 0.09 44 1 -0.03 -0.17 -0.02 -0.02 -0.09 -0.01 0.00 -0.10 -0.02 94 95 96 A A A Frequencies -- 1486.8102 1492.1793 1502.9615 Red. masses -- 1.0508 1.0682 1.0983 Frc consts -- 1.3686 1.4014 1.4617 IR Inten -- 3.7674 0.9536 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 2 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 3 1 -0.00 0.00 -0.00 0.01 0.01 -0.02 -0.01 -0.02 0.06 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 10 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.03 0.01 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 12 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.00 13 1 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.03 0.01 0.00 14 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 21 1 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.02 22 1 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.00 23 1 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.02 24 1 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 25 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 0.01 26 6 0.00 -0.00 0.01 -0.00 0.02 -0.01 -0.02 -0.06 0.04 27 6 0.00 0.01 -0.00 0.01 -0.03 0.01 -0.01 -0.03 0.02 28 6 -0.00 -0.01 -0.03 -0.03 -0.03 0.02 0.00 -0.01 0.01 29 6 -0.00 -0.03 -0.04 -0.04 -0.02 0.01 -0.01 -0.00 0.00 30 1 0.07 0.34 0.59 0.12 -0.28 0.21 0.01 -0.05 -0.00 31 1 -0.49 0.04 0.09 0.16 0.15 -0.46 0.04 0.02 -0.07 32 1 0.48 0.02 -0.01 0.29 0.46 0.05 0.02 0.06 0.01 33 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 35 6 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 36 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.06 0.04 0.03 -0.07 0.02 0.02 -0.02 -0.00 0.00 38 1 -0.00 -0.00 0.08 -0.01 -0.03 0.07 -0.00 -0.01 0.02 39 1 0.02 0.03 0.03 0.00 0.01 -0.01 0.07 0.09 0.02 40 1 -0.03 0.04 0.01 0.00 0.01 -0.01 -0.06 0.10 -0.02 41 1 0.05 -0.05 0.08 0.01 0.13 -0.29 0.02 0.11 -0.25 42 1 -0.07 -0.08 -0.02 0.04 0.31 0.06 0.07 0.26 0.06 43 1 -0.01 0.03 -0.06 -0.02 -0.07 0.19 0.10 0.18 -0.59 44 1 0.02 0.05 0.01 -0.03 -0.20 -0.02 0.15 0.61 0.08 97 98 99 A A A Frequencies -- 1517.6479 1527.1715 1529.1050 Red. masses -- 1.0881 1.1094 2.0827 Frc consts -- 1.4766 1.5244 2.8691 IR Inten -- 2.1824 0.6429 16.9456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 4 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.07 0.07 -0.02 5 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.07 0.06 6 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.10 -0.02 -0.03 7 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.06 -0.03 8 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.09 0.07 9 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.10 -0.01 -0.04 10 1 -0.01 0.00 0.00 0.04 -0.02 -0.00 -0.34 0.18 0.02 11 1 -0.00 0.01 -0.00 0.02 -0.04 0.02 -0.15 0.30 -0.17 12 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.09 0.05 0.01 13 1 -0.01 0.00 0.00 0.04 -0.02 -0.00 -0.34 0.16 0.02 14 1 -0.00 0.00 -0.00 0.02 -0.03 0.02 -0.15 0.30 -0.16 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.07 0.02 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.04 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.03 -0.08 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.05 0.02 19 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.07 0.04 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.07 21 1 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.08 0.19 0.21 22 1 -0.00 -0.01 0.00 0.00 0.02 -0.00 0.07 0.26 -0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.04 24 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.07 0.18 0.21 25 1 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.07 0.24 0.00 26 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 29 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 0.03 -0.03 0.10 0.01 -0.02 0.01 0.00 -0.00 0.00 31 1 -0.02 0.02 -0.06 0.02 -0.00 -0.01 0.00 -0.00 0.00 32 1 0.11 0.06 0.01 0.02 0.01 0.00 0.00 -0.00 0.00 33 8 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 34 6 0.00 0.04 0.00 -0.00 -0.07 -0.01 -0.00 -0.01 -0.00 35 6 -0.04 -0.01 0.05 -0.03 -0.00 0.04 -0.00 -0.00 0.00 36 8 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.56 -0.07 -0.13 0.34 -0.08 -0.09 0.03 -0.01 -0.01 38 1 0.07 0.25 -0.54 0.04 0.15 -0.33 0.00 0.01 -0.02 39 1 -0.22 -0.27 -0.06 0.37 0.45 0.13 0.04 0.04 0.01 40 1 0.17 -0.30 0.08 -0.32 0.49 -0.08 -0.03 0.05 -0.01 41 1 0.01 0.01 -0.02 -0.02 -0.00 0.01 -0.00 -0.00 0.00 42 1 -0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 43 1 0.01 0.02 -0.07 -0.01 -0.03 0.08 0.02 -0.02 0.04 44 1 0.02 0.06 0.01 -0.02 -0.08 -0.01 0.01 -0.05 -0.00 100 101 102 A A A Frequencies -- 1531.4554 1619.5319 1620.7422 Red. masses -- 2.0837 5.2243 5.3994 Frc consts -- 2.8794 8.0734 8.3565 IR Inten -- 6.8284 1.1874 0.7018 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.02 0.01 -0.01 -0.01 -0.03 0.03 2 8 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 3 1 0.00 0.01 -0.03 0.00 -0.00 0.02 0.00 -0.01 0.06 4 6 -0.05 0.05 -0.01 -0.15 -0.13 0.17 0.04 0.04 -0.05 5 6 -0.00 -0.05 0.04 0.04 0.16 -0.14 -0.01 -0.05 0.04 6 6 0.07 -0.02 -0.02 -0.17 -0.05 0.12 0.04 0.02 -0.03 7 6 -0.03 0.04 -0.02 0.23 0.15 -0.22 -0.06 -0.04 0.06 8 6 0.00 -0.07 0.06 -0.08 -0.13 0.13 0.02 0.04 -0.04 9 6 0.07 -0.00 -0.03 0.15 0.02 -0.08 -0.04 -0.01 0.02 10 1 -0.24 0.13 0.01 -0.19 0.16 -0.04 0.05 -0.04 0.01 11 1 -0.11 0.22 -0.12 -0.18 0.12 -0.02 0.05 -0.04 0.01 12 1 -0.06 0.04 -0.00 -0.31 -0.23 0.32 0.09 0.06 -0.08 13 1 -0.24 0.12 0.02 0.14 -0.19 0.09 -0.03 0.05 -0.03 14 1 -0.11 0.22 -0.12 0.21 -0.29 0.13 -0.06 0.08 -0.04 15 6 -0.03 -0.09 -0.04 -0.00 0.03 -0.07 0.01 0.13 -0.24 16 6 0.02 0.08 -0.05 -0.01 -0.04 0.03 -0.04 -0.18 0.12 17 6 0.02 0.05 0.11 -0.00 0.00 -0.06 -0.01 0.04 -0.19 18 6 -0.02 -0.07 -0.03 -0.00 -0.04 0.09 -0.01 -0.15 0.32 19 6 0.03 0.11 -0.05 0.01 0.03 -0.04 0.03 0.16 -0.15 20 6 0.02 0.02 0.09 0.01 0.01 0.05 0.02 -0.01 0.18 21 1 -0.10 -0.25 -0.27 -0.03 -0.07 -0.05 -0.08 -0.23 -0.12 22 1 -0.10 -0.36 0.01 -0.02 -0.05 -0.04 -0.07 -0.22 -0.12 23 1 -0.03 -0.08 -0.05 0.00 0.06 -0.13 0.00 0.18 -0.46 24 1 -0.09 -0.24 -0.28 0.02 0.06 0.01 0.06 0.22 0.02 25 1 -0.09 -0.33 -0.00 0.02 0.08 0.02 0.10 0.32 0.07 26 6 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 37 1 0.04 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 0.02 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 39 1 0.06 0.07 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 1 -0.05 0.08 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 41 1 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 42 1 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 43 1 -0.03 -0.03 0.10 -0.02 0.01 -0.03 0.00 -0.00 -0.01 44 1 -0.00 -0.11 -0.01 -0.02 0.05 0.01 0.04 0.00 -0.00 103 104 105 A A A Frequencies -- 1638.1307 1642.5716 2998.9104 Red. masses -- 5.2912 5.3017 1.0733 Frc consts -- 8.3658 8.4278 5.6874 IR Inten -- 7.8363 3.1486 43.