Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/379821/Gau-1340808.inp" -scrdir="/scratch/webmo-1704971/379821/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1340809. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 15-Apr-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; ----------- C17H17O(+1) ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 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 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 6 A14 11 D13 0 C 5 B16 4 A15 3 D14 0 C 17 B17 5 A16 4 D15 0 C 18 B18 17 A17 5 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 22 D24 0 H 4 B27 3 A26 2 D25 0 H 4 B28 3 A27 2 D26 0 H 3 B29 4 A28 5 D27 0 H 3 B30 4 A29 5 D28 0 O 2 B31 1 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 H 1 B34 2 A33 3 D32 0 Variables: B1 1.50643 B2 1.54243 B3 1.53122 B4 1.52771 B5 1.47525 B6 1.43247 B7 1.37909 B8 1.39157 B9 1.39153 B10 1.38209 B11 1.08638 B12 1.08347 B13 1.08319 B14 1.08264 B15 1.07682 B16 1.4538 B17 1.42643 B18 1.38125 B19 1.38853 B20 1.39582 B21 1.37838 B22 1.08587 B23 1.0835 B24 1.08329 B25 1.08267 B26 1.06864 B27 1.09022 B28 1.09349 B29 1.09448 B30 1.09209 B31 1.2089 B32 1.08766 B33 1.09381 B34 1.09381 A1 116.21644 A2 108.77047 A3 131.995 A4 110.75104 A5 119.4448 A6 122.87544 A7 120.5406 A8 118.7985 A9 120.79049 A10 114.68628 A11 120.29557 A12 120.61478 A13 119.09365 A14 121.5787 A15 122.18962 A16 119.46093 A17 123.19543 A18 120.22821 A19 118.92641 A20 120.85575 A21 115.20197 A22 120.13634 A23 120.6394 A24 119.37762 A25 120.37696 A26 104.91716 A27 104.31833 A28 113.53444 A29 113.47691 A30 122.80991 A31 109.8442 A32 110.38011 A33 110.38011 D1 179.97249 D2 179.56455 D3 179.28838 D4 3.13723 D5 179.29213 D6 -1.8485 D7 2.28248 D8 0.28558 D9 170.87023 D10 177.56334 D11 -179.10405 D12 179.15759 D13 179.19789 D14 -0.85194 D15 3.39286 D16 179.09191 D17 -2.10048 D18 2.27818 D19 0.52896 D20 170.80376 D21 177.55368 D22 -179.10074 D23 178.91012 D24 179.82883 D25 -53.60344 D26 54.56558 D27 60.64657 D28 -62.48741 D29 -179.92725 D30 -179.79899 D31 -58.83013 D32 59.23215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 estimate D2E/DX2 ! ! R2 R(1,33) 1.0877 estimate D2E/DX2 ! ! R3 R(1,34) 1.0938 estimate D2E/DX2 ! ! R4 R(1,35) 1.0938 estimate D2E/DX2 ! ! R5 R(2,3) 1.5424 estimate D2E/DX2 ! ! R6 R(2,32) 1.2089 estimate D2E/DX2 ! ! R7 R(3,4) 1.5312 estimate D2E/DX2 ! ! R8 R(3,30) 1.0945 estimate D2E/DX2 ! ! R9 R(3,31) 1.0921 estimate D2E/DX2 ! ! R10 R(4,5) 1.5277 estimate D2E/DX2 ! ! R11 R(4,28) 1.0902 estimate D2E/DX2 ! ! R12 R(4,29) 1.0935 estimate D2E/DX2 ! ! R13 R(5,6) 1.4753 estimate D2E/DX2 ! ! R14 R(5,17) 1.4538 estimate D2E/DX2 ! ! R15 R(6,7) 1.4325 estimate D2E/DX2 ! ! R16 R(6,11) 1.4252 estimate D2E/DX2 ! ! R17 R(7,8) 1.3791 estimate D2E/DX2 ! ! R18 R(7,16) 1.0768 estimate D2E/DX2 ! ! R19 R(8,9) 1.3916 estimate D2E/DX2 ! ! R20 R(8,15) 1.0826 estimate D2E/DX2 ! ! R21 R(9,10) 1.3915 estimate D2E/DX2 ! ! R22 R(9,14) 1.0832 estimate D2E/DX2 ! ! R23 R(10,11) 1.3821 estimate D2E/DX2 ! ! R24 R(10,13) 1.0835 estimate D2E/DX2 ! ! R25 R(11,12) 1.0864 estimate D2E/DX2 ! ! R26 R(17,18) 1.4264 estimate D2E/DX2 ! ! R27 R(17,22) 1.4305 estimate D2E/DX2 ! ! R28 R(18,19) 1.3812 estimate D2E/DX2 ! ! R29 R(18,27) 1.0686 estimate D2E/DX2 ! ! R30 R(19,20) 1.3885 estimate D2E/DX2 ! ! R31 R(19,26) 1.0827 estimate D2E/DX2 ! ! R32 R(20,21) 1.3958 estimate D2E/DX2 ! ! R33 R(20,25) 1.0833 estimate D2E/DX2 ! ! R34 R(21,22) 1.3784 estimate D2E/DX2 ! ! R35 R(21,24) 1.0835 estimate D2E/DX2 ! ! R36 R(22,23) 1.0859 estimate D2E/DX2 ! ! A1 A(2,1,33) 109.8442 estimate D2E/DX2 ! ! A2 A(2,1,34) 110.3801 estimate D2E/DX2 ! ! A3 A(2,1,35) 110.3801 estimate D2E/DX2 ! ! A4 A(33,1,34) 109.603 estimate D2E/DX2 ! ! A5 A(33,1,35) 109.603 estimate D2E/DX2 ! ! A6 A(34,1,35) 106.9839 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.2164 estimate D2E/DX2 ! ! A8 A(1,2,32) 122.8099 estimate D2E/DX2 ! ! A9 A(3,2,32) 120.9736 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.7705 estimate D2E/DX2 ! ! A11 A(2,3,30) 106.934 estimate D2E/DX2 ! ! A12 A(2,3,31) 106.1899 estimate D2E/DX2 ! ! A13 A(4,3,30) 113.5344 estimate D2E/DX2 ! ! A14 A(4,3,31) 113.4769 estimate D2E/DX2 ! ! A15 A(30,3,31) 107.4922 estimate D2E/DX2 ! ! A16 A(3,4,5) 131.995 estimate D2E/DX2 ! ! A17 A(3,4,28) 104.9172 estimate D2E/DX2 ! ! A18 A(3,4,29) 104.3183 estimate D2E/DX2 ! ! A19 A(5,4,28) 104.9681 estimate D2E/DX2 ! ! A20 A(5,4,29) 104.3335 estimate D2E/DX2 ! ! A21 A(28,4,29) 103.1964 estimate D2E/DX2 ! ! A22 A(4,5,6) 110.751 estimate D2E/DX2 ! ! A23 A(4,5,17) 122.1896 estimate D2E/DX2 ! ! A24 A(6,5,17) 127.0592 estimate D2E/DX2 ! ! A25 A(5,6,7) 119.4448 estimate D2E/DX2 ! ! A26 A(5,6,11) 126.329 estimate D2E/DX2 ! ! A27 A(7,6,11) 114.225 estimate D2E/DX2 ! ! A28 A(6,7,8) 122.8754 estimate D2E/DX2 ! ! A29 A(6,7,16) 121.5787 estimate D2E/DX2 ! ! A30 A(8,7,16) 115.5453 estimate D2E/DX2 ! ! A31 A(7,8,9) 120.5406 estimate D2E/DX2 ! ! A32 A(7,8,15) 119.0936 estimate D2E/DX2 ! ! A33 A(9,8,15) 120.3581 estimate D2E/DX2 ! ! A34 A(8,9,10) 118.7985 estimate D2E/DX2 ! ! A35 A(8,9,14) 120.6148 estimate D2E/DX2 ! ! A36 A(10,9,14) 120.572 estimate D2E/DX2 ! ! A37 A(9,10,11) 120.7905 estimate D2E/DX2 ! ! A38 A(9,10,13) 120.2956 estimate D2E/DX2 ! ! A39 A(11,10,13) 118.8592 estimate D2E/DX2 ! ! A40 A(6,11,10) 122.6412 estimate D2E/DX2 ! ! A41 A(6,11,12) 122.4154 estimate D2E/DX2 ! ! A42 A(10,11,12) 114.6863 estimate D2E/DX2 ! ! A43 A(5,17,18) 119.4609 estimate D2E/DX2 ! ! A44 A(5,17,22) 126.272 estimate D2E/DX2 ! ! A45 A(18,17,22) 114.267 estimate D2E/DX2 ! ! A46 A(17,18,19) 123.1954 estimate D2E/DX2 ! ! A47 A(17,18,27) 120.377 estimate D2E/DX2 ! ! A48 A(19,18,27) 116.4246 estimate D2E/DX2 ! ! A49 A(18,19,20) 120.2282 estimate D2E/DX2 ! ! A50 A(18,19,26) 119.3776 estimate D2E/DX2 ! ! A51 A(20,19,26) 120.3864 estimate D2E/DX2 ! ! A52 A(19,20,21) 118.9264 estimate D2E/DX2 ! ! A53 A(19,20,25) 120.6394 estimate D2E/DX2 ! ! A54 A(21,20,25) 120.4197 estimate D2E/DX2 ! ! A55 A(20,21,22) 120.8558 estimate D2E/DX2 ! ! A56 A(20,21,24) 120.1363 estimate D2E/DX2 ! ! A57 A(22,21,24) 118.9424 estimate D2E/DX2 ! ! A58 A(17,22,21) 122.3902 estimate D2E/DX2 ! ! A59 A(17,22,23) 122.1663 estimate D2E/DX2 ! ! A60 A(21,22,23) 115.202 estimate D2E/DX2 ! ! D1 D(33,1,2,3) -179.799 estimate D2E/DX2 ! ! D2 D(33,1,2,32) 0.2738 estimate D2E/DX2 ! ! D3 D(34,1,2,3) -58.8301 estimate D2E/DX2 ! ! D4 D(34,1,2,32) 121.2426 estimate D2E/DX2 ! ! D5 D(35,1,2,3) 59.2322 estimate D2E/DX2 ! ! D6 D(35,1,2,32) -120.6951 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.9725 estimate D2E/DX2 ! ! D8 D(1,2,3,30) -57.0493 estimate D2E/DX2 ! ! D9 D(1,2,3,31) 57.5061 estimate D2E/DX2 ! ! D10 D(32,2,3,4) -0.0988 estimate D2E/DX2 ! ! D11 D(32,2,3,30) 122.8794 estimate D2E/DX2 ! ! D12 D(32,2,3,31) -122.5652 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 179.5645 estimate D2E/DX2 ! ! D14 D(2,3,4,28) -53.6034 estimate D2E/DX2 ! ! D15 D(2,3,4,29) 54.5656 estimate D2E/DX2 ! ! D16 D(30,3,4,5) 60.6466 estimate D2E/DX2 ! ! D17 D(30,3,4,28) -172.5214 estimate D2E/DX2 ! ! D18 D(30,3,4,29) -64.3524 estimate D2E/DX2 ! ! D19 D(31,3,4,5) -62.4874 estimate D2E/DX2 ! ! D20 D(31,3,4,28) 64.3446 estimate D2E/DX2 ! ! D21 D(31,3,4,29) 172.5136 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 179.2884 estimate D2E/DX2 ! ! D23 D(3,4,5,17) -0.8519 estimate D2E/DX2 ! ! D24 D(28,4,5,6) 52.4745 estimate D2E/DX2 ! ! D25 D(28,4,5,17) -127.6658 estimate D2E/DX2 ! ! D26 D(29,4,5,6) -55.7182 estimate D2E/DX2 ! ! D27 D(29,4,5,17) 124.1415 estimate D2E/DX2 ! ! D28 D(4,5,6,7) 3.1372 estimate D2E/DX2 ! ! D29 D(4,5,6,11) -176.4385 estimate D2E/DX2 ! ! D30 D(17,5,6,7) -176.714 estimate D2E/DX2 ! ! D31 D(17,5,6,11) 3.7103 estimate D2E/DX2 ! ! D32 D(4,5,17,18) 3.3929 estimate D2E/DX2 ! ! D33 D(4,5,17,22) -176.6954 estimate D2E/DX2 ! ! D34 D(6,5,17,18) -176.7716 estimate D2E/DX2 ! ! D35 D(6,5,17,22) 3.1401 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 179.2921 estimate D2E/DX2 ! ! D37 D(5,6,7,16) -0.4273 estimate D2E/DX2 ! ! D38 D(11,6,7,8) -1.0826 estimate D2E/DX2 ! ! D39 D(11,6,7,16) 179.1979 estimate D2E/DX2 ! ! D40 D(5,6,11,10) -176.7035 estimate D2E/DX2 ! ! D41 D(5,6,11,12) 9.433 estimate D2E/DX2 ! ! D42 D(7,6,11,10) 3.7016 estimate D2E/DX2 ! ! D43 D(7,6,11,12) -170.1619 estimate D2E/DX2 ! ! D44 D(6,7,8,9) -1.8485 estimate D2E/DX2 ! ! D45 D(6,7,8,15) 179.1576 estimate D2E/DX2 ! ! D46 D(16,7,8,9) 177.8866 estimate D2E/DX2 ! ! D47 D(16,7,8,15) -1.1073 estimate D2E/DX2 ! ! D48 D(7,8,9,10) 2.2825 estimate D2E/DX2 ! ! D49 D(7,8,9,14) -179.1041 estimate D2E/DX2 ! ! D50 D(15,8,9,10) -178.7364 estimate D2E/DX2 ! ! D51 D(15,8,9,14) -0.1229 estimate D2E/DX2 ! ! D52 D(8,9,10,11) 0.2856 estimate D2E/DX2 ! ! D53 D(8,9,10,13) 177.5633 estimate D2E/DX2 ! ! D54 D(14,9,10,11) -178.3285 estimate D2E/DX2 ! ! D55 D(14,9,10,13) -1.0507 estimate D2E/DX2 ! ! D56 D(9,10,11,6) -3.4299 estimate D2E/DX2 ! ! D57 D(9,10,11,12) 170.8702 estimate D2E/DX2 ! ! D58 D(13,10,11,6) 179.2538 estimate D2E/DX2 ! ! D59 D(13,10,11,12) -6.446 estimate D2E/DX2 ! ! D60 D(5,17,18,19) 179.0919 estimate D2E/DX2 ! ! D61 D(5,17,18,27) -0.2493 estimate D2E/DX2 ! ! D62 D(22,17,18,19) -0.83 estimate D2E/DX2 ! ! D63 D(22,17,18,27) 179.8288 estimate D2E/DX2 ! ! D64 D(5,17,22,21) -176.2255 estimate D2E/DX2 ! ! D65 D(5,17,22,23) 9.6924 estimate D2E/DX2 ! ! D66 D(18,17,22,21) 3.6901 estimate D2E/DX2 ! ! D67 D(18,17,22,23) -170.392 estimate D2E/DX2 ! ! D68 D(17,18,19,20) -2.1005 estimate D2E/DX2 ! ! D69 D(17,18,19,26) 178.9101 estimate D2E/DX2 ! ! D70 D(27,18,19,20) 177.2648 estimate D2E/DX2 ! ! D71 D(27,18,19,26) -1.7246 estimate D2E/DX2 ! ! D72 D(18,19,20,21) 2.2782 estimate D2E/DX2 ! ! D73 D(18,19,20,25) -179.1007 estimate D2E/DX2 ! ! D74 D(26,19,20,21) -178.7427 estimate D2E/DX2 ! ! D75 D(26,19,20,25) -0.1216 estimate D2E/DX2 ! ! D76 D(19,20,21,22) 0.529 estimate D2E/DX2 ! ! D77 D(19,20,21,24) 177.5537 estimate D2E/DX2 ! ! D78 D(25,20,21,22) -178.0952 estimate D2E/DX2 ! ! D79 D(25,20,21,24) -1.0705 estimate D2E/DX2 ! ! D80 D(20,21,22,17) -3.661 estimate D2E/DX2 ! ! D81 D(20,21,22,23) 170.8038 estimate D2E/DX2 ! ! D82 D(24,21,22,17) 179.2794 estimate D2E/DX2 ! ! D83 D(24,21,22,23) -6.2559 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= 189 maximum allowed number of steps= 210. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506433 3 6 0 1.383760 0.000000 2.187820 4 6 0 1.185327 0.000696 3.706128 5 6 0 2.178657 -0.007644 4.866783 6 6 0 1.470664 0.014259 6.160859 7 6 0 0.038995 -0.029265 6.181095 8 6 0 -0.693576 -0.026695 7.349518 9 6 0 -0.053771 -0.019230 8.585259 10 6 0 1.336295 0.034150 8.620101 11 6 0 2.071879 0.084971 7.451127 12 1 0 3.131503 0.280298 7.589948 13 1 0 1.857868 0.080867 9.568618 14 1 0 -0.627822 -0.031781 9.503737 15 1 0 -1.774552 -0.047176 7.293151 16 1 0 -0.536799 -0.070938 5.272106 17 6 0 3.616686 -0.036962 4.655253 18 6 0 4.131454 0.014634 3.325953 19 6 0 5.482210 0.009895 3.037363 20 6 0 6.416448 -0.003092 4.064520 21 6 0 5.967379 -0.059774 5.384917 22 6 0 4.620239 -0.113304 5.671781 23 1 0 4.376349 -0.311493 6.711181 24 1 0 6.679464 -0.110819 6.199962 25 1 0 7.477413 0.007750 3.845985 26 1 0 5.804639 0.033037 2.004073 27 1 0 3.466940 0.070367 2.490904 28 1 0 0.529305 0.848898 3.903036 29 1 0 0.541000 -0.862362 3.895044 30 1 0 1.921338 -0.878599 1.817738 31 1 0 1.905830 0.884591 1.816881 32 8 0 -1.016044 -0.001290 2.161478 33 1 0 -1.023067 0.003589 -0.369221 34 1 0 0.530691 0.877316 -0.380914 35 1 0 0.524522 -0.881018 -0.380914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506433 0.000000 3 C 2.588697 1.542427 0.000000 4 C 3.891065 2.498732 1.531220 0.000000 5 C 5.332184 4.004817 2.794416 1.527708 0.000000 6 C 6.333975 4.881264 3.974014 2.471296 1.475251 7 C 6.181287 4.674916 4.213726 2.727716 2.511182 8 C 7.382220 5.884165 5.564095 4.099428 3.796584 9 C 8.585449 7.079056 6.556987 5.034052 4.337157 10 C 8.723130 7.238171 6.432547 4.916405 3.846910 11 C 7.734287 6.295974 5.308778 3.849427 2.588206 12 H 8.215363 6.847922 5.684730 4.353141 2.899388 13 H 9.747649 8.273877 7.396451 5.901484 4.713596 14 H 9.524505 8.021973 7.587497 6.074606 5.420170 15 H 7.506085 6.052881 6.003462 4.650797 4.638608 16 H 5.299839 3.804403 3.634061 2.328763 2.746269 17 C 5.895182 4.795503 3.327995 2.610318 1.453799 18 C 5.303875 4.514397 2.974119 2.970587 2.487584 19 C 6.267400 5.691966 4.185584 4.348624 3.776315 20 C 7.595469 6.907578 5.371216 5.243385 4.313064 21 C 8.038067 7.117290 5.588789 5.068531 3.824343 22 C 7.316321 6.221702 4.756639 3.959218 2.573035 23 H 8.018068 6.807265 5.432624 4.394363 2.885131 24 H 9.114113 8.164358 6.644851 6.034665 4.695240 25 H 8.408530 7.834876 6.315234 6.293644 5.396210 26 H 6.140947 5.826025 4.424819 4.923015 4.620012 27 H 4.269570 3.604693 2.106289 2.585997 2.703805 28 H 4.029203 2.597017 2.095873 1.090222 2.093522 29 H 4.025881 2.596500 2.090102 1.093488 2.087281 30 H 2.787050 2.135506 1.094480 2.209273 3.181423 31 H 2.777723 2.123927 1.092087 2.206728 3.189423 32 O 2.388375 1.208897 2.399949 2.689235 4.186267 33 H 1.087659 2.136529 3.511593 4.635243 6.137336 34 H 1.093806 2.147881 2.845313 4.230949 5.571111 35 H 1.093806 2.147881 2.848312 4.232966 5.571111 6 7 8 9 10 6 C 0.000000 7 C 1.432473 0.000000 8 C 2.469518 1.379086 0.000000 9 C 2.864043 2.405974 1.391568 0.000000 10 C 2.462991 2.763288 2.395508 1.391526 0.000000 11 C 1.425220 2.399718 2.769572 2.411534 1.382088 12 H 2.207138 3.412374 3.844903 3.350571 2.084365 13 H 3.430333 3.846522 3.383170 2.152063 1.083469 14 H 3.947227 3.388894 2.155229 1.083187 2.154742 15 H 3.437628 2.127426 1.082639 2.152072 3.383013 16 H 2.197054 1.076818 2.083788 3.348577 3.837785 17 C 2.621999 3.889488 5.083062 5.377500 4.574413 18 C 3.887994 4.990189 6.282650 6.721425 5.986761 19 C 5.084166 6.285950 7.532353 7.837543 6.953860 20 C 5.371752 6.719559 7.832254 7.893103 6.823684 21 C 4.563772 5.981686 6.944715 6.818950 5.649972 22 C 3.189873 4.610234 5.573054 5.508500 4.415725 23 H 2.975227 4.378731 5.117883 4.819082 3.606297 24 H 5.210449 6.640996 7.462592 7.143842 5.867500 25 H 6.437369 7.796420 8.890500 8.898324 7.778574 26 H 6.005211 7.119975 8.414520 8.811113 7.983604 27 H 4.178138 5.037682 6.397299 7.038792 6.489069 28 H 2.584675 2.490206 3.760364 4.797587 4.854457 29 H 2.601280 2.484369 3.762433 4.802368 4.874668 30 H 4.456792 4.827366 6.177709 7.102035 6.888216 31 H 4.451628 4.833898 6.180406 7.104074 6.879784 32 O 4.709459 4.155865 5.198114 6.495479 6.873759 33 H 6.990046 6.635939 7.725827 9.006817 9.293838 34 H 6.665074 6.642561 7.878810 9.029820 9.076244 35 H 6.670195 6.634846 7.872306 9.026038 9.083765 11 12 13 14 15 11 C 0.000000 12 H 1.086383 0.000000 13 H 2.128282 2.361578 0.000000 14 H 3.393408 4.229953 2.489086 0.000000 15 H 3.851941 4.925921 4.288195 2.490366 0.000000 16 H 3.402593 4.353412 4.921126 4.232791 2.370067 17 C 3.196593 2.991403 5.220007 6.443886 6.002004 18 C 4.611276 4.387726 6.644129 7.798582 7.115011 19 C 5.578289 5.130787 7.469818 8.896529 8.412823 20 C 5.509278 4.826989 7.147223 8.899868 8.804458 21 C 4.411927 3.608325 5.866107 7.775740 7.973645 22 C 3.114406 2.459801 4.780558 6.498667 6.597466 23 H 2.452609 1.634653 3.829052 5.737451 6.184023 24 H 4.778451 3.830544 5.884928 8.019826 8.524641 25 H 6.497909 5.742689 8.020795 9.884663 9.873441 26 H 6.603529 6.197483 8.532387 9.880573 9.242560 27 H 5.152691 5.114376 7.258323 8.121412 7.109756 28 H 3.943611 4.548413 5.869733 5.786398 4.195663 29 H 3.985819 4.654965 5.900276 5.789080 4.192068 30 H 5.717184 6.010487 7.810297 8.141861 6.658153 31 H 5.693127 5.932601 7.793439 8.145360 6.663552 32 O 6.125610 6.837377 7.945554 7.352579 5.187630 33 H 8.410895 8.982504 10.347289 9.880930 7.699302 34 H 8.021467 8.405671 10.069206 9.993745 8.065984 35 H 8.041661 8.466384 10.084454 9.987764 8.054335 16 17 18 19 20 16 H 0.000000 17 C 4.199178 0.000000 18 C 5.058401 1.426425 0.000000 19 C 6.420988 2.469807 1.381249 0.000000 20 C 7.057657 2.861605 2.401457 1.388532 0.000000 21 C 6.505166 2.461440 2.759618 2.398177 1.395823 22 C 5.172676 1.430481 2.399623 2.774587 2.412841 23 H 5.125215 2.208912 3.409707 3.850085 3.355879 24 H 7.275779 3.431063 3.842919 3.383789 2.154274 25 H 8.140492 3.944887 3.386137 2.152838 1.083292 26 H 7.134752 3.438139 2.132429 1.082675 2.149666 27 H 4.876985 2.172177 1.068640 2.088920 3.343840 28 H 1.963932 3.298863 3.742258 5.097508 5.950665 29 H 1.919454 3.273996 3.739565 5.090384 5.940367 30 H 4.315949 3.410872 2.820849 3.867391 5.101035 31 H 4.337978 3.439862 2.826221 3.878810 5.117181 32 O 3.148100 5.261404 5.277593 6.557027 7.672256 33 H 5.662736 6.839173 6.342201 7.343261 8.660513 34 H 5.830554 5.976810 5.239330 6.079028 7.428267 35 H 5.808552 5.969664 5.249096 6.087447 7.432862 21 22 23 24 25 21 C 0.000000 22 C 1.378384 0.000000 23 H 2.086556 1.085869 0.000000 24 H 1.083499 2.125886 2.367689 0.000000 25 H 2.157098 3.392879 4.234130 2.488371 0.000000 26 H 3.386031 3.856981 4.931083 4.288532 2.488264 27 H 3.826806 3.388482 4.334002 4.910219 4.233682 28 H 5.709142 4.559609 4.902238 6.634862 6.999071 29 H 5.684141 4.511993 4.789988 6.599865 6.990947 30 H 5.455794 4.766906 5.504041 6.514072 5.980750 31 H 5.488068 4.819136 5.611440 6.556663 5.994052 32 O 7.691695 6.640969 7.062148 8.691502 8.658895 33 H 9.054305 8.267664 8.909829 10.124043 9.488210 34 H 7.980008 7.371625 8.154763 9.060450 8.178006 35 H 7.971445 7.348429 8.090658 9.043476 8.185309 26 27 28 29 30 26 H 0.000000 27 H 2.388144 0.000000 28 H 5.665760 3.351108 0.000000 29 H 5.664222 3.376792 1.711318 0.000000 30 H 3.993223 1.934574 3.044744 2.494152 0.000000 31 H 3.995109 1.885294 2.499627 3.038646 1.763258 32 O 6.822585 4.495643 2.478698 2.484166 3.084808 33 H 7.228482 5.323996 4.623481 4.623865 3.772342 34 H 5.849401 4.185698 4.284044 4.616319 3.138663 35 H 5.865432 4.220225 4.620049 4.276031 2.604836 31 32 33 34 35 31 H 0.000000 32 O 3.072601 0.000000 33 H 3.759473 2.530713 0.000000 34 H 2.592559 3.102917 1.782609 0.000000 35 H 3.139377 3.100165 1.782609 1.758344 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.826286 -1.462274 -0.000573 2 6 0 -3.331896 -1.652378 -0.000388 3 6 0 -2.481334 -0.365677 0.004684 4 6 0 -1.000206 -0.754127 0.004851 5 6 0 0.276527 0.084815 0.000235 6 6 0 1.470900 -0.780897 0.019743 7 6 0 1.310332 -2.203509 -0.028940 8 6 0 2.376966 -3.077677 -0.028868 9 6 0 3.683564 -2.598962 -0.018946 10 6 0 3.893514 -1.224606 0.039450 11 6 0 2.826682 -0.347570 0.092780 12 1 0 3.097999 0.685363 0.291943 13 1 0 4.900240 -0.827070 0.088164 14 1 0 4.522265 -3.284283 -0.033453 15 1 0 2.184650 -4.142819 -0.053254 16 1 0 0.335973 -2.659839 -0.072800 17 6 0 0.248175 1.538137 -0.023925 18 6 0 -1.005568 2.216354 0.029364 19 6 0 -1.121390 3.592738 0.029460 20 6 0 0.015458 4.389926 0.019967 21 6 0 1.268661 3.778024 -0.038171 22 6 0 1.383263 2.405652 -0.096523 23 1 0 2.383689 2.033253 -0.295463 24 1 0 2.167081 4.381739 -0.086549 25 1 0 -0.067449 5.469942 0.034608 26 1 0 -2.105745 4.042901 0.053639 27 1 0 -1.917830 1.662337 0.082599 28 1 0 -0.888147 -1.432770 0.850706 29 1 0 -0.893613 -1.414067 -0.860502 30 1 0 -2.780112 0.217431 -0.872016 31 1 0 -2.783936 0.195876 0.891106 32 8 0 -2.810305 -2.742952 -0.005261 33 1 0 -5.321661 -2.430574 -0.000717 34 1 0 -5.137690 -0.890884 0.878604 35 1 0 -5.137455 -0.890742 -0.879740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3865311 0.3526760 0.1851063 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1186.4599051240 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.12D-06 NBF= 588 NBsUse= 582 1.00D-06 EigRej= 5.57D-07 NBFU= 582 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. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -733.191906214 A.U. after 17 cycles NFock= 17 Conv=0.64D-08 -V/T= 2.0045 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23172 -10.41494 -10.38053 -10.35877 -10.35248 Alpha occ. eigenvalues -- -10.34030 -10.33819 -10.33717 -10.33470 -10.32878 Alpha occ. eigenvalues -- -10.32842 -10.32832 -10.32468 -10.32330 -10.31817 Alpha occ. eigenvalues -- -10.31687 -10.31497 -10.27770 -1.16814 -1.03178 Alpha occ. eigenvalues -- -1.01142 -0.97246 -0.92247 -0.90966 -0.90407 Alpha occ. eigenvalues -- -0.89755 -0.86679 -0.83680 -0.78738 -0.76910 Alpha occ. eigenvalues -- -0.75954 -0.74520 -0.71598 -0.67898 -0.66370 Alpha occ. eigenvalues -- -0.64883 -0.63030 -0.62171 -0.62146 -0.60291 Alpha occ. eigenvalues -- -0.59836 -0.58941 -0.57971 -0.57179 -0.56418 Alpha occ. eigenvalues -- -0.55923 -0.55807 -0.54217 -0.53285 -0.52366 Alpha occ. eigenvalues -- -0.52033 -0.50940 -0.50379 -0.50098 -0.49648 Alpha occ. eigenvalues -- -0.47963 -0.47453 -0.47395 -0.44612 -0.41214 Alpha occ. eigenvalues -- -0.40393 -0.40334 -0.37297 Alpha virt. eigenvalues -- -0.28120 -0.17107 -0.16558 -0.15285 -0.13726 Alpha virt. eigenvalues -- -0.11677 -0.11632 -0.10254 -0.09664 -0.08462 Alpha virt. eigenvalues -- -0.07821 -0.07653 -0.07183 -0.05970 -0.05578 Alpha virt. eigenvalues -- -0.05440 -0.05188 -0.04735 -0.04518 -0.03534 Alpha virt. eigenvalues -- -0.02965 -0.02574 -0.02312 -0.02141 -0.02027 Alpha virt. eigenvalues -- -0.01571 -0.01120 -0.00664 -0.00010 0.00294 Alpha virt. eigenvalues -- 0.00549 0.00893 0.00999 0.01348 0.02057 Alpha virt. eigenvalues -- 0.02074 0.02296 0.02608 0.02919 0.03027 Alpha virt. eigenvalues -- 0.03759 0.04602 0.04985 0.05193 0.05429 Alpha virt. eigenvalues -- 0.05647 0.05802 0.06315 0.06323 0.06961 Alpha virt. eigenvalues -- 0.07145 0.07597 0.07751 0.08060 0.08289 Alpha virt. eigenvalues -- 0.08417 0.09169 0.09680 0.10099 0.10231 Alpha virt. eigenvalues -- 0.10811 0.10953 0.11237 0.11824 0.11865 Alpha virt. eigenvalues -- 0.12017 0.12199 0.12476 0.12574 0.13128 Alpha virt. eigenvalues -- 0.13361 0.14066 0.14195 0.14352 0.14981 Alpha virt. eigenvalues -- 0.15198 0.15478 0.15749 0.16146 0.16626 Alpha virt. eigenvalues -- 0.16876 0.17662 0.18008 0.18229 0.18458 Alpha virt. eigenvalues -- 0.18868 0.19069 0.19685 0.20366 0.20884 Alpha virt. eigenvalues -- 0.21107 0.21477 0.22042 0.22550 0.22783 Alpha virt. eigenvalues -- 0.23958 0.24138 0.25274 0.26740 0.27321 Alpha virt. eigenvalues -- 0.27882 0.28133 0.28661 0.29027 0.30446 Alpha virt. eigenvalues -- 0.31480 0.32050 0.32317 0.32970 0.33326 Alpha virt. eigenvalues -- 0.35410 0.35542 0.36293 0.36851 0.37342 Alpha virt. eigenvalues -- 0.38151 0.38343 0.38773 0.39149 0.39243 Alpha virt. eigenvalues -- 0.39618 0.40126 0.40616 0.41404 0.41910 Alpha virt. eigenvalues -- 0.42271 0.42375 0.42780 0.43175 0.43542 Alpha virt. eigenvalues -- 0.43740 0.44495 0.45037 0.45396 0.45503 Alpha virt. eigenvalues -- 0.46569 0.47082 0.47218 0.48074 0.48656 Alpha virt. eigenvalues -- 0.49217 0.49498 0.49599 0.50102 0.50773 Alpha virt. eigenvalues -- 0.51099 0.51613 0.52048 0.52139 0.52512 Alpha virt. eigenvalues -- 0.53742 0.53897 0.54234 0.54542 0.55955 Alpha virt. eigenvalues -- 0.56320 0.56966 0.57342 0.57914 0.58239 Alpha virt. eigenvalues -- 0.58619 0.59218 0.59408 0.60019 0.61032 Alpha virt. eigenvalues -- 0.61201 0.61674 0.62022 0.63496 0.63743 Alpha virt. eigenvalues -- 0.64444 0.64678 0.65553 0.66029 0.66541 Alpha virt. eigenvalues -- 0.66870 0.67669 0.68230 0.68757 0.69248 Alpha virt. eigenvalues -- 0.69344 0.69688 0.69754 0.70292 0.70697 Alpha virt. eigenvalues -- 0.71595 0.71658 0.72385 0.73216 0.75546 Alpha virt. eigenvalues -- 0.75870 0.76939 0.78211 0.78684 0.79456 Alpha virt. eigenvalues -- 0.81105 0.81645 0.82937 0.84307 0.85330 Alpha virt. eigenvalues -- 0.86384 0.86862 0.88297 0.88545 0.89182 Alpha virt. eigenvalues -- 0.90047 0.90423 0.91076 0.91450 0.92307 Alpha virt. eigenvalues -- 0.94505 0.96233 0.97676 0.98199 0.98516 Alpha virt. eigenvalues -- 0.99091 1.00041 1.00630 1.00880 1.01445 Alpha virt. eigenvalues -- 1.02633 1.03458 1.04849 1.06599 1.06761 Alpha virt. eigenvalues -- 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-0.039067 0.013291 -0.004668 0.002108 0.000449 -0.000838 22 C -0.001731 -0.000635 -0.005301 0.007127 0.001468 0.000050 23 H -0.000356 0.000094 -0.000438 0.000018 -0.000017 -0.000000 24 H -0.004131 -0.000334 0.000086 -0.000000 -0.000000 -0.000000 25 H 0.525902 -0.004387 -0.000333 0.000000 -0.000000 0.000001 26 H -0.004387 0.538485 -0.005444 0.000000 0.000001 0.000011 27 H -0.000333 -0.005444 0.576244 0.000085 0.000611 -0.003223 28 H 0.000000 0.000000 0.000085 0.530415 -0.027644 0.008479 29 H -0.000000 0.000001 0.000611 -0.027644 0.535881 -0.006190 30 H 0.000001 0.000011 -0.003223 0.008479 -0.006190 0.555748 31 H 0.000001 -0.000002 0.002486 -0.005466 0.008518 -0.041645 32 O 0.000000 0.000002 0.000067 0.002279 0.003419 -0.001590 33 H -0.000000 -0.000000 -0.000007 -0.000009 -0.000012 -0.000032 34 H 0.000000 0.000001 -0.000037 0.000014 -0.000046 0.000182 35 H 0.000000 0.000000 0.000092 -0.000025 0.000013 0.001027 31 32 33 34 35 1 C 0.011277 0.023097 0.437178 0.368667 0.393264 2 C -0.066504 0.252708 -0.049398 -0.013308 -0.060285 3 C 0.403288 0.099340 -0.024029 0.015501 0.050944 4 C -0.013982 -0.159057 0.014463 -0.007418 -0.020062 5 C -0.007259 -0.003710 0.000877 -0.000894 -0.000580 6 C -0.005001 0.021183 0.000733 -0.001005 -0.001137 7 C 0.008052 -0.028595 0.000010 -0.000142 0.000266 8 C 0.000342 -0.006295 -0.000011 -0.000058 -0.000036 9 C 0.000015 -0.000653 -0.000002 -0.000002 -0.000001 10 C -0.000221 0.000850 -0.000001 -0.000004 0.000001 11 C -0.001026 0.002362 0.000029 -0.000080 -0.000012 12 H -0.000002 -0.000001 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000054 -0.000000 0.000000 0.000000 16 H -0.000095 0.007879 0.000002 -0.000003 -0.000004 17 C -0.012451 0.004409 0.000790 -0.000955 -0.003438 18 C 0.011007 0.020947 -0.001123 0.001581 0.003542 19 C -0.005435 0.002625 -0.000224 0.000537 0.001407 20 C -0.000678 0.000162 -0.000007 0.000009 0.000081 21 C 0.000535 -0.000406 0.000004 0.000034 -0.000050 22 C -0.003391 -0.000959 0.000039 0.000041 -0.000218 23 H 0.000007 0.000001 -0.000000 -0.000000 0.000000 24 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H 0.000001 0.000000 -0.000000 0.000000 0.000000 26 H -0.000002 0.000002 -0.000000 0.000001 0.000000 27 H 0.002486 0.000067 -0.000007 -0.000037 0.000092 28 H -0.005466 0.002279 -0.000009 0.000014 -0.000025 29 H 0.008518 0.003419 -0.000012 -0.000046 0.000013 30 H -0.041645 -0.001590 -0.000032 0.000182 0.001027 31 H 0.557369 -0.000928 -0.000016 0.001191 -0.000001 32 O -0.000928 8.177662 0.005916 0.001079 0.001407 33 H -0.000016 0.005916 0.485835 -0.019572 -0.019454 34 H 0.001191 0.001079 -0.019572 0.537006 -0.030441 35 H -0.000001 0.001407 -0.019454 -0.030441 0.534650 Mulliken charges: 1 1 C -0.614359 2 C 0.458846 3 C -0.670278 4 C -0.013470 5 C 0.485944 6 C 0.805358 7 C -0.006064 8 C -0.239957 9 C -0.033294 10 C -0.220238 11 C -0.477953 12 H 0.109285 13 H 0.120506 14 H 0.134183 15 H 0.125181 16 H 0.162208 17 C 0.577137 18 C -0.249701 19 C -0.228444 20 C -0.011856 21 C -0.219925 22 C -0.354487 23 H 0.115243 24 H 0.124582 25 H 0.137195 26 H 0.121816 27 H 0.116628 28 H 0.193362 29 H 0.191372 30 H 0.161117 31 H 0.160016 32 O -0.425145 33 H 0.168022 34 H 0.148121 35 H 0.149051 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149166 2 C 0.458846 3 C -0.349145 4 C 0.371265 5 C 0.485944 6 C 0.805358 7 C 0.156144 8 C -0.114776 9 C 0.100889 10 C -0.099733 11 C -0.368668 17 C 0.577137 18 C -0.133073 19 C -0.106628 20 C 0.125339 21 C -0.095344 22 C -0.239244 32 O -0.425145 Electronic spatial extent (au): = 5587.0532 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9057 Y= 3.9935 Z= 0.0021 Tot= 4.4249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8435 YY= -66.4176 ZZ= -107.4019 XY= -11.7059 XZ= -0.1385 YZ= 0.1859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.3775 YY= 9.8034 ZZ= -31.1809 XY= -11.7059 XZ= -0.1385 YZ= 0.1859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6447 YYY= 111.4321 ZZZ= -0.0103 XYY= 59.1458 XXY= -34.3728 XXZ= 1.1604 XZZ= -18.3277 YZZ= -8.5385 YYZ= -1.0269 XYZ= -0.6895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2949.0416 YYYY= -2666.6812 ZZZZ= -138.2445 XXXY= -58.3961 XXXZ= 4.4037 YYYX= -177.9639 YYYZ= 5.0579 ZZZX= -0.0167 ZZZY= 0.0925 XXYY= -1029.2177 XXZZ= -692.3336 YYZZ= -654.8693 XXYZ= 0.2219 YYXZ= -7.3292 ZZXY= 23.7391 N-N= 1.186459905124D+03 E-N=-4.058290222154D+03 KE= 7.299350559760D+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 -0.000008508 0.000224475 0.000001636 2 6 -0.000031240 -0.000954916 -0.000003689 3 6 0.000051353 -0.000573753 0.000017655 4 6 -0.000175347 -0.001131111 0.000116597 5 6 0.000039906 0.000541853 -0.000045326 6 6 0.000682400 0.000526304 0.000008894 7 6 0.000271140 -0.001008814 -0.000012639 8 6 -0.000067106 -0.001439917 -0.000108371 9 6 0.001270517 -0.000438321 0.000038625 10 6 0.000299909 0.001326050 0.000347712 11 6 0.009931247 0.006130772 0.000540270 12 1 -0.008792578 -0.002820674 -0.003434739 13 1 -0.000673040 0.000343035 -0.000466807 14 1 0.000134811 -0.000164550 -0.000018155 15 1 0.000178703 -0.000132373 0.000038859 16 1 0.000485686 -0.000337028 0.000439021 17 6 -0.000287101 -0.000641879 0.000499735 18 6 -0.000275387 0.001199316 0.000102831 19 6 -0.000135929 0.001487825 -0.000120978 20 6 -0.000419369 0.000527237 0.001217086 21 6 0.000069672 -0.001597738 0.000521616 22 6 -0.002996077 -0.006352376 0.009404186 23 1 0.000203208 0.002785392 -0.009315718 24 1 -0.000195192 -0.000293963 -0.000798519 25 1 -0.000062288 0.000147285 0.000133358 26 1 -0.000029761 0.000224749 0.000180929 27 1 0.000441202 0.000157092 0.000886921 28 1 -0.000283994 0.000458389 -0.000048996 29 1 0.000379875 0.000511046 -0.000050894 30 1 -0.000553552 0.000684407 0.000147385 31 1 0.000551418 0.000609079 -0.000164074 32 8 0.000007603 0.000038032 -0.000053957 33 1 -0.000001695 -0.000006368 -0.000010008 34 1 -0.000010168 -0.000014500 -0.000047718 35 1 -0.000000318 -0.000014058 0.000057271 ------------------------------------------------------------------- Cartesian Forces: Max 0.009931247 RMS 0.002163226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013836107 RMS 0.002347348 Search for a local minimum. Step number 1 out of a maximum of 189 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 0.00353 0.00399 0.00460 0.00681 Eigenvalues --- 0.00930 0.01093 0.01377 0.01529 0.01618 Eigenvalues --- 0.01801 0.01812 0.01971 0.01988 0.02041 Eigenvalues --- 0.02045 0.02187 0.02192 0.02197 0.02201 Eigenvalues --- 0.02241 0.02244 0.02250 0.02271 0.02282 Eigenvalues --- 0.02292 0.02293 0.04374 0.04997 0.05060 Eigenvalues --- 0.07309 0.07381 0.09039 0.12303 0.12354 Eigenvalues --- 0.14530 0.15923 0.15927 0.15982 0.15985 Eigenvalues --- 0.15995 0.15996 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21855 Eigenvalues --- 0.21989 0.21991 0.22001 0.22001 0.22166 Eigenvalues --- 0.23418 0.23420 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28305 0.29311 Eigenvalues --- 0.29636 0.31712 0.34300 0.34377 0.34377 Eigenvalues --- 0.34413 0.34573 0.34787 0.35085 0.35119 Eigenvalues --- 0.35234 0.35294 0.35575 0.35578 0.35599 Eigenvalues --- 0.35612 0.35673 0.35677 0.36382 0.37403 Eigenvalues --- 0.37752 0.38950 0.39130 0.40003 0.40103 Eigenvalues --- 0.44791 0.44970 0.45520 0.45566 0.47628 Eigenvalues --- 0.47714 0.49023 0.49159 1.00477 RFO step: Lambda=-1.07799031D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.20703370 RMS(Int)= 0.01192083 Iteration 2 RMS(Cart)= 0.02849992 RMS(Int)= 0.00016448 Iteration 3 RMS(Cart)= 0.00042744 RMS(Int)= 0.00004672 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84674 R2 2.05538 0.00000 0.00000 0.00001 0.00001 2.05539 R3 2.06699 0.00000 0.00000 0.00000 0.00000 2.06700 R4 2.06699 -0.00001 0.00000 -0.00003 -0.00003 2.06697 R5 2.91476 0.00006 0.00000 0.00022 0.00022 2.91498 R6 2.28448 -0.00004 0.00000 -0.00004 -0.00004 2.28445 R7 2.89359 0.00006 0.00000 0.00019 0.00019 2.89378 R8 2.06827 -0.00087 0.00000 -0.00246 -0.00246 2.06580 R9 2.06374 0.00081 0.00000 0.00228 0.00228 2.06603 R10 2.88695 0.00008 0.00000 0.00025 0.00025 2.88720 R11 2.06022 0.00052 0.00000 0.00145 0.00145 2.06167 R12 2.06639 -0.00064 0.00000 -0.00179 -0.00179 2.06460 R13 2.78782 -0.00406 0.00000 -0.01122 -0.01122 2.77660 R14 2.74728 -0.00399 0.00000 -0.01029 -0.01029 2.73700 R15 2.70698 -0.00144 0.00000 -0.00348 -0.00347 2.70351 R16 2.69328 -0.00250 0.00000 -0.00610 -0.00609 2.68718 R17 2.60610 0.00011 0.00000 0.00040 0.00040 2.60649 R18 2.03489 -0.00062 0.00000 -0.00165 -0.00165 2.03324 R19 2.62968 0.00093 0.00000 0.00214 0.00213 2.63181 R20 2.04589 -0.00018 0.00000 -0.00048 -0.00048 2.04541 R21 2.62960 -0.00069 0.00000 -0.00139 -0.00140 2.62821 R22 2.04693 -0.00008 0.00000 -0.00023 -0.00023 2.04670 R23 2.61177 -0.00089 0.00000 -0.00197 -0.00197 2.60980 R24 2.04746 -0.00072 0.00000 -0.00196 -0.00196 2.04550 R25 2.05297 -0.00952 0.00000 -0.02622 -0.02622 2.02674 R26 2.69555 -0.00155 0.00000 -0.00366 -0.00366 2.69190 R27 2.70322 -0.00223 0.00000 -0.00554 -0.00554 2.69768 R28 2.61018 0.00003 0.00000 0.00023 0.00023 2.61041 R29 2.01944 -0.00096 0.00000 -0.00249 -0.00249 2.01694 R30 2.62395 0.00092 0.00000 0.00210 0.00209 2.62604 R31 2.04596 -0.00018 0.00000 -0.00048 -0.00048 2.04548 R32 2.63772 -0.00069 0.00000 -0.00144 -0.00144 2.63628 R33 2.04713 -0.00009 0.00000 -0.00024 -0.00024 2.04689 R34 2.60477 -0.00107 0.00000 -0.00227 -0.00227 2.60250 R35 2.04752 -0.00071 0.00000 -0.00195 -0.00195 2.04557 R36 2.05200 -0.00947 0.00000 -0.02604 -0.02604 2.02596 A1 1.91714 0.00001 0.00000 0.00009 0.00009 1.91723 A2 1.92650 0.00009 0.00000 0.00062 0.00062 1.92712 A3 1.92650 -0.00011 0.00000 -0.00069 -0.00069 1.92580 A4 1.91293 -0.00003 0.00000 -0.00002 -0.00002 1.91291 A5 1.91293 0.00002 0.00000 -0.00003 -0.00003 1.91291 A6 1.86722 0.00001 0.00000 0.00003 0.00003 1.86725 A7 2.02836 -0.00001 0.00000 -0.00004 -0.00004 2.02832 A8 2.14344 -0.00004 0.00000 -0.00016 -0.00016 2.14327 A9 2.11139 0.00005 0.00000 0.00020 0.00020 2.11159 A10 1.89840 0.00010 0.00000 0.00053 0.00052 1.89893 A11 1.86635 -0.00041 0.00000 -0.00447 -0.00447 1.86188 A12 1.85336 0.00034 0.00000 0.00431 0.00431 1.85767 A13 1.98155 0.00014 0.00000 -0.00019 -0.00019 1.98136 A14 1.98055 -0.00017 0.00000 0.00016 0.00016 1.98070 A15 1.87609 -0.00001 0.00000 -0.00032 -0.00032 1.87577 A16 2.30375 -0.00013 0.00000 -0.00064 -0.00064 2.30311 A17 1.83115 -0.00015 0.00000 -0.00045 -0.00045 1.83070 A18 1.82070 0.00016 0.00000 0.00024 0.00024 1.82094 A19 1.83204 0.00028 0.00000 0.00239 0.00239 1.83443 A20 1.82096 -0.00014 0.00000 -0.00173 -0.00173 1.81923 A21 1.80112 0.00001 0.00000 0.00040 0.00040 1.80152 A22 1.93297 0.00703 0.00000 0.02695 0.02694 1.95991 A23 2.13261 0.00681 0.00000 0.02612 0.02611 2.15873 A24 2.21760 -0.01384 0.00000 -0.05305 -0.05306 2.16455 A25 2.08471 0.00683 0.00000 0.02631 0.02632 2.11103 A26 2.20486 -0.00876 0.00000 -0.03347 -0.03346 2.17140 A27 1.99360 0.00193 0.00000 0.00711 0.00706 2.00066 A28 2.14458 -0.00164 0.00000 -0.00657 -0.00672 2.13786 A29 2.12195 0.00064 0.00000 0.00222 0.00213 2.12408 A30 2.01665 0.00099 0.00000 0.00425 0.00416 2.02081 A31 2.10383 -0.00007 0.00000 0.00078 0.00072 2.10455 A32 2.07858 0.00007 0.00000 -0.00016 -0.00015 2.07843 A33 2.10064 0.00001 0.00000 -0.00047 -0.00046 2.10018 A34 2.07342 0.00047 0.00000 0.00279 0.00273 2.07615 A35 2.10513 -0.00014 0.00000 -0.00085 -0.00082 2.10431 A36 2.10438 -0.00033 0.00000 -0.00198 -0.00195 2.10243 A37 2.10819 -0.00087 0.00000 -0.00371 -0.00379 2.10440 A38 2.09955 0.00010 0.00000 0.00011 0.00011 2.09966 A39 2.07448 0.00080 0.00000 0.00421 0.00421 2.07869 A40 2.14049 0.00022 0.00000 0.00050 0.00045 2.14094 A41 2.13655 -0.00242 0.00000 -0.01361 -0.01360 2.12295 A42 2.00165 0.00222 0.00000 0.01372 0.01375 2.01540 A43 2.08499 0.00653 0.00000 0.02516 0.02518 2.11016 A44 2.20386 -0.00840 0.00000 -0.03211 -0.03209 2.17177 A45 1.99434 0.00187 0.00000 0.00696 0.00689 2.00123 A46 2.15017 -0.00157 0.00000 -0.00629 -0.00646 2.14371 A47 2.10097 0.00058 0.00000 0.00181 0.00173 2.10270 A48 2.03199 0.00099 0.00000 0.00422 0.00414 2.03613 A49 2.09838 -0.00009 0.00000 0.00069 0.00061 2.09899 A50 2.08353 0.00007 0.00000 -0.00015 -0.00013 2.08341 A51 2.10114 0.00003 0.00000 -0.00040 -0.00038 2.10076 A52 2.07566 0.00048 0.00000 0.00284 0.00277 2.07843 A53 2.10555 -0.00013 0.00000 -0.00080 -0.00076 2.10479 A54 2.10172 -0.00035 0.00000 -0.00210 -0.00206 2.09966 A55 2.10933 -0.00085 0.00000 -0.00352 -0.00362 2.10571 A56 2.09677 0.00007 0.00000 0.00002 0.00001 2.09678 A57 2.07594 0.00080 0.00000 0.00428 0.00427 2.08020 A58 2.13611 0.00020 0.00000 0.00043 0.00037 2.13648 A59 2.13220 -0.00208 0.00000 -0.01166 -0.01164 2.12056 A60 2.01065 0.00189 0.00000 0.01172 0.01175 2.02241 D1 -3.13808 0.00001 0.00000 0.00182 0.00182 -3.13627 D2 0.00478 -0.00006 0.00000 -0.00238 -0.00238 0.00240 D3 -1.02678 0.00004 0.00000 0.00225 0.00225 -1.02453 D4 2.11608 -0.00002 0.00000 -0.00195 -0.00195 2.11413 D5 1.03380 0.00004 0.00000 0.00224 0.00224 1.03604 D6 -2.10653 -0.00002 0.00000 -0.00196 -0.00196 -2.10848 D7 3.14111 -0.00005 0.00000 -0.00319 -0.00319 3.13792 D8 -0.99570 -0.00006 0.00000 -0.00581 -0.00581 -1.00151 D9 1.00367 -0.00010 0.00000 -0.00622 -0.00622 0.99745 D10 -0.00172 0.00002 0.00000 0.00092 0.00093 -0.00080 D11 2.14465 -0.00000 0.00000 -0.00170 -0.00169 2.14296 D12 -2.13917 -0.00004 0.00000 -0.00210 -0.00210 -2.14127 D13 3.13399 -0.00049 0.00000 -0.01578 -0.01578 3.11821 D14 -0.93556 -0.00036 0.00000 -0.01301 -0.01301 -0.94856 D15 0.95235 -0.00034 0.00000 -0.01265 -0.01265 0.93970 D16 1.05848 -0.00013 0.00000 -0.01039 -0.01039 1.04809 D17 -3.01107 0.00000 0.00000 -0.00762 -0.00762 -3.01868 D18 -1.12316 0.00002 0.00000 -0.00725 -0.00725 -1.13041 D19 -1.09061 -0.00010 0.00000 -0.00993 -0.00993 -1.10054 D20 1.12303 0.00004 0.00000 -0.00716 -0.00716 1.11587 D21 3.01093 0.00005 0.00000 -0.00679 -0.00679 3.00414 D22 3.12917 -0.00009 0.00000 -0.00533 -0.00538 3.12380 D23 -0.01487 -0.00006 0.00000 -0.00287 -0.00283 -0.01770 D24 0.91585 -0.00007 0.00000 -0.00710 -0.00714 0.90871 D25 -2.22819 -0.00004 0.00000 -0.00464 -0.00460 -2.23279 D26 -0.97247 -0.00013 0.00000 -0.00775 -0.00779 -0.98026 D27 2.16668 -0.00010 0.00000 -0.00529 -0.00525 2.16143 D28 0.05475 0.00444 0.00000 0.20447 0.20445 0.25920 D29 -3.07943 0.00464 0.00000 0.21316 0.21312 -2.86631 D30 -3.08424 0.00437 0.00000 0.20172 0.20176 -2.88248 D31 0.06476 0.00457 0.00000 0.21041 0.21043 0.27519 D32 0.05922 0.00469 0.00000 0.19142 0.19145 0.25067 D33 -3.08392 0.00495 0.00000 0.20134 0.20136 -2.88256 D34 -3.08525 0.00477 0.00000 0.19444 0.19443 -2.89082 D35 0.05481 0.00502 0.00000 0.20437 0.20433 0.25914 D36 3.12924 -0.00052 0.00000 -0.01614 -0.01596 3.11327 D37 -0.00746 0.00036 0.00000 0.01196 0.01207 0.00462 D38 -0.01890 -0.00075 0.00000 -0.02400 -0.02402 -0.04291 D39 3.12759 0.00013 0.00000 0.00411 0.00402 3.13162 D40 -3.08406 -0.00020 0.00000 -0.00885 -0.00873 -3.09279 D41 0.16464 -0.00055 0.00000 -0.01689 -0.01675 0.14788 D42 0.06461 -0.00003 0.00000 -0.00063 -0.00063 0.06398 D43 -2.96989 -0.00037 0.00000 -0.00868 -0.00865 -2.97854 D44 -0.03226 0.00091 0.00000 0.02829 0.02827 -0.00399 D45 3.12689 0.00061 0.00000 0.01887 0.01883 -3.13746 D46 3.10471 0.00008 0.00000 0.00175 0.00178 3.10649 D47 -0.01933 -0.00023 0.00000 -0.00767 -0.00766 -0.02699 D48 0.03984 -0.00021 0.00000 -0.00644 -0.00650 0.03334 D49 -3.12596 -0.00028 0.00000 -0.00830 -0.00833 -3.13429 D50 -3.11954 0.00010 0.00000 0.00310 0.00307 -3.11647 D51 -0.00215 0.00003 0.00000 0.00124 0.00123 -0.00091 D52 0.00498 -0.00060 0.00000 -0.01777 -0.01779 -0.01280 D53 3.09906 -0.00009 0.00000 -0.00217 -0.00215 3.09692 D54 -3.11242 -0.00053 0.00000 -0.01593 -0.01597 -3.12839 D55 -0.01834 -0.00002 0.00000 -0.00033 -0.00033 -0.01867 D56 -0.05986 0.00076 0.00000 0.02154 0.02158 -0.03829 D57 2.98225 0.00082 0.00000 0.02752 0.02764 3.00989 D58 3.12857 0.00027 0.00000 0.00627 0.00623 3.13480 D59 -0.11250 0.00034 0.00000 0.01224 0.01229 -0.10021 D60 3.12574 -0.00063 0.00000 -0.01854 -0.01835 3.10739 D61 -0.00435 0.00027 0.00000 0.00983 0.00995 0.00560 D62 -0.01449 -0.00085 0.00000 -0.02728 -0.02731 -0.04179 D63 3.13861 0.00006 0.00000 0.00109 0.00099 3.13960 D64 -3.07572 -0.00025 0.00000 -0.00931 -0.00918 -3.08490 D65 0.16916 -0.00053 0.00000 -0.01593 -0.01579 0.15337 D66 0.06441 -0.00000 0.00000 0.00018 0.00019 0.06459 D67 -2.97390 -0.00028 0.00000 -0.00643 -0.00642 -2.98032 D68 -0.03666 0.00100 0.00000 0.03112 0.03111 -0.00555 D69 3.12257 0.00070 0.00000 0.02160 0.02156 -3.13906 D70 3.09385 0.00013 0.00000 0.00378 0.00381 3.09767 D71 -0.03010 -0.00018 0.00000 -0.00574 -0.00575 -0.03585 D72 0.03976 -0.00021 0.00000 -0.00624 -0.00630 0.03346 D73 -3.12590 -0.00030 0.00000 -0.00900 -0.00904 -3.13494 D74 -3.11965 0.00010 0.00000 0.00339 0.00335 -3.11629 D75 -0.00212 0.00001 0.00000 0.00063 0.00062 -0.00151 D76 0.00923 -0.00067 0.00000 -0.02025 -0.02026 -0.01103 D77 3.09890 -0.00009 0.00000 -0.00231 -0.00229 3.09661 D78 -3.10835 -0.00058 0.00000 -0.01751 -0.01755 -3.12590 D79 -0.01868 0.00001 0.00000 0.00043 0.00042 -0.01826 D80 -0.06390 0.00081 0.00000 0.02346 0.02350 -0.04040 D81 2.98109 0.00086 0.00000 0.02839 0.02850 3.00959 D82 3.12902 0.00026 0.00000 0.00585 0.00581 3.13483 D83 -0.10919 0.00030 0.00000 0.01078 0.01082 -0.09837 Item Value Threshold Converged? Maximum Force 0.013836 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.942531 0.001800 NO RMS Displacement 0.225838 0.001200 NO Predicted change in Energy=-7.281097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035908 -0.005692 -0.065340 2 6 0 -0.039310 0.000410 1.441076 3 6 0 1.343035 0.003156 2.125580 4 6 0 1.142016 0.014631 3.643606 5 6 0 2.133886 -0.005039 4.805544 6 6 0 1.463032 0.041399 6.111944 7 6 0 0.060903 -0.217672 6.228724 8 6 0 -0.594533 -0.214722 7.442337 9 6 0 0.099966 0.041167 8.622080 10 6 0 1.457968 0.333560 8.554066 11 6 0 2.111834 0.355063 7.337807 12 1 0 3.123085 0.711373 7.363977 13 1 0 2.010020 0.576446 9.452901 14 1 0 -0.413637 0.036776 9.575611 15 1 0 -1.656637 -0.421770 7.467217 16 1 0 -0.543126 -0.457321 5.371183 17 6 0 3.570905 -0.062798 4.634162 18 6 0 4.167660 0.197796 3.367219 19 6 0 5.534582 0.192356 3.168013 20 6 0 6.395639 -0.068250 4.227148 21 6 0 5.858993 -0.363034 5.480667 22 6 0 4.495521 -0.383680 5.673405 23 1 0 4.163321 -0.740397 6.628273 24 1 0 6.512778 -0.609585 6.307415 25 1 0 7.468538 -0.067807 4.078351 26 1 0 5.928109 0.400349 2.181348 27 1 0 3.561782 0.445300 2.524114 28 1 0 0.497416 0.873860 3.834578 29 1 0 0.485944 -0.837545 3.835984 30 1 0 1.874652 -0.880365 1.762524 31 1 0 1.872697 0.882560 1.749551 32 8 0 -1.056919 0.006050 2.093631 33 1 0 -1.058103 -0.001729 -0.436981 34 1 0 0.497510 0.868668 -0.449231 35 1 0 0.487606 -0.889639 -0.440778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506432 0.000000 3 C 2.588763 1.542541 0.000000 4 C 3.891554 2.499373 1.531320 0.000000 5 C 5.332309 4.005303 2.794230 1.527840 0.000000 6 C 6.356719 4.906702 3.988353 2.489270 1.469314 7 C 6.298377 4.793660 4.304465 2.811691 2.523472 8 C 7.531332 6.030728 5.662997 4.183128 3.800119 9 C 8.688609 7.182470 6.614467 5.086431 4.324917 10 C 8.754480 7.276500 6.437997 4.930940 3.823994 11 C 7.716834 6.286862 5.280359 3.834523 2.557834 12 H 8.104823 6.751811 5.577719 4.272148 2.835020 13 H 9.753031 8.289807 7.379916 5.900591 4.685231 14 H 9.648441 8.143224 7.654410 6.132637 5.407879 15 H 7.716171 6.253667 6.140983 4.758456 4.650400 16 H 5.478779 3.988619 3.782007 2.459057 2.773247 17 C 5.924329 4.820109 3.355702 2.624253 1.448356 18 C 5.430824 4.631154 3.091611 3.043758 2.499232 19 C 6.443924 5.838444 4.323370 4.421811 3.779578 20 C 7.732668 7.012523 5.472705 5.286582 4.301288 21 C 8.101588 7.158237 5.637781 5.076150 3.802680 22 C 7.321879 6.214887 4.761813 3.940144 2.544380 23 H 7.935853 6.716987 5.364804 4.313536 2.825190 24 H 9.157618 8.184327 6.677532 6.027488 4.668596 25 H 8.572674 7.957867 6.429629 6.341978 5.384353 26 H 6.386076 6.026445 4.602583 5.019329 4.631077 27 H 4.455562 3.786656 2.297206 2.700741 2.728849 28 H 4.033287 2.603812 2.096155 1.090987 2.096013 29 H 4.023013 2.591070 2.089704 1.092540 2.085384 30 H 2.785028 2.131278 1.093177 2.208221 3.177006 31 H 2.779495 2.128172 1.093293 2.207858 3.192983 32 O 2.388254 1.208878 2.400168 2.690317 4.187580 33 H 1.087666 2.136596 3.511724 4.635944 6.137823 34 H 1.093807 2.148327 2.844939 4.230376 5.572589 35 H 1.093792 2.147371 2.848690 4.234164 5.569259 6 7 8 9 10 6 C 0.000000 7 C 1.430637 0.000000 8 C 2.463557 1.379297 0.000000 9 C 2.856349 2.407629 1.392696 0.000000 10 C 2.459541 2.768188 2.397772 1.390787 0.000000 11 C 1.421995 2.400919 2.767671 2.407385 1.381047 12 H 2.184542 3.395421 3.832032 3.342341 2.081267 13 H 3.427457 3.850324 3.384082 2.150603 1.082432 14 H 3.939403 3.389924 2.155652 1.083065 2.152798 15 H 3.432728 2.127313 1.082383 2.152597 3.384158 16 H 2.195932 1.075946 2.085947 3.351178 3.841955 17 C 2.576398 3.858333 5.025913 5.287884 4.470711 18 C 3.856552 5.022577 6.281341 6.647122 5.853567 19 C 5.026633 6.284683 7.483422 7.700958 6.756352 20 C 5.281581 6.645113 7.695544 7.678730 6.577558 21 C 4.459434 5.847954 6.746713 6.572537 5.412952 22 C 3.093379 4.472334 5.391318 5.309998 4.247278 23 H 2.858209 4.154842 4.855533 4.593143 3.490129 24 H 5.095285 6.464247 7.208178 6.848745 5.611424 25 H 6.341413 7.714896 8.737911 8.657551 7.504670 26 H 5.959475 7.154531 8.402450 8.693635 7.784482 27 H 4.176172 5.140021 6.472981 7.023722 6.387397 28 H 2.609943 2.667194 3.923428 4.875605 4.846458 29 H 2.628163 2.508009 3.815904 4.881376 4.957481 30 H 4.465035 4.865777 6.228982 7.145085 6.911749 31 H 4.461597 4.955411 6.300719 7.147179 6.839212 32 O 4.743231 4.289356 5.373192 6.630254 6.940399 33 H 7.017578 6.762428 7.895816 9.132883 9.342481 34 H 6.683235 6.779812 8.040095 9.117647 9.070181 35 H 6.690027 6.716835 7.985614 9.118775 9.129350 11 12 13 14 15 11 C 0.000000 12 H 1.072506 0.000000 13 H 2.129084 2.370806 0.000000 14 H 3.389260 4.225495 2.486044 0.000000 15 H 3.849882 4.913289 4.287627 2.490108 0.000000 16 H 3.402410 4.333379 4.924190 4.235342 2.373716 17 C 3.100515 2.872590 5.105413 6.348576 5.956698 18 C 4.474005 4.162808 6.467945 7.717406 7.149565 19 C 5.397115 4.867320 7.215946 8.744303 8.400829 20 C 5.310968 4.599687 6.852575 8.659292 8.686896 21 C 4.243327 3.490903 5.610334 7.501620 7.773964 22 C 2.999656 2.437367 4.624299 6.285207 6.408452 23 H 2.431474 1.931577 3.788047 5.499031 5.888739 24 H 4.621749 3.788308 5.619215 7.685969 8.253469 25 H 6.284675 5.503219 7.687409 9.610384 9.740560 26 H 6.415222 5.901232 8.261834 9.748080 9.281414 27 H 5.028133 4.866982 7.101637 8.105212 7.240025 28 H 3.892057 4.401953 5.825975 5.872835 4.417541 29 H 4.040866 4.669089 5.989318 5.875118 4.236670 30 H 5.715445 5.955542 7.828315 8.192786 6.724866 31 H 5.618188 5.754524 7.710652 8.196944 6.844645 32 O 6.137116 6.763612 7.993142 7.509646 5.423847 33 H 8.403757 8.879515 10.370989 10.033385 7.937948 34 H 7.969178 8.244064 10.021242 10.100480 8.305163 35 H 8.043244 8.391852 10.116918 10.099432 8.206891 16 17 18 19 20 16 H 0.000000 17 C 4.198107 0.000000 18 C 5.161062 1.424490 0.000000 19 C 6.497274 2.463883 1.381372 0.000000 20 C 7.043199 2.853912 2.402946 1.389641 0.000000 21 C 6.403749 2.458059 2.764380 2.400431 1.395062 22 C 5.048239 1.427552 2.400854 2.772806 2.408652 23 H 4.879657 2.187825 3.393332 3.837158 3.346704 24 H 7.119375 3.428318 3.846582 3.384645 2.152737 25 H 8.124647 3.937066 3.387041 2.153273 1.083167 26 H 7.265502 3.433250 2.132251 1.082420 2.150225 27 H 5.076494 2.170380 1.067320 2.090581 3.345864 28 H 2.283840 3.311042 3.761140 5.126577 5.985876 29 H 1.886900 3.279376 3.853142 5.195732 5.972380 30 H 4.364290 3.433947 2.999227 4.064630 5.212794 31 H 4.554964 3.478303 2.890087 3.987207 5.243999 32 O 3.349782 5.279753 5.380987 6.681084 7.752292 33 H 5.848720 6.866436 6.466866 7.516459 8.792997 34 H 6.059570 6.012842 5.337168 6.238104 7.585134 35 H 5.918462 5.995450 5.406122 6.298099 7.574237 21 22 23 24 25 21 C 0.000000 22 C 1.377182 0.000000 23 H 2.081996 1.072090 0.000000 24 H 1.082467 2.126577 2.374871 0.000000 25 H 2.155060 3.388628 4.228349 2.485100 0.000000 26 H 3.387187 3.855058 4.918427 4.287917 2.488115 27 H 3.830377 3.387788 4.314145 4.912690 4.235762 28 H 5.743346 4.576847 4.883586 6.670840 7.038657 29 H 5.639131 4.433826 4.618378 6.517873 7.029072 30 H 5.474229 4.733987 5.378950 6.499351 6.108589 31 H 5.600293 4.886634 5.628754 6.673153 6.135140 32 O 7.709609 6.617874 6.954931 8.685349 8.753741 33 H 9.110176 8.265920 8.816275 10.157490 9.648637 34 H 8.088651 7.418836 8.131318 9.166294 8.364880 35 H 8.012030 7.328206 7.968980 9.050925 8.356515 26 27 28 29 30 26 H 0.000000 27 H 2.391446 0.000000 28 H 5.696473 3.360255 0.000000 29 H 5.821285 3.581546 1.711444 0.000000 30 H 4.271551 2.276799 3.044255 2.495912 0.000000 31 H 4.106743 1.908966 2.497760 3.038922 1.762974 32 O 6.996697 4.659469 2.489969 2.475454 3.080498 33 H 7.471577 5.505566 4.629526 4.619621 3.769732 34 H 6.052327 4.290662 4.283812 4.612414 3.138073 35 H 6.175652 4.474730 4.624791 4.277079 2.603560 31 32 33 34 35 31 H 0.000000 32 O 3.077224 0.000000 33 H 3.761978 2.530624 0.000000 34 H 2.593449 3.102661 1.782604 0.000000 35 H 3.139539 3.100168 1.782587 1.758355 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -5.073124 -0.650649 -0.006044 2 6 0 -3.632424 -1.090770 -0.002136 3 6 0 -2.576484 0.033639 0.009029 4 6 0 -1.181981 -0.599007 0.016948 5 6 0 0.217665 0.013425 0.002353 6 6 0 1.273373 -1.007732 0.042342 7 6 0 0.978703 -2.381651 -0.226431 8 6 0 1.950107 -3.360846 -0.229689 9 6 0 3.280398 -3.040073 0.029219 10 6 0 3.608922 -1.722757 0.330942 11 6 0 2.634516 -0.744465 0.358647 12 1 0 2.952590 0.213253 0.721791 13 1 0 4.629076 -1.456760 0.576283 14 1 0 4.044028 -3.808066 0.019958 15 1 0 1.666054 -4.383069 -0.443995 16 1 0 -0.017006 -2.709386 -0.468948 17 6 0 0.470384 1.438763 -0.045380 18 6 0 -0.569232 2.375439 0.221094 19 6 0 -0.363498 3.741398 0.225242 20 6 0 0.899971 4.260121 -0.031026 21 6 0 1.944190 3.385100 -0.331261 22 6 0 1.733282 2.024498 -0.361461 23 1 0 2.551004 1.432164 -0.721806 24 1 0 2.925145 3.772751 -0.574549 25 1 0 1.068684 5.330039 -0.023068 26 1 0 -1.193780 4.402673 0.437329 27 1 0 -1.551949 2.038371 0.465685 28 1 0 -1.186644 -1.277225 0.871495 29 1 0 -1.187609 -1.276753 -0.839949 30 1 0 -2.769259 0.653801 -0.870330 31 1 0 -2.783288 0.643475 0.892557 32 8 0 -3.302995 -2.253894 -0.004360 33 1 0 -5.725213 -1.521161 -0.008501 34 1 0 -5.286361 -0.034904 0.872478 35 1 0 -5.280099 -0.034649 -0.885866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3970739 0.3423315 0.1859222 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1186.4906932430 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 8.77D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996465 0.001117 0.000426 0.084003 Ang= 9.64 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) = -733.204051277 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0044 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 0.000119014 0.000007146 -0.000059066 2 6 -0.000130637 0.000268561 0.000240398 3 6 0.004023444 -0.001283086 0.001154893 4 6 -0.000232460 0.002555542 0.003599629 5 6 -0.001099240 0.001009459 -0.001576685 6 6 -0.000223731 -0.002235062 -0.000452309 7 6 0.001683134 -0.001667294 -0.001293446 8 6 0.000116364 -0.000124765 -0.000401136 9 6 0.000888222 0.000203880 -0.000037703 10 6 -0.000931698 0.000048469 0.000679449 11 6 0.001855529 0.004188664 -0.000704290 12 1 0.004147443 0.001201564 -0.003994826 13 1 -0.000313460 0.000662332 0.000037308 14 1 -0.000063649 -0.000167546 -0.000037430 15 1 0.000067967 -0.000359032 0.000150839 16 1 0.000727573 -0.000450871 -0.002733851 17 6 0.000820474 -0.000919454 -0.000233854 18 6 -0.000527973 0.001494052 0.000806610 19 6 -0.001186233 0.001053025 -0.000305790 20 6 -0.000267323 -0.000286918 0.001766765 21 6 0.001693117 0.000060968 -0.000939570 22 6 -0.001938369 -0.004489160 0.001141999 23 1 -0.004917660 -0.001180868 0.002516987 24 1 0.000145671 -0.000662731 -0.000300951 25 1 -0.000022278 -0.000008454 -0.000111523 26 1 0.000024519 0.000374127 0.000130792 27 1 -0.004262393 0.001250396 -0.002722746 28 1 -0.002214336 -0.000012425 0.002567636 29 1 -0.000620608 0.000082911 0.000840591 30 1 0.002379813 0.000425115 0.000547174 31 1 -0.000122856 -0.000396211 0.000020798 32 8 0.000364259 -0.000624456 -0.000314086 33 1 -0.000009258 0.000004239 0.000033420 34 1 0.000000832 -0.000034703 -0.000000772 35 1 0.000026786 0.000012590 -0.000015254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917660 RMS 0.001519407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015332654 RMS 0.003033743 Search for a local minimum. Step number 2 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-02 DEPred=-7.28D-03 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 5.0454D-01 1.7771D+00 Trust test= 1.67D+00 RLast= 5.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -3.45755 0.00005 0.00231 0.00369 0.00453 Eigenvalues --- 0.00495 0.00681 0.00911 0.01224 0.01567 Eigenvalues --- 0.01637 0.01801 0.01813 0.01972 0.01995 Eigenvalues --- 0.02046 0.02101 0.02183 0.02188 0.02193 Eigenvalues --- 0.02201 0.02241 0.02244 0.02269 0.02278 Eigenvalues --- 0.02292 0.02292 0.02426 0.04379 0.05032 Eigenvalues --- 0.05082 0.07308 0.07381 0.09051 0.12326 Eigenvalues --- 0.12392 0.14516 0.14857 0.15936 0.15988 Eigenvalues --- 0.15991 0.15992 0.15994 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16067 Eigenvalues --- 0.18556 0.21857 0.21994 0.21999 0.21999 Eigenvalues --- 0.22044 0.22971 0.23426 0.24697 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.28280 0.28359 Eigenvalues --- 0.29314 0.31313 0.31712 0.34305 0.34376 Eigenvalues --- 0.34377 0.34413 0.34442 0.34577 0.34799 Eigenvalues --- 0.35085 0.35265 0.35574 0.35578 0.35599 Eigenvalues --- 0.35612 0.35673 0.35677 0.36358 0.37033 Eigenvalues --- 0.37472 0.38794 0.39068 0.39998 0.40074 Eigenvalues --- 0.44741 0.44962 0.45458 0.45547 0.47618 Eigenvalues --- 0.47666 0.49016 0.49144 1.00468 RFO step: Lambda=-3.45776230D+00 EMin=-3.45754808D+00 I= 1 Eig= -3.46D+00 Dot1= 1.63D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.63D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.94D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.34062491 RMS(Int)= 0.01674077 Iteration 2 RMS(Cart)= 0.13537908 RMS(Int)= 0.00195081 Iteration 3 RMS(Cart)= 0.00421792 RMS(Int)= 0.00083787 Iteration 4 RMS(Cart)= 0.00001089 RMS(Int)= 0.00083787 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00083787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84674 0.00004 0.00000 0.00069 0.00069 2.84743 R2 2.05539 -0.00000 0.00000 -0.00012 -0.00012 2.05527 R3 2.06700 -0.00003 0.00000 -0.00045 -0.00045 2.06654 R4 2.06697 0.00001 0.00000 0.00028 0.00028 2.06725 R5 2.91498 -0.00028 0.00000 -0.00561 -0.00561 2.90937 R6 2.28445 -0.00048 0.00000 -0.00604 -0.00604 2.27841 R7 2.89378 -0.00071 0.00000 -0.01244 -0.01244 2.88133 R8 2.06580 0.00063 0.00000 0.02428 0.02428 2.09008 R9 2.06603 -0.00039 0.00000 -0.01937 -0.01937 2.04666 R10 2.88720 -0.00887 0.00000 -0.14511 -0.14511 2.74209 R11 2.06167 0.00175 0.00000 0.01957 0.01957 2.08123 R12 2.06460 0.00046 0.00000 0.01763 0.01763 2.08223 R13 2.77660 -0.01140 0.00000 -0.11657 -0.11657 2.66003 R14 2.73700 -0.01043 0.00000 -0.10141 -0.10141 2.63559 R15 2.70351 -0.00452 0.00000 -0.04859 -0.04845 2.65507 R16 2.68718 -0.00194 0.00000 0.00934 0.00969 2.69687 R17 2.60649 -0.00008 0.00000 -0.00316 -0.00335 2.60314 R18 2.03324 0.00187 0.00000 0.03978 0.03978 2.07303 R19 2.63181 0.00239 0.00000 0.02258 0.02224 2.65405 R20 2.04541 0.00001 0.00000 0.00296 0.00296 2.04837 R21 2.62821 0.00134 0.00000 0.03183 0.03167 2.65988 R22 2.04670 -0.00000 0.00000 0.00134 0.00134 2.04804 R23 2.60980 0.00052 0.00000 0.02231 0.02250 2.63230 R24 2.04550 0.00002 0.00000 0.01194 0.01194 2.05744 R25 2.02674 0.00421 0.00000 0.22157 0.22157 2.24831 R26 2.69190 -0.00257 0.00000 -0.01592 -0.01570 2.67619 R27 2.69768 -0.00216 0.00000 0.00141 0.00175 2.69943 R28 2.61041 -0.00071 0.00000 -0.01161 -0.01172 2.59870 R29 2.01694 0.00486 0.00000 0.09271 0.09271 2.10966 R30 2.62604 0.00322 0.00000 0.03542 0.03509 2.66113 R31 2.04548 -0.00004 0.00000 0.00225 0.00225 2.04773 R32 2.63628 0.00112 0.00000 0.02859 0.02837 2.66465 R33 2.04689 -0.00001 0.00000 0.00129 0.00129 2.04818 R34 2.60250 0.00104 0.00000 0.03289 0.03300 2.63549 R35 2.04557 0.00001 0.00000 0.01171 0.01171 2.05728 R36 2.02596 0.00416 0.00000 0.21984 0.21984 2.24580 A1 1.91723 -0.00005 0.00000 -0.00111 -0.00111 1.91612 A2 1.92712 0.00002 0.00000 -0.00130 -0.00130 1.92581 A3 1.92580 0.00002 0.00000 0.00223 0.00223 1.92803 A4 1.91291 0.00002 0.00000 0.00073 0.00073 1.91365 A5 1.91291 0.00002 0.00000 0.00006 0.00006 1.91297 A6 1.86725 -0.00003 0.00000 -0.00058 -0.00058 1.86668 A7 2.02832 -0.00027 0.00000 -0.00427 -0.00427 2.02405 A8 2.14327 0.00005 0.00000 0.00161 0.00160 2.14488 A9 2.11159 0.00022 0.00000 0.00268 0.00267 2.11426 A10 1.89893 0.00133 0.00000 0.02047 0.02049 1.91941 A11 1.86188 0.00028 0.00000 0.01221 0.01231 1.87419 A12 1.85767 -0.00005 0.00000 -0.00647 -0.00643 1.85124 A13 1.98136 -0.00080 0.00000 -0.01594 -0.01614 1.96522 A14 1.98070 -0.00045 0.00000 -0.00479 -0.00486 1.97585 A15 1.87577 -0.00023 0.00000 -0.00404 -0.00415 1.87163 A16 2.30311 -0.01533 0.00000 -0.25163 -0.24846 2.05465 A17 1.83070 0.00637 0.00000 0.10883 0.10898 1.93968 A18 1.82094 0.00532 0.00000 0.08546 0.08292 1.90385 A19 1.83443 0.00436 0.00000 0.06725 0.07151 1.90594 A20 1.81923 0.00348 0.00000 0.05915 0.06019 1.87942 A21 1.80152 -0.00238 0.00000 -0.03942 -0.04599 1.75552 A22 1.95991 0.00977 0.00000 0.04360 0.04360 2.00351 A23 2.15873 -0.00196 0.00000 -0.14559 -0.14559 2.01313 A24 2.16455 -0.00781 0.00000 0.10200 0.10200 2.26654 A25 2.11103 0.00226 0.00000 -0.07642 -0.07672 2.03431 A26 2.17140 -0.00920 0.00000 -0.00524 -0.00556 2.16584 A27 2.00066 0.00692 0.00000 0.08141 0.08188 2.08254 A28 2.13786 -0.00351 0.00000 -0.03085 -0.03089 2.10697 A29 2.12408 -0.00045 0.00000 -0.01857 -0.01857 2.10551 A30 2.02081 0.00395 0.00000 0.04962 0.04963 2.07044 A31 2.10455 -0.00041 0.00000 -0.00552 -0.00605 2.09850 A32 2.07843 0.00032 0.00000 0.00421 0.00448 2.08290 A33 2.10018 0.00009 0.00000 0.00128 0.00155 2.10173 A34 2.07615 0.00157 0.00000 0.01868 0.01819 2.09434 A35 2.10431 -0.00091 0.00000 -0.01302 -0.01277 2.09154 A36 2.10243 -0.00067 0.00000 -0.00568 -0.00544 2.09699 A37 2.10440 -0.00141 0.00000 -0.00801 -0.00798 2.09642 A38 2.09966 0.00050 0.00000 0.00642 0.00637 2.10603 A39 2.07869 0.00091 0.00000 0.00132 0.00128 2.07997 A40 2.14094 -0.00317 0.00000 -0.05581 -0.05528 2.08566 A41 2.12295 -0.00260 0.00000 -0.00300 -0.00329 2.11965 A42 2.01540 0.00570 0.00000 0.05739 0.05701 2.07241 A43 2.11016 -0.00076 0.00000 -0.12110 -0.12140 1.98876 A44 2.17177 -0.00670 0.00000 0.02988 0.02956 2.20133 A45 2.00123 0.00745 0.00000 0.09115 0.09172 2.09294 A46 2.14371 -0.00412 0.00000 -0.04202 -0.04192 2.10179 A47 2.10270 0.00017 0.00000 -0.00699 -0.00704 2.09566 A48 2.03613 0.00392 0.00000 0.04906 0.04900 2.08513 A49 2.09899 -0.00040 0.00000 -0.00493 -0.00538 2.09361 A50 2.08341 0.00023 0.00000 0.00256 0.00278 2.08619 A51 2.10076 0.00017 0.00000 0.00237 0.00259 2.10335 A52 2.07843 0.00195 0.00000 0.02479 0.02423 2.10265 A53 2.10479 -0.00110 0.00000 -0.01631 -0.01603 2.08876 A54 2.09966 -0.00086 0.00000 -0.00849 -0.00822 2.09144 A55 2.10571 -0.00136 0.00000 -0.00756 -0.00769 2.09802 A56 2.09678 0.00046 0.00000 0.00623 0.00626 2.10304 A57 2.08020 0.00089 0.00000 0.00103 0.00107 2.08128 A58 2.13648 -0.00353 0.00000 -0.06146 -0.06102 2.07546 A59 2.12056 -0.00214 0.00000 -0.00124 -0.00148 2.11908 A60 2.02241 0.00561 0.00000 0.06145 0.06112 2.08353 D1 -3.13627 -0.00010 0.00000 -0.00196 -0.00196 -3.13823 D2 0.00240 0.00011 0.00000 0.00284 0.00284 0.00524 D3 -1.02453 -0.00010 0.00000 -0.00261 -0.00261 -1.02714 D4 2.11413 0.00010 0.00000 0.00219 0.00219 2.11633 D5 1.03604 -0.00011 0.00000 -0.00275 -0.00275 1.03329 D6 -2.10848 0.00010 0.00000 0.00205 0.00205 -2.10643 D7 3.13792 -0.00003 0.00000 0.00024 0.00015 3.13807 D8 -1.00151 -0.00006 0.00000 0.00016 0.00027 -1.00124 D9 0.99745 -0.00021 0.00000 -0.00182 -0.00183 0.99562 D10 -0.00080 -0.00023 0.00000 -0.00447 -0.00456 -0.00536 D11 2.14296 -0.00026 0.00000 -0.00454 -0.00444 2.13852 D12 -2.14127 -0.00041 0.00000 -0.00653 -0.00654 -2.14781 D13 3.11821 -0.00137 0.00000 -0.01547 -0.01487 3.10334 D14 -0.94856 -0.00108 0.00000 -0.01226 -0.01510 -0.96367 D15 0.93970 0.00052 0.00000 0.01448 0.01659 0.95629 D16 1.04809 -0.00212 0.00000 -0.03481 -0.03407 1.01402 D17 -3.01868 -0.00183 0.00000 -0.03160 -0.03431 -3.05299 D18 -1.13041 -0.00024 0.00000 -0.00486 -0.00262 -1.13303 D19 -1.10054 -0.00081 0.00000 -0.01270 -0.01210 -1.11264 D20 1.11587 -0.00052 0.00000 -0.00949 -0.01234 1.10353 D21 3.00414 0.00107 0.00000 0.01724 0.01935 3.02349 D22 3.12380 -0.00010 0.00000 0.00004 -0.00023 3.12357 D23 -0.01770 -0.00013 0.00000 -0.00156 -0.00173 -0.01943 D24 0.90871 -0.00107 0.00000 -0.01754 -0.01751 0.89121 D25 -2.23279 -0.00111 0.00000 -0.01914 -0.01900 -2.25179 D26 -0.98026 -0.00129 0.00000 -0.02006 -0.01998 -1.00023 D27 2.16143 -0.00133 0.00000 -0.02166 -0.02147 2.13995 D28 0.25920 0.00465 0.00000 0.00335 0.00374 0.26294 D29 -2.86631 0.00594 0.00000 0.02248 0.02194 -2.84437 D30 -2.88248 0.00469 0.00000 0.00495 0.00549 -2.87700 D31 0.27519 0.00598 0.00000 0.02407 0.02369 0.29887 D32 0.25067 0.00555 0.00000 0.01433 0.01461 0.26528 D33 -2.88256 0.00646 0.00000 0.02573 0.02543 -2.85713 D34 -2.89082 0.00551 0.00000 0.01255 0.01285 -2.87797 D35 0.25914 0.00642 0.00000 0.02395 0.02366 0.28280 D36 3.11327 0.00060 0.00000 0.01894 0.01873 3.13201 D37 0.00462 0.00100 0.00000 0.01065 0.01067 0.01529 D38 -0.04291 -0.00071 0.00000 0.00099 0.00077 -0.04214 D39 3.13162 -0.00031 0.00000 -0.00730 -0.00729 3.12432 D40 -3.09279 -0.00111 0.00000 -0.01643 -0.01680 -3.10959 D41 0.14788 -0.00061 0.00000 -0.00164 -0.00233 0.14555 D42 0.06398 0.00014 0.00000 0.00287 0.00320 0.06718 D43 -2.97854 0.00064 0.00000 0.01766 0.01767 -2.96087 D44 -0.00399 0.00064 0.00000 -0.00487 -0.00487 -0.00885 D45 -3.13746 0.00051 0.00000 -0.00164 -0.00160 -3.13907 D46 3.10649 0.00019 0.00000 0.00187 0.00187 3.10836 D47 -0.02699 0.00006 0.00000 0.00510 0.00513 -0.02186 D48 0.03334 -0.00013 0.00000 0.00169 0.00180 0.03514 D49 -3.13429 -0.00024 0.00000 0.00076 0.00078 -3.13351 D50 -3.11647 -0.00000 0.00000 -0.00156 -0.00149 -3.11796 D51 -0.00091 -0.00011 0.00000 -0.00250 -0.00250 -0.00342 D52 -0.01280 -0.00040 0.00000 0.00351 0.00350 -0.00930 D53 3.09692 -0.00046 0.00000 -0.00684 -0.00698 3.08994 D54 -3.12839 -0.00028 0.00000 0.00456 0.00464 -3.12375 D55 -0.01867 -0.00035 0.00000 -0.00579 -0.00585 -0.02452 D56 -0.03829 0.00060 0.00000 -0.00328 -0.00330 -0.04158 D57 3.00989 -0.00028 0.00000 -0.01996 -0.02034 2.98955 D58 3.13480 0.00067 0.00000 0.00686 0.00694 -3.14144 D59 -0.10021 -0.00021 0.00000 -0.00982 -0.01011 -0.11032 D60 3.10739 -0.00001 0.00000 0.01011 0.00975 3.11714 D61 0.00560 0.00073 0.00000 0.00735 0.00710 0.01270 D62 -0.04179 -0.00089 0.00000 -0.00040 -0.00053 -0.04233 D63 3.13960 -0.00016 0.00000 -0.00315 -0.00318 3.13642 D64 -3.08490 -0.00075 0.00000 -0.00932 -0.00973 -3.09462 D65 0.15337 -0.00030 0.00000 0.00351 0.00283 0.15621 D66 0.06459 0.00013 0.00000 0.00235 0.00260 0.06719 D67 -2.98032 0.00059 0.00000 0.01518 0.01516 -2.96516 D68 -0.00555 0.00089 0.00000 -0.00192 -0.00200 -0.00755 D69 -3.13906 0.00064 0.00000 -0.00084 -0.00084 -3.13989 D70 3.09767 0.00011 0.00000 -0.00037 -0.00055 3.09711 D71 -0.03585 -0.00014 0.00000 0.00071 0.00061 -0.03523 D72 0.03346 -0.00029 0.00000 -0.00109 -0.00104 0.03242 D73 -3.13494 -0.00042 0.00000 -0.00191 -0.00188 -3.13682 D74 -3.11629 -0.00003 0.00000 -0.00219 -0.00222 -3.11851 D75 -0.00151 -0.00017 0.00000 -0.00300 -0.00306 -0.00457 D76 -0.01103 -0.00042 0.00000 0.00450 0.00452 -0.00651 D77 3.09661 -0.00041 0.00000 -0.00584 -0.00594 3.09066 D78 -3.12590 -0.00028 0.00000 0.00544 0.00549 -3.12041 D79 -0.01826 -0.00027 0.00000 -0.00490 -0.00498 -0.02324 D80 -0.04040 0.00071 0.00000 -0.00242 -0.00239 -0.04279 D81 3.00959 -0.00010 0.00000 -0.01738 -0.01777 2.99182 D82 3.13483 0.00070 0.00000 0.00772 0.00784 -3.14052 D83 -0.09837 -0.00010 0.00000 -0.00724 -0.00754 -0.10590 Item Value Threshold Converged? Maximum Force 0.015333 0.000450 NO RMS Force 0.003034 0.000300 NO Maximum Displacement 1.920845 0.001800 NO RMS Displacement 0.467957 0.001200 NO Predicted change in Energy=-6.378833D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844254 -0.030648 0.010809 2 6 0 0.437213 -0.009361 1.461428 3 6 0 1.587754 0.005659 2.484318 4 6 0 1.024798 0.031495 3.901085 5 6 0 1.968309 -0.000758 5.003036 6 6 0 1.383489 0.048518 6.282479 7 6 0 0.003580 -0.206344 6.352652 8 6 0 -0.654150 -0.191351 7.562915 9 6 0 0.052124 0.069737 8.748464 10 6 0 1.428696 0.359081 8.698316 11 6 0 2.095191 0.376201 7.475282 12 1 0 3.215680 0.774666 7.439907 13 1 0 1.976766 0.610094 9.604951 14 1 0 -0.470445 0.072526 9.697928 15 1 0 -1.718722 -0.393390 7.591421 16 1 0 -0.567720 -0.444321 5.446899 17 6 0 3.311821 -0.077341 4.636589 18 6 0 3.554650 0.228155 3.275239 19 6 0 4.836767 0.221523 2.778022 20 6 0 5.918614 -0.081634 3.626994 21 6 0 5.695025 -0.417699 4.978057 22 6 0 4.397567 -0.445338 5.488811 23 1 0 4.209736 -0.876477 6.580229 24 1 0 6.526451 -0.698078 5.622504 25 1 0 6.927689 -0.081215 3.231392 26 1 0 5.006125 0.459036 1.734414 27 1 0 2.707380 0.511255 2.605688 28 1 0 0.335494 0.879294 4.039105 29 1 0 0.331851 -0.815625 4.028882 30 1 0 2.212911 -0.886148 2.291583 31 1 0 2.187954 0.875559 2.247629 32 8 0 -0.714422 -0.006027 1.818349 33 1 0 -0.041636 -0.036471 -0.620099 34 1 0 1.457610 0.843532 -0.224763 35 1 0 1.452820 -0.914231 -0.202807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506795 0.000000 