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 1 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 0.00 4 6 -0.12 0.11 -0.03 -0.07 0.08 -0.03 -0.00 -0.00 0.00 5 6 0.12 -0.18 0.08 0.07 -0.12 0.06 -0.00 0.00 0.00 6 6 -0.21 0.12 -0.00 -0.12 0.07 -0.00 0.00 0.00 -0.00 7 6 0.10 -0.07 0.01 0.05 -0.05 0.01 -0.00 0.00 -0.00 8 6 -0.14 0.18 -0.08 -0.08 0.11 -0.05 -0.00 -0.00 0.00 9 6 0.22 -0.14 0.01 0.13 -0.09 0.01 -0.00 0.00 -0.00 10 1 -0.35 0.09 0.10 -0.21 0.05 0.06 0.00 -0.00 -0.00 11 1 0.01 -0.25 0.19 0.01 -0.15 0.11 0.00 0.00 -0.00 12 1 0.06 -0.12 0.06 0.05 -0.06 0.03 0.00 -0.00 0.00 13 1 0.29 -0.08 -0.07 0.16 -0.04 -0.04 -0.00 -0.00 0.00 14 1 -0.03 0.25 -0.18 -0.03 0.17 -0.12 0.00 -0.00 -0.00 15 6 0.03 0.08 0.05 -0.05 -0.15 -0.08 -0.00 0.00 -0.00 16 6 -0.04 -0.13 -0.02 0.07 0.23 0.04 -0.00 -0.00 -0.00 17 6 0.04 0.10 0.10 -0.06 -0.17 -0.15 -0.00 -0.00 0.00 18 6 -0.02 -0.05 -0.05 0.03 0.09 0.07 -0.00 -0.00 -0.00 19 6 0.04 0.13 0.03 -0.06 -0.22 -0.05 -0.00 0.00 -0.00 20 6 -0.04 -0.12 -0.10 0.07 0.20 0.17 -0.00 -0.00 0.00 21 1 0.05 0.11 0.20 -0.09 -0.17 -0.34 0.00 0.00 -0.00 22 1 -0.04 -0.16 0.07 0.06 0.26 -0.12 0.00 0.00 0.00 23 1 -0.02 -0.09 0.01 0.04 0.13 0.01 0.00 0.00 0.00 24 1 -0.04 -0.09 -0.16 0.06 0.13 0.26 0.00 0.00 -0.00 25 1 0.04 0.16 -0.07 -0.07 -0.29 0.11 0.00 0.00 0.00 26 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.01 31 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 32 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 33 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 0.00 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.02 0.01 36 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 0.06 -0.11 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.73 -0.26 0.01 39 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.46 0.38 -0.12 40 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.08 0.03 0.03 41 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 42 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 1 0.01 -0.00 -0.00 -0.03 -0.00 0.03 -0.00 -0.01 -0.00 44 1 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 3008.1658 3029.5157 3039.9685 Red. masses -- 1.0645 1.0644 1.0357 Frc consts -- 5.6753 5.7557 5.6393 IR Inten -- 65.5796 20.9519 7.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 -0.02 -0.00 0.01 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 -0.02 -0.07 0.00 -0.00 -0.01 0.00 27 6 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.03 -0.01 30 1 -0.04 -0.01 0.01 -0.03 -0.01 0.01 0.50 0.16 -0.15 31 1 0.00 0.01 0.00 0.01 0.03 0.01 -0.13 -0.52 -0.24 32 1 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.03 -0.03 0.55 33 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 34 6 -0.03 0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 35 6 -0.04 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.05 0.09 -0.16 0.00 -0.00 0.00 -0.00 0.01 -0.01 38 1 0.54 -0.19 0.01 -0.01 0.00 -0.00 0.05 -0.02 0.00 39 1 0.56 -0.45 0.14 -0.02 0.02 -0.00 -0.01 0.01 -0.00 40 1 -0.24 -0.13 -0.09 0.01 0.01 0.01 -0.01 -0.01 -0.01 41 1 0.00 -0.00 -0.00 -0.03 -0.16 -0.08 0.03 0.14 0.07 42 1 -0.00 0.00 -0.00 -0.00 -0.01 0.08 0.01 0.02 -0.13 43 1 0.01 0.02 0.01 0.22 0.81 0.34 0.02 0.08 0.03 44 1 0.00 0.00 -0.02 -0.00 0.01 -0.37 -0.00 0.00 -0.04 109 110 111 A A A Frequencies -- 3053.5448 3076.1751 3081.8956 Red. masses -- 1.0591 1.0962 1.0967 Frc consts -- 5.8185 6.1116 6.1371 IR Inten -- 24.9646 51.2437 1.0911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 -0.01 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.07 27 6 -0.01 -0.06 0.02 0.00 0.00 -0.00 0.00 0.02 0.05 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 30 1 -0.15 -0.04 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 1 0.02 0.10 0.04 -0.00 -0.01 -0.00 0.01 0.06 0.03 32 1 0.01 0.01 -0.12 -0.00 -0.00 0.01 -0.00 -0.01 0.07 33 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 34 6 -0.00 -0.00 -0.00 -0.08 -0.03 -0.03 -0.00 -0.00 -0.00 35 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 36 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 0.00 -0.00 0.01 -0.04 0.08 -0.16 0.00 -0.00 0.00 38 1 -0.01 0.00 -0.00 0.07 -0.03 0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 -0.00 0.17 -0.16 0.04 0.01 -0.00 0.00 40 1 0.01 0.01 0.00 0.75 0.48 0.32 0.01 0.00 0.00 41 1 0.13 0.67 0.34 -0.00 -0.00 -0.00 -0.07 -0.33 -0.16 42 1 0.03 0.07 -0.57 -0.00 -0.00 0.00 0.03 0.07 -0.50 43 1 0.04 0.14 0.06 -0.00 -0.01 -0.01 0.06 0.23 0.08 44 1 -0.00 0.00 -0.07 0.00 0.00 -0.01 -0.01 -0.05 0.72 112 113 114 A A A Frequencies -- 3098.7377 3100.4821 3110.2789 Red. masses -- 1.1018 1.0967 1.1026 Frc consts -- 6.2333 6.2117 6.2844 IR Inten -- 10.4385 28.1420 27.1795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 -0.02 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.02 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 0.01 0.02 0.01 0.01 -0.00 -0.07 -0.05 0.04 30 1 0.03 0.01 -0.00 -0.07 -0.02 0.02 0.75 0.22 -0.22 31 1 -0.04 -0.16 -0.07 -0.01 -0.04 -0.02 0.08 0.37 0.18 32 1 0.01 0.02 -0.22 0.00 -0.00 0.04 -0.00 0.02 -0.39 33 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 34 6 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 35 6 0.00 -0.00 0.00 -0.03 0.04 -0.07 -0.01 0.00 -0.01 36 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 37 1 -0.00 0.01 -0.01 0.20 -0.40 0.84 0.02 -0.04 0.08 38 1 0.00 0.00 0.00 0.19 -0.07 -0.01 0.04 -0.02 -0.00 39 1 0.00 -0.00 0.00 0.09 -0.07 0.02 0.01 -0.01 0.00 40 1 0.00 0.00 0.00 0.11 0.07 0.04 0.01 0.01 0.01 41 1 0.07 0.37 0.18 0.00 0.00 0.00 0.00 0.01 0.01 42 1 -0.03 -0.09 0.57 -0.00 -0.00 0.02 0.00 0.01 -0.05 43 1 0.06 0.24 0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 -0.00 -0.04 0.57 0.00 -0.00 0.01 -0.00 0.00 -0.02 115 116 117 A A A Frequencies -- 3113.1161 3156.9211 3158.6392 Red. masses -- 1.1026 1.0851 1.0853 Frc consts -- 6.2959 6.3715 6.3800 IR Inten -- 20.5454 1.8394 0.5348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.03 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.01 8 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.02 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.12 0.11 11 1 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.47 0.03 -0.23 12 1 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.41 0.40 -0.13 13 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.12 -0.41 0.37 14 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.13 0.01 -0.07 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.01 -0.03 0.02 -0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 0.01 0.04 0.02 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.05 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 0.05 0.31 -0.25 0.00 0.01 -0.00 22 1 0.00 0.00 0.00 0.07 0.05 0.55 0.00 0.00 0.01 23 1 0.00 -0.00 0.00 -0.15 -0.47 -0.20 -0.00 -0.01 -0.01 24 1 0.00 0.00 -0.00 0.07 0.37 -0.29 0.00 0.01 -0.01 25 1 -0.00 -0.00 -0.00 0.01 0.01 0.08 0.00 0.00 0.00 26 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 29 6 -0.01 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 0.14 0.59 0.25 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.03 -0.06 0.68 0.00 0.00 -0.00 0.00 0.00 -0.00 33 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 0.03 0.15 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 -0.01 -0.03 0.21 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.01 0.05 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.10 0.00 0.00 -0.01 -0.00 0.00 -0.01 118 119 120 A A A Frequencies -- 3164.1504 3167.3347 3173.8202 Red. masses -- 1.0880 1.0889 1.0922 Frc consts -- 6.4179 6.4359 6.4819 IR Inten -- 5.4690 10.5998 23.6668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.01 -0.04 0.04 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.05 -0.00 0.03 0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 10 1 0.00 0.01 -0.01 -0.06 -0.19 0.17 -0.00 -0.00 0.00 11 1 -0.01 -0.00 0.01 0.61 0.03 -0.29 -0.01 -0.00 0.00 12 1 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.01 0.01 0.14 0.48 -0.43 -0.00 -0.00 0.00 14 1 0.01 0.00 -0.00 -0.17 -0.01 0.09 -0.01 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 -0.01 -0.04 0.03 -0.00 -0.00 0.00 -0.01 -0.03 0.03 18 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 19 6 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.01 0.04 20 6 0.01 0.04 -0.03 0.00 0.00 -0.00 -0.01 -0.04 0.03 21 1 -0.08 -0.45 0.36 -0.00 -0.01 0.01 0.09 0.48 -0.38 22 1 -0.05 -0.04 -0.39 -0.00 -0.00 -0.01 -0.06 -0.04 -0.41 23 1 -0.07 -0.22 -0.09 -0.00 -0.00 -0.00 0.13 0.41 0.18 24 1 0.10 0.51 -0.40 0.00 0.01 -0.01 0.07 0.35 -0.28 25 1 0.01 0.01 0.10 0.00 0.00 0.00 0.01 0.01 0.09 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 35 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 -0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 0.00 -0.02 121 122 123 A A A Frequencies -- 3180.5639 3184.3713 3189.3606 Red. masses -- 1.0928 1.0966 1.0936 Frc consts -- 6.5131 6.5515 6.5542 IR Inten -- 22.0064 17.6053 11.5116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.01 6 6 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.05 0.05 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.01 8 6 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.04 -0.00 0.02 9 6 0.01 0.03 -0.02 0.00 0.00 -0.00 -0.01 -0.05 0.05 10 1 -0.09 -0.32 0.29 -0.00 -0.00 0.00 0.17 0.61 -0.54 11 1 0.22 0.02 -0.11 0.01 0.00 -0.00 0.39 0.02 -0.19 12 1 0.52 -0.51 0.16 0.01 -0.01 0.00 0.17 -0.17 0.06 13 1 -0.08 -0.25 0.23 -0.00 -0.00 0.00 -0.01 -0.03 0.03 14 1 0.23 0.02 -0.11 0.01 0.00 -0.00 0.20 0.01 -0.10 15 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.02 -0.05 -0.02 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.00 -0.05 0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 21 1 0.00 0.01 -0.01 -0.05 -0.26 0.20 0.00 0.01 -0.01 22 1 -0.00 -0.00 -0.01 0.08 0.05 0.58 -0.00 -0.00 -0.00 23 1 -0.00 -0.01 -0.00 0.19 0.58 0.25 0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 0.05 0.23 -0.19 0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 0.01 0.01 0.10 0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 30 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 33 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 36 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 40 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 124 125 126 A A A Frequencies -- 3195.4811 3210.1023 3816.4600 Red. masses -- 1.0924 1.0914 1.0664 Frc consts -- 6.5721 6.6261 9.1511 IR Inten -- 6.4481 2.5514 25.7245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.06 -0.03 3 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.18 0.90 0.39 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.07 -0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.01 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.02 -0.08 0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.10 -0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.12 0.12 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.07 0.24 -0.22 0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.81 0.05 -0.40 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.01 -0.01 -0.08 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.00 -0.01 -0.04 -0.02 -0.00 0.00 -0.00 24 1 -0.00 -0.00 0.00 -0.03 -0.14 0.11 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.12 0.10 0.97 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 33 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 34 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 36 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 -0.00 0.00 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Molecular mass: 298.15689 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5096.376090 8806.985474 11738.235945 X 0.999999 -0.001039 0.000040 Y 0.001040 0.999928 -0.011989 Z -0.000028 0.011989 0.999928 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01700 0.00983 0.00738 Rotational constants (GHZ): 0.35412 0.20492 0.15375 Zero-point vibrational energy 971875.8 (Joules/Mol) 232.28390 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.46 46.30 55.81 59.72 73.24 (Kelvin) 88.69 111.85 172.32 237.13 272.28 298.15 310.85 323.28 324.48 379.21 414.03 424.03 462.70 494.85 515.43 571.71 582.41 595.34 598.73 654.64 719.09 770.44 821.77 890.84 914.08 916.25 919.37 950.70 985.84 1025.15 1029.23 1054.72 1100.10 1112.22 1131.80 1146.93 1226.62 1232.22 1235.52 1278.88 1299.85 1332.57 1344.50 1357.24 1368.50 1396.82 1416.95 1420.03 1441.04 1442.12 1467.44 1468.77 1485.63 1502.74 1514.30 1514.96 1524.94 1539.84 1559.20 1588.35 1607.98 1633.25 1657.95 1662.39 1686.73 1702.00 1703.36 1731.59 1738.54 1741.19 1752.19 1775.00 1792.11 1829.70 1876.30 1896.02 1902.36 1920.24 1951.23 1959.08 1973.05 1982.76 1986.77 2021.26 2028.07 2127.88 2128.99 2133.66 2139.19 2146.91 2162.43 2183.56 2197.26 2200.04 2203.42 2330.15 2331.89 2356.90 2363.29 4314.76 4328.08 4358.80 4373.84 4393.37 4425.93 4434.16 4458.39 4460.90 4475.00 4479.08 4542.11 4544.58 4552.51 4557.09 4566.42 4576.12 4581.60 4588.78 4597.58 4618.62 5491.03 Zero-point correction= 0.370168 (Hartree/Particle) Thermal correction to Energy= 0.390294 Thermal correction to Enthalpy= 0.391238 Thermal correction to Gibbs Free Energy= 0.319399 Sum of electronic and zero-point Energies= -962.841870 Sum of electronic and thermal Energies= -962.821744 Sum of electronic and thermal Enthalpies= -962.820800 Sum of electronic and thermal Free Energies= -962.892639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.913 78.946 151.198 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.974 Rotational 0.889 2.981 34.620 Vibrational 243.136 72.985 73.603 Vibration 1 0.593 1.986 6.588 Vibration 2 0.594 1.983 5.690 Vibration 3 0.594 1.981 5.320 Vibration 4 0.594 1.981 5.186 Vibration 5 0.595 1.977 4.782 Vibration 6 0.597 1.973 4.404 Vibration 7 0.599 1.964 3.947 Vibration 8 0.609 1.933 3.104 Vibration 9 0.623 1.886 2.494 Vibration 10 0.633 1.855 2.235 Vibration 11 0.641 1.830 2.068 Vibration 12 0.645 1.817 1.992 Vibration 13 0.649 1.803 1.921 Vibration 14 0.650 1.802 1.914 Vibration 15 0.670 1.740 1.638 Vibration 16 0.685 1.696 1.487 Vibration 17 0.689 1.684 1.447 Vibration 18 0.707 1.632 1.302 Vibration 19 0.723 1.588 1.194 Vibration 20 0.733 1.558 