3 C 2.583091 1.539570 0.000000 4 C 3.894960 2.509752 1.524735 0.000000 5 C 5.117297 3.858409 2.547313 1.451051 0.000000 6 C 6.295307 4.913382 3.803891 2.408316 1.407628 7 C 6.399733 4.914358 4.185518 2.666389 2.392465 8 C 7.700997 6.200995 5.554916 4.034541 3.669686 9 C 8.774063 7.297634 6.449945 4.944152 4.207727 10 C 8.715862 7.313778 6.226072 4.825336 3.751768 11 C 7.579494 6.250120 5.030360 3.746925 2.504037 12 H 7.839879 6.639036 5.272512 4.227946 2.845269 13 H 9.681978 8.310891 7.156820 5.811635 4.642287 14 H 9.776469 8.286765 7.501787 5.986720 5.291021 15 H 8.010376 6.509405 6.097092 4.618009 4.521958 16 H 5.631685 4.133166 3.691264 2.269813 2.612509 17 C 5.242986 4.283648 2.758906 2.404846 1.394694 18 C 4.250851 3.614518 2.131605 2.613524 2.356726 19 C 4.864280 4.598131 3.269395 3.978504 3.637052 20 C 6.231253 5.894121 4.479919 4.902791 4.183891 21 C 6.953657 6.338613 4.823655 4.813800 3.750050 22 C 6.542669 5.665184 4.138288 3.758167 2.516928 23 H 7.429615 6.417628 4.942615 4.259818 2.877223 24 H 8.013984 7.407274 5.893572 5.810658 4.652596 25 H 6.883523 6.727869 5.392641 5.941828 5.266938 26 H 4.531200 4.600965 3.528905 4.552826 4.485936 27 H 3.240107 2.595002 1.234472 2.176995 2.560403 28 H 4.161010 2.728457 2.179164 1.101341 2.090392 29 H 4.125974 2.693136 2.153480 1.101871 2.071468 30 H 2.794107 2.147328 1.106024 2.200950 2.862818 31 H 2.762264 2.113360 1.083046 2.190729 2.899732 32 O 2.386898 1.205681 2.396595 2.713684 4.164049 33 H 1.087603 2.136067 3.506293 4.645752 5.971667 34 H 1.093568 2.147528 2.838678 4.227216 5.320106 35 H 1.093940 2.149401 2.843422 4.233147 5.310458 6 7 8 9 10 6 C 0.000000 7 C 1.405001 0.000000 8 C 2.418476 1.377523 0.000000 9 C 2.802511 2.412155 1.404463 0.000000 10 C 2.436137 2.802285 2.435233 1.407546 0.000000 11 C 1.427122 2.444277 2.808678 2.426734 1.392954 12 H 2.285575 3.530168 3.990476 3.495330 2.224772 13 H 3.421427 3.890691 3.425484 2.174810 1.088749 14 H 3.886250 3.390182 2.159087 1.083774 2.165196 15 H 3.395928 2.129756 1.083949 2.165440 3.420186 16 H 2.179059 1.096998 2.132836 3.398352 3.899083 17 C 2.538357 3.729071 4.930041 5.249264 4.498250 18 C 3.713448 4.719042 6.022802 6.499921 5.826369 19 C 4.923036 6.026670 7.294919 7.652584 6.832551 20 C 5.256986 6.514015 7.661902 7.788972 6.787628 21 C 4.528600 5.858902 6.858918 6.804109 5.713604 22 C 3.155704 4.484469 5.466833 5.456511 4.445470 23 H 2.988635 4.265280 5.009237 4.783545 3.707705 24 H 5.238609 6.582003 7.455400 7.230358 6.046925 25 H 6.329622 7.596130 8.732611 8.816704 7.766597 26 H 5.828972 6.840783 8.150653 8.595963 7.829682 27 H 3.935175 4.676026 6.030559 6.706641 6.227223 28 H 2.611744 2.577067 3.813517 4.786830 4.813933 29 H 2.632752 2.424643 3.721734 4.810049 4.938281 30 H 4.181960 4.672854 6.040673 6.875612 6.573570 31 H 4.196567 4.774224 6.121121 6.889991 6.515718 32 O 4.932814 4.595167 5.747870 6.972792 7.215276 33 H 7.048672 6.974967 8.207367 9.369635 9.441991 34 H 6.556046 6.817539 8.135014 9.115534 8.936267 35 H 6.556724 6.750959 8.078881 9.113474 8.991768 11 12 13 14 15 11 C 0.000000 12 H 1.189756 0.000000 13 H 2.145744 2.499881 0.000000 14 H 3.408058 4.379403 2.507282 0.000000 15 H 3.892518 5.073030 4.326420 2.492517 0.000000 16 H 3.446547 4.446585 4.987543 4.283438 2.434415 17 C 3.121549 2.931511 5.190333 6.320217 5.842712 18 C 4.448854 4.214028 6.534588 7.581328 6.842821 19 C 5.440995 4.966595 7.411987 8.722029 8.156064 20 C 5.444033 4.751570 7.193930 8.814764 8.610620 21 C 4.452552 3.691828 6.024114 7.780136 7.860911 22 C 3.149909 2.586899 4.890482 6.456189 6.467818 23 H 2.615649 2.110324 4.042894 5.703047 6.033448 24 H 4.921679 4.053781 6.186342 8.133846 8.482473 25 H 6.447702 5.676543 8.100111 9.827110 9.688536 26 H 6.437233 5.988153 8.434761 9.672629 8.958501 27 H 4.909783 4.868001 7.037986 7.784017 6.728024 28 H 3.893192 4.457787 5.809034 5.772580 4.296333 29 H 4.050616 4.741370 5.985897 5.794012 4.132169 30 H 5.336490 5.501736 7.468591 7.935578 6.617314 31 H 5.252268 5.293973 7.365138 7.951031 6.740064 32 O 6.327789 6.903412 8.261553 7.883746 5.872566 33 H 8.382811 8.731080 10.442396 10.327508 8.388628 34 H 7.740518 7.864015 9.846182 10.137635 8.527122 35 H 7.812228 8.023162 9.939326 10.133962 8.430893 16 17 18 19 20 16 H 0.000000 17 C 3.980215 0.000000 18 C 4.707681 1.416180 0.000000 19 C 6.064217 2.422613 1.375170 0.000000 20 C 6.746563 2.795473 2.409985 1.408208 0.000000 21 C 6.280326 2.431483 2.810324 2.446501 1.410072 22 C 4.965464 1.428479 2.462520 2.825948 2.431508 23 H 4.929024 2.285302 3.545745 4.006938 3.503375 24 H 7.100879 3.419238 3.898610 3.433916 2.175208 25 H 7.824414 3.879316 3.387481 2.160822 1.083851 26 H 6.757688 3.403085 2.129373 1.083610 2.169520 27 H 4.439807 2.199171 1.116383 2.155906 3.421492 28 H 2.132987 3.182869 3.372008 4.720641 5.680180 29 H 1.719845 3.129631 3.470430 4.789008 5.649086 30 H 4.228846 2.713084 2.002377 2.889322 4.020299 31 H 4.423929 2.806817 1.828380 2.779441 4.091050 32 O 3.657868 4.915098 4.516896 5.638125 6.875615 33 H 6.103406 6.235392 5.308197 5.950849 7.318771 34 H 6.158594 5.283829 4.126292 4.563147 5.965947 35 H 6.018519 5.251288 4.221320 4.650417 5.941709 21 22 23 24 25 21 C 0.000000 22 C 1.394644 0.000000 23 H 2.232379 1.188425 0.000000 24 H 1.088665 2.147998 2.513212 0.000000 25 H 2.164144 3.410285 4.385706 2.501784 0.000000 26 H 3.429937 3.909442 5.089180 4.332153 2.495040 27 H 3.926463 3.476234 4.469882 5.014874 4.307381 28 H 5.593603 4.511844 4.954774 6.582036 6.710589 29 H 5.461036 4.335730 4.642312 6.397383 6.684341 30 H 4.422862 3.897346 4.730739 5.453167 4.874453 31 H 4.628964 4.139133 5.092019 5.717401 4.934399 32 O 7.157810 6.308544 6.905108 8.208579 7.772014 33 H 8.024586 7.562571 8.403838 9.085570 7.962881 34 H 6.827572 6.553585 7.539267 7.890516 6.536202 35 H 6.714477 6.425412 7.321993 7.728047 6.516274 26 27 28 29 30 26 H 0.000000 27 H 2.458876 0.000000 28 H 5.225228 2.795708 0.000000 29 H 5.360800 3.070705 1.694954 0.000000 30 H 3.149921 1.515222 3.113730 2.561556 0.000000 31 H 2.894645 0.728511 2.577015 3.078649 1.762432 32 O 5.740034 3.549114 2.611106 2.576158 3.093193 33 H 5.591882 4.273499 4.763301 4.728594 3.779262 34 H 4.071630 3.111878 4.409195 4.702514 3.145516 35 H 4.273718 3.390218 4.739090 4.378754 2.607778 31 32 33 34 35 31 H 0.000000 32 O 3.063537 0.000000 33 H 3.745228 2.529743 0.000000 34 H 2.578207 3.100610 1.782816 0.000000 35 H 3.122244 3.099492 1.782693 1.757907 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.216999 -2.129438 -0.016023 2 6 0 -2.712833 -2.218173 -0.009402 3 6 0 -1.958454 -0.876366 0.017788 4 6 0 -0.454104 -1.124696 0.026710 5 6 0 0.421203 0.032378 0.002940 6 6 0 1.796254 -0.266914 0.035740 7 6 0 2.156526 -1.596422 -0.241096 8 6 0 3.479215 -1.981205 -0.243321 9 6 0 4.489358 -1.042202 0.022017 10 6 0 4.149669 0.287830 0.333165 11 6 0 2.812922 0.678000 0.367707 12 1 0 2.543198 1.759472 0.783866 13 1 0 4.920927 1.012968 0.587544 14 1 0 5.528341 -1.350362 0.011198 15 1 0 3.732068 -3.012281 -0.462166 16 1 0 1.391195 -2.344251 -0.482811 17 6 0 -0.223730 1.267844 -0.050499 18 6 0 -1.602780 1.210585 0.266535 19 6 0 -2.361772 2.357214 0.282824 20 6 0 -1.765514 3.599322 -0.008201 21 6 0 -0.400886 3.673616 -0.355440 22 6 0 0.374295 2.515368 -0.406312 23 1 0 1.476782 2.570587 -0.846569 24 1 0 0.049105 4.627166 -0.626443 25 1 0 -2.366994 4.500772 0.010280 26 1 0 -3.415341 2.296865 0.528918 27 1 0 -2.073899 0.236167 0.540153 28 1 0 -0.164841 -1.780607 0.862808 29 1 0 -0.189172 -1.762477 -0.831874 30 1 0 -2.287899 -0.294163 -0.863004 31 1 0 -2.309811 -0.352723 0.898319 32 8 0 -2.118738 -3.267191 -0.026142 33 1 0 -4.644712 -3.129279 -0.032113 34 1 0 -4.570029 -1.592764 0.868986 35 1 0 -4.563236 -1.568010 -0.888733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4968711 0.3281375 0.2003560 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1219.3251758272 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.39D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 8.23D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.967526 -0.003729 -0.001688 -0.252739 Ang= -29.28 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) = -732.978943770 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 2.0032 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 -0.000368202 0.001270650 -0.000151312 2 6 -0.009851320 -0.008892010 -0.003689161 3 6 -0.151535497 -0.049322581 -0.055893864 4 6 -0.016949247 0.007409503 -0.023696436 5 6 0.007409467 0.001920328 0.002155450 6 6 0.009231448 0.002324931 0.019958535 7 6 -0.014917273 -0.003870237 0.007275766 8 6 0.000032148 -0.000123381 0.007308376 9 6 0.006901935 0.000858987 -0.006973384 10 6 -0.000166916 0.001211196 -0.004368896 11 6 0.034146903 0.017016943 0.003090712 12 1 -0.052595362 -0.020289949 0.000301312 13 1 -0.003738997 -0.000936502 -0.002763462 14 1 0.000871173 0.000011529 -0.000262231 15 1 0.001010538 0.000074235 0.001632794 16 1 0.003624082 0.002175476 0.016301725 17 6 0.018459140 -0.003250344 0.010176084 18 6 0.111481262 0.013087391 0.049959011 19 6 0.017857643 -0.006333873 0.012364320 20 6 -0.008157356 -0.000343077 -0.003286440 21 6 -0.010430001 -0.002097229 0.005142066 22 6 0.004869172 -0.020242974 0.035055668 23 1 0.008736841 0.020854139 -0.050350261 24 1 -0.002365265 0.001035029 -0.003945246 25 1 0.000895166 0.000458335 0.001509173 26 1 0.003553582 0.000966733 -0.000626405 27 1 0.190725604 -0.034395561 0.101694251 28 1 0.005663115 -0.001263192 -0.007146480 29 1 0.007754315 0.000878923 -0.012144768 30 1 -0.015224394 0.004183992 -0.006907418 31 1 -0.141078366 0.073503380 -0.091326700 32 8 -0.006329030 0.001585729 0.000689855 33 1 0.000319485 0.000296103 -0.000301812 34 1 0.000176312 0.000603812 -0.001050138 35 1 -0.000012103 -0.000366430 0.000269313 ------------------------------------------------------------------- Cartesian Forces: Max 0.190725604 RMS 0.036357020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.045265194 RMS 0.141422799 Search for a local minimum. Step number 3 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00231 0.00368 0.00450 0.00487 Eigenvalues --- 0.00681 0.00939 0.01221 0.01581 0.01644 Eigenvalues --- 0.01790 0.01801 0.01986 0.02008 0.02064 Eigenvalues --- 0.02124 0.02186 0.02194 0.02201 0.02210 Eigenvalues --- 0.02242 0.02258 0.02274 0.02285 0.02293 Eigenvalues --- 0.02293 0.03301 0.04237 0.05076 0.05153 Eigenvalues --- 0.07312 0.07378 0.09146 0.10206 0.12280 Eigenvalues --- 0.13238 0.13630 0.15716 0.15904 0.15980 Eigenvalues --- 0.15987 0.15994 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17004 Eigenvalues --- 0.18575 0.21878 0.21995 0.21999 0.22002 Eigenvalues --- 0.22060 0.22984 0.23515 0.24977 0.24997 Eigenvalues --- 0.24999 0.25000 0.26747 0.28306 0.29313 Eigenvalues --- 0.29793 0.31712 0.34304 0.34376 0.34377 Eigenvalues --- 0.34413 0.34427 0.34577 0.34799 0.35085 Eigenvalues --- 0.35265 0.35574 0.35578 0.35599 0.35612 Eigenvalues --- 0.35673 0.35677 0.36357 0.36846 0.37468 Eigenvalues --- 0.38661 0.38924 0.40155 0.40228 0.44770 Eigenvalues --- 0.44989 0.45442 0.45545 0.47608 0.47656 Eigenvalues --- 0.49012 0.49138 1.00467 4.64929 RFO step: Lambda=-1.05582051D-01 EMin= 5.02701799D-05 Quartic linear search produced a step of -0.85692. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.32652514 RMS(Int)= 0.01886834 Iteration 2 RMS(Cart)= 0.16310959 RMS(Int)= 0.00357708 Iteration 3 RMS(Cart)= 0.00805065 RMS(Int)= 0.00103663 Iteration 4 RMS(Cart)= 0.00001244 RMS(Int)= 0.00103662 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84743 0.00119 -0.00059 0.00106 0.00047 2.84790 R2 2.05527 -0.00009 0.00010 -0.00013 -0.00003 2.05524 R3 2.06654 0.00081 0.00039 -0.00035 0.00003 2.06658 R4 2.06725 0.00024 -0.00024 0.00033 0.00009 2.06734 R5 2.90937 0.01487 0.00481 -0.00315 0.00166 2.91103 R6 2.27841 0.00625 0.00518 -0.00480 0.00038 2.27878 R7 2.88133 0.02717 0.01066 -0.00867 0.00199 2.88332 R8 2.09008 -0.01078 -0.02080 0.02239 0.00159 2.09167 R9 2.04666 0.00081 0.01659 -0.01893 -0.00233 2.04433 R10 2.74209 0.36648 0.12435 -0.09255 0.03180 2.77389 R11 2.08123 -0.00541 -0.01677 0.02322 0.00645 2.08768 R12 2.08223 -0.00696 -0.01511 0.01641 0.00130 2.08353 R13 2.66003 0.04415 0.09989 -0.13918 -0.03929 2.62074 R14 2.63559 0.28354 0.08690 -0.07459 0.01230 2.64789 R15 2.65507 0.01802 0.04151 -0.05473 -0.01329 2.64178 R16 2.69687 -0.00649 -0.00830 0.00134 -0.00719 2.68968 R17 2.60314 0.00301 0.00287 -0.00309 -0.00007 2.60307 R18 2.07303 -0.01582 -0.03409 0.03955 0.00546 2.07848 R19 2.65405 -0.01046 -0.01906 0.02419 0.00535 2.65940 R20 2.04837 -0.00096 -0.00254 0.00251 -0.00002 2.04834 R21 2.65988 -0.01418 -0.02714 0.02910 0.00204 2.66192 R22 2.04804 -0.00065 -0.00115 0.00108 -0.00007 2.04797 R23 2.63230 -0.01018 -0.01928 0.01955 0.00013 2.63243 R24 2.05744 -0.00440 -0.01023 0.01003 -0.00020 2.05724 R25 2.24831 -0.05634 -0.18987 0.20559 0.01572 2.26404 R26 2.67619 -0.04339 0.01346 -0.02963 -0.01637 2.65982 R27 2.69943 0.04500 -0.00150 0.00261 0.00082 2.70025 R28 2.59870 0.02087 0.01004 -0.00922 0.00091 2.59960 R29 2.10966 -0.21446 -0.07945 0.06020 -0.01925 2.09041 R30 2.66113 -0.05907 -0.03007 0.02990 0.00011 2.66124 R31 2.04773 0.00137 -0.00193 0.00216 0.00023 2.04796 R32 2.66465 -0.06383 -0.02431 0.01774 -0.00637 2.65828 R33 2.04818 0.00028 -0.00111 0.00120 0.00009 2.04827 R34 2.63549 -0.02440 -0.02828 0.02763 -0.00072 2.63477 R35 2.05728 -0.00441 -0.01004 0.00979 -0.00025 2.05703 R36 2.24580 -0.05519 -0.18839 0.20397 0.01558 2.26138 A1 1.91612 0.00043 0.00095 -0.00139 -0.00044 1.91569 A2 1.92581 0.00123 0.00112 -0.00097 0.00015 1.92596 A3 1.92803 -0.00077 -0.00191 0.00239 0.00048 1.92851 A4 1.91365 -0.00087 -0.00063 0.00052 -0.00011 1.91353 A5 1.91297 0.00000 -0.00005 0.00031 0.00026 1.91323 A6 1.86668 -0.00004 0.00049 -0.00083 -0.00034 1.86634 A7 2.02405 -0.00052 0.00366 -0.00561 -0.00195 2.02210 A8 2.14488 -0.00110 -0.00137 0.00155 0.00017 2.14505 A9 2.11426 0.00162 -0.00229 0.00404 0.00174 2.11600 A10 1.91941 -0.05114 -0.01756 0.01143 -0.00613 1.91328 A11 1.87419 -0.00116 -0.01055 0.01684 0.00625 1.88043 A12 1.85124 -0.05764 0.00551 -0.03525 -0.02970 1.82154 A13 1.96522 0.02530 0.01383 -0.01115 0.00277 1.96799 A14 1.97585 0.05413 0.00416 0.01084 0.01483 1.99068 A15 1.87163 0.02468 0.00356 0.00621 0.00975 1.88138 A16 2.05465 0.82398 0.21291 -0.09491 0.11466 2.16931 A17 1.93968 -0.28516 -0.09339 0.08023 -0.01529 1.92439 A18 1.90385 -0.21647 -0.07106 0.04852 -0.01877 1.88509 A19 1.90594 -0.24356 -0.06128 0.04455 -0.02267 1.88327 A20 1.87942 -0.30098 -0.05158 -0.01847 -0.07042 1.80900 A21 1.75552 0.10766 0.03941 -0.05730 -0.01350 1.74202 A22 2.00351 -0.48551 -0.03736 -0.03317 -0.07070 1.93281 A23 2.01313 1.04527 0.12476 0.10998 0.23438 2.24751 A24 2.26654 -0.55982 -0.08740 -0.07686 -0.16432 2.10222 A25 2.03431 0.04377 0.06574 -0.05445 0.01130 2.04561 A26 2.16584 -0.02508 0.00477 -0.05553 -0.05068 2.11516 A27 2.08254 -0.01867 -0.07016 0.10862 0.03808 2.12062 A28 2.10697 0.00316 0.02647 -0.04894 -0.02236 2.08462 A29 2.10551 0.00434 0.01591 -0.02463 -0.00877 2.09675 A30 2.07044 -0.00751 -0.04253 0.07371 0.03114 2.10158 A31 2.09850 0.00037 0.00518 -0.00843 -0.00285 2.09564 A32 2.08290 0.00149 -0.00384 0.00708 0.00305 2.08595 A33 2.10173 -0.00186 -0.00133 0.00132 -0.00020 2.10153 A34 2.09434 0.00000 -0.01558 0.02762 0.01234 2.10668 A35 2.09154 0.00063 0.01094 -0.01842 -0.00764 2.08390 A36 2.09699 -0.00063 0.00466 -0.00928 -0.00478 2.09221 A37 2.09642 0.00197 0.00683 -0.01240 -0.00562 2.09080 A38 2.10603 -0.00277 -0.00546 0.00678 0.00136 2.10738 A39 2.07997 0.00082 -0.00109 0.00495 0.00389 2.08386 A40 2.08566 0.01322 0.04737 -0.06676 -0.01978 2.06588 A41 2.11965 -0.00827 0.00282 -0.02777 -0.02478 2.09487 A42 2.07241 -0.00484 -0.04885 0.09110 0.04243 2.11484 A43 1.98876 0.58474 0.10403 0.02345 0.12771 2.11647 A44 2.20133 -0.41640 -0.02533 -0.10730 -0.13236 2.06897 A45 2.09294 -0.16806 -0.07859 0.08359 0.00452 2.09746 A46 2.10179 0.08263 0.03592 -0.04152 -0.00572 2.09608 A47 2.09566 0.00147 0.00603 -0.00741 -0.00135 2.09431 A48 2.08513 -0.08423 -0.04199 0.04863 0.00668 2.09182 A49 2.09361 0.02374 0.00461 -0.00182 0.00316 2.09676 A50 2.08619 -0.00848 -0.00239 0.00233 -0.00024 2.08595 A51 2.10335 -0.01526 -0.00222 -0.00051 -0.00291 2.10044 A52 2.10265 -0.04374 -0.02076 0.02270 0.00242 2.10508 A53 2.08876 0.02345 0.01374 -0.01589 -0.00239 2.08637 A54 2.09144 0.02033 0.00704 -0.00685 -0.00005 2.09139 A55 2.09802 -0.00255 0.00659 -0.01404 -0.00733 2.09069 A56 2.10304 -0.00034 -0.00537 0.00766 0.00224 2.10528 A57 2.08128 0.00294 -0.00092 0.00573 0.00476 2.08604 A58 2.07546 0.10839 0.05229 -0.04872 0.00317 2.07863 A59 2.11908 -0.05414 0.00127 -0.03557 -0.03413 2.08495 A60 2.08353 -0.05366 -0.05238 0.08143 0.02928 2.11280 D1 -3.13823 0.00046 0.00168 -0.00493 -0.00324 -3.14147 D2 0.00524 -0.00057 -0.00243 0.00601 0.00358 0.00881 D3 -1.02714 0.00044 0.00224 -0.00580 -0.00357 -1.03071 D4 2.11633 -0.00059 -0.00188 0.00513 0.00325 2.11958 D5 1.03329 0.00067 0.00236 -0.00595 -0.00360 1.02969 D6 -2.10643 -0.00036 -0.00176 0.00498 0.00322 -2.10321 D7 3.13807 -0.00009 -0.00013 -0.00438 -0.00434 3.13374 D8 -1.00124 -0.00087 -0.00023 -0.00041 -0.00072 -1.00196 D9 0.99562 -0.00053 0.00157 -0.00232 -0.00084 0.99478 D10 -0.00536 0.00092 0.00391 -0.01511 -0.01103 -0.01639 D11 2.13852 0.00013 0.00381 -0.01115 -0.00742 2.13110 D12 -2.14781 0.00048 0.00561 -0.01305 -0.00754 -2.15535 D13 3.10334 -0.04441 0.01274 -0.07689 -0.06478 3.03857 D14 -0.96367 0.06106 0.01294 -0.02046 -0.00475 -0.96842 D15 0.95629 -0.07262 -0.01421 -0.02156 -0.03770 0.91859 D16 1.01402 -0.02443 0.02920 -0.09875 -0.07028 0.94374 D17 -3.05299 0.08104 0.02940 -0.04232 -0.01026 -3.06325 D18 -1.13303 -0.05264 0.00225 -0.04342 -0.04320 -1.17624 D19 -1.11264 -0.11739 0.01037 -0.10667 -0.09704 -1.20968 D20 1.10353 -0.01192 0.01057 -0.05024 -0.03701 1.06652 D21 3.02349 -0.14560 -0.01658 -0.05134 -0.06996 2.95353 D22 3.12357 -0.00727 0.00020 -0.01189 -0.00891 3.11466 D23 -0.01943 -0.04915 0.00148 -0.04725 -0.04650 -0.06593 D24 0.89121 -0.07662 0.01500 -0.08636 -0.06918 0.82203 D25 -2.25179 -0.11851 0.01628 -0.12172 -0.10677 -2.35856 D26 -1.00023 0.05176 0.01712 -0.03179 -0.01436 -1.01460 D27 2.13995 0.00987 0.01840 -0.06715 -0.05196 2.08800 D28 0.26294 -0.02020 -0.00320 0.04173 0.04167 0.30461 D29 -2.84437 -0.02054 -0.01880 0.08641 0.07080 -2.77357 D30 -2.87700 0.02752 -0.00470 0.08317 0.07528 -2.80172 D31 0.29887 0.02718 -0.02030 0.12785 0.10441 0.40329 D32 0.26528 0.07370 -0.01252 0.14328 0.13071 0.39600 D33 -2.85713 0.05682 -0.02179 0.15845 0.13712 -2.72001 D34 -2.87797 0.02457 -0.01101 0.10154 0.09007 -2.78790 D35 0.28280 0.00769 -0.02028 0.11671 0.09647 0.37927 D36 3.13201 0.00012 -0.01605 0.03928 0.02394 -3.12724 D37 0.01529 0.00078 -0.00915 0.03121 0.02255 0.03784 D38 -0.04214 0.00023 -0.00066 -0.00637 -0.00713 -0.04927 D39 3.12432 0.00089 0.00625 -0.01444 -0.00852 3.11581 D40 -3.10959 0.00063 0.01440 -0.04204 -0.02693 -3.13652 D41 0.14555 -0.00014 0.00200 -0.01241 -0.00993 0.13563 D42 0.06718 -0.00086 -0.00274 0.00690 0.00405 0.07122 D43 -2.96087 -0.00163 -0.01514 0.03653 0.02105 -2.93982 D44 -0.00885 0.00087 0.00417 0.00014 0.00442 -0.00443 D45 -3.13907 0.00049 0.00137 0.00345 0.00481 -3.13425 D46 3.10836 0.00039 -0.00160 0.00671 0.00525 3.11361 D47 -0.02186 0.00000 -0.00440 0.01002 0.00564 -0.01621 D48 0.03514 -0.00044 -0.00154 0.00182 0.00016 0.03530 D49 -3.13351 -0.00042 -0.00067 -0.00215 -0.00294 -3.13645 D50 -3.11796 -0.00003 0.00127 -0.00150 -0.00021 -3.11817 D51 -0.00342 -0.00001 0.00215 -0.00546 -0.00331 -0.00673 D52 -0.00930 -0.00059 -0.00300 0.00014 -0.00300 -0.01229 D53 3.08994 -0.00000 0.00598 -0.01825 -0.01226 3.07768 D54 -3.12375 -0.00063 -0.00397 0.00426 0.00016 -3.12360 D55 -0.02452 -0.00004 0.00501 -0.01413 -0.00910 -0.03362 D56 -0.04158 0.00048 0.00282 -0.00087 0.00207 -0.03951 D57 2.98955 0.00097 0.01743 -0.03712 -0.01957 2.96998 D58 -3.14144 -0.00001 -0.00594 0.01719 0.01126 -3.13018 D59 -0.11032 0.00048 0.00866 -0.01905 -0.01038 -0.12070 D60 3.11714 -0.00231 -0.00835 0.01275 0.00500 3.12214 D61 0.01270 0.00376 -0.00609 0.02107 0.01543 0.02814 D62 -0.04233 0.00972 0.00046 -0.00364 -0.00313 -0.04545 D63 3.13642 0.01579 0.00272 0.00468 0.00731 -3.13945 D64 -3.09462 0.01541 0.00834 -0.01730 -0.00811 -3.10273 D65 0.15621 0.01217 -0.00243 0.00805 0.00636 0.16256 D66 0.06719 -0.00961 -0.00223 -0.00054 -0.00304 0.06415 D67 -2.96516 -0.01284 -0.01299 0.02480 0.01143 -2.95373 D68 -0.00755 -0.00024 0.00171 0.00570 0.00757 0.00002 D69 -3.13989 0.00082 0.00072 0.00600 0.00673 -3.13316 D70 3.09711 -0.00448 0.00047 -0.00375 -0.00303 3.09409 D71 -0.03523 -0.00342 -0.00052 -0.00345 -0.00386 -0.03909 D72 0.03242 -0.00225 0.00089 -0.00643 -0.00561 0.02681 D73 -3.13682 -0.00012 0.00161 -0.00795 -0.00642 3.13994 D74 -3.11851 -0.00329 0.00190 -0.00673 -0.00476 -3.12327 D75 -0.00457 -0.00115 0.00262 -0.00824 -0.00556 -0.01013 D76 -0.00651 0.00029 -0.00388 0.00316 -0.00082 -0.00733 D77 3.09066 0.00175 0.00509 -0.01378 -0.00865 3.08201 D78 -3.12041 -0.00190 -0.00470 0.00482 0.00003 -3.12039 D79 -0.02324 -0.00044 0.00427 -0.01212 -0.00780 -0.03104 D80 -0.04279 0.00094 0.00205 0.00314 0.00528 -0.03751 D81 2.99182 0.00380 0.01523 -0.02893 -0.01349 2.97834 D82 -3.14052 -0.00042 -0.00672 0.01982 0.01308 -3.12744 D83 -0.10590 0.00244 0.00646 -0.01225 -0.00568 -0.11159 Item Value Threshold Converged? Maximum Force 1.045265 0.000450 NO RMS Force 0.141423 0.000300 NO Maximum Displacement 1.900920 0.001800 NO RMS Displacement 0.479842 0.001200 NO Predicted change in Energy=-1.639692D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082603 -0.050705 -0.043074 2 6 0 -0.023545 -0.070657 1.460094 3 6 0 1.303196 0.074512 2.229293 4 6 0 1.030869 0.047237 3.730336 5 6 0 2.076485 0.036837 4.760505 6 6 0 1.516233 0.046494 6.029104 7 6 0 0.168615 -0.309812 6.135344 8 6 0 -0.439036 -0.299358 7.371513 9 6 0 0.296174 0.062484 8.515634 10 6 0 1.643976 0.457869 8.409187 11 6 0 2.262921 0.478040 7.161384 12 1 0 3.344629 0.971459 7.013624 13 1 0 2.196041 0.794471 9.285013 14 1 0 -0.191529 0.062336 9.483433 15 1 0 -1.482033 -0.582008 7.456276 16 1 0 -0.393475 -0.616962 5.241217 17 6 0 3.467043 -0.023023 4.598815 18 6 0 4.080966 0.381271 3.398502 19 6 0 5.450151 0.333972 3.273956 20 6 0 6.242426 -0.118978 4.346500 21 6 0 5.645810 -0.557582 5.542531 22 6 0 4.257794 -0.536311 5.672611 23 1 0 3.717276 -1.054040 6.606323 24 1 0 6.254187 -0.959353 6.350841 25 1 0 7.320253 -0.153730 4.237316 26 1 0 5.913484 0.654936 2.348329 27 1 0 3.466145 0.780099 2.569890 28 1 0 0.296127 0.826908 4.000057 29 1 0 0.437539 -0.855050 3.952763 30 1 0 1.974472 -0.742045 1.901010 31 1 0 1.719080 1.007632 1.873421 32 8 0 -1.072238 -0.200594 2.041047 33 1 0 -0.906077 -0.159469 -0.482987 34 1 0 0.533689 0.886792 -0.380045 35 1 0 0.730978 -0.859798 -0.392058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507043 0.000000 3 C 2.582475 1.540449 0.000000 4 C 3.891969 2.505930 1.525790 0.000000 5 C 5.201692 3.913361 2.646966 1.467879 0.000000 6 C 6.239879 4.822914 3.805881 2.349450 1.386838 7 C 6.184446 4.685305 4.085610 2.579734 2.377040 8 C 7.437071 5.930414 5.442203 3.941943 3.641186 9 C 8.562121 7.064036 6.366500 4.841393 4.155859 10 C 8.610298 7.165881 6.201143 4.736683 3.698271 11 C 7.545699 6.167148 5.040777 3.670918 2.448191 12 H 7.841085 6.578169 5.278426 4.121608 2.749228 13 H 9.601778 8.179509 7.148335 5.724545 4.589060 14 H 9.531120 8.026199 7.406544 5.881548 5.239331 15 H 7.679233 6.192162 5.959016 4.537980 4.507018 16 H 5.335825 3.838254 3.525409 2.180064 2.599854 17 C 5.744766 4.694470 3.210355 2.587303 1.401205 18 C 5.293199 4.561653 3.029383 3.086225 2.447781 19 C 6.321490 5.780586 4.284376 4.452028 3.698613 20 C 7.564155 6.898991 5.377360 5.250487 4.189360 21 C 7.899695 7.003212 5.498672 4.994751 3.702024 22 C 7.094863 6.024284 4.578121 3.811300 2.432806 23 H 7.644083 6.437737 5.124432 4.086673 2.699861 24 H 8.932874 8.007441 6.524442 5.929867 4.579820 25 H 8.409276 7.851830 6.347380 6.312984 5.273248 26 H 6.341602 6.046798 4.648206 5.110692 4.574188 27 H 4.355016 3.759437 2.300480 2.795405 2.698589 28 H 4.142789 2.712789 2.171610 1.104754 2.090973 29 H 4.091414 2.653540 2.140980 1.102559 2.033237 30 H 2.799389 2.153425 1.106863 2.204492 2.965430 31 H 2.733329 2.090523 1.081812 2.200937 3.066828 32 O 2.387401 1.205880 2.398709 2.708907 4.167287 33 H 1.087585 2.135957 3.506009 4.641829 6.035596 34 H 1.093585 2.147866 2.839117 4.224603 5.433958 35 H 1.093989 2.150004 2.841100 4.231640 5.400301 6 7 8 9 10 6 C 0.000000 7 C 1.397968 0.000000 8 C 2.396821 1.377484 0.000000 9 C 2.769771 2.412604 1.407295 0.000000 10 C 2.418748 2.817159 2.447263 1.408627 0.000000 11 C 1.423318 2.461623 2.819410 2.423793 1.393022 12 H 2.273296 3.535548 4.007391 3.517861 2.259113 13 H 3.409186 3.905165 3.435342 2.176521 1.088645 14 H 3.853451 3.387905 2.156917 1.083738 2.163221 15 H 3.379561 2.131571 1.083937 2.167864 3.429478 16 H 2.169775 1.099886 2.154323 3.414538 3.916950 17 C 2.419962 3.650040 4.798090 5.040158 4.251325 18 C 3.689174 4.824354 6.056277 6.372701 5.572410 19 C 4.811361 6.041243 7.202333 7.356111 6.393193 20 C 5.019506 6.334632 7.336564 7.264470 6.163110 21 C 4.201794 5.514752 6.359026 6.151620 5.026285 22 C 2.825404 4.121505 5.000262 4.912817 3.912708 23 H 2.527637 3.656322 4.293017 4.073823 3.136043 24 H 4.854220 6.123931 6.802690 6.420934 5.243983 25 H 6.077602 7.400865 8.369645 8.227298 7.070975 26 H 5.766639 6.948074 8.154604 8.363063 7.416301 27 H 4.038130 4.977355 6.282614 6.776102 6.125481 28 H 2.492938 2.422363 3.629828 4.579824 4.625291 29 H 2.507499 2.265670 3.572817 4.656355 4.799891 30 H 4.227640 4.623584 5.995614 6.871478 6.626114 31 H 4.270203 4.722667 6.049355 6.858350 6.559277 32 O 4.760864 4.279592 5.368851 6.622842 6.954465 33 H 6.951067 6.706703 7.869616 9.081292 9.271172 34 H 6.538248 6.634412 7.901885 8.936946 8.869459 35 H 6.532175 6.574626 7.871217 8.965860 8.946045 11 12 13 14 15 11 C 0.000000 12 H 1.198077 0.000000 13 H 2.148115 2.551428 0.000000 14 H 3.404268 4.408046 2.505171 0.000000 15 H 3.903248 5.089781 4.332113 2.487960 0.000000 16 H 3.455794 4.431470 5.004999 4.301002 2.468333 17 C 2.875367 2.614437 4.923839 6.103435 5.742029 18 C 4.180184 3.736258 6.194731 7.441930 6.952727 19 C 5.029045 4.338747 6.850846 8.394042 8.147761 20 C 4.910852 4.086542 6.449537 8.235091 8.339807 21 C 3.890648 3.130098 5.266415 7.070328 7.380324 22 C 2.687912 2.214849 4.367064 5.888736 6.010754 23 H 2.184150 2.099382 3.592566 4.980242 5.289429 24 H 4.318944 3.554271 5.306016 7.239076 7.823904 25 H 5.875876 4.977903 7.255059 9.164894 9.382184 26 H 6.043459 5.335183 7.871240 9.409147 9.072752 27 H 4.756134 4.449512 6.834196 7.854351 7.086365 28 H 3.739516 4.289039 5.616181 5.557859 4.134290 29 H 3.924843 4.599584 5.852019 5.641421 4.004237 30 H 5.407712 5.563475 7.545427 7.926646 6.544771 31 H 5.342171 5.391234 7.429981 7.902929 6.628903 32 O 6.148307 6.753439 8.009172 7.498926 5.444090 33 H 8.299722 8.691759 10.293054 9.994464 7.971334 34 H 7.747934 7.910429 9.807409 9.924407 8.223651 35 H 7.822477 8.064044 9.926163 9.961258 8.159101 16 17 18 19 20 16 H 0.000000 17 C 3.958414 0.000000 18 C 4.940920 1.407519 0.000000 19 C 6.238778 2.411518 1.375651 0.000000 20 C 6.714439 2.788481 2.412646 1.408267 0.000000 21 C 6.047089 2.433800 2.815500 2.445319 1.406703 22 C 4.671927 1.428912 2.458617 2.816497 2.423119 23 H 4.353484 2.270616 3.533058 4.004260 3.515327 24 H 6.748326 3.422642 3.903392 3.433131 2.173419 25 H 7.792561 3.872337 3.388630 2.159444 1.083900 26 H 7.054378 3.392549 2.129760 1.083734 2.167910 27 H 4.897390 2.182096 1.106195 2.151980 3.416493 28 H 2.025040 3.337005 3.858170 5.228209 6.031020 29 H 1.551574 3.207420 3.887192 5.196233 5.864601 30 H 4.096316 3.165899 2.818092 3.888848 4.958233 31 H 4.294676 3.397852 2.880400 4.041807 5.276934 32 O 3.297752 5.213327 5.360668 6.659383 7.669817 33 H 5.765291 6.705782 6.342630 7.399982 8.627090 34 H 5.892325 5.849904 5.207317 6.150523 7.479404 35 H 5.749535 5.752831 5.208744 6.093877 7.306081 21 22 23 24 25 21 C 0.000000 22 C 1.394261 0.000000 23 H 2.257735 1.196670 0.000000 24 H 1.088535 2.150476 2.551500 0.000000 25 H 2.161120 3.403689 4.405019 2.500503 0.000000 26 H 3.427064 3.900158 5.086692 4.329216 2.490223 27 H 3.921342 3.462156 4.440711 5.009437 4.301918 28 H 5.737173 4.511165 4.694129 6.649466 7.096217 29 H 5.453617 4.201645 4.223464 6.292460 6.924202 30 H 5.174305 4.413713 5.027392 6.177717 5.863601 31 H 5.597452 4.823139 5.535669 6.669596 6.189499 32 O 7.584194 6.458344 6.671548 8.533847 8.675235 33 H 8.910252 8.043567 8.510815 9.930277 9.484398 34 H 7.955935 7.247677 7.919052 9.024255 8.274066 35 H 7.711437 7.023054 7.611376 8.716790 8.083822 26 27 28 29 30 26 H 0.000000 27 H 2.460533 0.000000 28 H 5.857686 3.478014 0.000000 29 H 5.902562 3.709245 1.688554 0.000000 30 H 4.203269 2.233699 3.111985 2.566052 0.000000 31 H 4.235913 1.894486 2.565158 3.071741 1.768433 32 O 7.044620 4.673152 2.601134 2.522379 3.097615 33 H 7.428730 5.414718 4.745094 4.686685 3.784230 34 H 6.036554 4.160865 4.386948 4.670812 3.151536 35 H 6.054958 4.352417 4.724907 4.354722 2.611188 31 32 33 34 35 31 H 0.000000 32 O 3.046205 0.000000 33 H 3.715674 2.529832 0.000000 34 H 2.549091 3.102112 1.782747 0.000000 35 H 3.097747 3.099377 1.782885 1.757738 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -5.033959 -0.097064 -0.008582 2 6 0 -3.679381 -0.757118 -0.033568 3 6 0 -2.469505 0.186711 0.101969 4 6 0 -1.179011 -0.626721 0.070518 5 6 0 0.167097 -0.041673 0.050957 6 6 0 1.134622 -1.035230 0.058769 7 6 0 0.727874 -2.326160 -0.291042 8 6 0 1.647616 -3.351566 -0.282071 9 6 0 2.985468 -3.095771 0.071765 10 6 0 3.392300 -1.804461 0.460655 11 6 0 2.466150 -0.764131 0.482292 12 1 0 2.735789 0.296113 0.970726 13 1 0 4.412734 -1.618412 0.791182 14 1 0 3.701018 -3.909696 0.070518 15 1 0 1.335129 -4.351662 -0.559704 16 1 0 -0.313123 -2.514574 -0.591999 17 6 0 0.536224 1.308408 -0.015404 18 6 0 -0.345698 2.327628 0.390199 19 6 0 0.049967 3.644050 0.336372 20 6 0 1.338382 3.976786 -0.124593 21 6 0 2.222612 2.975106 -0.564578 22 6 0 1.824907 1.639060 -0.536703 23 1 0 2.486342 0.787144 -1.055125 24 1 0 3.197503 3.236136 -0.972447 25 1 0 1.639529 5.017249 -0.164444 26 1 0 -0.633852 4.420691 0.658397 27 1 0 -1.341844 2.068193 0.795233 28 1 0 -1.199104 -1.406412 0.852924 29 1 0 -1.199146 -1.263208 -0.829546 30 1 0 -2.527638 0.929283 -0.716782 31 1 0 -2.639270 0.708552 1.034267 32 8 0 -3.532914 -1.947342 -0.160303 33 1 0 -5.811916 -0.850193 -0.110664 34 1 0 -5.173020 0.450384 0.927842 35 1 0 -5.119810 0.632024 -0.819676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4363382 0.3481449 0.1979982 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1208.5056805994 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.18D-06 NBF= 588 NBsUse= 584 1.00D-06 EigRej= 9.64D-07 NBFU= 584 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999026 0.002819 -0.000005 0.044044 Ang= 5.06 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.955776 0.008213 0.003381 0.293962 Ang= 34.21 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) = -733.175811881 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0044 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 -0.001230858 0.000714246 -0.000385634 2 6 0.005453748 -0.004211664 -0.003516579 3 6 -0.008832811 -0.011696777 -0.001774675 4 6 -0.007613582 0.005296791 -0.030122764 5 6 -0.001526390 0.001939543 -0.014410343 6 6 0.007382977 0.007053737 0.024872986 7 6 -0.020984666 -0.006226151 0.019483054 8 6 0.000391453 -0.000129593 0.005133312 9 6 0.007255566 0.001346523 -0.005719683 10 6 -0.000293897 0.001066152 -0.002312191 11 6 0.023112835 0.027127908 0.007227692 12 1 -0.056665424 -0.021700442 0.010879027 13 1 -0.004023733 -0.001449886 -0.002118885 14 1 0.000952353 0.000337867 -0.000044177 15 1 0.001074827 0.000078867 0.001909683 16 1 0.001742478 0.002242624 0.024672946 17 6 0.005126900 -0.008425177 0.003715944 18 6 -0.001150070 0.007918130 -0.013913268 19 6 0.007469197 -0.000412777 0.004158906 20 6 -0.008793275 0.000359896 0.001889264 21 6 -0.005637612 -0.000975187 -0.000698518 22 6 -0.002625726 -0.029728848 0.024251881 23 1 0.032055633 0.022362295 -0.048294148 24 1 -0.000959480 0.001592544 -0.004108312 25 1 -0.000532286 -0.000461769 0.000437122 26 1 0.001244556 -0.000264647 0.001602024 27 1 0.013617948 -0.006415227 0.015763895 28 1 0.008512722 -0.001814835 -0.008985986 29 1 0.008382111 0.001558941 -0.015152693 30 1 -0.004572507 0.006844172 0.002243138 31 1 0.005189868 0.006105414 0.000278548 32 8 -0.003328844 -0.000265165 0.003357357 33 1 0.000035092 0.000085671 -0.000437233 34 1 -0.000093581 0.000144158 -0.000308437 35 1 -0.000135521 0.000002669 0.000426748 ------------------------------------------------------------------- Cartesian Forces: Max 0.056665424 RMS 0.012333157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093072830 RMS 0.014994791 Search for a local minimum. Step number 4 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 DE= 2.82D-02 DEPred=-1.64D-01 R=-1.72D-01 Trust test=-1.72D-01 RLast= 7.15D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78370. Iteration 1 RMS(Cart)= 0.16780151 RMS(Int)= 0.00555910 Iteration 2 RMS(Cart)= 0.01020856 RMS(Int)= 0.00014236 Iteration 3 RMS(Cart)= 0.00004319 RMS(Int)= 0.00013858 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84790 0.00062 -0.00090 0.00000 -0.00090 2.84699 R2 2.05524 0.00014 0.00012 0.00000 0.00012 2.05536 R3 2.06658 0.00018 0.00033 0.00000 0.00033 2.06690 R4 2.06734 -0.00022 -0.00029 0.00000 -0.00029 2.06705 R5 2.91103 0.00016 0.00310 0.00000 0.00310 2.91412 R6 2.27878 0.00454 0.00444 0.00000 0.00444 2.28322 R7 2.88332 -0.00127 0.00819 0.00000 0.00819 2.89152 R8 2.09167 -0.00849 -0.02027 0.00000 -0.02027 2.07140 R9 2.04433 0.00717 0.01700 0.00000 0.01700 2.06133 R10 2.77389 0.03692 0.08880 0.00000 0.08880 2.86269 R11 2.08768 -0.00914 -0.02039 0.00000 -0.02039 2.06729 R12 2.08353 -0.00884 -0.01484 0.00000 -0.01484 2.06870 R13 2.62074 0.09307 0.12214 0.00000 0.12214 2.74289 R14 2.64789 0.04188 0.06983 0.00000 0.06983 2.71772 R15 2.64178 0.03351 0.04838 0.00000 0.04832 2.69010 R16 2.68968 0.00688 -0.00196 0.00000 -0.00208 2.68760 R17 2.60307 0.00302 0.00268 0.00000 0.00274 2.60581 R18 2.07848 -0.02157 -0.03545 0.00000 -0.03545 2.04303 R19 2.65940 -0.01401 -0.02162 0.00000 -0.02150 2.63790 R20 2.04834 -0.00091 -0.00230 0.00000 -0.00230 2.04604 R21 2.66192 -0.02026 -0.02642 0.00000 -0.02635 2.63557 R22 2.04797 -0.00047 -0.00100 0.00000 -0.00100 2.04697 R23 2.63243 -0.00838 -0.01773 0.00000 -0.01779 2.61464 R24 2.05724 -0.00419 -0.00920 0.00000 -0.00920 2.04804 R25 2.26404 -0.06144 -0.18597 0.00000 -0.18597 2.07807 R26 2.65982 0.01079 0.02513 0.00000 0.02510 2.68492 R27 2.70025 0.00286 -0.00201 0.00000 -0.00208 2.69817 R28 2.59960 0.00316 0.00847 0.00000 0.00850 2.60810 R29 2.09041 -0.02169 -0.05757 0.00000 -0.05757 2.03283 R30 2.66124 -0.01283 -0.02759 0.00000 -0.02752 2.63372 R31 2.04796 -0.00091 -0.00195 0.00000 -0.00195 2.04601 R32 2.65828 -0.01393 -0.01724 0.00000 -0.01720 2.64108 R33 2.04827 -0.00056 -0.00109 0.00000 -0.00109 2.04719 R34 2.63477 -0.01074 -0.02529 0.00000 -0.02532 2.60945 R35 2.05703 -0.00417 -0.00899 0.00000 -0.00899 2.04805 R36 2.26138 -0.06184 -0.18450 0.00000 -0.18450 2.07688 A1 1.91569 0.00063 0.00121 0.00000 0.00121 1.91690 A2 1.92596 0.00039 0.00091 0.00000 0.00091 1.92687 A3 1.92851 -0.00074 -0.00212 0.00000 -0.00212 1.92639 A4 1.91353 -0.00041 -0.00049 0.00000 -0.00049 1.91305 A5 1.91323 -0.00002 -0.00025 0.00000 -0.00025 1.91298 A6 1.86634 0.00013 0.00072 0.00000 0.00072 1.86706 A7 2.02210 0.00303 0.00488 0.00000 0.00488 2.02698 A8 2.14505 0.00001 -0.00139 0.00000 -0.00139 2.14366 A9 2.11600 -0.00303 -0.00346 0.00000 -0.00346 2.11254 A10 1.91328 -0.00127 -0.01125 0.00000 -0.01125 1.90203 A11 1.88043 -0.00078 -0.01454 0.00000 -0.01455 1.86588 A12 1.82154 0.00387 0.02832 0.00000 0.02831 1.84985 A13 1.96799 0.00118 0.01047 0.00000 0.01050 1.97849 A14 1.99068 -0.00233 -0.00782 0.00000 -0.00783 1.98285 A15 1.88138 -0.00042 -0.00439 0.00000 -0.00441 1.87696 A16 2.16931 0.00748 0.10486 0.00000 0.10465 2.27396 A17 1.92439 -0.00824 -0.07343 0.00000 -0.07366 1.85073 A18 1.88509 -0.01228 -0.05028 0.00000 -0.04969 1.83540 A19 1.88327 0.00188 -0.03827 0.00000 -0.03891 1.84436 A20 1.80900 0.00494 0.00802 0.00000 0.00804 1.81704 A21 1.74202 0.00687 0.04662 0.00000 0.04706 1.78908 A22 1.93281 0.05665 0.02124 0.00000 0.02128 1.95409 A23 2.24751 -0.05613 -0.06958 0.00000 -0.06954 2.17797 A24 2.10222 -0.00037 0.04884 0.00000 0.04888 2.15110 A25 2.04561 0.05685 0.05127 0.00000 0.05143 2.09704 A26 2.11516 -0.01459 0.04407 0.00000 0.04424 2.15941 A27 2.12062 -0.04234 -0.09401 0.00000 -0.09417 2.02645 A28 2.08462 0.01268 0.04173 0.00000 0.04170 2.12632 A29 2.09675 0.00621 0.02142 0.00000 0.02144 2.11818 A30 2.10158 -0.01892 -0.06330 0.00000 -0.06329 2.03830 A31 2.09564 0.00424 0.00698 0.00000 0.00714 2.10278 A32 2.08595 -0.00013 -0.00589 0.00000 -0.00598 2.07997 A33 2.10153 -0.00410 -0.00106 0.00000 -0.00114 2.10039 A34 2.10668 -0.00287 -0.02393 0.00000 -0.02375 2.08294 A35 2.08390 0.00232 0.01600 0.00000 0.01591 2.09980 A36 2.09221 0.00052 0.00801 0.00000 0.00792 2.10013 A37 2.09080 0.00386 0.01065 0.00000 0.01066 2.10147 A38 2.10738 -0.00430 -0.00605 0.00000 -0.00604 2.10135 A39 2.08386 0.00044 -0.00405 0.00000 -0.00404 2.07982 A40 2.06588 0.02436 0.05883 0.00000 0.05867 2.12455 A41 2.09487 -0.00793 0.02200 0.00000 0.02211 2.11698 A42 2.11484 -0.01640 -0.07793 0.00000 -0.07777 2.03707 A43 2.11647 -0.00244 -0.00494 0.00000 -0.00487 2.11160 A44 2.06897 0.02536 0.08057 0.00000 0.08063 2.14960 A45 2.09746 -0.02298 -0.07542 0.00000 -0.07554 2.02193 A46 2.09608 0.00776 0.03733 0.00000 0.03732 2.13339 A47 2.09431 -0.00210 0.00657 0.00000 0.00658 2.10090 A48 2.09182 -0.00574 -0.04364 0.00000 -0.04363 2.04819 A49 2.09676 0.00038 0.00174 0.00000 0.00183 2.09860 A50 2.08595 0.00164 -0.00199 0.00000 -0.00204 2.08391 A51 2.10044 -0.00201 0.00025 0.00000 0.00021 2.10065 A52 2.10508 -0.00106 -0.02089 0.00000 -0.02078 2.08429 A53 2.08637 0.00104 0.01444 0.00000 0.01439 2.10075 A54 2.09139 -0.00001 0.00648 0.00000 0.00642 2.09782 A55 2.09069 0.00290 0.01177 0.00000 0.01178 2.10247 A56 2.10528 -0.00323 -0.00666 0.00000 -0.00666 2.09863 A57 2.08604 0.00033 -0.00457 0.00000 -0.00457 2.08147 A58 2.07863 0.01290 0.04534 0.00000 0.04526 2.12389 A59 2.08495 -0.00129 0.02791 0.00000 0.02797 2.11292 A60 2.11280 -0.01171 -0.07085 0.00000 -0.07075 2.04206 D1 -3.14147 0.00010 0.00408 0.00000 0.00408 -3.13739 D2 0.00881 -0.00026 -0.00503 0.00000 -0.00503 0.00379 D3 -1.03071 0.00024 0.00484 0.00000 0.00484 -1.02587 D4 2.11958 -0.00011 -0.00427 0.00000 -0.00427 2.11531 D5 1.02969 0.00019 0.00497 0.00000 0.00497 1.03467 D6 -2.10321 -0.00017 -0.00414 0.00000 -0.00413 -2.10734 D7 3.13374 -0.00089 0.00328 0.00000 0.00330 3.13704 D8 -1.00196 -0.00072 0.00035 0.00000 0.00033 -1.00163 D9 0.99478 0.00029 0.00210 0.00000 0.00210 0.99688 D10 -0.01639 -0.00052 0.01222 0.00000 0.01224 -0.00415 D11 2.13110 -0.00035 0.00929 0.00000 0.00927 2.14037 D12 -2.15535 0.00065 0.01104 0.00000 0.01104 -2.14431 D13 3.03857 -0.00192 0.06242 0.00000 0.06241 3.10097 D14 -0.96842 -0.00088 0.01556 0.00000 0.01587 -0.95255 D15 0.91859 -0.00279 0.01655 0.00000 0.01627 0.93486 D16 0.94374 -0.00083 0.08178 0.00000 0.08176 1.02550 D17 -3.06325 0.00021 0.03493 0.00000 0.03522 -3.02802 D18 -1.17624 -0.00169 0.03591 0.00000 0.03562 -1.14062 D19 -1.20968 0.00064 0.08553 0.00000 0.08552 -1.12417 D20 1.06652 0.00168 0.03868 0.00000 0.03898 1.10550 D21 2.95353 -0.00023 0.03966 0.00000 0.03938 2.99291 D22 3.11466 -0.00298 0.00716 0.00000 0.00727 3.12193 D23 -0.06593 0.00182 0.03780 0.00000 0.03814 -0.02779 D24 0.82203 0.00016 0.06794 0.00000 0.06791 0.88993 D25 -2.35856 0.00496 0.09857 0.00000 0.09878 -2.25979 D26 -1.01460 -0.01004 0.02691 0.00000 0.02648 -0.98812 D27 2.08800 -0.00524 0.05755 0.00000 0.05735 2.14535 D28 0.30461 0.01414 -0.03559 0.00000 -0.03610 0.26851 D29 -2.77357 0.01700 -0.07268 0.00000 -0.07259 -2.84616 D30 -2.80172 0.01138 -0.06330 0.00000 -0.06339 -2.86511 D31 0.40329 0.01424 -0.10039 0.00000 -0.09987 0.30341 D32 0.39600 0.00986 -0.11389 0.00000 -0.11401 0.28198 D33 -2.72001 0.01289 -0.12739 0.00000 -0.12732 -2.84734 D34 -2.78790 0.01599 -0.08066 0.00000 -0.08072 -2.86862 D35 0.37927 0.01902 -0.09415 0.00000 -0.09403 0.28524 D36 -3.12724 0.00058 -0.03344 0.00000 -0.03351 3.12244 D37 0.03784 0.00267 -0.02604 0.00000 -0.02618 0.01166 D38 -0.04927 -0.00119 0.00498 0.00000 0.00518 -0.04410 D39 3.11581 0.00090 0.01239 0.00000 0.01250 3.12831 D40 -3.13652 0.00121 0.03427 0.00000 0.03435 -3.10217 D41 0.13563 0.00211 0.00961 0.00000 0.00996 0.14558 D42 0.07122 0.00054 -0.00568 0.00000 -0.00587 0.06536 D43 -2.93982 0.00143 -0.03035 0.00000 -0.03026 -2.97008 D44 -0.00443 0.00189 0.00035 0.00000 0.00032 -0.00411 D45 -3.13425 0.00144 -0.00252 0.00000 -0.00254 -3.13679 D46 3.11361 0.00014 -0.00558 0.00000 -0.00560 3.10801 D47 -0.01621 -0.00030 -0.00845 0.00000 -0.00846 -0.02467 D48 0.03530 0.00008 -0.00153 0.00000 -0.00157 0.03373 D49 -3.13645 -0.00072 0.00169 0.00000 0.00171 -3.13473 D50 -3.11817 0.00056 0.00133 0.00000 0.00129 -3.11688 D51 -0.00673 -0.00025 0.00456 0.00000 0.00457 -0.00216 D52 -0.01229 -0.00122 -0.00040 0.00000 -0.00035 -0.01264 D53 3.07768 -0.00116 0.01508 0.00000 0.01518 3.09285 D54 -3.12360 -0.00043 -0.00376 0.00000 -0.00376 -3.12736 D55 -0.03362 -0.00038 0.01172 0.00000 0.01176 -0.02187 D56 -0.03951 -0.00060 0.00096 0.00000 0.00094 -0.03857 D57 2.96998 -0.00079 0.03128 0.00000 0.03152 3.00149 D58 -3.13018 -0.00051 -0.01426 0.00000 -0.01432 3.13868 D59 -0.12070 -0.00071 0.01605 0.00000 0.01625 -0.10444 D60 3.12214 0.00000 -0.01155 0.00000 -0.01163 3.11051 D61 0.02814 0.00204 -0.01766 0.00000 -0.01772 0.01042 D62 -0.04545 -0.00237 0.00287 0.00000 0.00295 -0.04250 D63 -3.13945 -0.00034 -0.00324 0.00000 -0.00314 3.14060 D64 -3.10273 -0.00106 0.01398 0.00000 0.01389 -3.08884 D65 0.16256 0.00072 -0.00720 0.00000 -0.00705 0.15551 D66 0.06415 0.00163 0.00034 0.00000 0.00029 0.06444 D67 -2.95373 0.00341 -0.02084 0.00000 -0.02066 -2.97439 D68 0.00002 0.00195 -0.00436 0.00000 -0.00439 -0.00437 D69 -3.13316 0.00151 -0.00462 0.00000 -0.00463 -3.13779 D70 3.09409 0.00002 0.00280 0.00000 0.00282 3.09691 D71 -0.03909 -0.00042 0.00255 0.00000 0.00258 -0.03651 D72 0.02681 0.00025 0.00521 0.00000 0.00523 0.03203 D73 3.13994 -0.00079 0.00651 0.00000 0.00655 -3.13669 D74 -3.12327 0.00071 0.00546 0.00000 0.00546 -3.11781 D75 -0.01013 -0.00033 0.00676 0.00000 0.00678 -0.00335 D76 -0.00733 -0.00121 -0.00290 0.00000 -0.00284 -0.01017 D77 3.08201 -0.00139 0.01144 0.00000 0.01151 3.09352 D78 -3.12039 -0.00019 -0.00432 0.00000 -0.00429 -3.12468 D79 -0.03104 -0.00036 0.01002 0.00000 0.01006 -0.02098 D80 -0.03751 -0.00047 -0.00226 0.00000 -0.00229 -0.03981 D81 2.97834 -0.00148 0.02449 0.00000 0.02467 3.00300 D82 -3.12744 -0.00019 -0.01639 0.00000 -0.01644 3.13931 D83 -0.11159 -0.00120 0.01036 0.00000 0.01052 -0.10106 Item Value Threshold Converged? Maximum Force 0.093073 0.000450 NO RMS Force 0.014995 0.000300 NO Maximum Displacement 0.666178 0.001800 NO RMS Displacement 0.167083 0.001200 NO Predicted change in Energy=-2.008685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006413 -0.016413 -0.065782 2 6 0 -0.034510 -0.017459 1.440520 3 6 0 1.336447 0.020327 2.145564 4 6 0 1.117379 0.020593 3.659925 5 6 0 2.120652 0.003702 4.794822 6 6 0 1.472314 0.037144 6.093019 7 6 0 0.082064 -0.247481 6.205491 8 6 0 -0.564052 -0.247382 7.423684 9 6 0 0.138114 0.031014 8.597586 10 6 0 1.493881 0.349733 8.523767 11 6 0 2.141642 0.375448 7.301426 12 1 0 3.170209 0.764390 7.295092 13 1 0 2.044924 0.612824 9.419147 14 1 0 -0.370877 0.024107 9.553737 15 1 0 -1.622110 -0.474270 7.459943 16 1 0 -0.512041 -0.502223 5.338902 17 6 0 3.548038 -0.049692 4.627447 18 6 0 4.149264 0.247536 3.374907 19 6 0 5.517576 0.239361 3.194722 20 6 0 6.364062 -0.061975 4.260120 21 6 0 5.814064 -0.393215 5.501518 22 6 0 4.444669 -0.411105 5.678197 23 1 0 4.069802 -0.807193 6.632383 24 1 0 6.458350 -0.673126 6.326820 25 1 0 7.438551 -0.064528 4.122058 26 1 0 5.926833 0.476488 2.220798 27 1 0 3.541483 0.527411 2.532610 28 1 0 0.449297 0.861371 3.868537 29 1 0 0.477238 -0.845353 3.856749 30 1 0 1.902581 -0.847715 1.788477 31 1 0 1.839410 0.915243 1.776756 32 8 0 -1.061508 -0.045553 2.076370 33 1 0 -1.022227 -0.040137 -0.453774 34 1 0 0.507562 0.874875 -0.436920 35 1 0 0.548557 -0.882869 -0.436911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506564 0.000000 3 C 2.587407 1.542088 0.000000 4 C 3.891680 2.500810 1.530124 0.000000 5 C 5.305684 3.987042 2.762937 1.514871 0.000000 6 C 6.334061 4.890730 3.949828 2.458902 1.451474 7 C 6.276152 4.771943 4.257722 2.761095 2.491771 8 C 7.513747 6.010950 5.616236 4.130968 3.765846 9 C 8.664703 7.159311 6.562369 5.033841 4.288615 10 C 8.727273 7.255563 6.388643 4.889483 3.797053 11 C 7.683973 6.264202 5.230426 3.799416 2.534107 12 H 8.055002 6.719935 5.516697 4.240493 2.816304 13 H 9.724597 8.269207 7.331984 5.863421 4.664885 14 H 9.626506 8.120293 7.602367 6.078810 5.371723 15 H 7.710813 6.242003 6.102483 4.710608 4.619481 16 H 5.449980 3.957324 3.726576 2.397355 2.735518 17 C 5.887413 4.795018 3.325024 2.617087 1.438157 18 C 5.401635 4.616929 3.078124 3.053697 2.488147 19 C 6.419561 5.828279 4.316312 4.430125 3.762306 20 C 7.700549 6.992413 5.454817 5.281546 4.277469 21 C 8.063173 7.130127 5.610927 5.061774 3.781303 22 C 7.277445 6.178665 4.725111 3.915437 2.520609 23 H 7.880753 6.665170 5.318605 4.270543 2.798815 24 H 9.115360 8.152487 6.648132 6.009954 4.649810 25 H 8.542120 7.939741 6.414780 6.338614 5.360719 26 H 6.377681 6.032447 4.613609 5.040811 4.619105 27 H 4.431134 3.778527 2.295457 2.721026 2.722247 28 H 4.056728 2.627104 2.112587 1.093965 2.094523 29 H 4.038230 2.604890 2.101379 1.094707 2.074051 30 H 2.788118 2.136053 1.096137 2.207446 3.132183 31 H 2.769475 2.120038 1.090810 2.206366 3.165236 32 O 2.388072 1.208230 2.399857 2.694359 4.185516 33 H 1.087648 2.136458 3.510493 4.637254 6.117792 34 H 1.093759 2.148228 2.843682 4.229162 5.543656 35 H 1.093835 2.147941 2.847054 4.233659 5.534304 6 7 8 9 10 6 C 0.000000 7 C 1.423537 0.000000 8 C 2.449165 1.378934 0.000000 9 C 2.837778 2.408904 1.395918 0.000000 10 C 2.450860 2.779262 2.408697 1.394681 0.000000 11 C 1.422215 2.414742 2.779144 2.410973 1.383609 12 H 2.203795 3.427500 3.871036 3.380522 2.119353 13 H 3.423801 3.862710 3.395377 2.156245 1.083776 14 H 3.920981 3.389641 2.155957 1.083210 2.155039 15 H 3.421328 2.128213 1.082719 2.155906 3.394128 16 H 2.190268 1.081124 2.100943 3.365421 3.859134 17 C 2.542454 3.813440 4.976676 5.234128 4.422715 18 C 3.820792 4.979895 6.233207 6.588822 5.794157 19 C 4.980478 6.232699 7.423425 7.627120 6.678400 20 C 5.224800 6.578934 7.618482 7.588457 6.485896 21 C 4.402939 5.776906 6.663059 6.479353 5.324466 22 C 3.034452 4.397401 5.306677 5.221563 4.169328 23 H 2.784019 4.049392 4.734147 4.474683 3.398703 24 H 5.041795 6.391629 7.120287 6.752597 5.524379 25 H 6.284187 7.648011 8.658858 8.563636 7.408492 26 H 5.918602 7.110783 8.350185 8.623870 7.706786 27 H 4.147087 5.104713 6.432598 6.972321 6.333893 28 H 2.583454 2.612617 3.859440 4.811469 4.798343 29 H 2.601900 2.455647 3.763626 4.833070 4.923704 30 H 4.415562 4.815036 6.180633 7.088686 6.853105 31 H 4.419948 4.904475 6.246288 7.085194 6.779480 32 O 4.749796 4.289308 5.374194 6.631079 6.946596 33 H 7.006370 6.753389 7.893492 9.125709 9.331616 34 H 6.653769 6.749988 8.012297 9.081348 9.030089 35 H 6.658809 6.689009 7.964339 9.089872 9.094323 11 12 13 14 15 11 C 0.000000 12 H 1.099666 0.000000 13 H 2.133177 2.408495 0.000000 14 H 3.392506 4.264831 2.490140 0.000000 15 H 3.861733 4.952553 4.297371 2.489566 0.000000 16 H 3.415236 4.357746 4.942651 4.249915 2.394128 17 C 3.051042 2.814572 5.065438 6.295369 5.910477 18 C 4.411854 4.073516 6.410500 7.658951 7.107550 19 C 5.317938 4.753822 7.137384 8.669330 8.347245 20 C 5.222041 4.482703 6.762090 8.566749 8.613234 21 C 4.161394 3.398077 5.528684 7.405953 7.690168 22 C 2.925316 2.370736 4.560912 6.196669 6.323324 23 H 2.358826 1.928295 3.725941 5.380056 5.761385 24 H 4.547893 3.716971 5.540260 7.585345 8.161945 25 H 6.193481 5.382749 7.590070 9.513052 9.664623 26 H 6.336455 5.781896 8.179488 9.676662 9.237917 27 H 4.972349 4.782807 7.047792 8.053328 7.207265 28 H 3.858093 4.376534 5.780750 5.804756 4.355785 29 H 4.015769 4.654629 5.960218 5.825027 4.186642 30 H 5.652069 5.876102 7.770493 8.138055 6.687932 31 H 5.559199 5.678540 7.651132 8.133936 6.797902 32 O 6.143176 6.767459 7.999984 7.509516 5.429634 33 H 8.386054 8.846961 10.358974 10.028891 7.948286 34 H 7.924748 8.178380 9.978687 10.065221 8.289519 35 H 8.000196 8.328890 10.080580 10.073778 8.199942 16 17 18 19 20 16 H 0.000000 17 C 4.146709 0.000000 18 C 5.113431 1.420800 0.000000 19 C 6.442340 2.452617 1.380150 0.000000 20 C 6.974122 2.839906 2.405146 1.393705 0.000000 21 C 6.329134 2.452933 2.775715 2.410262 1.397600 22 C 4.969145 1.427809 2.413755 2.782424 2.411825 23 H 4.770680 2.205858 3.424896 3.874124 3.383283 24 H 7.042126 3.427309 3.859182 3.395251 2.157231 25 H 8.055073 3.923229 3.387481 2.154633 1.083326 26 H 7.220772 3.424542 2.131699 1.082704 2.154053 27 H 5.036515 2.172886 1.075729 2.103880 3.361341 28 H 2.223855 3.317858 3.782884 5.150570 5.999195 29 H 1.814715 3.264486 3.861392 5.198066 5.952402 30 H 4.307584 3.376999 2.960391 4.028330 5.160544 31 H 4.497490 3.460773 2.887100 3.999544 5.253049 32 O 3.339847 5.268389 5.378126 6.679538 7.740033 33 H 5.833431 6.834196 6.440953 7.493909 8.762336 34 H 6.024625 5.978890 5.309008 6.220365 7.565609 35 H 5.884707 5.944645 5.364035 6.256142 7.520377 21 22 23 24 25 21 C 0.000000 22 C 1.380861 0.000000 23 H 2.119595 1.099037 0.000000 24 H 1.083779 2.131731 2.411742 0.000000 25 H 2.156363 3.391904 4.266351 2.488405 0.000000 26 H 3.395913 3.865001 4.955651 4.296922 2.488530 27 H 3.850531 3.404596 4.343780 4.934109 4.250162 28 H 5.746420 4.566953 4.850877 6.671323 7.054873 29 H 5.602804 4.387113 4.540057 6.473377 7.009990 30 H 5.412295 4.667200 5.306779 6.432889 6.058543 31 H 5.602124 4.875224 5.614138 6.675373 6.149047 32 O 7.689343 6.589747 6.904179 8.660740 8.742780 33 H 9.073315 8.223481 8.759610 10.116134 9.618919 34 H 8.064245 7.385743 8.092832 9.140916 8.348973 35 H 7.951746 7.266141 7.898089 8.984303 8.302163 26 27 28 29 30 26 H 0.000000 27 H 2.406182 0.000000 28 H 5.732938 3.384943 0.000000 29 H 5.841377 3.609352 1.706993 0.000000 30 H 4.258523 2.265106 3.059356 2.511843 0.000000 31 H 4.134817 1.902310 2.512142 3.046568 1.764129 32 O 7.009300 4.660897 2.513345 2.485391 3.084181 33 H 7.463891 5.483434 4.654081 4.634369 3.772848 34 H 6.049022 4.259520 4.305872 4.625547 3.140985 35 H 6.151189 4.445734 4.646408 4.294416 2.605182 31 32 33 34 35 31 H 0.000000 32 O 3.070540 0.000000 33 H 3.751931 2.530455 0.000000 34 H 2.583758 3.102546 1.782635 0.000000 35 H 3.130469 3.099998 1.782651 1.758222 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -5.076706 -0.488299 -0.008312 2 6 0 -3.655962 -0.989521 -0.009562 3 6 0 -2.554911 0.089468 0.029222 4 6 0 -1.186684 -0.595540 0.029132 5 6 0 0.206500 -0.000890 0.012897 6 6 0 1.234326 -1.025233 0.045669 7 6 0 0.903113 -2.379895 -0.240068 8 6 0 1.855713 -3.376896 -0.240627 9 6 0 3.191014 -3.080542 0.038182 10 6 0 3.548043 -1.770812 0.357981 11 6 0 2.592020 -0.770963 0.384356 12 1 0 2.910004 0.206914 0.774111 13 1 0 4.571395 -1.530125 0.621400 14 1 0 3.938118 -3.864841 0.030756 15 1 0 1.556818 -4.392318 -0.468355 16 1 0 -0.106482 -2.670528 -0.495174 17 6 0 0.497351 1.406580 -0.039349 18 6 0 -0.502030 2.371563 0.258506 19 6 0 -0.241955 3.726969 0.251434 20 6 0 1.035912 4.194934 -0.049361 21 6 0 2.040862 3.282106 -0.381186 22 6 0 1.777121 1.926799 -0.400180 23 1 0 2.564668 1.270720 -0.796679 24 1 0 3.027154 3.633793 -0.660688 25 1 0 1.243396 5.258203 -0.051048 26 1 0 -1.037380 4.422029 0.489003 27 1 0 -1.492952 2.059876 0.538002 28 1 0 -1.199286 -1.295985 0.869356 29 1 0 -1.201443 -1.264408 -0.837344 30 1 0 -2.715338 0.739956 -0.838329 31 1 0 -2.746600 0.682304 0.924581 32 8 0 -3.376042 -2.164520 -0.038544 33 1 0 -5.764967 -1.330129 -0.032791 34 1 0 -5.267137 0.115726 0.883427 35 1 0 -5.253978 0.156016 -0.874284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4052140 0.3433240 0.1883110 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1190.9176037758 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.26D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 9.10D-07 NBFU= 583 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999906 0.000480 0.000051 0.013692 Ang= 1.57 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999536 -0.002325 0.000084 -0.030364 Ang= -3.49 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) = -733.206371552 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0045 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 -0.000160776 0.000190954 -0.000108215 2 6 0.000960537 -0.000816857 -0.000603568 3 6 0.001079368 -0.003464183 0.000855337 4 6 -0.001141566 0.003145412 -0.002398220 5 6 -0.001742048 0.000951409 -0.002947865 6 6 0.002152390 -0.000563242 0.003266744 7 6 -0.002650328 -0.002216836 0.002259483 8 6 0.000280524 -0.000143672 0.000860674 9 6 0.002350588 0.000332353 -0.001452811 10 6 -0.000692187 0.000203983 -0.000235272 11 6 0.010388110 0.010061902 0.002041299 12 1 -0.013993517 -0.004206438 -0.002064541 13 1 -0.001166492 0.000296716 -0.000472750 14 1 0.000145761 -0.000063524 -0.000041840 15 1 0.000284288 -0.000260637 0.000535784 16 1 0.001411018 0.000148440 0.002680793 17 6 0.001326847 -0.002156689 0.001336231 18 6 -0.000984061 0.002588401 -0.002726503 19 6 0.000792497 0.000835189 0.000819591 20 6 -0.002285431 -0.000144658 0.001681505 21 6 -0.000240973 -0.000175222 -0.000702037 22 6 -0.002449399 -0.010644596 0.010353547 23 1 0.003365881 0.004257833 -0.013730701 24 1 -0.000132639 -0.000296340 -0.001194507 25 1 -0.000124130 -0.000094227 0.000011492 26 1 0.000305445 0.000266549 0.000456305 27 1 0.000009507 0.000023586 0.001832250 28 1 0.000060643 -0.000800141 0.000217223 29 1 0.001135600 0.000333358 -0.002070916 30 1 0.001011024 0.001990473 0.000980532 31 1 0.001093566 0.000849736 0.000074656 32 8 -0.000361112 -0.000469943 0.000538654 33 1 -0.000002562 0.000020554 -0.000067535 34 1 -0.000020796 0.000005237 -0.000068388 35 1 -0.000005576 0.000015121 0.000083567 ------------------------------------------------------------------- Cartesian Forces: Max 0.013993517 RMS 0.003129585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016018993 RMS 0.003192210 Search for a local minimum. Step number 5 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 2 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00231 0.00368 0.00442 0.00471 Eigenvalues --- 0.00681 0.00921 0.01230 0.01564 0.01635 Eigenvalues --- 0.01798 0.01810 0.01976 0.01996 0.02053 Eigenvalues --- 0.02084 0.02170 0.02187 0.02193 0.02201 Eigenvalues --- 0.02242 0.02245 0.02270 0.02280 0.02292 Eigenvalues --- 0.02293 0.02405 0.04360 0.05023 0.05156 Eigenvalues --- 0.07309 0.07380 0.09085 0.12213 0.12364 Eigenvalues --- 0.14441 0.15059 0.15922 0.15962 0.15988 Eigenvalues --- 0.15990 0.15994 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16105 0.18551 Eigenvalues --- 0.21860 0.21979 0.21995 0.21999 0.22057 Eigenvalues --- 0.23024 0.23483 0.24878 0.24986 0.24999 Eigenvalues --- 0.25000 0.26066 0.28300 0.29132 0.29706 Eigenvalues --- 0.30505 0.31715 0.34305 0.34377 0.34377 Eigenvalues --- 0.34415 0.34576 0.34785 0.35085 0.35265 Eigenvalues --- 0.35574 0.35578 0.35599 0.35612 0.35673 Eigenvalues --- 0.35677 0.36275 0.36580 0.37380 0.38519 Eigenvalues --- 0.39029 0.39977 0.40092 0.44384 0.44943 Eigenvalues --- 0.45223 0.45533 0.47610 0.47660 0.49009 Eigenvalues --- 0.49119 0.50777 1.00481 4.95372 RFO step: Lambda=-2.48505455D-02 EMin= 1.23436625D-06 Quartic linear search produced a step of -0.01551. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.27374044 RMS(Int)= 0.02923953 Iteration 2 RMS(Cart)= 0.12619153 RMS(Int)= 0.00445377 Iteration 3 RMS(Cart)= 0.00787787 RMS(Int)= 0.00027511 Iteration 4 RMS(Cart)= 0.00002691 RMS(Int)= 0.00027485 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84699 0.00016 -0.00000 0.00041 0.00041 2.84740 R2 2.05536 0.00003 0.00000 0.00003 0.00003 2.05539 R3 2.06690 0.00002 0.00000 -0.00007 -0.00006 2.06684 R4 2.06705 -0.00004 -0.00000 -0.00004 -0.00004 2.06701 R5 2.91412 -0.00024 0.00001 -0.00105 -0.00104 2.91308 R6 2.28322 0.00060 0.00002 -0.00099 -0.00097 2.28225 R7 2.89152 -0.00115 0.00004 -0.00399 -0.00396 2.88756 R8 2.07140 -0.00137 -0.00009 -0.00147 -0.00156 2.06984 R9 2.06133 0.00118 0.00007 0.00182 0.00189 2.06323 R10 2.86269 -0.00048 0.00038 -0.02906 -0.02868 2.83402 R11 2.06729 -0.00061 -0.00009 0.00662 0.00653 2.07383 R12 2.06870 -0.00130 -0.00006 -0.00147 -0.00153 2.06717 R13 2.74289 0.00735 0.00052 -0.03987 -0.03935 2.70354 R14 2.71772 0.00001 0.00030 -0.04093 -0.04063 2.67709 R15 2.69010 0.00237 0.00021 -0.01506 -0.01479 2.67530 R16 2.68760 -0.00031 -0.00001 -0.01084 -0.01079 2.67681 R17 2.60581 0.00033 0.00001 0.00048 0.00047 2.60628 R18 2.04303 -0.00296 -0.00015 0.00170 0.00155 2.04458 R19 2.63790 -0.00139 -0.00009 0.00773 0.00757 2.64547 R20 2.04604 -0.00021 -0.00001 -0.00060 -0.00061 2.04543 R21 2.63557 -0.00332 -0.00011 0.00038 0.00021 2.63578 R22 2.04697 -0.00011 -0.00000 -0.00032 -0.00032 2.04665 R23 2.61464 -0.00163 -0.00008 -0.00093 -0.00099 2.61365 R24 2.04804 -0.00091 -0.00004 -0.00256 -0.00260 2.04544 R25 2.07807 -0.01456 -0.00080 -0.02339 -0.02418 2.05389 R26 2.68492 0.00017 0.00011 -0.01138 -0.01122 2.67370 R27 2.69817 -0.00137 -0.00001 -0.01214 -0.01208 2.68609 R28 2.60810 0.00002 0.00004 -0.00185 -0.00182 2.60629 R29 2.03283 -0.00143 -0.00025 0.01146 0.01121 2.04404 R30 2.63372 -0.00062 -0.00012 0.01084 0.01066 2.64438 R31 2.04601 -0.00024 -0.00001 -0.00077 -0.00078 2.04523 R32 2.64108 -0.00222 -0.00007 0.00021 0.00008 2.64116 R33 2.04719 -0.00012 -0.00000 -0.00035 -0.00035 2.04683 R34 2.60945 -0.00185 -0.00011 0.00040 0.00030 2.60975 R35 2.04805 -0.00091 -0.00004 -0.00260 -0.00264 2.04541 R36 2.07688 -0.01460 -0.00079 -0.02342 -0.02421 2.05266 A1 1.91690 0.00009 0.00001 0.00015 0.00015 1.91705 A2 1.92687 0.00010 0.00000 0.00111 0.00111 1.92798 A3 1.92639 -0.00014 -0.00001 -0.00111 -0.00112 1.92527 A4 1.91305 -0.00008 -0.00000 -0.00012 -0.00013 1.91292 A5 1.91298 0.00001 -0.00000 0.00007 0.00007 1.91305 A6 1.86706 0.00001 0.00000 -0.00010 -0.00010 1.86696 A7 2.02698 0.00047 0.00002 -0.00028 -0.00026 2.02672 A8 2.14366 0.00006 -0.00001 0.00017 0.00016 2.14382 A9 2.11254 -0.00053 -0.00001 0.00012 0.00010 2.11264 A10 1.90203 0.00066 -0.00005 0.00730 0.00725 1.90928 A11 1.86588 0.00007 -0.00006 -0.00175 -0.00180 1.86408 A12 1.84985 0.00083 0.00012 0.00669 0.00681 1.85666 A13 1.97849 -0.00032 0.00004 -0.00437 -0.00434 1.97416 A14 1.98285 -0.00085 -0.00003 -0.00360 -0.00368 1.97917 A15 1.87696 -0.00027 -0.00002 -0.00350 -0.00354 1.87342 A16 2.27396 -0.01014 0.00045 -0.06782 -0.06729 2.20667 A17 1.85073 0.00321 -0.00031 0.03198 0.03215 1.88288 A18 1.83540 0.00159 -0.00022 0.01521 0.01427 1.84967 A19 1.84436 0.00397 -0.00015 0.03029 0.03074 1.87510 A20 1.81704 0.00362 0.00003 0.00777 0.00725 1.82429 A21 1.78908 -0.00071 0.00019 -0.00922 -0.00939 1.77969 A22 1.95409 0.01602 0.00009 0.08512 0.08521 2.03930 A23 2.17797 -0.01231 -0.00030 0.01403 0.01373 2.19170 A24 2.15110 -0.00371 0.00021 -0.09913 -0.09893 2.05217 A25 2.09704 0.01014 0.00022 0.05299 0.05289 2.14994 A26 2.15941 -0.00730 0.00019 -0.08297 -0.08292 2.07648 A27 2.02645 -0.00287 -0.00040 0.02912 0.02854 2.05498 A28 2.12632 -0.00001 0.00018 -0.02091 -0.02090 2.10542 A29 2.11818 0.00040 0.00009 -0.00013 -0.00022 2.11796 A30 2.03830 -0.00041 -0.00027 0.02016 0.01973 2.05802 A31 2.10278 0.00025 0.00003 0.00017 0.00001 2.10279 A32 2.07997 0.00039 -0.00002 0.00212 0.00216 2.08213 A33 2.10039 -0.00064 -0.00000 -0.00220 -0.00214 2.09825 A34 2.08294 0.00046 -0.00011 0.01039 0.01008 2.09302 A35 2.09980 -0.00015 0.00007 -0.00495 -0.00479 2.09501 A36 2.10013 -0.00032 0.00004 -0.00559 -0.00546 2.09467 A37 2.10147 -0.00028 0.00005 -0.01082 -0.01092 2.09055 A38 2.10135 -0.00055 -0.00003 0.00037 0.00040 2.10175 A39 2.07982 0.00083 -0.00002 0.01076 0.01080 2.09061 A40 2.12455 0.00242 0.00025 -0.00833 -0.00811 2.11643 A41 2.11698 -0.00334 0.00009 -0.03678 -0.03670 2.08028 A42 2.03707 0.00085 -0.00034 0.04409 0.04378 2.08085 A43 2.11160 -0.00137 -0.00002 0.02917 0.02901 2.14061 A44 2.14960 0.00053 0.00034 -0.06456 -0.06431 2.08529 A45 2.02193 0.00083 -0.00032 0.03509 0.03461 2.05654 A46 2.13339 -0.00147 0.00016 -0.02469 -0.02483 2.10856 A47 2.10090 -0.00032 0.00003 -0.00006 -0.00024 2.10065 A48 2.04819 0.00175 -0.00019 0.02328 0.02284 2.07103 A49 2.09860 -0.00030 0.00001 -0.00041 -0.00062 2.09798 A50 2.08391 0.00057 -0.00001 0.00177 0.00182 2.08574 A51 2.10065 -0.00027 0.00000 -0.00126 -0.00119 2.09946 A52 2.08429 0.00114 -0.00009 0.01274 0.01240 2.09670 A53 2.10075 -0.00056 0.00006 -0.00622 -0.00605 2.09471 A54 2.09782 -0.00059 0.00003 -0.00671 -0.00655 2.09126 A55 2.10247 -0.00040 0.00005 -0.01054 -0.01072 2.09176 A56 2.09863 -0.00037 -0.00003 0.00050 0.00054 2.09917 A57 2.08147 0.00077 -0.00002 0.01049 0.01055 2.09202 A58 2.12389 0.00018 0.00020 -0.01246 -0.01235 2.11154 A59 2.11292 -0.00194 0.00012 -0.03041 -0.03027 2.08265 A60 2.04206 0.00168 -0.00030 0.04183 0.04154 2.08359 D1 -3.13739 -0.00006 0.00002 -0.00186 -0.00185 -3.13924 D2 0.00379 0.00003 -0.00002 0.00096 0.00094 0.00473 D3 -1.02587 -0.00003 0.00002 -0.00121 -0.00119 -1.02706 D4 2.11531 0.00006 -0.00002 0.00162 0.00160 2.11691 D5 1.03467 -0.00005 0.00002 -0.00134 -0.00132 1.03335 D6 -2.10734 0.00004 -0.00002 0.00149 0.00147 -2.10587 D7 3.13704 -0.00024 0.00001 -0.00408 -0.00405 3.13298 D8 -1.00163 -0.00020 0.00000 -0.00616 -0.00615 -1.00778 D9 0.99688 -0.00009 0.00001 -0.00783 -0.00784 0.98903 D10 -0.00415 -0.00032 0.00005 -0.00686 -0.00679 -0.01094 D11 2.14037 -0.00028 0.00004 -0.00893 -0.00889 2.13148 D12 -2.14431 -0.00017 0.00005 -0.01061 -0.01058 -2.15489 D13 3.10097 -0.00154 0.00027 -0.05346 -0.05305 3.04792 D14 -0.95255 -0.00113 0.00006 -0.03093 -0.03105 -0.98360 D15 0.93486 -0.00008 0.00008 -0.02306 -0.02294 0.91192 D16 1.02550 -0.00188 0.00035 -0.05349 -0.05299 0.97251 D17 -3.02802 -0.00147 0.00014 -0.03096 -0.03098 -3.05901 D18 -1.14062 -0.00042 0.00016 -0.02308 -0.02288 -1.16349 D19 -1.12417 -0.00058 0.00037 -0.04235 -0.04186 -1.16602 D20 1.10550 -0.00016 0.00016 -0.01982 -0.01985 1.08565 D21 2.99291 0.00089 0.00017 -0.01195 -0.01174 2.98116 D22 3.12193 -0.00046 0.00003 -0.01955 -0.01981 3.10212 D23 -0.02779 0.00010 0.00016 -0.01829 -0.01831 -0.04610 D24 0.88993 -0.00062 0.00029 -0.04288 -0.04253 0.84740 D25 -2.25979 -0.00006 0.00042 -0.04161 -0.04103 -2.30082 D26 -0.98812 -0.00260 0.00012 -0.04636 -0.04617 -1.03428 D27 2.14535 -0.00203 0.00025 -0.04509 -0.04467 2.10068 D28 0.26851 0.00678 -0.00014 0.26112 0.26122 0.52973 D29 -2.84616 0.00839 -0.00031 0.30057 0.29994 -2.54622 D30 -2.86511 0.00628 -0.00027 0.25928 0.25933 -2.60578 D31 0.30341 0.00789 -0.00044 0.29873 0.29804 0.60146 D32 0.28198 0.00698 -0.00049 0.28593 0.28573 0.56772 D33 -2.84734 0.00837 -0.00055 0.31674 0.31601 -2.53133 D34 -2.86862 0.00768 -0.00034 0.28822 0.28807 -2.58055 D35 0.28524 0.00908 -0.00040 0.31904 0.31834 0.60359 D36 3.12244 0.00057 -0.00014 0.00016 0.00153 3.12396 D37 0.01166 0.00134 -0.00011 0.03511 0.03602 0.04767 D38 -0.04410 -0.00101 0.00002 -0.03811 -0.03842 -0.08252 D39 3.12831 -0.00024 0.00005 -0.00316 -0.00393 3.12438 D40 -3.10217 -0.00093 0.00015 -0.03160 -0.03017 -3.13234 D41 0.14558 -0.00017 0.00004 -0.02249 -0.02167 0.12392 D42 0.06536 0.00043 -0.00002 0.00595 0.00597 0.07133 D43 -2.97008 0.00119 -0.00013 0.01507 0.01447 -2.95561 D44 -0.00411 0.00092 0.00000 0.03895 0.03906 0.03495 D45 -3.13679 0.00071 -0.00001 0.02786 0.02771 -3.10908 D46 3.10801 0.00020 -0.00002 0.00522 0.00543 3.11343 D47 -0.02467 -0.00001 -0.00004 -0.00587 -0.00593 -0.03060 D48 0.03373 -0.00002 -0.00001 -0.00654 -0.00688 0.02685 D49 -3.13473 -0.00037 0.00001 -0.01317 -0.01343 3.13503 D50 -3.11688 0.00020 0.00001 0.00470 0.00460 -3.11228 D51 -0.00216 -0.00016 0.00002 -0.00193 -0.00195 -0.00411 D52 -0.01264 -0.00064 -0.00000 -0.02537 -0.02560 -0.03824 D53 3.09285 -0.00076 0.00006 -0.01484 -0.01473 3.07812 D54 -3.12736 -0.00028 -0.00002 -0.01875 -0.01906 3.13677 D55 -0.02187 -0.00041 0.00005 -0.00823 -0.00819 -0.03006 D56 -0.03857 0.00032 0.00000 0.02625 0.02662 -0.01195 D57 3.00149 -0.00066 0.00013 0.01300 0.01345 3.01495 D58 3.13868 0.00047 -0.00006 0.01606 0.01603 -3.12847 D59 -0.10444 -0.00051 0.00007 0.00281 0.00287 -0.10157 D60 3.11051 0.00002 -0.00005 -0.01455 -0.01370 3.09681 D61 0.01042 0.00106 -0.00007 0.02783 0.02814 0.03856 D62 -0.04250 -0.00127 0.00001 -0.04389 -0.04416 -0.08666 D63 3.14060 -0.00023 -0.00002 -0.00151 -0.00232 3.13827 D64 -3.08884 -0.00084 0.00006 -0.02357 -0.02291 -3.11175 D65 0.15551 0.00001 -0.00003 -0.01367 -0.01348 0.14203 D66 0.06444 0.00051 0.00000 0.00578 0.00590 0.07035 D67 -2.97439 0.00135 -0.00009 0.01568 0.01534 -2.95905 D68 -0.00437 0.00115 -0.00002 0.04635 0.04622 0.04185 D69 -3.13779 0.00084 -0.00002 0.03294 0.03268 -3.10511 D70 3.09691 0.00009 0.00001 0.00470 0.00458 3.10149 D71 -0.03651 -0.00021 0.00001 -0.00871 -0.00896 -0.04547 D72 0.03203 -0.00015 0.00002 -0.00959 -0.00998 0.02205 D73 -3.13669 -0.00053 0.00003 -0.01731 -0.01758 3.12892 D74 -3.11781 0.00017 0.00002 0.00396 0.00368 -3.11413 D75 -0.00335 -0.00022 0.00003 -0.00376 -0.00391 -0.00726 D76 -0.01017 -0.00065 -0.00001 -0.02788 -0.02811 -0.03828 D77 3.09352 -0.00071 0.00005 -0.01387 -0.01384 3.07969 D78 -3.12468 -0.00027 -0.00002 -0.02018 -0.02054 3.13797 D79 -0.02098 -0.00033 0.00004 -0.00617 -0.00626 -0.02725 D80 -0.03981 0.00046 -0.00001 0.03048 0.03073 -0.00907 D81 3.00300 -0.00055 0.00010 0.01703 0.01726 3.02026 D82 3.13931 0.00055 -0.00007 0.01681 0.01673 -3.12714 D83 -0.10106 -0.00046 0.00004 0.00337 0.00326 -0.09780 Item Value Threshold Converged? Maximum Force 0.016019 0.000450 NO RMS Force 0.003192 0.000300 NO Maximum Displacement 1.416403 0.001800 NO RMS Displacement 0.370536 0.001200 NO Predicted change in Energy=-2.205468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166998 -0.034133 -0.202286 2 6 0 0.014314 -0.051543 1.296637 3 6 0 1.317534 0.056343 2.112918 4 6 0 0.985278 0.036205 3.604252 5 6 0 1.969251 0.006672 4.735628 6 6 0 1.431232 0.041961 6.060790 7 6 0 0.168655 -0.501765 6.399162 8 6 0 -0.290177 -0.457082 7.699018 9 6 0 0.467613 0.164510 8.698598 10 6 0 1.680868 0.771990 8.375438 11 6 0 2.151628 0.717784 7.076065 12 1 0 3.034237 1.292169 6.807052 13 1 0 2.244793 1.305413 9.129782 14 1 0 0.097556 0.200761 9.715810 15 1 0 -1.245194 -0.906270 7.939339 16 1 0 -0.437885 -1.015690 5.665272 17 6 0 3.377916 -0.060527 4.601215 18 6 0 4.070677 0.533338 3.519900 19 6 0 5.447596 0.489905 3.453828 20 6 0 6.178444 -0.189037 4.435190 21 6 0 5.514860 -0.849107 5.473151 22 6 0 4.137401 -0.792151 5.554283 23 1 0 3.621591 -1.398152 6.293595 24 1 0 6.074362 -1.422655 6.200858 25 1 0 7.259025 -0.231213 4.373925 26 1 0 5.957662 0.980414 2.634933 27 1 0 3.532775 1.096640 2.769338 28 1 0 0.279714 0.852834 3.803336 29 1 0 0.359833 -0.847368 3.761503 30 1 0 1.955206 -0.778620 1.803211 31 1 0 1.807574 0.977114 1.790279 32 8 0 -1.057773 -0.146363 1.844558 33 1 0 -0.809981 -0.113016 -0.673780 34 1 0 0.657264 0.888394 -0.526040 35 1 0 0.800377 -0.863880 -0.529053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506779 0.000000 3 C 2.586907 1.541538 0.000000 4 C 3.894131 2.505106 1.528030 0.000000 5 C 5.256688 3.956240 2.702926 1.499696 0.000000 6 C 6.389850 4.971273 3.949534 2.496695 1.430652 7 C 6.617990 5.124674 4.472504 2.961048 2.503598 8 C 7.925812 6.422434 5.835482 4.317085 3.755232 9 C 8.908174 7.418975 6.641178 5.122187 4.240868 10 C 8.747512 7.318814 6.313740 4.877442 3.730562 11 C 7.581459 6.209812 5.076026 3.725374 2.452873 12 H 7.688364 6.425743 5.148711 4.004199 2.660356 13 H 9.653968 8.256787 7.187236 5.807646 4.590342 14 H 9.921120 8.423364 7.701504 6.177886 5.323826 15 H 8.309088 6.814867 6.437497 4.965505 4.629242 16 H 5.979763 4.496558 4.104871 2.716556 2.775566 17 C 5.777916 4.715309 3.232716 2.593841 1.416658 18 C 5.423596 4.662517 3.128405 3.126331 2.484222 19 C 6.444106 5.870877 4.363877 4.487846 3.738370 20 C 7.593922 6.918520 5.392736 5.264045 4.224437 21 C 7.840560 6.952365 5.452389 4.979325 3.721242 22 C 7.033972 5.972930 4.529302 3.797983 2.451364 23 H 7.482728 6.308359 4.990219 4.029900 2.670397 24 H 8.821858 7.915524 6.444074 5.896559 4.587135 25 H 8.442594 7.873235 6.363659 6.326438 5.307459 26 H 6.527703 6.178945 4.759957 5.153224 4.611779 27 H 4.630081 3.983308 2.533850 2.882940 2.738417 28 H 4.104195 2.678036 2.137517 1.097423 2.107058 29 H 4.050945 2.613099 2.109909 1.093897 2.066043 30 H 2.788183 2.133616 1.095311 2.201919 3.035778 31 H 2.772080 2.125465 1.091813 2.202721 3.105314 32 O 2.387934 1.207717 2.398998 2.702575 4.188625 33 H 1.087666 2.136769 3.510084 4.641850 6.082775 34 H 1.093725 2.149190 2.844709 4.230027 5.493987 35 H 1.093812 2.147308 2.845044 4.234212 5.462691 6 7 8 9 10 6 C 0.000000 7 C 1.415710 0.000000 8 C 2.428186 1.379184 0.000000 9 C 2.810981 2.412613 1.399923 0.000000 10 C 2.439848 2.795515 2.419335 1.394795 0.000000 11 C 1.416506 2.424392 2.780430 2.403047 1.383085 12 H 2.165537 3.405309 3.860986 3.381881 2.135890 13 H 3.417149 3.877180 3.402874 2.155446 1.082399 14 H 3.893980 3.390981 2.156512 1.083040 2.151692 15 H 3.404606 2.129492 1.082396 2.157951 3.401261 16 H 2.183725 1.081945 2.114234 3.378441 3.876843 17 C 2.435250 3.704951 4.817525 5.030810 4.221115 18 C 3.696518 4.958564 6.120703 6.319574 5.417046 19 C 4.809167 6.125816 7.200033 7.239733 6.204036 20 C 5.023142 6.330288 7.250344 7.135491 6.056180 21 C 4.220822 5.436915 6.229497 6.075001 5.074517 22 C 2.876742 4.068057 4.931086 4.926384 4.054628 23 H 2.631691 3.568952 4.261778 4.263042 3.579104 24 H 4.870664 5.980362 6.609400 6.339829 5.371038 25 H 6.073163 7.378897 8.252134 8.061183 6.937893 26 H 5.753760 7.062497 8.169874 8.220363 7.161550 27 H 4.045056 5.200752 6.428900 6.739451 5.912978 28 H 2.660753 2.930117 4.149337 4.946988 4.782665 29 H 2.688033 2.667065 4.009846 5.040875 5.065161 30 H 4.367479 4.938742 6.317093 7.116796 6.758240 31 H 4.387870 5.110278 6.432004 7.083833 6.589571 32 O 4.899717 4.730207 5.912736 7.028606 7.141143 33 H 7.099400 7.150899 8.395970 9.463125 9.427402 34 H 6.685941 7.080233 8.388059 9.254940 8.960894 35 H 6.681658 6.966374 8.309991 9.290741 9.096224 11 12 13 14 15 11 C 0.000000 12 H 1.086869 0.000000 13 H 2.138164 2.453258 0.000000 14 H 3.384491 4.275060 2.484816 0.000000 15 H 3.862796 4.942543 4.299849 2.486834 0.000000 16 H 3.420650 4.322673 4.958539 4.263016 2.415595 17 C 2.869570 2.610290 4.863916 6.081785 5.764677 18 C 4.045130 3.529221 5.949851 7.367876 7.061331 19 C 4.902646 4.208568 6.568064 8.241296 8.176953 20 C 4.900183 4.207819 6.304458 8.063132 8.240381 21 C 4.041759 3.538057 5.357822 6.960572 7.196088 22 C 2.922160 2.670354 4.556966 5.884261 5.888450 23 H 2.692626 2.801151 4.153167 5.165936 5.161009 24 H 4.553604 4.120691 5.539544 7.121276 7.540880 25 H 5.855567 5.107801 7.079684 8.944774 9.246060 26 H 5.854786 5.103937 7.488263 9.224290 9.142069 27 H 4.538611 4.073070 6.492899 7.801077 7.319121 28 H 3.772672 4.099112 5.695384 5.951112 4.746189 29 H 4.080019 4.583168 6.083253 6.051540 4.475924 30 H 5.484596 5.521856 7.622709 8.186530 6.921771 31 H 5.303315 5.174163 7.359840 8.144994 7.118810 32 O 6.198037 6.590923 8.129519 7.963158 6.144830 33 H 8.337952 8.527332 10.365974 10.433870 8.660512 34 H 7.749466 7.719279 9.794338 10.280156 8.860180 35 H 7.884501 7.965997 10.004263 10.323984 8.712050 16 17 18 19 20 16 H 0.000000 17 C 4.074910 0.000000 18 C 5.227737 1.414862 0.000000 19 C 6.464997 2.429619 1.379188 0.000000 20 C 6.780285 2.808387 2.408789 1.399347 0.000000 21 C 5.958173 2.438988 2.794997 2.423869 1.397640 22 C 4.582087 1.421418 2.429010 2.787865 2.404573 23 H 4.125580 2.170892 3.409651 3.868247 3.384247 24 H 6.546894 3.418343 3.876622 3.405421 2.156439 25 H 7.843813 3.891504 3.388135 2.155891 1.083138 26 H 7.353258 3.406598 2.131609 1.082291 2.158074 27 H 5.349252 2.172277 1.081661 2.122073 3.380472 28 H 2.733703 3.327115 3.814946 5.192387 6.023267 29 H 2.070995 3.230025 3.966748 5.269564 5.894361 30 H 4.549571 3.220029 3.023818 4.065770 5.011054 31 H 4.901930 3.382903 2.882735 4.031691 5.240225 32 O 3.967095 5.223205 5.437809 6.731599 7.686093 33 H 6.413801 6.735488 6.467267 7.520500 8.657102 34 H 6.569416 5.881424 5.305383 6.240627 7.500539 35 H 6.318702 5.797304 5.388980 6.268391 7.350015 21 22 23 24 25 21 C 0.000000 22 C 1.381022 0.000000 23 H 2.135193 1.086223 0.000000 24 H 1.082385 2.137150 2.454646 0.000000 25 H 2.152255 3.384145 4.275256 2.482065 0.000000 26 H 3.405686 3.870134 4.949810 4.301648 2.487103 27 H 3.876234 3.418921 4.318827 4.958007 4.268821 28 H 5.752533 4.544616 4.736715 6.671124 7.086008 29 H 5.431763 4.181761 4.165804 6.239972 6.953673 30 H 5.113175 4.339665 4.829514 6.059829 5.919352 31 H 5.535575 4.767191 5.404850 6.589201 6.152528 32 O 7.540560 6.416302 6.577032 8.454207 8.693333 33 H 8.850434 7.982892 8.356717 9.816820 9.518516 34 H 7.912360 7.204575 7.779650 8.940752 8.297375 35 H 7.632367 6.938865 7.402245 8.568480 8.133487 26 27 28 29 30 26 H 0.000000 27 H 2.431389 0.000000 28 H 5.798322 3.422133 0.000000 29 H 5.995468 3.851119 1.702603 0.000000 30 H 4.450350 2.634146 3.077241 2.526825 0.000000 31 H 4.235172 1.987249 2.530256 3.051297 1.761978 32 O 7.149171 4.844936 2.573728 2.485094 3.078880 33 H 7.612106 5.672553 4.707957 4.645370 3.771573 34 H 6.172069 4.378521 4.345952 4.635122 3.144678 35 H 6.325331 4.710522 4.689114 4.313145 2.603912 31 32 33 34 35 31 H 0.000000 32 O 3.078208 0.000000 33 H 3.756536 2.530719 0.000000 34 H 2.587744 3.103516 1.782542 0.000000 35 H 3.127780 3.098642 1.782693 1.758111 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -5.124493 -0.486521 0.005442 2 6 0 -3.725350 -1.045193 -0.020404 3 6 0 -2.581819 -0.016718 0.084060 4 6 0 -1.239335 -0.745957 0.055376 5 6 0 0.118722 -0.110704 0.020406 6 6 0 1.245172 -0.992248 0.047895 7 6 0 1.220771 -2.297928 -0.498766 8 6 0 2.344698 -3.096402 -0.461676 9 6 0 3.517196 -2.643928 0.155007 10 6 0 3.542994 -1.390000 0.765296 11 6 0 2.422760 -0.580168 0.718690 12 1 0 2.409586 0.341042 1.295304 13 1 0 4.425975 -1.056329 1.295007 14 1 0 4.393718 -3.279354 0.185307 15 1 0 2.311024 -4.079640 -0.912997 16 1 0 0.345843 -2.678239 -1.009129 17 6 0 0.376261 1.280819 -0.044855 18 6 0 -0.470003 2.242667 0.555580 19 6 0 -0.155359 3.584830 0.513678 20 6 0 0.985590 4.019445 -0.170073 21 6 0 1.797850 3.097718 -0.836447 22 6 0 1.497607 1.750866 -0.781107 23 1 0 2.063606 1.053167 -1.391632 24 1 0 2.648364 3.437043 -1.413545 25 1 0 1.223426 5.075355 -0.210994 26 1 0 -0.800042 4.299145 1.009150 27 1 0 -1.336607 1.930415 1.122577 28 1 0 -1.237653 -1.480971 0.870291 29 1 0 -1.264522 -1.388469 -0.829584 30 1 0 -2.708613 0.683461 -0.748634 31 1 0 -2.752671 0.540965 1.007019 32 8 0 -3.493637 -2.226351 -0.119166 33 1 0 -5.846714 -1.296132 -0.071653 34 1 0 -5.296346 0.071681 0.930164 35 1 0 -5.268844 0.214207 -0.821944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4410477 0.3233640 0.1950070 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1196.9342229153 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.47D-06 NBF= 588 NBsUse= 584 1.00D-06 EigRej= 9.56D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999779 0.004045 0.000103 -0.020650 Ang= 2.41 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) = -733.217307087 A.U. after 15 cycles NFock= 15 Conv=0.76D-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 -0.000200738 0.000210453 -0.000192699 2 6 0.001440387 -0.000261438 -0.000959334 3 6 -0.000679942 -0.002531929 0.000152036 4 6 -0.002982694 0.005317775 0.000563293 5 6 -0.007750147 0.002207749 -0.008284502 6 6 -0.005428427 0.001454660 0.005911240 7 6 -0.002027803 -0.002333105 0.000420804 8 6 0.000153865 0.000946137 0.001351875 9 6 0.001257406 0.001248407 -0.002526813 10 6 -0.002871924 -0.000523158 0.000202192 11 6 0.004248684 0.003716599 0.001993917 12 1 -0.001249687 -0.004646051 0.001818744 13 1 -0.000385824 0.000202590 0.000118014 14 1 -0.000055648 -0.000345274 0.000008979 15 1 0.000314428 -0.000337224 0.000815789 16 1 0.001734579 0.000237456 -0.001390809 17 6 0.009918897 -0.005219033 -0.006084762 18 6 0.000573221 0.004194212 -0.002644267 19 6 0.001452010 -0.000777212 0.001261901 20 6 -0.002944149 -0.001479582 0.000700018 21 6 0.001596646 0.001003506 -0.003116993 22 6 0.000093565 -0.003145192 0.002843688 23 1 0.001669651 0.004603768 -0.000359227 24 1 0.000190790 -0.000207010 -0.000337186 25 1 0.000026961 0.000305977 -0.000127680 26 1 0.000768489 0.000356465 0.000583464 27 1 0.000847171 -0.001217145 0.002330324 28 1 0.000982950 -0.001598826 0.000834856 29 1 -0.002903612 -0.002127892 0.001346220 30 1 0.001805766 0.001726137 0.001431051 31 1 0.000647466 -0.000302095 0.000535819 32 8 -0.000250623 -0.000711901 0.000883229 33 1 0.000011528 0.000010695 -0.000061162 34 1 -0.000005505 0.000019550 -0.000027922 35 1 0.000002266 0.000001931 0.000005904 ------------------------------------------------------------------- Cartesian Forces: Max 0.009918897 RMS 0.002476061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014657903 RMS 0.002084290 Search for a local minimum. Step number 6 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.09D-02 DEPred=-2.21D-02 R= 4.96D-01 Trust test= 4.96D-01 RLast= 8.81D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00231 0.00365 0.00450 0.00487 Eigenvalues --- 0.00681 0.00881 0.01248 0.01576 0.01653 Eigenvalues --- 0.01797 0.01835 0.01992 0.02024 0.02070 Eigenvalues --- 0.02152 0.02186 0.02193 0.02202 0.02228 Eigenvalues --- 0.02243 0.02261 0.02275 0.02291 0.02292 Eigenvalues --- 0.02342 0.02685 0.04309 0.04952 0.05139 Eigenvalues --- 0.07224 0.07309 0.07381 0.09205 0.11718 Eigenvalues --- 0.12438 0.14189 0.15903 0.15947 0.15984 Eigenvalues --- 0.15990 0.15991 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16069 0.16375 Eigenvalues --- 0.21865 0.21978 0.21991 0.21999 0.22033 Eigenvalues --- 0.23177 0.23476 0.24847 0.24993 0.24999 Eigenvalues --- 0.25025 0.26288 0.27718 0.28313 0.29335 Eigenvalues --- 0.30126 0.31712 0.34305 0.34377 0.34377 Eigenvalues --- 0.34495 0.34577 0.34788 0.35085 0.35265 Eigenvalues --- 0.35574 0.35578 0.35599 0.35612 0.35673 Eigenvalues --- 0.35677 0.36214 0.36606 0.37345 0.38551 Eigenvalues --- 0.38975 0.40020 0.40133 0.42391 0.44761 Eigenvalues --- 0.44966 0.45498 0.45658 0.47612 0.47663 Eigenvalues --- 0.49016 0.49144 1.00470 4.86258 RFO step: Lambda=-4.57946444D-03 EMin= 4.44955454D-05 Quartic linear search produced a step of -0.09577. Iteration 1 RMS(Cart)= 0.11026527 RMS(Int)= 0.00434044 Iteration 2 RMS(Cart)= 0.00675187 RMS(Int)= 0.00019897 Iteration 3 RMS(Cart)= 0.00002371 RMS(Int)= 0.00019839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84740 0.00026 -0.00004 0.00077 0.00073 2.84813 R2 2.05539 0.00002 -0.00000 0.00006 0.00006 2.05545 R3 2.06684 0.00002 0.00001 0.00007 0.00008 2.06692 R4 2.06701 -0.00000 0.00000 -0.00005 -0.00004 2.06696 R5 2.91308 -0.00061 0.00010 -0.00195 -0.00185 2.91124 R6 2.28225 0.00068 0.00009 0.00065 0.00074 2.28299 R7 2.88756 -0.00115 0.00038 -0.00404 -0.00366 2.88390 R8 2.06984 -0.00067 0.00015 -0.00384 -0.00369 2.06615 R9 2.06323 -0.00012 -0.00018 0.00163 0.00144 2.06467 R10 2.83402 -0.00201 0.00275 -0.00650 -0.00376 2.83026 R11 2.07383 -0.00167 -0.00063 -0.00425 -0.00487 2.06896 R12 2.06717 0.00357 0.00015 0.00738 0.00753 2.07469 R13 2.70354 0.00969 0.00377 0.02491 0.02868 2.73222 R14 2.67709 0.01466 0.00389 0.02876 0.03265 2.70974 R15 2.67530 0.00074 0.00142 0.00236 0.00372 2.67902 R16 2.67681 0.00306 0.00103 0.00420 0.00516 2.68197 R17 2.60628 0.00034 -0.00005 0.00091 0.00088 2.60716 R18 2.04458 -0.00014 -0.00015 -0.00308 -0.00323 2.04135 R19 2.64547 -0.00161 -0.00072 -0.00336 -0.00401 2.64146 R20 2.04543 0.00004 0.00006 -0.00025 -0.00019 2.04524 R21 2.63578 -0.00205 -0.00002 -0.00652 -0.00648 2.62930 R22 2.04665 0.00002 0.00003 -0.00013 -0.00010 2.04655 R23 2.61365 0.00022 0.00009 -0.00126 -0.00118 2.61247 R24 2.04544 -0.00002 0.00025 -0.00152 -0.00127 2.04417 R25 2.05389 -0.00392 0.00232 -0.03211 -0.02980 2.02409 R26 2.67370 0.00253 0.00107 0.00521 0.00623 2.67994 R27 2.68609 0.00172 0.00116 0.00082 0.00191 2.68800 R28 2.60629 0.00074 0.00017 0.00154 0.00173 2.60802 R29 2.04404 -0.00267 -0.00107 -0.00763 -0.00870 2.03534 R30 2.64438 -0.00224 -0.00102 -0.00389 -0.00484 2.63954 R31 2.04523 0.00008 0.00007 -0.00018 -0.00010 2.04513 R32 2.64116 -0.00320 -0.00001 -0.00800 -0.00796 2.63320 R33 2.04683 0.00002 0.00003 -0.00013 -0.00010 2.04673 R34 2.60975 0.00043 -0.00003 -0.00119 -0.00124 2.60851 R35 2.04541 -0.00002 0.00025 -0.00151 -0.00125 2.04416 R36 2.05266 -0.00361 0.00232 -0.03121 -0.02889 2.02377 A1 1.91705 0.00009 -0.00001 0.00066 0.00065 1.91769 A2 1.92798 0.00001 -0.00011 0.00044 0.00033 1.92831 A3 1.92527 -0.00003 0.00011 -0.00063 -0.00053 1.92474 A4 1.91292 -0.00005 0.00001 -0.00037 -0.00036 1.91257 A5 1.91305 -0.00002 -0.00001 -0.00008 -0.00009 1.91296 A6 1.86696 -0.00001 0.00001 -0.00004 -0.00003 1.86692 A7 2.02672 0.00080 0.00003 0.00323 0.00323 2.02995 A8 2.14382 0.00034 -0.00002 0.00112 0.00108 2.14491 A9 2.11264 -0.00114 -0.00001 -0.00437 -0.00440 2.10824 A10 1.90928 0.00111 -0.00069 0.00848 0.00779 1.91707 A11 1.86408 0.00045 0.00017 0.00673 0.00692 1.87100 A12 1.85666 0.00071 -0.00065 0.01308 0.01246 1.86912 A13 1.97416 -0.00082 0.00042 -0.00672 -0.00639 1.96777 A14 1.97917 -0.00099 0.00035 -0.00959 -0.00934 1.96983 A15 1.87342 -0.00030 0.00034 -0.00999 -0.00979 1.86363 A16 2.20667 -0.00826 0.00644 -0.04136 -0.03499 2.17168 A17 1.88288 0.00363 -0.00308 0.02660 0.02367 1.90655 A18 1.84967 0.00290 -0.00137 0.00486 0.00312 1.85278 A19 1.87510 0.00265 -0.00294 0.02265 0.01991 1.89501 A20 1.82429 0.00151 -0.00069 -0.00307 -0.00406 1.82023 A21 1.77969 -0.00148 0.00090 -0.00609 -0.00519 1.77450 A22 2.03930 -0.00521 -0.00816 0.00755 -0.00170 2.03759 A23 2.19170 -0.00329 -0.00131 -0.01617 -0.01852 2.17318 A24 2.05217 0.00849 0.00947 0.00813 0.01645 2.06862 A25 2.14994 -0.00555 -0.00507 -0.00109 -0.00599 2.14394 A26 2.07648 0.00565 0.00794 0.00054 0.00864 2.08512 A27 2.05498 -0.00008 -0.00273 0.00073 -0.00228 2.05270 A28 2.10542 0.00002 0.00200 -0.00014 0.00167 2.10709 A29 2.11796 -0.00229 0.00002 -0.01090 -0.01079 2.10718 A30 2.05802 0.00228 -0.00189 0.01145 0.00966 2.06769 A31 2.10279 -0.00047 -0.00000 -0.00186 -0.00192 2.10087 A32 2.08213 0.00098 -0.00021 0.00544 0.00526 2.08740 A33 2.09825 -0.00050 0.00020 -0.00358 -0.00334 2.09491 A34 2.09302 0.00145 -0.00097 0.00503 0.00397 2.09698 A35 2.09501 -0.00094 0.00046 -0.00295 -0.00258 2.09243 A36 2.09467 -0.00049 0.00052 -0.00137 -0.00094 2.09374 A37 2.09055 0.00071 0.00105 0.00041 0.00132 2.09187 A38 2.10175 -0.00065 -0.00004 -0.00321 -0.00323 2.09852 A39 2.09061 -0.00005 -0.00103 0.00315 0.00214 2.09275 A40 2.11643 -0.00154 0.00078 -0.00101 -0.00053 2.11591 A41 2.08028 0.00108 0.00351 -0.00355 0.00003 2.08032 A42 2.08085 0.00051 -0.00419 0.00630 0.00218 2.08303 A43 2.14061 -0.00008 -0.00278 0.00571 0.00291 2.14351 A44 2.08529 0.00164 0.00616 -0.00425 0.00188 2.08718 A45 2.05654 -0.00153 -0.00331 -0.00026 -0.00405 2.05248 A46 2.10856 -0.00007 0.00238 -0.00177 0.00043 2.10899 A47 2.10065 -0.00061 0.00002 -0.00350 -0.00335 2.09731 A48 2.07103 0.00068 -0.00219 0.00507 0.00301 2.07404 A49 2.09798 0.00010 0.00006 -0.00008 -0.00011 2.09787 A50 2.08574 0.00076 -0.00017 0.00482 0.00470 2.09043 A51 2.09946 -0.00085 0.00011 -0.00474 -0.00458 2.09487 A52 2.09670 0.00103 -0.00119 0.00404 0.00267 2.09937 A53 2.09471 -0.00079 0.00058 -0.00275 -0.00225 2.09245 A54 2.09126 -0.00022 0.00063 -0.00046 0.00009 2.09135 A55 2.09176 0.00075 0.00103 0.00007 0.00090 2.09266 A56 2.09917 -0.00063 -0.00005 -0.00271 -0.00274 2.09643 A57 2.09202 -0.00011 -0.00101 0.00305 0.00207 2.09409 A58 2.11154 -0.00019 0.00118 0.00141 0.00227 2.11381 A59 2.08265 0.00003 0.00290 -0.00573 -0.00277 2.07988 A60 2.08359 0.00023 -0.00398 0.00614 0.00225 2.08584 D1 -3.13924 -0.00006 0.00018 -0.00629 -0.00612 3.13783 D2 0.00473 0.00006 -0.00009 0.00553 0.00545 0.01018 D3 -1.02706 -0.00006 0.00011 -0.00603 -0.00593 -1.03298 D4 2.11691 0.00006 -0.00015 0.00578 0.00564 2.12255 D5 1.03335 -0.00007 0.00013 -0.00621 -0.00609 1.02726 D6 -2.10587 0.00005 -0.00014 0.00561 0.00548 -2.10039 D7 3.13298 -0.00029 0.00039 -0.03769 -0.03730 3.09569 D8 -1.00778 -0.00036 0.00059 -0.03674 -0.03615 -1.04393 D9 0.98903 -0.00017 0.00075 -0.03897 -0.03825 0.95078 D10 -0.01094 -0.00041 0.00065 -0.04927 -0.04860 -0.05954 D11 2.13148 -0.00047 0.00085 -0.04832 -0.04745 2.08403 D12 -2.15489 -0.00028 0.00101 -0.05055 -0.04955 -2.20444 D13 3.04792 -0.00139 0.00508 -0.12936 -0.12420 2.92371 D14 -0.98360 -0.00112 0.00297 -0.10273 -0.09979 -1.08339 D15 0.91192 -0.00003 0.00220 -0.09656 -0.09437 0.81755 D16 0.97251 -0.00219 0.00507 -0.13933 -0.13415 0.83836 D17 -3.05901 -0.00192 0.00297 -0.11270 -0.10973 3.11444 D18 -1.16349 -0.00083 0.00219 -0.10653 -0.10432 -1.26781 D19 -1.16602 -0.00037 0.00401 -0.11315 -0.10913 -1.27515 D20 1.08565 -0.00010 0.00190 -0.08652 -0.08471 1.00093 D21 2.98116 0.00099 0.00112 -0.08035 -0.07930 2.90187 D22 3.10212 0.00102 0.00190 0.04593 0.04733 -3.13373 D23 -0.04610 -0.00009 0.00175 -0.04325 -0.04122 -0.08733 D24 0.84740 0.00033 0.00407 0.01766 0.02135 0.86875 D25 -2.30082 -0.00078 0.00393 -0.07152 -0.06721 -2.36803 D26 -1.03428 0.00037 0.00442 0.01726 0.02141 -1.01287 D27 2.10068 -0.00074 0.00428 -0.07192 -0.06715 2.03353 D28 0.52973 -0.00139 -0.02502 -0.05537 -0.08095 0.44878 D29 -2.54622 -0.00167 -0.02872 -0.05884 -0.08805 -2.63427 D30 -2.60578 -0.00033 -0.02483 0.02656 0.00222 -2.60356 D31 0.60146 -0.00061 -0.02854 0.02310 -0.00488 0.59657 D32 0.56772 0.00115 -0.02736 0.12201 0.09469 0.66240 D33 -2.53133 0.00024 -0.03026 0.08807 0.05785 -2.47348 D34 -2.58055 -0.00002 -0.02759 0.03224 0.00461 -2.57594 D35 0.60359 -0.00093 -0.03049 -0.00171 -0.03223 0.57136 D36 3.12396 0.00056 -0.00015 0.03168 0.03143 -3.12779 D37 0.04767 0.00019 -0.00345 0.02367 0.02019 0.06786 D38 -0.08252 0.00104 0.00368 0.03510 0.03880 -0.04372 D39 3.12438 0.00068 0.00038 0.02709 0.02756 -3.13125 D40 -3.13234 -0.00134 0.00289 -0.04875 -0.04593 3.10492 D41 0.12392 -0.00186 0.00207 -0.06682 -0.06475 0.05916 D42 0.07133 -0.00139 -0.00057 -0.05196 -0.05249 0.01884 D43 -2.95561 -0.00190 -0.00139 -0.07002 -0.07132 -3.02692 D44 0.03495 -0.00006 -0.00374 0.00203 -0.00178 0.03317 D45 -3.10908 0.00005 -0.00265 0.00294 0.00024 -3.10884 D46 3.11343 0.00013 -0.00052 0.00897 0.00847 3.12190 D47 -0.03060 0.00025 0.00057 0.00988 0.01049 -0.02011 D48 0.02685 -0.00062 0.00066 -0.02397 -0.02331 0.00354 D49 3.13503 0.00010 0.00129 0.00063 0.00192 3.13695 D50 -3.11228 -0.00073 -0.00044 -0.02490 -0.02535 -3.13763 D51 -0.00411 -0.00002 0.00019 -0.00031 -0.00012 -0.00423 D52 -0.03824 0.00031 0.00245 0.00737 0.00986 -0.02838 D53 3.07812 0.00067 0.00141 0.02359 0.02503 3.10315 D54 3.13677 -0.00039 0.00183 -0.01719 -0.01536 3.12141 D55 -0.03006 -0.00003 0.00078 -0.00097 -0.00019 -0.03025 D56 -0.01195 0.00068 -0.00255 0.03116 0.02864 0.01669 D57 3.01495 0.00124 -0.00129 0.04859 0.04736 3.06230 D58 -3.12847 0.00034 -0.00154 0.01513 0.01360 -3.11487 D59 -0.10157 0.00089 -0.00027 0.03257 0.03232 -0.06925 D60 3.09681 0.00011 0.00131 0.00371 0.00496 3.10176 D61 0.03856 0.00002 -0.00269 0.00625 0.00351 0.04207 D62 -0.08666 0.00107 0.00423 0.03703 0.04124 -0.04543 D63 3.13827 0.00098 0.00022 0.03956 0.03979 -3.10512 D64 -3.11175 -0.00067 0.00219 -0.02754 -0.02544 -3.13719 D65 0.14203 -0.00130 0.00129 -0.04678 -0.04549 0.09654 D66 0.07035 -0.00156 -0.00057 -0.06001 -0.06053 0.00981 D67 -2.95905 -0.00219 -0.00147 -0.07925 -0.08059 -3.03964 D68 0.04185 0.00015 -0.00443 0.00777 0.00327 0.04512 D69 -3.10511 0.00014 -0.00313 0.00650 0.00333 -3.10178 D70 3.10149 0.00018 -0.00044 0.00488 0.00440 3.10589 D71 -0.04547 0.00017 0.00086 0.00361 0.00446 -0.04101 D72 0.02205 -0.00080 0.00096 -0.03127 -0.03030 -0.00825 D73 3.12892 -0.00005 0.00168 -0.00354 -0.00182 3.12710 D74 -3.11413 -0.00080 -0.00035 -0.03001 -0.03039 3.13866 D75 -0.00726 -0.00005 0.00037 -0.00229 -0.00191 -0.00917 D76 -0.03828 0.00028 0.00269 0.00827 0.01106 -0.02722 D77 3.07969 0.00075 0.00132 0.02876 0.03016 3.10985 D78 3.13797 -0.00045 0.00197 -0.01935 -0.01736 3.12061 D79 -0.02725 0.00001 0.00060 0.00114 0.00175 -0.02550 D80 -0.00907 0.00084 -0.00294 0.03790 0.03502 0.02595 D81 3.02026 0.00146 -0.00165 0.05640 0.05482 3.07509 D82 -3.12714 0.00038 -0.00160 0.01757 0.01600 -3.11114 D83 -0.09780 0.00100 -0.00031 0.03607 0.03581 -0.06200 Item Value Threshold Converged? Maximum Force 0.014658 0.000450 NO RMS Force 0.002084 0.000300 NO Maximum Displacement 0.512070 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-2.907289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251439 -0.129715 -0.193130 2 6 0 0.066481 -0.162522 1.302286 3 6 0 1.317724 0.131339 2.151617 4 6 0 0.951488 0.124277 3.633095 5 6 0 1.947471 0.105574 4.751485 6 6 0 1.415906 0.091107 6.095974 7 6 0 0.132861 -0.423732 6.409884 8 6 0 -0.337891 -0.401100 7.706542 9 6 0 0.429471 0.167511 8.727170 10 6 0 1.674158 0.719493 8.440870 11 6 0 2.166336 0.674722 7.149766 12 1 0 3.090874 1.165733 6.923061 13 1 0 2.253603 1.191558 9.222877 14 1 0 0.050449 0.184925 9.741519 15 1 0 -1.307428 -0.826642 7.930771 16 1 0 -0.477364 -0.887280 5.648531 17 6 0 3.365665 -0.011083 4.574603 18 6 0 4.061844 0.618036 3.511247 19 6 0 5.434225 0.516780 3.406373 20 6 0 6.153685 -0.255586 4.321159 21 6 0 5.492992 -0.921303 5.351666 22 6 0 4.125615 -0.791735 5.489134 23 1 0 3.615790 -1.353884 6.244755 24 1 0 6.049150 -1.542324 6.040972 25 1 0 7.229092 -0.342441 4.226136 26 1 0 5.951913 1.034258 2.609219 27 1 0 3.532576 1.246062 2.814460 28 1 0 0.222703 0.917656 3.828308 29 1 0 0.346421 -0.777593 3.793919 30 1 0 2.065809 -0.624458 1.897497 31 1 0 1.714448 1.092776 1.816990 32 8 0 -0.991417 -0.417338 1.827117 33 1 0 -0.691161 -0.354088 -0.687340 34 1 0 0.608237 0.853429 -0.513198 35 1 0 1.008061 -0.858536 -0.497626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507168 0.000000 3 C 2.589006 1.540561 0.000000 4 C 3.898022 2.509614 1.526092 0.000000 5 C 5.232696 3.937890 2.675175 1.497708 0.000000 6 C 6.399810 4.986453 3.945784 2.506503 1.445829 7 C 6.610621 5.114704 4.454756 2.946358 2.514610 8 C 7.926271 6.421443 5.820803 4.304822 3.769875 9 C 8.927026 7.441075 6.635375 5.120935 4.256082 10 C 8.791544 7.370343 6.326743 4.898085 3.750088 11 C 7.630994 6.269242 5.098715 3.761093 2.474587 12 H 7.770505 6.519534 5.194295 4.060231 2.673396 13 H 9.716770 8.327833 7.211287 5.837830 4.611553 14 H 9.941662 8.446397 7.695158 6.174819 5.339047 15 H 8.301418 6.801874 6.419328 4.947421 4.644486 16 H 5.935492 4.439694 4.060583 2.669616 2.769527 17 C 5.695942 4.649259 3.175721 2.594805 1.433935 18 C 5.366631 4.631599 3.100912 3.151659 2.504272 19 C 6.343158 5.805283 4.320712 4.505596 3.759770 20 C 7.431767 6.795316 5.314428 5.261234 4.243566 21 C 7.671065 6.813240 5.364813 4.967089 3.739707 22 C 6.909097 5.865336 4.458176 3.789332 2.468521 23 H 7.366397 6.200398 4.923491 4.013008 2.672668 24 H 8.629771 7.755728 6.349379 5.878910 4.604575 25 H 8.262131 7.738493 6.282703 6.322803 5.326558 26 H 6.457816 6.146435 4.743454 5.184653 4.635440 27 H 4.658779 4.035418 2.566620 2.930969 2.750516 28 H 4.155691 2.751722 2.151431 1.094845 2.118150 29 H 4.040461 2.581649 2.113467 1.097880 2.064045 30 H 2.812015 2.136580 1.093360 2.194223 2.948254 31 H 2.770462 2.134593 1.092577 2.195070 3.104856 32 O 2.389312 1.208108 2.395513 2.707357 4.178808 33 H 1.087696 2.137599 3.511544 4.646858 6.062549 34 H 1.093765 2.149800 2.850618 4.223888 5.483587 35 H 1.093790 2.147252 2.845037 4.246407 5.418964 6 7 8 9 10 6 C 0.000000 7 C 1.417676 0.000000 8 C 2.431461 1.379652 0.000000 9 C 2.811065 2.409847 1.397800 0.000000 10 C 2.441332 2.794184 2.417294 1.391366 0.000000 11 C 1.419236 2.426737 2.781824 2.400452 1.382459 12 H 2.155090 3.396997 3.850355 3.366649 2.123666 13 H 3.419102 3.875518 3.398775 2.149850 1.081729 14 H 3.894004 3.387778 2.152989 1.082988 2.147994 15 H 3.409588 2.133041 1.082297 2.153929 3.397144 16 H 2.177594 1.080236 2.119253 3.378306 3.874006 17 C 2.475191 3.740262 4.865951 5.088904 4.282868 18 C 3.736235 4.992423 6.164154 6.372045 5.478368 19 C 4.854074 6.165234 7.256120 7.313032 6.286919 20 C 5.071165 6.375059 7.322742 7.235923 6.163519 21 C 4.266333 5.486202 6.309932 6.182135 5.178695 22 C 2.913792 4.114036 4.999237 5.006647 4.123857 23 H 2.636213 3.608773 4.321598 4.316209 3.590508 24 H 4.913051 6.032398 6.698567 6.459102 5.478675 25 H 6.121878 7.425084 8.329219 8.170325 7.053296 26 H 5.798478 7.101560 8.222200 8.287216 7.239228 27 H 4.072168 5.222390 6.451831 6.764073 5.948738 28 H 2.692439 2.910658 4.134499 4.960275 4.839600 29 H 2.682889 2.648415 3.989818 5.023653 5.059477 30 H 4.308319 4.913066 6.290681 7.067479 6.691437 31 H 4.404789 5.088801 6.413312 7.089279 6.634512 32 O 4.927155 4.718665 5.915657 7.069068 7.220763 33 H 7.116971 7.145240 8.401444 9.495309 9.490603 34 H 6.701837 7.055933 8.368580 9.267516 9.018285 35 H 6.674108 6.976298 8.326416 9.299700 9.101131 11 12 13 14 15 11 C 0.000000 12 H 1.071100 0.000000 13 H 2.138347 2.447620 0.000000 14 H 3.381429 4.260266 2.477133 0.000000 15 H 3.864078 4.932554 4.292273 2.479093 0.000000 16 H 3.417997 4.309479 4.955371 4.263890 2.429260 17 C 2.922359 2.641147 4.928436 6.142157 5.810921 18 C 4.103045 3.589321 6.018420 7.422611 7.102701 19 C 4.971623 4.275456 6.663588 8.320411 8.229510 20 C 4.976489 4.262728 6.428974 8.174585 8.308045 21 C 4.104522 3.548967 5.472120 7.079252 7.273682 22 C 2.957527 2.637900 4.623713 5.970227 5.956573 23 H 2.652396 2.661598 4.147775 5.225604 5.230555 24 H 4.606622 4.106465 5.657279 7.256848 7.629075 25 H 5.934116 5.164576 7.216375 9.068102 9.318312 26 H 5.922535 5.178036 7.579097 9.296146 9.191294 27 H 4.581257 4.133056 6.535026 7.825303 7.341552 28 H 3.856010 4.226753 5.770699 5.960925 4.713182 29 H 4.084485 4.593481 6.081816 6.032245 4.455465 30 H 5.411497 5.432479 7.549462 8.139131 6.915201 31 H 5.368190 5.288840 7.426144 8.148082 7.084787 32 O 6.284472 6.718620 8.235046 8.005371 6.125520 33 H 8.404997 8.633183 10.453376 10.469079 8.653030 34 H 7.821804 7.845952 9.879915 10.291610 8.820036 35 H 7.885118 7.968837 10.012115 10.336630 8.740732 16 17 18 19 20 16 H 0.000000 17 C 4.085329 0.000000 18 C 5.238164 1.418161 0.000000 19 C 6.476538 2.433586 1.380102 0.000000 20 C 6.792037 2.810173 2.407275 1.396784 0.000000 21 C 5.977828 2.440870 2.793723 2.419855 1.393427 22 C 4.606728 1.422430 2.429723 2.786138 2.400977 23 H 4.162584 2.157564 3.399926 3.855191 3.368589 24 H 6.571033 3.419946 3.875054 3.399875 2.150437 25 H 7.855541 3.893237 3.386007 2.152166 1.083085 26 H 7.366500 3.412352 2.135241 1.082238 2.152939 27 H 5.353758 2.169418 1.077058 2.120963 3.375693 28 H 2.657273 3.361208 3.863845 5.243920 6.065966 29 H 2.032299 3.211361 3.978951 5.264156 5.854467 30 H 4.539500 3.038544 2.851690 3.863335 4.766648 31 H 4.837909 3.398448 2.933625 4.085909 5.272170 32 O 3.884367 5.167000 5.426208 6.682477 7.569603 33 H 6.361860 6.653085 6.415935 7.418710 8.482140 34 H 6.494267 5.851197 5.308387 6.226278 7.439954 35 H 6.323177 5.657206 5.251373 6.060003 7.075428 21 22 23 24 25 21 C 0.000000 22 C 1.380364 0.000000 23 H 2.123352 1.070932 0.000000 24 H 1.081722 2.137264 2.449138 0.000000 25 H 2.148474 3.380621 4.260727 2.474997 0.000000 26 H 3.399388 3.868271 4.937389 4.292453 2.478086 27 H 3.870156 3.414409 4.305063 4.951628 4.263848 28 H 5.786046 4.573082 4.744697 6.700363 7.129909 29 H 5.379072 4.142011 4.126436 6.176987 6.909944 30 H 4.874934 4.143746 4.672596 5.820469 5.671118 31 H 5.552282 4.780141 5.404289 6.601168 6.186690 32 O 7.397566 6.303535 6.451279 8.282013 8.563741 33 H 8.662279 7.844851 8.222126 9.597598 9.320558 34 H 7.836270 7.148881 7.719296 8.848746 8.229648 35 H 7.371076 6.750177 7.246055 8.284528 7.828250 26 27 28 29 30 26 H 0.000000 27 H 2.437247 0.000000 28 H 5.858636 3.477211 0.000000 29 H 6.008981 3.899501 1.700105 0.000000 30 H 4.284821 2.547758 3.082723 2.564402 0.000000 31 H 4.311283 2.079431 2.510252 3.045985 1.754659 32 O 7.136430 4.920189 2.694636 2.405807 3.065042 33 H 7.544882 5.715159 4.779493 4.619266 3.788848 34 H 6.191692 4.447384 4.359063 4.613029 3.181213 35 H 6.138145 4.666093 4.741872 4.343003 2.628733 31 32 33 34 35 31 H 0.000000 32 O 3.098750 0.000000 33 H 3.761920 2.533110 0.000000 34 H 2.590515 3.106576 1.782375 0.000000 35 H 3.108705 3.097902 1.782643 1.758103 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -5.040759 -0.813300 -0.006982 2 6 0 -3.611956 -1.289208 -0.066880 3 6 0 -2.527335 -0.229236 0.204020 4 6 0 -1.147381 -0.880081 0.171129 5 6 0 0.144622 -0.123901 0.125880 6 6 0 1.357601 -0.909871 0.089078 7 6 0 1.402654 -2.230499 -0.424455 8 6 0 2.581444 -2.947361 -0.423602 9 6 0 3.744077 -2.395055 0.121455 10 6 0 3.719263 -1.117407 0.671816 11 6 0 2.549702 -0.380669 0.648606 12 1 0 2.519085 0.571257 1.138662 13 1 0 4.609110 -0.702508 1.125874 14 1 0 4.664096 -2.966393 0.121890 15 1 0 2.602054 -3.942805 -0.847906 16 1 0 0.527159 -2.679627 -0.870215 17 6 0 0.248166 1.301149 0.004713 18 6 0 -0.644826 2.194203 0.649848 19 6 0 -0.479417 3.560183 0.542979 20 6 0 0.543848 4.084051 -0.250428 21 6 0 1.410912 3.232194 -0.931734 22 6 0 1.278990 1.864750 -0.797199 23 1 0 1.908326 1.215122 -1.370624 24 1 0 2.183959 3.640628 -1.568680 25 1 0 0.660728 5.156958 -0.341439 26 1 0 -1.148790 4.225621 1.072479 27 1 0 -1.419777 1.813618 1.293790 28 1 0 -1.084014 -1.631666 0.964723 29 1 0 -1.126470 -1.506530 -0.730239 30 1 0 -2.643912 0.552936 -0.550999 31 1 0 -2.758468 0.227283 1.169366 32 8 0 -3.310749 -2.430188 -0.325654 33 1 0 -5.715157 -1.640493 -0.216796 34 1 0 -5.265057 -0.398754 0.980015 35 1 0 -5.204509 -0.012790 -0.734130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4378321 0.3242198 0.1951036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1195.7779109389 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.06D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 7.49D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999178 -0.000701 -0.003058 -0.040404 Ang= -4.65 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) = -733.220124566 A.U. after 14 cycles NFock= 14 Conv=0.79D-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 -0.000542872 0.000622469 0.000128348 2 6 0.002115924 -0.000693349 -0.000704052 3 6 -0.001357394 -0.000129597 -0.000286464 4 6 -0.000469088 0.003696830 0.000653532 5 6 -0.003132381 -0.006674551 0.000798712 6 6 0.000020050 0.002427252 0.000497665 7 6 -0.000435675 0.000144707 -0.000618004 8 6 -0.000096154 0.000247004 -0.000328444 9 6 -0.000122831 -0.000316582 -0.000304909 10 6 -0.000242518 -0.000664282 -0.000083383 11 6 -0.005094030 -0.001145063 0.000268637 12 1 0.006766721 0.002181953 -0.001020054 13 1 0.000260519 0.000394960 0.000211633 14 1 -0.000326900 0.000225154 0.000027703 15 1 0.000079460 -0.000328824 0.000180306 16 1 0.000047101 -0.000333671 -0.001041739 17 6 0.004193929 0.001102250 -0.001428593 18 6 -0.000661800 0.000685715 0.000783051 19 6 0.000228997 -0.000776246 0.000241075 20 6 -0.000172155 0.000435060 -0.000007763 21 6 0.000741378 0.000677430 -0.001001017 22 6 0.001114483 0.002192346 -0.005013542 23 1 -0.003059018 -0.002777021 0.005790010 24 1 0.000005690 -0.000569123 0.000232646 25 1 0.000074550 -0.000151872 -0.000372366 26 1 0.000137513 0.000367884 0.000159673 27 1 -0.000986072 0.000668169 -0.000555555 28 1 0.000873841 0.000296384 0.000546730 29 1 -0.001331736 -0.001167436 0.000308323 30 1 0.001095359 0.000183839 0.000536882 31 1 0.000318674 -0.000132595 0.000430595 32 8 -0.000094085 -0.000587734 0.000842932 33 1 0.000018933 -0.000047942 -0.000027603 34 1 -0.000019427 -0.000012789 0.000046199 35 1 0.000051012 -0.000040728 0.000108834 ------------------------------------------------------------------- Cartesian Forces: Max 0.006766721 RMS 0.001640447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007056823 RMS 0.001156092 Search for a local minimum. Step number 7 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.82D-03 DEPred=-2.91D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 4.2426D-01 1.3788D+00 Trust test= 9.69D-01 RLast= 4.60D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00229 0.00351 0.00435 0.00470 Eigenvalues --- 0.00681 0.01065 0.01187 0.01553 0.01630 Eigenvalues --- 0.01799 0.01924 0.01997 0.02033 0.02066 Eigenvalues --- 0.02148 0.02184 0.02191 0.02200 0.02241 Eigenvalues --- 0.02243 0.02261 0.02274 0.02291 0.02293 Eigenvalues --- 0.02723 0.03164 0.04240 0.05081 0.05138 Eigenvalues --- 0.06850 0.07303 0.07382 0.09111 0.11461 Eigenvalues --- 0.12510 0.14064 0.15810 0.15935 0.15973 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16085 0.16276 Eigenvalues --- 0.21860 0.21909 0.21990 0.22006 0.22036 Eigenvalues --- 0.22617 0.23481 0.24285 0.24916 0.24998 Eigenvalues --- 0.25018 0.25492 0.28274 0.29136 0.29588 Eigenvalues --- 0.30449 0.31726 0.34225 0.34313 0.34377 Eigenvalues --- 0.34377 0.34596 0.34779 0.35085 0.35265 Eigenvalues --- 0.35573 0.35578 0.35599 0.35612 0.35673 Eigenvalues --- 0.35677 0.35996 0.36404 0.37342 0.38179 Eigenvalues --- 0.39044 0.40017 0.40132 0.44160 0.44815 Eigenvalues --- 0.45118 0.45502 0.45860 0.47611 0.47667 Eigenvalues --- 0.49056 0.49131 1.00461 4.84362 RFO step: Lambda=-6.87097583D-03 EMin= 4.20859427D-05 Quartic linear search produced a step of 0.16493. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.31315767 RMS(Int)= 0.01766737 Iteration 2 RMS(Cart)= 0.04608389 RMS(Int)= 0.00076970 Iteration 3 RMS(Cart)= 0.00096888 RMS(Int)= 0.00064698 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00064698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84813 -0.00030 0.00012 -0.00058 -0.00046 2.84767 R2 2.05545 0.00001 0.00001 -0.00012 -0.00011 2.05534 R3 2.06692 -0.00003 0.00001 -0.00020 -0.00019 2.06672 R4 2.06696 0.00003 -0.00001 0.00040 0.00040 2.06736 R5 2.91124 -0.00132 -0.00030 -0.00607 -0.00637 2.90487 R6 2.28299 0.00057 0.00012 -0.00177 -0.00165 2.28134 R7 2.88390 -0.00067 -0.00060 -0.00218 -0.00279 2.88111 R8 2.06615 0.00050 -0.00061 0.01614 0.01554 2.08169 R9 2.06467 -0.00013 0.00024 -0.01520 -0.01496 2.04971 R10 2.83026 -0.00234 -0.00062 -0.04014 -0.04076 2.78950 R11 2.06896 -0.00027 -0.00080 0.00074 -0.00006 2.06889 R12 2.07469 0.00174 0.00124 0.02872 0.02996 2.10465 R13 2.73222 -0.00240 0.00473 -0.02849 -0.02376 2.70846 R14 2.70974 0.00159 0.00538 0.03595 0.04134 2.75108 R15 2.67902 -0.00046 0.00061 -0.01819 -0.01765 2.66137 R16 2.68197 0.00013 0.00085 0.02101 0.02197 2.70393 R17 2.60716 -0.00051 0.00015 -0.00312 -0.00315 2.60402 R18 2.04135 0.00085 -0.00053 0.02890 0.02836 2.06971 R19 2.64146 0.00015 -0.00066 0.00537 0.00462 2.64608 R20 2.04524 0.00010 -0.00003 0.00286 0.00283 2.04807 R21 2.62930 0.00091 -0.00107 0.02139 0.02040 2.64970 R22 2.04655 0.00014 -0.00002 0.00159 0.00158 2.04813 R23 2.61247 0.00038 -0.00019 0.01700 0.01695 2.62942 R24 2.04417 0.00046 -0.00021 0.01156 0.01135 2.05552 R25 2.02409 0.00706 -0.00491 0.17596 0.17105 2.19513 R26 2.67994 -0.00066 0.00103 0.00414 0.00509 2.68502 R27 2.68800 -0.00047 0.00032 0.01910 0.01940 2.70740 R28 2.60802 0.00004 0.00029 -0.00205 -0.00182 2.60619 R29 2.03534 0.00123 -0.00143 0.02755 0.02611 2.06146 R30 2.63954 -0.00035 -0.00080 0.00305 0.00229 2.64183 R31 2.04513 0.00012 -0.00002 0.00304 0.00302 2.04815 R32 2.63320 0.00034 -0.00131 0.01141 0.01018 2.64337 R33 2.04673 0.00012 -0.00002 0.00166 0.00164 2.04838 R34 2.60851 0.00104 -0.00020 0.02263 0.02245 2.63096 R35 2.04416 0.00048 -0.00021 0.01151 0.01131 2.05547 R36 2.02377 0.00700 -0.00477 0.17612 0.17135 2.19512 A1 1.91769 0.00009 0.00011 -0.00010 0.00001 1.91770 A2 1.92831 -0.00003 0.00005 -0.00166 -0.00160 1.92671 A3 1.92474 -0.00019 -0.00009 0.00099 0.00090 1.92565 A4 1.91257 0.00002 -0.00006 0.00110 0.00105 1.91361 A5 1.91296 0.00004 -0.00001 -0.00035 -0.00037 1.91259 A6 1.86692 0.00008 -0.00001 0.00003 0.00002 1.86695 A7 2.02995 0.00097 0.00053 0.00248 0.00299 2.03294 A8 2.14491 0.00027 0.00018 0.00250 0.00265 2.14756 A9 2.10824 -0.00124 -0.00073 -0.00482 -0.00556 2.10268 A10 1.91707 -0.00013 0.00128 0.00223 0.00351 1.92058 A11 1.87100 0.00006 0.00114 0.00225 0.00340 1.87440 A12 1.86912 0.00098 0.00205 0.00160 0.00365 1.87277 A13 1.96777 -0.00004 -0.00105 -0.00911 -0.01018 1.95759 A14 1.96983 -0.00064 -0.00154 0.00292 0.00134 1.97117 A15 1.86363 -0.00014 -0.00162 0.00054 -0.00112 1.86251 A16 2.17168 -0.00366 -0.00577 -0.00637 -0.01207 2.15961 A17 1.90655 0.00159 0.00390 0.01398 0.01783 1.92438 A18 1.85278 0.00112 0.00051 0.03011 0.03050 1.88328 A19 1.89501 0.00103 0.00328 -0.01148 -0.00812 1.88689 A20 1.82023 0.00078 -0.00067 -0.00977 -0.01043 1.80980 A21 1.77450 -0.00036 -0.00086 -0.01959 -0.02077 1.75373 A22 2.03759 -0.00157 -0.00028 -0.16839 -0.16884 1.86875 A23 2.17318 -0.00286 -0.00305 0.01895 0.01580 2.18898 A24 2.06862 0.00455 0.00271 0.15034 0.15282 2.22144 A25 2.14394 -0.00347 -0.00099 -0.15037 -0.15163 1.99231 A26 2.08512 0.00158 0.00143 0.11648 0.11772 2.20284 A27 2.05270 0.00187 -0.00038 0.03595 0.03525 2.08795 A28 2.10709 -0.00048 0.00028 -0.00194 -0.00204 2.10505 A29 2.10718 -0.00046 -0.00178 -0.02566 -0.02736 2.07982 A30 2.06769 0.00094 0.00159 0.02682 0.02864 2.09632 A31 2.10087 -0.00037 -0.00032 -0.00840 -0.00921 2.09167 A32 2.08740 0.00029 0.00087 0.00456 0.00567 2.09306 A33 2.09491 0.00008 -0.00055 0.00383 0.00351 2.09843 A34 2.09698 0.00052 0.00065 0.00629 0.00661 2.10359 A35 2.09243 -0.00042 -0.00042 -0.00719 -0.00772 2.08471 A36 2.09374 -0.00009 -0.00015 0.00112 0.00083 2.09457 A37 2.09187 0.00013 0.00022 0.00985 0.00982 2.10168 A38 2.09852 0.00007 -0.00053 0.00308 0.00217 2.10069 A39 2.09275 -0.00020 0.00035 -0.01253 -0.01259 2.08016 A40 2.11591 -0.00166 -0.00009 -0.04131 -0.04213 2.07378 A41 2.08032 0.00112 0.00001 0.05480 0.05366 2.13398 A42 2.08303 0.00058 0.00036 -0.00685 -0.00764 2.07539 A43 2.14351 -0.00287 0.00048 -0.04590 -0.04577 2.09774 A44 2.08718 0.00146 0.00031 0.04375 0.04351 2.13068 A45 2.05248 0.00141 -0.00067 0.00243 0.00082 2.05330 A46 2.10899 -0.00038 0.00007 0.00893 0.00863 2.11762 A47 2.09731 -0.00028 -0.00055 -0.00351 -0.00394 2.09337 A48 2.07404 0.00067 0.00050 -0.00607 -0.00533 2.06871 A49 2.09787 -0.00007 -0.00002 -0.00024 -0.00060 2.09727 A50 2.09043 0.00007 0.00077 0.00130 0.00224 2.09268 A51 2.09487 -0.00001 -0.00076 -0.00109 -0.00168 2.09319 A52 2.09937 0.00012 0.00044 -0.00383 -0.00376 2.09561 A53 2.09245 -0.00027 -0.00037 -0.00216 -0.00269 2.08976 A54 2.09135 0.00015 0.00001 0.00617 0.00601 2.09736 A55 2.09266 0.00026 0.00015 0.00935 0.00888 2.10154 A56 2.09643 0.00011 -0.00045 0.00295 0.00210 2.09854 A57 2.09409 -0.00037 0.00034 -0.01210 -0.01215 2.08193 A58 2.11381 -0.00134 0.00037 -0.01688 -0.01746 2.09635 A59 2.07988 0.00086 -0.00046 0.03442 0.03320 2.11309 A60 2.08584 0.00049 0.00037 -0.01180 -0.01220 2.07364 D1 3.13783 -0.00004 -0.00101 0.00489 0.00389 -3.14147 D2 0.01018 -0.00007 0.00090 -0.00831 -0.00743 0.00275 D3 -1.03298 0.00003 -0.00098 0.00513 0.00417 -1.02882 D4 2.12255 -0.00001 0.00093 -0.00807 -0.00715 2.11540 D5 1.02726 -0.00002 -0.00100 0.00476 0.00376 1.03102 D6 -2.10039 -0.00005 0.00090 -0.00845 -0.00756 -2.10795 D7 3.09569 -0.00051 -0.00615 -0.05435 -0.06048 3.03521 D8 -1.04393 -0.00059 -0.00596 -0.06272 -0.06866 -1.11260 D9 0.95078 -0.00026 -0.00631 -0.06025 -0.06656 0.88422 D10 -0.05954 -0.00046 -0.00802 -0.04138 -0.04940 -0.10894 D11 2.08403 -0.00054 -0.00783 -0.04975 -0.05759 2.02644 D12 -2.20444 -0.00021 -0.00817 -0.04729 -0.05548 -2.25992 D13 2.92371 -0.00091 -0.02049 -0.09073 -0.11121 2.81251 D14 -1.08339 -0.00117 -0.01646 -0.09897 -0.11553 -1.19892 D15 0.81755 -0.00038 -0.01556 -0.10127 -0.11675 0.70080 D16 0.83836 -0.00087 -0.02213 -0.08917 -0.11127 0.72709 D17 3.11444 -0.00113 -0.01810 -0.09741 -0.11559 2.99885 D18 -1.26781 -0.00035 -0.01721 -0.09971 -0.11681 -1.38462 D19 -1.27515 -0.00018 -0.01800 -0.08526 -0.10326 -1.37842 D20 1.00093 -0.00044 -0.01397 -0.09350 -0.10759 0.89334 D21 2.90187 0.00034 -0.01308 -0.09581 -0.10881 2.79306 D22 -3.13373 -0.00079 0.00781 -0.01972 -0.01226 3.13720 D23 -0.08733 0.00083 -0.00680 -0.00115 -0.00761 -0.09494 D24 0.86875 -0.00077 0.00352 -0.02173 -0.01853 0.85022 D25 -2.36803 0.00085 -0.01109 -0.00315 -0.01388 -2.38191 D26 -1.01287 -0.00109 0.00353 0.00876 0.01195 -1.00092 D27 2.03353 0.00053 -0.01107 0.02734 0.01660 2.05013 D28 0.44878 0.00011 -0.01335 0.19628 0.18196 0.63074 D29 -2.63427 0.00033 -0.01452 0.15215 0.13756 -2.49671 D30 -2.60356 -0.00100 0.00037 0.18501 0.18545 -2.41811 D31 0.59657 -0.00079 -0.00081 0.14089 0.14105 0.73762 D32 0.66240 -0.00007 0.01562 0.21732 0.23294 0.89535 D33 -2.47348 0.00004 0.00954 0.15827 0.16776 -2.30573 D34 -2.57594 0.00126 0.00076 0.22003 0.22085 -2.35509 D35 0.57136 0.00137 -0.00532 0.16099 0.15567 0.72702 D36 -3.12779 0.00028 0.00518 -0.01877 -0.01055 -3.13834 D37 0.06786 0.00025 0.00333 -0.00259 0.00312 0.07098 D38 -0.04372 0.00005 0.00640 0.02729 0.03385 -0.00987 D39 -3.13125 0.00003 0.00455 0.04347 0.04751 -3.08374 D40 3.10492 -0.00043 -0.00757 -0.02583 -0.02936 3.07556 D41 0.05916 -0.00088 -0.01068 -0.10621 -0.11530 -0.05614 D42 0.01884 -0.00004 -0.00866 -0.06123 -0.07002 -0.05118 D43 -3.02692 -0.00049 -0.01176 -0.14161 -0.15596 3.10030 D44 0.03317 0.00001 -0.00029 0.01981 0.02073 0.05390 D45 -3.10884 0.00009 0.00004 0.01302 0.01328 -3.09556 D46 3.12190 -0.00001 0.00140 0.00242 0.00523 3.12712 D47 -0.02011 0.00008 0.00173 -0.00438 -0.00222 -0.02233 D48 0.00354 -0.00016 -0.00384 -0.03644 -0.04063 -0.03709 D49 3.13695 -0.00014 0.00032 -0.00508 -0.00574 3.13120 D50 -3.13763 -0.00024 -0.00418 -0.02961 -0.03316 3.11239 D51 -0.00423 -0.00022 -0.00002 0.00174 0.00173 -0.00250 D52 -0.02838 0.00017 0.00163 0.00293 0.00330 -0.02508 D53 3.10315 0.00009 0.00413 0.04885 0.05236 -3.12768 D54 3.12141 0.00016 -0.00253 -0.02841 -0.03174 3.08966 D55 -0.03025 0.00007 -0.00003 0.01751 0.01732 -0.01294 D56 0.01669 -0.00008 0.00472 0.04665 0.05147 0.06816 D57 3.06230 0.00040 0.00781 0.13047 0.13789 -3.08299 D58 -3.11487 0.00001 0.00224 0.00080 0.00289 -3.11197 D59 -0.06925 0.00049 0.00533 0.08462 0.08932 0.02006 D60 3.10176 0.00034 0.00082 -0.02010 -0.01762 3.08415 D61 0.04207 0.00022 0.00058 -0.01053 -0.00859 0.03348 D62 -0.04543 0.00023 0.00680 0.03797 0.04488 -0.00055 D63 -3.10512 0.00011 0.00656 0.04754 0.05390 -3.05122 D64 -3.13719 -0.00047 -0.00420 -0.02177 -0.02379 3.12220 D65 0.09654 -0.00069 -0.00750 -0.09352 -0.10033 -0.00379 D66 0.00981 -0.00035 -0.00998 -0.07760 -0.08724 -0.07742 D67 -3.03964 -0.00057 -0.01329 -0.14935 -0.16378 3.07976 D68 0.04512 0.00002 0.00054 0.01826 0.01933 0.06446 D69 -3.10178 0.00007 0.00055 0.01388 0.01445 -3.08732 D70 3.10589 0.00009 0.00073 0.00892 0.01048 3.11637 D71 -0.04101 0.00014 0.00074 0.00454 0.00560 -0.03541 D72 -0.00825 -0.00020 -0.00500 -0.03752 -0.04269 -0.05094 D73 3.12710 -0.00020 -0.00030 -0.00355 -0.00434 3.12276 D74 3.13866 -0.00025 -0.00501 -0.03314 -0.03782 3.10085 D75 -0.00917 -0.00025 -0.00032 0.00083 0.00053 -0.00864 D76 -0.02722 0.00007 0.00182 -0.00172 -0.00050 -0.02773 D77 3.10985 0.00006 0.00497 0.05156 0.05644 -3.11689 D78 3.12061 0.00007 -0.00286 -0.03564 -0.03899 3.08162 D79 -0.02550 0.00006 0.00029 0.01764 0.01795 -0.00755 D80 0.02595 0.00020 0.00578 0.06013 0.06616 0.09210 D81 3.07509 0.00045 0.00904 0.13452 0.14336 -3.06474 D82 -3.11114 0.00021 0.00264 0.00688 0.00972 -3.10142 D83 -0.06200 0.00046 0.00591 0.08127 0.08692 0.02493 Item Value Threshold Converged? Maximum Force 0.007057 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 1.229226 0.001800 NO RMS Displacement 0.329778 0.001200 NO Predicted change in Energy=-5.877820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090102 -0.198450 0.077267 2 6 0 0.041721 -0.241790 1.582790 3 6 0 1.331129 0.151382 2.321566 4 6 0 1.077471 0.202820 3.824053 5 6 0 2.148420 0.149617 4.838559 6 6 0 1.516163 0.229022 6.122367 7 6 0 0.277965 -0.437827 6.197107 8 6 0 -0.446566 -0.443033 7.369231 9 6 0 0.018102 0.273595 8.478835 10 6 0 1.238512 0.961662 8.422154 11 6 0 2.019521 0.917215 7.271445 12 1 0 3.052873 1.447807 7.273244 13 1 0 1.603125 1.506815 9.289927 14 1 0 -0.561817 0.272953 9.394458 15 1 0 -1.377258 -0.995367 7.427086 16 1 0 -0.074428 -1.007819 5.330799 17 6 0 3.561133 -0.069291 4.563412 18 6 0 4.230385 0.720755 3.590400 19 6 0 5.582523 0.579452 3.358505 20 6 0 6.311087 -0.406897 4.029847 21 6 0 5.683531 -1.214071 4.984480 22 6 0 4.340683 -1.021225 5.297401 23 1 0 3.867640 -1.654675 6.148461 24 1 0 6.253010 -1.966862 5.524946 25 1 0 7.369943 -0.523295 3.829269 26 1 0 6.079425 1.228656 2.646940 27 1 0 3.692698 1.514568 3.070049 28 1 0 0.418299 1.042014 4.068712 29 1 0 0.419647 -0.655689 4.089820 30 1 0 2.102043 -0.589113 2.055409 31 1 0 1.658517 1.102301 1.915296 32 8 0 -0.943102 -0.566914 2.200718 33 1 0 -0.872946 -0.494623 -0.332337 34 1 0 0.342056 0.808546 -0.267082 35 1 0 0.869618 -0.868367 -0.297430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506923 0.000000 3 C 2.588321 1.537188 0.000000 4 C 3.895423 2.508728 1.524617 0.000000 5 C 5.198819 3.897616 2.646360 1.476138 0.000000 6 C 6.225722 4.796186 3.806095 2.339954 1.433254 7 C 6.127400 4.624518 4.059082 2.584768 2.385235 8 C 7.315775 5.810493 5.384464 3.912557 3.672804 9 C 8.415127 6.915318 6.296900 4.774335 4.219625 10 C 8.503048 7.046808 6.154860 4.663079 3.785433 11 C 7.531505 6.133171 5.055857 3.644494 2.554361 12 H 7.954260 6.656053 5.400392 4.165228 2.903623 13 H 9.490536 8.055778 7.104171 5.643801 4.685511 14 H 9.351858 7.851839 7.322829 5.807029 5.302528 15 H 7.537112 6.061120 5.892091 4.521415 4.521268 16 H 5.318058 3.827252 3.517786 2.250067 2.554018 17 C 5.673644 4.615206 3.169777 2.605623 1.455810 18 C 5.507176 4.743617 3.215558 3.203704 2.493728 19 C 6.445025 5.876061 4.396912 4.544676 3.764091 20 C 7.373398 6.732035 5.294326 5.273029 4.276859 21 C 7.509906 6.659343 5.281949 4.956810 3.791827 22 C 6.781903 5.734713 4.391813 3.783860 2.527336 23 H 7.297244 6.122030 4.933645 4.078995 2.815498 24 H 8.413437 7.556227 6.242877 5.864022 4.668862 25 H 8.196288 7.669991 6.260642 6.334230 5.360577 26 H 6.671720 6.304641 4.879826 5.239988 4.628209 27 H 4.986970 4.315828 2.827633 3.021360 2.715790 28 H 4.192624 2.823079 2.163101 1.094812 2.093408 29 H 4.051944 2.568918 2.146832 1.113733 2.048849 30 H 2.848432 2.142178 1.101581 2.192033 2.879895 31 H 2.744126 2.128654 1.084658 2.188615 3.113371 32 O 2.390046 1.207235 2.388028 2.703779 4.126636 33 H 1.087637 2.137346 3.509768 4.643935 6.023442 34 H 1.093663 2.148356 2.848022 4.200610 5.455704 35 H 1.093999 2.147845 2.848161 4.263481 5.389806 6 7 8 9 10 6 C 0.000000 7 C 1.408336 0.000000 8 C 2.420461 1.377986 0.000000 9 C 2.792690 2.404149 1.400248 0.000000 10 C 2.429582 2.798580 2.433372 1.402159 0.000000 11 C 1.430860 2.454254 2.818053 2.424400 1.391431 12 H 2.274078 3.523323 3.978764 3.470167 2.201871 13 H 3.416688 3.886286 3.419387 2.165871 1.087734 14 H 3.876404 3.381344 2.151153 1.083822 2.158907 15 H 3.401956 2.136226 1.083793 2.159507 3.415022 16 H 2.164794 1.095245 2.147714 3.400106 3.893474 17 C 2.588673 3.685644 4.906521 5.291613 4.620315 18 C 3.744284 4.874306 6.124364 6.468391 5.688161 19 C 4.929201 6.101710 7.313092 7.567966 6.682593 20 C 5.270135 6.410658 7.537815 7.736810 6.848089 21 C 4.554587 5.594030 6.622660 6.820613 6.025745 22 C 3.197123 4.201846 5.248289 5.521122 4.829014 23 H 3.013045 3.790627 4.644430 4.895693 4.350541 24 H 5.255144 6.204105 7.113913 7.253909 6.489626 25 H 6.331747 7.477307 8.581118 8.735163 7.803469 26 H 5.822475 7.002699 8.226976 8.465387 7.540478 27 H 3.963153 5.025012 6.280818 6.655647 5.913862 28 H 2.466528 2.596091 3.721127 4.494420 4.430763 29 H 2.473117 2.123251 3.398541 4.504249 4.696326 30 H 4.189600 4.528114 5.895206 6.807899 6.609541 31 H 4.299108 4.755190 6.046887 6.815994 6.521916 32 O 4.696895 4.180764 5.193786 6.406647 6.767735 33 H 6.920600 6.630344 7.713534 8.889369 9.122506 34 H 6.522226 6.583563 7.778281 8.768249 8.736698 35 H 6.544928 6.535628 7.790440 8.891119 8.917188 11 12 13 14 15 11 C 0.000000 12 H 1.161614 0.000000 13 H 2.143661 2.484404 0.000000 14 H 3.403757 4.352679 2.494056 0.000000 15 H 3.901320 5.061504 4.314368 2.478736 0.000000 16 H 3.443325 4.425291 4.981191 4.288502 2.468186 17 C 3.268517 3.146919 5.353302 6.360412 5.783247 18 C 4.298443 3.934270 6.324950 7.540080 7.007917 19 C 5.302846 4.741134 7.202596 8.618560 8.214131 20 C 5.538842 4.957369 7.314071 8.745173 8.426041 21 C 4.816385 4.386844 6.526087 7.788679 7.474550 22 C 3.611398 3.414459 5.461270 6.518840 6.101727 23 H 3.360247 3.399173 4.999186 5.819994 5.438614 24 H 5.412078 4.995737 6.918305 8.150568 7.923567 25 H 6.523087 5.863728 8.197337 9.722045 9.469987 26 H 6.161645 5.532697 8.015230 9.515695 9.132261 27 H 4.561588 4.252139 6.561499 7.722736 7.140588 28 H 3.582875 4.168294 5.374099 5.469520 4.318984 29 H 3.893117 4.636029 5.754837 5.474014 3.805469 30 H 5.429814 5.681455 7.548516 7.854995 6.412916 31 H 5.371492 5.547181 7.385925 7.845735 6.632946 32 O 6.057396 6.764424 7.812842 7.252630 5.261842 33 H 8.256946 8.776671 10.135317 9.761993 7.791901 34 H 7.723671 8.038265 9.665107 9.718497 8.087668 35 H 7.861200 8.212575 9.904390 9.863281 8.045666 16 17 18 19 20 16 H 0.000000 17 C 3.832364 0.000000 18 C 4.954631 1.420854 0.000000 19 C 6.197618 2.441043 1.379137 0.000000 20 C 6.544339 2.821510 2.407080 1.397995 0.000000 21 C 5.772051 2.447937 2.792605 2.422957 1.398813 22 C 4.415258 1.432696 2.441416 2.804220 2.422103 23 H 4.077608 2.262690 3.509690 3.964341 3.466397 24 H 6.402650 3.430966 3.880304 3.409799 2.161523 25 H 7.609732 3.905397 3.385490 2.152333 1.083954 26 H 7.076356 3.420428 2.137061 1.083837 2.154329 27 H 5.066030 2.180838 1.090877 2.128165 3.386621 28 H 2.457124 3.370034 3.855385 5.233314 6.068427 29 H 1.381352 3.230648 4.082370 5.358702 5.896996 30 H 3.954810 2.947752 2.932882 3.895812 4.652705 31 H 4.372798 3.464837 3.092905 4.213555 5.328735 32 O 3.278170 5.110585 5.509472 6.725950 7.482952 33 H 5.742134 6.618937 6.550496 7.513257 8.405158 34 H 5.899908 5.870837 5.477863 6.376509 7.454545 35 H 5.708558 5.613428 5.379154 6.137876 6.967631 21 22 23 24 25 21 C 0.000000 22 C 1.392247 0.000000 23 H 2.201464 1.161607 0.000000 24 H 1.087705 2.145460 2.485201 0.000000 25 H 2.157700 3.402905 4.350264 2.491334 0.000000 26 H 3.404077 3.887175 5.046408 4.303996 2.476423 27 H 3.882516 3.436747 4.421688 4.970118 4.272169 28 H 5.800968 4.599101 4.847210 6.724419 7.129718 29 H 5.368490 4.119028 4.138191 6.148730 6.956438 30 H 4.668736 3.963427 4.583212 5.582688 5.558929 31 H 5.566526 4.810615 5.513694 6.599901 6.239090 32 O 7.216676 6.141191 6.317525 8.049495 8.471174 33 H 8.471927 7.691111 8.112928 9.341011 9.233905 34 H 7.758946 7.092289 7.723755 8.728680 8.242881 35 H 7.154849 6.585879 7.152337 8.005477 7.707331 26 27 28 29 30 26 H 0.000000 27 H 2.440744 0.000000 28 H 5.839916 3.455767 0.000000 29 H 6.137243 4.057439 1.697835 0.000000 30 H 4.412909 2.825801 3.090139 2.640780 0.000000 31 H 4.482823 2.375145 2.485755 3.058412 1.754203 32 O 7.262167 5.155477 2.816285 2.331024 3.048690 33 H 7.757657 6.038061 4.837127 4.610012 3.815863 34 H 6.448676 4.781392 4.342744 4.597021 3.231868 35 H 6.341051 4.998808 4.787113 4.415391 2.670713 31 32 33 34 35 31 H 0.000000 32 O 3.104217 0.000000 33 H 3.743036 2.535058 0.000000 34 H 2.565567 3.103798 1.782901 0.000000 35 H 3.066276 3.101221 1.782535 1.758204 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.363450 -2.283403 0.047366 2 6 0 -2.863266 -2.223344 -0.081705 3 6 0 -2.195960 -0.890142 0.292759 4 6 0 -0.678850 -1.036384 0.254706 5 6 0 0.252766 0.105040 0.164020 6 6 0 1.580445 -0.434834 0.159274 7 6 0 1.703902 -1.654861 -0.533330 8 6 0 2.922005 -2.293543 -0.617931 9 6 0 4.035444 -1.760980 0.043372 10 6 0 3.932447 -0.557704 0.755812 11 6 0 2.728826 0.139547 0.790676 12 1 0 2.688207 1.162695 1.339189 13 1 0 4.802253 -0.139778 1.257748 14 1 0 4.988164 -2.273849 -0.019552 15 1 0 3.013530 -3.209727 -1.189630 16 1 0 0.833262 -2.060140 -1.059920 17 6 0 -0.133575 1.497436 -0.013068 18 6 0 -1.104310 2.084018 0.842746 19 6 0 -1.438836 3.417985 0.739576 20 6 0 -0.878502 4.206721 -0.269539 21 6 0 0.070001 3.660654 -1.140649 22 6 0 0.487527 2.341012 -0.990426 23 1 0 1.331979 1.939155 -1.679442 24 1 0 0.524678 4.278030 -1.912153 25 1 0 -1.159702 5.250071 -0.354994 26 1 0 -2.145151 3.853389 1.436888 27 1 0 -1.538841 1.499201 1.654648 28 1 0 -0.340362 -1.688288 1.066531 29 1 0 -0.417167 -1.661181 -0.629349 30 1 0 -2.558064 -0.129742 -0.417279 31 1 0 -2.568913 -0.606272 1.270924 32 8 0 -2.197095 -3.156697 -0.459176 33 1 0 -4.720410 -3.268954 -0.242849 34 1 0 -4.666186 -2.071138 1.076633 35 1 0 -4.830188 -1.523196 -0.585938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866136 0.3586796 0.1998926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1193.7236031227 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.19D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.24D-07 NBFU= 586 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.990567 -0.010943 -0.012297 -0.136038 Ang= -15.75 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) = -733.185347825 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0047 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 -0.001131646 -0.000214471 0.000298703 2 6 0.004904889 0.001565866 -0.002362695 3 6 0.000816080 -0.008936505 0.000577759 4 6 0.003815611 0.007041821 -0.029078491 5 6 0.002478470 -0.003192411 -0.001485241 6 6 0.017903023 -0.005852020 0.013722532 7 6 -0.013919136 -0.007367086 0.017327344 8 6 -0.001813019 0.004005617 0.004057392 9 6 0.002786771 0.000466224 -0.003333921 10 6 0.003753531 -0.001381804 -0.002774243 11 6 0.028907743 0.006426068 -0.001479162 12 1 -0.038863804 -0.019126113 -0.005041061 13 1 -0.002362895 -0.001571737 -0.002611592 14 1 0.000776684 0.000763205 -0.000126777 15 1 0.000983616 0.000019540 0.000711136 16 1 -0.002582808 0.000293710 0.025283264 17 6 0.002907543 0.005002696 0.010671351 18 6 -0.009247175 0.002303919 -0.003254312 19 6 0.003736303 -0.003508486 0.000319702 20 6 -0.004221345 0.000349101 0.002124260 21 6 -0.003889042 0.001505926 0.003321383 22 6 -0.017824854 -0.012371846 0.025988700 23 1 0.014430486 0.023410714 -0.033308098 24 1 -0.001789525 0.002203705 -0.002396324 25 1 -0.000834278 -0.001029325 -0.000030999 26 1 -0.000683888 -0.000301798 0.000744301 27 1 0.001119184 -0.005775846 0.002286945 28 1 0.000997936 -0.000358783 -0.003289206 29 1 0.010621596 0.010262360 -0.019539101 30 1 -0.002375466 0.003386378 0.000720599 31 1 0.003395444 0.004425498 -0.000813583 32 8 -0.002789490 -0.002485256 0.002579183 33 1 -0.000016044 -0.000041540 -0.000229958 34 1 -0.000045724 -0.000031551 0.000131069 35 1 0.000055228 0.000114227 0.000289142 ------------------------------------------------------------------- Cartesian Forces: Max 0.038863804 RMS 0.009628004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113379955 RMS 0.015844308 Search for a local minimum. Step number 8 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 3.48D-02 DEPred=-5.88D-03 R=-5.92D+00 Trust test=-5.92D+00 RLast= 8.64D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00222 0.00322 0.00460 0.00502 Eigenvalues --- 0.00681 0.01077 0.01250 0.01565 0.01625 Eigenvalues --- 0.01801 0.01932 0.01994 0.02040 0.02055 Eigenvalues --- 0.02141 0.02188 0.02192 0.02200 0.02242 Eigenvalues --- 0.02244 0.02259 0.02275 0.02292 0.02293 Eigenvalues --- 0.02738 0.03327 0.04212 0.05096 0.05175 Eigenvalues --- 0.07305 0.07384 0.09065 0.11437 0.12480 Eigenvalues --- 0.14010 0.15402 0.15891 0.15975 0.15985 Eigenvalues --- 0.15992 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16054 0.16078 0.21381 Eigenvalues --- 0.21766 0.21895 0.21977 0.22002 0.22178 Eigenvalues --- 0.23452 0.23822 0.24268 0.24938 0.24989 Eigenvalues --- 0.25002 0.25867 0.28264 0.29140 0.29535 Eigenvalues --- 0.31706 0.33893 0.34301 0.34376 0.34377 Eigenvalues --- 0.34546 0.34765 0.35085 0.35246 0.35265 Eigenvalues --- 0.35576 0.35580 0.35599 0.35612 0.35673 Eigenvalues --- 0.35678 0.36271 0.37184 0.37854 0.38281 Eigenvalues --- 0.39781 0.40079 0.42625 0.44669 0.45029 Eigenvalues --- 0.45333 0.45491 0.47577 0.47653 0.49024 Eigenvalues --- 0.49108 0.68028 1.00480 4.83496 RFO step: Lambda=-3.60667530D-03 EMin= 4.78091909D-04 Quartic linear search produced a step of -0.91646. Iteration 1 RMS(Cart)= 0.28166368 RMS(Int)= 0.02731497 Iteration 2 RMS(Cart)= 0.09088941 RMS(Int)= 0.00296134 Iteration 3 RMS(Cart)= 0.00441800 RMS(Int)= 0.00217921 Iteration 4 RMS(Cart)= 0.00001409 RMS(Int)= 0.00217921 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00217921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84767 -0.00053 0.00042 -0.00157 -0.00115 2.84652 R2 2.05534 0.00011 0.00010 0.00010 0.00020 2.05554 R3 2.06672 -0.00008 0.00018 -0.00015 0.00003 2.06675 R4 2.06736 -0.00013 -0.00036 0.00016 -0.00020 2.06715 R5 2.90487 -0.00088 0.00584 -0.01122 -0.00538 2.89948 R6 2.28134 0.00427 0.00151 0.00182 0.00333 2.28468 R7 2.88111 -0.00063 0.00255 -0.00750 -0.00495 2.87616 R8 2.08169 -0.00411 -0.01424 0.00084 -0.01340 2.06829 R9 2.04971 0.00521 0.01371 0.00011 0.01382 2.06353 R10 2.78950 0.02215 0.03736 -0.00114 0.03621 2.82571 R11 2.06889 -0.00161 0.00006 -0.00518 -0.00512 2.06377 R12 2.10465 -0.01885 -0.02746 0.01182 -0.01564 2.08901 R13 2.70846 0.04163 0.02178 0.01617 0.03794 2.74640 R14 2.75108 -0.01881 -0.03789 0.03575 -0.00214 2.74895 R15 2.66137 0.02727 0.01618 0.00553 0.02178 2.68315 R16 2.70393 -0.01172 -0.02013 0.00440 -0.01570 2.68823 R17 2.60402 0.00333 0.00289 -0.00149 0.00144 2.60546 R18 2.06971 -0.01932 -0.02599 -0.00066 -0.02666 2.04305 R19 2.64608 -0.00936 -0.00424 -0.00391 -0.00817 2.63792 R20 2.04807 -0.00082 -0.00259 0.00047 -0.00212 2.04595 R21 2.64970 -0.01205 -0.01869 -0.00124 -0.02000 2.62970 R22 2.04813 -0.00052 -0.00144 0.00078 -0.00066 2.04746 R23 2.62942 -0.00909 -0.01554 0.00078 -0.01481 2.61461 R24 2.05552 -0.00366 -0.01040 0.00193 -0.00847 2.04705 R25 2.19513 -0.04332 -0.15676 0.02620 -0.13055 2.06458 R26 2.68502 -0.00672 -0.00466 -0.00232 -0.00692 2.67811 R27 2.70740 -0.01721 -0.01778 -0.00135 -0.01900 2.68840 R28 2.60619 0.00103 0.00167 0.00116 0.00277 2.60896 R29 2.06146 -0.00585 -0.02393 -0.00335 -0.02728 2.03418 R30 2.64183 -0.00205 -0.00210 -0.00576 -0.00798 2.63384 R31 2.04815 -0.00098 -0.00277 0.00071 -0.00206 2.04610 R32 2.64337 -0.00395 -0.00933 -0.00472 -0.01412 2.62926 R33 2.04838 -0.00070 -0.00151 0.00062 -0.00089 2.04749 R34 2.63096 -0.00925 -0.02058 0.00392 -0.01660 2.61436 R35 2.05547 -0.00365 -0.01036 0.00201 -0.00835 2.04711 R36 2.19512 -0.04305 -0.15704 0.02629 -0.13075 2.06437 A1 1.91770 0.00043 -0.00001 0.00222 0.00221 1.91991 A2 1.92671 -0.00018 0.00147 -0.00012 0.00134 1.92805 A3 1.92565 -0.00042 -0.00083 -0.00358 -0.00441 1.92124 A4 1.91361 -0.00004 -0.00096 0.00063 -0.00033 1.91328 A5 1.91259 0.00006 0.00034 0.00025 0.00059 1.91318 A6 1.86695 0.00014 -0.00002 0.00056 0.00054 1.86749 A7 2.03294 0.00192 -0.00274 0.01128 0.00852 2.04146 A8 2.14756 -0.00040 -0.00243 0.00304 0.00059 2.14816 A9 2.10268 -0.00153 0.00510 -0.01433 -0.00924 2.09344 A10 1.92058 -0.00209 -0.00322 -0.00008 -0.00328 1.91730 A11 1.87440 -0.00016 -0.00312 0.00306 -0.00007 1.87434 A12 1.87277 0.00288 -0.00334 0.02179 0.01846 1.89123 A13 1.95759 0.00134 0.00933 -0.00558 0.00375 1.96134 A14 1.97117 -0.00104 -0.00123 -0.01278 -0.01397 1.95720 A15 1.86251 -0.00076 0.00102 -0.00462 -0.00363 1.85888 A16 2.15961 -0.01175 0.01106 -0.02104 -0.01040 2.14921 A17 1.92438 0.00114 -0.01634 0.01989 0.00366 1.92804 A18 1.88328 -0.00889 -0.02795 -0.01139 -0.03966 1.84362 A19 1.88689 0.00650 0.00744 0.02079 0.02817 1.91506 A20 1.80980 0.01380 0.00956 -0.00978 -0.00109 1.80871 A21 1.75373 0.00217 0.01904 0.00272 0.02204 1.77577 A22 1.86875 0.11338 0.15474 0.00319 0.14905 2.01780 A23 2.18898 -0.04628 -0.01448 -0.00563 -0.02771 2.16127 A24 2.22144 -0.06632 -0.14005 0.02127 -0.12481 2.09662 A25 1.99231 0.09274 0.13896 -0.00578 0.13235 2.12467 A26 2.20284 -0.06867 -0.10788 0.00133 -0.10705 2.09579 A27 2.08795 -0.02403 -0.03230 0.00405 -0.02847 2.05948 A28 2.10505 0.00347 0.00187 -0.00011 0.00206 2.10712 A29 2.07982 0.01367 0.02507 -0.00594 0.01895 2.09877 A30 2.09632 -0.01724 -0.02624 0.00623 -0.02015 2.07617 A31 2.09167 0.00308 0.00844 -0.00401 0.00457 2.09623 A32 2.09306 -0.00096 -0.00519 0.00718 0.00184 2.09490 A33 2.09843 -0.00211 -0.00322 -0.00308 -0.00644 2.09198 A34 2.10359 -0.00313 -0.00606 0.00548 -0.00046 2.10313 A35 2.08471 0.00250 0.00708 -0.00496 0.00212 2.08683 A36 2.09457 0.00060 -0.00076 -0.00059 -0.00135 2.09322 A37 2.10168 0.00153 -0.00900 0.00303 -0.00619 2.09550 A38 2.10069 -0.00183 -0.00199 -0.00209 -0.00434 2.09635 A39 2.08016 0.00032 0.01154 -0.00033 0.01093 2.09109 A40 2.07378 0.01904 0.03861 -0.00824 0.03084 2.10461 A41 2.13398 -0.01445 -0.04918 0.00612 -0.04287 2.09111 A42 2.07539 -0.00461 0.00700 0.00222 0.00956 2.08494 A43 2.09774 0.00405 0.04195 -0.00015 0.04121 2.13895 A44 2.13068 -0.01052 -0.03987 -0.00123 -0.04168 2.08900 A45 2.05330 0.00651 -0.00075 0.00226 0.00180 2.05510 A46 2.11762 -0.00513 -0.00791 -0.00030 -0.00787 2.10975 A47 2.09337 0.00096 0.00361 -0.00578 -0.00241 2.09096 A48 2.06871 0.00424 0.00488 0.00695 0.01160 2.08031 A49 2.09727 -0.00201 0.00055 -0.00080 -0.00007 2.09720 A50 2.09268 0.00068 -0.00206 0.00446 0.00228 2.09496 A51 2.09319 0.00133 0.00154 -0.00359 -0.00217 2.09103 A52 2.09561 0.00063 0.00344 0.00064 0.00427 2.09988 A53 2.08976 0.00042 0.00246 -0.00355 -0.00117 2.08860 A54 2.09736 -0.00102 -0.00551 0.00293 -0.00266 2.09470 A55 2.10154 -0.00122 -0.00814 0.00298 -0.00501 2.09653 A56 2.09854 0.00032 -0.00193 0.00012 -0.00220 2.09634 A57 2.08193 0.00095 0.01114 -0.00245 0.00830 2.09023 A58 2.09635 0.00130 0.01600 -0.00621 0.01039 2.10674 A59 2.11309 -0.00391 -0.03043 0.00383 -0.02684 2.08625 A60 2.07364 0.00260 0.01118 0.00236 0.01332 2.08696 D1 -3.14147 -0.00032 -0.00357 -0.00731 -0.01092 3.13080 D2 0.00275 0.00016 0.00681 -0.00354 0.00330 0.00605 D3 -1.02882 -0.00020 -0.00382 -0.00517 -0.00902 -1.03783 D4 2.11540 0.00028 0.00656 -0.00139 0.00520 2.12060 D5 1.03102 -0.00040 -0.00345 -0.00676 -0.01024 1.02078 D6 -2.10795 0.00008 0.00692 -0.00298 0.00397 -2.10397 D7 3.03521 -0.00066 0.05543 -0.08920 -0.03382 3.00139 D8 -1.11260 -0.00038 0.06293 -0.09414 -0.03125 -1.14385 D9 0.88422 0.00006 0.06100 -0.08742 -0.02643 0.85779 D10 -0.10894 -0.00112 0.04527 -0.09285 -0.04755 -0.15649 D11 2.02644 -0.00084 0.05278 -0.09778 -0.04498 1.98146 D12 -2.25992 -0.00040 0.05084 -0.09106 -0.04016 -2.30008 D13 2.81251 -0.00043 0.10192 -0.17129 -0.06916 2.74335 D14 -1.19892 -0.00101 0.10588 -0.13659 -0.03059 -1.22951 D15 0.70080 -0.00240 0.10700 -0.12983 -0.02315 0.67764 D16 0.72709 0.00031 0.10197 -0.17147 -0.06929 0.65780 D17 2.99885 -0.00027 0.10594 -0.13677 -0.03072 2.96813 D18 -1.38462 -0.00166 0.10705 -0.13001 -0.02329 -1.40790 D19 -1.37842 0.00108 0.09464 -0.15210 -0.05726 -1.43567 D20 0.89334 0.00050 0.09860 -0.11740 -0.01868 0.87466 D21 2.79306 -0.00089 0.09972 -0.11064 -0.01125 2.78181 D22 3.13720 -0.00449 0.01123 -0.17902 -0.17444 2.96276 D23 -0.09494 0.00194 0.00698 0.03392 0.04763 -0.04730 D24 0.85022 -0.00197 0.01698 -0.21329 -0.20297 0.64725 D25 -2.38191 0.00446 0.01272 -0.00035 0.01910 -2.36281 D26 -1.00092 -0.01229 -0.01095 -0.21952 -0.23724 -1.23816 D27 2.05013 -0.00587 -0.01521 -0.00657 -0.01516 2.03497 D28 0.63074 0.01179 -0.16676 -0.02982 -0.19696 0.43379 D29 -2.49671 0.00821 -0.12607 0.00339 -0.12273 -2.61944 D30 -2.41811 0.00357 -0.16996 -0.24608 -0.41599 -2.83411 D31 0.73762 -0.00001 -0.12927 -0.21287 -0.34177 0.39586 D32 0.89535 -0.01413 -0.21348 -0.11715 -0.32076 0.57459 D33 -2.30573 -0.01306 -0.15374 -0.09929 -0.24321 -2.54894 D34 -2.35509 0.00293 -0.20240 0.13748 -0.07474 -2.42983 D35 0.72702 0.00400 -0.14266 0.15534 0.00280 0.72982 D36 -3.13834 0.00031 0.00967 0.05255 0.06389 -3.07445 D37 0.07098 0.00274 -0.00285 0.04929 0.04777 0.11875 D38 -0.00987 0.00315 -0.03102 0.02170 -0.00959 -0.01946 D39 -3.08374 0.00558 -0.04354 0.01844 -0.02570 -3.10944 D40 3.07556 0.00152 0.02691 -0.04847 -0.01996 3.05560 D41 -0.05614 0.00385 0.10567 -0.06071 0.04680 -0.00934 D42 -0.05118 -0.00306 0.06417 -0.01353 0.05031 -0.00088 D43 3.10030 -0.00072 0.14293 -0.02578 0.11706 -3.06582 D44 0.05390 -0.00138 -0.01900 -0.00840 -0.02737 0.02653 D45 -3.09556 -0.00018 -0.01217 0.00513 -0.00710 -3.10266 D46 3.12712 -0.00262 -0.00479 -0.00559 -0.00995 3.11717 D47 -0.02233 -0.00142 0.00204 0.00795 0.01032 -0.01202 D48 -0.03709 -0.00074 0.03724 -0.01307 0.02397 -0.01312 D49 3.13120 0.00031 0.00526 -0.00954 -0.00421 3.12700 D50 3.11239 -0.00194 0.03039 -0.02670 0.00369 3.11609 D51 -0.00250 -0.00089 -0.00158 -0.02316 -0.02448 -0.02698 D52 -0.02508 0.00121 -0.00302 0.02078 0.01786 -0.00722 D53 -3.12768 0.00075 -0.04798 0.00238 -0.04505 3.11046 D54 3.08966 0.00018 0.02909 0.01716 0.04619 3.13585 D55 -0.01294 -0.00028 -0.01587 -0.00124 -0.01672 -0.02966 D56 0.06816 0.00157 -0.04717 -0.00748 -0.05416 0.01400 D57 -3.08299 -0.00075 -0.12637 0.00438 -0.12098 3.07921 D58 -3.11197 0.00198 -0.00265 0.01067 0.00823 -3.10375 D59 0.02006 -0.00034 -0.08186 0.02252 -0.05860 -0.03854 D60 3.08415 0.00020 0.01614 0.04484 0.06108 -3.13795 D61 0.03348 -0.00078 0.00787 0.03318 0.04126 0.07474 D62 -0.00055 -0.00026 -0.04113 0.02787 -0.01354 -0.01409 D63 -3.05122 -0.00124 -0.04940 0.01622 -0.03336 -3.08458 D64 3.12220 -0.00037 0.02180 -0.04737 -0.02553 3.09668 D65 -0.00379 0.00041 0.09195 -0.04648 0.04569 0.04190 D66 -0.07742 0.00061 0.07995 -0.03002 0.04971 -0.02771 D67 3.07976 0.00140 0.15010 -0.02913 0.12093 -3.08249 D68 0.06446 -0.00041 -0.01772 -0.00491 -0.02269 0.04177 D69 -3.08732 -0.00029 -0.01325 0.00249 -0.01071 -3.09804 D70 3.11637 0.00040 -0.00961 0.00594 -0.00369 3.11268 D71 -0.03541 0.00052 -0.00513 0.01335 0.00829 -0.02712 D72 -0.05094 0.00043 0.03912 -0.01621 0.02298 -0.02796 D73 3.12276 -0.00032 0.00398 -0.01726 -0.01310 3.10966 D74 3.10085 0.00031 0.03466 -0.02366 0.01100 3.11184 D75 -0.00864 -0.00044 -0.00049 -0.02471 -0.02508 -0.03372 D76 -0.02773 0.00019 0.00046 0.01329 0.01389 -0.01384 D77 -3.11689 -0.00093 -0.05172 -0.00102 -0.05265 3.11364 D78 3.08162 0.00096 0.03573 0.01422 0.05012 3.13174 D79 -0.00755 -0.00015 -0.01645 -0.00009 -0.01642 -0.02396 D80 0.09210 -0.00070 -0.06063 0.01017 -0.05039 0.04171 D81 -3.06474 -0.00153 -0.13139 0.00931 -0.12199 3.09646 D82 -3.10142 0.00038 -0.00891 0.02441 0.01561 -3.08582 D83 0.02493 -0.00044 -0.07966 0.02355 -0.05600 -0.03107 Item Value Threshold Converged? Maximum Force 0.113380 0.000450 NO RMS Force 0.015844 0.000300 NO Maximum Displacement 1.219553 0.001800 NO RMS Displacement 0.346755 0.001200 NO Predicted change in Energy=-3.832601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322734 -0.070579 -0.158236 2 6 0 0.184278 -0.323583 1.320211 3 6 0 1.328179 0.163139 2.219540 4 6 0 0.937669 0.007525 3.682334 5 6 0 1.937940 -0.091751 4.789368 6 6 0 1.396447 -0.003145 6.135144 7 6 0 0.049622 -0.348833 6.422500 8 6 0 -0.465219 -0.182471 7.690651 9 6 0 0.328246 0.360215 8.702833 10 6 0 1.647242 0.723383 8.448194 11 6 0 2.185435 0.540132 7.186807 12 1 0 3.202492 0.882382 6.981679 13 1 0 2.248484 1.170617 9.230452 14 1 0 -0.089431 0.499706 9.692782 15 1 0 -1.482665 -0.483384 7.906128 16 1 0 -0.573839 -0.792002 5.658460 17 6 0 3.377556 -0.107293 4.581143 18 6 0 4.003442 0.604988 3.527883 19 6 0 5.373096 0.562500 3.359629 20 6 0 6.157620 -0.226378 4.199146 21 6 0 5.571406 -0.950149 5.232754 22 6 0 4.206016 -0.877852 5.443583 23 1 0 3.749214 -1.482431 6.230471 24 1 0 6.180715 -1.582503 5.867086 25 1 0 7.228340 -0.277088 4.041270 26 1 0 5.841011 1.143988 2.575237 27 1 0 3.415311 1.240181 2.888074 28 1 0 0.162563 0.728989 3.949519 29 1 0 0.385898 -0.948441 3.743261 30 1 0 2.217867 -0.419774 1.961519 31 1 0 1.551222 1.200417 1.961258 32 8 0 -0.763171 -0.896522 1.805764 33 1 0 -0.540741 -0.468924 -0.686363 34 1 0 0.411938 1.001342 -0.356119 35 1 0 1.234307 -0.542523 -0.536258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506316 0.000000 3 C 2.592173 1.534340 0.000000 4 C 3.890273 2.501370 1.521998 0.000000 5 C 5.204626 3.894115 2.653450 1.495301 0.000000 6 C 6.384672 4.975501 3.919727 2.495369 1.453333 7 C 6.592275 5.104127 4.422860 2.902435 2.509772 8 C 7.889133 6.405019 5.767909 4.250977 3.768401 9 C 8.871536 7.415619 6.562910 5.069635 4.255655 10 C 8.743875 7.351500 6.261933 4.871281 3.759782 11 C 7.602124 6.258401 5.054776 3.757915 2.491635 12 H 7.757547 6.528107 5.168010 4.096398 2.711872 13 H 9.664189 8.310565 7.142469 5.818302 4.627444 14 H 9.876116 8.417403 7.613950 6.117407 5.338869 15 H 8.274288 6.795480 6.376216 4.892796 4.644148 16 H 5.929439 4.428834 4.044273 2.613232 2.748583 17 C 5.638706 4.569189 3.138511 2.602708 1.454680 18 C 5.252760 4.508002 3.010652 3.127264 2.518549 19 C 6.187271 5.645193 4.221451 4.481646 3.777896 20 C 7.284020 6.631631 5.233934 5.250685 4.262884 21 C 7.575288 6.687431 5.322016 4.979203 3.759723 22 C 6.863814 5.786518 4.445229 3.816803 2.487995 23 H 7.385774 6.177568 4.965569 4.076488 2.700274 24 H 8.538522 7.629955 6.316563 5.898378 4.624387 25 H 8.084918 7.551499 6.190671 6.307328 5.346245 26 H 6.276817 5.977247 4.631872 5.153636 4.654394 27 H 4.534549 3.917031 2.441942 2.879062 2.751651 28 H 4.187913 2.832250 2.161405 1.092102 2.128597 29 H 3.999539 2.510432 2.108371 1.105457 2.058420 30 H 2.864756 2.134482 1.094490 2.186937 2.860540 31 H 2.759868 2.145240 1.091972 2.182095 3.133282 32 O 2.391373 1.209000 2.380722 2.689177 4.104333 33 H 1.087743 2.138484 3.512355 4.636616 6.022437 34 H 1.093678 2.148799 2.859388 4.192036 5.477187 35 H 1.093891 2.144056 2.846260 4.264630 5.390788 6 7 8 9 10 6 C 0.000000 7 C 1.419863 0.000000 8 C 2.432604 1.378748 0.000000 9 C 2.804659 2.404226 1.395925 0.000000 10 C 2.437405 2.793828 2.420110 1.391575 0.000000 11 C 1.422550 2.436416 2.793202 2.404133 1.383593 12 H 2.182333 3.430621 3.884412 3.390622 2.143537 13 H 3.418277 3.876638 3.400885 2.149988 1.083253 14 H 3.888121 3.381435 2.148281 1.083472 2.148270 15 H 3.414133 2.137093 1.082671 2.150767 3.398006 16 H 2.175213 1.081138 2.124412 3.377805 3.874559 17 C 2.520032 3.811047 4.943846 5.148319 4.317186 18 C 3.736851 4.992121 6.157732 6.351935 5.456662 19 C 4.882333 6.208952 7.307439 7.351276 6.308833 20 C 5.144578 6.501225 7.486957 7.389783 6.268969 21 C 4.375090 5.680420 6.562883 6.422556 5.342175 22 C 3.022755 4.302760 5.230039 5.214654 4.258987 23 H 2.780807 3.874132 4.645801 4.605534 3.768581 24 H 5.045339 6.278592 7.032348 6.787268 5.703649 25 H 6.202446 7.563689 8.515738 8.351504 7.181266 26 H 5.808872 7.111267 8.227726 8.279632 7.228847 27 H 4.020588 5.132737 6.336181 6.641967 5.857310 28 H 2.614468 2.700016 3.901402 4.770475 4.737339 29 H 2.763313 2.766032 4.110109 5.129645 5.149989 30 H 4.274044 4.960511 6.330736 7.044456 6.611307 31 H 4.346704 4.955567 6.229314 6.902929 6.505161 32 O 4.919919 4.719623 5.935532 7.095078 7.249556 33 H 7.106518 7.134345 8.382250 9.465707 9.468316 34 H 6.641893 6.921265 8.180545 9.081996 8.894896 35 H 6.695134 7.061537 8.408333 9.327202 9.082589 11 12 13 14 15 11 C 0.000000 12 H 1.092528 0.000000 13 H 2.139619 2.459713 0.000000 14 H 3.384754 4.281738 2.475827 0.000000 15 H 3.875560 4.966953 4.290808 2.469757 0.000000 16 H 3.424036 4.337643 4.957470 4.263673 2.444018 17 C 2.937652 2.602437 4.952164 6.206231 5.900740 18 C 4.086206 3.556286 5.993254 7.400586 7.102884 19 C 4.980861 4.234748 6.678291 8.363730 8.292527 20 C 5.029106 4.207686 6.522804 8.350621 8.495983 21 C 4.183786 3.468236 5.614361 7.351123 7.558090 22 C 3.021963 2.543860 4.729538 6.197114 6.211347 23 H 2.729606 2.540779 4.276767 5.536394 5.583770 24 H 4.712696 4.023404 5.861257 7.634544 8.005820 25 H 5.999429 5.118381 7.336376 9.278619 9.532120 26 H 5.915611 5.142659 7.562991 9.286801 9.203422 27 H 4.525679 4.114719 6.449192 7.689965 7.220922 28 H 3.822004 4.296358 5.695116 5.753359 4.453244 29 H 4.160792 4.666097 6.170000 6.141650 4.586641 30 H 5.312825 5.278930 7.440945 8.120437 7.002597 31 H 5.305145 5.294569 7.302618 7.934683 6.883396 32 O 6.301895 6.758778 8.274607 8.037937 6.156525 33 H 8.392678 8.639253 10.431255 10.434011 8.643977 34 H 7.762329 7.851409 9.762371 10.073898 8.605735 35 H 7.856369 7.900854 9.967549 10.366860 8.869010 16 17 18 19 20 16 H 0.000000 17 C 4.152465 0.000000 18 C 5.238554 1.417192 0.000000 19 C 6.518078 2.433701 1.380604 0.000000 20 C 6.911011 2.808711 2.404630 1.393770 0.000000 21 C 6.162003 2.438849 2.789902 2.415789 1.391344 22 C 4.785453 1.422642 2.430999 2.789186 2.404537 23 H 4.415051 2.179316 3.424315 3.880783 3.391809 24 H 6.803853 3.418712 3.872661 3.397150 2.149799 25 H 7.984638 3.892150 3.382543 2.147435 1.083485 26 H 7.375949 3.414377 2.138858 1.082747 2.148307 27 H 5.264801 2.164161 1.076440 2.124744 3.374902 28 H 2.403369 3.381493 3.865942 5.246460 6.075833 29 H 2.147920 3.218632 3.942861 5.225156 5.834550 30 H 4.647532 2.881832 2.586874 3.588182 4.534978 31 H 4.706901 3.450999 2.970224 4.119357 5.316275 32 O 3.858762 5.046903 5.285909 6.495923 7.353551 33 H 6.353130 6.574987 6.289893 7.239292 8.294279 34 H 6.353189 5.865196 5.304854 6.213892 7.434420 35 H 6.458032 5.565136 5.049964 5.790388 6.838348 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 H 2.144563 1.092418 0.000000 24 H 1.083284 2.139001 2.460541 0.000000 25 H 2.148971 3.385534 4.283664 2.476940 0.000000 26 H 3.394185 3.871492 4.963308 4.287822 2.468480 27 H 3.865724 3.412023 4.323855 4.948688 4.262764 28 H 5.807046 4.600399 4.791365 6.725935 7.137634 29 H 5.395191 4.182030 4.217019 6.204238 6.881754 30 H 4.714712 4.035758 4.658134 5.684150 5.426838 31 H 5.611551 4.847032 5.500456 6.665759 6.224078 32 O 7.202361 6.158481 6.346884 8.073565 8.321385 33 H 8.522081 7.763708 8.202042 9.453344 9.096480 34 H 7.852639 7.180734 7.790360 8.870362 8.211867 35 H 7.228976 6.685955 7.279890 8.157900 7.546699 26 27 28 29 30 26 H 0.000000 27 H 2.447680 0.000000 28 H 5.857102 3.459530 0.000000 29 H 5.958254 3.833895 1.704756 0.000000 30 H 3.993641 2.246737 3.081570 2.609637 0.000000 31 H 4.333871 2.082162 2.470587 3.025079 1.751980 32 O 6.954925 4.816286 2.845163 2.253209 3.022935 33 H 7.346174 5.598927 4.839529 4.550842 3.824083 34 H 6.171550 4.427424 4.321445 4.539521 3.263801 35 H 5.809255 4.434057 4.784096 4.381650 2.687257 31 32 33 34 35 31 H 0.000000 32 O 3.126939 0.000000 33 H 3.764692 2.538309 0.000000 34 H 2.589949 3.107492 1.782790 0.000000 35 H 3.062003 3.098436 1.782903 1.758482 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.884026 -1.256354 0.212289 2 6 0 -3.438843 -1.539077 -0.104728 3 6 0 -2.411709 -0.486649 0.332984 4 6 0 -1.002236 -1.018375 0.115885 5 6 0 0.191239 -0.131090 -0.039887 6 6 0 1.480612 -0.800861 -0.006682 7 6 0 1.619931 -2.170425 -0.354382 8 6 0 2.838194 -2.805846 -0.240273 9 6 0 3.945970 -2.112996 0.251049 10 6 0 3.837257 -0.774258 0.614980 11 6 0 2.627234 -0.116312 0.483521 12 1 0 2.537460 0.917031 0.826684 13 1 0 4.693473 -0.250625 1.022581 14 1 0 4.895871 -2.624693 0.349861 15 1 0 2.940069 -3.840447 -0.542596 16 1 0 0.779850 -2.717933 -0.758558 17 6 0 0.123461 1.321907 -0.057263 18 6 0 -0.831051 2.049832 0.696040 19 6 0 -0.867095 3.429215 0.650516 20 6 0 0.008582 4.125551 -0.180687 21 6 0 0.946899 3.438986 -0.944904 22 6 0 1.027020 2.059797 -0.871516 23 1 0 1.737943 1.526468 -1.506752 24 1 0 1.608537 3.981461 -1.609329 25 1 0 -0.046569 5.206386 -0.232589 26 1 0 -1.575489 3.973283 1.262488 27 1 0 -1.495950 1.528977 1.363380 28 1 0 -0.779665 -1.813419 0.830766 29 1 0 -1.038053 -1.576643 -0.837576 30 1 0 -2.607833 0.422000 -0.244770 31 1 0 -2.600432 -0.236037 1.378919 32 8 0 -3.073805 -2.531242 -0.691274 33 1 0 -5.510876 -2.065572 -0.155690 34 1 0 -5.024158 -1.144713 1.291191 35 1 0 -5.192371 -0.313858 -0.249472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4327332 0.3277632 0.1962822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1195.8001019401 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.15D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.53D-07 NBFU= 585 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998826 -0.005417 -0.003356 -0.048030 Ang= -5.55 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996103 0.005958 0.007092 0.087715 Ang= 10.12 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) = -733.218729044 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0044 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 -0.000626937 -0.000030570 0.000481471 2 6 -0.000020984 -0.000194075 -0.000256550 3 6 0.000239746 -0.000741615 -0.001428123 4 6 0.001776993 -0.008381523 0.002052959 5 6 0.003507875 0.023071202 0.005382767 6 6 0.006389651 -0.004081174 -0.003187733 7 6 0.001713266 -0.001392182 -0.000373938 8 6 -0.000357171 -0.001004040 -0.001147557 9 6 0.000103402 -0.000255321 0.001755458 10 6 0.001581295 0.001145586 -0.000471419 11 6 0.004244398 0.001246371 -0.002402943 12 1 -0.007844652 -0.002295899 0.001607743 13 1 -0.000191369 -0.000454995 -0.000350618 14 1 0.000271703 0.000234381 -0.000013568 15 1 -0.000033287 0.000414942 -0.000563108 16 1 -0.000127688 -0.000092446 -0.000118437 17 6 -0.005679048 -0.007635263 0.002615849 18 6 -0.001786820 -0.000122719 0.001290051 19 6 0.000032726 0.001106455 0.000342127 20 6 0.001486214 0.000127421 -0.000492020 21 6 -0.001118435 -0.001780863 0.002179851 22 6 -0.004823448 -0.004519073 0.001659330 23 1 0.002828384 0.004176793 -0.005077504 24 1 -0.000305038 0.000656766 0.000037926 25 1 -0.000130349 -0.000213197 0.000301844 26 1 -0.000651678 0.000057023 -0.000095457 27 1 0.000559913 0.001099862 -0.000212081 28 1 0.002204575 0.001307571 0.000134977 29 1 -0.001284218 -0.000347854 -0.001405415 30 1 -0.001474417 -0.000239272 -0.000810090 31 1 0.000159803 0.000308072 -0.000561130 32 8 -0.000848682 -0.001124693 -0.001077879 33 1 0.000094983 -0.000092853 0.000047095 34 1 -0.000002558 -0.000020164 0.000184826 35 1 0.000111851 0.000067346 -0.000028703 ------------------------------------------------------------------- Cartesian Forces: Max 0.023071202 RMS 0.003184933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009777993 RMS 0.001972431 Search for a local minimum. Step number 9 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 7 DE= 1.40D-03 DEPred=-3.83D-03 R=-3.64D-01 Trust test=-3.64D-01 RLast= 7.74D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62018. Iteration 1 RMS(Cart)= 0.11133496 RMS(Int)= 0.00530796 Iteration 2 RMS(Cart)= 0.00778474 RMS(Int)= 0.00024278 Iteration 3 RMS(Cart)= 0.00004917 RMS(Int)= 0.00024196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84652 -0.00072 0.00100 0.00000 0.00100 2.84752 R2 2.05554 -0.00006 -0.00006 0.00000 -0.00006 2.05548 R3 2.06675 -0.00005 0.00010 0.00000 0.00010 2.06685 R4 2.06715 0.00007 -0.00012 0.00000 -0.00012 2.06704 R5 2.89948 0.00179 0.00729 0.00000 0.00729 2.90677 R6 2.28468 0.00077 -0.00104 0.00000 -0.00104 2.28363 R7 2.87616 0.00249 0.00480 0.00000 0.00480 2.88096 R8 2.06829 -0.00088 -0.00132 0.00000 -0.00132 2.06696 R9 2.06353 0.00046 0.00071 0.00000 0.00071 2.06424 R10 2.82571 0.00112 0.00282 0.00000 0.00282 2.82853 R11 2.06377 -0.00067 0.00321 0.00000 0.00321 2.06699 R12 2.08901 0.00086 -0.00888 0.00000 -0.00888 2.08013 R13 2.74640 -0.00742 -0.00880 0.00000 -0.00880 2.73761 R14 2.74895 -0.00978 -0.02431 0.00000 -0.02431 2.72463 R15 2.68315 -0.00149 -0.00256 0.00000 -0.00256 2.68059 R16 2.68823 -0.00266 -0.00388 0.00000 -0.00389 2.68434 R17 2.60546 -0.00035 0.00106 0.00000 0.00106 2.60652 R18 2.04305 0.00019 -0.00106 0.00000 -0.00106 2.04200 R19 2.63792 0.00158 0.00220 0.00000 0.00220 2.64012 R20 2.04595 -0.00020 -0.00044 0.00000 -0.00044 2.04551 R21 2.62970 0.00042 -0.00025 0.00000 -0.00024 2.62945 R22 2.04746 -0.00009 -0.00057 0.00000 -0.00057 2.04690 R23 2.61461 -0.00089 -0.00133 0.00000 -0.00133 2.61328 R24 2.04705 -0.00055 -0.00179 0.00000 -0.00179 2.04527 R25 2.06458 -0.00832 -0.02511 0.00000 -0.02511 2.03947 R26 2.67811 -0.00128 0.00114 0.00000 0.00114 2.67924 R27 2.68840 -0.00288 -0.00025 0.00000 -0.00024 2.68816 R28 2.60896 0.00041 -0.00059 0.00000 -0.00059 2.60837 R29 2.03418 0.00047 0.00072 0.00000 0.00072 2.03490 R30 2.63384 0.00168 0.00353 0.00000 0.00353 2.63737 R31 2.04610 -0.00018 -0.00060 0.00000 -0.00060 2.04550 R32 2.62926 0.00126 0.00244 0.00000 0.00244 2.63170 R33 2.04749 -0.00016 -0.00047 0.00000 -0.00047 2.04702 R34 2.61436 -0.00140 -0.00363 0.00000 -0.00363 2.61074 R35 2.04711 -0.00053 -0.00183 0.00000 -0.00183 2.04528 R36 2.06437 -0.00715 -0.02518 0.00000 -0.02518 2.03919 A1 1.91991 0.00001 -0.00138 0.00000 -0.00138 1.91854 A2 1.92805 -0.00027 0.00016 0.00000 0.00016 1.92821 A3 1.92124 0.00007 0.00217 0.00000 0.00217 1.92341 A4 1.91328 0.00015 -0.00044 0.00000 -0.00044 1.91284 A5 1.91318 0.00000 -0.00014 0.00000 -0.00014 1.91304 A6 1.86749 0.00003 -0.00035 0.00000 -0.00035 1.86714 A7 2.04146 -0.00063 -0.00714 0.00000 -0.00714 2.03432 A8 2.14816 -0.00132 -0.00202 0.00000 -0.00201 2.14614 A9 2.09344 0.00195 0.00918 0.00000 0.00918 2.10262 A10 1.91730 0.00025 -0.00014 0.00000 -0.00015 1.91715 A11 1.87434 -0.00135 -0.00207 0.00000 -0.00207 1.87227 A12 1.89123 0.00010 -0.01371 0.00000 -0.01371 1.87751 A13 1.96134 0.00097 0.00399 0.00000 0.00400 1.96534 A14 1.95720 -0.00009 0.00784 0.00000 0.00785 1.96505 A15 1.85888 0.00003 0.00294 0.00000 0.00299 1.86187 A16 2.14921 0.00696 0.01394 0.00000 0.01399 2.16320 A17 1.92804 -0.00145 -0.01333 0.00000 -0.01335 1.91469 A18 1.84362 -0.00379 0.00568 0.00000 0.00579 1.84942 A19 1.91506 -0.00372 -0.01244 0.00000 -0.01246 1.90260 A20 1.80871 -0.00015 0.00715 0.00000 0.00726 1.81597 A21 1.77577 0.00137 -0.00079 0.00000 -0.00082 1.77495 A22 2.01780 0.00182 0.01228 0.00000 0.01400 2.03180 A23 2.16127 0.00516 0.00739 0.00000 0.00911 2.17038 A24 2.09662 -0.00632 -0.01737 0.00000 -0.01565 2.08097 A25 2.12467 -0.00199 0.01196 0.00000 0.01198 2.13665 A26 2.09579 0.00175 -0.00661 0.00000 -0.00658 2.08921 A27 2.05948 0.00029 -0.00420 0.00000 -0.00417 2.05531 A28 2.10712 0.00003 -0.00001 0.00000 -0.00001 2.10711 A29 2.09877 0.00002 0.00521 0.00000 0.00521 2.10398 A30 2.07617 -0.00005 -0.00526 0.00000 -0.00527 2.07091 A31 2.09623 -0.00010 0.00288 0.00000 0.00290 2.09913 A32 2.09490 -0.00037 -0.00465 0.00000 -0.00466 2.09025 A33 2.09198 0.00048 0.00182 0.00000 0.00182 2.09380 A34 2.10313 -0.00089 -0.00381 0.00000 -0.00380 2.09933 A35 2.08683 0.00077 0.00347 0.00000 0.00347 2.09030 A36 2.09322 0.00011 0.00032 0.00000 0.00032 2.09354 A37 2.09550 -0.00043 -0.00225 0.00000 -0.00224 2.09326 A38 2.09635 0.00026 0.00135 0.00000 0.00135 2.09770 A39 2.09109 0.00017 0.00103 0.00000 0.00104 2.09213 A40 2.10461 0.00110 0.00700 0.00000 0.00701 2.11163 A41 2.09111 -0.00043 -0.00669 0.00000 -0.00668 2.08443 A42 2.08494 -0.00068 -0.00119 0.00000 -0.00117 2.08377 A43 2.13895 0.00331 0.00283 0.00000 0.00282 2.14177 A44 2.08900 -0.00478 -0.00113 0.00000 -0.00114 2.08786 A45 2.05510 0.00148 -0.00162 0.00000 -0.00158 2.05352 A46 2.10975 -0.00127 -0.00047 0.00000 -0.00044 2.10931 A47 2.09096 0.00150 0.00394 0.00000 0.00393 2.09489 A48 2.08031 -0.00028 -0.00389 0.00000 -0.00390 2.07641 A49 2.09720 0.00017 0.00041 0.00000 0.00043 2.09763 A50 2.09496 -0.00073 -0.00281 0.00000 -0.00281 2.09214 A51 2.09103 0.00056 0.00239 0.00000 0.00238 2.09341 A52 2.09988 -0.00053 -0.00032 0.00000 -0.00030 2.09957 A53 2.08860 0.00063 0.00239 0.00000 0.00238 2.09098 A54 2.09470 -0.00010 -0.00208 0.00000 -0.00209 2.09262 A55 2.09653 -0.00093 -0.00240 0.00000 -0.00238 2.09415 A56 2.09634 0.00056 0.00006 0.00000 0.00005 2.09639 A57 2.09023 0.00037 0.00239 0.00000 0.00239 2.09261 A58 2.10674 0.00108 0.00439 0.00000 0.00442 2.11116 A59 2.08625 -0.00074 -0.00395 0.00000 -0.00396 2.08229 A60 2.08696 -0.00030 -0.00069 0.00000 -0.00071 2.08625 D1 3.13080 -0.00012 0.00436 0.00000 0.00436 3.13516 D2 0.00605 0.00000 0.00256 0.00000 0.00256 0.00861 D3 -1.03783 -0.00010 0.00301 0.00000 0.00301 -1.03482 D4 2.12060 0.00003 0.00121 0.00000 0.00121 2.12181 D5 1.02078 -0.00018 0.00402 0.00000 0.00402 1.02480 D6 -2.10397 -0.00005 0.00222 0.00000 0.00222 -2.10175 D7 3.00139 -0.00045 0.05848 0.00000 0.05848 3.05987 D8 -1.14385 0.00004 0.06197 0.00000 0.06198 -1.08188 D9 0.85779 -0.00056 0.05767 0.00000 0.05767 0.91546 D10 -0.15649 -0.00060 0.06013 0.00000 0.06012 -0.09637 D11 1.98146 -0.00011 0.06361 0.00000 0.06362 2.04508 D12 -2.30008 -0.00071 0.05932 0.00000 0.05931 -2.24077 D13 2.74335 -0.00008 0.11186 0.00000 0.11183 2.85518 D14 -1.22951 -0.00024 0.09062 0.00000 0.09062 -1.13889 D15 0.67764 -0.00115 0.08677 0.00000 0.08679 0.76443 D16 0.65780 0.00082 0.11198 0.00000 0.11195 0.76975 D17 2.96813 0.00067 0.09074 0.00000 0.09073 3.05886 D18 -1.40790 -0.00025 0.08688 0.00000 0.08690 -1.32100 D19 -1.43567 0.00016 0.09955 0.00000 0.09954 -1.33613 D20 0.87466 0.00000 0.07831 0.00000 0.07832 0.95298 D21 2.78181 -0.00091 0.07446 0.00000 0.07449 2.85630 D22 2.96276 0.00447 0.11579 0.00000 0.11544 3.07820 D23 -0.04730 -0.00078 -0.02482 0.00000 -0.02442 -0.07172 D24 0.64725 0.00376 0.13737 0.00000 0.13700 0.78425 D25 -2.36281 -0.00149 -0.00324 0.00000 -0.00286 -2.36567 D26 -1.23816 0.00367 0.13972 0.00000 0.13931 -1.09885 D27 2.03497 -0.00158 -0.00089 0.00000 -0.00055 2.03442 D28 0.43379 -0.00142 0.00930 0.00000 0.00903 0.44282 D29 -2.61944 -0.00204 -0.00920 0.00000 -0.00943 -2.62887 D30 -2.83411 0.00452 0.14298 0.00000 0.14321 -2.69090 D31 0.39586 0.00390 0.12448 0.00000 0.12475 0.52060 D32 0.57459 0.00580 0.05446 0.00000 0.05478 0.62937 D33 -2.54894 0.00532 0.04680 0.00000 0.04712 -2.50182 D34 -2.42983 -0.00030 -0.09061 0.00000 -0.09094 -2.52077 D35 0.72982 -0.00078 -0.09828 0.00000 -0.09860 0.63123 D36 -3.07445 -0.00054 -0.03308 0.00000 -0.03304 -3.10749 D37 0.11875 -0.00055 -0.03156 0.00000 -0.03153 0.08722 D38 -0.01946 0.00015 -0.01504 0.00000 -0.01505 -0.03451 D39 -3.10944 0.00014 -0.01352 0.00000 -0.01354 -3.12299 D40 3.05560 0.00035 0.03059 0.00000 0.03064 3.08624 D41 -0.00934 0.00045 0.04248 0.00000 0.04254 0.03320 D42 -0.00088 -0.00013 0.01223 0.00000 0.01221 0.01133 D43 -3.06582 -0.00004 0.02412 0.00000 0.02411 -3.04171 D44 0.02653 -0.00016 0.00412 0.00000 0.00412 0.03065 D45 -3.10266 -0.00029 -0.00383 0.00000 -0.00385 -3.10651 D46 3.11717 -0.00015 0.00293 0.00000 0.00294 3.12012 D47 -0.01202 -0.00028 -0.00502 0.00000 -0.00502 -0.01704 D48 -0.01312 0.00014 0.01033 0.00000 0.01032 -0.00280 D49 3.12700 -0.00004 0.00617 0.00000 0.00617 3.13316 D50 3.11609 0.00027 0.01827 0.00000 0.01826 3.13435 D51 -0.02698 0.00009 0.01411 0.00000 0.01411 -0.01287 D52 -0.00722 -0.00011 -0.01312 0.00000 -0.01313 -0.02035 D53 3.11046 0.00005 -0.00453 0.00000 -0.00453 3.10593 D54 3.13585 0.00007 -0.00896 0.00000 -0.00897 3.12688 D55 -0.02966 0.00023 -0.00037 0.00000 -0.00037 -0.03002 D56 0.01400 0.00011 0.00167 0.00000 0.00168 0.01568 D57 3.07921 0.00003 -0.01048 0.00000 -0.01046 3.06875 D58 -3.10375 -0.00004 -0.00690 0.00000 -0.00690 -3.11065 D59 -0.03854 -0.00013 -0.01905 0.00000 -0.01904 -0.05758 D60 -3.13795 -0.00074 -0.02696 0.00000 -0.02696 3.11827 D61 0.07474 0.00005 -0.02026 0.00000 -0.02028 0.05447 D62 -0.01409 -0.00034 -0.01943 0.00000 -0.01945 -0.03354 D63 -3.08458 0.00045 -0.01274 0.00000 -0.01276 -3.09734 D64 3.09668 0.00069 0.03058 0.00000 0.03057 3.12725 D65 0.04190 0.00024 0.03389 0.00000 0.03389 0.07579 D66 -0.02771 0.00021 0.02327 0.00000 0.02326 -0.00445 D67 -3.08249 -0.00024 0.02657 0.00000 0.02657 -3.05592 D68 0.04177 0.00026 0.00208 0.00000 0.00207 0.04384 D69 -3.09804 0.00025 -0.00232 0.00000 -0.00232 -3.10036 D70 3.11268 -0.00045 -0.00421 0.00000 -0.00423 3.10845 D71 -0.02712 -0.00046 -0.00861 0.00000 -0.00863 -0.03575 D72 -0.02796 -0.00010 0.01223 0.00000 0.01223 -0.01573 D73 3.10966 0.00003 0.01082 0.00000 0.01083 3.12048 D74 3.11184 -0.00010 0.01663 0.00000 0.01662 3.12847 D75 -0.03372 0.00004 0.01522 0.00000 0.01522 -0.01850 D76 -0.01384 0.00002 -0.00830 0.00000 -0.00829 -0.02213 D77 3.11364 0.00033 -0.00235 0.00000 -0.00234 3.11130 D78 3.13174 -0.00012 -0.00690 0.00000 -0.00690 3.12484 D79 -0.02396 0.00019 -0.00095 0.00000 -0.00095 -0.02491 D80 0.04171 -0.00008 -0.00978 0.00000 -0.00977 0.03194 D81 3.09646 0.00035 -0.01325 0.00000 -0.01325 3.08320 D82 -3.08582 -0.00038 -0.01570 0.00000 -0.01570 -3.10151 D83 -0.03107 0.00004 -0.01918 0.00000 -0.01918 -0.05025 Item Value Threshold Converged? Maximum Force 0.009778 0.000450 NO RMS Force 0.001972 0.000300 NO Maximum Displacement 0.531082 0.001800 NO RMS Displacement 0.113134 0.001200 NO Predicted change in Energy=-8.664249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279583 -0.116793 -0.183185 2 6 0 0.106933 -0.234567 1.309095 3 6 0 1.322937 0.139305 2.173738 4 6 0 0.946992 0.077466 3.649900 5 6 0 1.944290 0.031631 4.765107 6 6 0 1.408067 0.057399 6.110644 7 6 0 0.098874 -0.395039 6.416377 8 6 0 -0.390961 -0.317579 7.703451 9 6 0 0.385913 0.243478 8.720084 10 6 0 1.661458 0.725747 8.443454 11 6 0 2.173286 0.628270 7.162473 12 1 0 3.135050 1.065335 6.941699 13 1 0 2.249100 1.189975 9.224836 14 1 0 -0.009917 0.307310 9.726317 15 1 0 -1.379941 -0.697284 7.925748 16 1 0 -0.516136 -0.852214 5.654536 17 6 0 3.371782 -0.044931 4.577402 18 6 0 4.041777 0.616339 3.517226 19 6 0 5.413984 0.539139 3.389573 20 6 0 6.158730 -0.238272 4.277709 21 6 0 5.525984 -0.926448 5.309926 22 6 0 4.158326 -0.820264 5.473924 23 1 0 3.668177 -1.398695 6.241786 24 1 0 6.102809 -1.550808 5.979892 25 1 0 7.233141 -0.310156 4.159914 26 1 0 5.913015 1.081381 2.596730 27 1 0 3.489638 1.246265 2.840555 28 1 0 0.198745 0.843671 3.872301 29 1 0 0.363393 -0.847404 3.775185 30 1 0 2.129796 -0.552747 1.916023 31 1 0 1.652995 1.134122 1.866128 32 8 0 -0.917587 -0.615486 1.824462 33 1 0 -0.638177 -0.411872 -0.686937 34 1 0 0.535504 0.910208 -0.458905 35 1 0 1.103666 -0.752608 -0.519466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506844 0.000000 3 C 2.590224 1.538198 0.000000 4 C 3.895601 2.506477 1.524537 0.000000 5 C 5.222918 3.923106 2.666996 1.496794 0.000000 6 C 6.396570 4.983279 3.938678 2.503649 1.448679 7 C 6.607897 5.109809 4.447903 2.931887 2.512827 8 C 7.917636 6.414247 5.807229 4.286893 3.769511 9 C 8.911190 7.431629 6.613888 5.103836 4.256203 10 C 8.777149 7.364633 6.306175 4.889672 3.753935 11 C 7.622331 6.267084 5.084256 3.761031 2.481085 12 H 7.766279 6.525754 5.184085 4.074239 2.687751 13 H 9.700387 8.323290 7.188857 5.832073 4.617776 14 H 9.922797 8.435455 7.671126 6.155595 5.339338 15 H 8.297336 6.797426 6.410231 4.929274 4.644512 16 H 5.937423 4.433120 4.059711 2.650210 2.761515 17 C 5.677151 4.623530 3.163749 2.599009 1.441814 18 C 5.327723 4.591610 3.069953 3.144150 2.509689 19 C 6.289429 5.752547 4.286582 4.498325 3.766753 20 C 7.380969 6.740692 5.287168 5.258902 4.251106 21 C 7.639014 6.771371 5.351365 4.972997 3.747435 22 C 6.895100 5.839746 4.455495 3.800744 2.475904 23 H 7.376049 6.194279 4.941114 4.037545 2.682946 24 H 8.599411 7.713583 6.339595 5.887494 4.612276 25 H 8.200724 7.675658 6.251193 6.318705 5.334324 26 H 6.395241 6.091003 4.704811 5.174785 4.642694 27 H 4.615776 3.997615 2.522815 2.913104 2.750878 28 H 4.168452 2.782275 2.155239 1.093803 2.122130 29 H 4.026104 2.554005 2.111623 1.100758 2.062009 30 H 2.831964 2.135785 1.093789 2.191466 2.914307 31 H 2.765996 2.138669 1.092347 2.190161 3.115192 32 O 2.390096 1.208447 2.389906 2.699826 4.154094 33 H 1.087714 2.137936 3.511869 4.643314 6.049018 34 H 1.093732 2.149420 2.853971 4.212488 5.481503 35 H 1.093828 2.146039 2.845512 4.254078 5.408178 6 7 8 9 10 6 C 0.000000 7 C 1.418506 0.000000 8 C 2.431901 1.379310 0.000000 9 C 2.808665 2.407729 1.397091 0.000000 10 C 2.439856 2.794077 2.418379 1.391446 0.000000 11 C 1.420492 2.430433 2.786153 2.401857 1.382888 12 H 2.165423 3.409841 3.863350 3.375775 2.131211 13 H 3.418809 3.875975 3.399597 2.149907 1.082308 14 H 3.891815 3.385385 2.151202 1.083172 2.148097 15 H 3.411325 2.134584 1.082439 2.152730 3.397521 16 H 2.176692 1.080578 2.121215 3.378139 3.874266 17 C 2.493488 3.770455 4.899465 5.114725 4.297152 18 C 3.738270 4.997444 6.168132 6.369780 5.472258 19 C 4.866588 6.187457 7.282918 7.333707 6.297459 20 C 5.100576 6.428089 7.391918 7.300150 6.205499 21 C 4.308868 5.564184 6.411702 6.278394 5.242452 22 C 2.956287 4.189055 5.091119 5.089224 4.176435 23 H 2.691748 3.711836 4.447682 4.428538 3.658895 24 H 4.964275 6.129727 6.830853 6.588703 5.565738 25 H 6.154018 7.483087 8.407356 8.245374 7.103904 26 H 5.804368 7.111522 8.232606 8.291345 7.237844 27 H 4.054605 5.194002 6.415014 6.723656 5.916557 28 H 2.662867 2.831377 4.046475 4.888380 4.800924 29 H 2.713739 2.692675 4.034976 5.063848 5.094360 30 H 4.299770 4.939909 6.316948 7.068971 6.667926 31 H 4.385800 5.045631 6.352915 7.026768 6.589997 32 O 4.922682 4.708235 5.910041 7.070115 7.229206 33 H 7.114383 7.141470 8.394558 9.485267 9.484014 34 H 6.681888 7.011691 8.306012 9.204387 8.975176 35 H 6.686340 7.017363 8.368962 9.320764 9.101132 11 12 13 14 15 11 C 0.000000 12 H 1.079239 0.000000 13 H 2.138832 2.452174 0.000000 14 H 3.382703 4.268432 2.476639 0.000000 15 H 3.868476 4.945738 4.291774 2.475525 0.000000 16 H 3.420336 4.320294 4.956220 4.263820 2.434865 17 C 2.927830 2.622715 4.938021 6.170194 5.849433 18 C 4.096246 3.570822 6.009955 7.420548 7.110254 19 C 4.974419 4.253002 6.670110 8.344266 8.262146 20 C 4.995651 4.235431 6.465227 8.248466 8.387517 21 C 4.133965 3.513751 5.526639 7.188384 7.388291 22 C 2.981583 2.599411 4.664284 6.060406 6.057968 23 H 2.681595 2.616399 4.196853 5.346100 5.367606 24 H 4.646292 4.071470 5.735209 7.406330 7.778586 25 H 5.958032 5.140491 7.262540 9.155763 9.408324 26 H 5.919197 5.157141 7.574157 9.301146 9.205938 27 H 4.560008 4.120418 6.503933 7.780889 7.304065 28 H 3.843233 4.253495 5.742257 5.882238 4.614892 29 H 4.114249 4.622495 6.116003 6.073606 4.504323 30 H 5.377912 5.374583 7.514657 8.143633 6.961030 31 H 5.345827 5.287972 7.383025 8.076600 7.019384 32 O 6.292439 6.740559 8.249432 8.007167 6.119326 33 H 8.402348 8.638025 10.447274 10.456949 8.649278 34 H 7.800463 7.845421 9.838166 10.217618 8.749592 35 H 7.878014 7.943578 10.001854 10.360481 8.803012 16 17 18 19 20 16 H 0.000000 17 C 4.114345 0.000000 18 C 5.243979 1.417795 0.000000 19 C 6.498634 2.433652 1.380292 0.000000 20 C 6.842983 2.809675 2.406279 1.395636 0.000000 21 C 6.052395 2.440133 2.792281 2.418315 1.392633 22 C 4.678060 1.422514 2.430243 2.787324 2.402345 23 H 4.260514 2.165803 3.409277 3.864992 3.377431 24 H 6.663657 3.419525 3.874158 3.398839 2.150187 25 H 7.910690 3.892908 3.384707 2.150362 1.083237 26 H 7.377191 3.413137 2.136611 1.082431 2.151173 27 H 5.326192 2.167420 1.076823 2.122394 3.375398 28 H 2.561921 3.369710 3.866090 5.246378 6.070945 29 H 2.074983 3.215263 3.967316 5.251634 5.848889 30 H 4.589893 2.980494 2.754321 3.761576 4.680680 31 H 4.796113 3.419854 2.949662 4.101210 5.291581 32 O 3.858324 5.128635 5.383135 6.623558 7.498998 33 H 6.357914 6.627796 6.374494 7.358737 8.418776 34 H 6.448739 5.858425 5.309419 6.224792 7.441450 35 H 6.383728 5.623453 5.177007 5.960540 6.987925 21 22 23 24 25 21 C 0.000000 22 C 1.381542 0.000000 23 H 2.131391 1.079093 0.000000 24 H 1.082315 2.137922 2.453398 0.000000 25 H 2.148658 3.382502 4.269436 2.475720 0.000000 26 H 3.397440 3.869552 4.947374 4.290713 2.474399 27 H 3.868485 3.413549 4.312315 4.950526 4.263446 28 H 5.794787 4.583902 4.762312 6.710695 7.134196 29 H 5.386466 4.157880 4.160485 6.188408 6.901455 30 H 4.815841 4.104286 4.668455 5.770267 5.580146 31 H 5.577252 4.807547 5.442656 6.628178 6.203662 32 O 7.332446 6.255031 6.415247 8.211479 8.484217 33 H 8.615337 7.818532 8.217403 9.549067 9.244456 34 H 7.845865 7.163647 7.748802 8.860563 8.226853 35 H 7.319080 6.727277 7.260074 8.238338 7.724171 26 27 28 29 30 26 H 0.000000 27 H 2.441187 0.000000 28 H 5.859733 3.472255 0.000000 29 H 5.992267 3.876904 1.701844 0.000000 30 H 4.176899 2.437288 3.083174 2.581373 0.000000 31 H 4.322538 2.082148 2.494782 3.038753 1.753669 32 O 7.080458 4.891032 2.751178 2.345212 3.049404 33 H 7.478663 5.677277 4.802445 4.593840 3.802226 34 H 6.187393 4.441427 4.344788 4.587629 3.212832 35 H 6.016979 4.580185 4.759686 4.359017 2.650376 31 32 33 34 35 31 H 0.000000 32 O 3.109784 0.000000 33 H 3.762673 2.535085 0.000000 34 H 2.589343 3.106925 1.782533 0.000000 35 H 3.090724 3.098108 1.782742 1.758248 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.992965 -0.968095 0.078672 2 6 0 -3.552664 -1.380710 -0.082135 3 6 0 -2.491482 -0.319434 0.254974 4 6 0 -1.098249 -0.929828 0.152350 5 6 0 0.161696 -0.126588 0.064395 6 6 0 1.402862 -0.873638 0.054656 7 6 0 1.478550 -2.216808 -0.395149 8 6 0 2.671156 -2.908410 -0.351884 9 6 0 3.816975 -2.304362 0.171651 10 6 0 3.765469 -0.998995 0.650699 11 6 0 2.581812 -0.286756 0.587050 12 1 0 2.533221 0.699754 1.022015 13 1 0 4.645632 -0.543934 1.086155 14 1 0 4.747371 -2.857750 0.208862 15 1 0 2.718620 -3.921801 -0.729323 16 1 0 0.613449 -2.702014 -0.823898 17 6 0 0.205205 1.312148 -0.019115 18 6 0 -0.711599 2.147619 0.667616 19 6 0 -0.617825 3.522068 0.582161 20 6 0 0.354652 4.110059 -0.227997 21 6 0 1.249075 3.315769 -0.941115 22 6 0 1.192783 1.940033 -0.827816 23 1 0 1.852936 1.329711 -1.424597 24 1 0 1.983923 3.774000 -1.590291 25 1 0 0.410120 5.189073 -0.305806 26 1 0 -1.302299 4.145061 1.143439 27 1 0 -1.448892 1.714855 1.322339 28 1 0 -0.976279 -1.701255 0.918137 29 1 0 -1.097729 -1.529587 -0.770665 30 1 0 -2.636504 0.515838 -0.436158 31 1 0 -2.710703 0.059948 1.255591 32 8 0 -3.221925 -2.476661 -0.469235 33 1 0 -5.647485 -1.793240 -0.193104 34 1 0 -5.191733 -0.666913 1.111159 35 1 0 -5.210953 -0.102878 -0.554053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4348167 0.3258560 0.1952916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1195.4853815961 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.07D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 7.90D-07 NBFU= 585 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999856 -0.001733 -0.001199 -0.016843 Ang= -1.95 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999504 0.003720 0.002185 0.031203 Ang= 3.61 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) = -733.220896938 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0044 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 -0.000592262 0.000420830 0.000281018 2 6 0.001355124 -0.000332969 -0.000518926 3 6 -0.000612521 -0.000505440 -0.000649020 4 6 0.000269146 -0.000955426 0.001418879 5 6 -0.000257260 0.004489826 0.002754633 6 6 0.002632596 -0.000070253 -0.001330740 7 6 0.000361139 -0.000331319 -0.000651275 8 6 -0.000179776 -0.000214055 -0.000660790 9 6 -0.000022490 -0.000345292 0.000446872 10 6 0.000410585 0.000068063 -0.000223448 11 6 -0.001442924 0.000252626 -0.000873239 12 1 0.001198003 -0.000101111 0.000121392 13 1 0.000105914 0.000068763 -0.000012564 14 1 -0.000100652 0.000247479 0.000005973 15 1 0.000012357 -0.000036500 -0.000089861 16 1 -0.000022506 -0.000237809 -0.000751104 17 6 0.000044246 -0.002076038 0.000055530 18 6 -0.001255385 0.000260050 0.000938561 19 6 0.000178993 -0.000059130 0.000250842 20 6 0.000448275 0.000307725 -0.000157697 21 6 -0.000035532 -0.000218055 0.000194732 22 6 -0.001485404 -0.000355416 -0.002350249 23 1 -0.000576727 -0.000091192 0.001604713 24 1 -0.000103993 -0.000102994 0.000141040 25 1 -0.000013414 -0.000165681 -0.000117693 26 1 -0.000165359 0.000248719 0.000058010 27 1 -0.000528559 0.000766182 -0.000552016 28 1 0.001373745 0.000662545 0.000488897 29 1 -0.001252487 -0.000814725 -0.000306445 30 1 0.000286613 0.000116268 0.000109962 31 1 0.000243373 0.000031456 0.000055182 32 8 -0.000376578 -0.000833816 0.000170510 33 1 0.000043327 -0.000068265 0.000005715 34 1 -0.000018343 -0.000015946 0.000089792 35 1 0.000078737 -0.000009100 0.000052811 ------------------------------------------------------------------- Cartesian Forces: Max 0.004489826 RMS 0.000848632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004837854 RMS 0.000727856 Search for a local minimum. Step number 10 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 7 10 ITU= 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00239 0.00427 0.00460 0.00495 Eigenvalues --- 0.00681 0.01123 0.01553 0.01612 0.01801 Eigenvalues --- 0.01936 0.01989 0.02030 0.02037 0.02138 Eigenvalues --- 0.02183 0.02186 0.02197 0.02234 0.02242 Eigenvalues --- 0.02248 0.02273 0.02289 0.02292 0.02501 Eigenvalues --- 0.02744 0.03147 0.04229 0.05129 0.05202 Eigenvalues --- 0.07298 0.07389 0.09041 0.11350 0.12428 Eigenvalues --- 0.13997 0.15292 0.15902 0.15949 0.15984 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16032 0.16081 0.20949 Eigenvalues --- 0.21816 0.21917 0.21994 0.22014 0.22167 Eigenvalues --- 0.23407 0.23644 0.24590 0.24992 0.25019 Eigenvalues --- 0.25341 0.26778 0.28263 0.29161 0.29524 Eigenvalues --- 0.31705 0.33885 0.34300 0.34376 0.34377 Eigenvalues --- 0.34522 0.34753 0.34935 0.35085 0.35270 Eigenvalues --- 0.35575 0.35579 0.35600 0.35611 0.35673 Eigenvalues --- 0.35677 0.36241 0.37109 0.37686 0.38349 Eigenvalues --- 0.39791 0.40088 0.42129 0.44626 0.44963 Eigenvalues --- 0.45300 0.45479 0.47554 0.47646 0.49020 Eigenvalues --- 0.49122 0.63342 1.00480 4.84400 RFO step: Lambda=-2.97407438D-03 EMin= 8.02439906D-04 Quartic linear search produced a step of -0.00303. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.13308510 RMS(Int)= 0.00496208 Iteration 2 RMS(Cart)= 0.00970237 RMS(Int)= 0.00012027 Iteration 3 RMS(Cart)= 0.00004080 RMS(Int)= 0.00011873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84752 -0.00046 0.00000 -0.00161 -0.00161 2.84592 R2 2.05548 -0.00002 -0.00000 -0.00004 -0.00004 2.05544 R3 2.06685 -0.00004 0.00000 -0.00021 -0.00021 2.06664 R4 2.06704 0.00005 -0.00000 0.00021 0.00021 2.06724 R5 2.90677 -0.00023 0.00001 -0.00404 -0.00403 2.90275 R6 2.28363 0.00065 -0.00000 0.00025 0.00025 2.28388 R7 2.88096 0.00044 0.00001 -0.00061 -0.00060 2.88036 R8 2.06696 0.00011 -0.00000 0.00403 0.00403 2.07099 R9 2.06424 0.00009 0.00000 -0.00255 -0.00255 2.06169 R10 2.82853 -0.00149 0.00001 -0.01531 -0.01530 2.81323 R11 2.06699 -0.00038 0.00001 0.00068 0.00068 2.06767 R12 2.08013 0.00131 -0.00002 0.00669 0.00667 2.08680 R13 2.73761 -0.00484 -0.00002 -0.02128 -0.02130 2.71631 R14 2.72463 -0.00339 -0.00005 -0.01004 -0.01008 2.71455 R15 2.68059 -0.00088 -0.00000 -0.00471 -0.00470 2.67589 R16 2.68434 -0.00094 -0.00001 -0.00157 -0.00155 2.68279 R17 2.60652 -0.00048 0.00000 -0.00097 -0.00098 2.60553 R18 2.04200 0.00064 -0.00000 0.00619 0.00618 2.04818 R19 2.64012 0.00070 0.00000 0.00314 0.00311 2.64323 R20 2.04551 -0.00002 -0.00000 0.00052 0.00052 2.04604 R21 2.62945 0.00077 -0.00000 0.00611 0.00610 2.63555 R22 2.04690 0.00006 -0.00000 0.00049 0.00049 2.04738 R23 2.61328 -0.00011 -0.00000 0.00280 0.00282 2.61610 R24 2.04527 0.00008 -0.00000 0.00239 0.00239 2.04765 R25 2.03947 0.00100 -0.00005 0.04352 0.04347 2.08294 R26 2.67924 -0.00104 0.00000 -0.00569 -0.00569 2.67356 R27 2.68816 -0.00153 -0.00000 -0.00470 -0.00467 2.68349 R28 2.60837 0.00018 -0.00000 -0.00040 -0.00044 2.60794 R29 2.03490 0.00107 0.00000 0.01182 0.01182 2.04672 R30 2.63737 0.00046 0.00001 0.00375 0.00372 2.64109 R31 2.04550 0.00001 -0.00000 0.00058 0.00057 2.04607 R32 2.63170 0.00074 0.00000 0.00444 0.00444 2.63614 R33 2.04702 0.00001 -0.00000 0.00035 0.00035 2.04737 R34 2.61074 0.00010 -0.00001 0.00547 0.00550 2.61624 R35 2.04528 0.00009 -0.00000 0.00241 0.00241 2.04769 R36 2.03919 0.00145 -0.00005 0.04445 0.04440 2.08359 A1 1.91854 0.00005 -0.00000 0.00067 0.00067 1.91921 A2 1.92821 -0.00011 0.00000 -0.00092 -0.00092 1.92729 A3 1.92341 -0.00009 0.00000 -0.00098 -0.00098 1.92243 A4 1.91284 0.00007 -0.00000 0.00091 0.00091 1.91374 A5 1.91304 0.00002 -0.00000 0.00015 0.00015 1.91320 A6 1.86714 0.00006 -0.00000 0.00017 0.00017 1.86731 A7 2.03432 0.00038 -0.00001 0.00329 0.00327 2.03759 A8 2.14614 -0.00029 -0.00000 0.00010 0.00008 2.14623 A9 2.10262 -0.00010 0.00002 -0.00329 -0.00328 2.09935 A10 1.91715 -0.00002 -0.00000 0.00051 0.00050 1.91765 A11 1.87227 -0.00041 -0.00000 -0.00446 -0.00447 1.86781 A12 1.87751 0.00068 -0.00003 0.01045 0.01043 1.88794 A13 1.96534 0.00031 0.00001 -0.00250 -0.00251 1.96283 A14 1.96505 -0.00045 0.00001 -0.00218 -0.00219 1.96286 A15 1.86187 -0.00009 0.00001 -0.00139 -0.00138 1.86049 A16 2.16320 -0.00031 0.00003 -0.01919 -0.01916 2.14405 A17 1.91469 0.00069 -0.00002 0.00994 0.00984 1.92453 A18 1.84942 -0.00045 0.00001 0.00563 0.00568 1.85509 A19 1.90260 -0.00052 -0.00002 -0.00100 -0.00103 1.90157 A20 1.81597 0.00049 0.00001 0.00967 0.00973 1.82570 A21 1.77495 0.00019 -0.00000 -0.00176 -0.00180 1.77315 A22 2.03180 -0.00039 0.00002 0.00219 0.00201 2.03382 A23 2.17038 -0.00046 0.00001 -0.00320 -0.00338 2.16700 A24 2.08097 0.00084 -0.00004 0.00075 0.00052 2.08149 A25 2.13665 -0.00323 0.00002 -0.01071 -0.01108 2.12556 A26 2.08921 0.00185 -0.00001 -0.00223 -0.00263 2.08657 A27 2.05531 0.00138 -0.00001 0.01604 0.01563 2.07094 A28 2.10711 -0.00033 -0.00000 -0.00578 -0.00588 2.10123 A29 2.10398 -0.00030 0.00001 -0.00142 -0.00142 2.10256 A30 2.07091 0.00063 -0.00001 0.00646 0.00645 2.07736 A31 2.09913 -0.00029 0.00001 -0.00210 -0.00220 2.09693 A32 2.09025 0.00005 -0.00001 0.00110 0.00115 2.09140 A33 2.09380 0.00024 0.00000 0.00100 0.00105 2.09486 A34 2.09933 0.00002 -0.00001 0.00329 0.00312 2.10246 A35 2.09030 0.00001 0.00001 -0.00239 -0.00240 2.08790 A36 2.09354 -0.00003 0.00000 -0.00079 -0.00081 2.09273 A37 2.09326 -0.00009 -0.00000 0.00038 0.00022 2.09348 A38 2.09770 0.00015 0.00000 0.00175 0.00167 2.09937 A39 2.09213 -0.00006 0.00000 -0.00177 -0.00185 2.09027 A40 2.11163 -0.00069 0.00001 -0.01139 -0.01169 2.09994 A41 2.08443 0.00057 -0.00001 0.00719 0.00686 2.09128 A42 2.08377 0.00014 -0.00000 0.00778 0.00746 2.09123 A43 2.14177 -0.00081 0.00001 -0.00663 -0.00682 2.13495 A44 2.08786 -0.00085 -0.00000 -0.00931 -0.00951 2.07835 A45 2.05352 0.00166 -0.00000 0.01626 0.01605 2.06957 A46 2.10931 -0.00082 -0.00000 -0.00756 -0.00764 2.10167 A47 2.09489 0.00039 0.00001 0.00081 0.00084 2.09573 A48 2.07641 0.00042 -0.00001 0.00638 0.00641 2.08282 A49 2.09763 -0.00001 0.00000 -0.00022 -0.00033 2.09730 A50 2.09214 -0.00021 -0.00001 -0.00080 -0.00075 2.09139 A51 2.09341 0.00023 0.00000 0.00102 0.00107 2.09448 A52 2.09957 -0.00009 -0.00000 0.00178 0.00167 2.10125 A53 2.09098 0.00005 0.00000 -0.00188 -0.00188 2.08910 A54 2.09262 0.00004 -0.00000 0.00018 0.00016 2.09277 A55 2.09415 -0.00021 -0.00000 -0.00048 -0.00063 2.09353 A56 2.09639 0.00029 0.00000 0.00291 0.00276 2.09915 A57 2.09261 -0.00008 0.00000 -0.00220 -0.00235 2.09026 A58 2.11116 -0.00053 0.00001 -0.01047 -0.01078 2.10037 A59 2.08229 0.00028 -0.00001 0.00552 0.00512 2.08740 A60 2.08625 0.00028 -0.00000 0.00891 0.00851 2.09476 D1 3.13516 -0.00008 0.00001 -0.00087 -0.00086 3.13430 D2 0.00861 -0.00004 0.00000 -0.00827 -0.00827 0.00033 D3 -1.03482 -0.00003 0.00001 0.00010 0.00011 -1.03471 D4 2.12181 0.00001 0.00000 -0.00730 -0.00730 2.11451 D5 1.02480 -0.00008 0.00001 -0.00086 -0.00085 1.02395 D6 -2.10175 -0.00005 0.00000 -0.00826 -0.00826 -2.11002 D7 3.05987 -0.00050 0.00011 -0.09753 -0.09741 2.96246 D8 -1.08188 -0.00039 0.00012 -0.10309 -0.10296 -1.18484 D9 0.91546 -0.00037 0.00011 -0.10180 -0.10170 0.81376 D10 -0.09637 -0.00054 0.00011 -0.09029 -0.09018 -0.18655 D11 2.04508 -0.00043 0.00012 -0.09585 -0.09573 1.94935 D12 -2.24077 -0.00040 0.00011 -0.09456 -0.09447 -2.33524 D13 2.85518 -0.00061 0.00021 -0.11378 -0.11356 2.74162 D14 -1.13889 -0.00095 0.00017 -0.12382 -0.12367 -1.26256 D15 0.76443 -0.00065 0.00016 -0.11891 -0.11873 0.64570 D16 0.76975 -0.00028 0.00021 -0.10686 -0.10665 0.66311 D17 3.05886 -0.00062 0.00017 -0.11690 -0.11676 2.94211 D18 -1.32100 -0.00032 0.00016 -0.11199 -0.11181 -1.43281 D19 -1.33613 -0.00006 0.00018 -0.10163 -0.10144 -1.43757 D20 0.95298 -0.00040 0.00015 -0.11167 -0.11155 0.84143 D21 2.85630 -0.00010 0.00014 -0.10676 -0.10661 2.74969 D22 3.07820 0.00114 0.00022 0.05994 0.06019 3.13838 D23 -0.07172 -0.00014 -0.00005 0.02295 0.02296 -0.04877 D24 0.78425 0.00099 0.00026 0.06545 0.06567 0.84992 D25 -2.36567 -0.00029 -0.00001 0.02847 0.02844 -2.33723 D26 -1.09885 0.00075 0.00026 0.06353 0.06377 -1.03508 D27 2.03442 -0.00052 -0.00000 0.02654 0.02654 2.06095 D28 0.44282 -0.00036 0.00002 0.14981 0.14961 0.59242 D29 -2.62887 -0.00043 -0.00002 0.09576 0.09590 -2.53297 D30 -2.69090 0.00086 0.00026 0.18482 0.18494 -2.50596 D31 0.52060 0.00078 0.00023 0.13077 0.13123 0.65183 D32 0.62937 0.00177 0.00010 0.15049 0.15042 0.77979 D33 -2.50182 0.00173 0.00009 0.11233 0.11253 -2.38928 D34 -2.52077 0.00045 -0.00017 0.11253 0.11225 -2.40852 D35 0.63123 0.00042 -0.00018 0.07438 0.07436 0.70559 D36 -3.10749 -0.00004 -0.00006 -0.01827 -0.01827 -3.12576 D37 0.08722 -0.00006 -0.00006 -0.00208 -0.00212 0.08510 D38 -0.03451 0.00005 -0.00003 0.03411 0.03429 -0.00022 D39 -3.12299 0.00003 -0.00003 0.05030 0.05043 -3.07255 D40 3.08624 -0.00014 0.00006 -0.00333 -0.00299 3.08325 D41 0.03320 -0.00038 0.00008 -0.05072 -0.05046 -0.01726 D42 0.01133 -0.00003 0.00002 -0.05385 -0.05398 -0.04265 D43 -3.04171 -0.00026 0.00004 -0.10124 -0.10145 3.14003 D44 0.03065 -0.00005 0.00001 0.00474 0.00491 0.03555 D45 -3.10651 -0.00005 -0.00001 0.00450 0.00455 -3.10195 D46 3.12012 -0.00006 0.00001 -0.01138 -0.01123 3.10888 D47 -0.01704 -0.00005 -0.00001 -0.01162 -0.01159 -0.02863 D48 -0.00280 -0.00002 0.00002 -0.02609 -0.02608 -0.02888 D49 3.13316 -0.00010 0.00001 -0.00561 -0.00571 3.12746 D50 3.13435 -0.00003 0.00003 -0.02586 -0.02573 3.10862 D51 -0.01287 -0.00010 0.00003 -0.00538 -0.00535 -0.01823 D52 -0.02035 0.00006 -0.00002 0.00640 0.00621 -0.01413 D53 3.10593 0.00005 -0.00001 0.03363 0.03350 3.13943 D54 3.12688 0.00013 -0.00002 -0.01412 -0.01421 3.11267 D55 -0.03002 0.00013 -0.00000 0.01312 0.01308 -0.01694 D56 0.01568 -0.00003 0.00000 0.03426 0.03411 0.04979 D57 3.06875 0.00023 -0.00002 0.08160 0.08155 -3.13289 D58 -3.11065 -0.00002 -0.00001 0.00708 0.00693 -3.10372 D59 -0.05758 0.00024 -0.00004 0.05442 0.05437 -0.00321 D60 3.11827 -0.00004 -0.00005 -0.01462 -0.01473 3.10353 D61 0.05447 0.00013 -0.00004 -0.00928 -0.00939 0.04508 D62 -0.03354 -0.00002 -0.00004 0.02269 0.02283 -0.01071 D63 -3.09734 0.00015 -0.00002 0.02803 0.02818 -3.06916 D64 3.12725 -0.00007 0.00006 -0.01048 -0.01034 3.11692 D65 0.07579 -0.00041 0.00006 -0.06197 -0.06184 0.01395 D66 -0.00445 -0.00009 0.00004 -0.04660 -0.04667 -0.05112 D67 -3.05592 -0.00043 0.00005 -0.09809 -0.09817 3.12910 D68 0.04384 0.00011 0.00000 0.01172 0.01183 0.05567 D69 -3.10036 0.00013 -0.00000 0.00907 0.00910 -3.09126 D70 3.10845 -0.00005 -0.00001 0.00620 0.00628 3.11473 D71 -0.03575 -0.00003 -0.00002 0.00355 0.00355 -0.03220 D72 -0.01573 -0.00015 0.00002 -0.02400 -0.02398 -0.03971 D73 3.12048 -0.00011 0.00002 -0.00620 -0.00626 3.11422 D74 3.12847 -0.00016 0.00003 -0.02135 -0.02124 3.10722 D75 -0.01850 -0.00013 0.00003 -0.00354 -0.00353 -0.02203 D76 -0.02213 0.00004 -0.00002 -0.00002 -0.00017 -0.02231 D77 3.11130 0.00015 -0.00000 0.03219 0.03209 -3.13979 D78 3.12484 0.00000 -0.00001 -0.01784 -0.01792 3.10692 D79 -0.02491 0.00011 -0.00000 0.01438 0.01435 -0.01057 D80 0.03194 0.00008 -0.00002 0.03578 0.03558 0.06752 D81 3.08320 0.00042 -0.00002 0.08720 0.08712 -3.11286 D82 -3.10151 -0.00003 -0.00003 0.00361 0.00346 -3.09805 D83 -0.05025 0.00031 -0.00004 0.05503 0.05500 0.00475 Item Value Threshold Converged? Maximum Force 0.004838 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.525499 0.001800 NO RMS Displacement 0.135050 0.001200 NO Predicted change in Energy=-1.996705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291436 -0.161317 -0.163218 2 6 0 0.155588 -0.316492 1.328587 3 6 0 1.334959 0.169516 2.184381 4 6 0 0.938496 0.177710 3.656113 5 6 0 1.933945 0.108424 4.760874 6 6 0 1.410168 0.129531 6.099290 7 6 0 0.169728 -0.471080 6.424377 8 6 0 -0.314385 -0.417616 7.714275 9 6 0 0.397438 0.268343 8.703839 10 6 0 1.617617 0.874353 8.405455 11 6 0 2.139388 0.784446 7.126323 12 1 0 3.107854 1.257180 6.894945 13 1 0 2.165690 1.406731 9.173774 14 1 0 0.002725 0.316205 9.711673 15 1 0 -1.245837 -0.911468 7.960816 16 1 0 -0.380759 -1.033296 5.678985 17 6 0 3.349980 -0.030225 4.563152 18 6 0 4.056661 0.725566 3.598268 19 6 0 5.424563 0.593341 3.472042 20 6 0 6.115055 -0.338312 4.252133 21 6 0 5.436898 -1.108313 5.197216 22 6 0 4.076486 -0.932491 5.384507 23 1 0 3.544397 -1.521193 6.150022 24 1 0 5.974469 -1.828890 5.802158 25 1 0 7.185221 -0.453679 4.128708 26 1 0 5.962086 1.210185 2.762895 27 1 0 3.538449 1.469127 3.005281 28 1 0 0.241810 0.997286 3.856413 29 1 0 0.292363 -0.704884 3.807746 30 1 0 2.176842 -0.502064 1.981261 31 1 0 1.630664 1.156924 1.826804 32 8 0 -0.818353 -0.803161 1.853232 33 1 0 -0.597395 -0.545114 -0.658954 34 1 0 0.433858 0.890633 -0.426121 35 1 0 1.173116 -0.702031 -0.519546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505994 0.000000 3 C 2.590292 1.536067 0.000000 4 C 3.888562 2.504906 1.524219 0.000000 5 C 5.197815 3.888920 2.645908 1.488696 0.000000 6 C 6.368293 4.953030 3.915835 2.488756 1.437409 7 C 6.595997 5.098153 4.443613 2.945372 2.493096 8 C 7.904910 6.403757 5.800413 4.288683 3.748904 9 C 8.878094 7.402355 6.587264 5.077450 4.234785 10 C 8.732327 7.323776 6.267252 4.847965 3.737604 11 C 7.579367 6.225854 5.044604 3.721912 2.468716 12 H 7.730589 6.494355 5.149328 4.044923 2.692947 13 H 9.651478 8.279913 7.146498 5.784556 4.605757 14 H 9.890645 8.408317 7.645684 6.129001 5.318195 15 H 8.302160 6.804737 6.418429 4.948544 4.625021 16 H 5.945042 4.441557 4.074641 2.701662 2.739398 17 C 5.631204 4.555052 3.123902 2.584805 1.436480 18 C 5.395578 4.632030 3.117039 3.166456 2.497687 19 C 6.335109 5.760580 4.308428 4.509038 3.752419 20 C 7.310348 6.637985 5.232858 5.236246 4.235572 21 C 7.490450 6.594354 5.247468 4.925898 3.733835 22 C 6.760072 5.674802 4.355594 3.750583 2.462297 23 H 7.231045 6.015111 4.844215 3.987050 2.679354 24 H 8.406151 7.493968 6.213452 5.830350 4.600358 25 H 8.125908 7.568040 6.196317 6.296314 5.318975 26 H 6.526824 6.172795 4.777863 5.205795 4.629440 27 H 4.820874 4.176540 2.686677 2.975079 2.740083 28 H 4.183571 2.850149 2.162376 1.094164 2.114579 29 H 4.007995 2.513123 2.118230 1.104289 2.065118 30 H 2.875701 2.132109 1.095922 2.191055 2.856211 31 H 2.737057 2.143601 1.090998 2.187310 3.130510 32 O 2.389491 1.208578 2.385899 2.701667 4.106155 33 H 1.087693 2.137656 3.511302 4.636943 6.017418 34 H 1.093619 2.147926 2.854245 4.174632 5.455917 35 H 1.093938 2.144668 2.845524 4.273771 5.396158 6 7 8 9 10 6 C 0.000000 7 C 1.416018 0.000000 8 C 2.425207 1.378789 0.000000 9 C 2.797958 2.407186 1.398739 0.000000 10 C 2.432322 2.798435 2.424777 1.394675 0.000000 11 C 1.419673 2.438982 2.794932 2.406099 1.384380 12 H 2.187875 3.441061 3.897174 3.405327 2.156155 13 H 3.413870 3.881910 3.407221 2.154874 1.083571 14 H 3.881373 3.384379 2.151430 1.083429 2.150723 15 H 3.406365 2.135043 1.082716 2.155084 3.403854 16 H 2.176291 1.083851 2.127410 3.383726 3.881529 17 C 2.479539 3.711134 4.848424 5.094304 4.310758 18 C 3.689756 4.952485 6.111827 6.298081 5.392599 19 C 4.820054 6.120667 7.207919 7.262872 6.237818 20 C 5.076103 6.331127 7.302767 7.271647 6.240800 21 C 4.308196 5.445647 6.315845 6.291879 5.367557 22 C 2.957712 4.069028 4.997266 5.098565 4.293816 23 H 2.698592 3.544912 4.307548 4.430324 3.812886 24 H 4.975595 5.993815 6.722914 6.627323 5.750377 25 H 6.129810 7.381568 8.312742 8.217490 7.145100 26 H 5.746242 7.055814 8.158430 8.194339 7.129213 27 H 3.987103 5.177152 6.370146 6.616752 5.762398 28 H 2.673677 2.959008 4.146613 4.904397 4.754128 29 H 2.682705 2.629916 3.963790 4.992989 5.038771 30 H 4.236138 4.875525 6.251463 6.996633 6.593749 31 H 4.399805 5.091405 6.397242 7.043013 6.584729 32 O 4.885205 4.688491 5.895291 7.039680 7.188854 33 H 7.082324 7.125134 8.378980 9.450571 9.438468 34 H 6.641795 6.989517 8.278733 9.151215 8.910571 35 H 6.675078 7.019842 8.371938 9.306671 9.074040 11 12 13 14 15 11 C 0.000000 12 H 1.102243 0.000000 13 H 2.140091 2.470446 0.000000 14 H 3.386535 4.296652 2.481331 0.000000 15 H 3.877145 4.979331 4.299282 2.476203 0.000000 16 H 3.427844 4.346868 4.965047 4.269752 2.443350 17 C 2.949418 2.674564 4.972446 6.150723 5.782927 18 C 4.015791 3.471445 5.926722 7.346816 7.058909 19 C 4.917587 4.186178 6.617522 8.270800 8.179717 20 C 5.032640 4.309675 6.547152 8.221651 8.262297 21 C 4.263515 3.728577 5.730555 7.206928 7.234306 22 C 3.119959 2.830959 4.845787 6.072820 5.913115 23 H 2.871094 2.909439 4.429069 5.348349 5.157236 24 H 4.826052 4.351493 6.028585 7.453018 7.591725 25 H 5.998256 5.215748 7.355917 9.129648 9.272398 26 H 5.816680 5.022219 7.453229 9.197755 9.136407 27 H 4.405581 3.919161 6.319705 7.668525 7.287932 28 H 3.786609 4.185024 5.669505 5.899584 4.764720 29 H 4.079529 4.616003 6.063211 5.998572 4.433590 30 H 5.303600 5.301511 7.441497 8.071903 6.901987 31 H 5.336893 5.279980 7.370659 8.094946 7.083685 32 O 6.250937 6.714088 8.208439 7.980115 6.123484 33 H 8.358723 8.604564 10.398408 10.423623 8.651886 34 H 7.743353 7.802731 9.768500 10.163203 8.741261 35 H 7.848732 7.909260 9.969580 10.348161 8.821096 16 17 18 19 20 16 H 0.000000 17 C 4.021150 0.000000 18 C 5.207079 1.414787 0.000000 19 C 6.420148 2.425541 1.380062 0.000000 20 C 6.686890 2.799515 2.407563 1.397605 0.000000 21 C 5.838053 2.433009 2.797285 2.423222 1.394984 22 C 4.468099 1.420041 2.437252 2.793385 2.406466 23 H 3.983311 2.186077 3.438283 3.895876 3.407267 24 H 6.406018 3.414421 3.880768 3.405737 2.155032 25 H 7.744893 3.882928 3.385243 2.151135 1.083421 26 H 7.332698 3.406265 2.136199 1.082736 2.153850 27 H 5.363861 2.170378 1.083079 2.131265 3.385317 28 H 2.798682 3.349027 3.833218 5.212661 6.036175 29 H 2.015559 3.220998 4.032370 5.304485 5.851119 30 H 4.527327 2.874900 2.766859 3.737650 4.548977 31 H 4.866434 3.442814 3.034734 4.173499 5.312975 32 O 3.857568 5.031511 5.398881 6.598845 7.351391 33 H 6.360402 6.566375 6.434190 7.390885 8.319767 34 H 6.452706 5.851889 5.417348 6.339652 7.461392 35 H 6.398909 5.569909 5.225826 5.973739 6.879242 21 22 23 24 25 21 C 0.000000 22 C 1.384454 0.000000 23 H 2.158673 1.102588 0.000000 24 H 1.083590 2.140164 2.474053 0.000000 25 H 2.151021 3.386817 4.298941 2.481443 0.000000 26 H 3.402525 3.875487 4.977777 4.298051 2.475873 27 H 3.879676 3.423152 4.339521 4.963228 4.272963 28 H 5.763700 4.556737 4.744518 6.681060 7.098620 29 H 5.344120 4.105797 4.090029 6.125960 6.904898 30 H 4.619293 3.921224 4.504153 5.548125 5.449562 31 H 5.565823 4.796347 5.433681 6.602057 6.224620 32 O 7.099543 6.037059 6.165351 7.923924 8.328093 33 H 8.427610 7.649748 8.029279 9.305022 9.137788 34 H 7.787690 7.096190 7.664073 8.768445 8.254365 35 H 7.143267 6.583351 7.125807 8.017901 7.603509 26 27 28 29 30 26 H 0.000000 27 H 2.449452 0.000000 28 H 5.827749 3.437280 0.000000 29 H 6.074945 3.988402 1.703616 0.000000 30 H 4.227390 2.605415 3.083601 2.632194 0.000000 31 H 4.431740 2.264050 2.464490 3.030101 1.753399 32 O 7.131298 5.047003 2.894528 2.250217 3.013013 33 H 7.603744 5.881241 4.844771 4.557259 3.830010 34 H 6.390090 4.663439 4.288165 4.526735 3.282238 35 H 6.112710 4.767927 4.785815 4.416015 2.702126 31 32 33 34 35 31 H 0.000000 32 O 3.136928 0.000000 33 H 3.747023 2.535052 0.000000 34 H 2.564942 3.103614 1.782993 0.000000 35 H 3.028271 3.099395 1.782909 1.758355 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.934599 -1.126677 0.110720 2 6 0 -3.481246 -1.455178 -0.108073 3 6 0 -2.459579 -0.393657 0.326521 4 6 0 -1.052381 -0.977062 0.274779 5 6 0 0.167277 -0.133247 0.145842 6 6 0 1.426571 -0.825582 0.114289 7 6 0 1.561707 -2.101016 -0.485805 8 6 0 2.779505 -2.747564 -0.483362 9 6 0 3.882381 -2.165828 0.150449 10 6 0 3.771328 -0.913907 0.754998 11 6 0 2.567415 -0.231616 0.715248 12 1 0 2.484301 0.761293 1.186592 13 1 0 4.627022 -0.466798 1.246940 14 1 0 4.832031 -2.687283 0.158629 15 1 0 2.881464 -3.705849 -0.976887 16 1 0 0.727075 -2.553651 -1.008530 17 6 0 0.147766 1.295662 -0.000147 18 6 0 -0.683032 2.125442 0.789068 19 6 0 -0.637635 3.497412 0.646916 20 6 0 0.182358 4.075955 -0.325813 21 6 0 0.996579 3.276940 -1.128681 22 6 0 1.014598 1.904745 -0.945735 23 1 0 1.677907 1.274814 -1.561291 24 1 0 1.632821 3.727690 -1.881136 25 1 0 0.192896 5.152429 -0.447854 26 1 0 -1.243139 4.125602 1.288055 27 1 0 -1.303902 1.692472 1.563740 28 1 0 -0.906992 -1.689164 1.092685 29 1 0 -1.025104 -1.642350 -0.606187 30 1 0 -2.582395 0.463620 -0.345072 31 1 0 -2.731349 -0.048624 1.325205 32 8 0 -3.108944 -2.491519 -0.606117 33 1 0 -5.557529 -1.946088 -0.240846 34 1 0 -5.129449 -0.945517 1.171482 35 1 0 -5.198181 -0.209387 -0.423886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4378211 0.3263200 0.1999596 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1197.8104600558 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.17D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.57D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999861 -0.000196 -0.003439 -0.016302 Ang= -1.91 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) = -733.220110097 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0044 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 -0.000561265 -0.000526651 0.000260645 2 6 0.000846922 0.001409820 -0.001190770 3 6 0.000368537 -0.001377366 -0.000282420 4 6 0.001274975 0.000121337 -0.000496544 5 6 -0.002574802 -0.000079031 -0.001899855 6 6 0.002871659 -0.003565098 0.003768620 7 6 -0.001956724 0.001418318 -0.000695602 8 6 0.000027377 0.001035203 0.001484318 9 6 0.000535904 -0.000180508 -0.000904841 10 6 0.000527737 -0.000353202 -0.000258549 11 6 0.009666125 0.002077577 -0.002043951 12 1 -0.012408280 -0.004737380 0.002054057 13 1 -0.000695324 -0.000353970 -0.000395356 14 1 0.000097133 0.000356545 -0.000155018 15 1 0.000261898 -0.000023073 0.000118135 16 1 0.000624934 0.001501145 0.000719955 17 6 0.002695759 0.002167011 0.002676447 18 6 -0.001980758 -0.000108123 -0.002284939 19 6 0.001443867 -0.000945807 -0.000028054 20 6 -0.001260585 0.000128406 0.000334284 21 6 -0.000432512 0.000470906 0.000868658 22 6 -0.005191787 -0.003708198 0.008246179 23 1 0.006216432 0.006340491 -0.010329624 24 1 -0.000220455 0.000442548 -0.000721791 25 1 -0.000233294 -0.000310758 -0.000064165 26 1 0.000022669 -0.000039741 0.000239539 27 1 0.000284250 -0.001787963 0.000529839 28 1 0.000386538 0.000667084 0.000607486 29 1 -0.000684441 0.000309304 -0.001025449 30 1 -0.000514266 0.000730473 0.000332846 31 1 0.001053096 0.000486592 -0.000037819 32 8 -0.000694753 -0.001545711 0.000491177 33 1 0.000092203 -0.000116779 -0.000079075 34 1 -0.000033047 -0.000003641 0.000209443 35 1 0.000144276 0.000100238 -0.000047808 ------------------------------------------------------------------- Cartesian Forces: Max 0.012408280 RMS 0.002569250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013556940 RMS 0.001723499 Search for a local minimum. Step number 11 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 7 11 10 DE= 7.87D-04 DEPred=-2.00D-03 R=-3.94D-01 Trust test=-3.94D-01 RLast= 6.28D-01 DXMaxT set to 5.30D-02 ITU= -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00310 0.00452 0.00466 0.00680 Eigenvalues --- 0.00819 0.01532 0.01571 0.01626 0.01800 Eigenvalues --- 0.01924 0.01998 0.02026 0.02045 0.02143 Eigenvalues --- 0.02171 0.02184 0.02196 0.02234 0.02242 Eigenvalues --- 0.02246 0.02273 0.02290 0.02292 0.02603 Eigenvalues --- 0.02824 0.03469 0.04215 0.05157 0.05199 Eigenvalues --- 0.07297 0.07399 0.09028 0.11224 0.12311 Eigenvalues --- 0.13804 0.15483 0.15912 0.15981 0.15992 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16047 0.16085 0.21440 Eigenvalues --- 0.21814 0.21942 0.21985 0.22008 0.22176 Eigenvalues --- 0.23441 0.23546 0.24801 0.24994 0.25128 Eigenvalues --- 0.25173 0.28233 0.29121 0.29461 0.30343 Eigenvalues --- 0.31705 0.33759 0.34305 0.34376 0.34377 Eigenvalues --- 0.34518 0.34736 0.35040 0.35085 0.35265 Eigenvalues --- 0.35575 0.35579 0.35600 0.35611 0.35673 Eigenvalues --- 0.35677 0.36226 0.37130 0.37738 0.38523 Eigenvalues --- 0.39562 0.40112 0.40495 0.44628 0.44953 Eigenvalues --- 0.45308 0.45474 0.47521 0.47637 0.48999 Eigenvalues --- 0.49117 0.64395 1.00495 4.84229 RFO step: Lambda=-1.51011797D-03 EMin= 1.96283980D-03 Quartic linear search produced a step of -0.63235. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.10527941 RMS(Int)= 0.00410855 Iteration 2 RMS(Cart)= 0.00717341 RMS(Int)= 0.00005349 Iteration 3 RMS(Cart)= 0.00003253 RMS(Int)= 0.00005109 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84592 -0.00043 0.00102 -0.00191 -0.00090 2.84502 R2 2.05544 0.00000 0.00003 -0.00002 0.00001 2.05545 R3 2.06664 -0.00006 0.00014 -0.00017 -0.00004 2.06660 R4 2.06724 0.00008 -0.00013 0.00019 0.00006 2.06731 R5 2.90275 0.00057 0.00255 -0.00266 -0.00012 2.90263 R6 2.28388 0.00140 -0.00016 0.00130 0.00115 2.28503 R7 2.88036 0.00052 0.00038 -0.00009 0.00029 2.88065 R8 2.07099 -0.00090 -0.00255 -0.00094 -0.00349 2.06750 R9 2.06169 0.00074 0.00161 0.00154 0.00315 2.06484 R10 2.81323 -0.00018 0.00968 -0.00405 0.00563 2.81886 R11 2.06767 0.00036 -0.00043 -0.00193 -0.00237 2.06531 R12 2.08680 0.00001 -0.00422 0.00486 0.00064 2.08744 R13 2.71631 0.00356 0.01347 -0.00512 0.00835 2.72466 R14 2.71455 0.00114 0.00637 -0.00173 0.00464 2.71920 R15 2.67589 0.00042 0.00297 0.00005 0.00304 2.67893 R16 2.68279 -0.00257 0.00098 -0.00344 -0.00246 2.68034 R17 2.60553 0.00093 0.00062 -0.00061 0.00003 2.60556 R18 2.04818 -0.00159 -0.00391 -0.00091 -0.00482 2.04336 R19 2.64323 -0.00131 -0.00197 -0.00018 -0.00216 2.64108 R20 2.04604 -0.00019 -0.00033 -0.00020 -0.00053 2.04551 R21 2.63555 -0.00168 -0.00386 -0.00049 -0.00437 2.63118 R22 2.04738 -0.00016 -0.00031 0.00015 -0.00016 2.04722 R23 2.61610 -0.00130 -0.00178 -0.00138 -0.00318 2.61292 R24 2.04765 -0.00081 -0.00151 -0.00045 -0.00196 2.04570 R25 2.08294 -0.01337 -0.02749 -0.00904 -0.03653 2.04641 R26 2.67356 -0.00032 0.00360 -0.00310 0.00050 2.67406 R27 2.68349 -0.00265 0.00295 -0.00627 -0.00332 2.68017 R28 2.60794 0.00079 0.00028 0.00098 0.00127 2.60921 R29 2.04672 -0.00165 -0.00748 0.00021 -0.00727 2.03945 R30 2.64109 -0.00103 -0.00235 -0.00063 -0.00298 2.63811 R31 2.04607 -0.00017 -0.00036 -0.00009 -0.00045 2.04562 R32 2.63614 -0.00131 -0.00281 -0.00058 -0.00340 2.63274 R33 2.04737 -0.00019 -0.00022 -0.00003 -0.00025 2.04712 R34 2.61624 -0.00152 -0.00348 -0.00053 -0.00402 2.61222 R35 2.04769 -0.00081 -0.00152 -0.00039 -0.00192 2.04577 R36 2.08359 -0.01356 -0.02808 -0.00804 -0.03612 2.04747 A1 1.91921 0.00019 -0.00042 0.00128 0.00085 1.92006 A2 1.92729 -0.00035 0.00058 -0.00102 -0.00043 1.92686 A3 1.92243 0.00008 0.00062 -0.00150 -0.00088 1.92155 A4 1.91374 0.00011 -0.00057 0.00083 0.00026 1.91400 A5 1.91320 -0.00005 -0.00010 0.00022 0.00013 1.91332 A6 1.86731 0.00003 -0.00011 0.00015 0.00005 1.86735 A7 2.03759 0.00064 -0.00207 0.00450 0.00234 2.03993 A8 2.14623 -0.00038 -0.00005 -0.00080 -0.00095 2.14528 A9 2.09935 -0.00026 0.00207 -0.00384 -0.00186 2.09748 A10 1.91765 0.00003 -0.00031 0.00030 -0.00001 1.91764 A11 1.86781 -0.00041 0.00282 -0.00583 -0.00300 1.86481 A12 1.88794 0.00089 -0.00660 0.01504 0.00845 1.89639 A13 1.96283 0.00006 0.00158 -0.00093 0.00065 1.96348 A14 1.96286 -0.00032 0.00138 -0.00512 -0.00373 1.95913 A15 1.86049 -0.00023 0.00087 -0.00293 -0.00205 1.85843 A16 2.14405 -0.00182 0.01211 -0.00955 0.00254 2.14659 A17 1.92453 0.00119 -0.00622 0.00841 0.00221 1.92674 A18 1.85509 -0.00049 -0.00359 -0.00817 -0.01179 1.84330 A19 1.90157 0.00012 0.00065 0.00191 0.00255 1.90412 A20 1.82570 0.00141 -0.00615 0.00406 -0.00214 1.82356 A21 1.77315 -0.00014 0.00114 0.00529 0.00647 1.77961 A22 2.03382 0.00445 -0.00127 0.01111 0.00995 2.04376 A23 2.16700 -0.00398 0.00214 -0.01252 -0.01027 2.15673 A24 2.08149 -0.00046 -0.00033 0.00018 -0.00003 2.08146 A25 2.12556 0.00245 0.00701 -0.00303 0.00371 2.12927 A26 2.08657 -0.00120 0.00166 0.00050 0.00190 2.08847 A27 2.07094 -0.00126 -0.00988 0.00218 -0.00789 2.06305 A28 2.10123 -0.00001 0.00372 -0.00086 0.00292 2.10415 A29 2.10256 -0.00027 0.00090 -0.00211 -0.00125 2.10131 A30 2.07736 0.00029 -0.00408 0.00319 -0.00092 2.07643 A31 2.09693 -0.00012 0.00139 -0.00133 0.00010 2.09703 A32 2.09140 0.00019 -0.00073 0.00152 0.00077 2.09216 A33 2.09486 -0.00007 -0.00067 -0.00019 -0.00088 2.09398 A34 2.10246 -0.00018 -0.00198 0.00120 -0.00080 2.10166 A35 2.08790 0.00032 0.00152 -0.00032 0.00115 2.08905 A36 2.09273 -0.00014 0.00051 -0.00075 -0.00029 2.09245 A37 2.09348 0.00002 -0.00014 -0.00012 -0.00030 2.09318 A38 2.09937 -0.00033 -0.00106 -0.00054 -0.00163 2.09774 A39 2.09027 0.00031 0.00117 0.00076 0.00190 2.09217 A40 2.09994 0.00156 0.00739 -0.00070 0.00681 2.10675 A41 2.09128 -0.00128 -0.00434 0.00019 -0.00405 2.08723 A42 2.09123 -0.00031 -0.00472 0.00067 -0.00395 2.08728 A43 2.13495 -0.00091 0.00431 -0.00273 0.00144 2.13639 A44 2.07835 0.00101 0.00601 -0.00272 0.00315 2.08150 A45 2.06957 -0.00008 -0.01015 0.00587 -0.00436 2.06521 A46 2.10167 -0.00037 0.00483 -0.00396 0.00093 2.10260 A47 2.09573 -0.00024 -0.00053 -0.00001 -0.00057 2.09516 A48 2.08282 0.00064 -0.00405 0.00378 -0.00030 2.08253 A49 2.09730 -0.00047 0.00021 -0.00014 0.00012 2.09743 A50 2.09139 0.00034 0.00048 -0.00006 0.00039 2.09178 A51 2.09448 0.00013 -0.00068 0.00020 -0.00050 2.09397 A52 2.10125 0.00018 -0.00106 0.00067 -0.00037 2.10088 A53 2.08910 0.00009 0.00119 -0.00051 0.00065 2.08975 A54 2.09277 -0.00027 -0.00010 -0.00010 -0.00023 2.09254 A55 2.09353 -0.00004 0.00040 -0.00059 -0.00018 2.09335 A56 2.09915 -0.00023 -0.00174 0.00079 -0.00097 2.09818 A57 2.09026 0.00028 0.00149 -0.00008 0.00140 2.09166 A58 2.10037 0.00080 0.00682 -0.00199 0.00497 2.10535 A59 2.08740 -0.00053 -0.00324 0.00030 -0.00283 2.08457 A60 2.09476 -0.00028 -0.00538 0.00178 -0.00350 2.09126 D1 3.13430 -0.00033 0.00054 -0.01878 -0.01824 3.11606 D2 0.00033 0.00017 0.00523 0.00283 0.00806 0.00840 D3 -1.03471 -0.00029 -0.00007 -0.01756 -0.01764 -1.05235 D4 2.11451 0.00020 0.00462 0.00404 0.00867 2.12318 D5 1.02395 -0.00043 0.00054 -0.01892 -0.01838 1.00557 D6 -2.11002 0.00006 0.00523 0.00269 0.00792 -2.10210 D7 2.96246 0.00004 0.06160 -0.07983 -0.01823 2.94422 D8 -1.18484 -0.00012 0.06511 -0.08441 -0.01931 -1.20414 D9 0.81376 -0.00016 0.06431 -0.08340 -0.01910 0.79467 D10 -0.18655 -0.00044 0.05702 -0.10080 -0.04377 -0.23032 D11 1.94935 -0.00060 0.06054 -0.10538 -0.04484 1.90450 D12 -2.33524 -0.00064 0.05974 -0.10438 -0.04463 -2.37987 D13 2.74162 -0.00062 0.07181 -0.09540 -0.02359 2.71803 D14 -1.26256 -0.00094 0.07820 -0.09250 -0.01428 -1.27684 D15 0.64570 -0.00083 0.07508 -0.08675 -0.01169 0.63401 D16 0.66311 -0.00017 0.06744 -0.08766 -0.02023 0.64288 D17 2.94211 -0.00049 0.07383 -0.08477 -0.01092 2.93119 D18 -1.43281 -0.00038 0.07070 -0.07902 -0.00833 -1.44115 D19 -1.43757 0.00032 0.06415 -0.07949 -0.01535 -1.45292 D20 0.84143 -0.00000 0.07054 -0.07660 -0.00604 0.83539 D21 2.74969 0.00011 0.06741 -0.07085 -0.00345 2.74624 D22 3.13838 0.00023 -0.03806 0.03853 0.00046 3.13884 D23 -0.04877 0.00055 -0.01452 0.00676 -0.00778 -0.05655 D24 0.84992 0.00009 -0.04153 0.03289 -0.00861 0.84131 D25 -2.33723 0.00041 -0.01798 0.00112 -0.01685 -2.35408 D26 -1.03508 -0.00043 -0.04032 0.02439 -0.01592 -1.05100 D27 2.06095 -0.00010 -0.01678 -0.00738 -0.02416 2.03679 D28 0.59242 -0.00272 -0.09460 -0.09082 -0.18540 0.40702 D29 -2.53297 -0.00187 -0.06064 -0.06526 -0.12593 -2.65890 D30 -2.50596 -0.00292 -0.11694 -0.06031 -0.17724 -2.68320 D31 0.65183 -0.00208 -0.08298 -0.03476 -0.11776 0.53407 D32 0.77979 -0.00274 -0.09512 0.04693 -0.04816 0.73164 D33 -2.38928 -0.00203 -0.07116 0.06513 -0.00609 -2.39537 D34 -2.40852 -0.00229 -0.07098 0.01460 -0.05633 -2.46485 D35 0.70559 -0.00158 -0.04702 0.03280 -0.01426 0.69133 D36 -3.12576 0.00048 0.01155 0.01887 0.03038 -3.09538 D37 0.08510 0.00012 0.00134 0.01511 0.01643 0.10153 D38 -0.00022 -0.00036 -0.02168 -0.00648 -0.02818 -0.02840 D39 -3.07255 -0.00072 -0.03189 -0.01023 -0.04213 -3.11468 D40 3.08325 -0.00035 0.00189 -0.01439 -0.01256 3.07069 D41 -0.01726 0.00021 0.03191 -0.01871 0.01316 -0.00410 D42 -0.04265 0.00044 0.03413 0.01041 0.04457 0.00192 D43 3.14003 0.00099 0.06415 0.00609 0.07029 -3.07287 D44 0.03555 0.00004 -0.00310 0.00068 -0.00247 0.03309 D45 -3.10195 0.00002 -0.00288 0.00139 -0.00151 -3.10347 D46 3.10888 0.00037 0.00710 0.00418 0.01126 3.12014 D47 -0.02863 0.00035 0.00733 0.00489 0.01222 -0.01641 D48 -0.02888 0.00018 0.01649 0.00135 0.01784 -0.01104 D49 3.12746 -0.00016 0.00361 -0.00869 -0.00507 3.12239 D50 3.10862 0.00020 0.01627 0.00064 0.01689 3.12551 D51 -0.01823 -0.00014 0.00339 -0.00940 -0.00602 -0.02425 D52 -0.01413 -0.00005 -0.00393 0.00261 -0.00130 -0.01544 D53 3.13943 -0.00041 -0.02119 -0.00678 -0.02793 3.11150 D54 3.11267 0.00029 0.00898 0.01268 0.02166 3.13434 D55 -0.01694 -0.00007 -0.00827 0.00330 -0.00496 -0.02191 D56 0.04979 -0.00020 -0.02157 -0.00856 -0.03010 0.01968 D57 -3.13289 -0.00077 -0.05157 -0.00425 -0.05583 3.09447 D58 -3.10372 0.00016 -0.00438 0.00077 -0.00358 -3.10730 D59 -0.00321 -0.00042 -0.03438 0.00507 -0.02931 -0.03251 D60 3.10353 0.00039 0.00932 0.01358 0.02291 3.12645 D61 0.04508 -0.00000 0.00593 0.01608 0.02203 0.06711 D62 -0.01071 -0.00033 -0.01444 -0.00440 -0.01890 -0.02961 D63 -3.06916 -0.00072 -0.01782 -0.00190 -0.01978 -3.08894 D64 3.11692 -0.00021 0.00654 -0.01503 -0.00852 3.10840 D65 0.01395 0.00029 0.03910 -0.01809 0.02099 0.03494 D66 -0.05112 0.00046 0.02951 0.00235 0.03192 -0.01921 D67 3.12910 0.00096 0.06208 -0.00071 0.06142 -3.09267 D68 0.05567 0.00000 -0.00748 0.00527 -0.00226 0.05341 D69 -3.09126 -0.00002 -0.00576 0.00645 0.00068 -3.09058 D70 3.11473 0.00035 -0.00397 0.00261 -0.00140 3.11333 D71 -0.03220 0.00033 -0.00225 0.00379 0.00154 -0.03066 D72 -0.03971 0.00017 0.01516 -0.00405 0.01111 -0.02861 D73 3.11422 -0.00017 0.00396 -0.01015 -0.00616 3.10806 D74 3.10722 0.00019 0.01343 -0.00524 0.00817 3.11539 D75 -0.02203 -0.00014 0.00223 -0.01134 -0.00910 -0.03114 D76 -0.02231 0.00000 0.00011 0.00191 0.00207 -0.02024 D77 -3.13979 -0.00045 -0.02029 -0.00389 -0.02414 3.11925 D78 3.10692 0.00034 0.01133 0.00803 0.01937 3.12630 D79 -0.01057 -0.00011 -0.00907 0.00222 -0.00684 -0.01740 D80 0.06752 -0.00027 -0.02250 -0.00121 -0.02364 0.04389 D81 -3.11286 -0.00078 -0.05509 0.00183 -0.05324 3.11708 D82 -3.09805 0.00017 -0.00219 0.00457 0.00244 -3.09561 D83 0.00475 -0.00034 -0.03478 0.00762 -0.02716 -0.02241 Item Value Threshold Converged? Maximum Force 0.013557 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.502313 0.001800 NO RMS Displacement 0.105838 0.001200 NO Predicted change in Energy=-1.216928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315656 -0.190038 -0.160029 2 6 0 0.194266 -0.373559 1.329324 3 6 0 1.343007 0.170145 2.191933 4 6 0 0.938637 0.156679 3.661633 5 6 0 1.928910 0.106723 4.776065 6 6 0 1.405950 0.102643 6.119703 7 6 0 0.089726 -0.335169 6.412174 8 6 0 -0.398910 -0.275634 7.700115 9 6 0 0.388105 0.255532 8.725662 10 6 0 1.674831 0.716501 8.460115 11 6 0 2.186807 0.632893 7.178419 12 1 0 3.171025 1.032861 6.968563 13 1 0 2.270939 1.152780 9.251442 14 1 0 -0.009848 0.315186 9.731498 15 1 0 -1.392672 -0.645655 7.917352 16 1 0 -0.527686 -0.768197 5.637256 17 6 0 3.349500 -0.001061 4.573961 18 6 0 4.030460 0.729554 3.571528 19 6 0 5.398017 0.608995 3.424298 20 6 0 6.113659 -0.284739 4.223041 21 6 0 5.461004 -1.036849 5.197382 22 6 0 4.101345 -0.881919 5.392709 23 1 0 3.591618 -1.484159 6.135275 24 1 0 6.014864 -1.744251 5.801361 25 1 0 7.181674 -0.396399 4.080251 26 1 0 5.915291 1.207945 2.685728 27 1 0 3.494553 1.443614 2.965175 28 1 0 0.212144 0.947694 3.864021 29 1 0 0.328005 -0.754309 3.793646 30 1 0 2.215148 -0.459415 1.991876 31 1 0 1.598130 1.173394 1.842191 32 8 0 -0.734629 -0.949247 1.846878 33 1 0 -0.540492 -0.636215 -0.661045 34 1 0 0.375176 0.873053 -0.409531 35 1 0 1.237014 -0.655502 -0.522267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505519 0.000000 3 C 2.591699 1.536006 0.000000 4 C 3.887598 2.504976 1.524373 0.000000 5 C 5.201507 3.888404 2.650480 1.491675 0.000000 6 C 6.380394 4.964139 3.928854 2.502680 1.441827 7 C 6.577686 5.084070 4.431308 2.920281 2.500943 8 C 7.893021 6.399095 5.794226 4.276127 3.756995 9 C 8.897150 7.425574 6.603691 5.094826 4.242115 10 C 8.773599 7.363999 6.300691 4.886799 3.742807 11 C 7.617824 6.260598 5.078502 3.761980 2.472786 12 H 7.775952 6.529941 5.186725 4.084977 2.684702 13 H 9.705775 8.330801 7.187719 5.832085 4.608711 14 H 9.909768 8.432827 7.661351 6.145569 5.325275 15 H 8.268619 6.781926 6.397647 4.918322 4.633213 16 H 5.886765 4.385799 4.031157 2.628419 2.746270 17 C 5.625884 4.541137 3.119195 2.582534 1.438937 18 C 5.345085 4.578288 3.072235 3.145739 2.501068 19 C 6.270266 5.695029 4.260801 4.488539 3.756894 20 C 7.268913 6.589438 5.204944 5.224067 4.239245 21 C 7.476199 6.568132 5.239033 4.922889 3.736436 22 C 6.755963 5.659929 4.354336 3.752070 2.465185 23 H 7.213703 5.989374 4.831451 3.981151 2.672631 24 H 8.392539 7.467080 6.206379 5.827525 4.601343 25 H 8.072468 7.509460 6.162528 6.281452 5.322482 26 H 6.434951 6.088605 4.714514 5.179250 4.633943 27 H 4.747747 4.107313 2.617016 2.945158 2.741868 28 H 4.183076 2.858447 2.163171 1.092913 2.118099 29 H 3.993757 2.497146 2.109580 1.104626 2.066257 30 H 2.882937 2.128452 1.094075 2.190237 2.855548 31 H 2.740907 2.151031 1.092665 2.186095 3.139239 32 O 2.388969 1.209184 2.385094 2.704853 4.097517 33 H 1.087695 2.137855 3.512445 4.637030 6.017646 34 H 1.093599 2.147181 2.863283 4.171937 5.467336 35 H 1.093971 2.143643 2.838981 4.272433 5.397409 6 7 8 9 10 6 C 0.000000 7 C 1.417626 0.000000 8 C 2.428645 1.378804 0.000000 9 C 2.801858 2.406280 1.397597 0.000000 10 C 2.434470 2.795108 2.421226 1.392362 0.000000 11 C 1.418373 2.433521 2.789896 2.402434 1.382698 12 H 2.168261 3.416940 3.871920 3.381757 2.136214 13 H 3.414496 3.877257 3.402217 2.150945 1.082536 14 H 3.885193 3.383902 2.151036 1.083343 2.148398 15 H 3.409367 2.135291 1.082437 2.153293 3.399946 16 H 2.174872 1.081300 2.124756 3.380081 3.876073 17 C 2.485449 3.757230 4.888640 5.106106 4.292040 18 C 3.711369 4.973157 6.137992 6.329024 5.426549 19 C 4.843366 6.164154 7.257378 7.302644 6.263635 20 C 5.090178 6.409572 7.382661 7.303934 6.217593 21 C 4.311911 5.551459 6.417298 6.312948 5.296675 22 C 2.960243 4.175085 5.093526 5.117668 4.225151 23 H 2.700987 3.695957 4.453490 4.472039 3.731201 24 H 4.975384 6.120936 6.848255 6.649142 5.653331 25 H 6.145518 7.465744 8.401384 8.255751 7.123698 26 H 5.774775 7.085535 8.198428 8.242431 7.180986 27 H 4.013914 5.161271 6.366673 6.651674 5.833905 28 H 2.688380 2.855488 4.072534 4.913818 4.828766 29 H 2.703123 2.662545 4.002254 5.034697 5.074757 30 H 4.243779 4.906311 6.281008 7.013780 6.596425 31 H 4.413677 5.043391 6.356345 7.049029 6.634120 32 O 4.893422 4.679592 5.901427 7.073167 7.232918 33 H 7.093172 7.107618 8.370129 9.474585 9.483304 34 H 6.654842 6.933754 8.227092 9.156050 8.965725 35 H 6.687233 7.036004 8.392146 9.331389 9.097102 11 12 13 14 15 11 C 0.000000 12 H 1.082913 0.000000 13 H 2.138874 2.456843 0.000000 14 H 3.382964 4.273971 2.476693 0.000000 15 H 3.872128 4.954286 4.293741 2.475185 0.000000 16 H 3.421507 4.323963 4.958306 4.266696 2.441732 17 C 2.921807 2.614377 4.936950 6.163232 5.837976 18 C 4.051921 3.517167 5.961246 7.378416 7.084331 19 C 4.940229 4.207251 6.635505 8.313369 8.238637 20 C 4.999647 4.234743 6.489821 8.258350 8.373959 21 C 4.175274 3.558761 5.604140 7.233010 7.384047 22 C 3.024711 2.648621 4.730773 6.095906 6.050940 23 H 2.746553 2.684522 4.290471 5.398243 5.359295 24 H 4.711807 4.142720 5.857714 7.482273 7.781768 25 H 5.967142 5.144942 7.297704 9.173927 9.397067 26 H 5.866562 5.089629 7.509524 9.249171 9.176712 27 H 4.485409 4.037388 6.410848 7.703071 7.264576 28 H 3.870870 4.289570 5.771049 5.905645 4.641518 29 H 4.103190 4.621346 6.099141 6.042852 4.469619 30 H 5.300393 5.282802 7.436638 8.090263 6.939907 31 H 5.395740 5.364087 7.439765 8.097116 7.011521 32 O 6.281981 6.739031 8.263142 8.018187 6.113578 33 H 8.396785 8.647085 10.457631 10.449483 8.620626 34 H 7.804914 7.891678 9.849191 10.163657 8.646892 35 H 7.865281 7.918554 9.993212 10.374806 8.839826 16 17 18 19 20 16 H 0.000000 17 C 4.092880 0.000000 18 C 5.223714 1.415053 0.000000 19 C 6.473623 2.426997 1.380733 0.000000 20 C 6.807437 2.800749 2.406860 1.396028 0.000000 21 C 6.010830 2.433098 2.794644 2.420041 1.393187 22 C 4.636881 1.418285 2.432811 2.789054 2.402947 23 H 4.210617 2.167004 3.415538 3.872178 3.384662 24 H 6.616991 3.413121 3.876819 3.401279 2.151983 25 H 7.873800 3.884018 3.384777 2.150005 1.083288 26 H 7.357215 3.407404 2.136840 1.082497 2.151926 27 H 5.311359 2.167098 1.079233 2.128511 3.380702 28 H 2.576043 3.353677 3.835711 5.215492 6.039509 29 H 2.032560 3.210250 3.994916 5.263082 5.820538 30 H 4.572448 2.857272 2.684084 3.650204 4.495219 31 H 4.763548 3.450971 3.017255 4.154606 5.308917 32 O 3.800338 5.001614 5.338433 6.521175 7.279201 33 H 6.299697 6.552918 6.377586 7.314811 8.261692 34 H 6.330284 5.869060 5.406527 6.324311 7.465346 35 H 6.408322 5.555396 5.145958 5.872672 6.814475 21 22 23 24 25 21 C 0.000000 22 C 1.382327 0.000000 23 H 2.138769 1.083475 0.000000 24 H 1.082575 2.138263 2.459932 0.000000 25 H 2.149154 3.383297 4.277247 2.477977 0.000000 26 H 3.399101 3.871134 4.954418 4.293315 2.474336 27 H 3.873290 3.416024 4.316342 4.955644 4.268946 28 H 5.767738 4.561827 4.742716 6.683668 7.101245 29 H 5.328976 4.100169 4.082533 6.111569 6.868989 30 H 4.598291 3.911766 4.484698 5.531801 5.388103 31 H 5.573534 4.805890 5.428365 6.610236 6.216841 32 O 7.044106 5.997007 6.114972 7.862927 8.243873 33 H 8.396406 7.632493 7.998956 9.271630 9.064725 34 H 7.807103 7.115494 7.663970 8.788148 8.252155 35 H 7.120527 6.575910 7.110112 8.000094 7.522585 26 27 28 29 30 26 H 0.000000 27 H 2.448183 0.000000 28 H 5.829407 3.439196 0.000000 29 H 6.024590 3.942620 1.707393 0.000000 30 H 4.117351 2.491126 3.081705 2.625765 0.000000 31 H 4.398934 2.220480 2.461644 3.022819 1.751909 32 O 7.041206 4.986216 2.926368 2.226453 2.993684 33 H 7.501929 5.810055 4.852983 4.540099 3.829203 34 H 6.354971 4.630841 4.277311 4.507463 3.305711 35 H 5.970757 4.654570 4.781225 4.411707 2.704831 31 32 33 34 35 31 H 0.000000 32 O 3.153949 0.000000 33 H 3.756938 2.534829 0.000000 34 H 2.579937 3.105451 1.783143 0.000000 35 H 3.010968 3.096209 1.783020 1.758396 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.900550 -1.237183 0.119179 2 6 0 -3.442316 -1.514225 -0.132591 3 6 0 -2.440870 -0.453119 0.347487 4 6 0 -1.022767 -1.007178 0.271878 5 6 0 0.183403 -0.138027 0.150124 6 6 0 1.464577 -0.796887 0.092145 7 6 0 1.598792 -2.142300 -0.333900 8 6 0 2.831278 -2.760379 -0.326355 9 6 0 3.956943 -2.076025 0.140352 10 6 0 3.847597 -0.762402 0.588805 11 6 0 2.622521 -0.122094 0.556477 12 1 0 2.534519 0.884060 0.947130 13 1 0 4.716335 -0.245077 0.975525 14 1 0 4.918446 -2.574795 0.159698 15 1 0 2.927110 -3.776365 -0.687269 16 1 0 0.744336 -2.682463 -0.717747 17 6 0 0.122787 1.294177 0.025003 18 6 0 -0.767428 2.085186 0.789330 19 6 0 -0.779585 3.458802 0.649853 20 6 0 0.043258 4.075526 -0.294327 21 6 0 0.907406 3.315266 -1.079326 22 6 0 0.969849 1.945024 -0.907959 23 1 0 1.625741 1.352947 -1.534991 24 1 0 1.529355 3.793813 -1.825074 25 1 0 0.005274 5.150896 -0.419417 26 1 0 -1.430897 4.057926 1.273265 27 1 0 -1.389571 1.624833 1.541497 28 1 0 -0.857136 -1.739475 1.066086 29 1 0 -0.999013 -1.640937 -0.632546 30 1 0 -2.581317 0.426065 -0.288367 31 1 0 -2.712808 -0.149162 1.361181 32 8 0 -3.051598 -2.499591 -0.714416 33 1 0 -5.507976 -2.043239 -0.286269 34 1 0 -5.089983 -1.137271 1.191601 35 1 0 -5.189005 -0.290001 -0.346022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408119 0.3263431 0.1989328 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1198.5987772568 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.13D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 8.73D-07 NBFU= 585 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999571 -0.000028 -0.003945 -0.029028 Ang= -3.36 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999919 0.000088 -0.000595 -0.012717 Ang= 1.46 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) = -733.222084308 A.U. after 13 cycles NFock= 13 Conv=0.64D-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 -0.000753087 0.000244746 0.000326656 2 6 0.001363744 -0.001331028 -0.000857773 3 6 -0.000233265 0.002034086 -0.000287695 4 6 0.000956578 -0.001181912 0.000879150 5 6 -0.002122791 -0.000881736 0.001687230 6 6 0.000875497 0.001006381 -0.001655427 7 6 -0.000285725 -0.000343224 0.000387544 8 6 -0.000199912 -0.000225083 -0.000379400 9 6 -0.000054923 0.000258671 0.000344312 10 6 0.000427160 0.000277175 0.000164454 11 6 0.001001615 -0.000045904 0.000270194 12 1 -0.001395617 -0.000283991 0.000323160 13 1 -0.000027352 -0.000178944 -0.000003878 14 1 0.000118216 -0.000086873 0.000015858 15 1 -0.000037398 0.000099848 -0.000070597 16 1 -0.000050055 0.000038945 0.000144081 17 6 0.000818299 -0.000576121 -0.000461432 18 6 -0.000432291 0.000075938 0.000460423 19 6 0.000435878 0.000132537 -0.000009266 20 6 0.000159595 -0.000144460 -0.000176364 21 6 0.000301635 -0.000342069 -0.000089600 22 6 -0.000792750 -0.000195229 0.000943279 23 1 0.000709794 0.000758229 -0.000995097 24 1 0.000025125 0.000129699 -0.000018878 25 1 -0.000039960 0.000051974 0.000141413 26 1 -0.000044208 -0.000021882 -0.000052401 27 1 -0.000411920 0.000140730 -0.000365316 28 1 0.000207272 0.001237060 0.000153575 29 1 -0.000271607 0.000275465 -0.000888022 30 1 -0.000153721 -0.000264183 0.000022770 31 1 0.000383725 -0.000498820 -0.000298013 32 8 -0.000710490 -0.000225504 0.000265243 33 1 0.000086875 -0.000091392 -0.000019218 34 1 0.000000140 0.000030085 0.000061774 35 1 0.000145921 0.000126787 0.000037261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122791 RMS 0.000612504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261485 RMS 0.000390036 Search for a local minimum. Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 10 12 DE= -1.19D-03 DEPred=-1.22D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 8.9191D-02 1.6363D+00 Trust test= 9.76D-01 RLast= 5.45D-01 DXMaxT set to 8.92D-02 ITU= 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00290 0.00464 0.00529 0.00678 Eigenvalues --- 0.00877 0.01556 0.01633 0.01651 0.01800 Eigenvalues --- 0.01940 0.01998 0.02035 0.02043 0.02144 Eigenvalues --- 0.02179 0.02193 0.02209 0.02240 0.02242 Eigenvalues --- 0.02268 0.02275 0.02292 0.02293 0.02734 Eigenvalues --- 0.02831 0.03515 0.04279 0.05182 0.05232 Eigenvalues --- 0.07293 0.07407 0.09038 0.11222 0.12311 Eigenvalues --- 0.13741 0.15490 0.15909 0.15968 0.15987 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16042 0.16111 0.21504 Eigenvalues --- 0.21822 0.21911 0.21987 0.22035 0.22103 Eigenvalues --- 0.23496 0.23657 0.24653 0.24984 0.25110 Eigenvalues --- 0.25252 0.28115 0.28868 0.29189 0.29683 Eigenvalues --- 0.31660 0.33665 0.34295 0.34376 0.34377 Eigenvalues --- 0.34554 0.34801 0.35085 0.35235 0.35273 Eigenvalues --- 0.35575 0.35580 0.35599 0.35611 0.35673 Eigenvalues --- 0.35677 0.36245 0.37128 0.37751 0.38536 Eigenvalues --- 0.39633 0.40127 0.41575 0.44646 0.44960 Eigenvalues --- 0.45351 0.45540 0.47558 0.47638 0.49001 Eigenvalues --- 0.49218 0.64886 1.00447 4.85014 RFO step: Lambda=-5.35170829D-04 EMin= 1.95320128D-03 Quartic linear search produced a step of 0.23197. Iteration 1 RMS(Cart)= 0.06526291 RMS(Int)= 0.00212966 Iteration 2 RMS(Cart)= 0.00551858 RMS(Int)= 0.00006291 Iteration 3 RMS(Cart)= 0.00002248 RMS(Int)= 0.00006208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84502 -0.00041 -0.00058 -0.00178 -0.00236 2.84266 R2 2.05545 -0.00002 -0.00001 -0.00008 -0.00009 2.05535 R3 2.06660 0.00002 -0.00006 0.00005 -0.00001 2.06659 R4 2.06731 0.00006 0.00006 0.00022 0.00028 2.06759 R5 2.90263 0.00045 -0.00096 0.00193 0.00097 2.90360 R6 2.28503 0.00077 0.00032 0.00110 0.00143 2.28645 R7 2.88065 0.00076 -0.00007 0.00358 0.00351 2.88415 R8 2.06750 0.00003 0.00013 -0.00033 -0.00020 2.06730 R9 2.06484 -0.00027 0.00014 -0.00063 -0.00049 2.06435 R10 2.81886 -0.00022 -0.00224 0.00017 -0.00207 2.81679 R11 2.06531 0.00079 -0.00039 0.00243 0.00204 2.06734 R12 2.08744 -0.00018 0.00170 -0.00012 0.00158 2.08902 R13 2.72466 -0.00056 -0.00300 -0.00283 -0.00583 2.71883 R14 2.71920 0.00081 -0.00126 0.00331 0.00205 2.72125 R15 2.67893 0.00057 -0.00039 0.00168 0.00129 2.68022 R16 2.68034 0.00043 -0.00093 0.00082 -0.00010 2.68023 R17 2.60556 -0.00004 -0.00022 -0.00022 -0.00044 2.60512 R18 2.04336 -0.00009 0.00032 -0.00048 -0.00017 2.04319 R19 2.64108 0.00041 0.00022 0.00114 0.00135 2.64243 R20 2.04551 -0.00001 -0.00000 -0.00011 -0.00011 2.04540 R21 2.63118 0.00007 0.00040 -0.00001 0.00039 2.63157 R22 2.04722 -0.00003 0.00008 -0.00011 -0.00004 2.04718 R23 2.61292 0.00003 -0.00008 -0.00027 -0.00035 2.61257 R24 2.04570 -0.00009 0.00010 -0.00049 -0.00039 2.04531 R25 2.04641 -0.00144 0.00161 -0.00866 -0.00705 2.03936 R26 2.67406 -0.00012 -0.00120 -0.00041 -0.00161 2.67246 R27 2.68017 -0.00018 -0.00185 -0.00101 -0.00286 2.67731 R28 2.60921 0.00043 0.00019 0.00132 0.00151 2.61071 R29 2.03945 0.00050 0.00106 0.00062 0.00168 2.04113 R30 2.63811 0.00011 0.00017 -0.00005 0.00012 2.63823 R31 2.04562 0.00000 0.00003 -0.00003 0.00000 2.04562 R32 2.63274 0.00008 0.00024 0.00000 0.00024 2.63298 R33 2.04712 -0.00006 0.00002 -0.00023 -0.00021 2.04691 R34 2.61222 0.00044 0.00034 0.00067 0.00101 2.61323 R35 2.04577 -0.00008 0.00011 -0.00045 -0.00034 2.04543 R36 2.04747 -0.00144 0.00192 -0.00850 -0.00658 2.04090 A1 1.92006 0.00010 0.00035 0.00121 0.00157 1.92163 A2 1.92686 -0.00011 -0.00031 -0.00108 -0.00140 1.92546 A3 1.92155 -0.00006 -0.00043 -0.00082 -0.00125 1.92030 A4 1.91400 0.00007 0.00027 0.00098 0.00125 1.91526 A5 1.91332 0.00003 0.00006 0.00056 0.00063 1.91395 A6 1.86735 -0.00002 0.00005 -0.00089 -0.00085 1.86651 A7 2.03993 0.00025 0.00130 0.00209 0.00293 2.04286 A8 2.14528 -0.00021 -0.00020 -0.00060 -0.00126 2.14402 A9 2.09748 -0.00003 -0.00119 0.00028 -0.00137 2.09611 A10 1.91764 -0.00030 0.00011 -0.00202 -0.00200 1.91565 A11 1.86481 -0.00041 -0.00173 -0.01186 -0.01362 1.85118 A12 1.89639 0.00042 0.00438 0.00928 0.01363 1.91002 A13 1.96348 0.00005 -0.00043 -0.00381 -0.00431 1.95917 A14 1.95913 0.00038 -0.00137 0.00887 0.00744 1.96657 A15 1.85843 -0.00016 -0.00080 -0.00094 -0.00167 1.85676 A16 2.14659 -0.00001 -0.00385 0.00358 -0.00028 2.14631 A17 1.92674 0.00010 0.00280 -0.00119 0.00161 1.92836 A18 1.84330 -0.00079 -0.00142 -0.00880 -0.01022 1.83308 A19 1.90412 -0.00022 0.00035 -0.00343 -0.00307 1.90105 A20 1.82356 0.00072 0.00176 0.00605 0.00779 1.83134 A21 1.77961 0.00027 0.00108 0.00443 0.00551 1.78512 A22 2.04376 0.00144 0.00277 0.00448 0.00718 2.05095 A23 2.15673 -0.00226 -0.00317 -0.00719 -0.01043 2.14630 A24 2.08146 0.00084 0.00011 0.00339 0.00343 2.08489 A25 2.12927 0.00013 -0.00171 -0.00089 -0.00263 2.12665 A26 2.08847 0.00044 -0.00017 0.00422 0.00402 2.09249 A27 2.06305 -0.00056 0.00180 -0.00246 -0.00068 2.06237 A28 2.10415 0.00019 -0.00069 0.00093 0.00024 2.10439 A29 2.10131 0.00004 -0.00062 0.00005 -0.00057 2.10074 A30 2.07643 -0.00023 0.00128 -0.00076 0.00052 2.07695 A31 2.09703 0.00009 -0.00049 0.00039 -0.00010 2.09693 A32 2.09216 -0.00010 0.00044 -0.00067 -0.00023 2.09194 A33 2.09398 0.00000 0.00004 0.00028 0.00033 2.09431 A34 2.10166 -0.00008 0.00054 -0.00039 0.00015 2.10180 A35 2.08905 0.00011 -0.00029 0.00080 0.00051 2.08956 A36 2.09245 -0.00003 -0.00025 -0.00039 -0.00064 2.09181 A37 2.09318 -0.00009 -0.00002 -0.00058 -0.00060 2.09258 A38 2.09774 -0.00000 0.00001 -0.00007 -0.00006 2.09768 A39 2.09217 0.00009 0.00001 0.00067 0.00068 2.09285 A40 2.10675 0.00045 -0.00113 0.00230 0.00116 2.10792 A41 2.08723 -0.00013 0.00065 -0.00022 0.00041 2.08764 A42 2.08728 -0.00032 0.00081 -0.00222 -0.00143 2.08585 A43 2.13639 -0.00138 -0.00125 -0.00463 -0.00588 2.13050 A44 2.08150 0.00134 -0.00147 0.00533 0.00384 2.08534 A45 2.06521 0.00004 0.00271 -0.00059 0.00211 2.06733 A46 2.10260 0.00008 -0.00156 0.00058 -0.00099 2.10162 A47 2.09516 -0.00018 0.00006 -0.00081 -0.00075 2.09441 A48 2.08253 0.00011 0.00142 0.00059 0.00201 2.08454 A49 2.09743 -0.00008 -0.00005 -0.00024 -0.00030 2.09713 A50 2.09178 -0.00000 -0.00008 -0.00035 -0.00043 2.09135 A51 2.09397 0.00008 0.00013 0.00058 0.00072 2.09469 A52 2.10088 -0.00006 0.00030 -0.00049 -0.00020 2.10068 A53 2.08975 0.00010 -0.00029 0.00083 0.00055 2.09030 A54 2.09254 -0.00004 -0.00002 -0.00032 -0.00033 2.09221 A55 2.09335 0.00002 -0.00019 0.00017 -0.00003 2.09332 A56 2.09818 -0.00007 0.00041 -0.00054 -0.00013 2.09805 A57 2.09166 0.00005 -0.00022 0.00038 0.00015 2.09181 A58 2.10535 -0.00001 -0.00135 0.00050 -0.00087 2.10448 A59 2.08457 0.00005 0.00053 0.00016 0.00067 2.08524 A60 2.09126 -0.00004 0.00116 -0.00080 0.00035 2.09161 D1 3.11606 0.00002 -0.00443 0.01335 0.00891 3.12497 D2 0.00840 -0.00022 -0.00005 -0.04648 -0.04652 -0.03812 D3 -1.05235 0.00009 -0.00406 0.01466 0.01059 -1.04176 D4 2.12318 -0.00015 0.00032 -0.04516 -0.04484 2.07833 D5 1.00557 -0.00004 -0.00446 0.01240 0.00793 1.01350 D6 -2.10210 -0.00028 -0.00008 -0.04743 -0.04750 -2.14960 D7 2.94422 -0.00004 -0.02683 -0.09354 -0.12038 2.82384 D8 -1.20414 -0.00040 -0.02836 -0.10670 -0.13501 -1.33916 D9 0.79467 -0.00059 -0.02802 -0.10932 -0.13739 0.65728 D10 -0.23032 0.00020 -0.03107 -0.03547 -0.06655 -0.29687 D11 1.90450 -0.00017 -0.03261 -0.04863 -0.08118 1.82332 D12 -2.37987 -0.00035 -0.03227 -0.05124 -0.08356 -2.46343 D13 2.71803 -0.00048 -0.03182 -0.07910 -0.11090 2.60713 D14 -1.27684 -0.00072 -0.03200 -0.08218 -0.11418 -1.39102 D15 0.63401 -0.00076 -0.03025 -0.08194 -0.11220 0.52180 D16 0.64288 0.00020 -0.02943 -0.06038 -0.08980 0.55307 D17 2.93119 -0.00004 -0.02962 -0.06345 -0.09308 2.83811 D18 -1.44115 -0.00008 -0.02787 -0.06322 -0.09111 -1.53225 D19 -1.45292 0.00009 -0.02709 -0.06280 -0.08987 -1.54279 D20 0.83539 -0.00014 -0.02728 -0.06587 -0.09314 0.74225 D21 2.74624 -0.00018 -0.02553 -0.06564 -0.09117 2.65507 D22 3.13884 0.00012 0.01407 0.04187 0.05595 -3.08839 D23 -0.05655 0.00048 0.00352 0.05670 0.06023 0.00368 D24 0.84131 0.00023 0.01323 0.04406 0.05729 0.89860 D25 -2.35408 0.00058 0.00269 0.05888 0.06157 -2.29251 D26 -1.05100 -0.00031 0.01110 0.03767 0.04876 -1.00225 D27 2.03679 0.00004 0.00055 0.05249 0.05303 2.08983 D28 0.40702 0.00010 -0.00830 -0.00342 -0.01174 0.39528 D29 -2.65890 -0.00009 -0.00697 -0.01696 -0.02396 -2.68285 D30 -2.68320 -0.00014 0.00179 -0.01723 -0.01541 -2.69860 D31 0.53407 -0.00033 0.00312 -0.03077 -0.02762 0.50645 D32 0.73164 -0.00028 0.02372 -0.00617 0.01752 0.74916 D33 -2.39537 -0.00039 0.02469 -0.01565 0.00901 -2.38635 D34 -2.46485 0.00009 0.01297 0.00898 0.02198 -2.44288 D35 0.69133 -0.00001 0.01394 -0.00050 0.01347 0.70479 D36 -3.09538 -0.00013 0.00281 -0.00872 -0.00589 -3.10126 D37 0.10153 -0.00017 0.00332 -0.01342 -0.01008 0.09145 D38 -0.02840 0.00010 0.00142 0.00491 0.00633 -0.02208 D39 -3.11468 0.00005 0.00193 0.00021 0.00214 -3.11254 D40 3.07069 0.00018 -0.00361 0.01264 0.00906 3.07975 D41 -0.00410 0.00023 -0.00865 0.01522 0.00658 0.00248 D42 0.00192 -0.00003 -0.00218 -0.00044 -0.00262 -0.00070 D43 -3.07287 0.00001 -0.00723 0.00213 -0.00510 -3.07797 D44 0.03309 -0.00009 0.00057 -0.00579 -0.00521 0.02787 D45 -3.10347 -0.00008 0.00071 -0.00521 -0.00450 -3.10797 D46 3.12014 -0.00004 0.00001 -0.00113 -0.00111 3.11903 D47 -0.01641 -0.00003 0.00015 -0.00055 -0.00040 -0.01681 D48 -0.01104 0.00003 -0.00191 0.00218 0.00027 -0.01077 D49 3.12239 0.00010 -0.00250 0.00533 0.00282 3.12521 D50 3.12551 0.00001 -0.00205 0.00161 -0.00044 3.12507 D51 -0.02425 0.00009 -0.00264 0.00475 0.00211 -0.02214 D52 -0.01544 0.00004 0.00114 0.00232 0.00345 -0.01199 D53 3.11150 0.00008 0.00129 0.00333 0.00462 3.11612 D54 3.13434 -0.00003 0.00173 -0.00084 0.00089 3.13523 D55 -0.02191 0.00000 0.00188 0.00018 0.00206 -0.01985 D56 0.01968 -0.00004 0.00093 -0.00313 -0.00220 0.01749 D57 3.09447 -0.00008 0.00597 -0.00562 0.00035 3.09482 D58 -3.10730 -0.00007 0.00078 -0.00413 -0.00336 -3.11066 D59 -0.03251 -0.00011 0.00581 -0.00663 -0.00081 -0.03332 D60 3.12645 -0.00007 0.00190 -0.00569 -0.00377 3.12268 D61 0.06711 -0.00018 0.00293 -0.01074 -0.00779 0.05933 D62 -0.02961 0.00004 0.00091 0.00375 0.00467 -0.02493 D63 -3.08894 -0.00006 0.00195 -0.00130 0.00065 -3.08828 D64 3.10840 0.00002 -0.00437 0.00377 -0.00058 3.10781 D65 0.03494 0.00006 -0.00948 0.00612 -0.00334 0.03159 D66 -0.01921 -0.00007 -0.00342 -0.00529 -0.00872 -0.02792 D67 -3.09267 -0.00003 -0.00852 -0.00294 -0.01148 -3.10414 D68 0.05341 0.00000 0.00222 -0.00043 0.00180 0.05521 D69 -3.09058 -0.00004 0.00227 -0.00243 -0.00016 -3.09074 D70 3.11333 0.00010 0.00113 0.00452 0.00567 3.11900 D71 -0.03066 0.00005 0.00118 0.00252 0.00371 -0.02695 D72 -0.02861 -0.00002 -0.00299 -0.00147 -0.00445 -0.03306 D73 3.10806 0.00005 -0.00288 0.00263 -0.00025 3.10780 D74 3.11539 0.00003 -0.00303 0.00053 -0.00249 3.11290 D75 -0.03114 0.00009 -0.00293 0.00464 0.00171 -0.02943 D76 -0.02024 -0.00001 0.00044 -0.00003 0.00040 -0.01984 D77 3.11925 0.00007 0.00184 0.00423 0.00607 3.12532 D78 3.12630 -0.00008 0.00034 -0.00414 -0.00381 3.12249 D79 -0.01740 0.00000 0.00174 0.00012 0.00186 -0.01554 D80 0.04389 0.00006 0.00277 0.00349 0.00625 0.05014 D81 3.11708 0.00002 0.00786 0.00117 0.00903 3.12612 D82 -3.09561 -0.00002 0.00137 -0.00076 0.00060 -3.09501 D83 -0.02241 -0.00006 0.00646 -0.00308 0.00338 -0.01903 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.326187 0.001800 NO RMS Displacement 0.066777 0.001200 NO Predicted change in Energy=-3.874724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286123 -0.233405 -0.135742 2 6 0 0.253757 -0.473243 1.348932 3 6 0 1.369544 0.171930 2.185393 4 6 0 0.952815 0.218831 3.652878 5 6 0 1.929075 0.138820 4.776417 6 6 0 1.402101 0.126619 6.115121 7 6 0 0.072028 -0.280523 6.392154 8 6 0 -0.420989 -0.237040 7.678815 9 6 0 0.378330 0.242158 8.721282 10 6 0 1.681054 0.667034 8.473021 11 6 0 2.194423 0.602400 7.190986 12 1 0 3.189111 0.973515 6.997330 13 1 0 2.288389 1.059282 9.278455 14 1 0 -0.021206 0.287594 9.727211 15 1 0 -1.427310 -0.579835 7.882180 16 1 0 -0.554486 -0.674137 5.603759 17 6 0 3.349301 0.014851 4.573310 18 6 0 4.036705 0.770441 3.595287 19 6 0 5.403849 0.640656 3.444619 20 6 0 6.109198 -0.287193 4.213158 21 6 0 5.448215 -1.061086 5.164746 22 6 0 4.090445 -0.894708 5.367446 23 1 0 3.576949 -1.505393 6.095303 24 1 0 5.994763 -1.790361 5.748720 25 1 0 7.175981 -0.405847 4.067669 26 1 0 5.927259 1.257811 2.725619 27 1 0 3.505670 1.506584 3.009837 28 1 0 0.274288 1.058165 3.831579 29 1 0 0.288428 -0.653965 3.790210 30 1 0 2.260495 -0.442845 2.027200 31 1 0 1.601381 1.160152 1.781639 32 8 0 -0.612473 -1.121858 1.890131 33 1 0 -0.540182 -0.752297 -0.616311 34 1 0 0.223763 0.837397 -0.348911 35 1 0 1.234429 -0.586628 -0.551736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504269 0.000000 3 C 2.593409 1.536521 0.000000 4 C 3.873324 2.505158 1.526229 0.000000 5 C 5.192991 3.863802 2.650958 1.490579 0.000000 6 C 6.359899 4.939138 3.930124 2.504596 1.438741 7 C 6.531576 5.050174 4.425505 2.920406 2.497013 8 C 7.846485 6.370125 5.792318 4.278238 3.753396 9 C 8.870262 7.408027 6.610997 5.100911 4.239982 10 C 8.767407 7.354594 6.314779 4.895406 3.742379 11 C 7.617160 6.249223 5.091335 3.769207 2.472945 12 H 7.795173 6.527926 5.206544 4.093401 2.686422 13 H 9.711190 8.328607 7.207163 5.842707 4.609197 14 H 9.881485 8.417246 7.669849 6.152314 5.323165 15 H 8.206275 6.746902 6.390691 4.918319 4.628990 16 H 5.817451 4.335570 4.012847 2.622076 2.741070 17 C 5.623155 4.496359 3.105843 2.575257 1.440022 18 C 5.384715 4.572041 3.075673 3.133364 2.497222 19 C 6.306670 5.670637 4.252172 4.475825 3.754941 20 C 7.268014 6.521089 5.175610 5.211359 4.239361 21 C 7.444960 6.472124 5.199272 4.912490 3.738305 22 C 6.722743 5.571917 4.320472 3.744921 2.467593 23 H 7.160546 5.885319 4.793062 3.977998 2.675516 24 H 8.345033 7.352012 6.159589 5.818131 4.604012 25 H 8.072704 7.437288 6.131190 6.268179 5.322500 26 H 6.498733 6.089371 4.716328 5.165693 4.630701 27 H 4.825735 4.153704 2.650291 2.930679 2.734454 28 H 4.172281 2.917047 2.166778 1.093990 2.115712 29 H 3.948415 2.448204 2.103890 1.105461 2.071916 30 H 2.936040 2.118483 1.093968 2.188761 2.829553 31 H 2.710767 2.161320 1.092406 2.192774 3.181069 32 O 2.387673 1.209939 2.385258 2.711983 4.047150 33 H 1.087646 2.137847 3.514370 4.625808 5.997736 34 H 1.093594 2.145075 2.859783 4.114421 5.446567 35 H 1.094121 2.141755 2.843509 4.290321 5.421995 6 7 8 9 10 6 C 0.000000 7 C 1.418311 0.000000 8 C 2.429206 1.378569 0.000000 9 C 2.802416 2.406627 1.398313 0.000000 10 C 2.435068 2.795861 2.422126 1.392567 0.000000 11 C 1.418318 2.433566 2.789805 2.402036 1.382512 12 H 2.165394 3.413950 3.868163 3.377482 2.132095 13 H 3.414974 3.877894 3.402943 2.150920 1.082330 14 H 3.885732 3.384384 2.151974 1.083322 2.148175 15 H 3.409860 2.134896 1.082381 2.154089 3.400838 16 H 2.175071 1.081211 2.124790 3.380635 3.876731 17 C 2.486213 3.759781 4.891083 5.107250 4.291402 18 C 3.702054 4.964439 6.128723 6.319701 5.417755 19 C 4.838367 6.161562 7.254481 7.297795 6.256574 20 C 5.093669 6.418371 7.393012 7.310694 6.218154 21 C 4.322603 5.569488 6.437946 6.328597 5.303073 22 C 2.971417 4.192246 5.111554 5.130349 4.229515 23 H 2.719158 3.724634 4.483273 4.492312 3.737298 24 H 4.990150 6.145926 6.877495 6.671700 5.662922 25 H 6.149249 7.475633 8.413253 8.263419 7.124074 26 H 5.765880 7.077689 8.189565 8.232262 7.170209 27 H 3.996511 5.140401 6.344937 6.633222 5.820692 28 H 2.711882 2.896470 4.118518 4.958416 4.865692 29 H 2.693472 2.637499 3.974713 5.012643 5.060945 30 H 4.215712 4.885546 6.258871 6.987311 6.566292 31 H 4.459481 5.066687 6.388960 7.106139 6.710000 32 O 4.844352 4.630831 5.859047 7.036111 7.196863 33 H 7.060958 7.050954 8.311968 9.435213 9.463844 34 H 6.608888 6.834817 8.124931 9.091018 8.943110 35 H 6.706998 7.047162 8.402654 9.349260 9.122357 11 12 13 14 15 11 C 0.000000 12 H 1.079182 0.000000 13 H 2.138948 2.454014 0.000000 14 H 3.382389 4.269529 2.476108 0.000000 15 H 3.871999 4.950474 4.294497 2.476630 0.000000 16 H 3.421306 4.321032 4.958837 4.267572 2.441704 17 C 2.920819 2.611622 4.935053 6.164203 5.841085 18 C 4.043673 3.511915 5.953019 7.368872 7.075037 19 C 4.933269 4.199716 6.626838 8.308239 8.236885 20 C 4.998430 4.227044 6.486047 8.265411 8.387271 21 C 4.178516 3.549861 5.603844 7.249110 7.408704 22 C 3.026802 2.638026 4.728792 6.108278 6.071956 23 H 2.748580 2.666280 4.286070 5.417774 5.393718 24 H 4.716780 4.131551 5.858045 7.505875 7.816917 25 H 5.965534 5.136213 7.292973 9.182090 9.412618 26 H 5.856887 5.081909 7.498029 9.238390 9.168247 27 H 4.474251 4.035403 6.401361 7.684264 7.240661 28 H 3.896185 4.304108 5.807328 5.953115 4.688907 29 H 4.095918 4.620420 6.087355 6.019168 4.437733 30 H 5.268927 5.250772 7.405259 8.064110 6.920944 31 H 5.470267 5.455195 7.528904 8.156363 7.029732 32 O 6.241057 6.702695 8.231628 7.984734 6.071442 33 H 8.382550 8.651797 10.449355 10.408610 8.546408 34 H 7.796715 7.923325 9.848761 10.094084 8.513839 35 H 7.892093 7.952562 10.022600 10.392191 8.843973 16 17 18 19 20 16 H 0.000000 17 C 4.095861 0.000000 18 C 5.215342 1.414203 0.000000 19 C 6.472427 2.426261 1.381531 0.000000 20 C 6.818224 2.799638 2.407401 1.396092 0.000000 21 C 6.031159 2.431641 2.794647 2.420068 1.393315 22 C 4.656166 1.416772 2.432315 2.789199 2.403501 23 H 4.242801 2.163198 3.411872 3.869006 3.382124 24 H 6.645271 3.411576 3.876721 3.401162 2.151873 25 H 7.886169 3.882801 3.385535 2.150305 1.083177 26 H 7.350451 3.406579 2.137299 1.082497 2.152420 27 H 5.288558 2.166603 1.080119 2.131185 3.382895 28 H 2.613112 3.330822 3.780794 5.161051 6.000147 29 H 1.999967 3.229475 4.014538 5.288006 5.847630 30 H 4.557344 2.806718 2.661932 3.614378 4.428900 31 H 4.756152 3.487172 3.061372 4.182600 5.322359 32 O 3.740969 4.918050 5.301246 6.459026 7.160585 33 H 6.220577 6.530602 6.403451 7.332324 8.231303 34 H 6.190694 5.888449 5.486320 6.423618 7.530971 35 H 6.410772 5.576788 5.185769 5.904333 6.823288 21 22 23 24 25 21 C 0.000000 22 C 1.382862 0.000000 23 H 2.136581 1.079995 0.000000 24 H 1.082396 2.138689 2.459095 0.000000 25 H 2.148974 3.383628 4.274731 2.477516 0.000000 26 H 3.399427 3.871237 4.951164 4.293606 2.475513 27 H 3.874280 3.415624 4.312446 4.956502 4.271719 28 H 5.747876 4.553642 4.754350 6.671834 7.059209 29 H 5.355231 4.123223 4.105211 6.139171 6.897604 30 H 4.515304 3.835380 4.405851 5.441532 5.322300 31 H 5.583676 4.824510 5.442031 6.614005 6.225307 32 O 6.889030 5.853269 5.948263 7.680571 8.118766 33 H 8.329278 7.567584 7.909721 9.181324 9.033209 34 H 7.829403 7.115346 7.632851 8.797196 8.329776 35 H 7.117533 6.579397 7.107367 7.987835 7.528189 26 27 28 29 30 26 H 0.000000 27 H 2.450870 0.000000 28 H 5.763601 3.364249 0.000000 29 H 6.048526 3.953177 1.712688 0.000000 30 H 4.101851 2.513227 3.074709 2.653644 0.000000 31 H 4.428753 2.292335 2.444142 3.008193 1.750524 32 O 7.009205 5.012140 3.050912 2.154262 2.955299 33 H 7.552273 5.883911 4.870817 4.484829 3.863638 34 H 6.493023 4.743407 4.186620 4.400076 3.381302 35 H 6.013790 4.714327 4.779191 4.444317 2.779280 31 32 33 34 35 31 H 0.000000 32 O 3.181272 0.000000 33 H 3.740845 2.534571 0.000000 34 H 2.557586 3.090515 1.783884 0.000000 35 H 2.937778 3.108091 1.783496 1.757962 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.856967 -1.370241 0.133174 2 6 0 -3.396349 -1.532576 -0.187868 3 6 0 -2.434490 -0.478153 0.381267 4 6 0 -1.006383 -1.016023 0.357154 5 6 0 0.187824 -0.139794 0.190060 6 6 0 1.475263 -0.777861 0.116911 7 6 0 1.617113 -2.134686 -0.271046 8 6 0 2.858793 -2.733385 -0.286586 9 6 0 3.989806 -2.015032 0.113486 10 6 0 3.875331 -0.687511 0.518241 11 6 0 2.638725 -0.069364 0.511896 12 1 0 2.549927 0.945570 0.867788 13 1 0 4.749593 -0.142238 0.849574 14 1 0 4.960057 -2.496902 0.113112 15 1 0 2.957915 -3.760139 -0.614456 16 1 0 0.758133 -2.700529 -0.604201 17 6 0 0.096472 1.289628 0.041501 18 6 0 -0.776083 2.072496 0.832535 19 6 0 -0.820003 3.444496 0.676606 20 6 0 -0.050200 4.063220 -0.310134 21 6 0 0.797195 3.308523 -1.118640 22 6 0 0.895763 1.942233 -0.929316 23 1 0 1.542190 1.356698 -1.566239 24 1 0 1.381615 3.788707 -1.892887 25 1 0 -0.113250 5.135786 -0.447604 26 1 0 -1.456424 4.039294 1.319244 27 1 0 -1.360290 1.608032 1.613326 28 1 0 -0.836647 -1.689691 1.202242 29 1 0 -0.975052 -1.707530 -0.504751 30 1 0 -2.553288 0.410054 -0.246221 31 1 0 -2.760137 -0.192723 1.384179 32 8 0 -2.967075 -2.454567 -0.843315 33 1 0 -5.433473 -2.163657 -0.337046 34 1 0 -5.012667 -1.392252 1.215404 35 1 0 -5.212455 -0.397758 -0.220387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4419519 0.3277513 0.2005559 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1199.8458434296 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.17D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.40D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999961 -0.000222 -0.001391 -0.008719 Ang= -1.01 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) = -733.222324478 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 0.001146166 -0.002567037 -0.000119551 2 6 -0.003636539 0.005494456 -0.000246516 3 6 0.001218440 -0.000487595 -0.000116618 4 6 0.000415845 -0.000532688 0.000563061 5 6 -0.001024434 -0.001175167 0.000098973 6 6 -0.000027168 0.000049664 -0.000759221 7 6 -0.000316377 0.000164093 0.000482871 8 6 0.000010257 0.000036927 0.000042260 9 6 -0.000270953 -0.000071105 -0.000008778 10 6 0.000144188 0.000019427 -0.000124513 11 6 -0.000866818 -0.000484727 0.000900976 12 1 0.000885198 0.000715332 -0.000276261 13 1 0.000029034 -0.000033144 0.000035977 14 1 0.000007220 -0.000086433 -0.000003589 15 1 -0.000031434 0.000049674 0.000020250 16 1 -0.000045926 -0.000105749 0.000347356 17 6 0.000698609 0.000287774 0.000142338 18 6 -0.000031050 -0.000247127 -0.000177065 19 6 -0.000034507 0.000121479 -0.000097370 20 6 -0.000048358 0.000004528 0.000058164 21 6 0.000218295 0.000129358 -0.000068167 22 6 0.000671223 0.000707855 -0.000501404 23 1 -0.000508540 -0.000794164 0.000465269 24 1 0.000051953 -0.000023628 -0.000006613 25 1 -0.000002620 0.000012632 0.000021834 26 1 0.000012444 -0.000034695 -0.000031223 27 1 -0.000270379 -0.000007947 -0.000294553 28 1 0.000002029 0.000903437 0.000223360 29 1 0.000124128 0.000301209 -0.000755127 30 1 0.000527385 -0.000166049 0.000236380 31 1 -0.000154038 -0.000757825 -0.000103165 32 8 0.000965531 -0.001666538 0.000044284 33 1 0.000113629 -0.000111603 -0.000074567 34 1 -0.000089523 0.000034897 0.000585678 35 1 0.000117090 0.000320479 -0.000504730 ------------------------------------------------------------------- Cartesian Forces: Max 0.005494456 RMS 0.000822057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002204198 RMS 0.000448785 Search for a local minimum. Step number 13 out of a maximum of 189 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 12 13 DE= -2.40D-04 DEPred=-3.87D-04 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 1.5000D-01 1.3016D+00 Trust test= 6.20D-01 RLast= 4.34D-01 DXMaxT set to 1.50D-01 ITU= 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00116 0.00270 0.00511 0.00673 0.00874 Eigenvalues --- 0.01336 0.01527 0.01622 0.01769 0.01880 Eigenvalues --- 0.01957 0.01997 0.02037 0.02041 0.02143 Eigenvalues --- 0.02180 0.02194 0.02215 0.02240 0.02243 Eigenvalues --- 0.02270 0.02285 0.02292 0.02293 0.02772 Eigenvalues --- 0.02844 0.03469 0.04083 0.05184 0.05246 Eigenvalues --- 0.07316 0.07417 0.09007 0.11092 0.12423 Eigenvalues --- 0.13630 0.15486 0.15911 0.15963 0.15982 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16043 0.16112 0.16238 0.21238 Eigenvalues --- 0.21818 0.21916 0.21992 0.22018 0.22067 Eigenvalues --- 0.23503 0.23579 0.24606 0.24990 0.25134 Eigenvalues --- 0.25303 0.28055 0.29041 0.29301 0.30275 Eigenvalues --- 0.31637 0.33633 0.34311 0.34377 0.34380 Eigenvalues --- 0.34578 0.34784 0.35085 0.35253 0.35274 Eigenvalues --- 0.35575 0.35580 0.35599 0.35611 0.35673 Eigenvalues --- 0.35677 0.36236 0.37127 0.37619 0.38535 Eigenvalues --- 0.39616 0.40127 0.41328 0.44644 0.44960 Eigenvalues --- 0.45318 0.45494 0.47550 0.47648 0.49002 Eigenvalues --- 0.49141 0.64708 1.00354 4.83671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-8.04314719D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77490 -0.77490 Iteration 1 RMS(Cart)= 0.08867903 RMS(Int)= 0.00329069 Iteration 2 RMS(Cart)= 0.00649919 RMS(Int)= 0.00040807 Iteration 3 RMS(Cart)= 0.00002217 RMS(Int)= 0.00040781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84266 -0.00023 -0.00183 -0.00135 -0.00318 2.83948 R2 2.05535 -0.00000 -0.00007 -0.00005 -0.00012 2.05524 R3 2.06659 -0.00007 -0.00001 -0.00014 -0.00015 2.06645 R4 2.06759 0.00019 0.00022 0.00051 0.00073 2.06832 R5 2.90360 0.00054 0.00075 0.00228 0.00303 2.90663 R6 2.28645 0.00022 0.00111 0.00058 0.00168 2.28814 R7 2.88415 0.00034 0.00272 0.00273 0.00545 2.88960 R8 2.06730 0.00049 -0.00016 0.00143 0.00127 2.06857 R9 2.06435 -0.00068 -0.00038 -0.00219 -0.00257 2.06177 R10 2.81679 -0.00025 -0.00160 0.00048 -0.00113 2.81566 R11 2.06734 0.00073 0.00158 0.00272 0.00430 2.07164 R12 2.08902 -0.00041 0.00122 -0.00049 0.00074 2.08976 R13 2.71883 0.00079 -0.00452 -0.00151 -0.00603 2.71280 R14 2.72125 0.00080 0.00159 0.00350 0.00509 2.72633 R15 2.68022 0.00069 0.00100 0.00151 0.00252 2.68274 R16 2.68023 0.00062 -0.00008 0.00182 0.00175 2.68198 R17 2.60512 0.00002 -0.00034 -0.00020 -0.00055 2.60457 R18 2.04319 -0.00019 -0.00013 0.00027 0.00014 2.04333 R19 2.64243 -0.00025 0.00105 0.00040 0.00143 2.64386 R20 2.04540 0.00002 -0.00008 0.00007 -0.00001 2.04539 R21 2.63157 0.00009 0.00030 0.00092 0.00121 2.63278 R22 2.04718 -0.00001 -0.00003 -0.00002 -0.00006 2.04713 R23 2.61257 -0.00002 -0.00027 0.00033 0.00006 2.61263 R24 2.04531 0.00003 -0.00030 0.00020 -0.00010 2.04520 R25 2.03936 0.00111 -0.00546 0.00440 -0.00106 2.03830 R26 2.67246 0.00010 -0.00124 -0.00034 -0.00158 2.67087 R27 2.67731 0.00016 -0.00222 0.00040 -0.00181 2.67550 R28 2.61071 -0.00008 0.00117 0.00037 0.00154 2.61225 R29 2.04113 0.00029 0.00130 0.00112 0.00241 2.04354 R30 2.63823 0.00000 0.00009 0.00011 0.00021 2.63844 R31 2.04562 0.00001 0.00000 0.00009 0.00009 2.04572 R32 2.63298 -0.00000 0.00019 0.00046 0.00065 2.63364 R33 2.04691 -0.00001 -0.00016 -0.00007 -0.00023 2.04668 R34 2.61323 0.00027 0.00078 0.00130 0.00208 2.61532 R35 2.04543 0.00004 -0.00026 0.00023 -0.00003 2.04540 R36 2.04090 0.00100 -0.00510 0.00430 -0.00080 2.04010 A1 1.92163 0.00015 0.00121 0.00139 0.00260 1.92423 A2 1.92546 -0.00108 -0.00108 -0.00609 -0.00717 1.91829 A3 1.92030 0.00092 -0.00097 0.00434 0.00336 1.92366 A4 1.91526 0.00029 0.00097 0.00091 0.00188 1.91713 A5 1.91395 -0.00025 0.00049 0.00043 0.00091 1.91486 A6 1.86651 -0.00004 -0.00066 -0.00103 -0.00169 1.86482 A7 2.04286 0.00038 0.00227 0.00272 0.00187 2.04472 A8 2.14402 0.00003 -0.00098 0.00068 -0.00343 2.14059 A9 2.09611 -0.00038 -0.00106 -0.00001 -0.00420 2.09190 A10 1.91565 0.00001 -0.00155 -0.00159 -0.00334 1.91231 A11 1.85118 0.00028 -0.01056 -0.00492 -0.01560 1.83559 A12 1.91002 -0.00029 0.01056 0.00135 0.01183 1.92185 A13 1.95917 -0.00048 -0.00334 -0.00454 -0.00805 1.95112 A14 1.96657 0.00051 0.00576 0.00858 0.01425 1.98082 A15 1.85676 -0.00004 -0.00129 0.00049 -0.00066 1.85610 A16 2.14631 -0.00095 -0.00021 0.00516 0.00495 2.15126 A17 1.92836 0.00056 0.00125 -0.00139 -0.00014 1.92821 A18 1.83308 -0.00049 -0.00792 -0.00772 -0.01565 1.81743 A19 1.90105 0.00001 -0.00238 -0.00486 -0.00723 1.89382 A20 1.83134 0.00093 0.00603 0.00568 0.01174 1.84308 A21 1.78512 0.00010 0.00427 0.00346 0.00774 1.79287 A22 2.05095 0.00148 0.00557 -0.00039 0.00505 2.05600 A23 2.14630 -0.00220 -0.00808 -0.00158 -0.00979 2.13651 A24 2.08489 0.00075 0.00266 0.00308 0.00561 2.09050 A25 2.12665 0.00099 -0.00204 -0.00067 -0.00281 2.12384 A26 2.09249 -0.00030 0.00311 0.00322 0.00623 2.09872 A27 2.06237 -0.00068 -0.00053 -0.00186 -0.00244 2.05992 A28 2.10439 0.00028 0.00019 0.00119 0.00139 2.10578 A29 2.10074 0.00014 -0.00044 0.00069 0.00023 2.10097 A30 2.07695 -0.00043 0.00040 -0.00198 -0.00159 2.07536 A31 2.09693 0.00010 -0.00008 0.00025 0.00016 2.09709 A32 2.09194 -0.00002 -0.00018 -0.00039 -0.00057 2.09137 A33 2.09431 -0.00008 0.00025 0.00014 0.00039 2.09470 A34 2.10180 -0.00005 0.00011 -0.00050 -0.00040 2.10140 A35 2.08956 -0.00000 0.00040 0.00031 0.00071 2.09027 A36 2.09181 0.00005 -0.00050 0.00020 -0.00029 2.09151 A37 2.09258 0.00009 -0.00046 0.00020 -0.00026 2.09232 A38 2.09768 -0.00005 -0.00005 0.00007 0.00002 2.09770 A39 2.09285 -0.00004 0.00052 -0.00024 0.00028 2.09313 A40 2.10792 0.00025 0.00090 0.00079 0.00172 2.10963 A41 2.08764 -0.00015 0.00031 0.00078 0.00108 2.08872 A42 2.08585 -0.00011 -0.00111 -0.00165 -0.00277 2.08309 A43 2.13050 -0.00141 -0.00456 -0.00361 -0.00820 2.12231 A44 2.08534 0.00142 0.00298 0.00443 0.00738 2.09272 A45 2.06733 -0.00001 0.00164 -0.00080 0.00082 2.06815 A46 2.10162 0.00015 -0.00077 0.00128 0.00052 2.10213 A47 2.09441 -0.00017 -0.00058 -0.00064 -0.00124 2.09317 A48 2.08454 0.00002 0.00156 -0.00041 0.00114 2.08568 A49 2.09713 -0.00009 -0.00023 -0.00032 -0.00055 2.09658 A50 2.09135 0.00006 -0.00033 -0.00013 -0.00047 2.09089 A51 2.09469 0.00003 0.00056 0.00045 0.00100 2.09569 A52 2.10068 0.00007 -0.00016 -0.00051 -0.00068 2.10000 A53 2.09030 -0.00003 0.00042 0.00050 0.00092 2.09121 A54 2.09221 -0.00004 -0.00026 0.00002 -0.00024 2.09197 A55 2.09332 0.00006 -0.00002 0.00049 0.00045 2.09378 A56 2.09805 -0.00007 -0.00010 -0.00031 -0.00042 2.09763 A57 2.09181 0.00001 0.00012 -0.00019 -0.00008 2.09173 A58 2.10448 -0.00017 -0.00067 -0.00017 -0.00084 2.10364 A59 2.08524 0.00010 0.00052 0.00106 0.00158 2.08682 A60 2.09161 0.00007 0.00027 -0.00082 -0.00055 2.09106 D1 3.12497 -0.00072 0.00691 -0.11098 -0.10402 3.02095 D2 -0.03812 0.00082 -0.03605 0.07112 0.03503 -0.00309 D3 -1.04176 -0.00097 0.00821 -0.11291 -0.10466 -1.14641 D4 2.07833 0.00057 -0.03475 0.06919 0.03439 2.11273 D5 1.01350 -0.00110 0.00615 -0.11522 -0.10903 0.90446 D6 -2.14960 0.00044 -0.03681 0.06688 0.03002 -2.11958 D7 2.82384 0.00116 -0.09328 0.08953 -0.00385 2.81999 D8 -1.33916 0.00075 -0.10462 0.08024 -0.02434 -1.36350 D9 0.65728 0.00071 -0.10646 0.07891 -0.02768 0.62959 D10 -0.29687 -0.00034 -0.05157 -0.08731 -0.13885 -0.43571 D11 1.82332 -0.00075 -0.06291 -0.09660 -0.15934 1.66398 D12 -2.46343 -0.00079 -0.06475 -0.09793 -0.16268 -2.62611 D13 2.60713 0.00019 -0.08594 -0.04709 -0.13303 2.47410 D14 -1.39102 -0.00013 -0.08848 -0.05102 -0.13950 -1.53052 D15 0.52180 -0.00002 -0.08695 -0.05143 -0.13836 0.38344 D16 0.55307 0.00013 -0.06959 -0.03710 -0.10673 0.44634 D17 2.83811 -0.00019 -0.07213 -0.04103 -0.11319 2.72491 D18 -1.53225 -0.00008 -0.07060 -0.04144 -0.11206 -1.64431 D19 -1.54279 0.00017 -0.06964 -0.04060 -0.11021 -1.65300 D20 0.74225 -0.00015 -0.07218 -0.04453 -0.11667 0.62557 D21 2.65507 -0.00004 -0.07065 -0.04494 -0.11554 2.53953 D22 -3.08839 0.00002 0.04336 0.03496 0.07835 -3.01004 D23 0.00368 0.00059 0.04667 0.06125 0.10786 0.11154 D24 0.89860 0.00010 0.04440 0.03751 0.08195 0.98055 D25 -2.29251 0.00067 0.04771 0.06380 0.11146 -2.18106 D26 -1.00225 -0.00045 0.03778 0.03296 0.07080 -0.93144 D27 2.08983 0.00012 0.04109 0.05925 0.10031 2.19014 D28 0.39528 0.00036 -0.00910 0.03139 0.02242 0.41770 D29 -2.68285 0.00037 -0.01857 0.01844 -0.00003 -2.68289 D30 -2.69860 -0.00010 -0.01194 0.00620 -0.00583 -2.70443 D31 0.50645 -0.00009 -0.02141 -0.00675 -0.02828 0.47817 D32 0.74916 -0.00068 0.01358 -0.02030 -0.00669 0.74247 D33 -2.38635 -0.00057 0.00698 -0.02578 -0.01875 -2.40511 D34 -2.44288 -0.00008 0.01703 0.00637 0.02336 -2.41952 D35 0.70479 0.00003 0.01043 0.00090 0.01130 0.71609 D36 -3.10126 -0.00005 -0.00456 -0.00997 -0.01445 -3.11571 D37 0.09145 0.00005 -0.00781 -0.00753 -0.01527 0.07618 D38 -0.02208 -0.00005 0.00490 0.00294 0.00783 -0.01425 D39 -3.11254 0.00005 0.00165 0.00537 0.00700 -3.10554 D40 3.07975 0.00012 0.00702 0.01125 0.01833 3.09808 D41 0.00248 0.00022 0.00510 0.01273 0.01788 0.02036 D42 -0.00070 0.00007 -0.00203 -0.00125 -0.00328 -0.00398 D43 -3.07797 0.00017 -0.00395 0.00023 -0.00373 -3.08171 D44 0.02787 -0.00001 -0.00404 -0.00302 -0.00705 0.02083 D45 -3.10797 0.00002 -0.00349 -0.00173 -0.00523 -3.11320 D46 3.11903 -0.00009 -0.00086 -0.00535 -0.00618 3.11285 D47 -0.01681 -0.00006 -0.00031 -0.00406 -0.00436 -0.02117 D48 -0.01077 0.00006 0.00021 0.00140 0.00160 -0.00916 D49 3.12521 0.00006 0.00219 0.00428 0.00646 3.13167 D50 3.12507 0.00003 -0.00034 0.00011 -0.00023 3.12484 D51 -0.02214 0.00003 0.00164 0.00299 0.00464 -0.01750 D52 -0.01199 -0.00003 0.00267 0.00030 0.00296 -0.00902 D53 3.11612 -0.00004 0.00358 0.00270 0.00629 3.12241 D54 3.13523 -0.00003 0.00069 -0.00259 -0.00190 3.13333 D55 -0.01985 -0.00003 0.00160 -0.00018 0.00142 -0.01843 D56 0.01749 -0.00003 -0.00170 -0.00034 -0.00203 0.01546 D57 3.09482 -0.00013 0.00027 -0.00173 -0.00143 3.09339 D58 -3.11066 -0.00003 -0.00260 -0.00274 -0.00534 -3.11600 D59 -0.03332 -0.00013 -0.00063 -0.00413 -0.00475 -0.03807 D60 3.12268 -0.00004 -0.00292 -0.00726 -0.01012 3.11256 D61 0.05933 -0.00011 -0.00603 -0.01066 -0.01664 0.04269 D62 -0.02493 -0.00014 0.00362 -0.00182 0.00180 -0.02313 D63 -3.08828 -0.00021 0.00051 -0.00522 -0.00472 -3.09300 D64 3.10781 0.00006 -0.00045 0.00646 0.00608 3.11390 D65 0.03159 0.00012 -0.00259 0.00526 0.00273 0.03433 D66 -0.02792 0.00017 -0.00676 0.00119 -0.00557 -0.03350 D67 -3.10414 0.00023 -0.00889 -0.00001 -0.00892 -3.11307 D68 0.05521 0.00002 0.00139 0.00065 0.00206 0.05727 D69 -3.09074 -0.00000 -0.00012 -0.00087 -0.00099 -3.09173 D70 3.11900 0.00008 0.00439 0.00402 0.00844 3.12744 D71 -0.02695 0.00006 0.00287 0.00250 0.00539 -0.02156 D72 -0.03306 0.00008 -0.00345 0.00124 -0.00221 -0.03527 D73 3.10780 0.00001 -0.00020 0.00190 0.00170 3.10950 D74 3.11290 0.00011 -0.00193 0.00277 0.00085 3.11375 D75 -0.02943 0.00003 0.00132 0.00343 0.00476 -0.02467 D76 -0.01984 -0.00006 0.00031 -0.00184 -0.00154 -0.02138 D77 3.12532 -0.00010 0.00470 0.00090 0.00560 3.13093 D78 3.12249 0.00002 -0.00295 -0.00250 -0.00545 3.11703 D79 -0.01554 -0.00003 0.00144 0.00024 0.00169 -0.01385 D80 0.05014 -0.00007 0.00485 0.00063 0.00548 0.05562 D81 3.12612 -0.00013 0.00700 0.00190 0.00892 3.13504 D82 -3.09501 -0.00003 0.00047 -0.00211 -0.00164 -3.09665 D83 -0.01903 -0.00008 0.00262 -0.00083 0.00180 -0.01723 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.433295 0.001800 NO RMS Displacement 0.088463 0.001200 NO Predicted change in Energy=-5.059034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268484 -0.337543 -0.101297 2 6 0 0.263457 -0.493825 1.393131 3 6 0 1.376358 0.221733 2.177513 4 6 0 0.970500 0.343216 3.646767 5 6 0 1.930060 0.183780 4.775426 6 6 0 1.397478 0.156774 6.108258 7 6 0 0.053838 -0.221563 6.366872 8 6 0 -0.444285 -0.210790 7.651944 9 6 0 0.365998 0.198898 8.716368 10 6 0 1.684251 0.588527 8.489594 11 6 0 2.199806 0.560663 7.207074 12 1 0 3.206799 0.906455 7.034410 13 1 0 2.302580 0.921743 9.312974 14 1 0 -0.034852 0.213696 9.722660 15 1 0 -1.462721 -0.527008 7.837223 16 1 0 -0.581225 -0.567412 5.562971 17 6 0 3.349913 0.034011 4.568038 18 6 0 4.047007 0.819093 3.621831 19 6 0 5.413546 0.679771 3.466778 20 6 0 6.106601 -0.287684 4.196906 21 6 0 5.434422 -1.090437 5.116716 22 6 0 4.078221 -0.912965 5.327859 23 1 0 3.558812 -1.540254 6.036519 24 1 0 5.972030 -1.846441 5.674373 25 1 0 7.172294 -0.412621 4.049608 26 1 0 5.944073 1.318568 2.772237 27 1 0 3.522338 1.580484 3.061095 28 1 0 0.390360 1.258968 3.809952 29 1 0 0.214415 -0.451916 3.784642 30 1 0 2.264394 -0.405824 2.051798 31 1 0 1.608604 1.179699 1.709816 32 8 0 -0.494496 -1.242085 1.969083 33 1 0 -0.484514 -0.981587 -0.549672 34 1 0 0.071643 0.704680 -0.367384 35 1 0 1.255036 -0.586929 -0.504374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502586 0.000000 3 C 2.594832 1.538125 0.000000 4 C 3.873531 2.505878 1.529113 0.000000 5 C 5.178325 3.831010 2.656536 1.489982 0.000000 6 C 6.330683 4.893026 3.931338 2.505196 1.435553 7 C 6.472769 4.985597 4.415462 2.925444 2.493433 8 C 7.786968 6.305058 5.785432 4.283689 3.750674 9 C 8.834506 7.356642 6.616493 5.107554 4.239993 10 C 8.755879 7.317782 6.330221 4.901285 3.744233 11 C 7.612429 6.217985 5.107781 3.772833 2.475422 12 H 7.816620 6.515219 5.235343 4.098098 2.693572 13 H 9.713488 8.299745 7.229295 5.849362 4.612234 14 H 9.844085 8.364845 7.675990 6.159869 5.323241 15 H 8.127304 6.671365 6.375994 4.923188 4.625017 16 H 5.732258 4.255170 3.989512 2.628485 2.736981 17 C 5.606777 4.459244 3.105603 2.570205 1.442714 18 C 5.429248 4.583242 3.094392 3.113194 2.493166 19 C 6.343324 5.674571 4.262732 4.459408 3.754097 20 C 7.249873 6.484287 5.168428 5.203866 4.242695 21 C 7.381154 6.399993 5.179632 4.913524 3.744418 22 C 6.657398 5.496380 4.302590 3.749932 2.474395 23 H 7.067218 5.789252 4.770706 3.994714 2.686165 24 H 8.256245 7.262673 6.133969 5.824182 4.611662 25 H 8.055945 7.402398 6.123726 6.260657 5.325743 26 H 6.573600 6.120139 4.735056 5.143203 4.627398 27 H 4.926167 4.207751 2.689266 2.895811 2.724898 28 H 4.226295 2.988212 2.170923 1.096263 2.111598 29 H 3.887998 2.392382 2.094464 1.105852 2.080672 30 H 2.936688 2.108396 1.094641 2.186126 2.806700 31 H 2.716261 2.170344 1.091044 2.204237 3.239315 32 O 2.384703 1.210829 2.384597 2.733864 3.973301 33 H 1.087584 2.138190 3.514024 4.634897 5.961956 34 H 1.093516 2.138368 2.900348 4.129407 5.493046 35 H 1.094509 2.142993 2.803778 4.263578 5.378284 6 7 8 9 10 6 C 0.000000 7 C 1.419644 0.000000 8 C 2.431083 1.378279 0.000000 9 C 2.804989 2.407148 1.399071 0.000000 10 C 2.437091 2.796505 2.423062 1.393208 0.000000 11 C 1.419244 2.433720 2.790029 2.402435 1.382545 12 H 2.166431 3.414557 3.867816 3.376355 2.129975 13 H 3.416811 3.878596 3.403956 2.151463 1.082275 14 H 3.888279 3.385059 2.153065 1.083293 2.148549 15 H 3.411395 2.134287 1.082375 2.155006 3.401976 16 H 2.176477 1.081284 2.123616 3.380588 3.877332 17 C 2.489849 3.763673 4.895543 5.112688 4.296571 18 C 3.693371 4.956170 6.121616 6.315757 5.415801 19 C 4.835260 6.160310 7.254164 7.298436 6.256568 20 C 5.101632 6.430324 7.406572 7.322351 6.225118 21 C 4.340001 5.591826 6.462226 6.348922 5.315921 22 C 2.989941 4.213460 5.132980 5.147702 4.240535 23 H 2.748893 3.759378 4.516842 4.516670 3.750102 24 H 5.012749 6.176146 6.910517 6.698115 5.677992 25 H 6.157171 7.488567 8.427921 8.275161 7.129825 26 H 5.757632 7.070238 8.183006 8.228078 7.167092 27 H 3.978339 5.119183 6.326031 6.622188 5.816455 28 H 2.740680 2.973729 4.197348 5.019687 4.901295 29 H 2.677560 2.597453 3.930401 4.976792 5.037808 30 H 4.186039 4.851843 6.223875 6.956011 6.539917 31 H 4.520757 5.105782 6.438688 7.183162 6.805924 32 O 4.761211 4.547822 5.775898 6.952894 7.114431 33 H 7.011832 6.978972 8.237856 9.379575 9.427467 34 H 6.632645 6.797680 8.087886 9.102583 9.003336 35 H 6.655845 6.985012 8.339946 9.296773 9.080604 11 12 13 14 15 11 C 0.000000 12 H 1.078620 0.000000 13 H 2.139101 2.451469 0.000000 14 H 3.382640 4.267892 2.476441 0.000000 15 H 3.872237 4.950126 4.295837 2.478372 0.000000 16 H 3.421953 4.322794 4.959480 4.267513 2.439445 17 C 2.926538 2.620045 4.939574 6.169202 5.844978 18 C 4.041400 3.515577 5.953375 7.365338 7.066727 19 C 4.932760 4.201085 6.626814 8.308930 8.236513 20 C 5.004384 4.229214 6.489025 8.276641 8.402608 21 C 4.190283 3.553510 5.609446 7.268318 7.435671 22 C 3.038334 2.642344 4.732884 6.123806 6.094909 23 H 2.762418 2.665724 4.286573 5.438602 5.430009 24 H 4.730010 4.132147 5.862348 7.530964 7.854575 25 H 5.970136 5.135578 7.293673 9.193408 9.429879 26 H 5.853353 5.082187 7.496611 9.234536 9.160831 27 H 4.469706 4.042415 6.403729 7.674514 7.218292 28 H 3.911799 4.295781 5.835543 6.019428 4.779386 29 H 4.084132 4.621745 6.067110 5.980404 4.386552 30 H 5.245488 5.237999 7.381637 8.031965 6.883111 31 H 5.563504 5.565986 7.639121 8.236491 7.063356 32 O 6.160009 6.631240 8.150982 7.902438 5.990313 33 H 8.351720 8.643426 10.424124 10.351411 8.455977 34 H 7.869068 8.040925 9.936475 10.102544 8.437233 35 H 7.853406 7.929240 9.987680 10.339102 8.773370 16 17 18 19 20 16 H 0.000000 17 C 4.099445 0.000000 18 C 5.206819 1.413365 0.000000 19 C 6.471999 2.426594 1.382345 0.000000 20 C 6.831647 2.800099 2.407819 1.396202 0.000000 21 C 6.054809 2.431175 2.793905 2.419993 1.393660 22 C 4.678154 1.415812 2.431364 2.789896 2.405069 23 H 4.279086 2.162958 3.411096 3.869382 3.382948 24 H 6.677835 3.411096 3.876043 3.401048 2.151916 25 H 7.901348 3.883150 3.386374 2.150862 1.083055 26 H 7.343339 3.406560 2.137789 1.082547 2.153170 27 H 5.264226 2.166146 1.081397 2.133666 3.385046 28 H 2.711589 3.291530 3.687811 5.068100 5.934415 29 H 1.951624 3.268207 4.041130 5.330357 5.908874 30 H 4.522388 2.775476 2.672665 3.619094 4.402045 31 H 4.763880 3.537540 3.119559 4.220714 5.345167 32 O 3.657695 4.812740 5.254073 6.390742 7.031967 33 H 6.127422 6.474969 6.417053 7.326602 8.151951 34 H 6.100292 5.962821 5.632979 6.575511 7.631399 35 H 6.339156 5.522991 5.176637 5.887936 6.762342 21 22 23 24 25 21 C 0.000000 22 C 1.383965 0.000000 23 H 2.136887 1.079572 0.000000 24 H 1.082379 2.139618 2.459374 0.000000 25 H 2.149035 3.384902 4.275117 2.477163 0.000000 26 H 3.399946 3.871995 4.951552 4.294235 2.477342 27 H 3.874979 3.415335 4.312017 4.957220 4.274554 28 H 5.715759 4.541107 4.778319 6.653922 6.989012 29 H 5.424998 4.186058 4.176173 6.218192 6.963033 30 H 4.462230 3.778854 4.340559 5.380056 5.298942 31 H 5.603336 4.854739 5.470084 6.626819 6.242176 32 O 6.714362 5.683259 5.749978 7.477325 7.987257 33 H 8.194731 7.441010 7.748452 9.009644 8.950073 34 H 7.877639 7.148793 7.629551 8.821883 8.436672 35 H 7.022638 6.487805 6.999964 7.874854 7.468807 26 27 28 29 30 26 H 0.000000 27 H 2.452924 0.000000 28 H 5.650145 3.236271 0.000000 29 H 6.081821 3.949243 1.720092 0.000000 30 H 4.127057 2.558618 3.061803 2.684639 0.000000 31 H 4.465906 2.376755 2.429192 2.985102 1.749541 32 O 6.975469 5.029348 3.229091 2.103135 2.884033 33 H 7.592926 5.971324 4.979137 4.422142 3.828269 34 H 6.687265 4.942550 4.225985 4.312473 3.448741 35 H 6.029442 4.748780 4.771625 4.415516 2.754200 31 32 33 34 35 31 H 0.000000 32 O 3.217963 0.000000 33 H 3.762657 2.532210 0.000000 34 H 2.627290 3.093459 1.784947 0.000000 35 H 2.854579 3.099690 1.784332 1.757111 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.798937 -1.511561 0.057290 2 6 0 -3.319775 -1.611753 -0.187262 3 6 0 -2.428633 -0.530071 0.446501 4 6 0 -0.981307 -1.021293 0.492698 5 6 0 0.190319 -0.136837 0.237594 6 6 0 1.485141 -0.750140 0.147562 7 6 0 1.640163 -2.116616 -0.204715 8 6 0 2.891748 -2.691624 -0.255255 9 6 0 4.025312 -1.937077 0.065824 10 6 0 3.901203 -0.597570 0.428243 11 6 0 2.652148 -0.005779 0.461052 12 1 0 2.560850 1.018695 0.785918 13 1 0 4.778562 -0.021903 0.693134 14 1 0 5.005132 -2.397938 0.032922 15 1 0 2.996745 -3.727498 -0.551016 16 1 0 0.780449 -2.710503 -0.482864 17 6 0 0.058577 1.288529 0.057594 18 6 0 -0.794960 2.062579 0.876082 19 6 0 -0.877072 3.431838 0.705008 20 6 0 -0.167686 4.053179 -0.324598 21 6 0 0.659945 3.305128 -1.159903 22 6 0 0.800888 1.943780 -0.954407 23 1 0 1.437900 1.365685 -1.606709 24 1 0 1.201205 3.787490 -1.963587 25 1 0 -0.259002 5.122168 -0.472694 26 1 0 -1.498655 4.020473 1.367618 27 1 0 -1.338193 1.593459 1.684935 28 1 0 -0.797094 -1.585753 1.414243 29 1 0 -0.937276 -1.805236 -0.286021 30 1 0 -2.539674 0.346981 -0.199013 31 1 0 -2.822347 -0.244392 1.423105 32 8 0 -2.836502 -2.422997 -0.945179 33 1 0 -5.329616 -2.252700 -0.535947 34 1 0 -5.012022 -1.664061 1.118947 35 1 0 -5.157393 -0.509267 -0.197395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4415019 0.3305166 0.2025599 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1200.8486952810 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.05D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.91D-07 NBFU= 586 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999932 -0.000099 -0.001107 -0.011614 Ang= -1.34 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) = -733.221957678 A.U. after 15 cycles NFock= 15 Conv=0.47D-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 -0.001257020 0.001879698 0.000152382 2 6 0.006549079 -0.008980713 -0.002490030 3 6 -0.000690696 0.001297886 0.001150343 4 6 -0.002013835 0.000679099 -0.000536224 5 6 0.001403851 0.000514496 -0.001875786 6 6 -0.000848771 -0.002265646 0.000884682 7 6 -0.000314963 0.000718628 0.000240313 8 6 0.000365779 0.000422692 0.000818300 9 6 -0.000347205 -0.000443650 -0.000660263 10 6 -0.000219566 -0.000242526 -0.000671882 11 6 -0.000993778 -0.000321700 0.000883255 12 1 0.001346771 0.000721790 -0.000604362 13 1 -0.000000820 0.000164883 -0.000008007 14 1 -0.000104259 0.000012120 -0.000030816 15 1 0.000028822 -0.000059143 0.000106897 16 1 0.000149281 -0.000168645 0.000512869 17 6 -0.000233059 0.000721076 0.001269486 18 6 0.000060940 -0.000240411 -0.001440149 19 6 -0.000613344 -0.000003310 -0.000201962 20 6 -0.000489566 0.000082785 0.000445365 21 6 -0.000194480 0.000678993 0.000194549 22 6 0.001271634 0.000692909 -0.000702774 23 1 -0.000874406 -0.001112412 0.000539210 24 1 -0.000008857 -0.000132475 -0.000089902 25 1 0.000028014 -0.000058742 -0.000136846 26 1 0.000050666 -0.000033892 0.000058620 27 1 -0.000012682 -0.000292383 -0.000059377 28 1 0.000217500 0.000219462 0.000586139 29 1 0.001144675 0.000381175 0.000383185 30 1 -0.000208277 -0.000238319 -0.000472870 31 1 -0.000030253 0.000368833 0.000804508 32 8 -0.002753226 0.004262159 0.001075273 33 1 -0.000147365 0.000198213 0.000038500 34 1 -0.000192414 0.000303808 -0.000711957 35 1 -0.000068166 0.000273263 0.000549329 ------------------------------------------------------------------- Cartesian Forces: Max 0.008980713 RMS 0.001398460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003942334 RMS 0.000752376 Search for a local minimum. Step number 14 out of a maximum of 189 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 13 14 DE= 3.67D-04 DEPred=-5.06D-04 R=-7.25D-01 Trust test=-7.25D-01 RLast= 5.48D-01 DXMaxT set to 7.50D-02 ITU= -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00203 0.00298 0.00526 0.00667 0.00872 Eigenvalues --- 0.01495 0.01616 0.01671 0.01805 0.01938 Eigenvalues --- 0.01995 0.02033 0.02040 0.02142 0.02179 Eigenvalues --- 0.02193 0.02209 0.02240 0.02242 0.02269 Eigenvalues --- 0.02274 0.02291 0.02292 0.02670 0.02762 Eigenvalues --- 0.02873 0.03471 0.04066 0.05203 0.05282 Eigenvalues --- 0.07287 0.07436 0.09006 0.11183 0.12365 Eigenvalues --- 0.13527 0.15516 0.15914 0.15974 0.15988 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16044 0.16105 0.16312 0.21469 Eigenvalues --- 0.21880 0.21986 0.21994 0.22054 0.22123 Eigenvalues --- 0.23513 0.23583 0.24620 0.24887 0.25098 Eigenvalues --- 0.25237 0.28057 0.29021 0.29238 0.29919 Eigenvalues --- 0.31641 0.33653 0.34278 0.34375 0.34399 Eigenvalues --- 0.34481 0.34739 0.35085 0.35189 0.35263 Eigenvalues --- 0.35575 0.35579 0.35599 0.35611 0.35673 Eigenvalues --- 0.35677 0.36220 0.37125 0.37685 0.38551 Eigenvalues --- 0.39620 0.40127 0.41183 0.44639 0.44963 Eigenvalues --- 0.45318 0.45492 0.47550 0.47655 0.49002 Eigenvalues --- 0.49178 0.64577 1.00354 4.82549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-1.29524559D-03. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41671 0.27408 0.30920 Iteration 1 RMS(Cart)= 0.07064264 RMS(Int)= 0.00312868 Iteration 2 RMS(Cart)= 0.00388032 RMS(Int)= 0.00002741 Iteration 3 RMS(Cart)= 0.00001236 RMS(Int)= 0.00002623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83948 0.00024 0.00259 -0.00062 0.00196 2.84144 R2 2.05524 -0.00003 0.00010 -0.00006 0.00004 2.05527 R3 2.06645 0.00050 0.00009 0.00035 0.00043 2.06688 R4 2.06832 -0.00033 -0.00051 0.00007 -0.00045 2.06787 R5 2.90663 0.00013 -0.00207 0.00224 0.00018 2.90681 R6 2.28814 -0.00040 -0.00142 0.00024 -0.00118 2.28696 R7 2.88960 0.00028 -0.00426 0.00250 -0.00177 2.88784 R8 2.06857 0.00002 -0.00068 0.00082 0.00015 2.06872 R9 2.06177 -0.00003 0.00165 -0.00142 0.00023 2.06201 R10 2.81566 -0.00069 0.00130 0.00125 0.00255 2.81821 R11 2.07164 0.00016 -0.00314 0.00214 -0.00100 2.07064 R12 2.08976 -0.00101 -0.00092 -0.00177 -0.00269 2.08707 R13 2.71280 0.00174 0.00532 0.00017 0.00548 2.71829 R14 2.72633 -0.00101 -0.00360 0.00108 -0.00252 2.72381 R15 2.68274 0.00036 -0.00187 0.00119 -0.00068 2.68205 R16 2.68198 0.00003 -0.00099 0.00100 0.00001 2.68199 R17 2.60457 0.00017 0.00046 0.00004 0.00050 2.60506 R18 2.04333 -0.00042 -0.00003 -0.00038 -0.00041 2.04292 R19 2.64386 -0.00109 -0.00125 -0.00046 -0.00171 2.64215 R20 2.04539 0.00001 0.00004 0.00001 0.00005 2.04544 R21 2.63278 -0.00011 -0.00083 0.00031 -0.00051 2.63227 R22 2.04713 0.00001 0.00004 -0.00005 -0.00001 2.04712 R23 2.61263 -0.00048 0.00007 -0.00030 -0.00023 2.61240 R24 2.04520 0.00004 0.00018 -0.00001 0.00018 2.04538 R25 2.03830 0.00159 0.00280 0.00153 0.00433 2.04262 R26 2.67087 0.00030 0.00142 -0.00004 0.00138 2.67225 R27 2.67550 -0.00009 0.00194 0.00037 0.00231 2.67781 R28 2.61225 -0.00077 -0.00136 -0.00021 -0.00158 2.61068 R29 2.04354 -0.00017 -0.00193 -0.00034 -0.00226 2.04128 R30 2.63844 -0.00002 -0.00016 -0.00003 -0.00018 2.63826 R31 2.04572 -0.00003 -0.00006 -0.00001 -0.00007 2.04565 R32 2.63364 -0.00019 -0.00046 0.00001 -0.00044 2.63320 R33 2.04668 0.00005 0.00020 -0.00003 0.00017 2.04684 R34 2.61532 -0.00054 -0.00153 0.00008 -0.00145 2.61387 R35 2.04540 0.00004 0.00012 0.00001 0.00013 2.04554 R36 2.04010 0.00142 0.00250 0.00130 0.00380 2.04389 A1 1.92423 -0.00003 -0.00200 0.00086 -0.00114 1.92309 A2 1.91829 0.00096 0.00462 -0.00248 0.00214 1.92042 A3 1.92366 -0.00075 -0.00157 0.00177 0.00020 1.92387 A4 1.91713 -0.00043 -0.00148 -0.00014 -0.00163 1.91550 A5 1.91486 0.00040 -0.00072 0.00099 0.00028 1.91513 A6 1.86482 -0.00014 0.00125 -0.00106 0.00019 1.86501 A7 2.04472 0.00000 -0.00199 0.00124 -0.00069 2.04403 A8 2.14059 0.00089 0.00239 0.00121 0.00367 2.14426 A9 2.09190 -0.00062 0.00288 -0.00044 0.00250 2.09440 A10 1.91231 0.00193 0.00256 0.00139 0.00408 1.91639 A11 1.83559 -0.00067 0.01331 -0.00386 0.00952 1.84511 A12 1.92185 -0.00048 -0.01111 -0.00127 -0.01231 1.90953 A13 1.95112 -0.00040 0.00603 -0.00310 0.00301 1.95413 A14 1.98082 -0.00084 -0.01061 0.00498 -0.00557 1.97525 A15 1.85610 0.00040 0.00090 0.00113 0.00195 1.85805 A16 2.15126 -0.00394 -0.00280 0.00271 -0.00010 2.15116 A17 1.92821 0.00196 -0.00041 0.00036 -0.00005 1.92816 A18 1.81743 0.00121 0.01229 -0.00385 0.00844 1.82588 A19 1.89382 0.00065 0.00516 -0.00535 -0.00019 1.89363 A20 1.84308 0.00092 -0.00925 0.00301 -0.00627 1.83682 A21 1.79287 -0.00028 -0.00622 0.00396 -0.00228 1.79059 A22 2.05600 0.00269 -0.00517 0.00052 -0.00457 2.05142 A23 2.13651 -0.00262 0.00893 0.00079 0.00980 2.14631 A24 2.09050 -0.00007 -0.00433 -0.00116 -0.00542 2.08508 A25 2.12384 0.00215 0.00245 0.00215 0.00463 2.12847 A26 2.09872 -0.00181 -0.00488 -0.00007 -0.00491 2.09381 A27 2.05992 -0.00035 0.00164 -0.00208 -0.00043 2.05950 A28 2.10578 0.00006 -0.00089 0.00102 0.00012 2.10590 A29 2.10097 0.00022 0.00004 0.00081 0.00086 2.10183 A30 2.07536 -0.00028 0.00077 -0.00196 -0.00120 2.07417 A31 2.09709 0.00002 -0.00006 0.00031 0.00025 2.09734 A32 2.09137 0.00009 0.00040 -0.00029 0.00011 2.09148 A33 2.09470 -0.00011 -0.00033 -0.00003 -0.00036 2.09434 A34 2.10140 0.00004 0.00019 -0.00059 -0.00040 2.10100 A35 2.09027 -0.00012 -0.00057 0.00024 -0.00034 2.08993 A36 2.09151 0.00008 0.00037 0.00035 0.00072 2.09223 A37 2.09232 0.00025 0.00034 0.00026 0.00060 2.09292 A38 2.09770 -0.00010 0.00001 -0.00003 -0.00003 2.09767 A39 2.09313 -0.00015 -0.00037 -0.00024 -0.00061 2.09252 A40 2.10963 -0.00002 -0.00136 0.00109 -0.00028 2.10935 A41 2.08872 -0.00032 -0.00076 -0.00082 -0.00158 2.08714 A42 2.08309 0.00033 0.00206 -0.00059 0.00146 2.08455 A43 2.12231 -0.00120 0.00660 -0.00120 0.00540 2.12771 A44 2.09272 0.00078 -0.00549 0.00219 -0.00330 2.08942 A45 2.06815 0.00042 -0.00113 -0.00096 -0.00212 2.06603 A46 2.10213 -0.00025 0.00000 0.00100 0.00099 2.10312 A47 2.09317 0.00007 0.00095 -0.00022 0.00075 2.09392 A48 2.08568 0.00018 -0.00129 -0.00065 -0.00192 2.08375 A49 2.09658 -0.00015 0.00041 -0.00031 0.00010 2.09668 A50 2.09089 0.00015 0.00040 -0.00000 0.00040 2.09129 A51 2.09569 -0.00000 -0.00081 0.00031 -0.00049 2.09520 A52 2.10000 0.00034 0.00046 -0.00010 0.00035 2.10035 A53 2.09121 -0.00022 -0.00070 0.00026 -0.00045 2.09076 A54 2.09197 -0.00012 0.00025 -0.00014 0.00010 2.09207 A55 2.09378 -0.00001 -0.00026 0.00018 -0.00009 2.09369 A56 2.09763 0.00000 0.00028 -0.00024 0.00004 2.09767 A57 2.09173 0.00000 -0.00000 0.00009 0.00009 2.09182 A58 2.10364 -0.00036 0.00076 0.00042 0.00116 2.10480 A59 2.08682 0.00005 -0.00113 -0.00008 -0.00120 2.08562 A60 2.09106 0.00030 0.00021 -0.00044 -0.00022 2.09084 D1 3.02095 0.00125 0.05792 -0.00543 0.05251 3.07346 D2 -0.00309 -0.00144 -0.00605 -0.02505 -0.03112 -0.03422 D3 -1.14641 0.00132 0.05777 -0.00667 0.05112 -1.09529 D4 2.11273 -0.00137 -0.00620 -0.02629 -0.03251 2.08022 D5 0.90446 0.00127 0.06115 -0.00840 0.05277 0.95724 D6 -2.11958 -0.00142 -0.00282 -0.02802 -0.03086 -2.15044 D7 2.81999 -0.00084 0.03947 0.03120 0.07071 2.89070 D8 -1.36350 -0.00069 0.05595 0.02606 0.08198 -1.28153 D9 0.62959 -0.00079 0.05863 0.02476 0.08345 0.71304 D10 -0.43571 0.00187 0.10156 0.05036 0.15192 -0.28380 D11 1.66398 0.00203 0.11804 0.04522 0.16319 1.82717 D12 -2.62611 0.00192 0.12072 0.04392 0.16466 -2.46145 D13 2.47410 0.00047 0.11189 -0.02111 0.09078 2.56488 D14 -1.53052 -0.00032 0.11667 -0.02636 0.09032 -1.44020 D15 0.38344 0.00074 0.11540 -0.02358 0.09182 0.47526 D16 0.44634 0.00033 0.09002 -0.01540 0.07465 0.52100 D17 2.72491 -0.00046 0.09481 -0.02064 0.07419 2.79910 D18 -1.64431 0.00060 0.09353 -0.01786 0.07569 -1.56862 D19 -1.65300 0.00070 0.09207 -0.01816 0.07390 -1.57910 D20 0.62557 -0.00009 0.09686 -0.02340 0.07343 0.69900 D21 2.53953 0.00097 0.09558 -0.02062 0.07493 2.61446 D22 -3.01004 0.00006 -0.06300 0.03214 -0.03087 -3.04091 D23 0.11154 0.00033 -0.08154 0.04120 -0.04031 0.07123 D24 0.98055 0.00025 -0.06551 0.03506 -0.03047 0.95008 D25 -2.18106 0.00052 -0.08405 0.04411 -0.03991 -2.22096 D26 -0.93144 -0.00013 -0.05637 0.03142 -0.02499 -0.95643 D27 2.19014 0.00014 -0.07491 0.04048 -0.03442 2.15571 D28 0.41770 0.00017 -0.00945 0.01455 0.00502 0.42272 D29 -2.68289 0.00045 0.00743 0.01477 0.02215 -2.66074 D30 -2.70443 -0.00006 0.00816 0.00572 0.01393 -2.69050 D31 0.47817 0.00022 0.02504 0.00594 0.03106 0.50923 D32 0.74247 -0.00112 -0.00152 -0.02793 -0.02948 0.71299 D33 -2.40511 -0.00074 0.00815 -0.02341 -0.01528 -2.42039 D34 -2.41952 -0.00082 -0.02042 -0.01868 -0.03908 -2.45859 D35 0.71609 -0.00043 -0.01075 -0.01416 -0.02488 0.69121 D36 -3.11571 0.00015 0.01025 -0.00313 0.00710 -3.10862 D37 0.07618 0.00034 0.01203 0.00010 0.01211 0.08829 D38 -0.01425 -0.00016 -0.00652 -0.00330 -0.00982 -0.02407 D39 -3.10554 0.00003 -0.00474 -0.00007 -0.00480 -3.11034 D40 3.09808 -0.00011 -0.01349 0.00454 -0.00896 3.08912 D41 0.02036 0.00004 -0.01246 0.01029 -0.00218 0.01818 D42 -0.00398 0.00010 0.00273 0.00466 0.00738 0.00340 D43 -3.08171 0.00025 0.00376 0.01041 0.01416 -3.06755 D44 0.02083 0.00009 0.00572 -0.00065 0.00507 0.02589 D45 -3.11320 0.00012 0.00444 0.00029 0.00474 -3.10846 D46 3.11285 -0.00008 0.00395 -0.00376 0.00019 3.11304 D47 -0.02117 -0.00005 0.00267 -0.00281 -0.00014 -0.02132 D48 -0.00916 0.00005 -0.00102 0.00343 0.00242 -0.00675 D49 3.13167 -0.00006 -0.00464 0.00209 -0.00255 3.12912 D50 3.12484 0.00002 0.00027 0.00248 0.00275 3.12760 D51 -0.01750 -0.00009 -0.00336 0.00114 -0.00222 -0.01973 D52 -0.00902 -0.00011 -0.00280 -0.00207 -0.00487 -0.01389 D53 3.12241 -0.00018 -0.00510 -0.00295 -0.00805 3.11436 D54 3.13333 -0.00000 0.00084 -0.00072 0.00011 3.13344 D55 -0.01843 -0.00007 -0.00147 -0.00160 -0.00307 -0.02150 D56 0.01546 0.00003 0.00186 -0.00203 -0.00017 0.01529 D57 3.09339 -0.00014 0.00073 -0.00776 -0.00705 3.08634 D58 -3.11600 0.00010 0.00415 -0.00115 0.00300 -3.11299 D59 -0.03807 -0.00007 0.00302 -0.00689 -0.00387 -0.04194 D60 3.11256 0.00007 0.00707 -0.00348 0.00356 3.11612 D61 0.04269 0.00004 0.01211 -0.00565 0.00644 0.04913 D62 -0.02313 -0.00031 -0.00249 -0.00796 -0.01045 -0.03358 D63 -3.09300 -0.00034 0.00255 -0.01012 -0.00757 -3.10057 D64 3.11390 0.00004 -0.00337 0.00584 0.00245 3.11634 D65 0.03433 0.00009 -0.00056 0.00774 0.00716 0.04149 D66 -0.03350 0.00041 0.00595 0.01023 0.01617 -0.01733 D67 -3.11307 0.00046 0.00875 0.01212 0.02088 -3.09219 D68 0.05727 0.00001 -0.00176 0.00065 -0.00111 0.05616 D69 -3.09173 0.00004 0.00063 0.00003 0.00065 -3.09108 D70 3.12744 0.00004 -0.00668 0.00282 -0.00386 3.12358 D71 -0.02156 0.00007 -0.00429 0.00220 -0.00210 -0.02366 D72 -0.03527 0.00016 0.00267 0.00466 0.00733 -0.02794 D73 3.10950 -0.00006 -0.00091 0.00079 -0.00012 3.10938 D74 3.11375 0.00014 0.00027 0.00528 0.00556 3.11930 D75 -0.02467 -0.00009 -0.00331 0.00142 -0.00189 -0.02656 D76 -0.02138 -0.00008 0.00078 -0.00235 -0.00158 -0.02296 D77 3.13093 -0.00030 -0.00515 -0.00520 -0.01035 3.12058 D78 3.11703 0.00015 0.00436 0.00151 0.00587 3.12291 D79 -0.01385 -0.00007 -0.00156 -0.00133 -0.00290 -0.01674 D80 0.05562 -0.00023 -0.00513 -0.00516 -0.01030 0.04532 D81 3.13504 -0.00029 -0.00800 -0.00705 -0.01506 3.11998 D82 -3.09665 -0.00002 0.00077 -0.00233 -0.00156 -3.09821 D83 -0.01723 -0.00007 -0.00210 -0.00422 -0.00632 -0.02355 Item Value Threshold Converged? Maximum Force 0.003942 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.384476 0.001800 NO RMS Displacement 0.070485 0.001200 NO Predicted change in Energy=-7.187994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295025 -0.298364 -0.131470 2 6 0 0.223351 -0.431915 1.364496 3 6 0 1.361075 0.205093 2.180534 4 6 0 0.957751 0.290409 3.652057 5 6 0 1.929905 0.159228 4.775344 6 6 0 1.401078 0.131943 6.112785 7 6 0 0.069434 -0.276184 6.385761 8 6 0 -0.422212 -0.255311 7.673482 9 6 0 0.379844 0.199511 8.724532 10 6 0 1.683086 0.627299 8.481974 11 6 0 2.194104 0.587462 7.198086 12 1 0 3.187734 0.969030 7.009750 13 1 0 2.292755 1.002445 9.293817 14 1 0 -0.017392 0.223889 9.732066 15 1 0 -1.429609 -0.598501 7.870872 16 1 0 -0.559757 -0.657058 5.593450 17 6 0 3.350522 0.025188 4.571739 18 6 0 4.039434 0.777113 3.592107 19 6 0 5.406638 0.647542 3.441980 20 6 0 6.111676 -0.278539 4.212957 21 6 0 5.448781 -1.054533 5.161664 22 6 0 4.090116 -0.889565 5.361811 23 1 0 3.574441 -1.507196 6.084604 24 1 0 5.994414 -1.785534 5.744434 25 1 0 7.178771 -0.396744 4.069657 26 1 0 5.929716 1.262532 2.720863 27 1 0 3.508287 1.509126 3.001453 28 1 0 0.339485 1.177537 3.829212 29 1 0 0.238754 -0.536111 3.792313 30 1 0 2.231332 -0.442063 2.031371 31 1 0 1.618504 1.173681 1.749011 32 8 0 -0.659240 -1.038629 1.927993 33 1 0 -0.522379 -0.844613 -0.596596 34 1 0 0.244020 0.756404 -0.416326 35 1 0 1.251780 -0.680697 -0.500077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503624 0.000000 3 C 2.595244 1.538218 0.000000 4 C 3.885992 2.508791 1.528178 0.000000 5 C 5.192210 3.859490 2.656823 1.491330 0.000000 6 C 6.356039 4.924554 3.933135 2.505361 1.438455 7 C 6.521172 5.026038 4.425371 2.929723 2.498877 8 C 7.837956 6.344387 5.793494 4.286487 3.755463 9 C 8.870391 7.388729 6.617156 5.106099 4.242688 10 C 8.773538 7.342429 6.323772 4.895682 3.744211 11 C 7.623226 6.241296 5.100586 3.767112 2.474442 12 H 7.808398 6.528332 5.219350 4.087475 2.688956 13 H 9.722091 8.319493 7.218213 5.841121 4.610778 14 H 9.882292 8.396682 7.676338 6.158071 5.325903 15 H 8.191576 6.715129 6.388555 4.928291 4.630635 16 H 5.799484 4.306739 4.010099 2.639987 2.744820 17 C 5.617911 4.502728 3.115787 2.577113 1.441379 18 C 5.389089 4.581102 3.081128 3.120456 2.496386 19 C 6.308158 5.687498 4.260702 4.468139 3.755526 20 C 7.260018 6.542907 5.189687 5.215482 4.242066 21 C 7.426322 6.489319 5.213745 4.925153 3.742319 22 C 6.702863 5.580310 4.332028 3.758632 2.471927 23 H 7.131298 5.887738 4.803404 3.999467 2.682467 24 H 8.319913 7.370300 6.175096 5.835714 4.608847 25 H 8.065054 7.463042 6.146265 6.272771 5.325194 26 H 6.505531 6.105201 4.720446 5.150978 4.629973 27 H 4.838107 4.151876 2.642902 2.900653 2.731337 28 H 4.226969 2.945955 2.169663 1.095734 2.112239 29 H 3.931382 2.430102 2.099243 1.104429 2.076015 30 H 2.906512 2.115848 1.094718 2.187498 2.825208 31 H 2.730334 2.161537 1.091167 2.199625 3.206989 32 O 2.387468 1.210206 2.385853 2.711715 4.030625 33 H 1.087603 2.138297 3.515926 4.640055 5.989919 34 H 1.093746 2.140994 2.880180 4.156718 5.491108 35 H 1.094271 2.143873 2.825287 4.274309 5.384737 6 7 8 9 10 6 C 0.000000 7 C 1.419282 0.000000 8 C 2.431075 1.378541 0.000000 9 C 2.805121 2.406759 1.398164 0.000000 10 C 2.436793 2.795400 2.421764 1.392938 0.000000 11 C 1.419249 2.433101 2.789512 2.402515 1.382423 12 H 2.167349 3.415219 3.869272 3.378888 2.132648 13 H 3.416405 3.877478 3.402716 2.151282 1.082368 14 H 3.888406 3.384577 2.152041 1.083289 2.148743 15 H 3.411335 2.134612 1.082401 2.153992 3.400721 16 H 2.176489 1.081066 2.122935 3.379384 3.876015 17 C 2.487278 3.761256 4.892138 5.108914 4.293345 18 C 3.705534 4.967378 6.134313 6.329929 5.430065 19 C 4.841854 6.164809 7.259218 7.305802 6.266321 20 C 5.095839 6.421042 7.393745 7.310043 6.217511 21 C 4.323917 5.571501 6.435569 6.321454 5.294665 22 C 2.972939 4.194115 5.109521 5.124460 4.222568 23 H 2.722329 3.727085 4.479396 4.481910 3.725677 24 H 4.991106 6.147750 6.872838 6.659188 5.648312 25 H 6.151066 7.478071 8.413233 8.261282 7.121780 26 H 5.769916 7.081104 8.196296 8.244703 7.185247 27 H 4.002168 5.144569 6.355306 6.652509 5.843379 28 H 2.726711 2.953333 4.172726 4.992226 4.874035 29 H 2.679903 2.611935 3.947049 4.988770 5.043068 30 H 4.204372 4.864364 6.237755 6.974097 6.561584 31 H 4.491661 5.099136 6.426967 7.151306 6.755405 32 O 4.809119 4.580828 5.803482 6.986102 7.156568 33 H 7.047634 7.030410 8.291653 9.422719 9.457856 34 H 6.660182 6.882232 8.180002 9.158814 9.014839 35 H 6.664279 6.998310 8.354057 9.307440 9.087030 11 12 13 14 15 11 C 0.000000 12 H 1.080910 0.000000 13 H 2.138699 2.453379 0.000000 14 H 3.382891 4.270723 2.476891 0.000000 15 H 3.871750 4.951620 4.294624 2.476838 0.000000 16 H 3.421613 4.323628 4.958174 4.265955 2.438591 17 C 2.924235 2.619396 4.936793 6.165330 5.841483 18 C 4.055156 3.527393 5.967508 7.379904 7.078882 19 C 4.942906 4.213772 6.638239 8.316535 8.240266 20 C 5.000832 4.234137 6.483843 8.263078 8.387711 21 C 4.175654 3.552825 5.591633 7.238922 7.406756 22 C 3.024629 2.642796 4.719203 6.100043 6.070212 23 H 2.744589 2.671542 4.270839 5.403878 5.390454 24 H 4.710263 4.131114 5.837228 7.488711 7.813252 25 H 5.966794 5.141776 7.288534 9.177843 9.412446 26 H 5.869927 5.098937 7.516572 9.252234 9.173096 27 H 4.493136 4.057203 6.428692 7.706062 7.248183 28 H 3.890644 4.274555 5.805844 5.990032 4.755946 29 H 4.084739 4.616690 6.070635 5.993652 4.407036 30 H 5.268421 5.262143 7.404965 8.049904 6.893964 31 H 5.510661 5.493609 7.576809 8.204110 7.064617 32 O 6.209639 6.682377 8.193632 7.931549 6.008742 33 H 8.377779 8.655099 10.447817 10.396055 8.519487 34 H 7.861975 7.991075 9.926970 10.165715 8.562386 35 H 7.858621 7.928873 9.991845 10.350161 8.790301 16 17 18 19 20 16 H 0.000000 17 C 4.098736 0.000000 18 C 5.216778 1.414096 0.000000 19 C 6.475235 2.427198 1.381511 0.000000 20 C 6.823273 2.800883 2.407082 1.396106 0.000000 21 C 6.037132 2.432386 2.793688 2.419948 1.393427 22 C 4.661442 1.417035 2.431509 2.789566 2.404147 23 H 4.249183 2.164972 3.412745 3.870827 3.383818 24 H 6.652324 3.412345 3.875773 3.400976 2.151792 25 H 7.891420 3.884019 3.385473 2.150574 1.083143 26 H 7.351859 3.407198 2.137256 1.082512 2.152755 27 H 5.287701 2.166278 1.080200 2.130757 3.382472 28 H 2.699427 3.308414 3.729099 5.109489 5.965367 29 H 1.973915 3.256633 4.026140 5.313265 5.893597 30 H 4.530431 2.815028 2.681702 3.641377 4.454563 31 H 4.782901 3.505241 3.068415 4.182454 5.326215 32 O 3.686606 4.919278 5.305067 6.475353 7.186383 33 H 6.192999 6.516718 6.401982 7.327337 8.213582 34 H 6.225860 5.921641 5.520248 6.446007 7.545248 35 H 6.357145 5.534105 5.161609 5.879360 6.781815 21 22 23 24 25 21 C 0.000000 22 C 1.383201 0.000000 23 H 2.137727 1.081582 0.000000 24 H 1.082451 2.139044 2.459565 0.000000 25 H 2.148960 3.384128 4.276016 2.477159 0.000000 26 H 3.399646 3.871725 4.953127 4.293818 2.476404 27 H 3.873548 3.415192 4.313745 4.955760 4.271516 28 H 5.732580 4.548517 4.770695 6.665290 7.022251 29 H 5.411863 4.173876 4.162260 6.204793 6.946954 30 H 4.530545 3.840205 4.400812 5.454589 5.351058 31 H 5.593046 4.839233 5.459868 6.623364 6.226411 32 O 6.911209 5.862569 5.951556 7.706764 8.150654 33 H 8.297975 7.535234 7.865201 9.141258 9.015665 34 H 7.841110 7.133621 7.647070 8.802469 8.339339 35 H 7.057612 6.516250 7.031066 7.918786 7.489481 26 27 28 29 30 26 H 0.000000 27 H 2.450073 0.000000 28 H 5.699679 3.291876 0.000000 29 H 6.063840 3.936788 1.717003 0.000000 30 H 4.130265 2.525632 3.071551 2.660851 0.000000 31 H 4.420287 2.291815 2.441955 3.000364 1.750975 32 O 7.024124 5.001165 3.086013 2.129462 2.953300 33 H 7.554808 5.893413 4.941627 4.465089 3.827686 34 H 6.513468 4.785734 4.267442 4.402644 3.372974 35 H 6.002806 4.706152 4.798756 4.412680 2.724830 31 32 33 34 35 31 H 0.000000 32 O 3.180325 0.000000 33 H 3.762814 2.535730 0.000000 34 H 2.598464 3.087694 1.784130 0.000000 35 H 2.937959 3.110569 1.784327 1.757229 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.860579 -1.351292 0.037368 2 6 0 -3.385135 -1.554254 -0.169411 3 6 0 -2.443295 -0.477704 0.396357 4 6 0 -1.008858 -1.004260 0.417826 5 6 0 0.184454 -0.135380 0.205413 6 6 0 1.468936 -0.777797 0.124424 7 6 0 1.606209 -2.136357 -0.262657 8 6 0 2.846892 -2.736437 -0.294015 9 6 0 3.984559 -2.018327 0.086634 10 6 0 3.876172 -0.690258 0.492543 11 6 0 2.639954 -0.071615 0.504279 12 1 0 2.556830 0.942414 0.869248 13 1 0 4.755331 -0.144886 0.810612 14 1 0 4.954646 -2.500184 0.070455 15 1 0 2.939865 -3.764142 -0.620771 16 1 0 0.744528 -2.702977 -0.586927 17 6 0 0.095386 1.294320 0.045422 18 6 0 -0.781566 2.080787 0.827786 19 6 0 -0.821722 3.452778 0.670934 20 6 0 -0.043224 4.069032 -0.310536 21 6 0 0.803905 3.310630 -1.116041 22 6 0 0.896408 1.943592 -0.926585 23 1 0 1.539527 1.354633 -1.566385 24 1 0 1.391817 3.788445 -1.889185 25 1 0 -0.101455 5.141749 -0.448691 26 1 0 -1.462683 4.048910 1.307823 27 1 0 -1.376040 1.618102 1.601966 28 1 0 -0.838622 -1.616501 1.310470 29 1 0 -0.973556 -1.750046 -0.396005 30 1 0 -2.551740 0.388222 -0.264566 31 1 0 -2.800141 -0.163589 1.378516 32 8 0 -2.931078 -2.494744 -0.780891 33 1 0 -5.421328 -2.137053 -0.463654 34 1 0 -5.093150 -1.355188 1.106094 35 1 0 -5.166179 -0.374702 -0.350328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4405940 0.3291182 0.2004784 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1199.6247230796 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.17D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.82D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999929 0.000954 0.001770 0.011727 Ang= 1.36 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) = -733.222633961 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 0.000304250 -0.000117604 0.000149942 2 6 0.000279374 -0.000527130 0.000163129 3 6 0.000578100 -0.001125029 0.000519205 4 6 -0.000046781 0.000270769 0.000091853 5 6 0.000665742 -0.000102897 -0.001023383 6 6 -0.000582366 -0.000426508 0.000323138 7 6 0.000090456 0.000079654 -0.000023795 8 6 0.000157908 0.000139873 0.000353613 9 6 -0.000120002 -0.000043416 -0.000226206 10 6 -0.000065652 -0.000053423 -0.000188585 11 6 0.000128099 0.000075680 0.000218224 12 1 -0.000018085 -0.000046911 -0.000085382 13 1 -0.000009780 0.000035732 -0.000000608 14 1 0.000002655 -0.000027968 0.000005142 15 1 0.000004595 -0.000005985 0.000007772 16 1 0.000040533 -0.000061084 0.000067141 17 6 -0.000434629 -0.000339718 0.000152103 18 6 -0.000045598 0.000208156 -0.000488207 19 6 -0.000183996 0.000069557 -0.000108342 20 6 -0.000202706 -0.000090092 0.000080916 21 6 -0.000082916 0.000084991 0.000025461 22 6 0.000336440 0.000109846 0.000245071 23 1 -0.000000028 0.000016120 -0.000096673 24 1 0.000005839 -0.000014440 -0.000030024 25 1 0.000025349 0.000030397 0.000007518 26 1 0.000027509 -0.000029595 0.000017863 27 1 -0.000211440 0.000137112 -0.000078273 28 1 -0.000024654 -0.000022885 0.000333588 29 1 -0.000400220 0.000803236 -0.000232672 30 1 0.000244267 0.000265901 -0.000102661 31 1 0.000181443 0.000127101 0.000136543 32 8 -0.000366220 0.000213914 -0.000234595 33 1 -0.000027903 0.000064540 0.000030782 34 1 -0.000196840 0.000092092 -0.000067924 35 1 -0.000052741 0.000210013 0.000058325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125029 RMS 0.000267312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002683885 RMS 0.000382730 Search for a local minimum. Step number 15 out of a maximum of 189 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 12 13 14 15 DE= -6.76D-04 DEPred=-7.19D-04 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 1.2613D-01 1.2724D+00 Trust test= 9.41D-01 RLast= 4.24D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00146 0.00350 0.00516 0.00650 0.00849 Eigenvalues --- 0.01552 0.01603 0.01670 0.01805 0.01959 Eigenvalues --- 0.01998 0.02032 0.02042 0.02143 0.02179 Eigenvalues --- 0.02194 0.02211 0.02240 0.02241 0.02270 Eigenvalues --- 0.02274 0.02291 0.02292 0.02579 0.02710 Eigenvalues --- 0.02808 0.03448 0.04307 0.05236 0.05461 Eigenvalues --- 0.07290 0.07433 0.09025 0.11197 0.12437 Eigenvalues --- 0.13347 0.15490 0.15907 0.15967 0.15988 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16041 0.16105 0.16356 0.21619 Eigenvalues --- 0.21757 0.21925 0.21989 0.22037 0.22196 Eigenvalues --- 0.23495 0.23578 0.24746 0.25009 0.25055 Eigenvalues --- 0.25804 0.28082 0.29099 0.29328 0.30040 Eigenvalues --- 0.31641 0.33693 0.34263 0.34378 0.34384 Eigenvalues --- 0.34559 0.34724 0.35084 0.35141 0.35265 Eigenvalues --- 0.35575 0.35580 0.35599 0.35611 0.35673 Eigenvalues --- 0.35677 0.36251 0.37124 0.37759 0.38550 Eigenvalues --- 0.39630 0.40130 0.41388 0.44644 0.44962 Eigenvalues --- 0.45352 0.45545 0.47562 0.47626 0.49004 Eigenvalues --- 0.49225 0.64112 1.00353 4.73326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-2.32975779D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.66289 -0.33514 -0.30661 -1.02114 Iteration 1 RMS(Cart)= 0.07620569 RMS(Int)= 0.00340587 Iteration 2 RMS(Cart)= 0.01053217 RMS(Int)= 0.00009059 Iteration 3 RMS(Cart)= 0.00004350 RMS(Int)= 0.00008944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84144 -0.00015 -0.00337 0.00049 -0.00288 2.83855 R2 2.05527 -0.00002 -0.00019 -0.00008 -0.00027 2.05501 R3 2.06688 0.00012 0.00052 0.00054 0.00106 2.06794 R4 2.06787 -0.00014 0.00051 -0.00103 -0.00051 2.06736 R5 2.90681 0.00002 0.00531 -0.00127 0.00404 2.91085 R6 2.28696 0.00005 0.00173 -0.00072 0.00101 2.28797 R7 2.88784 -0.00033 0.00788 -0.00536 0.00252 2.89036 R8 2.06872 0.00005 0.00172 -0.00007 0.00165 2.07037 R9 2.06201 0.00010 -0.00353 0.00155 -0.00198 2.06003 R10 2.81821 -0.00092 0.00062 -0.00147 -0.00085 2.81736 R11 2.07064 0.00005 0.00612 -0.00180 0.00432 2.07496 R12 2.08707 -0.00037 -0.00188 -0.00169 -0.00357 2.08350 R13 2.71829 0.00056 -0.00484 0.00557 0.00074 2.71902 R14 2.72381 -0.00073 0.00465 -0.00197 0.00269 2.72650 R15 2.68205 -0.00008 0.00353 -0.00237 0.00116 2.68322 R16 2.68199 0.00004 0.00223 -0.00054 0.00170 2.68369 R17 2.60506 0.00013 -0.00036 0.00089 0.00053 2.60560 R18 2.04292 -0.00005 -0.00067 0.00017 -0.00051 2.04241 R19 2.64215 -0.00032 0.00043 -0.00196 -0.00154 2.64061 R20 2.04544 -0.00000 -0.00004 0.00003 -0.00001 2.04543 R21 2.63227 -0.00008 0.00116 -0.00083 0.00032 2.63259 R22 2.04712 0.00000 -0.00012 0.00006 -0.00006 2.04706 R23 2.61240 -0.00017 -0.00066 -0.00053 -0.00118 2.61122 R24 2.04538 0.00001 -0.00024 0.00019 -0.00006 2.04532 R25 2.04262 -0.00002 -0.00141 0.00187 0.00045 2.04308 R26 2.67225 0.00026 -0.00144 0.00161 0.00016 2.67242 R27 2.67781 -0.00002 -0.00149 0.00168 0.00019 2.67800 R28 2.61068 -0.00024 0.00096 -0.00152 -0.00056 2.61012 R29 2.04128 0.00024 0.00116 -0.00217 -0.00101 2.04027 R30 2.63826 0.00011 0.00010 -0.00015 -0.00005 2.63820 R31 2.04565 -0.00002 0.00002 -0.00007 -0.00005 2.04560 R32 2.63320 0.00002 0.00038 -0.00094 -0.00055 2.63264 R33 2.04684 0.00002 -0.00024 0.00027 0.00002 2.04687 R34 2.61387 -0.00017 0.00140 -0.00157 -0.00018 2.61369 R35 2.04554 -0.00000 -0.00016 0.00009 -0.00007 2.04546 R36 2.04389 -0.00007 -0.00146 0.00139 -0.00007 2.04382 A1 1.92309 -0.00004 0.00316 -0.00188 0.00125 1.92434 A2 1.92042 0.00000 -0.00740 0.00077 -0.00664 1.91379 A3 1.92387 0.00006 0.00352 0.00185 0.00536 1.92922 A4 1.91550 -0.00010 0.00106 -0.00343 -0.00237 1.91314 A5 1.91513 0.00009 0.00231 0.00166 0.00393 1.91907 A6 1.86501 -0.00001 -0.00279 0.00111 -0.00168 1.86333 A7 2.04403 -0.00050 0.00432 -0.00609 -0.00226 2.04177 A8 2.14426 -0.00011 0.00026 -0.00061 -0.00084 2.14342 A9 2.09440 0.00061 -0.00283 0.00669 0.00337 2.09777 A10 1.91639 0.00053 0.00031 0.00535 0.00544 1.92182 A11 1.84511 -0.00007 -0.01879 0.01382 -0.00509 1.84002 A12 1.90953 -0.00006 0.00915 -0.01193 -0.00293 1.90660 A13 1.95413 0.00004 -0.01008 0.00947 -0.00075 1.95338 A14 1.97525 -0.00039 0.01725 -0.01343 0.00372 1.97897 A15 1.85805 -0.00005 0.00066 -0.00208 -0.00130 1.85676 A16 2.15116 -0.00268 0.00613 -0.00873 -0.00261 2.14855 A17 1.92816 0.00129 0.00136 0.00640 0.00774 1.93589 A18 1.82588 0.00043 -0.01717 0.00912 -0.00807 1.81781 A19 1.89363 0.00057 -0.01304 0.00107 -0.01195 1.88168 A20 1.83682 0.00124 0.01312 0.00589 0.01907 1.85589 A21 1.79059 -0.00056 0.01212 -0.01542 -0.00320 1.78739 A22 2.05142 0.00122 0.00644 -0.00582 0.00023 2.05165 A23 2.14631 -0.00202 -0.00736 0.01127 0.00353 2.14984 A24 2.08508 0.00081 0.00194 -0.00503 -0.00348 2.08160 A25 2.12847 0.00055 0.00130 0.00334 0.00457 2.13304 A26 2.09381 -0.00050 0.00421 -0.00635 -0.00221 2.09160 A27 2.05950 -0.00005 -0.00465 0.00236 -0.00232 2.05718 A28 2.10590 -0.00004 0.00229 -0.00150 0.00079 2.10669 A29 2.10183 0.00004 0.00115 -0.00075 0.00038 2.10221 A30 2.07417 -0.00000 -0.00357 0.00210 -0.00148 2.07268 A31 2.09734 0.00003 0.00052 -0.00003 0.00048 2.09782 A32 2.09148 -0.00001 -0.00079 0.00049 -0.00030 2.09118 A33 2.09434 -0.00002 0.00026 -0.00045 -0.00019 2.09415 A34 2.10100 0.00001 -0.00105 0.00058 -0.00048 2.10052 A35 2.08993 -0.00001 0.00090 -0.00070 0.00021 2.09014 A36 2.09223 0.00000 0.00016 0.00012 0.00028 2.09251 A37 2.09292 0.00004 0.00004 0.00030 0.00034 2.09326 A38 2.09767 -0.00002 -0.00008 -0.00015 -0.00024 2.09743 A39 2.09252 -0.00002 0.00005 -0.00014 -0.00009 2.09243 A40 2.10935 0.00001 0.00299 -0.00185 0.00115 2.11050 A41 2.08714 -0.00010 -0.00077 -0.00154 -0.00233 2.08482 A42 2.08455 0.00009 -0.00270 0.00350 0.00079 2.08534 A43 2.12771 -0.00134 -0.00791 0.00444 -0.00348 2.12422 A44 2.08942 0.00103 0.00824 -0.00395 0.00426 2.09368 A45 2.06603 0.00031 -0.00027 -0.00046 -0.00075 2.06528 A46 2.10312 -0.00019 0.00133 -0.00026 0.00105 2.10417 A47 2.09392 -0.00002 -0.00116 0.00010 -0.00107 2.09285 A48 2.08375 0.00021 0.00037 -0.00013 0.00023 2.08399 A49 2.09668 -0.00010 -0.00087 -0.00015 -0.00103 2.09565 A50 2.09129 0.00009 -0.00038 0.00128 0.00090 2.09219 A51 2.09520 0.00001 0.00124 -0.00111 0.00013 2.09533 A52 2.10035 0.00021 -0.00053 0.00131 0.00078 2.10113 A53 2.09076 -0.00012 0.00103 -0.00122 -0.00020 2.09057 A54 2.09207 -0.00009 -0.00050 -0.00008 -0.00058 2.09148 A55 2.09369 -0.00001 0.00043 -0.00059 -0.00018 2.09351 A56 2.09767 -0.00001 -0.00062 0.00012 -0.00050 2.09717 A57 2.09182 0.00002 0.00020 0.00048 0.00068 2.09250 A58 2.10480 -0.00022 -0.00007 0.00024 0.00016 2.10497 A59 2.08562 0.00008 0.00079 -0.00145 -0.00066 2.08496 A60 2.09084 0.00014 -0.00075 0.00111 0.00036 2.09120 D1 3.07346 0.00008 -0.04170 -0.00867 -0.05037 3.02309 D2 -0.03422 -0.00010 -0.05275 -0.00883 -0.06156 -0.09578 D3 -1.09529 -0.00006 -0.04313 -0.01366 -0.05680 -1.15209 D4 2.08022 -0.00024 -0.05418 -0.01382 -0.06799 2.01223 D5 0.95724 -0.00004 -0.04891 -0.01073 -0.05966 0.89757 D6 -2.15044 -0.00022 -0.05996 -0.01089 -0.07086 -2.22129 D7 2.89070 -0.00027 -0.01046 -0.02398 -0.03448 2.85621 D8 -1.28153 0.00002 -0.03387 -0.00164 -0.03544 -1.31696 D9 0.71304 -0.00010 -0.03828 -0.00254 -0.04088 0.67216 D10 -0.28380 -0.00011 0.00031 -0.02397 -0.02368 -0.30748 D11 1.82717 0.00018 -0.02310 -0.00163 -0.02464 1.80253 D12 -2.46145 0.00006 -0.02751 -0.00253 -0.03008 -2.49153 D13 2.56488 0.00029 -0.13892 0.03088 -0.10806 2.45682 D14 -1.44020 -0.00009 -0.15162 0.03096 -0.12068 -1.56088 D15 0.47526 0.00002 -0.14560 0.02043 -0.12517 0.35009 D16 0.52100 0.00003 -0.10927 0.00457 -0.10475 0.41625 D17 2.79910 -0.00036 -0.12198 0.00465 -0.11737 2.68173 D18 -1.56862 -0.00025 -0.11596 -0.00588 -0.12186 -1.69049 D19 -1.57910 0.00034 -0.11522 0.00999 -0.10518 -1.68429 D20 0.69900 -0.00005 -0.12792 0.01007 -0.11781 0.58119 D21 2.61446 0.00006 -0.12190 -0.00046 -0.12229 2.49217 D22 -3.04091 0.00009 0.10983 0.02008 0.12990 -2.91102 D23 0.07123 0.00037 0.13768 0.03665 0.17434 0.24557 D24 0.95008 0.00013 0.11664 0.01769 0.13426 1.08433 D25 -2.22096 0.00042 0.14449 0.03425 0.17870 -2.04227 D26 -0.95643 -0.00002 0.10224 0.03202 0.13431 -0.82212 D27 2.15571 0.00026 0.13010 0.04859 0.17875 2.33447 D28 0.42272 0.00015 0.02612 0.02742 0.05360 0.47632 D29 -2.66074 0.00018 0.01232 0.04063 0.05297 -2.60777 D30 -2.69050 -0.00008 -0.00031 0.01117 0.01085 -2.67965 D31 0.50923 -0.00004 -0.01411 0.02438 0.01021 0.51944 D32 0.71299 -0.00040 -0.04001 -0.01393 -0.05388 0.65911 D33 -2.42039 -0.00040 -0.04111 -0.01867 -0.05972 -2.48010 D34 -2.45859 -0.00011 -0.01152 0.00293 -0.00865 -2.46725 D35 0.69121 -0.00011 -0.01262 -0.00181 -0.01449 0.67672 D36 -3.10862 0.00006 -0.01339 0.01149 -0.00185 -3.11047 D37 0.08829 0.00008 -0.01043 0.01479 0.00440 0.09269 D38 -0.02407 0.00001 0.00053 -0.00175 -0.00123 -0.02530 D39 -3.11034 0.00004 0.00349 0.00154 0.00502 -3.10532 D40 3.08912 -0.00004 0.01869 -0.01687 0.00185 3.09097 D41 0.01818 -0.00002 0.02682 -0.01894 0.00790 0.02608 D42 0.00340 -0.00003 0.00523 -0.00422 0.00102 0.00441 D43 -3.06755 -0.00001 0.01337 -0.00629 0.00707 -3.06048 D44 0.02589 0.00001 -0.00625 0.00582 -0.00042 0.02548 D45 -3.10846 0.00001 -0.00366 0.00444 0.00078 -3.10768 D46 3.11304 -0.00001 -0.00903 0.00249 -0.00651 3.10652 D47 -0.02132 -0.00001 -0.00644 0.00111 -0.00532 -0.02663 D48 -0.00675 -0.00001 0.00643 -0.00404 0.00239 -0.00436 D49 3.12912 0.00000 0.00722 -0.00311 0.00410 3.13322 D50 3.12760 -0.00001 0.00383 -0.00265 0.00119 3.12878 D51 -0.01973 0.00000 0.00462 -0.00172 0.00290 -0.01683 D52 -0.01389 -0.00001 -0.00063 -0.00195 -0.00260 -0.01649 D53 3.11436 -0.00001 -0.00032 -0.00118 -0.00150 3.11286 D54 3.13344 -0.00002 -0.00143 -0.00288 -0.00431 3.12913 D55 -0.02150 -0.00002 -0.00112 -0.00210 -0.00322 -0.02471 D56 0.01529 0.00003 -0.00521 0.00608 0.00087 0.01617 D57 3.08634 0.00000 -0.01326 0.00795 -0.00530 3.08104 D58 -3.11299 0.00003 -0.00552 0.00531 -0.00022 -3.11321 D59 -0.04194 0.00001 -0.01357 0.00718 -0.00639 -0.04834 D60 3.11612 0.00001 -0.01136 0.00178 -0.00954 3.10658 D61 0.04913 -0.00001 -0.01933 0.00632 -0.01296 0.03617 D62 -0.03358 0.00002 -0.01021 0.00644 -0.00377 -0.03735 D63 -3.10057 -0.00000 -0.01818 0.01098 -0.00720 -3.10776 D64 3.11634 -0.00001 0.01155 -0.00120 0.01041 3.12675 D65 0.04149 0.00002 0.01212 0.00058 0.01274 0.05423 D66 -0.01733 -0.00000 0.01059 -0.00579 0.00479 -0.01254 D67 -3.09219 0.00003 0.01115 -0.00401 0.00712 -3.08506 D68 0.05616 -0.00003 0.00273 -0.00303 -0.00029 0.05587 D69 -3.09108 -0.00001 -0.00039 0.00017 -0.00022 -3.09129 D70 3.12358 -0.00002 0.01057 -0.00754 0.00306 3.12664 D71 -0.02366 -0.00000 0.00746 -0.00434 0.00314 -0.02052 D72 -0.02794 0.00000 0.00470 -0.00125 0.00345 -0.02449 D73 3.10938 0.00001 0.00180 0.00122 0.00301 3.11239 D74 3.11930 -0.00001 0.00782 -0.00446 0.00338 3.12268 D75 -0.02656 0.00000 0.00492 -0.00200 0.00293 -0.02363 D76 -0.02296 0.00000 -0.00426 0.00189 -0.00238 -0.02534 D77 3.12058 -0.00002 -0.00357 -0.00038 -0.00395 3.11663 D78 3.12291 -0.00001 -0.00136 -0.00057 -0.00194 3.12097 D79 -0.01674 -0.00003 -0.00067 -0.00284 -0.00351 -0.02025 D80 0.04532 -0.00001 -0.00346 0.00168 -0.00178 0.04354 D81 3.11998 -0.00004 -0.00397 -0.00021 -0.00416 3.11582 D82 -3.09821 0.00001 -0.00416 0.00394 -0.00022 -3.09843 D83 -0.02355 -0.00002 -0.00467 0.00206 -0.00260 -0.02615 Item Value Threshold Converged? Maximum Force 0.002684 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.477199 0.001800 NO RMS Displacement 0.078820 0.001200 NO Predicted change in Energy=-8.056992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232904 -0.374634 -0.094994 2 6 0 0.192696 -0.442395 1.405036 3 6 0 1.367586 0.201050 2.165505 4 6 0 0.992718 0.409447 3.633651 5 6 0 1.946445 0.184776 4.757331 6 6 0 1.404779 0.130504 6.089219 7 6 0 0.070851 -0.281761 6.347636 8 6 0 -0.427824 -0.287295 7.633110 9 6 0 0.368193 0.143696 8.697623 10 6 0 1.672525 0.577279 8.470759 11 6 0 2.190718 0.563711 7.189879 12 1 0 3.183295 0.954219 7.013303 13 1 0 2.277583 0.935549 9.293561 14 1 0 -0.033434 0.143716 9.703674 15 1 0 -1.436395 -0.634162 7.817625 16 1 0 -0.553345 -0.650809 5.546195 17 6 0 3.369458 0.040120 4.568161 18 6 0 4.072857 0.802697 3.607110 19 6 0 5.441712 0.674919 3.474203 20 6 0 6.135128 -0.260102 4.244879 21 6 0 5.458724 -1.049300 5.172493 22 6 0 4.097288 -0.887188 5.354695 23 1 0 3.570054 -1.517311 6.058049 24 1 0 5.996142 -1.789191 5.751595 25 1 0 7.204568 -0.375322 4.117412 26 1 0 5.975266 1.297596 2.767546 27 1 0 3.549311 1.538882 3.015834 28 1 0 0.522997 1.390644 3.782860 29 1 0 0.151117 -0.283588 3.797981 30 1 0 2.204919 -0.496343 2.052194 31 1 0 1.662536 1.120472 1.659512 32 8 0 -0.698104 -0.992358 2.013242 33 1 0 -0.578448 -0.960680 -0.520239 34 1 0 0.142827 0.666749 -0.418893 35 1 0 1.193578 -0.739710 -0.470041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502098 0.000000 3 C 2.593988 1.540358 0.000000 4 C 3.885215 2.516425 1.529512 0.000000 5 C 5.176313 3.834953 2.655731 1.490882 0.000000 6 C 6.314503 4.872262 3.924525 2.505478 1.438845 7 C 6.445337 4.946710 4.405094 2.948444 2.502915 8 C 7.756789 6.260831 5.775525 4.301054 3.759004 9 C 8.808921 7.318206 6.608377 5.109254 4.244817 10 C 8.737893 7.290684 6.323825 4.887527 3.744147 11 C 7.601506 6.202318 5.104253 3.755764 2.473975 12 H 7.810156 6.507447 5.231176 4.064167 2.685377 13 H 9.697539 8.274921 7.223349 5.827714 4.609848 14 H 9.815983 8.322383 7.667473 6.161882 5.328032 15 H 8.090949 6.619064 6.364460 4.949278 4.634616 16 H 5.702410 4.212981 3.980542 2.678112 2.751265 17 C 5.635159 4.508881 3.131477 2.580428 1.442801 18 C 5.462319 4.631959 3.123891 3.105255 2.495288 19 C 6.400969 5.751696 4.305315 4.459758 3.755469 20 C 7.326927 6.588660 5.221677 5.221712 4.243299 21 C 7.450557 6.503316 5.229031 4.943803 3.745852 22 C 6.700395 5.571669 4.336643 3.779102 2.476303 23 H 7.092406 5.849148 4.791194 4.028991 2.687950 24 H 8.330575 7.374715 6.184224 5.861224 4.613583 25 H 8.145457 7.518500 6.181626 6.279886 5.326449 26 H 6.630626 6.190486 4.774471 5.134659 4.629147 27 H 4.933290 4.217463 2.696808 2.862427 2.726828 28 H 4.270611 3.020460 2.178142 1.098020 2.104736 29 H 3.894899 2.398569 2.092762 1.102541 2.088761 30 H 2.917888 2.114418 1.095592 2.188811 2.801517 31 H 2.712469 2.160497 1.090120 2.202597 3.248478 32 O 2.386004 1.210742 2.390498 2.729407 3.988647 33 H 1.087462 2.137747 3.514240 4.647645 5.961534 34 H 1.094305 2.135277 2.897589 4.148690 5.502602 35 H 1.093999 2.146177 2.803821 4.266285 5.361613 6 7 8 9 10 6 C 0.000000 7 C 1.419897 0.000000 8 C 2.432404 1.378822 0.000000 9 C 2.806859 2.406630 1.397350 0.000000 10 C 2.437832 2.794810 2.420870 1.393105 0.000000 11 C 1.420148 2.432701 2.788804 2.402354 1.381797 12 H 2.166923 3.414391 3.868552 3.379153 2.132765 13 H 3.417264 3.876853 3.401716 2.151265 1.082338 14 H 3.890105 3.384509 2.151407 1.083256 2.149036 15 H 3.412385 2.134676 1.082394 2.153137 3.399934 16 H 2.177057 1.080798 2.122053 3.378161 3.875019 17 C 2.486312 3.761775 4.890855 5.105955 4.289334 18 C 3.705583 4.970170 6.136195 6.330256 5.428396 19 C 4.840612 6.165874 7.257673 7.301158 6.259543 20 C 5.092186 6.418529 7.386013 7.297090 6.202749 21 C 4.320509 5.567698 6.425476 6.305814 5.278221 22 C 2.970661 4.191022 5.101733 5.113124 4.211174 23 H 2.721155 3.722213 4.469540 4.469699 3.716059 24 H 4.987968 6.143019 6.860257 6.639950 5.629182 25 H 6.146661 7.474796 8.403648 8.245225 7.103702 26 H 5.769312 7.083328 8.196655 8.242364 7.180465 27 H 4.003529 5.149304 6.361742 6.659488 5.848351 28 H 2.772144 3.095069 4.306270 5.072844 4.894831 29 H 2.644412 2.550919 3.878582 4.923026 4.989051 30 H 4.163020 4.801158 6.174274 6.924229 6.529478 31 H 4.546293 5.145700 6.483462 7.222494 6.832879 32 O 4.721920 4.459059 5.670368 6.863568 7.055719 33 H 6.986330 6.931827 8.182495 9.331921 9.395224 34 H 6.650985 6.833064 8.128382 9.134290 9.020748 35 H 6.620104 6.924663 8.276151 9.247040 9.049959 11 12 13 14 15 11 C 0.000000 12 H 1.081149 0.000000 13 H 2.138057 2.453618 0.000000 14 H 3.382664 4.271107 2.477093 0.000000 15 H 3.871035 4.950901 4.293717 2.476000 0.000000 16 H 3.421496 4.323308 4.957160 4.264529 2.437098 17 C 2.921810 2.617050 4.931875 6.161485 5.840367 18 C 4.054108 3.523695 5.964594 7.379972 7.081303 19 C 4.938377 4.207575 6.629070 8.310578 8.239378 20 C 4.990998 4.225170 6.465248 8.246980 8.380477 21 C 4.165514 3.546865 5.571579 7.219328 7.396738 22 C 3.017948 2.641428 4.706204 6.085988 6.062317 23 H 2.741215 2.677789 4.260932 5.388388 5.379646 24 H 4.699580 4.126780 5.813554 7.463970 7.800331 25 H 5.954874 5.130741 7.265404 9.157751 9.403447 26 H 5.866721 5.093080 7.509515 9.249097 9.174295 27 H 4.496597 4.056545 6.433597 7.714257 7.255107 28 H 3.882382 4.207542 5.801164 6.076223 4.921217 29 H 4.047575 4.589615 6.017437 5.924007 4.335969 30 H 5.245924 5.260604 7.381937 7.997816 6.820436 31 H 5.583360 5.568071 7.661017 8.278823 7.113682 32 O 6.128965 6.622313 8.097814 7.802256 5.862102 33 H 8.332944 8.635496 10.395348 10.297822 8.388245 34 H 7.880221 8.035211 9.947924 10.137603 8.486845 35 H 7.833745 7.926462 9.965415 10.285450 8.695591 16 17 18 19 20 16 H 0.000000 17 C 4.101502 0.000000 18 C 5.222498 1.414183 0.000000 19 C 6.480078 2.427746 1.381214 0.000000 20 C 6.825082 2.800638 2.406086 1.396077 0.000000 21 C 6.036839 2.432506 2.793017 2.420209 1.393134 22 C 4.660572 1.417135 2.431124 2.789965 2.403689 23 H 4.244437 2.164624 3.412089 3.871077 3.383455 24 H 6.650856 3.412677 3.875013 3.400845 2.151192 25 H 7.893195 3.883792 3.384634 2.150439 1.083156 26 H 7.357984 3.407887 2.137510 1.082484 2.152787 27 H 5.294267 2.165261 1.079665 2.130191 3.381323 28 H 2.904375 3.246991 3.602510 4.980088 5.868086 29 H 1.920253 3.325009 4.073880 5.386461 6.000722 30 H 4.454203 2.823834 2.755806 3.724351 4.506686 31 H 4.811847 3.541325 3.115087 4.215897 5.347352 32 O 3.552375 4.913114 5.340853 6.527753 7.225611 33 H 6.074395 6.517620 6.463679 7.407635 8.262521 34 H 6.148406 5.972815 5.627817 6.575290 7.649672 35 H 6.265361 5.543111 5.224216 5.966982 6.846854 21 22 23 24 25 21 C 0.000000 22 C 1.383108 0.000000 23 H 2.137831 1.081544 0.000000 24 H 1.082412 2.139342 2.460433 0.000000 25 H 2.148351 3.383499 4.275501 2.475859 0.000000 26 H 3.399780 3.872135 4.953399 4.293395 2.476283 27 H 3.872431 3.414142 4.312288 4.954537 4.270662 28 H 5.678539 4.520480 4.787196 6.628920 6.919100 29 H 5.535910 4.284852 4.280084 6.344113 7.061277 30 H 4.541947 3.826270 4.353487 5.452559 5.410755 31 H 5.608920 4.859331 5.472080 6.632603 6.244421 32 O 6.920307 5.845696 5.903662 7.708642 8.201249 33 H 8.298343 7.508845 7.797037 9.124010 9.078865 34 H 7.903618 7.168459 7.646358 8.852562 8.457669 35 H 7.079937 6.510057 6.990585 7.929363 7.570304 26 27 28 29 30 26 H 0.000000 27 H 2.450535 0.000000 28 H 5.546778 3.125520 0.000000 29 H 6.122308 3.934575 1.715102 0.000000 30 H 4.236209 2.622620 3.063460 2.703912 0.000000 31 H 4.456315 2.361057 2.424902 2.971334 1.749991 32 O 7.095543 5.045087 3.209569 2.099720 2.945350 33 H 7.672059 5.982475 5.025790 4.431449 3.818396 34 H 6.675979 4.915495 4.280570 4.322642 3.422174 35 H 6.123489 4.784640 4.803671 4.417102 2.728316 31 32 33 34 35 31 H 0.000000 32 O 3.187758 0.000000 33 H 3.755598 2.536502 0.000000 34 H 2.614412 3.061876 1.782985 0.000000 35 H 2.866216 3.131930 1.786455 1.756365 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.874219 -1.282775 -0.051189 2 6 0 -3.393444 -1.495624 -0.186469 3 6 0 -2.474646 -0.399016 0.384464 4 6 0 -1.049673 -0.933480 0.536807 5 6 0 0.161967 -0.120310 0.231173 6 6 0 1.419998 -0.811639 0.132705 7 6 0 1.505780 -2.176510 -0.249233 8 6 0 2.724993 -2.818592 -0.298246 9 6 0 3.892363 -2.138420 0.058403 10 6 0 3.835604 -0.805994 0.461098 11 6 0 2.622213 -0.145544 0.490220 12 1 0 2.578091 0.870420 0.857311 13 1 0 4.737993 -0.289761 0.762185 14 1 0 4.845490 -2.652092 0.024741 15 1 0 2.777335 -3.850222 -0.621628 16 1 0 0.621904 -2.714465 -0.561466 17 6 0 0.127575 1.310796 0.051092 18 6 0 -0.709381 2.138664 0.834708 19 6 0 -0.693216 3.509997 0.670583 20 6 0 0.103832 4.086640 -0.319987 21 6 0 0.909340 3.288714 -1.129489 22 6 0 0.944620 1.920006 -0.933578 23 1 0 1.552210 1.299911 -1.578600 24 1 0 1.508271 3.737313 -1.911574 25 1 0 0.092254 5.160318 -0.462496 26 1 0 -1.303737 4.136555 1.308125 27 1 0 -1.319012 1.705134 1.613219 28 1 0 -0.906328 -1.391745 1.524274 29 1 0 -1.015552 -1.805895 -0.136486 30 1 0 -2.526965 0.427546 -0.332739 31 1 0 -2.898344 -0.024684 1.316513 32 8 0 -2.917333 -2.463868 -0.735758 33 1 0 -5.416525 -2.055116 -0.591529 34 1 0 -5.154624 -1.308466 1.006269 35 1 0 -5.156043 -0.295297 -0.428411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4344204 0.3343665 0.2012433 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1199.9110991588 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.04D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.05D-07 NBFU= 586 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999905 0.002025 0.000813 0.013619 Ang= 1.58 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) = -733.222896730 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.000871333 -0.000337020 -0.000338817 2 6 -0.000310078 0.000044316 0.000883934 3 6 0.001112978 -0.001854076 0.000185598 4 6 -0.001650946 -0.001268141 -0.000661799 5 6 0.001930350 0.001461290 0.000018709 6 6 -0.000898067 -0.000832315 0.000752966 7 6 0.000444697 -0.000055292 -0.000528712 8 6 0.000040616 0.000080315 0.000377521 9 6 -0.000147652 -0.000127292 -0.000152283 10 6 0.000099419 -0.000044941 -0.000087525 11 6 0.000372007 0.000270764 -0.000198245 12 1 -0.000055494 -0.000322159 0.000154538 13 1 0.000005374 0.000116017 0.000005958 14 1 -0.000027625 0.000098467 0.000018476 15 1 0.000014867 -0.000068510 -0.000054037 16 1 0.000006022 -0.000214709 -0.000157079 17 6 -0.001691120 -0.000507992 -0.000222620 18 6 -0.000338640 -0.000161289 -0.000743076 19 6 -0.000380328 0.000126994 -0.000119703 20 6 0.000150293 -0.000081807 0.000112356 21 6 -0.000171402 -0.000023124 0.000144812 22 6 -0.000119377 -0.000180380 0.000022989 23 1 0.000049495 0.000075482 0.000068454 24 1 -0.000021184 0.000005969 0.000051832 25 1 0.000024396 -0.000025020 -0.000081133 26 1 -0.000005830 -0.000004012 0.000015858 27 1 -0.000698118 0.000583235 -0.000592275 28 1 0.000551421 0.000008852 0.000218659 29 1 0.000161935 0.001001419 0.001031689 30 1 0.000194583 0.000696275 0.000124427 31 1 0.000605463 0.000623558 0.000080789 32 8 0.000361660 0.000750504 -0.000234235 33 1 -0.000106304 0.000050852 -0.000057765 34 1 -0.000271515 0.000013045 -0.000015168 35 1 -0.000103233 0.000100725 -0.000025093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930350 RMS 0.000538600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005383539 RMS 0.000806267 Search for a local minimum. Step number 16 out of a maximum of 189 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 14 15 16 DE= -2.63D-04 DEPred=-8.06D-05 R= 3.26D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 2.1213D-01 1.6769D+00 Trust test= 3.26D+00 RLast= 5.59D-01 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00031 0.00385 0.00516 0.00640 0.00934 Eigenvalues --- 0.01550 0.01631 0.01691 0.01810 0.01954 Eigenvalues --- 0.02007 0.02041 0.02047 0.02148 0.02177 Eigenvalues --- 0.02194 0.02211 0.02240 0.02242 0.02270 Eigenvalues --- 0.02271 0.02291 0.02292 0.02661 0.02706 Eigenvalues --- 0.03300 0.03627 0.04299 0.05244 0.05362 Eigenvalues --- 0.07239 0.07474 0.09113 0.11596 0.12603 Eigenvalues --- 0.13850 0.15475 0.15917 0.15968 0.15989 Eigenvalues --- 0.15992 0.15999 0.16000 0.16001 0.16001 Eigenvalues --- 0.16008 0.16043 0.16110 0.16480 0.21012 Eigenvalues --- 0.21864 0.21928 0.21997 0.22034 0.22103 Eigenvalues --- 0.23507 0.23854 0.24713 0.25046 0.25401 Eigenvalues --- 0.25486 0.28111 0.29289 0.29369 0.30357 Eigenvalues --- 0.31771 0.33739 0.34341 0.34378 0.34388 Eigenvalues --- 0.34705 0.34740 0.35089 0.35236 0.35275 Eigenvalues --- 0.35576 0.35587 0.35600 0.35611 0.35673 Eigenvalues --- 0.35678 0.36333 0.37167 0.37722 0.38568 Eigenvalues --- 0.39818 0.40137 0.42052 0.44645 0.44961 Eigenvalues --- 0.45352 0.45528 0.47569 0.47592 0.49006 Eigenvalues --- 0.49183 0.65664 1.00625 4.76321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-5.08064769D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.12982 1.52994 -0.93143 -0.55394 -1.17439 Iteration 1 RMS(Cart)= 0.12388429 RMS(Int)= 0.02519223 Iteration 2 RMS(Cart)= 0.07270271 RMS(Int)= 0.00187885 Iteration 3 RMS(Cart)= 0.00323611 RMS(Int)= 0.00030030 Iteration 4 RMS(Cart)= 0.00000549 RMS(Int)= 0.00030029 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83855 0.00044 -0.00631 0.00217 -0.00414 2.83441 R2 2.05501 0.00007 -0.00052 0.00018 -0.00033 2.05467 R3 2.06794 0.00004 0.00209 0.00026 0.00234 2.07028 R4 2.06736 -0.00012 -0.00018 -0.00130 -0.00148 2.06588 R5 2.91085 -0.00070 0.01142 -0.00466 0.00676 2.91761 R6 2.28797 -0.00072 0.00260 -0.00156 0.00104 2.28901 R7 2.89036 -0.00001 0.01169 -0.00610 0.00559 2.89595 R8 2.07037 -0.00031 0.00421 -0.00164 0.00257 2.07294 R9 2.06003 0.00065 -0.00664 0.00437 -0.00227 2.05776 R10 2.81736 -0.00183 0.00144 -0.00294 -0.00150 2.81586 R11 2.07496 -0.00020 0.01204 -0.00322 0.00882 2.08377 R12 2.08350 -0.00060 -0.00805 -0.00279 -0.01085 2.07265 R13 2.71902 0.00022 -0.00184 0.00455 0.00271 2.72173 R14 2.72650 -0.00296 0.00753 -0.00863 -0.00110 2.72540 R15 2.68322 -0.00049 0.00537 -0.00439 0.00100 2.68422 R16 2.68369 0.00000 0.00484 -0.00134 0.00353 2.68722 R17 2.60560 0.00019 0.00045 0.00127 0.00172 2.60731 R18 2.04241 0.00019 -0.00163 0.00105 -0.00058 2.04184 R19 2.64061 -0.00007 -0.00223 -0.00107 -0.00332 2.63728 R20 2.04543 -0.00000 -0.00003 0.00000 -0.00002 2.04540 R21 2.63259 0.00018 0.00155 -0.00038 0.00115 2.63374 R22 2.04706 0.00003 -0.00023 0.00012 -0.00011 2.04695 R23 2.61122 -0.00008 -0.00225 -0.00026 -0.00251 2.60870 R24 2.04532 0.00005 -0.00023 0.00023 -0.00001 2.04532 R25 2.04308 -0.00019 0.00191 -0.00152 0.00039 2.04347 R26 2.67242 0.00018 -0.00076 0.00157 0.00080 2.67322 R27 2.67800 -0.00021 -0.00013 0.00151 0.00136 2.67936 R28 2.61012 -0.00027 -0.00039 -0.00144 -0.00183 2.60829 R29 2.04027 0.00106 -0.00102 -0.00055 -0.00157 2.03871 R30 2.63820 0.00050 -0.00004 0.00080 0.00077 2.63898 R31 2.04560 -0.00002 -0.00007 -0.00008 -0.00015 2.04545 R32 2.63264 0.00040 -0.00038 0.00002 -0.00035 2.63229 R33 2.04687 0.00004 -0.00017 0.00032 0.00015 2.04702 R34 2.61369 -0.00014 0.00075 -0.00174 -0.00100 2.61269 R35 2.04546 0.00001 -0.00018 0.00003 -0.00015 2.04531 R36 2.04382 -0.00002 0.00091 -0.00142 -0.00051 2.04332 A1 1.92434 -0.00001 0.00471 -0.00279 0.00178 1.92611 A2 1.91379 -0.00006 -0.01586 0.00198 -0.01388 1.89991 A3 1.92922 0.00017 0.01094 0.00192 0.01278 1.94200 A4 1.91314 -0.00015 -0.00229 -0.00483 -0.00719 1.90594 A5 1.91907 0.00000 0.00749 0.00111 0.00840 1.92747 A6 1.86333 0.00004 -0.00530 0.00272 -0.00253 1.86081 A7 2.04177 -0.00023 0.00227 -0.00784 -0.00710 2.03467 A8 2.14342 0.00026 0.00140 -0.00067 -0.00079 2.14262 A9 2.09777 -0.00003 0.00158 0.00801 0.00806 2.10583 A10 1.92182 0.00057 0.00887 0.00401 0.01257 1.93439 A11 1.84002 0.00028 -0.02338 0.01848 -0.00506 1.83496 A12 1.90660 -0.00004 0.00039 -0.01298 -0.01296 1.89365 A13 1.95338 -0.00041 -0.01181 0.01043 -0.00151 1.95187 A14 1.97897 -0.00029 0.02275 -0.01523 0.00739 1.98636 A15 1.85676 -0.00010 0.00062 -0.00295 -0.00223 1.85452 A16 2.14855 -0.00510 0.00502 -0.01267 -0.00799 2.14056 A17 1.93589 0.00176 0.01024 -0.00043 0.00930 1.94519 A18 1.81781 0.00241 -0.02571 0.02778 0.00177 1.81958 A19 1.88168 0.00134 -0.03010 -0.00262 -0.03266 1.84902 A20 1.85589 0.00102 0.03431 0.00731 0.04181 1.89770 A21 1.78739 -0.00077 0.01019 -0.01956 -0.00880 1.77859 A22 2.05165 0.00244 0.00526 -0.00603 -0.00225 2.04940 A23 2.14984 -0.00538 0.00088 0.00616 0.00556 2.15540 A24 2.08160 0.00295 -0.00462 0.00006 -0.00601 2.07559 A25 2.13304 -0.00051 0.00955 -0.00056 0.00885 2.14189 A26 2.09160 0.00009 -0.00008 -0.00400 -0.00421 2.08739 A27 2.05718 0.00042 -0.00878 0.00448 -0.00433 2.05284 A28 2.10669 -0.00018 0.00390 -0.00256 0.00132 2.10801 A29 2.10221 0.00001 0.00244 -0.00059 0.00177 2.10398 A30 2.07268 0.00016 -0.00699 0.00304 -0.00403 2.06865 A31 2.09782 -0.00004 0.00137 0.00003 0.00139 2.09921 A32 2.09118 -0.00005 -0.00128 -0.00034 -0.00163 2.08956 A33 2.09415 0.00008 -0.00011 0.00034 0.00023 2.09438 A34 2.10052 0.00006 -0.00212 0.00072 -0.00143 2.09909 A35 2.09014 -0.00001 0.00116 -0.00028 0.00089 2.09103 A36 2.09251 -0.00005 0.00098 -0.00043 0.00055 2.09306 A37 2.09326 -0.00002 0.00083 -0.00022 0.00060 2.09386 A38 2.09743 0.00003 -0.00038 0.00022 -0.00016 2.09728 A39 2.09243 -0.00001 -0.00045 0.00004 -0.00041 2.09201 A40 2.11050 -0.00024 0.00488 -0.00250 0.00236 2.11287 A41 2.08482 0.00021 -0.00447 0.00082 -0.00373 2.08109 A42 2.08534 0.00003 -0.00167 0.00228 0.00052 2.08586 A43 2.12422 -0.00238 -0.01065 0.00413 -0.00651 2.11771 A44 2.09368 0.00143 0.01331 -0.00433 0.00899 2.10267 A45 2.06528 0.00095 -0.00258 0.00020 -0.00248 2.06279 A46 2.10417 -0.00054 0.00356 -0.00093 0.00255 2.10672 A47 2.09285 0.00008 -0.00223 0.00076 -0.00149 2.09137 A48 2.08399 0.00047 -0.00052 0.00001 -0.00051 2.08347 A49 2.09565 -0.00006 -0.00220 0.00037 -0.00187 2.09378 A50 2.09219 0.00003 0.00078 0.00082 0.00161 2.09380 A51 2.09533 0.00003 0.00142 -0.00118 0.00025 2.09559 A52 2.10113 0.00020 0.00039 0.00087 0.00122 2.10234 A53 2.09057 -0.00014 0.00081 -0.00103 -0.00022 2.09034 A54 2.09148 -0.00006 -0.00121 0.00019 -0.00102 2.09047 A55 2.09351 -0.00005 0.00032 -0.00081 -0.00056 2.09295 A56 2.09717 0.00007 -0.00133 0.00054 -0.00078 2.09639 A57 2.09250 -0.00002 0.00105 0.00027 0.00133 2.09384 A58 2.10497 -0.00050 0.00081 0.00042 0.00114 2.10610 A59 2.08496 0.00028 -0.00042 -0.00022 -0.00060 2.08436 A60 2.09120 0.00022 -0.00073 0.00009 -0.00062 2.09058 D1 3.02309 0.00004 -0.08657 -0.01625 -0.10284 2.92026 D2 -0.09578 0.00004 -0.14642 0.00916 -0.13715 -0.23292 D3 -1.15209 -0.00019 -0.09664 -0.02274 -0.11939 -1.27148 D4 2.01223 -0.00019 -0.15649 0.00267 -0.15370 1.85853 D5 0.89757 -0.00007 -0.10618 -0.01706 -0.12341 0.77417 D6 -2.22129 -0.00007 -0.16603 0.00834 -0.15772 -2.37901 D7 2.85621 0.00023 0.00107 -0.00153 -0.00058 2.85563 D8 -1.31696 0.00021 -0.02264 0.02403 0.00139 -1.31557 D9 0.67216 0.00022 -0.03343 0.02401 -0.00948 0.66269 D10 -0.30748 0.00023 0.05918 -0.02634 0.03284 -0.27464 D11 1.80253 0.00021 0.03547 -0.00078 0.03481 1.83734 D12 -2.49153 0.00023 0.02468 -0.00080 0.02395 -2.46758 D13 2.45682 0.00063 -0.24079 0.02910 -0.21176 2.24506 D14 -1.56088 -0.00051 -0.27132 0.01126 -0.26022 -1.82110 D15 0.35009 0.00051 -0.26811 0.00245 -0.26566 0.08443 D16 0.41625 0.00016 -0.20972 -0.00280 -0.21256 0.20369 D17 2.68173 -0.00097 -0.24024 -0.02064 -0.26102 2.42071 D18 -1.69049 0.00004 -0.23704 -0.02945 -0.26646 -1.95695 D19 -1.68429 0.00080 -0.21831 0.00433 -0.21385 -1.89814 D20 0.58119 -0.00034 -0.24884 -0.01350 -0.26231 0.31889 D21 2.49217 0.00068 -0.24563 -0.02231 -0.26775 2.22442 D22 -2.91102 -0.00018 0.26577 -0.01148 0.25426 -2.65675 D23 0.24557 -0.00041 0.34690 -0.02654 0.32056 0.56613 D24 1.08433 0.00062 0.27956 0.00479 0.28371 1.36805 D25 -2.04227 0.00040 0.36069 -0.01028 0.35001 -1.69226 D26 -0.82212 0.00048 0.26492 0.02481 0.29005 -0.53207 D27 2.33447 0.00026 0.34605 0.00975 0.35634 2.69081 D28 0.47632 0.00014 0.09887 0.03551 0.13434 0.61066 D29 -2.60777 0.00006 0.09057 0.03721 0.12764 -2.48012 D30 -2.67965 0.00028 0.02114 0.05002 0.07129 -2.60837 D31 0.51944 0.00021 0.01284 0.05172 0.06459 0.58403 D32 0.65911 -0.00067 -0.13026 -0.00938 -0.13951 0.51960 D33 -2.48010 -0.00038 -0.12994 -0.00952 -0.13932 -2.61942 D34 -2.46725 -0.00089 -0.04753 -0.02464 -0.07231 -2.53955 D35 0.67672 -0.00060 -0.04720 -0.02478 -0.07212 0.60460 D36 -3.11047 0.00005 -0.01510 0.00866 -0.00641 -3.11688 D37 0.09269 0.00008 -0.00105 0.01081 0.00984 0.10253 D38 -0.02530 0.00011 -0.00654 0.00673 0.00016 -0.02514 D39 -3.10532 0.00015 0.00751 0.00887 0.01641 -3.08892 D40 3.09097 -0.00011 0.02058 -0.01742 0.00321 3.09418 D41 0.02608 -0.00013 0.04175 -0.02663 0.01510 0.04118 D42 0.00441 -0.00015 0.01203 -0.01564 -0.00359 0.00083 D43 -3.06048 -0.00017 0.03319 -0.02485 0.00831 -3.05217 D44 0.02548 0.00000 -0.00529 0.00615 0.00086 0.02634 D45 -3.10768 -0.00000 -0.00084 0.00287 0.00202 -3.10567 D46 3.10652 -0.00004 -0.01885 0.00391 -0.01487 3.09166 D47 -0.02663 -0.00004 -0.01439 0.00064 -0.01371 -0.04035 D48 -0.00436 -0.00009 0.01222 -0.01065 0.00157 -0.00279 D49 3.13322 -0.00007 0.01232 -0.00637 0.00595 3.13917 D50 3.12878 -0.00009 0.00775 -0.00737 0.00041 3.12919 D51 -0.01683 -0.00007 0.00786 -0.00308 0.00478 -0.01204 D52 -0.01649 0.00005 -0.00670 0.00174 -0.00498 -0.02147 D53 3.11286 0.00003 -0.00682 0.00500 -0.00184 3.11102 D54 3.12913 0.00003 -0.00681 -0.00255 -0.00936 3.11976 D55 -0.02471 0.00001 -0.00693 0.00071 -0.00622 -0.03093 D56 0.01617 0.00008 -0.00555 0.01157 0.00602 0.02219 D57 3.08104 0.00010 -0.02680 0.02072 -0.00609 3.07495 D58 -3.11321 0.00010 -0.00543 0.00832 0.00288 -3.11033 D59 -0.04834 0.00012 -0.02668 0.01747 -0.00923 -0.05757 D60 3.10658 0.00018 -0.02322 0.00962 -0.01353 3.09305 D61 0.03617 0.00010 -0.03541 0.01220 -0.02313 0.01304 D62 -0.03735 -0.00010 -0.02345 0.00975 -0.01370 -0.05105 D63 -3.10776 -0.00019 -0.03564 0.01233 -0.02330 -3.13106 D64 3.12675 -0.00014 0.02810 -0.00952 0.01868 -3.13775 D65 0.05423 -0.00023 0.03424 -0.01426 0.02004 0.07427 D66 -0.01254 0.00014 0.02855 -0.00965 0.01887 0.00633 D67 -3.08506 0.00005 0.03468 -0.01440 0.02022 -3.06484 D68 0.05587 0.00000 0.00240 -0.00345 -0.00101 0.05486 D69 -3.09129 -0.00002 -0.00040 -0.00122 -0.00161 -3.09290 D70 3.12664 0.00007 0.01443 -0.00599 0.00850 3.13514 D71 -0.02052 0.00006 0.01163 -0.00376 0.00790 -0.01262 D72 -0.02449 0.00002 0.01433 -0.00329 0.01106 -0.01344 D73 3.11239 -0.00003 0.00572 0.00157 0.00728 3.11966 D74 3.12268 0.00004 0.01713 -0.00552 0.01165 3.13433 D75 -0.02363 -0.00001 0.00852 -0.00066 0.00787 -0.01575 D76 -0.02534 0.00001 -0.00909 0.00336 -0.00576 -0.03110 D77 3.11663 -0.00002 -0.01517 0.00544 -0.00975 3.10688 D78 3.12097 0.00006 -0.00047 -0.00150 -0.00198 3.11899 D79 -0.02025 0.00003 -0.00655 0.00058 -0.00597 -0.02622 D80 0.04354 -0.00010 -0.01259 0.00320 -0.00941 0.03413 D81 3.11582 -0.00001 -0.01873 0.00795 -0.01077 3.10505 D82 -3.09843 -0.00008 -0.00653 0.00113 -0.00542 -3.10386 D83 -0.02615 0.00002 -0.01267 0.00588 -0.00678 -0.03294 Item Value Threshold Converged? Maximum Force 0.005384 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 1.047400 0.001800 NO RMS Displacement 0.176149 0.001200 NO Predicted change in Energy=-3.941928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064294 -0.516299 0.024942 2 6 0 0.098901 -0.411677 1.520796 3 6 0 1.358644 0.231944 2.139289 4 6 0 1.102673 0.643171 3.593193 5 6 0 2.004079 0.246319 4.711377 6 6 0 1.421316 0.128297 6.023191 7 6 0 0.098096 -0.342235 6.236036 8 6 0 -0.430366 -0.411899 7.508645 9 6 0 0.320648 0.010512 8.606470 10 6 0 1.611941 0.503116 8.426627 11 6 0 2.161830 0.550750 7.161304 12 1 0 3.139460 0.991266 7.021612 13 1 0 2.182355 0.856632 9.275805 14 1 0 -0.102564 -0.045438 9.601999 15 1 0 -1.428451 -0.804451 7.654512 16 1 0 -0.489600 -0.720203 5.411889 17 6 0 3.428145 0.073387 4.562647 18 6 0 4.163581 0.814847 3.608453 19 6 0 5.534186 0.680871 3.515842 20 6 0 6.201038 -0.241876 4.324558 21 6 0 5.494393 -1.019957 5.238640 22 6 0 4.128547 -0.854177 5.374666 23 1 0 3.576910 -1.482565 6.060220 24 1 0 6.012189 -1.756076 5.839854 25 1 0 7.274188 -0.358899 4.234825 26 1 0 6.090360 1.287053 2.812415 27 1 0 3.658828 1.534890 2.983434 28 1 0 0.967004 1.733540 3.685960 29 1 0 0.093141 0.270672 3.805471 30 1 0 2.138854 -0.535426 2.063674 31 1 0 1.676344 1.053757 1.499420 32 8 0 -0.808576 -0.794559 2.225859 33 1 0 -0.743238 -1.172850 -0.289735 34 1 0 -0.098070 0.481965 -0.396161 35 1 0 1.020145 -0.870526 -0.370024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499907 0.000000 3 C 2.589531 1.543935 0.000000 4 C 3.892943 2.532803 1.532470 0.000000 5 C 5.129037 3.773920 2.651873 1.490087 0.000000 6 C 6.183527 4.723549 3.885791 2.504301 1.440277 7 C 6.213624 4.715751 4.324580 2.994131 2.510726 8 C 7.500759 6.011194 5.696057 4.335221 3.766228 9 C 8.601504 7.101704 6.553694 5.113196 4.249858 10 C 8.603645 7.128578 6.298278 4.862207 3.744702 11 C 7.514380 6.082538 5.095820 3.723140 2.473804 12 H 7.789916 6.439894 5.252139 4.002966 2.679781 13 H 9.589034 8.129548 7.211005 5.788209 4.608499 14 H 9.590076 8.092005 7.609475 6.167052 5.333033 15 H 7.779567 6.333210 6.265756 4.999652 4.642028 16 H 5.419185 3.947420 3.877176 2.775207 2.764654 17 C 5.679259 4.535638 3.190711 2.583082 1.442217 18 C 5.605145 4.731205 3.219611 3.065757 2.490606 19 C 6.598433 5.892045 4.419456 4.432349 3.752306 20 C 7.498108 6.717588 5.333731 5.226043 4.242927 21 C 7.544686 6.580555 5.317674 4.976012 3.750168 22 C 6.726950 5.593404 4.395417 3.817278 2.482823 23 H 7.049590 5.818051 4.820161 4.089844 2.698558 24 H 8.409976 7.445042 6.269122 5.908233 4.620389 25 H 8.350476 7.671602 6.303493 6.285176 5.326110 26 H 6.880084 6.360153 4.894435 5.089324 4.624595 27 H 5.087309 4.312947 2.775085 2.775049 2.717425 28 H 4.390866 3.169147 2.190972 1.102686 2.082986 29 H 3.861678 2.384402 2.092644 1.096801 2.114933 30 H 2.908709 2.114578 1.096952 2.191389 2.763986 31 H 2.690328 2.153202 1.088917 2.209426 3.328068 32 O 2.383981 1.211291 2.399593 2.754912 3.895158 33 H 1.087285 2.136962 3.505925 4.667167 5.879874 34 H 1.095546 2.124175 2.934797 4.169258 5.528246 35 H 1.093218 2.152773 2.761644 4.243250 5.294913 6 7 8 9 10 6 C 0.000000 7 C 1.420427 0.000000 8 C 2.434565 1.379731 0.000000 9 C 2.810458 2.406848 1.395591 0.000000 10 C 2.439944 2.793749 2.418876 1.393714 0.000000 11 C 1.422016 2.431572 2.786901 2.402148 1.380467 12 H 2.166467 3.412514 3.866488 3.379254 2.132058 13 H 3.418939 3.875772 3.399755 2.151716 1.082335 14 H 3.893617 3.384975 2.150321 1.083197 2.149869 15 H 3.413561 2.134495 1.082381 2.151682 3.398511 16 H 2.178358 1.080493 2.120129 3.375766 3.873194 17 C 2.482653 3.749959 4.878781 5.100294 4.291108 18 C 3.717839 4.977067 6.149857 6.355727 5.461029 19 C 4.848488 6.164193 7.260337 7.317435 6.287401 20 C 5.086072 6.396070 7.358181 7.278562 6.200145 21 C 4.303948 5.529388 6.373808 6.258737 5.249424 22 C 2.952108 4.153141 5.053035 5.068761 4.182107 23 H 2.691251 3.665162 4.393464 4.394987 3.661136 24 H 4.965943 6.093636 6.789564 6.570284 5.581893 25 H 6.139359 7.449927 8.371431 8.221890 7.097557 26 H 5.783751 7.091050 8.213457 8.275881 7.224276 27 H 4.028038 5.175116 6.402267 6.714589 5.906153 28 H 2.871560 3.400989 4.600920 5.253382 4.940021 29 H 2.588938 2.506656 3.801770 4.813422 4.869893 30 H 4.078378 4.648722 6.021947 6.812643 6.468645 31 H 4.624502 5.184128 6.534306 7.310023 6.949355 32 O 4.499313 4.136202 5.310112 6.529585 6.781768 33 H 6.799362 6.632002 7.841662 9.037404 9.183174 34 H 6.606187 6.686092 7.962121 9.024686 8.987000 35 H 6.483193 6.690986 8.024197 9.046710 8.922902 11 12 13 14 15 11 C 0.000000 12 H 1.081355 0.000000 13 H 2.136609 2.452664 0.000000 14 H 3.382294 4.271285 2.478102 0.000000 15 H 3.869101 4.948836 4.292518 2.475233 0.000000 16 H 3.421383 4.323242 4.955361 4.261705 2.432673 17 C 2.929923 2.640521 4.937542 6.154274 5.823809 18 C 4.086502 3.567857 6.003822 7.406934 7.089679 19 C 4.967807 4.256933 6.666546 8.327171 8.234870 20 C 4.999058 4.262394 6.470810 8.223465 8.343512 21 C 4.155687 3.573474 5.548863 7.163416 7.335439 22 C 3.005640 2.663904 4.683312 6.035454 6.006696 23 H 2.710942 2.689884 4.213859 5.305475 5.296720 24 H 4.678989 4.146928 5.770583 7.380394 7.717622 25 H 5.960532 5.165763 7.267445 9.128050 9.361021 26 H 5.906634 5.149043 7.565261 9.285811 9.184379 27 H 4.545782 4.107573 6.498764 7.775018 7.291906 28 H 3.860650 4.049335 5.787263 6.269629 5.284791 29 H 3.952155 4.488082 5.884956 5.808438 4.276243 30 H 5.212114 5.283290 7.345376 7.879745 6.637433 31 H 5.704879 5.713075 7.795323 8.368066 7.139877 32 O 5.915386 6.463390 7.834146 7.447622 5.463938 33 H 8.180966 8.556550 10.206735 9.976368 7.982249 34 H 7.888419 8.109523 9.944226 10.012061 8.260637 35 H 7.748830 7.911641 9.867919 10.068887 8.390064 16 17 18 19 20 16 H 0.000000 17 C 4.086529 0.000000 18 C 5.221193 1.414608 0.000000 19 C 6.468694 2.429043 1.380248 0.000000 20 C 6.795272 2.800895 2.404308 1.396486 0.000000 21 C 5.994001 2.433465 2.791965 2.421245 1.392947 22 C 4.620240 1.417855 2.430304 2.790595 2.402678 23 H 4.187844 2.164680 3.410783 3.871078 3.381993 24 H 6.597685 3.414012 3.873777 3.401210 2.150487 25 H 7.860816 3.884120 3.383178 2.150735 1.083235 26 H 7.354061 3.409353 2.137553 1.082403 2.153241 27 H 5.309641 2.164052 1.078837 2.128327 3.379104 28 H 3.334873 3.095465 3.326877 4.690011 5.630735 29 H 1.975347 3.425564 4.111378 5.464167 6.151305 30 H 4.260687 2.877115 2.882551 3.887988 4.658230 31 H 4.810993 3.662416 3.269778 4.368975 5.489346 32 O 3.202820 4.915660 5.405932 6.638643 7.337894 33 H 5.725184 6.519137 6.574472 7.571311 8.389361 34 H 5.944068 6.098435 5.857425 6.860441 7.904929 35 H 5.977662 5.569621 5.343216 6.154946 7.019683 21 22 23 24 25 21 C 0.000000 22 C 1.382578 0.000000 23 H 2.136760 1.081276 0.000000 24 H 1.082332 2.139609 2.460478 0.000000 25 H 2.147629 3.382247 4.273705 2.474039 0.000000 26 H 3.400594 3.872817 4.953428 4.293267 2.476662 27 H 3.870723 3.412663 4.310262 4.952566 4.268869 28 H 5.521758 4.420787 4.774102 6.501582 6.667842 29 H 5.735261 4.473495 4.504928 6.578871 7.221367 30 H 4.644871 3.875971 4.351719 5.545471 5.578236 31 H 5.732325 4.966995 5.553915 6.747895 6.388575 32 O 6.989641 5.856084 5.865847 7.778709 8.340073 33 H 8.336327 7.478053 7.686451 9.140449 9.241930 34 H 8.079752 7.276814 7.684381 9.012879 8.746615 35 H 7.176234 6.531760 6.946918 8.016688 7.783280 26 27 28 29 30 26 H 0.000000 27 H 2.450106 0.000000 28 H 5.216436 2.789071 0.000000 29 H 6.163264 3.871448 1.708186 0.000000 30 H 4.415478 2.728092 3.025434 2.805101 0.000000 31 H 4.611065 2.522702 2.397128 2.904759 1.748657 32 O 7.229971 5.094894 3.416996 2.107839 2.963241 33 H 7.897628 6.117489 5.213269 4.421991 3.775089 34 H 7.017108 5.161841 4.400515 4.211285 3.477025 35 H 6.363187 4.898404 4.820268 4.426785 2.699387 31 32 33 34 35 31 H 0.000000 32 O 3.181008 0.000000 33 H 3.743425 2.544718 0.000000 34 H 2.658707 3.001553 1.779320 0.000000 35 H 2.761935 3.176255 1.790911 1.755084 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.916586 -0.936700 -0.261525 2 6 0 -3.447388 -1.232753 -0.202107 3 6 0 -2.541731 -0.122581 0.373253 4 6 0 -1.166359 -0.682689 0.751533 5 6 0 0.108138 -0.065977 0.287115 6 6 0 1.252976 -0.929666 0.153752 7 6 0 1.149801 -2.281313 -0.270533 8 6 0 2.270261 -3.081828 -0.356581 9 6 0 3.522099 -2.581109 0.003778 10 6 0 3.651181 -1.267219 0.450398 11 6 0 2.541747 -0.448148 0.513387 12 1 0 2.638546 0.549523 0.919111 13 1 0 4.618159 -0.889291 0.756296 14 1 0 4.396378 -3.216935 -0.064602 15 1 0 2.176735 -4.099282 -0.713777 16 1 0 0.202477 -2.682431 -0.600908 17 6 0 0.272180 1.349225 0.062878 18 6 0 -0.467158 2.301836 0.802492 19 6 0 -0.258823 3.653687 0.617621 20 6 0 0.642591 4.094071 -0.353816 21 6 0 1.347856 3.177284 -1.129964 22 6 0 1.184064 1.821411 -0.914783 23 1 0 1.706541 1.111301 -1.540817 24 1 0 2.021002 3.524562 -1.903085 25 1 0 0.788481 5.155987 -0.510171 26 1 0 -0.798538 4.371493 1.221821 27 1 0 -1.161210 1.972056 1.559741 28 1 0 -1.065434 -0.800920 1.843206 29 1 0 -1.196960 -1.725448 0.412875 30 1 0 -2.471167 0.630110 -0.421593 31 1 0 -3.064305 0.355555 1.200322 32 8 0 -2.975576 -2.286134 -0.569542 33 1 0 -5.426513 -1.674313 -0.876417 34 1 0 -5.325744 -0.969439 0.754221 35 1 0 -5.102939 0.071360 -0.641278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4195499 0.3492162 0.2033031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1201.2570307962 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.37D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.39D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998521 0.004859 0.003608 0.054036 Ang= 6.23 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) = -733.223359143 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0044 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 0.001745067 -0.000596742 -0.001572786 2 6 -0.001620635 0.002437614 0.003097712 3 6 0.001897617 -0.005702231 -0.000551777 4 6 -0.006129911 0.000529737 -0.002458574 5 6 0.002197602 0.001130367 0.003927008 6 6 -0.000785734 -0.000821412 0.002823319 7 6 0.000449708 0.000149895 -0.002160116 8 6 0.000102230 -0.000423520 0.000318562 9 6 0.000184208 -0.000225290 0.000070809 10 6 -0.000040896 -0.000129835 0.000447007 11 6 0.000828100 0.000378239 -0.001539965 12 1 0.000228239 -0.000751196 0.000344949 13 1 -0.000013777 0.000252669 0.000016400 14 1 -0.000139459 0.000453047 0.000025008 15 1 0.000055964 -0.000191684 -0.000138030 16 1 0.000097122 0.000306162 -0.001923686 17 6 -0.003231358 -0.000077435 -0.002051732 18 6 -0.000206886 -0.000191632 -0.001068348 19 6 -0.000492663 -0.000024306 -0.000261186 20 6 0.000559336 -0.000044302 0.000078312 21 6 -0.000243201 0.000019198 0.000223085 22 6 -0.000846086 -0.000583477 0.000033285 23 1 0.000062096 0.000176832 0.000333737 24 1 -0.000085835 0.000013024 0.000149508 25 