1.130 Vibration 21 0.764 1.476 0.972 Vibration 22 0.770 1.460 0.945 Vibration 23 0.777 1.440 0.913 Vibration 24 0.779 1.435 0.905 Vibration 25 0.813 1.350 0.781 Vibration 26 0.855 1.250 0.659 Vibration 27 0.890 1.172 0.575 Vibration 28 0.927 1.094 0.502 Vibration 29 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.122156-146 -146.913085 -338.279878 Total V=0 0.225012D+24 23.352206 53.770442 Vib (Bot) 0.734688-162 -162.133897 -373.327094 Vib (Bot) 1 0.101175D+02 1.005074 2.314269 Vib (Bot) 2 0.643265D+01 0.808390 1.861386 Vib (Bot) 3 0.533409D+01 0.727061 1.674119 Vib (Bot) 4 0.498424D+01 0.697599 1.606280 Vib (Bot) 5 0.406058D+01 0.608588 1.401325 Vib (Bot) 6 0.334952D+01 0.524983 1.208817 Vib (Bot) 7 0.265017D+01 0.423273 0.974622 Vib (Bot) 8 0.170641D+01 0.232083 0.534390 Vib (Bot) 9 0.122480D+01 0.088065 0.202777 Vib (Bot) 10 0.105786D+01 0.024430 0.056251 Vib (Bot) 11 0.959516D+00 -0.017948 -0.041327 Vib (Bot) 12 0.917056D+00 -0.037604 -0.086586 Vib (Bot) 13 0.878576D+00 -0.056221 -0.129453 Vib (Bot) 14 0.875029D+00 -0.057978 -0.133498 Vib (Bot) 15 0.735644D+00 -0.133332 -0.307009 Vib (Bot) 16 0.665345D+00 -0.176953 -0.407450 Vib (Bot) 17 0.647195D+00 -0.188965 -0.435108 Vib (Bot) 18 0.583971D+00 -0.233609 -0.537904 Vib (Bot) 19 0.538536D+00 -0.268785 -0.618901 Vib (Bot) 20 0.512243D+00 -0.290524 -0.668957 Vib (Bot) 21 0.449415D+00 -0.347352 -0.799808 Vib (Bot) 22 0.438760D+00 -0.357773 -0.823803 Vib (Bot) 23 0.426362D+00 -0.370222 -0.852467 Vib (Bot) 24 0.423189D+00 -0.373466 -0.859937 Vib (Bot) 25 0.375364D+00 -0.425547 -0.979859 Vib (Bot) 26 0.328900D+00 -0.482937 -1.112003 Vib (Bot) 27 0.297138D+00 -0.527042 -1.213560 Vib (Bot) 28 0.269152D+00 -0.570002 -1.312478 Vib (Bot) 29 0.236396D+00 -0.626359 -1.442245 Vib (V=0) 0.135330D+09 8.131394 18.723225 Vib (V=0) 1 0.106299D+02 1.026528 2.363668 Vib (V=0) 2 0.695205D+01 0.842113 1.939037 Vib (V=0) 3 0.585748D+01 0.767711 1.767719 Vib (V=0) 4 0.550925D+01 0.741093 1.706429 Vib (V=0) 5 0.459124D+01 0.661930 1.524151 Vib (V=0) 6 0.388663D+01 0.589574 1.357544 Vib (V=0) 7 0.319692D+01 0.504732 1.162188 Vib (V=0) 8 0.227815D+01 0.357583 0.823365 Vib (V=0) 9 0.182293D+01 0.260769 0.600443 Vib (V=0) 10 0.167007D+01 0.222736 0.512868 Vib (V=0) 11 0.158198D+01 0.199200 0.458674 Vib (V=0) 12 0.154451D+01 0.188790 0.434704 Vib (V=0) 13 0.151089D+01 0.179232 0.412698 Vib (V=0) 14 0.150781D+01 0.178346 0.410656 Vib (V=0) 15 0.138948D+01 0.142852 0.328928 Vib (V=0) 16 0.133228D+01 0.124594 0.286889 Vib (V=0) 17 0.131784D+01 0.119863 0.275994 Vib (V=0) 18 0.126878D+01 0.103386 0.238056 Vib (V=0) 19 0.123486D+01 0.091618 0.210958 Vib (V=0) 20 0.121582D+01 0.084868 0.195415 Vib (V=0) 21 0.117229D+01 0.069035 0.158959 Vib (V=0) 22 0.116521D+01 0.066406 0.152905 Vib (V=0) 23 0.115710D+01 0.063372 0.145919 Vib (V=0) 24 0.115505D+01 0.062600 0.144143 Vib (V=0) 25 0.112522D+01 0.051237 0.117977 Vib (V=0) 26 0.109848D+01 0.040791 0.093925 Vib (V=0) 27 0.108163D+01 0.034078 0.078467 Vib (V=0) 28 0.106784D+01 0.028506 0.065639 Vib (V=0) 29 0.105307D+01 0.022456 0.051707 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.202358D+09 8.306121 19.125551 Rotational 0.821659D+07 6.914691 15.921665 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004935 -0.000004441 0.000002305 2 8 0.000002343 0.000000015 -0.000000129 3 1 -0.000000823 0.000000169 0.000000628 4 6 0.000001950 -0.000000188 0.000001202 5 6 0.000002150 -0.000001076 -0.000001247 6 6 -0.000004325 0.000001222 -0.000000627 7 6 0.000000468 -0.000005056 0.000002552 8 6 0.000004289 0.000001156 -0.000001486 9 6 -0.000004155 0.000002071 0.000000361 10 1 0.000000378 -0.000000023 0.000000347 11 1 -0.000000921 -0.000000638 0.000000069 12 1 -0.000000291 0.000000061 0.000000591 13 1 0.000000096 -0.000000193 0.000000875 14 1 0.000000117 0.000000873 0.000000597 15 6 0.000002458 0.000001079 -0.000000440 16 6 -0.000000437 0.000001422 0.000000429 17 6 -0.000000484 -0.000001686 -0.000001424 18 6 -0.000000967 0.000000281 0.000001181 19 6 0.000000985 0.000001132 -0.000000247 20 6 -0.000001368 -0.000001165 -0.000001657 21 1 0.000000323 -0.000000499 0.000000287 22 1 -0.000000505 0.000000071 0.000000002 23 1 0.000000214 0.000000217 -0.000000544 24 1 -0.000000740 0.000000633 -0.000000707 25 1 0.000000001 -0.000000797 -0.000000810 26 6 -0.000001194 0.000001831 0.000001398 27 6 0.000001513 0.000005780 -0.000003034 28 6 0.000018203 0.000015207 0.000044795 29 6 -0.000004680 -0.000003452 -0.000004211 30 1 0.000001911 0.000000996 -0.000000736 31 1 -0.000000207 0.000001377 0.000000859 32 1 0.000000360 0.000000662 0.000000016 33 8 -0.000017814 -0.000027013 -0.000004991 34 6 0.000003863 0.000016891 -0.000013521 35 6 0.000002026 -0.000006694 0.000002994 36 8 -0.000000908 0.000003296 -0.000024522 37 1 0.000000899 0.000001578 0.000001151 38 1 -0.000000022 0.000000983 0.000000178 39 1 -0.000000640 -0.000001693 0.000000404 40 1 0.000001240 -0.000002730 0.000001618 41 1 -0.000000005 0.000000353 -0.000001938 42 1 -0.000002462 -0.000001812 -0.000001515 43 1 0.000002303 -0.000001302 -0.000001429 44 1 -0.000000206 0.000001102 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044795 RMS 0.000006247 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025171 RMS 0.000002578 Search for a 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. ITU= 0 Eigenvalues --- 0.00146 0.00182 0.00189 0.00234 0.00279 Eigenvalues --- 0.00343 0.00366 0.00635 0.00687 0.01585 Eigenvalues --- 0.01632 0.01695 0.01711 0.01746 0.01793 Eigenvalues --- 0.02107 0.02148 0.02335 0.02340 0.02436 Eigenvalues --- 0.02439 0.02636 0.02647 0.02819 0.02838 Eigenvalues --- 0.02895 0.02918 0.03443 0.03798 0.03872 Eigenvalues --- 0.03987 0.04105 0.04315 0.04419 0.04501 Eigenvalues --- 0.04519 0.04968 0.05607 0.05646 0.06910 Eigenvalues --- 0.07407 0.07794 0.08861 0.08900 0.09068 Eigenvalues --- 0.09193 0.09445 0.09804 0.10384 0.10896 Eigenvalues --- 0.10921 0.11104 0.11503 0.11524 0.11575 Eigenvalues --- 0.11900 0.12013 0.12350 0.12361 0.12367 Eigenvalues --- 0.12817 0.12827 0.13297 0.14627 0.15491 Eigenvalues --- 0.15579 0.17993 0.18472 0.18798 0.19268 Eigenvalues --- 0.19287 0.19475 0.19603 0.19607 0.19969 Eigenvalues --- 0.20495 0.21366 0.21724 0.23219 0.24312 Eigenvalues --- 0.24383 0.25989 0.26354 0.26488 0.27645 Eigenvalues --- 0.27826 0.28112 0.29674 0.30234 0.30621 Eigenvalues --- 0.31262 0.31554 0.32661 0.32845 0.33209 Eigenvalues --- 0.33523 0.33648 0.33688 0.33762 0.34015 Eigenvalues --- 0.34137 0.34339 0.34491 0.34581 0.35281 Eigenvalues --- 0.35325 0.35423 0.35475 0.35641 0.35683 Eigenvalues --- 0.35751 0.36000 0.36746 0.36872 0.36979 Eigenvalues --- 0.40716 0.40772 0.41460 0.41993 0.45781 Eigenvalues --- 0.45955 0.46124 0.46140 0.50296 0.50426 Eigenvalues --- 0.52422 Angle between quadratic step and forces= 74.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020475 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72194 0.00000 0.00000 -0.00001 -0.00001 2.72193 R2 2.90956 0.00000 0.00000 0.00001 0.00001 2.90958 R3 2.89736 0.00000 0.00000 -0.00000 -0.00000 2.89735 R4 2.92251 0.00000 0.00000 0.00001 0.00001 2.92253 R5 1.82243 0.00000 0.00000 0.00000 0.00000 1.82243 R6 2.63555 -0.00000 0.00000 0.00001 0.00001 2.63556 R7 2.64532 -0.00000 0.00000 -0.00001 -0.00001 2.64531 R8 2.63493 -0.00000 0.00000 -0.00001 -0.00001 2.63492 R9 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R10 2.62267 0.00000 0.00000 0.00001 0.00001 2.62268 R11 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R12 2.63252 -0.00000 0.00000 -0.00001 -0.00001 2.63251 R13 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R14 2.62219 0.00000 0.00000 0.00001 0.00001 2.62220 R15 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R16 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R17 2.63412 0.00000 0.00000 0.00000 0.00000 2.63412 R18 2.64034 0.00000 0.00000 0.00000 0.00000 2.64035 R19 2.63301 0.00000 0.00000 0.00000 0.00000 2.63301 R20 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R21 2.62484 -0.00000 0.00000 -0.00000 -0.00000 2.62484 R22 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R23 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R24 2.04767 -0.00000 0.00000 -0.00000 -0.00000 2.04767 R25 2.62453 -0.00000 0.00000 -0.00000 -0.00000 2.62453 R26 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R27 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R28 2.88548 -0.00000 0.00000 -0.00000 -0.00000 2.88547 R29 2.06810 -0.00000 0.00000 0.00000 0.00000 2.06810 R30 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R31 2.88569 -0.00000 0.00000 -0.00001 -0.00001 2.88568 R32 2.06455 0.00000 0.00000 0.00000 0.00000 2.06456 R33 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R34 2.88307 0.00000 0.00000 0.00001 0.00001 2.88308 R35 2.72575 -0.00003 0.00000 -0.00016 -0.00016 2.72559 R36 2.70016 0.00002 0.00000 0.00015 0.00015 2.70031 R37 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 R38 2.06208 -0.00000 0.00000 -0.00001 -0.00001 2.06207 R39 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R40 2.69526 0.00001 0.00000 0.00007 0.00007 2.69533 R41 2.88020 -0.00000 0.00000 -0.00003 -0.00003 2.88017 R42 2.07075 -0.00000 0.00000 -0.00001 -0.00001 2.07074 R43 2.06248 -0.00000 0.00000 -0.00001 -0.00001 2.06247 R44 2.68886 -0.00000 0.00000 -0.00002 -0.00002 2.68884 R45 2.05920 -0.00000 0.00000 0.00000 0.00000 2.05920 R46 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 A1 1.88979 0.00000 0.00000 0.00001 0.00001 1.88979 A2 1.86032 0.00000 0.00000 0.00001 0.00001 1.86033 A3 1.90081 0.00000 0.00000 0.00000 0.00000 1.90081 A4 1.91310 -0.00000 0.00000 -0.00001 -0.00001 1.91309 A5 1.96518 -0.00000 0.00000 -0.00003 -0.00003 1.96516 A6 1.93115 0.00000 0.00000 0.00002 0.00002 1.93117 A7 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A8 2.15628 -0.00000 0.00000 -0.00000 -0.00000 2.15628 A9 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A10 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 A11 2.10938 -0.00000 0.00000 0.00000 0.00000 2.10938 A12 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A13 2.07070 -0.00000 0.00000 -0.00000 -0.00000 2.07070 A14 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A15 2.08628 -0.00000 0.00000 -0.00000 -0.00000 2.08627 A16 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A17 2.08278 -0.00000 0.00000 -0.00000 -0.00000 2.08278 A18 2.10032 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A19 2.10009 0.00000 0.00000 0.00001 0.00001 2.10010 A20 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A21 2.09550 0.00000 0.00000 0.00001 0.00001 2.09551 A22 2.08928 -0.00000 0.00000 -0.00001 -0.00001 2.08927 A23 2.11251 0.00000 0.00000 0.00000 0.00000 2.11252 A24 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 A25 2.09264 -0.00000 0.00000 -0.00001 -0.00001 2.09264 A26 2.12269 -0.00000 0.00000 -0.00001 -0.00001 2.12268 A27 2.09057 0.00000 0.00000 0.00001 0.00001 2.09058 A28 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06986 A29 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A30 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A31 2.09604 -0.00000 0.00000 -0.00001 -0.00001 2.09604 A32 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A33 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A34 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A35 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A36 2.10115 0.00000 0.00000 0.00000 0.00000 2.10115 A37 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A38 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A39 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 A40 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A41 2.10981 0.00000 0.00000 0.00000 0.00000 2.10981 A42 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A43 2.08031 -0.00000 0.00000 -0.00000 -0.00000 2.08031 A44 1.98475 0.00000 0.00000 0.00001 0.00001 1.98476 A45 1.88409 -0.00000 0.00000 -0.00003 -0.00003 1.88406 A46 1.91449 0.00000 0.00000 0.00001 0.00001 1.91450 A47 1.90423 0.00000 0.00000 0.00005 0.00005 1.90427 A48 1.90274 -0.00000 0.00000 -0.00002 -0.00002 1.90272 A49 1.87008 -0.00000 0.00000 -0.00001 -0.00001 1.87006 A50 1.98903 0.00000 0.00000 0.00002 0.00002 1.98905 A51 1.92506 -0.00000 0.00000 -0.00003 -0.00003 1.92504 A52 1.91854 0.00000 0.00000 0.00003 0.00003 1.91857 A53 1.88076 -0.00000 0.00000 -0.00004 -0.00004 1.88072 A54 1.87975 -0.00000 0.00000 0.00003 0.00003 1.87978 A55 1.86604 -0.00000 0.00000 -0.00001 -0.00001 1.86603 A56 1.95108 0.00000 0.00000 0.00001 0.00001 1.95109 A57 1.93178 0.00000 0.00000 0.00009 0.00009 1.93187 A58 1.90487 -0.00000 0.00000 -0.00008 -0.00008 1.90479 A59 1.89350 0.00000 0.00000 0.00003 0.00003 1.89353 A60 1.93523 -0.00000 0.00000 -0.00007 -0.00007 1.93516 A61 1.84459 0.00000 0.00000 0.00002 0.00002 1.84461 A62 1.92747 -0.00000 0.00000 -0.00004 -0.00004 1.92743 A63 1.92504 0.00000 0.00000 0.00003 0.00003 1.92507 A64 1.92074 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A65 1.89935 0.00000 0.00000 0.00001 0.00001 1.89936 A66 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A67 1.90142 -0.00000 0.00000 0.00001 0.00001 1.90142 A68 1.90550 0.00000 0.00000 0.00002 0.00002 1.90552 A69 1.80589 -0.00000 0.00000 -0.00004 -0.00004 1.80586 A70 1.92167 0.00000 0.00000 -0.00002 -0.00002 1.92164 A71 1.90269 -0.00000 0.00000 -0.00004 -0.00004 1.90265 A72 1.94585 -0.00000 0.00000 0.00000 0.00000 1.94586 A73 1.98008 0.00000 0.00000 0.00006 0.00006 1.98014 A74 1.90508 -0.00000 0.00000 0.00003 0.00003 1.90511 A75 1.78929 0.00000 0.00000 0.00001 0.00001 1.78931 A76 1.98850 -0.00000 0.00000 -0.00002 -0.00002 1.98848 A77 1.94953 -0.00000 0.00000 -0.00001 -0.00001 1.94952 A78 1.89004 0.00000 0.00000 0.00002 0.00002 1.89006 A79 1.93852 0.00000 0.00000 0.00001 0.00001 1.93853 A80 1.90489 0.00000 0.00000 -0.00001 -0.00001 1.90489 A81 1.87067 -0.00000 0.00000 -0.00003 -0.00003 1.87064 D1 0.96169 -0.00000 0.00000 0.00022 0.00022 0.96190 D2 3.01864 -0.00000 0.00000 0.00022 0.00022 3.01885 D3 -1.18058 0.00000 0.00000 0.00025 0.00025 -1.18033 D4 -2.32231 -0.00000 0.00000 -0.00029 -0.00029 -2.32260 D5 0.82052 0.00000 0.00000 -0.00024 -0.00024 0.82028 D6 1.93797 -0.00000 0.00000 -0.00030 -0.00030 1.93766 D7 -1.20239 -0.00000 0.00000 -0.00025 -0.00025 -1.20263 D8 -0.21969 -0.00000 0.00000 -0.00031 -0.00031 -0.22000 D9 2.92314 -0.00000 0.00000 -0.00025 -0.00025 2.92289 D10 0.08378 0.00000 0.00000 0.00000 0.00000 0.08378 D11 -3.06993 0.00000 0.00000 -0.00000 -0.00000 -3.06993 D12 2.12530 0.00000 0.00000 0.00001 0.00001 2.12531 D13 -1.02841 0.00000 0.00000 0.00000 0.00000 -1.02840 D14 -1.98037 -0.00000 0.00000 -0.00002 -0.00002 -1.98039 D15 1.14911 -0.00000 0.00000 -0.00002 -0.00002 1.14908 D16 -0.98770 -0.00000 0.00000 -0.00006 -0.00006 -0.98776 D17 1.12772 0.00000 0.00000 -0.00002 -0.00002 1.12771 D18 -3.12336 -0.00000 0.00000 -0.00005 -0.00005 -3.12341 D19 -3.08397 -0.00000 0.00000 -0.00005 -0.00005 -3.08402 D20 -0.96855 0.00000 0.00000 -0.00001 -0.00001 -0.96856 D21 1.06355 -0.00000 0.00000 -0.00004 -0.00004 1.06351 D22 1.05161 -0.00000 0.00000 -0.00004 -0.00004 1.05157 D23 -3.11615 0.00000 0.00000 0.00000 0.00000 -3.11614 D24 -1.08405 0.00000 0.00000 -0.00002 -0.00002 -1.08407 D25 3.14087 0.00000 0.00000 0.00007 0.00007 3.14093 D26 0.00120 0.00000 0.00000 0.00009 0.00009 0.00128 D27 -0.00197 0.00000 0.00000 0.00001 0.00001 -0.00195 D28 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D29 -3.13860 -0.00000 0.00000 -0.00007 -0.00007 -3.13867 D30 0.00127 -0.00000 0.00000 -0.00007 -0.00007 0.00120 D31 0.00416 -0.00000 0.00000 -0.00002 -0.00002 0.00415 D32 -3.13915 -0.00000 0.00000 -0.00001 -0.00001 -3.13916 D33 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D34 -3.14017 0.00000 0.00000 0.00001 0.00001 -3.14016 D35 3.13905 -0.00000 0.00000 -0.00002 -0.00002 3.13904 D36 -0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D37 0.00114 -0.00000 0.00000 -0.00001 -0.00001 0.00113 D38 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D39 3.14065 -0.00000 0.00000 -0.00002 -0.00002 3.14063 D40 -0.00136 -0.00000 0.00000 -0.00001 -0.00001 -0.00137 D41 0.00103 0.00000 0.00000 0.00001 0.00001 0.00104 D42 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D43 -3.14014 -0.00000 0.00000 -0.00001 -0.00001 -3.14015 D44 -0.00259 -0.00000 0.00000 -0.00001 -0.00001 -0.00261 D45 -0.00375 0.00000 0.00000 0.00001 0.00001 -0.00374 D46 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D47 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14129 D48 0.00202 0.00000 0.00000 0.00001 0.00001 0.00203 D49 3.12681 -0.00000 0.00000 -0.00000 -0.00000 3.12681 D50 -0.01461 -0.00000 0.00000 -0.00002 -0.00002 -0.01462 D51 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D52 3.13896 -0.00000 0.00000 -0.00001 -0.00001 3.13895 D53 -3.12399 0.00000 0.00000 0.00001 0.00001 -3.12399 D54 0.03082 0.00000 0.00000 0.00002 0.00002 0.03083 D55 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D56 -3.12252 0.00000 0.00000 0.00001 0.00001 -3.12251 D57 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D58 3.14056 0.00000 0.00000 0.00001 0.00001 3.14057 D59 3.13975 0.00000 0.00000 0.00001 0.00001 3.13976 D60 -0.00120 0.00000 0.00000 0.00002 0.00002 -0.00119 D61 0.00316 0.00000 0.00000 0.00000 0.00000 0.00317 D62 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D63 -3.13907 -0.00000 0.00000 -0.00001 -0.00001 -3.13908 D64 -0.00077 -0.00000 0.00000 -0.00002 -0.00002 -0.00078 D65 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D66 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D67 -3.13845 0.00000 0.00000 0.00001 0.00001 -3.13844 D68 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D69 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D70 3.12405 -0.00000 0.00000 -0.00001 -0.00001 3.12404 D71 -3.14028 -0.00000 0.00000 -0.00001 -0.00001 -3.14028 D72 -0.01181 -0.00000 0.00000 -0.00002 -0.00002 -0.01182 D73 3.02325 0.00000 0.00000 -0.00009 -0.00009 3.02316 D74 -1.14195 -0.00000 0.00000 -0.00015 -0.00015 -1.14210 D75 0.91142 -0.00000 0.00000 -0.00017 -0.00017 0.91125 D76 0.91911 0.00000 0.00000 -0.00009 -0.00009 0.91902 D77 3.03709 -0.00000 0.00000 -0.00015 -0.00015 3.03694 D78 -1.19272 -0.00000 0.00000 -0.00017 -0.00017 -1.19289 D79 -1.11781 0.00000 0.00000 -0.00009 -0.00009 -1.11790 D80 1.00017 -0.00000 0.00000 -0.00015 -0.00015 1.00003 D81 3.05354 -0.00000 0.00000 -0.00016 -0.00016 3.05338 D82 -3.12237 -0.00000 0.00000 0.00017 0.00017 -3.12220 D83 -1.00944 0.00000 0.00000 0.00029 0.00029 -1.00915 D84 1.01357 0.00000 0.00000 0.00031 0.00031 1.01388 D85 1.01842 -0.00000 0.00000 0.00022 0.00022 1.01865 D86 3.13135 0.00000 0.00000 0.00034 0.00034 3.13169 D87 -1.12882 0.00000 0.00000 0.00036 0.00036 -1.12846 D88 -0.98907 -0.00000 0.00000 0.00024 0.00024 -0.98882 D89 1.12387 0.00000 0.00000 0.00036 0.00036 1.12422 D90 -3.13631 0.00000 0.00000 0.00038 0.00038 -3.13593 D91 -3.09252 0.00000 0.00000 0.00019 0.00019 -3.09233 D92 -0.99240 0.00000 0.00000 0.00019 0.00019 -0.99220 D93 1.10596 0.00000 0.00000 0.00022 0.00022 1.10618 D94 1.05568 -0.00000 0.00000 0.00005 0.00005 1.05572 D95 -3.12739 -0.00000 0.00000 0.00005 0.00005 -3.12734 D96 -1.02903 0.00000 0.00000 0.00007 0.00007 -1.02896 D97 -0.96261 -0.00000 0.00000 0.00004 0.00004 -0.96257 D98 1.13751 -0.00000 0.00000 0.00005 0.00005 1.13756 D99 -3.04731 -0.00000 0.00000 0.00007 0.00007 -3.04724 D100 2.13198 -0.00000 0.00000 -0.00024 -0.00024 2.13174 D101 -2.00451 0.00000 0.00000 -0.00014 -0.00014 -2.00466 D102 0.07181 0.00000 0.00000 -0.00020 -0.00020 0.07161 D103 -2.51529 -0.00000 0.00000 0.00006 0.00006 -2.51523 D104 1.61122 -0.00000 0.00000 0.00016 0.00016 1.61138 D105 -0.43721 -0.00000 0.00000 0.00014 0.00014 -0.43707 D106 0.28904 -0.00000 0.00000 0.00018 0.00018 0.28922 D107 -1.79247 0.00000 0.00000 0.00020 0.00020 -1.79226 D108 2.40129 0.00000 0.00000 0.00021 0.00021 2.40149 D109 -0.54104 -0.00000 0.00000 -0.00010 -0.00010 -0.54114 D110 -2.57891 -0.00000 0.00000 -0.00012 -0.00012 -2.57903 D111 1.53578 0.00000 0.00000 -0.00008 -0.00008 1.53569 D112 1.52374 -0.00000 0.00000 -0.00014 -0.00014 1.52360 D113 -0.51413 -0.00000 0.00000 -0.00017 -0.00017 -0.51429 D114 -2.68263 -0.00000 0.00000 -0.00013 -0.00013 -2.68275 D115 -2.60013 0.00000 0.00000 -0.00006 -0.00006 -2.60019 D116 1.64518 0.00000 0.00000 -0.00008 -0.00008 1.64510 D117 -0.52332 0.00000 0.00000 -0.00004 -0.00004 -0.52336 D118 0.60417 -0.00000 0.00000 -0.00003 -0.00003 0.60414 D119 2.71137 -0.00000 0.00000 -0.00004 -0.00004 2.71133 D120 -1.48035 -0.00000 0.00000 -0.00003 -0.00003 -1.48039 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-8.420262D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4404 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5397 -DE/DX = 0.0 ! ! R3 R(1,15) 1.5332 -DE/DX = 0.0 ! ! R4 R(1,26) 1.5465 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9644 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3947 -DE/DX = 0.0 ! ! R7 R(4,9) 1.3998 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R9 R(5,14) 1.0816 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3879 -DE/DX = 0.0 ! ! R11 R(6,13) 1.0839 