1 0.000009202 -0.000082203 -0.000211494 26 1 -0.000006069 0.000035804 0.000025640 27 1 -0.001168213 0.001460375 -0.001034947 28 1 0.002516853 -0.000646476 -0.000706267 29 1 0.001393227 0.000182291 0.004594957 30 1 0.000275837 0.001679598 -0.000062912 31 1 0.001422682 0.001654295 0.000324657 32 8 0.001916040 0.000290230 -0.000956896 33 1 -0.000229730 -0.000056227 -0.000209014 34 1 -0.000424163 -0.000253653 0.000170538 35 1 -0.000276513 -0.000347756 -0.000096763 ------------------------------------------------------------------- Cartesian Forces: Max 0.006129911 RMS 0.001429499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008927546 RMS 0.001575440 Search for a local minimum. Step number 17 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -4.62D-04 DEPred=-3.94D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 3.5676D-01 3.4840D+00 Trust test= 1.17D+00 RLast= 1.16D+00 DXMaxT set to 3.57D-01 ITU= 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00396 0.00566 0.00649 0.01063 Eigenvalues --- 0.01559 0.01627 0.01692 0.01843 0.01954 Eigenvalues --- 0.02032 0.02043 0.02048 0.02149 0.02181 Eigenvalues --- 0.02194 0.02223 0.02241 0.02246 0.02270 Eigenvalues --- 0.02282 0.02292 0.02295 0.02675 0.02741 Eigenvalues --- 0.03306 0.03731 0.04280 0.05227 0.05659 Eigenvalues --- 0.07155 0.07555 0.09287 0.11672 0.12812 Eigenvalues --- 0.15130 0.15467 0.15935 0.15962 0.15992 Eigenvalues --- 0.15996 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16052 0.16342 0.16740 0.20973 Eigenvalues --- 0.21870 0.21935 0.22002 0.22032 0.22115 Eigenvalues --- 0.23534 0.24133 0.24779 0.25036 0.25394 Eigenvalues --- 0.26466 0.28113 0.29297 0.29785 0.30807 Eigenvalues --- 0.32192 0.33856 0.34367 0.34378 0.34414 Eigenvalues --- 0.34711 0.34950 0.35090 0.35269 0.35574 Eigenvalues --- 0.35577 0.35599 0.35611 0.35673 0.35677 Eigenvalues --- 0.36073 0.37072 0.37246 0.37737 0.38587 Eigenvalues --- 0.39843 0.40150 0.42731 0.44701 0.44982 Eigenvalues --- 0.45424 0.45550 0.47572 0.47639 0.49014 Eigenvalues --- 0.49182 0.81008 1.01969 4.79267 RFO step: Lambda=-6.71173616D-04 EMin= 1.36730054D-04 Quartic linear search produced a step of 0.06749. Iteration 1 RMS(Cart)= 0.06977413 RMS(Int)= 0.00173860 Iteration 2 RMS(Cart)= 0.00420410 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00002990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83441 0.00177 -0.00028 0.00081 0.00053 2.83495 R2 2.05467 0.00027 -0.00002 0.00017 0.00014 2.05481 R3 2.07028 -0.00023 0.00016 0.00064 0.00080 2.07108 R4 2.06588 -0.00009 -0.00010 -0.00082 -0.00092 2.06496 R5 2.91761 -0.00169 0.00046 -0.00051 -0.00005 2.91756 R6 2.28901 -0.00208 0.00007 -0.00038 -0.00031 2.28870 R7 2.89595 0.00089 0.00038 0.00250 0.00288 2.89882 R8 2.07294 -0.00097 0.00017 -0.00050 -0.00032 2.07261 R9 2.05776 0.00147 -0.00015 0.00132 0.00117 2.05893 R10 2.81586 -0.00290 -0.00010 0.00078 0.00068 2.81653 R11 2.08377 -0.00101 0.00060 0.00111 0.00171 2.08548 R12 2.07265 -0.00045 -0.00073 -0.00496 -0.00569 2.06697 R13 2.72173 -0.00187 0.00018 0.00167 0.00185 2.72358 R14 2.72540 -0.00527 -0.00007 -0.00326 -0.00334 2.72206 R15 2.68422 -0.00200 0.00007 -0.00037 -0.00031 2.68391 R16 2.68722 -0.00082 0.00024 0.00005 0.00029 2.68751 R17 2.60731 0.00017 0.00012 0.00072 0.00084 2.60815 R18 2.04184 0.00131 -0.00004 0.00036 0.00032 2.04216 R19 2.63728 0.00086 -0.00022 -0.00096 -0.00119 2.63610 R20 2.04540 -0.00000 -0.00000 -0.00002 -0.00002 2.04538 R21 2.63374 0.00072 0.00008 0.00047 0.00055 2.63429 R22 2.04695 0.00005 -0.00001 0.00004 0.00004 2.04698 R23 2.60870 0.00047 -0.00017 -0.00076 -0.00093 2.60778 R24 2.04532 0.00009 -0.00000 0.00004 0.00004 2.04536 R25 2.04347 -0.00014 0.00003 -0.00042 -0.00039 2.04307 R26 2.67322 0.00070 0.00005 0.00075 0.00081 2.67403 R27 2.67936 -0.00043 0.00009 0.00006 0.00015 2.67951 R28 2.60829 -0.00023 -0.00012 -0.00081 -0.00093 2.60736 R29 2.03871 0.00212 -0.00011 -0.00050 -0.00060 2.03810 R30 2.63898 0.00083 0.00005 0.00022 0.00028 2.63925 R31 2.04545 0.00000 -0.00001 -0.00005 -0.00006 2.04538 R32 2.63229 0.00090 -0.00002 -0.00003 -0.00006 2.63223 R33 2.04702 0.00004 0.00001 0.00012 0.00013 2.04715 R34 2.61269 -0.00002 -0.00007 -0.00077 -0.00084 2.61186 R35 2.04531 0.00003 -0.00001 -0.00007 -0.00008 2.04524 R36 2.04332 0.00008 -0.00003 -0.00066 -0.00069 2.04263 A1 1.92611 0.00002 0.00012 0.00003 0.00013 1.92624 A2 1.89991 -0.00013 -0.00094 -0.00364 -0.00458 1.89533 A3 1.94200 0.00034 0.00086 0.00436 0.00522 1.94722 A4 1.90594 -0.00023 -0.00049 -0.00408 -0.00458 1.90136 A5 1.92747 -0.00026 0.00057 0.00221 0.00276 1.93023 A6 1.86081 0.00026 -0.00017 0.00087 0.00071 1.86152 A7 2.03467 -0.00000 -0.00048 -0.00282 -0.00334 2.03133 A8 2.14262 0.00033 -0.00005 -0.00005 -0.00014 2.14248 A9 2.10583 -0.00032 0.00054 0.00275 0.00325 2.10908 A10 1.93439 0.00093 0.00085 0.00619 0.00703 1.94142 A11 1.83496 0.00037 -0.00034 0.00151 0.00114 1.83610 A12 1.89365 0.00059 -0.00087 -0.00301 -0.00388 1.88977 A13 1.95187 -0.00046 -0.00010 0.00166 0.00154 1.95341 A14 1.98636 -0.00118 0.00050 -0.00448 -0.00397 1.98239 A15 1.85452 -0.00014 -0.00015 -0.00184 -0.00199 1.85253 A16 2.14056 -0.00758 -0.00054 -0.00763 -0.00831 2.13225 A17 1.94519 0.00130 0.00063 -0.00200 -0.00162 1.94357 A18 1.81958 0.00648 0.00012 0.01677 0.01687 1.83645 A19 1.84902 0.00258 -0.00220 -0.01271 -0.01505 1.83397 A20 1.89770 -0.00125 0.00282 0.00525 0.00810 1.90580 A21 1.77859 -0.00050 -0.00059 0.00352 0.00297 1.78156 A22 2.04940 0.00126 -0.00015 0.00113 0.00093 2.05033 A23 2.15540 -0.00893 0.00038 -0.00277 -0.00244 2.15296 A24 2.07559 0.00775 -0.00041 0.00171 0.00126 2.07686 A25 2.14189 -0.00600 0.00060 -0.00130 -0.00071 2.14118 A26 2.08739 0.00331 -0.00028 0.00028 -0.00001 2.08738 A27 2.05284 0.00269 -0.00029 0.00108 0.00079 2.05363 A28 2.10801 -0.00099 0.00009 -0.00092 -0.00083 2.10718 A29 2.10398 -0.00087 0.00012 -0.00079 -0.00068 2.10330 A30 2.06865 0.00187 -0.00027 0.00144 0.00116 2.06980 A31 2.09921 -0.00037 0.00009 0.00007 0.00016 2.09937 A32 2.08956 0.00002 -0.00011 -0.00044 -0.00056 2.08900 A33 2.09438 0.00035 0.00002 0.00040 0.00042 2.09479 A34 2.09909 0.00038 -0.00010 0.00024 0.00014 2.09923 A35 2.09103 -0.00013 0.00006 0.00009 0.00015 2.09118 A36 2.09306 -0.00026 0.00004 -0.00033 -0.00029 2.09277 A37 2.09386 -0.00022 0.00004 0.00015 0.00019 2.09405 A38 2.09728 0.00015 -0.00001 -0.00010 -0.00011 2.09717 A39 2.09201 0.00007 -0.00003 -0.00007 -0.00009 2.09192 A40 2.11287 -0.00150 0.00016 -0.00074 -0.00058 2.11228 A41 2.08109 0.00100 -0.00025 -0.00001 -0.00027 2.08082 A42 2.08586 0.00050 0.00004 0.00059 0.00062 2.08648 A43 2.11771 -0.00299 -0.00044 -0.00012 -0.00057 2.11714 A44 2.10267 0.00134 0.00061 0.00059 0.00119 2.10386 A45 2.06279 0.00165 -0.00017 -0.00049 -0.00067 2.06212 A46 2.10672 -0.00098 0.00017 0.00046 0.00063 2.10735 A47 2.09137 0.00026 -0.00010 -0.00013 -0.00023 2.09114 A48 2.08347 0.00073 -0.00003 -0.00021 -0.00025 2.08323 A49 2.09378 -0.00003 -0.00013 -0.00041 -0.00054 2.09324 A50 2.09380 0.00000 0.00011 0.00067 0.00078 2.09459 A51 2.09559 0.00003 0.00002 -0.00026 -0.00024 2.09535 A52 2.10234 0.00024 0.00008 0.00031 0.00039 2.10273 A53 2.09034 -0.00021 -0.00002 -0.00034 -0.00035 2.08999 A54 2.09047 -0.00002 -0.00007 0.00001 -0.00006 2.09041 A55 2.09295 0.00006 -0.00004 0.00002 -0.00003 2.09292 A56 2.09639 0.00011 -0.00005 -0.00002 -0.00007 2.09632 A57 2.09384 -0.00017 0.00009 -0.00002 0.00007 2.09391 A58 2.10610 -0.00093 0.00008 0.00025 0.00032 2.10643 A59 2.08436 0.00054 -0.00004 0.00019 0.00015 2.08451 A60 2.09058 0.00039 -0.00004 -0.00051 -0.00055 2.09003 D1 2.92026 -0.00023 -0.00694 -0.02939 -0.03634 2.88392 D2 -0.23292 0.00045 -0.00926 -0.04166 -0.05091 -0.28383 D3 -1.27148 -0.00059 -0.00806 -0.03665 -0.04470 -1.31618 D4 1.85853 0.00009 -0.01037 -0.04892 -0.05927 1.79926 D5 0.77417 -0.00015 -0.00833 -0.03526 -0.04361 0.73056 D6 -2.37901 0.00053 -0.01064 -0.04753 -0.05818 -2.43719 D7 2.85563 0.00050 -0.00004 0.03706 0.03701 2.89263 D8 -1.31557 0.00067 0.00009 0.04334 0.04343 -1.27215 D9 0.66269 0.00094 -0.00064 0.04064 0.04000 0.70269 D10 -0.27464 -0.00017 0.00222 0.04908 0.05130 -0.22334 D11 1.83734 0.00000 0.00235 0.05536 0.05772 1.89506 D12 -2.46758 0.00028 0.00162 0.05266 0.05429 -2.41329 D13 2.24506 0.00037 -0.01429 -0.07208 -0.08638 2.15869 D14 -1.82110 -0.00163 -0.01756 -0.10127 -0.11883 -1.93993 D15 0.08443 0.00159 -0.01793 -0.08958 -0.10749 -0.02306 D16 0.20369 -0.00040 -0.01435 -0.07900 -0.09335 0.11033 D17 2.42071 -0.00239 -0.01762 -0.10818 -0.12581 2.29490 D18 -1.95695 0.00083 -0.01798 -0.09650 -0.11447 -2.07142 D19 -1.89814 0.00099 -0.01443 -0.07459 -0.08902 -1.98716 D20 0.31889 -0.00101 -0.01770 -0.10377 -0.12148 0.19741 D21 2.22442 0.00221 -0.01807 -0.09208 -0.11014 2.11428 D22 -2.65675 -0.00020 0.01716 0.07199 0.08922 -2.56754 D23 0.56613 -0.00176 0.02163 0.07083 0.09254 0.65867 D24 1.36805 0.00190 0.01915 0.09532 0.11435 1.48240 D25 -1.69226 0.00035 0.02362 0.09417 0.11768 -1.57458 D26 -0.53207 0.00182 0.01957 0.09493 0.11455 -0.41752 D27 2.69081 0.00026 0.02405 0.09378 0.11787 2.80868 D28 0.61066 -0.00090 0.00907 0.01728 0.02634 0.63701 D29 -2.48012 -0.00106 0.00861 0.01586 0.02447 -2.45565 D30 -2.60837 -0.00021 0.00481 0.01817 0.02299 -2.58538 D31 0.58403 -0.00037 0.00436 0.01675 0.02111 0.60515 D32 0.51960 -0.00031 -0.00942 -0.03789 -0.04731 0.47230 D33 -2.61942 0.00016 -0.00940 -0.02879 -0.03819 -2.65761 D34 -2.53955 -0.00159 -0.00488 -0.03903 -0.04392 -2.58347 D35 0.60460 -0.00112 -0.00487 -0.02993 -0.03480 0.56981 D36 -3.11688 -0.00018 -0.00043 -0.00338 -0.00381 -3.12069 D37 0.10253 -0.00037 0.00066 0.00076 0.00142 0.10395 D38 -0.02514 -0.00001 0.00001 -0.00201 -0.00199 -0.02714 D39 -3.08892 -0.00019 0.00111 0.00213 0.00323 -3.08568 D40 3.09418 -0.00028 0.00022 -0.00084 -0.00062 3.09356 D41 0.04118 -0.00042 0.00102 0.00129 0.00231 0.04349 D42 0.00083 -0.00017 -0.00024 -0.00212 -0.00236 -0.00153 D43 -3.05217 -0.00031 0.00056 0.00001 0.00057 -3.05160 D44 0.02634 0.00019 0.00006 0.00479 0.00485 0.03119 D45 -3.10567 0.00001 0.00014 0.00175 0.00189 -3.10378 D46 3.09166 0.00026 -0.00100 0.00064 -0.00036 3.09130 D47 -0.04035 0.00007 -0.00093 -0.00240 -0.00332 -0.04367 D48 -0.00279 -0.00025 0.00011 -0.00350 -0.00339 -0.00618 D49 3.13917 -0.00036 0.00040 -0.00556 -0.00516 3.13401 D50 3.12919 -0.00007 0.00003 -0.00045 -0.00042 3.12877 D51 -0.01204 -0.00018 0.00032 -0.00251 -0.00219 -0.01423 D52 -0.02147 0.00007 -0.00034 -0.00064 -0.00098 -0.02245 D53 3.11102 0.00001 -0.00012 -0.00202 -0.00215 3.10887 D54 3.11976 0.00018 -0.00063 0.00142 0.00079 3.12055 D55 -0.03093 0.00012 -0.00042 0.00004 -0.00038 -0.03131 D56 0.02219 0.00014 0.00041 0.00344 0.00385 0.02603 D57 3.07495 0.00030 -0.00041 0.00127 0.00086 3.07581 D58 -3.11033 0.00019 0.00019 0.00481 0.00501 -3.10532 D59 -0.05757 0.00036 -0.00062 0.00265 0.00202 -0.05554 D60 3.09305 0.00046 -0.00091 0.00643 0.00552 3.09856 D61 0.01304 0.00037 -0.00156 0.00407 0.00250 0.01554 D62 -0.05105 0.00000 -0.00092 -0.00247 -0.00339 -0.05444 D63 -3.13106 -0.00009 -0.00157 -0.00483 -0.00640 -3.13746 D64 -3.13775 -0.00034 0.00126 -0.00129 -0.00004 -3.13779 D65 0.07427 -0.00051 0.00135 -0.00015 0.00119 0.07546 D66 0.00633 0.00012 0.00127 0.00753 0.00880 0.01513 D67 -3.06484 -0.00005 0.00136 0.00867 0.01003 -3.05481 D68 0.05486 -0.00009 -0.00007 -0.00329 -0.00336 0.05150 D69 -3.09290 -0.00007 -0.00011 -0.00129 -0.00139 -3.09430 D70 3.13514 -0.00001 0.00057 -0.00094 -0.00036 3.13478 D71 -0.01262 0.00001 0.00053 0.00107 0.00160 -0.01101 D72 -0.01344 -0.00002 0.00075 0.00417 0.00491 -0.00852 D73 3.11966 -0.00005 0.00049 0.00145 0.00194 3.12160 D74 3.13433 -0.00005 0.00079 0.00215 0.00294 3.13727 D75 -0.01575 -0.00008 0.00053 -0.00056 -0.00003 -0.01579 D76 -0.03110 0.00011 -0.00039 0.00090 0.00051 -0.03059 D77 3.10688 0.00005 -0.00066 -0.00427 -0.00493 3.10195 D78 3.11899 0.00015 -0.00013 0.00362 0.00349 3.12247 D79 -0.02622 0.00008 -0.00040 -0.00155 -0.00195 -0.02817 D80 0.03413 -0.00018 -0.00064 -0.00681 -0.00745 0.02668 D81 3.10505 0.00000 -0.00073 -0.00793 -0.00866 3.09639 D82 -3.10386 -0.00011 -0.00037 -0.00165 -0.00202 -3.10587 D83 -0.03294 0.00006 -0.00046 -0.00277 -0.00322 -0.03616 Item Value Threshold Converged? Maximum Force 0.008928 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.402922 0.001800 NO RMS Displacement 0.070668 0.001200 NO Predicted change in Energy=-4.102349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029451 -0.595645 0.092690 2 6 0 0.076923 -0.394874 1.578627 3 6 0 1.351232 0.271423 2.140619 4 6 0 1.142385 0.738523 3.586763 5 6 0 2.024362 0.289126 4.701027 6 6 0 1.425597 0.137381 6.003210 7 6 0 0.103185 -0.346781 6.187511 8 6 0 -0.439164 -0.453004 7.452208 9 6 0 0.294106 -0.049685 8.568259 10 6 0 1.583747 0.457228 8.416220 11 6 0 2.149762 0.536822 7.160184 12 1 0 3.125565 0.987254 7.042700 13 1 0 2.139526 0.797811 9.280284 14 1 0 -0.141648 -0.129842 9.556718 15 1 0 -1.435614 -0.857081 7.576027 16 1 0 -0.469928 -0.710857 5.346782 17 6 0 3.445541 0.101484 4.559835 18 6 0 4.190991 0.825963 3.599752 19 6 0 5.559354 0.674462 3.508365 20 6 0 6.214750 -0.247276 4.327777 21 6 0 5.498170 -1.010387 5.246686 22 6 0 4.133871 -0.831140 5.376508 23 1 0 3.573753 -1.453583 6.060029 24 1 0 6.006572 -1.748936 5.852845 25 1 0 7.286699 -0.377107 4.240501 26 1 0 6.123459 1.266748 2.799489 27 1 0 3.695143 1.544971 2.967008 28 1 0 1.131247 1.839897 3.655760 29 1 0 0.105406 0.483889 3.823858 30 1 0 2.132794 -0.494473 2.066518 31 1 0 1.645939 1.071555 1.462367 32 8 0 -0.835756 -0.706136 2.311404 33 1 0 -0.765444 -1.289461 -0.170210 34 1 0 -0.169682 0.370758 -0.384341 35 1 0 0.988934 -0.945153 -0.296275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500190 0.000000 3 C 2.587069 1.543907 0.000000 4 C 3.902201 2.540159 1.533992 0.000000 5 C 5.098947 3.742961 2.647472 1.490445 0.000000 6 C 6.117253 4.656087 3.865631 2.506151 1.441258 7 C 6.100345 4.609210 4.279852 3.003616 2.510963 8 C 7.375802 5.896498 5.651840 4.343121 3.766791 9 C 8.497257 7.001519 6.521899 5.114308 4.250183 10 C 8.532615 7.053316 6.282654 4.857734 3.745004 11 C 7.465097 6.026483 5.089609 3.718175 2.474779 12 H 7.771365 6.407853 5.262230 3.992288 2.680197 13 H 9.529219 8.061784 7.202313 5.780483 4.608863 14 H 9.477028 7.985483 7.575501 6.167913 5.333372 15 H 7.629882 6.202436 6.211577 5.010614 4.642289 16 H 5.279027 3.820717 3.815884 2.792476 2.763774 17 C 5.666661 4.525656 3.204312 2.580158 1.440450 18 C 5.624844 4.743516 3.240496 3.049887 2.489032 19 C 6.622676 5.909688 4.443136 4.418129 3.750613 20 C 7.504349 6.727000 5.357847 5.220133 4.241037 21 C 7.526126 6.574452 5.337394 4.978643 3.748842 22 C 6.694808 5.574320 4.407913 3.823090 2.482196 23 H 6.993373 5.782011 4.824626 4.102917 2.698988 24 H 8.380658 7.433919 6.287659 5.914634 4.619348 25 H 8.361803 7.685490 6.329286 6.278901 5.324297 26 H 6.923309 6.388434 4.919241 5.070495 4.623223 27 H 5.126523 4.333833 2.792626 2.747913 2.715783 28 H 4.454356 3.228046 2.191839 1.103590 2.072469 29 H 3.884942 2.411245 2.104880 1.093791 2.118903 30 H 2.886223 2.115316 1.096780 2.193703 2.750714 31 H 2.696035 2.150754 1.089537 2.208515 3.353255 32 O 2.384005 1.211127 2.401604 2.761634 3.857605 33 H 1.087361 2.137358 3.500943 4.676256 5.831287 34 H 1.095969 2.121380 2.949317 4.198386 5.539085 35 H 1.092730 2.156346 2.747685 4.235127 5.250580 6 7 8 9 10 6 C 0.000000 7 C 1.420265 0.000000 8 C 2.434232 1.380176 0.000000 9 C 2.809758 2.406798 1.394962 0.000000 10 C 2.439248 2.793857 2.418679 1.394005 0.000000 11 C 1.422167 2.432144 2.787037 2.402108 1.379976 12 H 2.166267 3.412591 3.866437 3.379309 2.131827 13 H 3.418345 3.875825 3.399418 2.151930 1.082356 14 H 3.892953 3.385049 2.149862 1.083216 2.149971 15 H 3.413098 2.134545 1.082368 2.151358 3.398510 16 H 2.177939 1.080665 2.121381 3.376213 3.873429 17 C 2.482901 3.744545 4.874856 5.101163 4.297038 18 C 3.728023 4.978150 6.157557 6.374835 5.489266 19 C 4.858050 6.163646 7.266863 7.338238 6.319784 20 C 5.088323 6.389033 7.353841 7.285242 6.217546 21 C 4.298320 5.516465 6.358219 6.248045 5.246193 22 C 2.943728 4.139898 5.036285 5.053883 4.171675 23 H 2.673757 3.645011 4.363809 4.360990 3.628079 24 H 4.956424 6.076843 6.766456 6.549289 5.567713 25 H 6.142016 7.442757 8.367185 8.230008 7.117331 26 H 5.797345 7.094073 8.226383 8.306206 7.267185 27 H 4.043596 5.181942 6.418833 6.744181 5.944332 28 H 2.914742 3.499748 4.704955 5.329537 4.977801 29 H 2.571487 2.505369 3.786720 4.778038 4.824519 30 H 4.049310 4.596054 5.968447 6.771355 6.444059 31 H 4.641173 5.169019 6.523047 7.319722 6.981213 32 O 4.410744 4.004367 5.162289 6.391850 6.669047 33 H 6.704300 6.485659 7.675114 8.889349 9.071736 34 H 6.587882 6.616537 7.884334 8.974459 8.973955 35 H 6.406720 6.571307 7.894344 8.936700 8.844661 11 12 13 14 15 11 C 0.000000 12 H 1.081148 0.000000 13 H 2.136129 2.452539 0.000000 14 H 3.382066 4.271167 2.478045 0.000000 15 H 3.869213 4.948773 4.292410 2.475148 0.000000 16 H 3.421682 4.322879 4.955580 4.262500 2.433817 17 C 2.937751 2.655483 4.947039 6.155508 5.817383 18 C 4.114230 3.607635 6.039681 7.427702 7.092396 19 C 4.998004 4.302637 6.710104 8.350502 8.235355 20 C 5.016121 4.293942 6.498230 8.231610 8.333730 21 C 4.155378 3.584060 5.551575 7.152571 7.316194 22 C 2.998251 2.664476 4.676576 6.020467 5.988131 23 H 2.683245 2.669119 4.182802 5.270989 5.267621 24 H 4.669990 4.147613 5.760843 7.358039 7.690962 25 H 5.978958 5.198926 7.298852 9.138032 9.350660 26 H 5.944638 5.202915 7.621833 9.319987 9.190514 27 H 4.581188 4.152918 6.544895 7.807062 7.303258 28 H 3.875095 4.021898 5.808429 6.349916 5.406566 29 H 3.913217 4.442485 5.831705 5.770908 4.272202 30 H 5.197047 5.286161 7.328607 7.836398 6.574170 31 H 5.744989 5.773778 7.838265 8.375997 7.112837 32 O 5.828287 6.398811 7.725248 7.301265 5.300837 33 H 8.097432 8.505847 10.104820 9.815648 7.787186 34 H 7.894762 8.148598 9.945844 9.953695 8.153382 35 H 7.690419 7.884157 9.801647 9.951101 8.237677 16 17 18 19 20 16 H 0.000000 17 C 4.075547 0.000000 18 C 5.209423 1.415035 0.000000 19 C 6.453768 2.429423 1.379754 0.000000 20 C 6.777773 2.800714 2.403636 1.396632 0.000000 21 C 5.976448 2.433373 2.791646 2.421615 1.392917 22 C 4.605466 1.417935 2.430250 2.790841 2.402247 23 H 4.172736 2.164545 3.410319 3.870681 3.380937 24 H 6.578659 3.413914 3.873353 3.401389 2.150384 25 H 7.842226 3.884007 3.382506 2.150707 1.083304 26 H 7.339780 3.409971 2.137556 1.082369 2.153200 27 H 5.300933 2.164036 1.078518 2.127472 3.378204 28 H 3.453934 3.032390 3.223854 4.581277 5.536236 29 H 2.019337 3.441570 4.106001 5.466389 6.173543 30 H 4.192984 2.880121 2.886267 3.897004 4.672983 31 H 4.768916 3.711322 3.332570 4.433803 5.551930 32 O 3.057347 4.902774 5.410670 6.651030 7.347513 33 H 5.555115 6.483860 6.576768 7.575749 8.369059 34 H 5.840018 6.130842 5.924161 6.933055 7.959083 35 H 5.833289 5.541856 5.345003 6.163374 7.012706 21 22 23 24 25 21 C 0.000000 22 C 1.382134 0.000000 23 H 2.135727 1.080911 0.000000 24 H 1.082292 2.139219 2.459424 0.000000 25 H 2.147623 3.381861 4.272639 2.473922 0.000000 26 H 3.400750 3.873064 4.953012 4.293134 2.476268 27 H 3.870102 3.412341 4.309622 4.951826 4.267956 28 H 5.452080 4.371632 4.753247 6.440163 6.568609 29 H 5.774011 4.513153 4.558914 6.627674 7.244714 30 H 4.658904 3.882485 4.352515 5.560225 5.594883 31 H 5.787507 5.013038 5.588496 6.800484 6.452506 32 O 6.987636 5.840178 5.835635 7.774747 8.354876 33 H 8.285740 7.414811 7.594172 9.074607 9.226254 34 H 8.108056 7.290577 7.672773 9.030045 8.806026 35 H 7.145759 6.487225 6.880581 7.977119 7.782471 26 27 28 29 30 26 H 0.000000 27 H 2.449937 0.000000 28 H 5.097439 2.671128 0.000000 29 H 6.154605 3.840091 1.708615 0.000000 30 H 4.423184 2.722342 2.996343 2.855826 0.000000 31 H 4.676984 2.585982 2.380385 2.880145 1.747704 32 O 7.249908 5.101601 3.486929 2.142303 2.986145 33 H 7.925295 6.145972 5.294182 4.455977 3.746297 34 H 7.109374 5.248542 4.491459 4.218698 3.472280 35 H 6.390588 4.916635 4.836873 4.449526 2.663516 31 32 33 34 35 31 H 0.000000 32 O 3.168573 0.000000 33 H 3.748929 2.550219 0.000000 34 H 2.682895 2.978321 1.776826 0.000000 35 H 2.755284 3.191647 1.792284 1.755497 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.887572 -0.848271 -0.371685 2 6 0 -3.431149 -1.168028 -0.206888 3 6 0 -2.547492 -0.053163 0.393008 4 6 0 -1.184953 -0.601730 0.835377 5 6 0 0.099076 -0.043378 0.324555 6 6 0 1.204884 -0.954407 0.168225 7 6 0 1.037369 -2.296666 -0.264710 8 6 0 2.122461 -3.142148 -0.377057 9 6 0 3.398713 -2.698703 -0.029989 10 6 0 3.590006 -1.395453 0.426297 11 6 0 2.518343 -0.530167 0.510867 12 1 0 2.662886 0.458852 0.922973 13 1 0 4.576041 -1.062697 0.723794 14 1 0 4.243927 -3.370893 -0.114443 15 1 0 1.980395 -4.151131 -0.742147 16 1 0 0.068828 -2.652854 -0.585484 17 6 0 0.311208 1.360456 0.081359 18 6 0 -0.408340 2.347360 0.795918 19 6 0 -0.160024 3.688855 0.589881 20 6 0 0.766774 4.085652 -0.376648 21 6 0 1.452432 3.135670 -1.130057 22 6 0 1.243226 1.789425 -0.897349 23 1 0 1.744705 1.054687 -1.511390 24 1 0 2.142079 3.450051 -1.902656 25 1 0 0.945760 5.140102 -0.548832 26 1 0 -0.686022 4.432769 1.174210 27 1 0 -1.121214 2.051116 1.549080 28 1 0 -1.085278 -0.591828 1.934412 29 1 0 -1.222670 -1.673175 0.618670 30 1 0 -2.448871 0.695120 -0.402777 31 1 0 -3.104386 0.429614 1.195433 32 8 0 -2.959951 -2.245468 -0.496586 33 1 0 -5.362958 -1.575282 -1.025762 34 1 0 -5.367648 -0.887976 0.612743 35 1 0 -5.035755 0.165450 -0.751775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4150069 0.3563447 0.2048504 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1202.6645447036 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.37D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.18D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999900 0.001764 0.001067 0.013969 Ang= 1.62 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) = -733.224022101 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0044 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 0.001598766 -0.000507828 -0.001810300 2 6 -0.001934210 0.003925351 0.003473587 3 6 0.001700890 -0.006943155 -0.000346519 4 6 -0.005697199 0.002741731 -0.002415801 5 6 0.001012078 -0.000639158 0.005426785 6 6 -0.000306193 -0.000263707 0.002598657 7 6 0.000476012 -0.000024132 -0.002337633 8 6 0.000025166 -0.000491118 -0.000116221 9 6 0.000379516 -0.000060802 0.000346319 10 6 -0.000173970 -0.000100130 0.000800637 11 6 0.000640901 0.000432407 -0.001864375 12 1 0.000415398 -0.000677307 0.000338392 13 1 -0.000006633 0.000173290 0.000042903 14 1 -0.000116893 0.000414048 0.000028741 15 1 0.000053650 -0.000198351 -0.000132953 16 1 0.000019736 0.000770109 -0.002285094 17 6 -0.003041691 0.000133251 -0.002663913 18 6 -0.000018132 -0.000057858 -0.000727816 19 6 -0.000431873 0.000074039 -0.000195907 20 6 0.000726144 -0.000151907 0.000058268 21 6 -0.000018579 -0.000148559 0.000041022 22 6 -0.000821857 -0.000639871 0.000014670 23 1 0.000022932 0.000137338 0.000483136 24 1 -0.000047638 0.000049037 0.000204199 25 1 -0.000014485 -0.000060367 -0.000165272 26 1 -0.000024504 0.000025986 -0.000020772 27 1 -0.001223500 0.001731908 -0.001133766 28 1 0.002591534 -0.000954803 -0.001209960 29 1 0.001169683 -0.000448972 0.004207711 30 1 0.000427588 0.001843879 -0.000125912 31 1 0.001227079 0.001536196 0.000398310 32 8 0.002221435 -0.000566629 -0.000926882 33 1 -0.000193486 -0.000160593 -0.000182715 34 1 -0.000361892 -0.000365930 0.000273167 35 1 -0.000275776 -0.000527394 -0.000074692 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943155 RMS 0.001566775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008775225 RMS 0.001628761 Search for a local minimum. Step number 18 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -6.63D-04 DEPred=-4.10D-04 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 6.0000D-01 1.3919D+00 Trust test= 1.62D+00 RLast= 4.64D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00230 0.00578 0.00685 0.01317 Eigenvalues --- 0.01515 0.01588 0.01637 0.01897 0.01956 Eigenvalues --- 0.01998 0.02046 0.02107 0.02151 0.02184 Eigenvalues --- 0.02194 0.02225 0.02234 0.02242 0.02267 Eigenvalues --- 0.02276 0.02292 0.02316 0.02538 0.03036 Eigenvalues --- 0.03206 0.03755 0.04765 0.05069 0.05806 Eigenvalues --- 0.07170 0.07506 0.09090 0.10894 0.12704 Eigenvalues --- 0.13804 0.15475 0.15897 0.15960 0.15982 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16002 Eigenvalues --- 0.16003 0.16055 0.16106 0.16439 0.21067 Eigenvalues --- 0.21895 0.21981 0.22019 0.22045 0.22623 Eigenvalues --- 0.23392 0.23928 0.24818 0.24931 0.25312 Eigenvalues --- 0.25657 0.28200 0.28987 0.29790 0.31398 Eigenvalues --- 0.31943 0.33287 0.34257 0.34379 0.34435 Eigenvalues --- 0.34486 0.34883 0.35087 0.35222 0.35275 Eigenvalues --- 0.35576 0.35581 0.35602 0.35611 0.35673 Eigenvalues --- 0.35677 0.36290 0.37178 0.38022 0.38685 Eigenvalues --- 0.40141 0.40517 0.41832 0.44709 0.44978 Eigenvalues --- 0.45401 0.45503 0.47557 0.47724 0.48993 Eigenvalues --- 0.49242 0.81467 1.00135 4.35144 RFO step: Lambda=-3.44018700D-03 EMin= 1.94855631D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19590101 RMS(Int)= 0.01842056 Iteration 2 RMS(Cart)= 0.03723865 RMS(Int)= 0.00078725 Iteration 3 RMS(Cart)= 0.00066207 RMS(Int)= 0.00066291 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00066291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83495 0.00196 0.00107 0.01463 0.01570 2.85065 R2 2.05481 0.00029 0.00029 0.00190 0.00219 2.05701 R3 2.07108 -0.00038 0.00160 -0.00101 0.00059 2.07167 R4 2.06496 -0.00005 -0.00185 -0.00209 -0.00394 2.06102 R5 2.91756 -0.00192 -0.00010 -0.01987 -0.01998 2.89758 R6 2.28870 -0.00209 -0.00062 -0.00481 -0.00543 2.28327 R7 2.89882 0.00050 0.00575 0.00162 0.00737 2.90620 R8 2.07261 -0.00097 -0.00065 -0.00859 -0.00924 2.06338 R9 2.05893 0.00121 0.00234 0.01218 0.01452 2.07345 R10 2.81653 -0.00253 0.00135 0.01023 0.01158 2.82811 R11 2.08548 -0.00105 0.00341 -0.01016 -0.00675 2.07873 R12 2.06697 -0.00009 -0.01138 -0.00878 -0.02016 2.04681 R13 2.72358 -0.00291 0.00371 0.00269 0.00640 2.72998 R14 2.72206 -0.00457 -0.00668 -0.01677 -0.02345 2.69861 R15 2.68391 -0.00224 -0.00061 -0.00508 -0.00569 2.67822 R16 2.68751 -0.00091 0.00057 -0.00592 -0.00533 2.68217 R17 2.60815 0.00003 0.00168 0.00095 0.00261 2.61077 R18 2.04216 0.00151 0.00065 0.00356 0.00421 2.04637 R19 2.63610 0.00131 -0.00238 0.00145 -0.00094 2.63515 R20 2.04538 0.00001 -0.00005 -0.00002 -0.00007 2.04531 R21 2.63429 0.00075 0.00110 0.00092 0.00202 2.63630 R22 2.04698 0.00004 0.00007 0.00049 0.00057 2.04755 R23 2.60778 0.00082 -0.00186 0.00109 -0.00075 2.60703 R24 2.04536 0.00009 0.00008 0.00041 0.00048 2.04584 R25 2.04307 0.00006 -0.00078 -0.00217 -0.00296 2.04012 R26 2.67403 0.00087 0.00161 0.00246 0.00415 2.67818 R27 2.67951 -0.00009 0.00030 -0.00074 -0.00037 2.67913 R28 2.60736 -0.00009 -0.00187 -0.00118 -0.00304 2.60432 R29 2.03810 0.00238 -0.00120 0.00111 -0.00009 2.03801 R30 2.63925 0.00092 0.00055 0.00071 0.00119 2.64045 R31 2.04538 0.00001 -0.00013 0.00005 -0.00008 2.04530 R32 2.63223 0.00089 -0.00011 0.00039 0.00020 2.63243 R33 2.04715 0.00001 0.00026 0.00041 0.00067 2.04782 R34 2.61186 0.00031 -0.00168 -0.00167 -0.00336 2.60849 R35 2.04524 0.00006 -0.00015 0.00012 -0.00004 2.04520 R36 2.04263 0.00021 -0.00138 -0.00132 -0.00270 2.03992 A1 1.92624 -0.00003 0.00025 -0.00374 -0.00356 1.92268 A2 1.89533 -0.00012 -0.00915 0.00548 -0.00375 1.89158 A3 1.94722 0.00035 0.01043 0.00187 0.01225 1.95947 A4 1.90136 -0.00017 -0.00916 -0.01046 -0.01973 1.88163 A5 1.93023 -0.00033 0.00551 -0.00363 0.00183 1.93206 A6 1.86152 0.00032 0.00142 0.01078 0.01216 1.87368 A7 2.03133 0.00017 -0.00669 -0.00105 -0.00786 2.02347 A8 2.14248 0.00019 -0.00029 0.00326 0.00285 2.14532 A9 2.10908 -0.00034 0.00649 -0.00201 0.00435 2.11343 A10 1.94142 0.00009 0.01407 0.00503 0.01869 1.96012 A11 1.83610 0.00059 0.00229 0.02290 0.02454 1.86064 A12 1.88977 0.00102 -0.00776 0.00558 -0.00206 1.88771 A13 1.95341 -0.00014 0.00308 0.01065 0.01297 1.96639 A14 1.98239 -0.00117 -0.00794 -0.03625 -0.04413 1.93826 A15 1.85253 -0.00025 -0.00399 -0.00395 -0.00796 1.84456 A16 2.13225 -0.00724 -0.01663 -0.03189 -0.05045 2.08179 A17 1.94357 0.00078 -0.00324 -0.02767 -0.03544 1.90813 A18 1.83645 0.00592 0.03373 0.08514 0.11942 1.95587 A19 1.83397 0.00292 -0.03011 -0.00322 -0.03771 1.79626 A20 1.90580 -0.00125 0.01619 -0.04916 -0.03173 1.87407 A21 1.78156 -0.00018 0.00595 0.03779 0.04339 1.82496 A22 2.05033 0.00017 0.00187 0.00764 0.00754 2.05788 A23 2.15296 -0.00878 -0.00487 -0.02373 -0.03052 2.12244 A24 2.07686 0.00869 0.00253 0.02502 0.02554 2.10240 A25 2.14118 -0.00734 -0.00141 -0.02801 -0.02941 2.11177 A26 2.08738 0.00428 -0.00001 0.01180 0.01180 2.09918 A27 2.05363 0.00306 0.00158 0.01599 0.01754 2.07117 A28 2.10718 -0.00110 -0.00167 -0.00837 -0.01010 2.09707 A29 2.10330 -0.00107 -0.00136 -0.00736 -0.00870 2.09459 A30 2.06980 0.00218 0.00231 0.01680 0.01913 2.08893 A31 2.09937 -0.00039 0.00032 -0.00231 -0.00212 2.09725 A32 2.08900 0.00004 -0.00111 0.00043 -0.00070 2.08830 A33 2.09479 0.00035 0.00083 0.00196 0.00276 2.09755 A34 2.09923 0.00042 0.00028 0.00460 0.00477 2.10400 A35 2.09118 -0.00014 0.00030 -0.00137 -0.00110 2.09009 A36 2.09277 -0.00028 -0.00058 -0.00324 -0.00384 2.08893 A37 2.09405 -0.00033 0.00038 -0.00062 -0.00029 2.09376 A38 2.09717 0.00018 -0.00021 -0.00024 -0.00047 2.09670 A39 2.09192 0.00015 -0.00019 0.00076 0.00056 2.09248 A40 2.11228 -0.00167 -0.00117 -0.00964 -0.01083 2.10145 A41 2.08082 0.00112 -0.00054 0.00851 0.00797 2.08879 A42 2.08648 0.00056 0.00125 0.00224 0.00348 2.08997 A43 2.11714 -0.00302 -0.00114 0.01399 0.01206 2.12920 A44 2.10386 0.00157 0.00238 -0.01557 -0.01390 2.08996 A45 2.06212 0.00145 -0.00134 0.00110 -0.00071 2.06142 A46 2.10735 -0.00089 0.00126 -0.00213 -0.00074 2.10662 A47 2.09114 0.00025 -0.00045 0.00234 0.00181 2.09294 A48 2.08323 0.00065 -0.00049 -0.00029 -0.00085 2.08238 A49 2.09324 0.00005 -0.00107 0.00212 0.00100 2.09425 A50 2.09459 -0.00007 0.00157 0.00019 0.00175 2.09633 A51 2.09535 0.00001 -0.00048 -0.00228 -0.00277 2.09258 A52 2.10273 0.00018 0.00077 -0.00118 -0.00054 2.10220 A53 2.08999 -0.00017 -0.00071 -0.00121 -0.00189 2.08810 A54 2.09041 -0.00001 -0.00012 0.00232 0.00223 2.09264 A55 2.09292 0.00009 -0.00006 0.00088 0.00067 2.09359 A56 2.09632 0.00008 -0.00014 0.00148 0.00127 2.09759 A57 2.09391 -0.00017 0.00014 -0.00247 -0.00241 2.09150 A58 2.10643 -0.00088 0.00064 0.00004 0.00077 2.10720 A59 2.08451 0.00055 0.00030 0.00240 0.00265 2.08716 A60 2.09003 0.00034 -0.00109 -0.00227 -0.00339 2.08664 D1 2.88392 -0.00043 -0.07268 0.01655 -0.05618 2.82774 D2 -0.28383 0.00058 -0.10181 0.02507 -0.07675 -0.36058 D3 -1.31618 -0.00073 -0.08941 0.00493 -0.08447 -1.40066 D4 1.79926 0.00028 -0.11854 0.01345 -0.10504 1.69421 D5 0.73056 -0.00022 -0.08722 0.02258 -0.06466 0.66589 D6 -2.43719 0.00079 -0.11636 0.03110 -0.08523 -2.52242 D7 2.89263 0.00038 0.07401 0.08517 0.15894 3.05157 D8 -1.27215 0.00064 0.08686 0.11504 0.20210 -1.07004 D9 0.70269 0.00108 0.08000 0.12386 0.20384 0.90652 D10 -0.22334 -0.00061 0.10259 0.07673 0.17912 -0.04422 D11 1.89506 -0.00036 0.11544 0.10661 0.22229 2.11735 D12 -2.41329 0.00008 0.10858 0.11542 0.22402 -2.18927 D13 2.15869 -0.00012 -0.17275 -0.00171 -0.17534 1.98335 D14 -1.93993 -0.00161 -0.23766 -0.06483 -0.30179 -2.24172 D15 -0.02306 0.00155 -0.21499 0.01072 -0.20374 -0.22680 D16 0.11033 -0.00084 -0.18671 -0.04065 -0.22843 -0.11810 D17 2.29490 -0.00232 -0.25162 -0.10377 -0.35488 1.94002 D18 -2.07142 0.00084 -0.22894 -0.02822 -0.25683 -2.32825 D19 -1.98716 0.00043 -0.17805 -0.01728 -0.19636 -2.18352 D20 0.19741 -0.00105 -0.24296 -0.08040 -0.32281 -0.12540 D21 2.11428 0.00211 -0.22028 -0.00485 -0.22477 1.88951 D22 -2.56754 0.00016 0.17843 -0.05209 0.12656 -2.44098 D23 0.65867 -0.00146 0.18508 -0.17764 0.00913 0.66779 D24 1.48240 0.00212 0.22871 0.01768 0.24462 1.72702 D25 -1.57458 0.00050 0.23536 -0.10787 0.12719 -1.44739 D26 -0.41752 0.00150 0.22909 -0.00382 0.22462 -0.19290 D27 2.80868 -0.00013 0.23574 -0.12937 0.10720 2.91588 D28 0.63701 -0.00127 0.05268 -0.13735 -0.08589 0.55111 D29 -2.45565 -0.00135 0.04894 -0.13236 -0.08465 -2.54030 D30 -2.58538 -0.00057 0.04597 -0.01988 0.02732 -2.55806 D31 0.60515 -0.00065 0.04223 -0.01489 0.02856 0.63371 D32 0.47230 0.00011 -0.09461 0.03548 -0.05925 0.41305 D33 -2.65761 0.00045 -0.07637 0.08459 0.00808 -2.64954 D34 -2.58347 -0.00113 -0.08783 -0.09104 -0.17872 -2.76219 D35 0.56981 -0.00080 -0.06959 -0.04192 -0.11140 0.45841 D36 -3.12069 -0.00021 -0.00762 -0.00014 -0.00777 -3.12846 D37 0.10395 -0.00060 0.00283 -0.01616 -0.01333 0.09062 D38 -0.02714 -0.00009 -0.00399 -0.00513 -0.00912 -0.03625 D39 -3.08568 -0.00048 0.00647 -0.02114 -0.01467 -3.10036 D40 3.09356 -0.00026 -0.00125 -0.01295 -0.01419 3.07937 D41 0.04349 -0.00048 0.00461 -0.02716 -0.02257 0.02092 D42 -0.00153 -0.00004 -0.00472 -0.00697 -0.01167 -0.01320 D43 -3.05160 -0.00026 0.00114 -0.02118 -0.02005 -3.07165 D44 0.03119 0.00018 0.00970 0.01795 0.02760 0.05878 D45 -3.10378 -0.00001 0.00377 0.00355 0.00727 -3.09651 D46 3.09130 0.00041 -0.00072 0.03256 0.03184 3.12314 D47 -0.04367 0.00022 -0.00665 0.01816 0.01152 -0.03216 D48 -0.00618 -0.00019 -0.00678 -0.01914 -0.02598 -0.03216 D49 3.13401 -0.00032 -0.01031 -0.03406 -0.04445 3.08956 D50 3.12877 -0.00000 -0.00085 -0.00469 -0.00556 3.12320 D51 -0.01423 -0.00013 -0.00438 -0.01962 -0.02403 -0.03826 D52 -0.02245 0.00005 -0.00196 0.00687 0.00486 -0.01759 D53 3.10887 0.00002 -0.00429 -0.00423 -0.00854 3.10033 D54 3.12055 0.00017 0.00158 0.02180 0.02331 -3.13932 D55 -0.03131 0.00014 -0.00076 0.01071 0.00991 -0.02140 D56 0.02603 0.00006 0.00769 0.00611 0.01378 0.03981 D57 3.07581 0.00031 0.00172 0.02068 0.02240 3.09821 D58 -3.10532 0.00009 0.01002 0.01717 0.02715 -3.07817 D59 -0.05554 0.00034 0.00405 0.03175 0.03577 -0.01977 D60 3.09856 0.00041 0.01103 0.05613 0.06761 -3.11702 D61 0.01554 0.00036 0.00501 0.05769 0.06307 0.07862 D62 -0.05444 0.00008 -0.00678 0.00804 0.00125 -0.05319 D63 -3.13746 0.00003 -0.01280 0.00961 -0.00329 -3.14075 D64 -3.13779 -0.00035 -0.00007 -0.04032 -0.03992 3.10548 D65 0.07546 -0.00050 0.00239 -0.04306 -0.04028 0.03518 D66 0.01513 0.00001 0.01760 0.00719 0.02473 0.03986 D67 -3.05481 -0.00015 0.02006 0.00445 0.02436 -3.03045 D68 0.05150 -0.00009 -0.00672 -0.01224 -0.01885 0.03264 D69 -3.09430 -0.00008 -0.00279 -0.00448 -0.00724 -3.10153 D70 3.13478 -0.00006 -0.00072 -0.01371 -0.01426 3.12052 D71 -0.01101 -0.00004 0.00321 -0.00595 -0.00264 -0.01365 D72 -0.00852 -0.00006 0.00983 0.00125 0.01104 0.00252 D73 3.12160 -0.00003 0.00388 -0.00547 -0.00163 3.11998 D74 3.13727 -0.00007 0.00588 -0.00652 -0.00056 3.13671 D75 -0.01579 -0.00005 -0.00006 -0.01324 -0.01323 -0.02902 D76 -0.03059 0.00012 0.00102 0.01379 0.01477 -0.01582 D77 3.10195 0.00013 -0.00986 -0.00051 -0.01035 3.09160 D78 3.12247 0.00009 0.00697 0.02053 0.02750 -3.13321 D79 -0.02817 0.00011 -0.00391 0.00624 0.00238 -0.02580 D80 0.02668 -0.00010 -0.01490 -0.01795 -0.03277 -0.00609 D81 3.09639 0.00006 -0.01731 -0.01501 -0.03215 3.06424 D82 -3.10587 -0.00011 -0.00404 -0.00370 -0.00775 -3.11362 D83 -0.03616 0.00005 -0.00645 -0.00076 -0.00714 -0.04330 Item Value Threshold Converged? Maximum Force 0.008775 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.746277 0.001800 NO RMS Displacement 0.216950 0.001200 NO Predicted change in Energy=-3.378454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243961 -0.853520 0.293121 2 6 0 0.174609 -0.392091 1.727638 3 6 0 1.358252 0.449522 2.219364 4 6 0 1.144108 0.980146 3.646845 5 6 0 2.024324 0.485210 4.751376 6 6 0 1.414477 0.216505 6.033124 7 6 0 0.073705 -0.233813 6.123388 8 6 0 -0.497140 -0.470626 7.359010 9 6 0 0.218866 -0.201160 8.524879 10 6 0 1.529277 0.272832 8.458695 11 6 0 2.133673 0.458673 7.232560 12 1 0 3.133276 0.863562 7.183981 13 1 0 2.065736 0.516108 9.367033 14 1 0 -0.252197 -0.343461 9.490207 15 1 0 -1.507493 -0.854318 7.417380 16 1 0 -0.482815 -0.461970 5.222898 17 6 0 3.416791 0.242996 4.547233 18 6 0 4.146993 0.883529 3.515211 19 6 0 5.483761 0.608273 3.323960 20 6 0 6.123527 -0.339586 4.126836 21 6 0 5.418414 -1.013859 5.121163 22 6 0 4.083163 -0.733167 5.330196 23 1 0 3.524732 -1.309022 6.052569 24 1 0 5.906069 -1.780130 5.709668 25 1 0 7.169738 -0.566200 3.958294 26 1 0 6.041291 1.130188 2.557021 27 1 0 3.668955 1.631201 2.902379 28 1 0 1.318262 2.066193 3.661505 29 1 0 0.118170 0.864406 3.974282 30 1 0 2.246049 -0.180275 2.133349 31 1 0 1.509451 1.273704 1.511016 32 8 0 -0.770255 -0.619450 2.445568 33 1 0 -0.446111 -1.679581 0.130950 34 1 0 -0.068274 -0.024155 -0.352239 35 1 0 1.255878 -1.132790 -0.002754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508498 0.000000 3 C 2.578755 1.533335 0.000000 4 C 3.926838 2.550748 1.537895 0.000000 5 C 4.983766 3.651588 2.618398 1.496573 0.000000 6 C 5.955055 4.521600 3.821285 2.520035 1.444643 7 C 5.865580 4.399755 4.166342 2.958501 2.490849 8 C 7.114957 5.671839 5.541219 4.310291 3.751154 9 C 8.257605 6.800066 6.440583 5.103605 4.239117 10 C 8.342499 6.898143 6.244174 4.878786 3.746250 11 C 7.310860 5.904735 5.072819 3.756132 2.483735 12 H 7.666841 6.332618 5.288625 4.059768 2.700091 13 H 9.355780 7.922219 7.182906 5.812512 4.615947 14 H 9.224572 7.774446 7.489160 6.151950 5.322195 15 H 7.336392 5.951158 6.077159 4.961167 4.623380 16 H 4.998421 3.557237 3.638895 2.685241 2.721255 17 C 5.419102 4.343408 3.114355 2.553268 1.428043 18 C 5.350968 4.538993 3.105585 3.007322 2.488471 19 C 6.227225 5.633478 4.273776 4.367509 3.744378 20 C 7.037812 6.414713 5.193167 5.173655 4.227743 21 C 7.078888 6.276950 5.200657 4.941596 3.728780 22 C 6.334514 5.326495 4.301298 3.795677 2.461361 23 H 6.643957 5.546991 4.741262 4.085973 2.676490 24 H 7.890313 7.115676 6.151114 5.877979 4.595436 25 H 7.841072 7.344247 6.150523 6.228676 5.311283 26 H 6.532180 6.117448 4.744278 5.019226 4.622468 27 H 4.971182 4.205257 2.683696 2.711634 2.727067 28 H 4.585287 3.330307 2.166794 1.100019 2.045935 29 H 4.064239 2.574758 2.188531 1.083125 2.093104 30 H 2.801438 2.121399 1.091891 2.202617 2.710368 31 H 2.758590 2.145601 1.097222 2.186645 3.374426 32 O 2.390909 1.208256 2.392574 2.768855 3.787703 33 H 1.088521 2.142974 3.485725 4.686626 5.669013 34 H 1.096279 2.126090 2.978673 4.297809 5.539432 35 H 1.090646 2.170723 2.729836 4.218598 5.080373 6 7 8 9 10 6 C 0.000000 7 C 1.417252 0.000000 8 C 2.425778 1.381559 0.000000 9 C 2.795134 2.406097 1.394463 0.000000 10 C 2.428940 2.798042 2.422478 1.395072 0.000000 11 C 1.419344 2.439932 2.792984 2.402489 1.379578 12 H 2.167355 3.419074 3.871771 3.380152 2.132292 13 H 3.410111 3.879666 3.402078 2.152818 1.082613 14 H 3.878503 3.384333 2.148993 1.083516 2.148833 15 H 3.405985 2.135329 1.082331 2.152554 3.402467 16 H 2.171752 1.082890 2.136177 3.385773 3.880571 17 C 2.493559 3.726639 4.871776 5.123053 4.343171 18 C 3.775110 4.964144 6.178713 6.457826 5.627026 19 C 4.904297 6.149359 7.294986 7.444721 6.489681 20 C 5.110609 6.371637 7.368674 7.363897 6.344068 21 C 4.286838 5.493528 6.347979 6.267461 5.283946 22 C 2.918539 4.117556 5.016392 5.042007 4.161956 23 H 2.603995 3.615340 4.311050 4.274159 3.503363 24 H 4.926010 6.048035 6.740639 6.539331 5.561305 25 H 6.167704 7.426426 8.387789 8.324757 7.264460 26 H 5.858798 7.084600 8.268783 8.443249 7.478173 27 H 4.109209 5.174843 6.452564 6.846398 6.107048 28 H 3.009183 3.591632 4.837632 5.477406 5.125788 29 H 2.517740 2.413859 3.690162 4.674773 4.738263 30 H 4.007142 4.543386 5.909054 6.705339 6.381933 31 H 4.645013 5.060430 6.424027 7.282521 7.019429 32 O 4.282806 3.793065 4.923277 6.173440 6.499363 33 H 6.472448 6.186256 7.328644 8.549033 8.778691 34 H 6.559674 6.480575 7.736060 8.883525 8.959516 35 H 6.186887 6.303595 7.596519 8.640826 8.581762 11 12 13 14 15 11 C 0.000000 12 H 1.079584 0.000000 13 H 2.136326 2.454808 0.000000 14 H 3.381237 4.270481 2.475246 0.000000 15 H 3.875073 4.954021 4.295019 2.476561 0.000000 16 H 3.425249 4.321920 4.962419 4.275179 2.453498 17 C 2.983939 2.723586 5.013025 6.183721 5.804345 18 C 4.248841 3.806297 6.221773 7.520569 7.086625 19 C 5.150013 4.526556 6.943351 8.475235 8.232430 20 C 5.118758 4.442443 6.682631 8.331604 8.326170 21 C 4.173234 3.605798 5.622159 7.189841 7.298374 22 C 2.973212 2.624566 4.682602 6.021039 5.968790 23 H 2.540113 2.480615 4.055299 5.197582 5.233809 24 H 4.643535 4.105007 5.779030 7.367546 7.663832 25 H 6.093697 5.361184 7.515097 9.259416 9.345728 26 H 6.130341 5.471416 7.909386 9.478855 9.194862 27 H 4.741559 4.382731 6.753184 7.916704 7.304701 28 H 4.000181 4.141067 5.959408 6.499734 5.533613 29 H 3.852693 4.403752 5.744222 5.658758 4.177525 30 H 5.140315 5.233130 7.269364 7.771179 6.516471 31 H 5.812916 5.915028 7.912042 8.329833 6.965311 32 O 5.701793 6.315808 7.565648 7.069052 5.031660 33 H 7.852406 8.308118 9.820166 9.456136 7.409429 34 H 7.912703 8.236053 9.965448 9.849342 7.945281 35 H 7.460098 7.691502 9.548176 9.644358 7.922888 16 17 18 19 20 16 H 0.000000 17 C 4.020003 0.000000 18 C 5.114850 1.417232 0.000000 19 C 6.352276 2.429442 1.378148 0.000000 20 C 6.697767 2.800457 2.403494 1.397264 0.000000 21 C 5.927852 2.432196 2.792074 2.421884 1.393024 22 C 4.575283 1.417737 2.431451 2.790362 2.401264 23 H 4.179268 2.164821 3.410671 3.867702 3.376683 24 H 6.541584 3.411861 3.873637 3.402119 2.151235 25 H 7.757038 3.884103 3.381571 2.150415 1.083659 26 H 7.225360 3.411166 2.137131 1.082326 2.152049 27 H 5.196476 2.167081 1.078469 2.125472 3.377605 28 H 3.474685 2.917599 3.069498 4.426155 5.393967 29 H 1.918202 3.405190 4.054939 5.410923 6.126760 30 H 4.131751 2.715995 2.579692 3.538664 4.362821 31 H 4.556288 3.730806 3.335515 4.418677 5.543908 32 O 2.796603 4.763629 5.251896 6.433630 7.101353 33 H 5.235634 6.174291 6.254548 7.112874 7.805309 34 H 5.607645 6.018461 5.792196 6.688760 7.648530 35 H 5.548017 5.221563 4.979977 5.654496 6.432472 21 22 23 24 25 21 C 0.000000 22 C 1.380354 0.000000 23 H 2.130884 1.079480 0.000000 24 H 1.082273 2.136145 2.451589 0.000000 25 H 2.149371 3.381854 4.268939 2.477457 0.000000 26 H 3.399961 3.872577 4.949916 4.292716 2.472789 27 H 3.870394 3.414103 4.311543 4.952042 4.266029 28 H 5.331845 4.273831 4.688046 6.327491 6.423188 29 H 5.738972 4.484630 4.543977 6.595825 7.195241 30 H 4.436867 3.728338 4.274270 5.361467 5.265175 31 H 5.791899 5.023710 5.599779 6.803295 6.435313 32 O 6.753813 5.647094 5.650918 7.521624 8.082985 33 H 7.729040 6.960042 7.139361 8.454726 8.595890 34 H 7.812899 7.072991 7.455343 8.690393 8.441761 35 H 6.602680 6.049264 6.468825 7.394261 7.140355 26 27 28 29 30 26 H 0.000000 27 H 2.449135 0.000000 28 H 4.939939 2.508236 0.000000 29 H 6.096116 3.787483 1.726946 0.000000 30 H 4.037409 2.428480 2.871005 3.001377 0.000000 31 H 4.653203 2.593676 2.299825 2.858473 1.744686 32 O 7.033549 4.998069 3.612905 2.308267 3.064057 33 H 7.474424 5.964552 5.441384 4.643435 3.674949 34 H 6.864626 5.224905 4.733094 4.420757 3.399796 35 H 5.879941 4.679999 4.864584 4.593473 2.539816 31 32 33 34 35 31 H 0.000000 32 O 3.107166 0.000000 33 H 3.801408 2.566398 0.000000 34 H 2.765027 2.945314 1.765409 0.000000 35 H 2.854298 3.219163 1.792659 1.761985 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.168580 -2.161149 -0.681291 2 6 0 -2.726321 -2.101157 -0.243276 3 6 0 -2.315235 -0.849546 0.541323 4 6 0 -0.867764 -0.931478 1.054388 5 6 0 0.157905 0.009674 0.504871 6 6 0 1.478873 -0.510640 0.237831 7 6 0 1.665920 -1.857987 -0.160006 8 6 0 2.938360 -2.341667 -0.395918 9 6 0 4.049202 -1.527834 -0.176296 10 6 0 3.888859 -0.207908 0.245975 11 6 0 2.622526 0.307819 0.429451 12 1 0 2.502757 1.316615 0.794810 13 1 0 4.756474 0.406227 0.451240 14 1 0 5.045868 -1.928941 -0.316931 15 1 0 3.069035 -3.359546 -0.739846 16 1 0 0.807906 -2.490879 -0.349505 17 6 0 -0.156923 1.371189 0.210817 18 6 0 -1.232746 2.045908 0.840028 19 6 0 -1.530901 3.351560 0.514962 20 6 0 -0.794055 4.011336 -0.472003 21 6 0 0.241750 3.357326 -1.135249 22 6 0 0.557595 2.054774 -0.805132 23 1 0 1.312400 1.530094 -1.371045 24 1 0 0.779349 3.856625 -1.930864 25 1 0 -1.046372 5.031285 -0.737251 26 1 0 -2.330862 3.869696 1.027823 27 1 0 -1.795616 1.553555 1.617114 28 1 0 -0.850539 -0.712016 2.132155 29 1 0 -0.463684 -1.933180 0.973948 30 1 0 -2.478996 0.002274 -0.121860 31 1 0 -3.020874 -0.719220 1.371373 32 8 0 -1.940888 -2.996751 -0.445481 33 1 0 -4.289091 -2.895147 -1.476024 34 1 0 -4.775495 -2.487451 0.171357 35 1 0 -4.545961 -1.187304 -0.995486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4216234 0.3700438 0.2129950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1211.1461555948 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.03D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.87D-07 NBFU= 586 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.986114 -0.000848 -0.000430 -0.166068 Ang= -19.12 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) = -733.224592755 A.U. after 15 cycles NFock= 15 Conv=0.68D-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 -0.002188008 -0.000093306 0.000268331 2 6 -0.000437953 0.004733739 -0.002849527 3 6 -0.003689741 -0.001627007 -0.000349297 4 6 0.010435721 0.005826043 0.004518307 5 6 -0.007318001 -0.010995933 0.002484990 6 6 0.002823819 0.005181234 -0.004364544 7 6 0.000207227 -0.001234900 0.000591267 8 6 -0.000895906 0.000173575 -0.001735217 9 6 -0.000012401 0.000572615 0.001087147 10 6 0.000076178 0.000391054 0.001165351 11 6 -0.002102515 0.000369855 -0.000133121 12 1 0.000789799 0.000843123 -0.000023260 13 1 0.000022492 -0.000624557 0.000048652 14 1 0.000200006 -0.000567056 -0.000119813 15 1 -0.000056121 0.000010594 0.000219692 16 1 -0.000338370 -0.000213138 0.000731178 17 6 0.002468469 -0.001363992 -0.000497370 18 6 0.000961448 0.001501804 0.002277843 19 6 0.000580089 0.000896300 0.000382982 20 6 0.000628299 -0.000805364 -0.000121746 21 6 0.001449081 -0.001517815 -0.001112282 22 6 0.001533763 0.000188714 -0.000041793 23 1 0.000038902 -0.000276642 0.000390591 24 1 0.000348695 0.000171215 0.000187610 25 1 -0.000133640 0.000216931 0.000385110 26 1 -0.000197214 -0.000044374 -0.000280984 27 1 -0.000522043 0.001965421 -0.000553691 28 1 -0.001123870 0.001832127 -0.000850328 29 1 -0.003952621 0.000407641 -0.006050927 30 1 0.000365840 0.000544582 0.000519315 31 1 -0.000787723 -0.002575705 0.000989600 32 8 -0.000665834 -0.003054327 0.001932575 33 1 0.000436887 -0.000379694 0.000376194 34 1 0.000674563 -0.000059892 0.000526382 35 1 0.000380682 -0.000392866 0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.010995933 RMS 0.002349851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008421074 RMS 0.001611416 Search for a local minimum. Step number 19 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -5.71D-04 DEPred=-3.38D-03 R= 1.69D-01 Trust test= 1.69D-01 RLast= 1.08D+00 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00359 0.00654 0.00735 0.01407 Eigenvalues --- 0.01565 0.01629 0.01759 0.01939 0.01955 Eigenvalues --- 0.02038 0.02059 0.02130 0.02179 0.02194 Eigenvalues --- 0.02223 0.02234 0.02242 0.02267 0.02279 Eigenvalues --- 0.02292 0.02309 0.02361 0.02621 0.03184 Eigenvalues --- 0.03633 0.03854 0.05024 0.05297 0.05446 Eigenvalues --- 0.07072 0.07565 0.09231 0.12130 0.13349 Eigenvalues --- 0.13706 0.15499 0.15909 0.15964 0.15986 Eigenvalues --- 0.15993 0.15995 0.15997 0.15999 0.16001 Eigenvalues --- 0.16010 0.16057 0.16116 0.16433 0.21308 Eigenvalues --- 0.21886 0.21986 0.22015 0.22068 0.22878 Eigenvalues --- 0.23402 0.23940 0.24881 0.25043 0.25336 Eigenvalues --- 0.25586 0.28190 0.28772 0.29865 0.31466 Eigenvalues --- 0.31665 0.33486 0.34219 0.34380 0.34425 Eigenvalues --- 0.34559 0.34882 0.35086 0.35214 0.35273 Eigenvalues --- 0.35575 0.35582 0.35602 0.35611 0.35673 Eigenvalues --- 0.35677 0.36321 0.37194 0.38023 0.38671 Eigenvalues --- 0.40148 0.40476 0.42946 0.44724 0.44992 Eigenvalues --- 0.45395 0.45500 0.47584 0.47740 0.48987 Eigenvalues --- 0.49361 0.77257 1.00138 4.31118 RFO step: Lambda=-2.20692288D-03 EMin= 1.71413343D-05 Quartic linear search produced a step of -0.42477. Iteration 1 RMS(Cart)= 0.15728297 RMS(Int)= 0.00524560 Iteration 2 RMS(Cart)= 0.01749595 RMS(Int)= 0.00021849 Iteration 3 RMS(Cart)= 0.00014613 RMS(Int)= 0.00021468 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85065 -0.00086 -0.00667 0.00328 -0.00338 2.84726 R2 2.05701 -0.00004 -0.00093 0.00069 -0.00024 2.05676 R3 2.07167 -0.00055 -0.00025 0.00055 0.00030 2.07197 R4 2.06102 0.00045 0.00167 -0.00128 0.00039 2.06141 R5 2.89758 0.00089 0.00849 -0.00328 0.00521 2.90279 R6 2.28327 0.00224 0.00230 -0.00075 0.00155 2.28482 R7 2.90620 -0.00113 -0.00313 0.00671 0.00358 2.90978 R8 2.06338 -0.00006 0.00392 -0.00320 0.00072 2.06410 R9 2.07345 -0.00268 -0.00617 0.00276 -0.00341 2.07004 R10 2.82811 0.00275 -0.00492 0.00581 0.00089 2.82900 R11 2.07873 0.00162 0.00287 0.00272 0.00559 2.08432 R12 2.04681 0.00187 0.00856 -0.00874 -0.00018 2.04663 R13 2.72998 -0.00346 -0.00272 -0.00143 -0.00415 2.72583 R14 2.69861 0.00667 0.00996 -0.00364 0.00632 2.70493 R15 2.67822 0.00120 0.00242 -0.00136 0.00106 2.67928 R16 2.68217 0.00052 0.00227 -0.00170 0.00056 2.68273 R17 2.61077 -0.00037 -0.00111 0.00170 0.00059 2.61136 R18 2.04637 -0.00039 -0.00179 0.00119 -0.00060 2.04577 R19 2.63515 0.00084 0.00040 -0.00092 -0.00051 2.63464 R20 2.04531 0.00006 0.00003 -0.00004 -0.00001 2.04530 R21 2.63630 0.00009 -0.00086 0.00153 0.00067 2.63698 R22 2.04755 -0.00012 -0.00024 0.00003 -0.00021 2.04734 R23 2.60703 0.00123 0.00032 -0.00077 -0.00046 2.60656 R24 2.04584 -0.00009 -0.00021 -0.00010 -0.00031 2.04554 R25 2.04012 0.00105 0.00126 -0.00297 -0.00172 2.03840 R26 2.67818 0.00106 -0.00176 0.00127 -0.00052 2.67766 R27 2.67913 0.00248 0.00016 0.00044 0.00058 2.67972 R28 2.60432 0.00073 0.00129 -0.00077 0.00052 2.60484 R29 2.03801 0.00191 0.00004 0.00032 0.00036 2.03838 R30 2.64045 0.00055 -0.00051 0.00083 0.00034 2.64079 R31 2.04530 0.00008 0.00003 -0.00003 0.00001 2.04531 R32 2.63243 -0.00021 -0.00009 -0.00031 -0.00037 2.63206 R33 2.04782 -0.00023 -0.00028 0.00004 -0.00025 2.04757 R34 2.60849 0.00217 0.00143 -0.00048 0.00095 2.60944 R35 2.04520 0.00014 0.00002 -0.00019 -0.00017 2.04503 R36 2.03992 0.00039 0.00115 -0.00357 -0.00242 2.03750 A1 1.92268 -0.00022 0.00151 -0.00038 0.00116 1.92384 A2 1.89158 -0.00022 0.00159 -0.00600 -0.00437 1.88720 A3 1.95947 -0.00013 -0.00520 0.00703 0.00184 1.96131 A4 1.88163 0.00070 0.00838 -0.00676 0.00166 1.88329 A5 1.93206 -0.00017 -0.00078 0.00240 0.00162 1.93368 A6 1.87368 0.00008 -0.00516 0.00298 -0.00216 1.87152 A7 2.02347 0.00179 0.00334 -0.00136 0.00197 2.02544 A8 2.14532 -0.00135 -0.00121 -0.00023 -0.00144 2.14388 A9 2.11343 -0.00038 -0.00185 0.00181 -0.00004 2.11339 A10 1.96012 -0.00374 -0.00794 0.00794 0.00014 1.96025 A11 1.86064 0.00154 -0.01042 0.00641 -0.00378 1.85686 A12 1.88771 0.00085 0.00087 -0.00321 -0.00240 1.88530 A13 1.96639 0.00069 -0.00551 -0.00048 -0.00569 1.96070 A14 1.93826 0.00142 0.01875 -0.00706 0.01167 1.94993 A15 1.84456 -0.00055 0.00338 -0.00394 -0.00054 1.84402 A16 2.08179 0.00207 0.02143 -0.01420 0.00792 2.08972 A17 1.90813 0.00183 0.01505 0.00255 0.01933 1.92746 A18 1.95587 -0.00842 -0.05073 0.02379 -0.02712 1.92875 A19 1.79626 0.00018 0.01602 -0.02054 -0.00294 1.79332 A20 1.87407 0.00448 0.01348 0.00115 0.01414 1.88821 A21 1.82496 0.00043 -0.01843 0.00611 -0.01200 1.81295 A22 2.05788 -0.00267 -0.00320 -0.00145 -0.00462 2.05326 A23 2.12244 -0.00004 0.01296 -0.00119 0.01182 2.13426 A24 2.10240 0.00278 -0.01085 0.00335 -0.00748 2.09492 A25 2.11177 -0.00014 0.01249 -0.00691 0.00555 2.11732 A26 2.09918 0.00141 -0.00501 0.00142 -0.00363 2.09555 A27 2.07117 -0.00127 -0.00745 0.00603 -0.00143 2.06975 A28 2.09707 0.00085 0.00429 -0.00369 0.00061 2.09768 A29 2.09459 0.00033 0.00370 -0.00246 0.00121 2.09580 A30 2.08893 -0.00118 -0.00812 0.00552 -0.00264 2.08630 A31 2.09725 0.00010 0.00090 -0.00076 0.00020 2.09745 A32 2.08830 0.00017 0.00030 -0.00027 0.00003 2.08833 A33 2.09755 -0.00027 -0.00117 0.00100 -0.00017 2.09738 A34 2.10400 -0.00023 -0.00203 0.00172 -0.00027 2.10373 A35 2.09009 0.00006 0.00047 -0.00037 0.00009 2.09018 A36 2.08893 0.00018 0.00163 -0.00132 0.00031 2.08924 A37 2.09376 -0.00015 0.00012 -0.00021 -0.00007 2.09369 A38 2.09670 -0.00011 0.00020 -0.00027 -0.00007 2.09663 A39 2.09248 0.00027 -0.00024 0.00049 0.00025 2.09273 A40 2.10145 0.00072 0.00460 -0.00361 0.00100 2.10245 A41 2.08879 -0.00033 -0.00338 0.00046 -0.00292 2.08586 A42 2.08997 -0.00038 -0.00148 0.00327 0.00179 2.09176 A43 2.12920 -0.00355 -0.00512 0.00270 -0.00220 2.12700 A44 2.08996 0.00518 0.00591 -0.00235 0.00377 2.09373 A45 2.06142 -0.00155 0.00030 -0.00062 -0.00020 2.06122 A46 2.10662 0.00082 0.00031 0.00028 0.00055 2.10717 A47 2.09294 -0.00031 -0.00077 -0.00040 -0.00114 2.09180 A48 2.08238 -0.00053 0.00036 0.00031 0.00069 2.08307 A49 2.09425 0.00043 -0.00043 0.00002 -0.00039 2.09385 A50 2.09633 -0.00043 -0.00074 0.00049 -0.00024 2.09609 A51 2.09258 -0.00000 0.00118 -0.00053 0.00065 2.09323 A52 2.10220 -0.00015 0.00023 0.00017 0.00044 2.10263 A53 2.08810 0.00023 0.00080 -0.00045 0.00034 2.08844 A54 2.09264 -0.00007 -0.00095 0.00030 -0.00066 2.09198 A55 2.09359 0.00003 -0.00028 -0.00015 -0.00039 2.09320 A56 2.09759 -0.00024 -0.00054 0.00005 -0.00046 2.09713 A57 2.09150 0.00022 0.00102 0.00000 0.00105 2.09255 A58 2.10720 0.00045 -0.00033 0.00065 0.00029 2.10749 A59 2.08716 0.00004 -0.00112 -0.00034 -0.00145 2.08571 A60 2.08664 -0.00050 0.00144 -0.00033 0.00112 2.08776 D1 2.82774 -0.00093 0.02386 -0.05076 -0.02687 2.80086 D2 -0.36058 0.00038 0.03260 -0.04560 -0.01298 -0.37357 D3 -1.40066 -0.00033 0.03588 -0.06266 -0.02679 -1.42744 D4 1.69421 0.00097 0.04462 -0.05750 -0.01290 1.68132 D5 0.66589 -0.00046 0.02747 -0.05863 -0.03117 0.63472 D6 -2.52242 0.00084 0.03620 -0.05347 -0.01728 -2.53970 D7 3.05157 0.00023 -0.06751 0.07193 0.00451 3.05608 D8 -1.07004 -0.00022 -0.08585 0.08082 -0.00511 -1.07516 D9 0.90652 0.00029 -0.08658 0.07790 -0.00867 0.89786 D10 -0.04422 -0.00102 -0.07609 0.06693 -0.00908 -0.05330 D11 2.11735 -0.00146 -0.09442 0.07582 -0.01870 2.09865 D12 -2.18927 -0.00096 -0.09516 0.07290 -0.02225 -2.21152 D13 1.98335 -0.00135 0.07448 -0.13157 -0.05679 1.92656 D14 -2.24172 0.00183 0.12819 -0.16685 -0.03886 -2.28058 D15 -0.22680 -0.00142 0.08654 -0.14397 -0.05768 -0.28448 D16 -0.11810 -0.00113 0.09703 -0.14533 -0.04792 -0.16602 D17 1.94002 0.00205 0.15074 -0.18061 -0.03000 1.91002 D18 -2.32825 -0.00120 0.10909 -0.15772 -0.04881 -2.37706 D19 -2.18352 -0.00185 0.08341 -0.13518 -0.05140 -2.23492 D20 -0.12540 0.00133 0.13712 -0.17047 -0.03347 -0.15887 D21 1.88951 -0.00192 0.09547 -0.14758 -0.05228 1.83723 D22 -2.44098 0.00421 -0.05376 0.20949 0.15554 -2.28544 D23 0.66779 0.00664 -0.00388 0.23441 0.23001 0.89780 D24 1.72702 0.00044 -0.10391 0.23111 0.12773 1.85475 D25 -1.44739 0.00287 -0.05403 0.25604 0.20220 -1.24519 D26 -0.19290 -0.00171 -0.09541 0.23249 0.13724 -0.05566 D27 2.91588 0.00072 -0.04553 0.25742 0.21171 3.12759 D28 0.55111 0.00243 0.03648 0.06393 0.10065 0.65177 D29 -2.54030 0.00236 0.03596 0.05116 0.08734 -2.45296 D30 -2.55806 0.00008 -0.01161 0.03939 0.02756 -2.53050 D31 0.63371 0.00001 -0.01213 0.02662 0.01425 0.64796 D32 0.41305 0.00246 0.02517 -0.04917 -0.02403 0.38901 D33 -2.64954 0.00122 -0.00343 -0.04509 -0.04854 -2.69808 D34 -2.76219 0.00485 0.07592 -0.02371 0.05223 -2.70996 D35 0.45841 0.00361 0.04732 -0.01962 0.02772 0.48613 D36 -3.12846 -0.00022 0.00330 -0.00671 -0.00344 -3.13190 D37 0.09062 -0.00011 0.00566 0.00243 0.00808 0.09870 D38 -0.03625 -0.00007 0.00387 0.00574 0.00961 -0.02664 D39 -3.10036 0.00004 0.00623 0.01489 0.02113 -3.07923 D40 3.07937 0.00042 0.00603 -0.00262 0.00337 3.08274 D41 0.02092 0.00024 0.00959 -0.00455 0.00502 0.02594 D42 -0.01320 0.00033 0.00496 -0.01473 -0.00978 -0.02298 D43 -3.07165 0.00014 0.00852 -0.01666 -0.00813 -3.07979 D44 0.05878 -0.00022 -0.01172 0.00742 -0.00429 0.05450 D45 -3.09651 0.00009 -0.00309 0.00476 0.00169 -3.09482 D46 3.12314 -0.00026 -0.01352 -0.00205 -0.01557 3.10756 D47 -0.03216 0.00005 -0.00489 -0.00471 -0.00960 -0.04175 D48 -0.03216 0.00029 0.01104 -0.01215 -0.00109 -0.03325 D49 3.08956 0.00054 0.01888 -0.01045 0.00847 3.09803 D50 3.12320 -0.00003 0.00236 -0.00947 -0.00710 3.11611 D51 -0.03826 0.00023 0.01021 -0.00776 0.00246 -0.03580 D52 -0.01759 -0.00000 -0.00206 0.00300 0.00096 -0.01662 D53 3.10033 0.00023 0.00363 0.00337 0.00701 3.10734 D54 -3.13932 -0.00026 -0.00990 0.00129 -0.00858 3.13528 D55 -0.02140 -0.00003 -0.00421 0.00166 -0.00254 -0.02394 D56 0.03981 -0.00030 -0.00585 0.01044 0.00459 0.04440 D57 3.09821 -0.00011 -0.00951 0.01223 0.00271 3.10092 D58 -3.07817 -0.00052 -0.01153 0.01008 -0.00144 -3.07961 D59 -0.01977 -0.00033 -0.01519 0.01188 -0.00331 -0.02309 D60 -3.11702 -0.00091 -0.02872 0.01290 -0.01598 -3.13299 D61 0.07862 -0.00043 -0.02679 0.00872 -0.01819 0.06042 D62 -0.05319 0.00061 -0.00053 0.00880 0.00827 -0.04492 D63 -3.14075 0.00108 0.00140 0.00462 0.00605 -3.13470 D64 3.10548 0.00013 0.01695 -0.00770 0.00910 3.11458 D65 0.03518 0.00050 0.01711 -0.00734 0.00963 0.04481 D66 0.03986 -0.00095 -0.01050 -0.00392 -0.01440 0.02545 D67 -3.03045 -0.00059 -0.01035 -0.00357 -0.01386 -3.04431 D68 0.03264 0.00006 0.00801 -0.00670 0.00127 0.03392 D69 -3.10153 -0.00003 0.00307 -0.00438 -0.00132 -3.10285 D70 3.12052 -0.00041 0.00606 -0.00257 0.00342 3.12395 D71 -0.01365 -0.00050 0.00112 -0.00026 0.00083 -0.01282 D72 0.00252 -0.00033 -0.00469 -0.00040 -0.00508 -0.00256 D73 3.11998 0.00010 0.00069 0.00084 0.00154 3.12152 D74 3.13671 -0.00024 0.00024 -0.00271 -0.00249 3.13422 D75 -0.02902 0.00019 0.00562 -0.00147 0.00413 -0.02489 D76 -0.01582 0.00000 -0.00627 0.00525 -0.00101 -0.01683 D77 3.09160 0.00050 0.00440 0.00218 0.00657 3.09817 D78 -3.13321 -0.00043 -0.01168 0.00402 -0.00765 -3.14087 D79 -0.02580 0.00006 -0.00101 0.00095 -0.00007 -0.02587 D80 -0.00609 0.00063 0.01392 -0.00300 0.01089 0.00481 D81 3.06424 0.00029 0.01366 -0.00335 0.01025 3.07449 D82 -3.11362 0.00015 0.00329 0.00006 0.00336 -3.11026 D83 -0.04330 -0.00019 0.00303 -0.00029 0.00272 -0.04058 Item Value Threshold Converged? Maximum Force 0.008421 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.699731 0.001800 NO RMS Displacement 0.170355 0.001200 NO Predicted change in Energy=-2.516789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049746 -0.885186 0.412457 2 6 0 0.025484 -0.333292 1.812428 3 6 0 1.324874 0.398881 2.179961 4 6 0 1.263358 1.030346 3.582962 5 6 0 2.097961 0.464060 4.689263 6 6 0 1.445973 0.189886 5.946401 7 6 0 0.121953 -0.314889 5.995123 8 6 0 -0.484457 -0.558510 7.212698 9 6 0 0.177620 -0.248443 8.399831 10 6 0 1.471740 0.272929 8.374524 11 6 0 2.112844 0.466698 7.168706 12 1 0 3.098350 0.904793 7.148945 13 1 0 1.967648 0.541027 9.298591 14 1 0 -0.319838 -0.404449 9.349550 15 1 0 -1.478995 -0.984638 7.239828 16 1 0 -0.388307 -0.588828 5.080488 17 6 0 3.504892 0.241388 4.548443 18 6 0 4.279557 0.935531 3.586246 19 6 0 5.631388 0.695384 3.464037 20 6 0 6.244151 -0.270584 4.266707 21 6 0 5.498979 -0.993750 5.194992 22 6 0 4.148768 -0.743384 5.339960 23 1 0 3.564136 -1.347867 6.014733 24 1 0 5.970345 -1.768436 5.785582 25 1 0 7.303421 -0.468437 4.153413 26 1 0 6.220077 1.257071 2.750319 27 1 0 3.819917 1.694829 2.973294 28 1 0 1.590006 2.083196 3.546069 29 1 0 0.238526 1.088332 3.928377 30 1 0 2.128443 -0.335458 2.090058 31 1 0 1.521803 1.148773 1.406124 32 8 0 -0.886202 -0.421318 2.601697 33 1 0 -0.816393 -1.655398 0.352283 34 1 0 -0.338041 -0.069281 -0.260868 35 1 0 0.910990 -1.267100 0.064481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506707 0.000000 3 C 2.581178 1.536090 0.000000 4 C 3.930090 2.554727 1.539787 0.000000 5 C 4.972341 3.634159 2.626501 1.497044 0.000000 6 C 5.832451 4.402413 3.774178 2.515067 1.442448 7 C 5.614345 4.183847 4.063490 2.988474 2.493319 8 C 6.821947 5.428966 5.433113 4.330624 3.752634 9 C 8.015939 6.589705 6.357830 5.100622 4.238359 10 C 8.188447 6.746871 6.197585 4.855530 3.742972 11 C 7.221585 5.804031 5.051047 3.727852 2.479490 12 H 7.648190 6.281224 5.300186 4.012380 2.691666 13 H 9.223196 7.783256 7.149005 5.779608 4.611813 14 H 8.954088 7.545364 7.399556 6.149689 5.321498 15 H 6.976076 5.669601 5.947946 4.995331 4.625876 16 H 4.689666 3.304049 3.510501 2.755414 2.728215 17 C 5.568752 4.463442 3.222885 2.564972 1.431386 18 C 5.668404 4.780531 3.315989 3.017690 2.489637 19 C 6.639701 5.933983 4.503646 4.382468 3.746971 20 C 7.405816 6.685749 5.385348 5.193093 4.231920 21 C 7.326170 6.468160 5.334134 4.963475 3.734688 22 C 6.475176 5.441795 4.389162 3.815593 2.467212 23 H 6.682792 5.586662 4.771887 4.106456 2.681347 24 H 8.117394 7.292939 6.267230 5.902579 4.602315 25 H 8.260598 7.646361 6.355295 6.249329 5.315401 26 H 7.026061 6.463890 5.002480 5.031278 4.623874 27 H 5.309299 4.456300 2.921318 2.710946 2.724789 28 H 4.617316 3.360455 2.184826 1.102975 2.046097 29 H 4.042223 2.558054 2.170819 1.083030 2.103844 30 H 2.803757 2.121207 1.092273 2.200580 2.719562 31 H 2.755745 2.144895 1.095419 2.195323 3.402909 32 O 2.389060 1.209076 2.395714 2.773232 3.747940 33 H 1.088391 2.142136 3.485039 4.687843 5.638702 34 H 1.096440 2.121417 2.990336 4.306819 5.542775 35 H 1.090852 2.170585 2.724344 4.216887 5.078821 6 7 8 9 10 6 C 0.000000 7 C 1.417815 0.000000 8 C 2.426966 1.381873 0.000000 9 C 2.796456 2.406270 1.394192 0.000000 10 C 2.429680 2.798037 2.422362 1.395427 0.000000 11 C 1.419638 2.439637 2.792662 2.402538 1.379333 12 H 2.165077 3.417290 3.870637 3.380138 2.132406 13 H 3.410663 3.879702 3.401875 2.152959 1.082451 14 H 3.879787 3.384580 2.148714 1.083406 2.149248 15 H 3.407036 2.135624 1.082325 2.152199 3.402330 16 H 2.172736 1.082572 2.134592 3.384401 3.879829 17 C 2.489194 3.721102 4.863435 5.113107 4.332851 18 C 3.762382 4.965069 6.170830 6.434150 5.590214 19 C 4.892378 6.146619 7.282051 7.415960 6.449343 20 C 5.104500 6.361658 7.350913 7.340708 6.320243 21 C 4.288645 5.478455 6.329461 6.256464 5.285126 22 C 2.922990 4.102205 5.000810 5.037638 4.172284 23 H 2.618392 3.593892 4.295266 4.285548 3.545944 24 H 4.932629 6.029958 6.720494 6.534550 5.577386 25 H 6.160998 7.415454 8.367698 8.298042 7.237120 26 H 5.843449 7.084273 8.255903 8.408023 7.426098 27 H 4.091434 5.181250 6.448079 6.818353 6.058797 28 H 3.060549 3.728787 4.972542 5.566900 5.158007 29 H 2.517449 2.500811 3.744537 4.667395 4.685501 30 H 3.951345 4.390439 5.754862 6.605037 6.347906 31 H 4.641048 5.016054 6.376221 7.257477 7.023405 32 O 4.123064 3.541615 4.630502 5.897453 6.274345 33 H 6.310114 5.875296 6.955476 8.229861 8.562147 34 H 6.463750 6.277686 7.490993 8.677886 8.829633 35 H 6.083256 6.058201 7.317539 8.429327 8.470121 11 12 13 14 15 11 C 0.000000 12 H 1.078675 0.000000 13 H 2.136122 2.455971 0.000000 14 H 3.381260 4.270923 2.475704 0.000000 15 H 3.874628 4.952807 4.294823 2.476124 0.000000 16 H 3.424989 4.320439 4.961803 4.273590 2.451329 17 C 2.975624 2.714405 5.001681 6.172220 5.795328 18 C 4.212893 3.753535 6.175067 7.494375 7.084958 19 C 5.114393 4.476458 6.891215 8.441918 8.224148 20 C 5.102242 4.425479 6.653349 8.302961 8.306401 21 C 4.182627 3.631173 5.627199 7.173999 7.271420 22 C 2.992256 2.663136 4.698698 6.013329 5.944697 23 H 2.594331 2.564736 4.111013 5.205411 5.202496 24 H 4.667887 4.153705 5.804863 7.357223 7.630323 25 H 6.075241 5.342433 7.480799 9.225942 9.323264 26 H 6.084094 5.405293 7.840647 9.438272 9.190030 27 H 4.692961 4.310554 6.691154 7.886772 7.311725 28 H 4.001240 4.079761 5.967613 6.596686 5.698616 29 H 3.794631 4.310956 5.668210 5.650600 4.267645 30 H 5.141630 5.298234 7.263403 7.661531 6.321010 31 H 5.832830 5.960287 7.928378 8.300732 6.898430 32 O 5.535379 6.189725 7.342953 6.771600 4.709670 33 H 7.716693 8.250722 9.623492 9.097377 6.951780 34 H 7.841727 8.225749 9.852509 9.616278 7.641996 35 H 7.410838 7.726015 9.468614 9.405935 7.568185 16 17 18 19 20 16 H 0.000000 17 C 4.016134 0.000000 18 C 5.132775 1.416956 0.000000 19 C 6.363870 2.429822 1.378424 0.000000 20 C 6.689769 2.800898 2.403616 1.397445 0.000000 21 C 5.902305 2.433100 2.792344 2.422171 1.392826 22 C 4.547116 1.418045 2.431332 2.790574 2.401258 23 H 4.131678 2.163157 3.409294 3.867099 3.376183 24 H 6.505466 3.412970 3.873924 3.402187 2.150700 25 H 7.748331 3.884420 3.381798 2.150677 1.083528 26 H 7.246224 3.411318 2.137237 1.082331 2.152613 27 H 5.231109 2.166293 1.078662 2.126299 3.378265 28 H 3.661677 2.839683 2.924454 4.273818 5.265041 29 H 2.129119 3.430881 4.058365 5.427060 6.166737 30 H 3.916746 2.875938 2.912264 3.901420 4.656293 31 H 4.490961 3.824939 3.521875 4.618361 5.700708 32 O 2.533844 4.848784 5.430970 6.668556 7.323723 33 H 4.865877 6.314987 6.568115 7.535455 8.190953 34 H 5.366800 6.163937 6.093615 7.077691 7.991539 35 H 5.225759 5.395348 5.348052 6.139258 6.862533 21 22 23 24 25 21 C 0.000000 22 C 1.380858 0.000000 23 H 2.130960 1.078199 0.000000 24 H 1.082183 2.137160 2.453411 0.000000 25 H 2.148686 3.381615 4.268507 2.476099 0.000000 26 H 3.400383 3.872774 4.949356 4.292887 2.473800 27 H 3.870872 3.413815 4.309730 4.952525 4.266989 28 H 5.240860 4.213652 4.665156 6.248028 6.286716 29 H 5.797564 4.542878 4.620350 6.668139 7.237880 30 H 4.629738 3.848373 4.299914 5.520012 5.572747 31 H 5.896088 5.094729 5.625265 6.890521 6.602277 32 O 6.915446 5.740447 5.684436 7.678808 8.335464 33 H 7.985833 7.096585 7.165679 8.694443 9.043719 34 H 8.043124 7.207991 7.499662 8.901821 8.833863 35 H 6.888143 6.211937 6.515459 7.653719 7.630230 26 27 28 29 30 26 H 0.000000 27 H 2.449922 0.000000 28 H 4.770037 2.334824 0.000000 29 H 6.098790 3.755847 1.721166 0.000000 30 H 4.439996 2.786262 2.873981 2.996394 0.000000 31 H 4.887981 2.834700 2.336057 2.830586 1.743192 32 O 7.303306 5.173366 3.646373 2.303071 3.058959 33 H 7.984044 6.291986 5.474314 4.629186 3.665265 34 