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3931 -DE/DX = 0.0 ! ! R13 R(7,12) 1.0835 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3876 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0838 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0828 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3939 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3972 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3933 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0807 -DE/DX = 0.0 ! ! R21 R(17,18) 1.389 -DE/DX = 0.0 ! ! R22 R(17,24) 1.084 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3922 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0836 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3888 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0838 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0838 -DE/DX = 0.0 ! ! R28 R(26,27) 1.5269 -DE/DX = 0.0 ! ! R29 R(26,43) 1.0944 -DE/DX = 0.0 ! ! R30 R(26,44) 1.0907 -DE/DX = 0.0 ! ! R31 R(27,28) 1.527 -DE/DX = 0.0 ! ! R32 R(27,41) 1.0925 -DE/DX = 0.0 ! ! R33 R(27,42) 1.0915 -DE/DX = 0.0 ! ! R34 R(28,29) 1.5257 -DE/DX = 0.0 ! ! R35 R(28,33) 1.4424 -DE/DX = 0.0 ! ! R36 R(28,36) 1.4289 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0909 -DE/DX = 0.0 ! ! R38 R(29,31) 1.0912 -DE/DX = 0.0 ! ! R39 R(29,32) 1.091 -DE/DX = 0.0 ! ! R40 R(33,34) 1.4263 -DE/DX = 0.0 ! ! R41 R(34,35) 1.5241 -DE/DX = 0.0 ! ! R42 R(34,39) 1.0958 -DE/DX = 0.0 ! ! R43 R(34,40) 1.0914 -DE/DX = 0.0 ! ! R44 R(35,36) 1.4229 -DE/DX = 0.0 ! ! R45 R(35,37) 1.0897 -DE/DX = 0.0 ! ! R46 R(35,38) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.2768 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.5885 -DE/DX = 0.0 ! ! A3 A(2,1,26) 108.9084 -DE/DX = 0.0 ! ! A4 A(4,1,15) 109.6127 -DE/DX = 0.0 ! ! A5 A(4,1,26) 112.5967 -DE/DX = 0.0 ! ! A6 A(15,1,26) 110.6466 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6134 -DE/DX = 0.0 ! ! A8 A(1,4,5) 123.5458 -DE/DX = 0.0 ! ! A9 A(1,4,9) 118.2539 -DE/DX = 0.0 ! ! A10 A(5,4,9) 118.2003 -DE/DX = 0.0 ! ! A11 A(4,5,6) 120.8587 -DE/DX = 0.0 ! ! A12 A(4,5,14) 120.4986 -DE/DX = 0.0 ! ! A13 A(6,5,14) 118.6426 -DE/DX = 0.0 ! ! A14 A(5,6,7) 120.339 -DE/DX = 0.0 ! ! A15 A(5,6,13) 119.5348 -DE/DX = 0.0 ! ! A16 A(7,6,13) 120.1262 -DE/DX = 0.0 ! ! A17 A(6,7,8) 119.3344 -DE/DX = 0.0 ! ! A18 A(6,7,12) 120.3393 -DE/DX = 0.0 ! ! A19 A(8,7,12) 120.3263 -DE/DX = 0.0 ! ! A20 A(7,8,9) 120.2292 -DE/DX = 0.0 ! ! A21 A(7,8,11) 120.0634 -DE/DX = 0.0 ! ! A22 A(9,8,11) 119.707 -DE/DX = 0.0 ! ! A23 A(4,9,8) 121.0381 -DE/DX = 0.0 ! ! A24 A(4,9,10) 119.0622 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.8996 -DE/DX = 0.0 ! ! A26 A(1,15,16) 121.6213 -DE/DX = 0.0 ! ! A27 A(1,15,20) 119.7807 -DE/DX = 0.0 ! ! A28 A(16,15,20) 118.5944 -DE/DX = 0.0 ! ! A29 A(15,16,17) 120.5433 -DE/DX = 0.0 ! ! A30 A(15,16,25) 119.3624 -DE/DX = 0.0 ! ! A31 A(17,16,25) 120.0943 -DE/DX = 0.0 ! ! A32 A(16,17,18) 120.4647 -DE/DX = 0.0 ! ! A33 A(16,17,24) 119.4834 -DE/DX = 0.0 ! ! A34 A(18,17,24) 120.0519 -DE/DX = 0.0 ! ! A35 A(17,18,19) 119.3309 -DE/DX = 0.0 ! ! A36 A(17,18,23) 120.387 -DE/DX = 0.0 ! ! A37 A(19,18,23) 120.2818 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.1826 -DE/DX = 0.0 ! ! A39 A(18,19,22) 120.1368 -DE/DX = 0.0 ! ! A40 A(20,19,22) 119.6798 -DE/DX = 0.0 ! ! A41 A(15,20,19) 120.8831 -DE/DX = 0.0 ! ! A42 A(15,20,21) 119.9196 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.193 -DE/DX = 0.0 ! ! A44 A(1,26,27) 113.7178 -DE/DX = 0.0 ! ! A45 A(1,26,43) 107.9502 -DE/DX = 0.0 ! ! A46 A(1,26,44) 109.6924 -DE/DX = 0.0 ! ! A47 A(27,26,43) 109.1042 -DE/DX = 0.0 ! ! A48 A(27,26,44) 109.0193 -DE/DX = 0.0 ! ! A49 A(43,26,44) 107.1475 -DE/DX = 0.0 ! ! A50 A(26,27,28) 113.9629 -DE/DX = 0.0 ! ! A51 A(26,27,41) 110.298 -DE/DX = 0.0 ! ! A52 A(26,27,42) 109.9243 -DE/DX = 0.0 ! ! A53 A(28,27,41) 107.7596 -DE/DX = 0.0 ! ! A54 A(28,27,42) 107.7015 -DE/DX = 0.0 ! ! A55 A(41,27,42) 106.9162 -DE/DX = 0.0 ! ! A56 A(27,28,29) 111.7887 -DE/DX = 0.0 ! ! A57 A(27,28,33) 110.6826 -DE/DX = 0.0 ! ! A58 A(27,28,36) 109.1411 -DE/DX = 0.0 ! ! A59 A(29,28,33) 108.4893 -DE/DX = 0.0 ! ! A60 A(29,28,36) 110.8805 -DE/DX = 0.0 ! ! A61 A(33,28,36) 105.6872 -DE/DX = 0.0 ! ! A62 A(28,29,30) 110.4359 -DE/DX = 0.0 ! ! A63 A(28,29,31) 110.2969 -DE/DX = 0.0 ! ! A64 A(28,29,32) 110.0501 -DE/DX = 0.0 ! ! A65 A(30,29,31) 108.8247 -DE/DX = 0.0 ! ! A66 A(30,29,32) 108.2413 -DE/DX = 0.0 ! ! A67 A(31,29,32) 108.9431 -DE/DX = 0.0 ! ! A68 A(28,33,34) 109.1768 -DE/DX = 0.0 ! ! A69 A(33,34,35) 103.4701 -DE/DX = 0.0 ! ! A70 A(33,34,39) 110.1034 -DE/DX = 0.0 ! ! A71 A(33,34,40) 109.0163 -DE/DX = 0.0 ! ! A72 A(35,34,39) 111.4891 -DE/DX = 0.0 ! ! A73 A(35,34,40) 113.45 -DE/DX = 0.0 ! ! A74 A(39,34,40) 109.1533 -DE/DX = 0.0 ! ! A75 A(34,35,36) 102.519 -DE/DX = 0.0 ! ! A76 A(34,35,37) 113.9328 -DE/DX = 0.0 ! ! A77 A(34,35,38) 111.6999 -DE/DX = 0.0 ! ! A78 A(36,35,37) 108.2911 -DE/DX = 0.0 ! ! A79 A(36,35,38) 111.0693 -DE/DX = 0.0 ! ! A80 A(37,35,38) 109.1424 -DE/DX = 0.0 ! ! A81 A(28,36,35) 107.1816 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 55.1005 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 172.9552 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -67.6422 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -133.0586 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 47.0126 -DE/DX = 0.0 ! ! D6 D(15,1,4,5) 111.0373 -DE/DX = 0.0 ! ! D7 D(15,1,4,9) -68.8916 -DE/DX = 0.0 ! ! D8 D(26,1,4,5) -12.5873 -DE/DX = 0.0 ! ! D9 D(26,1,4,9) 167.4838 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 4.8002 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) -175.8939 -DE/DX = 0.0 ! ! D12 D(4,1,15,16) 121.7707 -DE/DX = 0.0 ! ! D13 D(4,1,15,20) -58.9234 -DE/DX = 0.0 ! ! D14 D(26,1,15,16) -113.467 -DE/DX = 0.0 ! ! D15 D(26,1,15,20) 65.8389 -DE/DX = 0.0 ! ! D16 D(2,1,26,27) -56.591 -DE/DX = 0.0 ! ! D17 D(2,1,26,43) 64.6139 -DE/DX = 0.0 ! ! D18 D(2,1,26,44) -178.9554 -DE/DX = 0.0 ! ! D19 D(4,1,26,27) -176.6985 -DE/DX = 0.0 ! ! D20 D(4,1,26,43) -55.4936 -DE/DX = 0.0 ! ! D21 D(4,1,26,44) 60.9371 -DE/DX = 0.0 ! ! D22 D(15,1,26,27) 60.2531 -DE/DX = 0.0 ! ! D23 D(15,1,26,43) -178.5421 -DE/DX = 0.0 ! ! D24 D(15,1,26,44) -62.1114 -DE/DX = 0.0 ! ! D25 D(1,4,5,6) 179.9584 -DE/DX = 0.0 ! ! D26 D(1,4,5,14) 0.0685 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) -0.1126 -DE/DX = 0.0 ! ! D28 D(9,4,5,14) 179.9975 -DE/DX = 0.0 ! ! D29 D(1,4,9,8) -179.8287 -DE/DX = 0.0 ! ! D30 D(1,4,9,10) 0.0727 -DE/DX = 0.0 ! ! D31 D(5,4,9,8) 0.2386 -DE/DX = 0.0 ! ! D32 D(5,4,9,10) -179.86 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.0375 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9187 -DE/DX = 0.0 ! ! D35 D(14,5,6,7) 179.8545 -DE/DX = 0.0 ! ! D36 D(14,5,6,13) -0.0268 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.0655 -DE/DX = 0.0 ! ! D38 D(5,6,7,12) -179.9587 -DE/DX = 0.0 ! ! D39 D(13,6,7,8) 179.946 -DE/DX = 0.0 ! ! D40 D(13,6,7,12) -0.0782 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 0.0592 -DE/DX = 0.0 ! ! D42 D(6,7,8,11) 179.8273 -DE/DX = 0.0 ! ! D43 D(12,7,8,9) -179.9166 -DE/DX = 0.0 ! ! D44 D(12,7,8,11) -0.1486 -DE/DX = 0.0 ! ! D45 D(7,8,9,4) -0.2147 -DE/DX = 0.0 ! ! D46 D(7,8,9,10) 179.8847 -DE/DX = 0.0 ! ! D47 D(11,8,9,4) -179.9836 -DE/DX = 0.0 ! ! D48 D(11,8,9,10) 0.1158 -DE/DX = 0.0 ! ! D49 D(1,15,16,17) 179.1532 -DE/DX = 0.0 ! ! D50 D(1,15,16,25) -0.8371 -DE/DX = 0.0 ! ! D51 D(20,15,16,17) -0.1607 -DE/DX = 0.0 ! ! D52 D(20,15,16,25) 179.849 -DE/DX = 0.0 ! ! D53 D(1,15,20,19) -178.9916 -DE/DX = 0.0 ! ! D54 D(1,15,20,21) 1.7657 -DE/DX = 0.0 ! ! D55 D(16,15,20,19) 0.3352 -DE/DX = 0.0 ! ! D56 D(16,15,20,21) -178.9075 -DE/DX = 0.0 ! ! D57 D(15,16,17,18) -0.0958 -DE/DX = 0.0 ! ! D58 D(15,16,17,24) 179.9408 -DE/DX = 0.0 ! ! D59 D(25,16,17,18) 179.8943 -DE/DX = 0.0 ! ! D60 D(25,16,17,24) -0.069 -DE/DX = 0.0 ! ! D61 D(16,17,18,19) 0.1813 -DE/DX = 0.0 ! ! D62 D(16,17,18,23) 179.9928 -DE/DX = 0.0 ! ! D63 D(24,17,18,19) -179.8556 -DE/DX = 0.0 ! ! D64 D(24,17,18,23) -0.044 -DE/DX = 0.0 ! ! D65 D(17,18,19,20) -0.0081 -DE/DX = 0.0 ! ! D66 D(17,18,19,22) 179.6615 -DE/DX = 0.0 ! ! D67 D(23,18,19,20) -179.8199 -DE/DX = 0.0 ! ! D68 D(23,18,19,22) -0.1503 -DE/DX = 0.0 ! ! D69 D(18,19,20,15) -0.2535 -DE/DX = 0.0 ! ! D70 D(18,19,20,21) 178.9946 -DE/DX = 0.0 ! ! D71 D(22,19,20,15) -179.9246 -DE/DX = 0.0 ! ! D72 D(22,19,20,21) -0.6765 -DE/DX = 0.0 ! ! D73 D(1,26,27,28) 173.2194 -DE/DX = 0.0 ! ! D74 D(1,26,27,41) -65.4292 -DE/DX = 0.0 ! ! D75 D(1,26,27,42) 52.2202 -DE/DX = 0.0 ! ! D76 D(43,26,27,28) 52.6612 -DE/DX = 0.0 ! ! D77 D(43,26,27,41) 174.0127 -DE/DX = 0.0 ! ! D78 D(43,26,27,42) -68.3379 -DE/DX = 0.0 ! ! D79 D(44,26,27,28) -64.0457 -DE/DX = 0.0 ! ! D80 D(44,26,27,41) 57.3058 -DE/DX = 0.0 ! ! D81 D(44,26,27,42) 174.9552 -DE/DX = 0.0 ! ! D82 D(26,27,28,29) -178.8987 -DE/DX = 0.0 ! ! D83 D(26,27,28,33) -57.8367 -DE/DX = 0.0 ! ! D84 D(26,27,28,36) 58.0732 -DE/DX = 0.0 ! ! D85 D(41,27,28,29) 58.3514 -DE/DX = 0.0 ! ! D86 D(41,27,28,33) 179.4133 -DE/DX = 0.0 ! ! D87 D(41,27,28,36) -64.6767 -DE/DX = 0.0 ! ! D88 D(42,27,28,29) -56.6693 -DE/DX = 0.0 ! ! D89 D(42,27,28,33) 64.3927 -DE/DX = 0.0 ! ! D90 D(42,27,28,36) -179.6973 -DE/DX = 0.0 ! ! D91 D(27,28,29,30) -177.1883 -DE/DX = 0.0 ! ! D92 D(27,28,29,31) -56.8602 -DE/DX = 0.0 ! ! D93 D(27,28,29,32) 63.3671 -DE/DX = 0.0 ! ! D94 D(33,28,29,30) 60.4857 -DE/DX = 0.0 ! ! D95 D(33,28,29,31) -179.1862 -DE/DX = 0.0 ! ! D96 D(33,28,29,32) -58.9589 -DE/DX = 0.0 ! ! D97 D(36,28,29,30) -55.1534 -DE/DX = 0.0 ! ! D98 D(36,28,29,31) 65.1747 -DE/DX = 0.0 ! ! D99 D(36,28,29,32) -174.598 -DE/DX = 0.0 ! ! D100 D(27,28,33,34) 122.1533 -DE/DX = 0.0 ! ! D101 D(29,28,33,34) -114.8502 -DE/DX = 0.0 ! ! D102 D(36,28,33,34) 4.1145 -DE/DX = 0.0 ! ! D103 D(27,28,36,35) -144.1156 -DE/DX = 0.0 ! ! D104 D(29,28,36,35) 92.3163 -DE/DX = 0.0 ! ! D105 D(33,28,36,35) -25.0505 -DE/DX = 0.0 ! ! D106 D(28,33,34,35) 16.5608 -DE/DX = 0.0 ! ! D107 D(28,33,34,39) -102.7007 -DE/DX = 0.0 ! ! D108 D(28,33,34,40) 137.5835 -DE/DX = 0.0 ! ! D109 D(33,34,35,36) -30.9994 -DE/DX = 0.0 ! ! D110 D(33,34,35,37) -147.7608 -DE/DX = 0.0 ! ! D111 D(33,34,35,38) 87.9934 -DE/DX = 0.0 ! ! D112 D(39,34,35,36) 87.3041 -DE/DX = 0.0 ! ! D113 D(39,34,35,37) -29.4574 -DE/DX = 0.0 ! ! D114 D(39,34,35,38) -153.7031 -DE/DX = 0.0 ! ! D115 D(40,34,35,36) -148.9765 -DE/DX = 0.0 ! ! D116 D(40,34,35,37) 94.262 -DE/DX = 0.0 ! ! D117 D(40,34,35,38) -29.9837 -DE/DX = 0.0 ! ! D118 D(34,35,36,28) 34.6163 -DE/DX = 0.0 ! ! D119 D(37,35,36,28) 155.3503 -DE/DX = 0.0 ! ! D120 D(38,35,36,28) -84.8181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.866352D+00 0.220205D+01 0.734524D+01 x 0.221418D+00 0.562789D+00 0.187726D+01 y 0.767165D+00 0.194994D+01 0.650429D+01 z -0.336153D+00 -0.854416D+00 -0.285002D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.228962D+03 0.339286D+02 0.377507D+02 aniso 0.560977D+02 0.831282D+01 0.924926D+01 xx 0.249819D+03 0.370193D+02 0.411896D+02 yx 0.120749D+02 0.178931D+01 0.199088D+01 yy 0.240223D+03 0.355974D+02 0.396074D+02 zx -0.644885D+01 -0.955621D+00 -0.106327D+01 zy -0.805427D+01 -0.119352D+01 -0.132797D+01 zz 0.196843D+03 0.291691D+02 0.324551D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08787313 -0.00247125 -0.35301464 8 0.38315461 -2.30266875 -1.73003412 1 1.32976474 -3.41429466 -0.63940840 6 2.46471485 1.05200361 0.56237690 6 2.89511167 1.89281090 3.02285286 6 5.25234168 2.82759268 3.73876185 6 7.21721622 2.93481152 2.00493279 6 6.81010021 2.10149744 -0.45880774 6 4.46134359 1.17649137 -1.16843029 1 4.15505061 0.53474079 -3.08699506 1 8.32731215 2.18008487 -1.83242783 1 9.04938595 3.66005554 2.56159192 1 5.54275290 3.46797888 5.66247677 1 1.40195970 1.82851307 4.41717118 6 -1.29049079 1.85173377 -2.22660008 6 -1.90695626 1.12776867 -4.68310833 6 -3.02910177 2.83850295 -6.34049199 6 -3.55385719 5.29144520 -5.56750532 6 -2.94061360 6.02975682 -3.11803599 6 -1.81592303 4.32582635 -1.46883491 1 -1.32298469 4.94183750 0.42120908 1 -3.32960941 7.94062978 -2.49226628 1 -4.42639259 6.61998515 -6.85848345 1 -3.49323376 2.24140964 -8.24421438 1 -1.50660594 -0.77893534 -5.29542217 6 -1.92095312 -0.57582926 1.84974853 6 -4.41146022 -1.76497931 1.00756070 6 -6.09891611 -2.61847134 3.18729416 6 -8.53479110 -3.83656804 2.24133360 1 -9.74883594 -4.34467473 3.82805998 1 -9.55622963 -2.53291236 1.01279719 1 -8.10249967 -5.55294706 1.18399657 8 -4.79318157 -4.41281110 4.77005503 6 -4.71101032 -3.47140622 7.29422649 6 -6.71630548 -1.40398295 7.30483287 8 -6.63514021 -0.50028685 4.77368418 1 -6.28977870 0.16700395 8.56593642 1 -8.59025905 -2.15681901 7.76715422 1 -2.83143872 -2.70722508 7.70802204 1 -5.11659743 -5.01494068 8.60068626 1 -5.49094220 -0.42994263 -0.13907695 1 -4.03889515 -3.41071856 -0.17870110 1 -0.96447342 -1.86211909 3.15652367 1 -2.32214780 1.15838862 2.88873499 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.866352D+00 0.220205D+01 0.734524D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.866352D+00 0.220205D+01 0.734524D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.228962D+03 0.339286D+02 0.377507D+02 aniso 0.560977D+02 0.831282D+01 0.924926D+01 xx 0.239881D+03 0.355467D+02 0.395511D+02 yx 0.108871D+02 0.161329D+01 0.179503D+01 yy 0.200406D+03 0.296971D+02 0.330425D+02 zx 0.159558D+02 0.236440D+01 0.263076D+01 zy -0.728077D+01 -0.107890D+01 -0.120044D+01 zz 0.246598D+03 0.365421D+02 0.406585D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C19H22O3\ESSELMAN\01-Ju n-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C19H22O3 diphenylhydroxyacetal\\0,1\C,-0.0922687396,-0. 1572690864,0.0617566563\O,-0.2394422178,-0.3136000646,1.4860530546\H,0 .2894968064,0.3717110351,1.9110426976\C,1.4097205881,-0.191336958,-0.2 750918072\C,2.0320716627,0.7309096421,-1.1160779751\C,3.3982406108,0.6 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CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 17 hours 45 minutes 14.5 seconds. Elapsed time: 0 days 1 hours 6 minutes 54.0 seconds. File lengths (MBytes): RWF= 1869 Int= 0 D2E= 0 Chk= 53 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 15:57:14 2026.