H 7.337258 5.555223 4.779466 4.384322 3.417784 35 H 6.463093 5.069130 4.879242 4.574928 2.540298 31 32 33 34 35 31 H 0.000000 32 O 3.113370 0.000000 33 H 3.800148 2.566650 0.000000 34 H 2.778766 2.935761 1.766505 0.000000 35 H 2.830114 3.222222 1.793727 1.760880 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.711546 0.001847 -0.749873 2 6 0 -3.416721 -0.544114 -0.206253 3 6 0 -2.478674 0.477073 0.454668 4 6 0 -1.241293 -0.188118 1.085030 5 6 0 0.108208 0.022939 0.472296 6 6 0 0.922947 -1.142492 0.230164 7 6 0 0.350174 -2.364847 -0.203404 8 6 0 1.151262 -3.470312 -0.417361 9 6 0 2.517407 -3.408849 -0.145990 10 6 0 3.097847 -2.222977 0.305686 11 6 0 2.321695 -1.094346 0.467983 12 1 0 2.764369 -0.189149 0.852945 13 1 0 4.153111 -2.191185 0.544662 14 1 0 3.132033 -4.291279 -0.277603 15 1 0 0.711353 -4.386344 -0.789911 16 1 0 -0.703383 -2.413966 -0.447471 17 6 0 0.617465 1.327276 0.175261 18 6 0 0.132203 2.486702 0.829491 19 6 0 0.632477 3.732772 0.517898 20 6 0 1.600164 3.866602 -0.481364 21 6 0 2.067901 2.747508 -1.166063 22 6 0 1.588891 1.492974 -0.844408 23 1 0 1.907241 0.637665 -1.418527 24 1 0 2.787547 2.861241 -1.966248 25 1 0 1.976307 4.850546 -0.735143 26 1 0 0.280178 4.607463 1.049161 27 1 0 -0.602414 2.392875 1.613740 28 1 0 -1.097498 0.167801 2.119050 29 1 0 -1.398888 -1.253783 1.196729 30 1 0 -2.212347 1.198234 -0.321254 31 1 0 -3.057828 1.039714 1.194910 32 8 0 -3.131662 -1.718382 -0.247494 33 1 0 -5.134536 -0.687773 -1.477953 34 1 0 -5.420389 0.090459 0.081914 35 1 0 -4.594002 0.996704 -1.181614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4005023 0.3862558 0.2127691 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1210.1189804345 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.27D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.31D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.962301 0.008060 0.002807 0.271852 Ang= 31.56 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) = -733.226565906 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 -0.001592534 0.001013366 -0.000569300 2 6 0.000642452 0.003159138 -0.000309737 3 6 -0.000965826 -0.001974723 0.000469680 4 6 0.006222117 0.006571627 0.002863180 5 6 -0.005612289 -0.005906851 0.005128787 6 6 0.002748786 0.001409126 -0.001890074 7 6 -0.000166568 -0.001018859 -0.000191735 8 6 -0.000151633 -0.000049594 -0.001898143 9 6 0.000483408 0.000452160 0.001280732 10 6 -0.000529498 0.000216270 0.001344468 11 6 -0.001881782 -0.000456707 -0.000789934 12 1 0.001589281 0.000972104 0.000143096 13 1 0.000057138 -0.000405306 0.000118783 14 1 0.000119320 -0.000213917 -0.000013531 15 1 -0.000072575 0.000023952 0.000099481 16 1 -0.000654807 0.002129080 -0.000971357 17 6 0.000751883 -0.000565798 -0.002247538 18 6 -0.000288789 -0.000010030 0.000647333 19 6 0.000143908 0.000474904 0.000100330 20 6 0.000696742 -0.000334305 -0.000101288 21 6 0.000983005 -0.000898401 -0.000674658 22 6 0.001018666 0.000365963 -0.000753282 23 1 -0.000714366 -0.000861888 0.001194324 24 1 0.000227268 0.000102927 0.000272366 25 1 -0.000096427 0.000127680 0.000214261 26 1 -0.000139591 -0.000015458 -0.000213634 27 1 -0.000977633 0.001789277 -0.001173844 28 1 0.000101473 -0.000937367 -0.002942566 29 1 -0.003996860 -0.001145992 -0.002582607 30 1 0.001895168 0.000555402 0.000324155 31 1 -0.000464752 -0.000845357 0.001357873 32 8 -0.000329771 -0.002651253 0.000946212 33 1 0.000318114 -0.000294138 0.000371204 34 1 0.000470509 -0.000335331 0.000224499 35 1 0.000166462 -0.000441701 0.000222462 ------------------------------------------------------------------- Cartesian Forces: Max 0.006571627 RMS 0.001710934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007648351 RMS 0.001460119 Search for a local minimum. Step number 20 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.97D-03 DEPred=-2.52D-03 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 1.0091D+00 1.5081D+00 Trust test= 7.84D-01 RLast= 5.03D-01 DXMaxT set to 1.01D+00 ITU= 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00352 0.00663 0.00874 0.01423 Eigenvalues --- 0.01573 0.01625 0.01803 0.01935 0.01965 Eigenvalues --- 0.02038 0.02077 0.02133 0.02177 0.02194 Eigenvalues --- 0.02217 0.02233 0.02241 0.02264 0.02279 Eigenvalues --- 0.02292 0.02316 0.02416 0.02688 0.03173 Eigenvalues --- 0.03665 0.03985 0.04801 0.05110 0.05510 Eigenvalues --- 0.07067 0.07560 0.09194 0.10768 0.12971 Eigenvalues --- 0.14140 0.15479 0.15907 0.15963 0.15985 Eigenvalues --- 0.15996 0.15997 0.15998 0.15998 0.16001 Eigenvalues --- 0.16003 0.16053 0.16154 0.16443 0.21287 Eigenvalues --- 0.21887 0.21992 0.22016 0.22069 0.22732 Eigenvalues --- 0.23375 0.23943 0.24838 0.24950 0.25418 Eigenvalues --- 0.25656 0.28194 0.28793 0.29753 0.31360 Eigenvalues --- 0.31637 0.33226 0.34216 0.34380 0.34425 Eigenvalues --- 0.34536 0.34905 0.35086 0.35264 0.35335 Eigenvalues --- 0.35575 0.35581 0.35601 0.35611 0.35673 Eigenvalues --- 0.35677 0.36278 0.37214 0.37986 0.38671 Eigenvalues --- 0.40139 0.40469 0.41647 0.44704 0.44970 Eigenvalues --- 0.45394 0.45501 0.47557 0.47717 0.48986 Eigenvalues --- 0.49244 0.75755 1.00071 4.34634 RFO step: Lambda=-1.32536215D-03 EMin= 1.95029074D-05 Quartic linear search produced a step of -0.04201. Iteration 1 RMS(Cart)= 0.06980606 RMS(Int)= 0.00179400 Iteration 2 RMS(Cart)= 0.00255984 RMS(Int)= 0.00002477 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00002450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84726 -0.00018 0.00014 -0.00488 -0.00474 2.84252 R2 2.05676 -0.00004 0.00001 -0.00046 -0.00045 2.05631 R3 2.07197 -0.00051 -0.00001 0.00056 0.00055 2.07252 R4 2.06141 0.00023 -0.00002 -0.00000 -0.00002 2.06139 R5 2.90279 -0.00015 -0.00022 0.00492 0.00470 2.90749 R6 2.28482 0.00106 -0.00007 0.00191 0.00185 2.28667 R7 2.90978 -0.00202 -0.00015 0.00081 0.00066 2.91044 R8 2.06410 0.00099 -0.00003 0.00371 0.00368 2.06778 R9 2.07004 -0.00162 0.00014 -0.00380 -0.00366 2.06639 R10 2.82900 -0.00064 -0.00004 -0.00039 -0.00043 2.82857 R11 2.08432 -0.00077 -0.00023 0.00162 0.00139 2.08571 R12 2.04663 0.00290 0.00001 0.00254 0.00254 2.04918 R13 2.72583 -0.00369 0.00017 -0.00141 -0.00123 2.72460 R14 2.70493 0.00182 -0.00027 0.00318 0.00291 2.70784 R15 2.67928 -0.00018 -0.00004 0.00283 0.00279 2.68207 R16 2.68273 0.00026 -0.00002 0.00284 0.00282 2.68555 R17 2.61136 -0.00060 -0.00002 -0.00009 -0.00012 2.61125 R18 2.04577 0.00059 0.00003 -0.00061 -0.00058 2.04518 R19 2.63464 0.00157 0.00002 -0.00093 -0.00091 2.63374 R20 2.04530 0.00006 0.00000 0.00009 0.00010 2.04539 R21 2.63698 0.00008 -0.00003 0.00081 0.00078 2.63776 R22 2.04734 -0.00004 0.00001 0.00002 0.00002 2.04737 R23 2.60656 0.00145 0.00002 -0.00011 -0.00009 2.60647 R24 2.04554 0.00003 0.00001 0.00025 0.00026 2.04579 R25 2.03840 0.00184 0.00007 0.00633 0.00640 2.04480 R26 2.67766 0.00057 0.00002 -0.00095 -0.00093 2.67673 R27 2.67972 0.00140 -0.00002 0.00118 0.00115 2.68087 R28 2.60484 0.00033 -0.00002 -0.00054 -0.00056 2.60428 R29 2.03838 0.00234 -0.00002 0.00196 0.00195 2.04032 R30 2.64079 0.00068 -0.00001 0.00062 0.00060 2.64139 R31 2.04531 0.00006 -0.00000 0.00007 0.00007 2.04537 R32 2.63206 0.00043 0.00002 0.00058 0.00059 2.63265 R33 2.04757 -0.00014 0.00001 -0.00008 -0.00007 2.04750 R34 2.60944 0.00159 -0.00004 0.00145 0.00141 2.61085 R35 2.04503 0.00017 0.00001 0.00040 0.00041 2.04544 R36 2.03750 0.00162 0.00010 0.00612 0.00622 2.04373 A1 1.92384 -0.00038 -0.00005 0.00003 -0.00002 1.92381 A2 1.88720 0.00036 0.00018 -0.00337 -0.00319 1.88401 A3 1.96131 -0.00032 -0.00008 0.00133 0.00125 1.96256 A4 1.88329 0.00041 -0.00007 0.00120 0.00113 1.88443 A5 1.93368 -0.00009 -0.00007 0.00278 0.00271 1.93640 A6 1.87152 0.00009 0.00009 -0.00219 -0.00210 1.86941 A7 2.02544 0.00063 -0.00008 -0.00011 -0.00024 2.02520 A8 2.14388 -0.00130 0.00006 -0.00425 -0.00423 2.13965 A9 2.11339 0.00069 0.00000 0.00386 0.00382 2.11721 A10 1.96025 -0.00128 -0.00001 0.00815 0.00815 1.96840 A11 1.85686 0.00084 0.00016 -0.00159 -0.00142 1.85544 A12 1.88530 0.00115 0.00010 -0.00473 -0.00465 1.88066 A13 1.96070 0.00012 0.00024 -0.00690 -0.00665 1.95405 A14 1.94993 -0.00048 -0.00049 0.00296 0.00247 1.95240 A15 1.84402 -0.00018 0.00002 0.00152 0.00154 1.84556 A16 2.08972 -0.00580 -0.00033 -0.00938 -0.00967 2.08004 A17 1.92746 -0.00055 -0.00081 -0.00110 -0.00193 1.92553 A18 1.92875 -0.00144 0.00114 -0.02007 -0.01891 1.90984 A19 1.79332 0.00448 0.00012 0.00393 0.00400 1.79732 A20 1.88821 0.00388 -0.00059 0.03366 0.03305 1.92126 A21 1.81295 0.00062 0.00050 -0.00495 -0.00466 1.80830 A22 2.05326 -0.00008 0.00019 0.00494 0.00515 2.05841 A23 2.13426 -0.00756 -0.00050 -0.01065 -0.01114 2.12313 A24 2.09492 0.00765 0.00031 0.00603 0.00636 2.10128 A25 2.11732 -0.00437 -0.00023 0.00376 0.00353 2.12085 A26 2.09555 0.00382 0.00015 0.00168 0.00184 2.09738 A27 2.06975 0.00054 0.00006 -0.00557 -0.00553 2.06422 A28 2.09768 -0.00003 -0.00003 0.00307 0.00304 2.10072 A29 2.09580 -0.00060 -0.00005 0.00225 0.00220 2.09800 A30 2.08630 0.00069 0.00011 -0.00509 -0.00498 2.08132 A31 2.09745 0.00009 -0.00001 0.00072 0.00070 2.09816 A32 2.08833 0.00006 -0.00000 0.00015 0.00016 2.08848 A33 2.09738 -0.00015 0.00001 -0.00087 -0.00086 2.09652 A34 2.10373 -0.00000 0.00001 -0.00139 -0.00139 2.10233 A35 2.09018 0.00002 -0.00000 0.00067 0.00067 2.09085 A36 2.08924 -0.00002 -0.00001 0.00070 0.00069 2.08992 A37 2.09369 -0.00032 0.00000 0.00055 0.00054 2.09423 A38 2.09663 0.00002 0.00000 -0.00066 -0.00065 2.09598 A39 2.09273 0.00030 -0.00001 0.00011 0.00011 2.09284 A40 2.10245 -0.00027 -0.00004 0.00295 0.00289 2.10534 A41 2.08586 0.00033 0.00012 -0.00076 -0.00063 2.08523 A42 2.09176 -0.00004 -0.00008 -0.00243 -0.00250 2.08926 A43 2.12700 -0.00465 0.00009 -0.01083 -0.01073 2.11627 A44 2.09373 0.00459 -0.00016 0.01163 0.01147 2.10520 A45 2.06122 0.00006 0.00001 -0.00107 -0.00109 2.06013 A46 2.10717 0.00007 -0.00002 0.00152 0.00149 2.10866 A47 2.09180 -0.00006 0.00005 -0.00028 -0.00022 2.09158 A48 2.08307 -0.00001 -0.00003 -0.00126 -0.00128 2.08179 A49 2.09385 0.00022 0.00002 -0.00046 -0.00045 2.09340 A50 2.09609 -0.00028 0.00001 -0.00023 -0.00021 2.09587 A51 2.09323 0.00006 -0.00003 0.00069 0.00066 2.09389 A52 2.10263 0.00004 -0.00002 -0.00005 -0.00007 2.10256 A53 2.08844 0.00005 -0.00001 0.00026 0.00025 2.08869 A54 2.09198 -0.00009 0.00003 -0.00026 -0.00023 2.09175 A55 2.09320 0.00003 0.00002 -0.00035 -0.00034 2.09286 A56 2.09713 -0.00011 0.00002 -0.00028 -0.00025 2.09688 A57 2.09255 0.00009 -0.00004 0.00061 0.00057 2.09312 A58 2.10749 -0.00043 -0.00001 0.00010 0.00007 2.10756 A59 2.08571 0.00038 0.00006 0.00120 0.00127 2.08698 A60 2.08776 0.00004 -0.00005 -0.00130 -0.00134 2.08642 D1 2.80086 -0.00074 0.00113 -0.02839 -0.02728 2.77358 D2 -0.37357 0.00017 0.00055 -0.04550 -0.04493 -0.41849 D3 -1.42744 -0.00024 0.00113 -0.02891 -0.02781 -1.45525 D4 1.68132 0.00066 0.00054 -0.04602 -0.04545 1.63586 D5 0.63472 -0.00010 0.00131 -0.03299 -0.03171 0.60302 D6 -2.53970 0.00080 0.00073 -0.05010 -0.04935 -2.58905 D7 3.05608 -0.00042 -0.00019 -0.00316 -0.00338 3.05270 D8 -1.07516 -0.00050 0.00021 -0.00779 -0.00759 -1.08275 D9 0.89786 0.00023 0.00036 -0.00897 -0.00862 0.88924 D10 -0.05330 -0.00126 0.00038 0.01378 0.01418 -0.03911 D11 2.09865 -0.00134 0.00079 0.00916 0.00997 2.10862 D12 -2.21152 -0.00062 0.00093 0.00798 0.00894 -2.20258 D13 1.92656 -0.00152 0.00239 -0.12629 -0.12391 1.80264 D14 -2.28058 -0.00017 0.00163 -0.12881 -0.12721 -2.40780 D15 -0.28448 -0.00057 0.00242 -0.14707 -0.14464 -0.42912 D16 -0.16602 -0.00178 0.00201 -0.12513 -0.12311 -0.28913 D17 1.91002 -0.00043 0.00126 -0.12765 -0.12641 1.78362 D18 -2.37706 -0.00083 0.00205 -0.14590 -0.14383 -2.52089 D19 -2.23492 -0.00130 0.00216 -0.12442 -0.12225 -2.35717 D20 -0.15887 0.00005 0.00141 -0.12694 -0.12555 -0.28443 D21 1.83723 -0.00035 0.00220 -0.14520 -0.14298 1.69425 D22 -2.28544 0.00105 -0.00653 0.05867 0.05215 -2.23330 D23 0.89780 0.00071 -0.00966 0.04952 0.03989 0.93769 D24 1.85475 0.00178 -0.00537 0.06285 0.05754 1.91229 D25 -1.24519 0.00144 -0.00849 0.05369 0.04528 -1.19991 D26 -0.05566 -0.00220 -0.00577 0.05469 0.04882 -0.00683 D27 3.12759 -0.00255 -0.00889 0.04553 0.03657 -3.11903 D28 0.65177 -0.00175 -0.00423 -0.00846 -0.01273 0.63904 D29 -2.45296 -0.00133 -0.00367 -0.00416 -0.00786 -2.46081 D30 -2.53050 -0.00179 -0.00116 0.00006 -0.00107 -2.53156 D31 0.64796 -0.00137 -0.00060 0.00437 0.00381 0.65177 D32 0.38901 0.00081 0.00101 -0.02779 -0.02679 0.36222 D33 -2.69808 0.00069 0.00204 -0.02164 -0.01961 -2.71769 D34 -2.70996 0.00065 -0.00219 -0.03712 -0.03931 -2.74927 D35 0.48613 0.00053 -0.00116 -0.03098 -0.03213 0.45401 D36 -3.13190 -0.00013 0.00014 -0.00407 -0.00393 -3.13583 D37 0.09870 -0.00105 -0.00034 -0.00674 -0.00708 0.09162 D38 -0.02664 -0.00047 -0.00040 -0.00817 -0.00856 -0.03520 D39 -3.07923 -0.00139 -0.00089 -0.01084 -0.01172 -3.09095 D40 3.08274 0.00014 -0.00014 0.00893 0.00879 3.09153 D41 0.02594 -0.00015 -0.00021 0.01240 0.01219 0.03813 D42 -0.02298 0.00065 0.00041 0.01292 0.01332 -0.00966 D43 -3.07979 0.00036 0.00034 0.01640 0.01672 -3.06306 D44 0.05450 -0.00003 0.00018 -0.00232 -0.00212 0.05237 D45 -3.09482 -0.00011 -0.00007 -0.00138 -0.00145 -3.09627 D46 3.10756 0.00083 0.00065 0.00071 0.00137 3.10893 D47 -0.04175 0.00075 0.00040 0.00164 0.00204 -0.03971 D48 -0.03325 0.00035 0.00005 0.00851 0.00856 -0.02469 D49 3.09803 0.00021 -0.00036 0.00532 0.00496 3.10299 D50 3.11611 0.00043 0.00030 0.00757 0.00788 3.12398 D51 -0.03580 0.00029 -0.00010 0.00438 0.00428 -0.03153 D52 -0.01662 -0.00016 -0.00004 -0.00368 -0.00373 -0.02035 D53 3.10734 -0.00004 -0.00029 -0.00366 -0.00397 3.10337 D54 3.13528 -0.00002 0.00036 -0.00048 -0.00013 3.13515 D55 -0.02394 0.00010 0.00011 -0.00047 -0.00037 -0.02431 D56 0.04440 -0.00036 -0.00019 -0.00707 -0.00728 0.03712 D57 3.10092 -0.00005 -0.00011 -0.01047 -0.01059 3.09032 D58 -3.07961 -0.00048 0.00006 -0.00707 -0.00702 -3.08663 D59 -0.02309 -0.00017 0.00014 -0.01048 -0.01034 -0.03343 D60 -3.13299 -0.00020 0.00067 -0.00432 -0.00370 -3.13669 D61 0.06042 -0.00007 0.00076 -0.00402 -0.00329 0.05713 D62 -0.04492 0.00006 -0.00035 -0.00997 -0.01031 -0.05523 D63 -3.13470 0.00019 -0.00025 -0.00967 -0.00991 3.13858 D64 3.11458 -0.00020 -0.00038 0.00651 0.00608 3.12066 D65 0.04481 -0.00017 -0.00040 0.00665 0.00621 0.05102 D66 0.02545 -0.00016 0.00060 0.01275 0.01335 0.03881 D67 -3.04431 -0.00014 0.00058 0.01289 0.01348 -3.03083 D68 0.03392 0.00004 -0.00005 0.00063 0.00057 0.03449 D69 -3.10285 -0.00001 0.00006 0.00150 0.00155 -3.10130 D70 3.12395 -0.00010 -0.00014 0.00036 0.00020 3.12415 D71 -0.01282 -0.00015 -0.00003 0.00123 0.00118 -0.01164 D72 -0.00256 -0.00004 0.00021 0.00634 0.00656 0.00400 D73 3.12152 0.00011 -0.00006 0.00323 0.00317 3.12468 D74 3.13422 0.00001 0.00010 0.00548 0.00558 3.13980 D75 -0.02489 0.00016 -0.00017 0.00236 0.00218 -0.02271 D76 -0.01683 -0.00006 0.00004 -0.00352 -0.00347 -0.02030 D77 3.09817 0.00022 -0.00028 -0.00423 -0.00451 3.09366 D78 -3.14087 -0.00020 0.00032 -0.00040 -0.00008 -3.14095 D79 -0.02587 0.00008 0.00000 -0.00112 -0.00112 -0.02698 D80 0.00481 0.00016 -0.00046 -0.00619 -0.00666 -0.00185 D81 3.07449 0.00015 -0.00043 -0.00623 -0.00668 3.06781 D82 -3.11026 -0.00012 -0.00014 -0.00547 -0.00561 -3.11587 D83 -0.04058 -0.00013 -0.00011 -0.00551 -0.00563 -0.04621 Item Value Threshold Converged? Maximum Force 0.007648 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.266930 0.001800 NO RMS Displacement 0.069901 0.001200 NO Predicted change in Energy=-8.076548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035438 -0.942680 0.499823 2 6 0 0.065116 -0.370395 1.887262 3 6 0 1.330391 0.451439 2.188733 4 6 0 1.299184 1.104393 3.583257 5 6 0 2.107413 0.501569 4.689526 6 6 0 1.437886 0.206533 5.931888 7 6 0 0.100683 -0.268346 5.959484 8 6 0 -0.520330 -0.537147 7.164262 9 6 0 0.140037 -0.284882 8.365392 10 6 0 1.443970 0.213248 8.364815 11 6 0 2.096234 0.436415 7.170169 12 1 0 3.088819 0.867257 7.173507 13 1 0 1.938596 0.440514 9.300599 14 1 0 -0.366382 -0.464345 9.306206 15 1 0 -1.525417 -0.938758 7.170922 16 1 0 -0.414524 -0.498636 5.036000 17 6 0 3.511393 0.253596 4.545897 18 6 0 4.281816 0.933613 3.571014 19 6 0 5.630482 0.683932 3.436857 20 6 0 6.244921 -0.280137 4.241085 21 6 0 5.502441 -0.996713 5.177078 22 6 0 4.153941 -0.738288 5.330675 23 1 0 3.568773 -1.344051 6.009096 24 1 0 5.974035 -1.772870 5.765948 25 1 0 7.302257 -0.484057 4.121057 26 1 0 6.215357 1.237148 2.713402 27 1 0 3.821458 1.691998 2.955661 28 1 0 1.682386 2.138135 3.531199 29 1 0 0.269654 1.229585 3.899910 30 1 0 2.175936 -0.233993 2.076697 31 1 0 1.442987 1.193891 1.393877 32 8 0 -0.813900 -0.495791 2.709356 33 1 0 -0.730469 -1.779852 0.487643 34 1 0 -0.434174 -0.162259 -0.159546 35 1 0 0.935692 -1.236190 0.098955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504197 0.000000 3 C 2.580983 1.538576 0.000000 4 C 3.934373 2.564044 1.540136 0.000000 5 C 4.922528 3.575469 2.619206 1.496817 0.000000 6 C 5.744450 4.310028 3.752698 2.518225 1.441797 7 C 5.502831 4.073655 4.030984 2.994540 2.496504 8 C 6.694351 5.311994 5.399848 4.339226 3.756101 9 C 7.894978 6.479128 6.333263 5.112976 4.242767 10 C 8.085971 6.648351 6.181717 4.866045 3.745803 11 C 7.137188 5.717122 5.039984 3.734624 2.481524 12 H 7.587813 6.214414 5.302164 4.018572 2.695746 13 H 9.124895 7.689283 7.137833 5.791164 4.614567 14 H 8.825571 7.432075 7.374016 6.163374 5.326011 15 H 6.835468 5.547062 5.908511 5.002417 4.629183 16 H 4.573597 3.187640 3.471930 2.759883 2.735073 17 C 5.511969 4.397104 3.217472 2.558202 1.432926 18 C 5.620620 4.723983 3.294556 2.987543 2.483094 19 C 6.585946 5.872491 4.483597 4.354120 3.743587 20 C 7.340225 6.613518 5.375868 5.177835 4.234517 21 C 7.248982 6.385896 5.332293 4.962085 3.742829 22 C 6.397641 5.358258 4.388585 3.820809 2.477215 23 H 6.595721 5.496648 4.778003 4.126816 2.698732 24 H 8.033371 7.206002 6.269565 5.907369 4.613298 25 H 8.195453 7.574891 6.346039 6.232920 5.317990 26 H 6.980259 6.410317 4.975491 4.994300 4.617504 27 H 5.277151 4.416452 2.886621 2.664775 2.713182 28 H 4.650976 3.407464 2.184275 1.103710 2.049565 29 H 4.046283 2.579249 2.158425 1.084377 2.128581 30 H 2.806946 2.123689 1.094220 2.197657 2.715257 31 H 2.747728 2.142183 1.093484 2.195922 3.432502 32 O 2.384900 1.210054 2.401307 2.790952 3.667406 33 H 1.088151 2.139733 3.481309 4.692674 5.560061 34 H 1.096729 2.117081 3.000788 4.314801 5.514873 35 H 1.090842 2.169227 2.714968 4.213172 5.046392 6 7 8 9 10 6 C 0.000000 7 C 1.419289 0.000000 8 C 2.430312 1.381812 0.000000 9 C 2.801400 2.406287 1.393713 0.000000 10 C 2.432944 2.796779 2.421342 1.395842 0.000000 11 C 1.421129 2.438169 2.791822 2.403234 1.379287 12 H 2.168814 3.419415 3.872776 3.382799 2.133652 13 H 3.413748 3.878590 3.400894 2.153051 1.082588 14 H 3.884775 3.384836 2.148702 1.083419 2.150052 15 H 3.409995 2.135706 1.082375 2.151290 3.401435 16 H 2.175155 1.082263 2.131239 3.382023 3.878375 17 C 2.494518 3.728752 4.871951 5.122943 4.342811 18 C 3.767003 4.963000 6.175369 6.451754 5.617190 19 C 4.902137 6.152166 7.295003 7.441374 6.483301 20 C 5.118911 6.380022 7.374255 7.367465 6.348047 21 C 4.305595 5.506511 6.358764 6.279127 5.300648 22 C 2.937874 4.128577 5.025069 5.052378 4.177963 23 H 2.636467 3.631426 4.325075 4.293042 3.534032 24 H 4.951992 6.066078 6.757150 6.557953 5.587510 25 H 6.176316 7.435658 8.393855 8.327752 7.267410 26 H 5.851928 7.084688 8.266062 8.436296 7.466792 27 H 4.092182 5.168178 6.444575 6.835650 6.090821 28 H 3.090983 3.766896 5.020781 5.623102 5.208251 29 H 2.557408 2.552292 3.794920 4.717091 4.727297 30 H 3.949846 4.402714 5.765855 6.610232 6.346356 31 H 4.644184 4.978421 6.336281 7.244754 7.039577 32 O 3.993558 3.384010 4.464761 5.739793 6.130655 33 H 6.187672 5.737290 6.794536 8.065460 8.411330 34 H 6.383273 6.143276 7.333903 8.545134 8.736885 35 H 6.029656 5.998313 7.247567 8.358949 8.407357 11 12 13 14 15 11 C 0.000000 12 H 1.082063 0.000000 13 H 2.136258 2.455533 0.000000 14 H 3.382085 4.273170 2.476233 0.000000 15 H 3.873946 4.955086 4.293868 2.475452 0.000000 16 H 3.425333 4.325276 4.960442 4.270615 2.446566 17 C 2.987123 2.731205 5.011569 6.181676 5.803613 18 C 4.240035 3.795471 6.209829 7.513485 7.084425 19 C 5.146823 4.522854 6.933450 8.469366 8.233059 20 C 5.128799 4.458317 6.682997 8.330589 8.330419 21 C 4.198633 3.644953 5.636492 7.195568 7.305448 22 C 2.999638 2.666137 4.696555 6.026045 5.973426 23 H 2.585832 2.544817 4.083643 5.208672 5.240695 24 H 4.678688 4.156436 5.803240 7.378791 7.675381 25 H 6.103035 5.375552 7.513411 9.257116 9.350737 26 H 6.121366 5.459359 7.894079 9.469923 9.193674 27 H 4.723872 4.359722 6.735697 7.906784 7.299204 28 H 4.038468 4.106043 6.019430 6.657406 5.744986 29 H 3.828852 4.335367 5.707490 5.701050 4.315498 30 H 5.138021 5.293730 7.259205 7.666958 6.336233 31 H 5.862256 6.018269 7.957980 8.284232 6.836217 32 O 5.407101 6.084222 7.203984 6.612087 4.539609 33 H 7.586715 8.142169 9.472176 8.923573 6.782743 34 H 7.777281 8.200307 9.771781 9.470813 7.451813 35 H 7.358433 7.688285 9.406774 9.330841 7.493880 16 17 18 19 20 16 H 0.000000 17 C 4.027267 0.000000 18 C 5.123781 1.416464 0.000000 19 C 6.363789 2.430163 1.378128 0.000000 20 C 6.710278 2.801777 2.403324 1.397765 0.000000 21 C 5.939567 2.434325 2.792047 2.422670 1.393140 22 C 4.584228 1.418654 2.430640 2.790954 2.401937 23 H 4.186682 2.167192 3.411808 3.870370 3.379281 24 H 6.555164 3.414630 3.873809 3.402729 2.151009 25 H 7.770846 3.885264 3.381627 2.151084 1.083490 26 H 7.236210 3.411281 2.136870 1.082366 2.153333 27 H 5.202906 2.166562 1.079692 2.126103 3.378580 28 H 3.689718 2.815379 2.865221 4.208451 5.212360 29 H 2.178428 3.446552 4.036485 5.408385 6.172477 30 H 3.941826 2.849234 2.833905 3.824461 4.609049 31 H 4.424935 3.885573 3.587007 4.687103 5.773899 32 O 2.360674 4.758426 5.362086 6.591741 7.226316 33 H 4.735914 6.212707 6.480206 7.431674 8.061856 34 H 5.206460 6.154805 6.112166 7.101423 7.999360 35 H 5.171217 5.350606 5.287701 6.072027 6.801410 21 22 23 24 25 21 C 0.000000 22 C 1.381603 0.000000 23 H 2.133534 1.081493 0.000000 24 H 1.082399 2.138355 2.455257 0.000000 25 H 2.148799 3.382263 4.271204 2.476062 0.000000 26 H 3.401189 3.873228 4.952635 4.293772 2.474953 27 H 3.871636 3.414312 4.313341 4.953444 4.267239 28 H 5.208551 4.197678 4.671622 6.221600 6.229508 29 H 5.828346 4.583372 4.685772 6.710946 7.241753 30 H 4.610828 3.841248 4.316942 5.514006 5.524591 31 H 5.965779 5.155673 5.679820 6.960392 6.677130 32 O 6.799760 5.622238 5.551185 7.553128 8.238024 33 H 7.839214 6.956815 7.011408 8.532931 8.910975 34 H 8.026161 7.178101 7.447977 8.875285 8.847570 35 H 6.833731 6.162461 6.471052 7.601824 7.568101 26 27 28 29 30 26 H 0.000000 27 H 2.448741 0.000000 28 H 4.693442 2.259626 0.000000 29 H 6.062940 3.704152 1.719657 0.000000 30 H 4.345868 2.681373 2.825979 3.016634 0.000000 31 H 4.951619 2.888669 2.348841 2.767342 1.744222 32 O 7.239720 5.131630 3.720811 2.359752 3.067232 33 H 7.893085 6.234172 5.516858 4.658382 3.655402 34 H 7.377563 5.590455 4.836655 4.348768 3.437820 35 H 6.389647 5.006266 4.870720 4.579401 2.540486 31 32 33 34 35 31 H 0.000000 32 O 3.111116 0.000000 33 H 3.793193 2.567446 0.000000 34 H 2.788548 2.913079 1.767272 0.000000 35 H 2.799904 3.228537 1.795199 1.759740 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -4.633549 -0.019795 -0.801818 2 6 0 -3.338734 -0.538203 -0.238510 3 6 0 -2.469646 0.486904 0.510528 4 6 0 -1.226600 -0.147730 1.161756 5 6 0 0.109948 0.033109 0.512606 6 6 0 0.899942 -1.144815 0.253409 7 6 0 0.299903 -2.367515 -0.145764 8 6 0 1.079397 -3.483875 -0.381422 9 6 0 2.455940 -3.435783 -0.168703 10 6 0 3.065412 -2.253848 0.255503 11 6 0 2.307975 -1.116635 0.443828 12 1 0 2.776684 -0.216115 0.818309 13 1 0 4.129614 -2.232495 0.453024 14 1 0 3.055658 -4.325110 -0.321128 15 1 0 0.614652 -4.398638 -0.726034 16 1 0 -0.762862 -2.412917 -0.345171 17 6 0 0.617690 1.332781 0.186524 18 6 0 0.122088 2.496575 0.823965 19 6 0 0.612903 3.742732 0.499263 20 6 0 1.582498 3.872256 -0.499163 21 6 0 2.055318 2.749288 -1.174605 22 6 0 1.582097 1.494799 -0.841216 23 1 0 1.900948 0.634899 -1.414393 24 1 0 2.773280 2.859931 -1.977025 25 1 0 1.953868 4.855631 -0.761859 26 1 0 0.252457 4.620430 1.020070 27 1 0 -0.614758 2.407165 1.608057 28 1 0 -1.069421 0.266924 2.172465 29 1 0 -1.412628 -1.200381 1.343943 30 1 0 -2.201169 1.255033 -0.221056 31 1 0 -3.104414 0.987455 1.246888 32 8 0 -3.013488 -1.701158 -0.315846 33 1 0 -4.985095 -0.672118 -1.598664 34 1 0 -5.380732 -0.033267 0.000896 35 1 0 -4.553675 1.011357 -1.148635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4008796 0.3933455 0.2158812 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1212.8971701907 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 8.91D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000777 0.000756 0.001221 Ang= 0.19 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) = -733.227531424 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 -0.000670524 0.000523826 -0.001461638 2 6 0.000133970 0.005675786 0.000659875 3 6 -0.000284473 -0.006117858 0.000860340 4 6 0.003695291 0.008360168 -0.000775674 5 6 -0.007528841 -0.008093565 0.005986424 6 6 0.002302562 0.002284801 0.000111372 7 6 -0.000421076 -0.000799015 -0.000990992 8 6 0.000304550 0.000087790 -0.001616806 9 6 0.000852544 0.000627808 0.001381900 10 6 -0.000597155 0.000092771 0.001301235 11 6 0.000586040 0.000301721 -0.001209694 12 1 -0.000281869 -0.000274733 0.000103337 13 1 0.000020547 -0.000246551 -0.000028593 14 1 0.000169113 -0.000173003 0.000021058 15 1 -0.000010251 -0.000033523 -0.000082650 16 1 0.000094354 0.002053582 -0.001493509 17 6 -0.000389773 -0.000213606 -0.002556381 18 6 0.000584525 0.001361486 0.000539549 19 6 0.000450561 0.000191657 0.000200119 20 6 0.000498045 -0.000327337 -0.000253900 21 6 0.000301922 -0.000556530 -0.000742426 22 6 -0.000390525 -0.000702411 0.000683160 23 1 0.000393389 0.000609525 -0.000075573 24 1 0.000062492 0.000176277 0.000168999 25 1 -0.000060258 0.000142587 0.000208973 26 1 -0.000090502 -0.000108522 -0.000195217 27 1 -0.000276141 0.001312914 -0.000525349 28 1 0.000322080 -0.001920125 -0.003302428 29 1 -0.002202749 -0.002305020 0.000920060 30 1 0.000852617 0.001511930 -0.000370704 31 1 -0.000130288 0.000534848 0.000922733 32 8 0.001182536 -0.002381533 0.001007393 33 1 0.000223522 -0.000358989 0.000097223 34 1 0.000260811 -0.000484897 0.000327528 35 1 0.000042954 -0.000752256 0.000180256 ------------------------------------------------------------------- Cartesian Forces: Max 0.008360168 RMS 0.001948909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005176257 RMS 0.001184932 Search for a local minimum. Step number 21 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -9.66D-04 DEPred=-8.08D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 1.6971D+00 1.2983D+00 Trust test= 1.20D+00 RLast= 4.33D-01 DXMaxT set to 1.30D+00 ITU= 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00380 0.00623 0.00667 0.01287 Eigenvalues --- 0.01558 0.01623 0.01795 0.01907 0.01990 Eigenvalues --- 0.02032 0.02063 0.02130 0.02155 0.02189 Eigenvalues --- 0.02200 0.02232 0.02241 0.02248 0.02271 Eigenvalues --- 0.02290 0.02293 0.02390 0.02752 0.03166 Eigenvalues --- 0.03392 0.03805 0.04491 0.05157 0.05843 Eigenvalues --- 0.07001 0.07605 0.09157 0.09422 0.13180 Eigenvalues --- 0.14907 0.15496 0.15910 0.15961 0.15985 Eigenvalues --- 0.15995 0.15996 0.15997 0.16000 0.16001 Eigenvalues --- 0.16005 0.16040 0.16419 0.16524 0.21297 Eigenvalues --- 0.21888 0.21987 0.22016 0.22073 0.22836 Eigenvalues --- 0.23529 0.24107 0.24698 0.25003 0.25362 Eigenvalues --- 0.25924 0.28181 0.28907 0.29574 0.31264 Eigenvalues --- 0.32244 0.33090 0.34362 0.34384 0.34496 Eigenvalues --- 0.34579 0.34841 0.35086 0.35270 0.35433 Eigenvalues --- 0.35577 0.35584 0.35600 0.35612 0.35673 Eigenvalues --- 0.35677 0.36265 0.37216 0.37930 0.38716 Eigenvalues --- 0.40049 0.40565 0.41249 0.44669 0.45012 Eigenvalues --- 0.45373 0.45505 0.47538 0.47728 0.48989 Eigenvalues --- 0.49190 0.64064 1.00135 4.25652 RFO step: Lambda=-2.15747381D-03 EMin= 3.19092456D-05 Quartic linear search produced a step of 0.49330. Iteration 1 RMS(Cart)= 0.12152595 RMS(Int)= 0.00356284 Iteration 2 RMS(Cart)= 0.00577167 RMS(Int)= 0.00019274 Iteration 3 RMS(Cart)= 0.00001379 RMS(Int)= 0.00019260 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84252 0.00121 -0.00234 -0.00406 -0.00640 2.83612 R2 2.05631 0.00013 -0.00022 -0.00044 -0.00067 2.05564 R3 2.07252 -0.00064 0.00027 -0.00164 -0.00137 2.07115 R4 2.06139 0.00017 -0.00001 0.00171 0.00170 2.06309 R5 2.90749 -0.00231 0.00232 -0.00377 -0.00145 2.90603 R6 2.28667 0.00007 0.00091 0.00346 0.00437 2.29104 R7 2.91044 -0.00120 0.00033 -0.00331 -0.00299 2.90745 R8 2.06778 -0.00025 0.00181 0.00242 0.00424 2.07201 R9 2.06639 -0.00032 -0.00180 -0.00436 -0.00616 2.06022 R10 2.82857 -0.00024 -0.00021 -0.00005 -0.00026 2.82831 R11 2.08571 -0.00153 0.00069 -0.00737 -0.00668 2.07903 R12 2.04918 0.00209 0.00126 0.01920 0.02046 2.06963 R13 2.72460 -0.00436 -0.00061 -0.01149 -0.01209 2.71251 R14 2.70784 0.00099 0.00144 0.01230 0.01373 2.72157 R15 2.68207 -0.00145 0.00137 0.00112 0.00251 2.68457 R16 2.68555 -0.00029 0.00139 0.00285 0.00424 2.68979 R17 2.61125 -0.00055 -0.00006 -0.00182 -0.00187 2.60938 R18 2.04518 0.00079 -0.00029 -0.00105 -0.00134 2.04385 R19 2.63374 0.00206 -0.00045 0.00302 0.00257 2.63631 R20 2.04539 0.00002 0.00005 0.00009 0.00013 2.04553 R21 2.63776 -0.00011 0.00039 -0.00073 -0.00035 2.63741 R22 2.04737 -0.00003 0.00001 0.00000 0.00002 2.04738 R23 2.60647 0.00100 -0.00004 0.00105 0.00100 2.60747 R24 2.04579 -0.00007 0.00013 -0.00021 -0.00009 2.04571 R25 2.04480 -0.00037 0.00316 0.00052 0.00368 2.04849 R26 2.67673 0.00161 -0.00046 0.00052 0.00007 2.67680 R27 2.68087 0.00055 0.00057 0.00048 0.00104 2.68191 R28 2.60428 0.00053 -0.00028 0.00174 0.00147 2.60576 R29 2.04032 0.00134 0.00096 0.00255 0.00351 2.04383 R30 2.64139 0.00027 0.00030 -0.00017 0.00013 2.64152 R31 2.04537 0.00003 0.00003 0.00016 0.00019 2.04557 R32 2.63265 0.00024 0.00029 -0.00009 0.00020 2.63285 R33 2.04750 -0.00011 -0.00004 -0.00045 -0.00048 2.04702 R34 2.61085 0.00076 0.00069 0.00262 0.00331 2.61416 R35 2.04544 -0.00001 0.00020 0.00014 0.00034 2.04578 R36 2.04373 -0.00060 0.00307 0.00085 0.00392 2.04764 A1 1.92381 -0.00019 -0.00001 -0.00149 -0.00154 1.92227 A2 1.88401 0.00030 -0.00157 0.00834 0.00676 1.89077 A3 1.96256 -0.00001 0.00061 -0.00914 -0.00855 1.95401 A4 1.88443 0.00014 0.00056 0.00966 0.01019 1.89462 A5 1.93640 -0.00040 0.00134 -0.00440 -0.00311 1.93329 A6 1.86941 0.00020 -0.00104 -0.00173 -0.00276 1.86665 A7 2.02520 0.00088 -0.00012 0.01057 0.01041 2.03562 A8 2.13965 -0.00043 -0.00209 -0.00529 -0.00741 2.13223 A9 2.11721 -0.00039 0.00188 -0.00441 -0.00256 2.11464 A10 1.96840 -0.00170 0.00402 0.00466 0.00870 1.97710 A11 1.85544 0.00089 -0.00070 0.01181 0.01116 1.86660 A12 1.88066 0.00153 -0.00229 -0.00239 -0.00467 1.87599 A13 1.95405 0.00086 -0.00328 -0.01035 -0.01369 1.94036 A14 1.95240 -0.00106 0.00122 -0.00606 -0.00486 1.94753 A15 1.84556 -0.00031 0.00076 0.00325 0.00396 1.84953 A16 2.08004 -0.00365 -0.00477 -0.01414 -0.01896 2.06109 A17 1.92553 -0.00189 -0.00095 -0.00833 -0.00926 1.91626 A18 1.90984 0.00119 -0.00933 -0.04031 -0.04980 1.86004 A19 1.79732 0.00426 0.00197 0.05766 0.05935 1.85667 A20 1.92126 -0.00026 0.01630 0.01328 0.02842 1.94968 A21 1.80830 0.00104 -0.00230 -0.00099 -0.00490 1.80340 A22 2.05841 0.00007 0.00254 0.01340 0.01592 2.07433 A23 2.12313 -0.00518 -0.00549 -0.01575 -0.02126 2.10186 A24 2.10128 0.00510 0.00314 0.00197 0.00509 2.10636 A25 2.12085 -0.00492 0.00174 0.00256 0.00430 2.12515 A26 2.09738 0.00311 0.00091 0.00015 0.00106 2.09844 A27 2.06422 0.00180 -0.00273 -0.00296 -0.00571 2.05851 A28 2.10072 -0.00087 0.00150 0.00076 0.00218 2.10290 A29 2.09800 -0.00103 0.00109 -0.00104 -0.00001 2.09799 A30 2.08132 0.00195 -0.00246 0.00166 -0.00085 2.08047 A31 2.09816 0.00016 0.00035 0.00171 0.00203 2.10019 A32 2.08848 -0.00016 0.00008 0.00051 0.00059 2.08908 A33 2.09652 0.00000 -0.00042 -0.00218 -0.00260 2.09392 A34 2.10233 0.00009 -0.00069 -0.00051 -0.00124 2.10109 A35 2.09085 0.00005 0.00033 0.00046 0.00081 2.09165 A36 2.08992 -0.00014 0.00034 0.00010 0.00046 2.09038 A37 2.09423 -0.00057 0.00027 -0.00163 -0.00142 2.09281 A38 2.09598 0.00024 -0.00032 -0.00004 -0.00034 2.09563 A39 2.09284 0.00033 0.00005 0.00176 0.00183 2.09467 A40 2.10534 -0.00061 0.00142 0.00319 0.00456 2.10990 A41 2.08523 0.00043 -0.00031 -0.00107 -0.00137 2.08387 A42 2.08926 0.00021 -0.00123 -0.00156 -0.00278 2.08648 A43 2.11627 -0.00124 -0.00529 -0.00227 -0.00766 2.10861 A44 2.10520 0.00139 0.00566 0.00359 0.00916 2.11436 A45 2.06013 -0.00012 -0.00054 0.00019 -0.00044 2.05969 A46 2.10866 -0.00015 0.00073 -0.00038 0.00035 2.10900 A47 2.09158 0.00029 -0.00011 0.00283 0.00271 2.09428 A48 2.08179 -0.00015 -0.00063 -0.00277 -0.00340 2.07838 A49 2.09340 0.00014 -0.00022 0.00113 0.00091 2.09431 A50 2.09587 -0.00015 -0.00011 -0.00163 -0.00174 2.09414 A51 2.09389 0.00000 0.00033 0.00051 0.00083 2.09473 A52 2.10256 0.00000 -0.00004 -0.00054 -0.00060 2.10196 A53 2.08869 0.00006 0.00012 0.00074 0.00084 2.08953 A54 2.09175 -0.00006 -0.00011 0.00002 -0.00010 2.09165 A55 2.09286 0.00033 -0.00017 0.00016 -0.00004 2.09281 A56 2.09688 -0.00017 -0.00013 -0.00031 -0.00046 2.09642 A57 2.09312 -0.00015 0.00028 0.00050 0.00076 2.09388 A58 2.10756 -0.00019 0.00003 0.00021 0.00023 2.10779 A59 2.08698 0.00009 0.00063 -0.00151 -0.00088 2.08610 A60 2.08642 0.00009 -0.00066 0.00149 0.00083 2.08725 D1 2.77358 -0.00080 -0.01346 0.02090 0.00744 2.78102 D2 -0.41849 0.00043 -0.02216 0.04043 0.01828 -0.40022 D3 -1.45525 -0.00056 -0.01372 0.03658 0.02288 -1.43237 D4 1.63586 0.00067 -0.02242 0.05611 0.03371 1.66957 D5 0.60302 -0.00013 -0.01564 0.03443 0.01876 0.62178 D6 -2.58905 0.00110 -0.02434 0.05396 0.02960 -2.55946 D7 3.05270 -0.00057 -0.00167 -0.01705 -0.01875 3.03395 D8 -1.08275 0.00005 -0.00375 -0.01893 -0.02265 -1.10539 D9 0.88924 0.00081 -0.00425 -0.01072 -0.01497 0.87426 D10 -0.03911 -0.00179 0.00700 -0.03628 -0.02931 -0.06842 D11 2.10862 -0.00116 0.00492 -0.03816 -0.03320 2.07542 D12 -2.20258 -0.00040 0.00441 -0.02995 -0.02553 -2.22811 D13 1.80264 -0.00176 -0.06113 -0.03714 -0.09794 1.70470 D14 -2.40780 -0.00022 -0.06275 0.02382 -0.03913 -2.44693 D15 -0.42912 0.00065 -0.07135 -0.00430 -0.07584 -0.50496 D16 -0.28913 -0.00232 -0.06073 -0.04831 -0.10865 -0.39777 D17 1.78362 -0.00078 -0.06236 0.01266 -0.04984 1.73378 D18 -2.52089 0.00010 -0.07095 -0.01547 -0.08655 -2.60744 D19 -2.35717 -0.00179 -0.06031 -0.04136 -0.10133 -2.45850 D20 -0.28443 -0.00025 -0.06194 0.01961 -0.04252 -0.32695 D21 1.69425 0.00063 -0.07053 -0.00852 -0.07923 1.61502 D22 -2.23330 0.00002 0.02572 -0.07058 -0.04459 -2.27789 D23 0.93769 0.00020 0.01968 -0.05598 -0.03604 0.90165 D24 1.91229 0.00134 0.02838 -0.09743 -0.06853 1.84376 D25 -1.19991 0.00151 0.02233 -0.08283 -0.05998 -1.25989 D26 -0.00683 -0.00176 0.02408 -0.12857 -0.10527 -0.11210 D27 -3.11903 -0.00158 0.01804 -0.11398 -0.09672 3.06743 D28 0.63904 -0.00159 -0.00628 -0.07866 -0.08492 0.55412 D29 -2.46081 -0.00137 -0.00388 -0.07159 -0.07543 -2.53624 D30 -2.53156 -0.00195 -0.00053 -0.09338 -0.09395 -2.62552 D31 0.65177 -0.00173 0.00188 -0.08632 -0.08446 0.56731 D32 0.36222 0.00129 -0.01322 0.09263 0.07944 0.44166 D33 -2.71769 0.00079 -0.00967 0.06324 0.05359 -2.66410 D34 -2.74927 0.00156 -0.01939 0.10740 0.08798 -2.66129 D35 0.45401 0.00107 -0.01585 0.07801 0.06213 0.51613 D36 -3.13583 -0.00013 -0.00194 0.00506 0.00313 -3.13270 D37 0.09162 -0.00095 -0.00349 -0.01382 -0.01732 0.07430 D38 -0.03520 -0.00032 -0.00422 -0.00181 -0.00601 -0.04121 D39 -3.09095 -0.00113 -0.00578 -0.02069 -0.02646 -3.11740 D40 3.09153 0.00002 0.00434 0.00586 0.01022 3.10176 D41 0.03813 -0.00026 0.00601 -0.00131 0.00472 0.04285 D42 -0.00966 0.00040 0.00657 0.01258 0.01913 0.00947 D43 -3.06306 0.00011 0.00825 0.00540 0.01363 -3.04944 D44 0.05237 0.00001 -0.00105 -0.01057 -0.01160 0.04077 D45 -3.09627 -0.00006 -0.00071 -0.00409 -0.00479 -3.10105 D46 3.10893 0.00068 0.00067 0.00799 0.00868 3.11761 D47 -0.03971 0.00060 0.00101 0.01448 0.01549 -0.02421 D48 -0.02469 0.00018 0.00422 0.01261 0.01683 -0.00786 D49 3.10299 0.00015 0.00245 0.01671 0.01914 3.12213 D50 3.12398 0.00026 0.00389 0.00608 0.00998 3.13397 D51 -0.03153 0.00022 0.00211 0.01018 0.01229 -0.01923 D52 -0.02035 -0.00011 -0.00184 -0.00177 -0.00362 -0.02397 D53 3.10337 0.00002 -0.00196 0.00377 0.00179 3.10516 D54 3.13515 -0.00007 -0.00006 -0.00587 -0.00593 3.12922 D55 -0.02431 0.00005 -0.00018 -0.00033 -0.00052 -0.02483 D56 0.03712 -0.00020 -0.00359 -0.01087 -0.01447 0.02265 D57 3.09032 0.00010 -0.00523 -0.00365 -0.00889 3.08144 D58 -3.08663 -0.00032 -0.00347 -0.01637 -0.01986 -3.10649 D59 -0.03343 -0.00002 -0.00510 -0.00916 -0.01427 -0.04770 D60 -3.13669 -0.00013 -0.00182 -0.01148 -0.01321 3.13329 D61 0.05713 -0.00003 -0.00162 -0.00429 -0.00582 0.05130 D62 -0.05523 0.00041 -0.00509 0.01729 0.01220 -0.04304 D63 3.13858 0.00051 -0.00489 0.02448 0.01958 -3.12502 D64 3.12066 -0.00006 0.00300 0.00331 0.00641 3.12707 D65 0.05102 -0.00004 0.00306 0.00030 0.00344 0.05446 D66 0.03881 -0.00051 0.00659 -0.02506 -0.01848 0.02033 D67 -3.03083 -0.00048 0.00665 -0.02808 -0.02145 -3.05228 D68 0.03449 -0.00009 0.00028 -0.00060 -0.00030 0.03419 D69 -3.10130 -0.00014 0.00077 -0.00156 -0.00079 -3.10209 D70 3.12415 -0.00017 0.00010 -0.00758 -0.00744 3.11671 D71 -0.01164 -0.00022 0.00058 -0.00854 -0.00793 -0.01957 D72 0.00400 -0.00015 0.00324 -0.00903 -0.00579 -0.00179 D73 3.12468 0.00011 0.00156 0.00308 0.00464 3.12932 D74 3.13980 -0.00011 0.00275 -0.00807 -0.00531 3.13449 D75 -0.02271 0.00016 0.00108 0.00403 0.00512 -0.01758 D76 -0.02030 0.00005 -0.00171 0.00126 -0.00046 -0.02076 D77 3.09366 0.00034 -0.00223 0.01637 0.01415 3.10781 D78 -3.14095 -0.00021 -0.00004 -0.01088 -0.01092 3.13132 D79 -0.02698 0.00007 -0.00055 0.00423 0.00369 -0.02329 D80 -0.00185 0.00028 -0.00328 0.01608 0.01281 0.01096 D81 3.06781 0.00025 -0.00330 0.01897 0.01572 3.08352 D82 -3.11587 -0.00001 -0.00277 0.00102 -0.00175 -3.11763 D83 -0.04621 -0.00004 -0.00278 0.00391 0.00115 -0.04506 Item Value Threshold Converged? Maximum Force 0.005176 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.494883 0.001800 NO RMS Displacement 0.122871 0.001200 NO Predicted change in Energy=-1.377795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097432 -1.024522 0.504759 2 6 0 0.172932 -0.465279 1.895437 3 6 0 1.347615 0.480849 2.195122 4 6 0 1.268437 1.125738 3.589755 5 6 0 2.060742 0.506770 4.698440 6 6 0 1.406407 0.227461 5.945115 7 6 0 0.030745 -0.121845 6.005822 8 6 0 -0.574802 -0.375056 7.220677 9 6 0 0.145690 -0.243398 8.408024 10 6 0 1.488391 0.136416 8.380555 11 6 0 2.116679 0.356084 7.171884 12 1 0 3.142898 0.705050 7.158503 13 1 0 2.033406 0.269862 9.306324 14 1 0 -0.342247 -0.426481 9.357872 15 1 0 -1.613923 -0.676877 7.249303 16 1 0 -0.538499 -0.251254 5.095338 17 6 0 3.466176 0.240974 4.530319 18 6 0 4.241007 0.988536 3.609851 19 6 0 5.588708 0.740998 3.455551 20 6 0 6.198409 -0.285450 4.182604 21 6 0 5.453457 -1.062477 5.067145 22 6 0 4.106674 -0.802934 5.247372 23 1 0 3.520221 -1.443884 5.894962 24 1 0 5.924002 -1.876208 5.604183 25 1 0 7.255029 -0.483497 4.049455 26 1 0 6.175229 1.344866 2.775057 27 1 0 3.789169 1.801273 3.057536 28 1 0 1.584838 2.177860 3.532215 29 1 0 0.204910 1.195364 3.841802 30 1 0 2.267205 -0.105384 2.081483 31 1 0 1.371944 1.232963 1.406251 32 8 0 -0.667649 -0.707169 2.734929 33 1 0 -0.513383 -1.924593 0.495700 34 1 0 -0.374318 -0.276387 -0.142520 35 1 0 1.087692 -1.224494 0.090880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500812 0.000000 3 C 2.585812 1.537807 0.000000 4 C 3.938536 2.569471 1.538555 0.000000 5 C 4.877130 3.516466 2.603040 1.496679 0.000000 6 C 5.733964 4.289667 3.759004 2.524610 1.435398 7 C 5.575030 4.127157 4.076619 2.987595 2.495054 8 C 6.780653 5.378237 5.448345 4.339758 3.753050 9 C 7.941919 6.516423 6.369404 5.133304 4.241602 10 C 8.081504 6.644489 6.196615 4.896826 3.744693 11 C 7.101689 5.682753 5.037378 3.760788 2.478661 12 H 7.519215 6.155505 5.282846 4.052968 2.694864 13 H 9.104447 7.676135 7.147308 5.830682 4.614051 14 H 8.884176 7.480298 7.415111 6.186668 5.325000 15 H 6.966955 5.648142 5.971246 4.994968 4.627211 16 H 4.698485 3.285013 3.536192 2.725418 2.736454 17 C 5.399541 4.276313 3.162117 2.549024 1.440193 18 C 5.555467 4.647799 3.260509 2.975802 2.484085 19 C 6.479069 5.763653 4.432068 4.339444 3.747823 20 C 7.162031 6.447468 5.297876 5.162125 4.244288 21 C 7.035894 6.188726 5.242929 4.948268 3.756195 22 C 6.214137 5.179171 4.310073 3.810913 2.490480 23 H 6.398877 5.306431 4.702512 4.121585 2.714184 24 H 7.789635 6.987155 6.174199 5.894394 4.628578 25 H 8.005546 7.402448 6.266263 6.216128 5.327516 26 H 6.907088 6.330713 4.938492 4.978791 4.618529 27 H 5.303839 4.423224 2.906624 2.663399 2.712151 28 H 4.651141 3.414485 2.173463 1.100174 2.092631 29 H 4.009402 2.558730 2.127878 1.095201 2.156873 30 H 2.835275 2.133101 1.096461 2.188169 2.695519 31 H 2.744687 2.135640 1.090223 2.188585 3.440974 32 O 2.379016 1.212367 2.400847 2.799769 3.573952 33 H 1.087798 2.135389 3.483891 4.696017 5.495513 34 H 1.096004 2.118592 3.000505 4.312132 5.475193 35 H 1.091742 2.160930 2.720954 4.218813 5.017341 6 7 8 9 10 6 C 0.000000 7 C 1.420615 0.000000 8 C 2.432133 1.380824 0.000000 9 C 2.806606 2.408021 1.395075 0.000000 10 C 2.438520 2.798355 2.421505 1.395657 0.000000 11 C 1.423373 2.437056 2.789447 2.402544 1.379814 12 H 2.171590 3.420224 3.871923 3.382915 2.134046 13 H 3.419452 3.880387 3.401263 2.152638 1.082542 14 H 3.890032 3.386469 2.150426 1.083427 2.150171 15 H 3.411910 2.135237 1.082445 2.150994 3.400813 16 H 2.175764 1.081557 2.129251 3.382612 3.879590 17 C 2.498895 3.756452 4.893569 5.128044 4.329767 18 C 3.750686 4.969902 6.171666 6.427421 5.573385 19 C 4.894210 6.175705 7.308256 7.424451 6.436908 20 C 5.131549 6.433581 7.423900 7.381825 6.323372 21 C 4.337440 5.583164 6.438180 6.324932 5.304506 22 C 2.973214 4.201467 5.098355 5.098254 4.189824 23 H 2.695203 3.733165 4.434988 4.375398 3.578248 24 H 4.995030 6.161946 6.863014 6.626951 5.606563 25 H 6.189133 7.493226 8.448352 8.342509 7.238566 26 H 5.834340 7.095334 8.263448 8.402871 7.405972 27 H 4.061102 5.149420 6.411894 6.788471 6.033230 28 H 3.107729 3.717873 4.978571 5.630910 5.261482 29 H 2.608516 2.539361 3.806700 4.787893 4.834147 30 H 3.972331 4.516909 5.878864 6.674204 6.351640 31 H 4.649033 4.978993 6.339014 7.260039 7.060942 32 O 3.934531 3.395452 4.498983 5.749835 6.101904 33 H 6.165472 5.823007 6.901460 8.115766 8.392008 34 H 6.362716 6.163609 7.366587 8.566406 8.734009 35 H 6.040019 6.108970 7.370172 8.427622 8.410194 11 12 13 14 15 11 C 0.000000 12 H 1.084012 0.000000 13 H 2.137803 2.456317 0.000000 14 H 3.381904 4.273620 2.476142 0.000000 15 H 3.871743 4.954323 4.293094 2.475060 0.000000 16 H 3.425036 4.327107 4.961719 4.270646 2.444843 17 C 2.968544 2.688350 4.986370 6.185051 5.834614 18 C 4.195335 3.725472 6.151406 7.486537 7.092208 19 C 5.100419 4.437920 6.862484 8.448469 8.263220 20 C 5.099791 4.378722 6.626320 8.341670 8.401808 21 C 4.192414 3.582823 5.607363 7.239132 7.406643 22 C 3.001191 2.618264 4.682352 6.068841 6.062082 23 H 2.615405 2.521275 4.096942 5.286352 5.364883 24 H 4.683644 4.100408 5.783442 7.446997 7.808016 25 H 6.071004 5.290410 7.447654 9.268287 9.430521 26 H 6.064784 5.368333 7.808186 9.431258 9.207454 27 H 4.670509 4.293868 6.668978 7.856572 7.273619 28 H 4.104742 4.212682 6.097704 6.665923 5.674358 29 H 3.930483 4.457880 5.836176 5.775534 4.292377 30 H 5.113492 5.215341 7.238356 7.736808 6.488153 31 H 5.879292 6.041803 7.986003 8.301837 6.834043 32 O 5.345050 6.006883 7.171716 6.636870 4.612583 33 H 7.529285 8.042161 9.430209 8.989534 6.955511 34 H 7.752780 8.163270 9.766073 9.501633 7.505736 35 H 7.327869 7.609094 9.383596 9.410563 7.670830 16 17 18 19 20 16 H 0.000000 17 C 4.074181 0.000000 18 C 5.156300 1.416501 0.000000 19 C 6.419979 2.431110 1.378906 0.000000 20 C 6.798542 2.804126 2.404685 1.397833 0.000000 21 C 6.046687 2.436484 2.792919 2.422405 1.393246 22 C 4.680288 1.419206 2.430820 2.791196 2.403513 23 H 4.305226 2.168851 3.414371 3.873380 3.383316 24 H 6.683062 3.417097 3.875125 3.402765 2.150976 25 H 7.866822 3.887351 3.382967 2.151450 1.083235 26 H 7.280484 3.411524 2.136602 1.082467 2.153986 27 H 5.205211 2.169781 1.081550 2.126250 3.380033 28 H 3.585040 2.878745 2.911314 4.254577 5.270288 29 H 2.053464 3.467098 4.048044 5.416726 6.183121 30 H 4.120264 2.748508 2.725521 3.692805 4.461109 31 H 4.411582 3.889685 3.625896 4.714102 5.771349 32 O 2.407502 4.605530 5.266479 6.462080 7.029677 33 H 4.894626 6.066689 6.386586 7.287084 7.831232 34 H 5.240491 6.070624 6.081245 7.038385 7.868133 35 H 5.351289 5.245322 5.217668 5.953429 6.613882 21 22 23 24 25 21 C 0.000000 22 C 1.383355 0.000000 23 H 2.137325 1.083567 0.000000 24 H 1.082581 2.140540 2.459598 0.000000 25 H 2.148620 3.383664 4.275164 2.475572 0.000000 26 H 3.401459 3.873539 4.955805 4.294461 2.476484 27 H 3.874203 3.417321 4.319069 4.956490 4.268051 28 H 5.274657 4.264570 4.737648 6.289425 6.285016 29 H 5.843506 4.603540 4.708756 6.726705 7.250233 30 H 4.470169 3.727342 4.231342 5.377491 5.375339 31 H 5.943899 5.135935 5.650586 6.928983 6.674088 32 O 6.559986 5.395896 5.297811 7.283483 8.034104 33 H 7.566012 6.721713 6.756705 8.218203 8.663380 34 H 7.856304 7.029045 7.278851 8.674841 8.707611 35 H 6.621886 5.990106 6.297039 7.362822 7.365829 26 27 28 29 30 26 H 0.000000 27 H 2.445686 0.000000 28 H 4.726400 2.286092 0.000000 29 H 6.066713 3.718752 1.722017 0.000000 30 H 4.225745 2.627621 2.789884 3.007280 0.000000 31 H 4.995768 2.982062 2.336210 2.700980 1.746024 32 O 7.144049 5.124410 3.746032 2.367733 3.066351 33 H 7.786036 6.241557 5.518430 4.631034 3.681833 34 H 7.351005 5.647270 4.833767 4.286768 3.457322 35 H 6.299956 5.025365 4.864767 4.550213 2.570245 31 32 33 34 35 31 H 0.000000 32 O 3.112786 0.000000 33 H 3.788630 2.553442 0.000000 34 H 2.779615 2.924266 1.772920 0.000000 35 H 2.801802 3.215563 1.793728 1.758083 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.133873 -3.346801 -0.817422 2 6 0 -1.863200 -2.749098 -0.287728 3 6 0 -2.004771 -1.491648 0.586130 4 6 0 -0.675609 -1.031826 1.209866 5 6 0 0.080340 0.065530 0.528397 6 6 0 1.479262 -0.117624 0.264128 7 6 0 2.027114 -1.399566 -0.009059 8 6 0 3.378837 -1.547009 -0.249433 9 6 0 4.231280 -0.444918 -0.178938 10 6 0 3.726121 0.819879 0.125956 11 6 0 2.372192 0.988781 0.331470 12 1 0 1.993014 1.961587 0.622942 13 1 0 4.396625 1.665346 0.212594 14 1 0 5.293248 -0.572841 -0.351204 15 1 0 3.776694 -2.523679 -0.493390 16 1 0 1.379506 -2.261960 -0.090586 17 6 0 -0.576367 1.301190 0.187756 18 6 0 -1.714998 1.740064 0.907051 19 6 0 -2.338293 2.927853 0.587608 20 6 0 -1.872515 3.695382 -0.483786 21 6 0 -0.777996 3.269883 -1.233528 22 6 0 -0.130843 2.092872 -0.902608 23 1 0 0.685348 1.738857 -1.521173 24 1 0 -0.440948 3.852414 -2.081489 25 1 0 -2.372552 4.622066 -0.737987 26 1 0 -3.185126 3.268066 1.169728 27 1 0 -2.072980 1.169490 1.753245 28 1 0 -0.845681 -0.695856 2.243589 29 1 0 -0.061569 -1.930141 1.334164 30 1 0 -2.436439 -0.708462 -0.048307 31 1 0 -2.753168 -1.705746 1.349444 32 8 0 -0.778560 -3.248639 -0.497132 33 1 0 -2.921705 -3.972223 -1.681793 34 1 0 -3.573279 -3.973494 -0.032945 35 1 0 -3.872592 -2.581990 -1.064926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4085671 0.3904518 0.2190319 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1214.7875415377 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.27D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.57D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.913167 -0.002548 -0.004293 -0.407555 Ang= -48.11 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) = -733.228406505 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0044 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 0.001954554 0.000101192 -0.002458056 2 6 -0.001930719 0.003868047 0.005091682 3 6 0.003432776 -0.008087014 -0.000446030 4 6 -0.010115728 0.004514508 -0.004873815 5 6 -0.003702115 -0.003402810 0.004287179 6 6 0.001111265 0.001641082 0.001557341 7 6 -0.001318271 0.000719419 -0.000675955 8 6 0.000036822 -0.000298412 -0.000830143 9 6 0.000770074 0.000046373 0.000293523 10 6 -0.000014576 -0.000170633 0.000131580 11 6 0.002417176 0.000263884 -0.000479184 12 1 -0.001773304 -0.000806606 0.000181117 13 1 0.000033124 0.000257885 -0.000153894 14 1 -0.000025754 0.000114399 -0.000024313 15 1 0.000023016 0.000017420 -0.000197032 16 1 0.000949750 -0.000511882 -0.001451095 17 6 -0.001024788 0.001017371 -0.000834092 18 6 0.000288031 0.001339681 -0.000195240 19 6 0.000449034 -0.000261438 0.000504115 20 6 0.000070146 0.000022208 -0.000108296 21 6 -0.000497534 0.000421362 -0.000356682 22 6 -0.001791671 -0.000914985 0.000477371 23 1 0.000888116 0.001022487 -0.001001815 24 1 -0.000218487 0.000049647 -0.000038190 25 1 0.000007901 -0.000074673 -0.000057146 26 1 -0.000005018 -0.000041278 0.000007236 27 1 -0.000194706 0.000038259 0.000039861 28 1 0.003575163 -0.001718755 -0.000249843 29 1 0.005569628 -0.001406520 0.004502213 30 1 -0.001505538 0.001581336 -0.002173735 31 1 0.000576010 0.002111616 -0.000630460 32 8 0.002660737 -0.000224000 0.000306495 33 1 -0.000243393 -0.000053761 -0.000187100 34 1 -0.000210399 -0.000449737 0.000210968 35 1 -0.000241324 -0.000725672 -0.000168566 ------------------------------------------------------------------- Cartesian Forces: Max 0.010115728 RMS 0.002072347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005180301 RMS 0.001244428 Search for a local minimum. Step number 22 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -8.75D-04 DEPred=-1.38D-03 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 2.1835D+00 1.2091D+00 Trust test= 6.35D-01 RLast= 4.03D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00387 0.00617 0.00939 0.01252 Eigenvalues --- 0.01561 0.01637 0.01822 0.01902 0.01998 Eigenvalues --- 0.02039 0.02127 0.02138 0.02166 0.02193 Eigenvalues --- 0.02214 0.02233 0.02241 0.02264 0.02280 Eigenvalues --- 0.02292 0.02299 0.02457 0.02766 0.03125 Eigenvalues --- 0.03583 0.03767 0.04326 0.05193 0.05748 Eigenvalues --- 0.07057 0.07591 0.09353 0.10248 0.13234 Eigenvalues --- 0.14427 0.15492 0.15912 0.15964 0.15976 Eigenvalues --- 0.15998 0.15999 0.15999 0.16002 0.16005 Eigenvalues --- 0.16010 0.16037 0.16249 0.16442 0.21201 Eigenvalues --- 0.21903 0.21988 0.22018 0.22062 0.23082 Eigenvalues --- 0.23526 0.24060 0.24525 0.24992 0.25310 Eigenvalues --- 0.25643 0.27992 0.28808 0.29919 0.31079 Eigenvalues --- 0.32228 0.33871 0.34329 0.34377 0.34427 Eigenvalues --- 0.34549 0.34635 0.35086 0.35270 0.35574 Eigenvalues --- 0.35579 0.35599 0.35611 0.35673 0.35677 Eigenvalues --- 0.35940 0.36263 0.37219 0.37953 0.38667 Eigenvalues --- 0.39974 0.40377 0.41467 0.44669 0.45008 Eigenvalues --- 0.45369 0.45517 0.47543 0.47647 0.49011 Eigenvalues --- 0.49221 0.61372 1.00192 4.25180 RFO step: Lambda=-2.67808700D-03 EMin= 2.85738596D-05 Quartic linear search produced a step of -0.21522. Iteration 1 RMS(Cart)= 0.14531923 RMS(Int)= 0.00556524 Iteration 2 RMS(Cart)= 0.00922581 RMS(Int)= 0.00014942 Iteration 3 RMS(Cart)= 0.00004920 RMS(Int)= 0.00014290 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83612 0.00277 0.00138 0.00651 0.00789 2.84401 R2 2.05564 0.00018 0.00014 0.00066 0.00080 2.05644 R3 2.07115 -0.00034 0.00029 -0.00081 -0.00052 2.07063 R4 2.06309 -0.00002 -0.00037 -0.00082 -0.00119 2.06190 R5 2.90603 -0.00361 0.00031 -0.01728 -0.01697 2.88907 R6 2.29104 -0.00159 -0.00094 0.00061 -0.00033 2.29071 R7 2.90745 0.00143 0.00064 0.00577 0.00642 2.91387 R8 2.07201 -0.00188 -0.00091 -0.00359 -0.00450 2.06751 R9 2.06022 0.00193 0.00133 0.00485 0.00618 2.06640 R10 2.82831 -0.00127 0.00006 0.00485 0.00491 2.83322 R11 2.07903 -0.00060 0.00144 -0.00799 -0.00655 2.07247 R12 2.06963 -0.00446 -0.00440 -0.00349 -0.00790 2.06173 R13 2.71251 -0.00269 0.00260 -0.00961 -0.00701 2.70550 R14 2.72157 -0.00228 -0.00296 -0.00060 -0.00355 2.71802 R15 2.68457 -0.00092 -0.00054 -0.00094 -0.00147 2.68310 R16 2.68979 -0.00056 -0.00091 0.00066 -0.00025 2.68953 R17 2.60938 -0.00078 0.00040 -0.00079 -0.00039 2.60899 R18 2.04385 0.00078 0.00029 0.00135 0.00164 2.04548 R19 2.63631 0.00120 -0.00055 0.00215 0.00159 2.63790 R20 2.04553 -0.00003 -0.00003 -0.00002 -0.00004 2.04548 R21 2.63741 0.00036 0.00008 0.00094 0.00101 2.63842 R22 2.04738 -0.00003 -0.00000 0.00017 0.00016 2.04754 R23 2.60747 -0.00025 -0.00021 -0.00092 -0.00113 2.60634 R24 2.04571 -0.00008 0.00002 -0.00019 -0.00017 2.04553 R25 2.04849 -0.00194 -0.00079 -0.00386 -0.00466 2.04383 R26 2.67680 0.00076 -0.00001 0.00264 0.00263 2.67942 R27 2.68191 -0.00141 -0.00022 -0.00172 -0.00194 2.67997 R28 2.60576 0.00034 -0.00032 0.00011 -0.00020 2.60555 R29 2.04383 0.00009 -0.00076 0.00029 -0.00046 2.04337 R30 2.64152 -0.00022 -0.00003 -0.00016 -0.00020 2.64132 R31 2.04557 -0.00003 -0.00004 0.00001 -0.00003 2.04554 R32 2.63285 -0.00002 -0.00004 -0.00074 -0.00079 2.63207 R33 2.04702 0.00003 0.00010 -0.00002 0.00008 2.04710 R34 2.61416 -0.00054 -0.00071 -0.00032 -0.00103 2.61313 R35 2.04578 -0.00015 -0.00007 -0.00024 -0.00031 2.04547 R36 2.04764 -0.00168 -0.00084 -0.00334 -0.00418 2.04346 A1 1.92227 -0.00012 0.00033 -0.00394 -0.00361 1.91867 A2 1.89077 0.00007 -0.00145 0.00252 0.00105 1.89182 A3 1.95401 0.00078 0.00184 0.00400 0.00584 1.95985 A4 1.89462 -0.00035 -0.00219 -0.00490 -0.00710 1.88752 A5 1.93329 -0.00047 0.00067 -0.00181 -0.00113 1.93216 A6 1.86665 0.00008 0.00059 0.00420 0.00477 1.87142 A7 2.03562 -0.00035 -0.00224 0.00277 0.00053 2.03615 A8 2.13223 0.00174 0.00160 -0.00010 0.00150 2.13373 A9 2.11464 -0.00137 0.00055 -0.00252 -0.00196 2.11268 A10 1.97710 -0.00518 -0.00187 0.00407 0.00202 1.97912 A11 1.86660 0.00059 -0.00240 0.01964 0.01705 1.88365 A12 1.87599 0.00310 0.00101 0.00028 0.00116 1.87715 A13 1.94036 0.00347 0.00295 0.00912 0.01193 1.95229 A14 1.94753 -0.00037 0.00105 -0.02806 -0.02702 1.92051 A15 1.84953 -0.00134 -0.00085 -0.00401 -0.00481 1.84471 A16 2.06109 0.00010 0.00408 -0.04037 -0.03662 2.02446 A17 1.91626 -0.00033 0.00199 -0.02352 -0.02210 1.89416 A18 1.86004 0.00410 0.01072 0.03654 0.04729 1.90734 A19 1.85667 -0.00019 -0.01277 0.01869 0.00506 1.86173 A20 1.94968 -0.00478 -0.00612 -0.01295 -0.01834 1.93134 A21 1.80340 0.00120 0.00105 0.02945 0.03096 1.83436 A22 2.07433 -0.00054 -0.00343 0.01528 0.01184 2.08617 A23 2.10186 -0.00236 0.00458 -0.02714 -0.02258 2.07928 A24 2.10636 0.00290 -0.00109 0.01213 0.01103 2.11739 A25 2.12515 -0.00462 -0.00092 -0.01431 -0.01525 2.10990 A26 2.09844 0.00256 -0.00023 0.00682 0.00659 2.10503 A27 2.05851 0.00207 0.00123 0.00774 0.00896 2.06747 A28 2.10290 -0.00080 -0.00047 -0.00554 -0.00601 2.09689 A29 2.09799 -0.00106 0.00000 -0.00834 -0.00832 2.08967 A30 2.08047 0.00183 0.00018 0.01388 0.01407 2.09454 A31 2.10019 -0.00042 -0.00044 0.00012 -0.00033 2.09986 A32 2.08908 0.00001 -0.00013 -0.00032 -0.00045 2.08863 A33 2.09392 0.00041 0.00056 0.00021 0.00077 2.09469 A34 2.10109 0.00048 0.00027 0.00289 0.00315 2.10424 A35 2.09165 -0.00025 -0.00017 -0.00078 -0.00095 2.09071 A36 2.09038 -0.00023 -0.00010 -0.00213 -0.00223 2.08815 A37 2.09281 -0.00021 0.00031 -0.00159 -0.00128 2.09153 A38 2.09563 0.00028 0.00007 0.00030 0.00038 2.09601 A39 2.09467 -0.00007 -0.00039 0.00128 0.00089 2.09556 A40 2.10990 -0.00113 -0.00098 -0.00383 -0.00481 2.10509 A41 2.08387 0.00073 0.00029 0.00230 0.00260 2.08646 A42 2.08648 0.00039 0.00060 0.00167 0.00226 2.08874 A43 2.10861 0.00062 0.00165 0.00629 0.00792 2.11652 A44 2.11436 -0.00119 -0.00197 -0.00611 -0.00810 2.10626 A45 2.05969 0.00057 0.00010 -0.00049 -0.00039 2.05929 A46 2.10900 -0.00056 -0.00008 -0.00054 -0.00060 2.10840 A47 2.09428 0.00009 -0.00058 0.00248 0.00189 2.09618 A48 2.07838 0.00047 0.00073 -0.00184 -0.00111 2.07728 A49 2.09431 -0.00009 -0.00020 0.00073 0.00054 2.09484 A50 2.09414 0.00006 0.00037 0.00005 0.00043 2.09456 A51 2.09473 0.00002 -0.00018 -0.00079 -0.00097 2.09376 A52 2.10196 -0.00011 0.00013 -0.00089 -0.00076 2.10119 A53 2.08953 0.00007 -0.00018 0.00001 -0.00017 2.08936 A54 2.09165 0.00004 0.00002 0.00089 0.00092 2.09257 A55 2.09281 0.00042 0.00001 0.00101 0.00102 2.09384 A56 2.09642 -0.00004 0.00010 0.00015 0.00025 2.09667 A57 2.09388 -0.00038 -0.00016 -0.00116 -0.00132 2.09256 A58 2.10779 -0.00023 -0.00005 0.00041 0.00037 2.10816 A59 2.08610 0.00008 0.00019 -0.00083 -0.00064 2.08546 A60 2.08725 0.00015 -0.00018 0.00046 0.00027 2.08753 D1 2.78102 -0.00014 -0.00160 -0.03290 -0.03451 2.74651 D2 -0.40022 0.00060 -0.00393 -0.02861 -0.03255 -0.43277 D3 -1.43237 -0.00060 -0.00492 -0.03961 -0.04454 -1.47692 D4 1.66957 0.00015 -0.00725 -0.03532 -0.04258 1.62699 D5 0.62178 0.00000 -0.00404 -0.03052 -0.03455 0.58723 D6 -2.55946 0.00075 -0.00637 -0.02624 -0.03259 -2.59205 D7 3.03395 -0.00083 0.00404 0.00740 0.01138 3.04533 D8 -1.10539 0.00065 0.00487 0.03544 0.04034 -1.06505 D9 0.87426 0.00084 0.00322 0.04031 0.04355 0.91781 D10 -0.06842 -0.00165 0.00631 0.00310 0.00936 -0.05907 D11 2.07542 -0.00017 0.00715 0.03114 0.03832 2.11374 D12 -2.22811 0.00003 0.00549 0.03601 0.04153 -2.18658 D13 1.70470 -0.00141 0.02108 -0.19480 -0.17422 1.53048 D14 -2.44693 -0.00187 0.00842 -0.22012 -0.21141 -2.65835 D15 -0.50496 0.00143 0.01632 -0.17848 -0.16195 -0.66691 D16 -0.39777 -0.00105 0.02338 -0.22974 -0.20690 -0.60467 D17 1.73378 -0.00151 0.01073 -0.25505 -0.24409 1.48969 D18 -2.60744 0.00178 0.01863 -0.21341 -0.19463 -2.80206 D19 -2.45850 -0.00140 0.02181 -0.21243 -0.19106 -2.64956 D20 -0.32695 -0.00186 0.00915 -0.23775 -0.22826 -0.55520 D21 1.61502 0.00143 0.01705 -0.19611 -0.17880 1.43623 D22 -2.27789 0.00035 0.00960 0.13163 0.14099 -2.13690 D23 0.90165 0.00028 0.00776 0.12298 0.13056 1.03221 D24 1.84376 0.00088 0.01475 0.17615 0.19070 2.03446 D25 -1.25989 0.00080 0.01291 0.16750 0.18028 -1.07962 D26 -0.11210 0.00186 0.02266 0.13740 0.16040 0.04829 D27 3.06743 0.00178 0.02082 0.12875 0.14997 -3.06579 D28 0.55412 0.00036 0.01828 -0.04105 -0.02288 0.53124 D29 -2.53624 0.00001 0.01623 -0.04704 -0.03088 -2.56712 D30 -2.62552 0.00032 0.02022 -0.03326 -0.01297 -2.63848 D31 0.56731 -0.00003 0.01818 -0.03925 -0.02096 0.54635 D32 0.44166 0.00103 -0.01710 0.00671 -0.01043 0.43124 D33 -2.66410 0.00099 -0.01153 0.01700 0.00543 -2.65867 D34 -2.66129 0.00103 -0.01893 -0.00215 -0.02105 -2.68233 D35 0.51613 0.00099 -0.01337 0.00814 -0.00519 0.51094 D36 -3.13270 -0.00029 -0.00067 -0.00779 -0.00842 -3.14112 D37 0.07430 0.00012 0.00373 -0.00822 -0.00450 0.06980 D38 -0.04121 0.00007 0.00129 -0.00194 -0.00064 -0.04185 D39 -3.11740 0.00048 0.00569 -0.00237 0.00328 -3.11412 D40 3.10176 -0.00009 -0.00220 0.00095 -0.00121 3.10055 D41 0.04285 0.00003 -0.00102 -0.00105 -0.00203 0.04082 D42 0.00947 -0.00023 -0.00412 -0.00417 -0.00831 0.00116 D43 -3.04944 -0.00011 -0.00293 -0.00617 -0.00913 -3.05857 D44 0.04077 0.00010 0.00250 0.00639 0.00889 0.04966 D45 -3.10105 0.00010 0.00103 0.00326 0.00428 -3.09677 D46 3.11761 -0.00042 -0.00187 0.00600 0.00412 3.12173 D47 -0.02421 -0.00042 -0.00333 0.00287 -0.00049 -0.02470 D48 -0.00786 -0.00019 -0.00362 -0.00505 -0.00870 -0.01655 D49 3.12213 -0.00014 -0.00412 -0.00655 -0.01068 3.11144 D50 3.13397 -0.00019 -0.00215 -0.00191 -0.00408 3.12989 D51 -0.01923 -0.00014 -0.00265 -0.00341 -0.00606 -0.02530 D52 -0.02397 0.00003 0.00078 -0.00119 -0.00042 -0.02439 D53 3.10516 -0.00002 -0.00038 -0.00105 -0.00144 3.10373 D54 3.12922 -0.00002 0.00128 0.00030 0.00155 3.13077 D55 -0.02483 -0.00006 0.00011 0.00044 0.00054 -0.02429 D56 0.02265 0.00018 0.00312 0.00577 0.00888 0.03153 D57 3.08144 0.00008 0.00191 0.00780 0.00972 3.09116 D58 -3.10649 0.00022 0.00427 0.00563 0.00990 -3.09659 D59 -0.04770 0.00012 0.00307 0.00767 0.01074 -0.03697 D60 3.13329 0.00003 0.00284 0.01659 0.01948 -3.13042 D61 0.05130 0.00003 0.00125 0.01458 0.01586 0.06717 D62 -0.04304 0.00004 -0.00263 0.00650 0.00387 -0.03916 D63 -3.12502 0.00003 -0.00421 0.00449 0.00026 -3.12476 D64 3.12707 -0.00010 -0.00138 -0.01302 -0.01436 3.11271 D65 0.05446 0.00002 -0.00074 -0.01374 -0.01445 0.04002 D66 0.02033 -0.00014 0.00398 -0.00315 0.00082 0.02115 D67 -3.05228 -0.00003 0.00462 -0.00387 0.00073 -3.05155 D68 0.03419 0.00008 0.00006 -0.00491 -0.00483 0.02936 D69 -3.10209 -0.00003 0.00017 -0.00430 -0.00413 -3.10622 D70 3.11671 0.00007 0.00160 -0.00277 -0.00116 3.11556 D71 -0.01957 -0.00004 0.00171 -0.00216 -0.00045 -0.02002 D72 -0.00179 -0.00013 0.00125 -0.00016 0.00108 -0.00071 D73 3.12932 -0.00013 -0.00100 0.00063 -0.00037 3.12895 D74 3.13449 -0.00002 0.00114 -0.00076 0.00038 3.13487 D75 -0.01758 -0.00001 -0.00110 0.00003 -0.00107 -0.01865 D76 -0.02076 0.00001 0.00010 0.00345 0.00355 -0.01722 D77 3.10781 0.00002 -0.00304 0.00337 0.00033 3.10814 D78 3.13132 0.00000 0.00235 0.00266 0.00500 3.13633 D79 -0.02329 0.00001 -0.00079 0.00258 0.00179 -0.02150 D80 0.01096 0.00013 -0.00276 -0.00172 -0.00447 0.00649 D81 3.08352 0.00001 -0.00338 -0.00105 -0.00442 3.07911 D82 -3.11763 0.00011 0.00038 -0.00165 -0.00127 -3.11890 D83 -0.04506 -0.00000 -0.00025 -0.00098 -0.00122 -0.04628 Item Value Threshold Converged? Maximum Force 0.005180 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.663922 0.001800 NO RMS Displacement 0.147431 0.001200 NO Predicted change in Energy=-2.191175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052425 -1.154432 0.735348 2 6 0 0.203900 -0.488179 2.076297 3 6 0 1.342457 0.522585 2.215448 4 6 0 1.346792 1.257147 3.571182 5 6 0 2.093856 0.581945 4.681961 6 6 0 1.409219 0.254967 5.896081 7 6 0 0.023594 -0.054786 5.890826 8 6 0 -0.621405 -0.367413 7.070802 9 6 0 0.068228 -0.323767 8.283687 10 6 0 1.421837 0.016612 8.318904 11 6 0 2.092800 0.284536 7.144061 12 1 0 3.128731 0.593522 7.177534 13 1 0 1.940463 0.082344 9.266746 14 1 0 -0.453314 -0.543465 9.207662 15 1 0 -1.668011 -0.642952 7.052603 16 1 0 -0.510956 -0.108076 4.951115 17 6 0 3.495902 0.306715 4.516868 18 6 0 4.295615 1.068125 3.627415 19 6 0 5.635972 0.787531 3.466805 20 6 0 6.214767 -0.280319 4.158424 21 6 0 5.445270 -1.066204 5.012959 22 6 0 4.105132 -0.778843 5.196308 23 1 0 3.499623 -1.426745 5.815105 24 1 0 5.890515 -1.910998 5.522573 25 1 0 7.265653 -0.503512 4.019433 26 1 0 6.241814 1.397661 2.809232 27 1 0 3.870068 1.912829 3.103388 28 1 0 1.810614 2.241267 3.432836 29 1 0 0.318841 1.466955 3.870562 30 1 0 2.284230 -0.004031 2.034485 31 1 0 1.245063 1.243491 1.399034 32 8 0 -0.556616 -0.703654 2.995317 33 1 0 -0.482261 -2.095637 0.847033 34 1 0 -0.541755 -0.499036 0.088795 35 1 0 1.012164 -1.312306 0.240876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504986 0.000000 3 C 2.582105 1.528829 0.000000 4 C 3.941200 2.566524 1.541951 0.000000 5 C 4.770556 3.392135 2.579110 1.499277 0.000000 6 C 5.519100 4.073795 3.690953 2.532473 1.431688 7 C 5.271528 3.843302 3.947298 2.975360 2.480476 8 C 6.419612 5.063673 5.312561 4.331320 3.739048 9 C 7.593924 6.211049 6.258074 5.132418 4.230356 10 C 7.794674 6.380307 6.124906 4.907689 3.741465 11 C 6.877889 5.463264 4.991082 3.777295 2.479998 12 H 7.349882 5.978907 5.274287 4.076944 2.701663 13 H 8.824911 7.419144 7.090290 5.845686 4.614475 14 H 8.509357 7.161797 7.297418 6.184859 5.313811 15 H 6.567285 5.318987 5.815450 4.981938 4.612153 16 H 4.380063 2.986649 3.364037 2.686871 2.708065 17 C 5.319058 4.174389 3.159186 2.533045 1.438312 18 C 5.595398 4.644371 3.318495 2.955410 2.489213 19 C 6.512149 5.750510 4.479996 4.316074 3.750394 20 C 7.103238 6.364667 5.306526 5.138661 4.242582 21 C 6.883932 6.035732 5.213769 4.926885 3.749391 22 C 6.038681 5.003855 4.267507 3.794039 2.482243 23 H 6.145019 5.071625 4.627179 4.107693 2.700932 24 H 7.587702 6.799914 6.127335 5.872860 4.619093 25 H 7.952332 7.324232 6.276264 6.191427 5.325848 26 H 7.008760 6.367888 5.012189 4.955961 4.623642 27 H 5.439679 4.501172 3.018284 2.648712 2.723615 28 H 4.679578 3.445519 2.157562 1.096706 2.096161 29 H 4.095390 2.656152 2.163105 1.091023 2.142963 30 H 2.827036 2.136333 1.094078 2.197907 2.718223 31 H 2.759149 2.131053 1.093491 2.174572 3.454808 32 O 2.383609 1.212193 2.391304 2.792727 3.394486 33 H 1.088222 2.136780 3.472354 4.691224 5.339709 34 H 1.095730 2.122801 3.019374 4.333337 5.404826 35 H 1.091113 2.168237 2.715669 4.219598 4.947877 6 7 8 9 10 6 C 0.000000 7 C 1.419835 0.000000 8 C 2.427088 1.380616 0.000000 9 C 2.798902 2.408345 1.395919 0.000000 10 C 2.434551 2.802809 2.424885 1.396193 0.000000 11 C 1.423239 2.442815 2.792366 2.401598 1.379214 12 H 2.171051 3.423126 3.872765 3.381076 2.132848 13 H 3.416635 3.884587 3.404059 2.153275 1.082450 14 H 3.882408 3.386391 2.150679 1.083514 2.149365 15 H 3.407807 2.134758 1.082422 2.152202 3.403777 16 H 2.170676 1.082424 2.138347 3.389397 3.885001 17 C 2.501830 3.751715 4.891752 5.131801 4.340666 18 C 3.760233 4.963277 6.172095 6.441198 5.601280 19 C 4.904125 6.171237 7.312828 7.445610 6.472721 20 C 5.138023 6.432939 7.431203 7.402678 6.353735 21 C 4.337637 5.584638 6.444188 6.337307 5.318813 22 C 2.970925 4.203042 5.101289 5.102510 4.193260 23 H 2.684120 3.737750 4.436420 4.368630 3.559422 24 H 4.991285 6.164567 6.869117 6.636421 5.612863 25 H 6.196363 7.493389 8.457840 8.367742 7.273663 26 H 5.847081 7.090281 8.269234 8.428887 7.449561 27 H 4.074730 5.141662 6.411958 6.803812 6.065565 28 H 3.189684 3.808808 5.094577 5.757262 5.382740 29 H 2.600110 2.546436 3.806640 4.769190 4.807062 30 H 3.967952 4.470393 5.825739 6.638179 6.343348 31 H 4.607338 4.832567 6.184469 7.158190 7.030012 32 O 3.632891 3.023516 4.089845 5.338689 5.724826 33 H 5.881830 5.464505 6.460760 7.664619 7.994750 34 H 6.172471 5.846413 6.983702 8.219432 8.476808 35 H 5.881781 5.872016 7.085849 8.158128 8.196852 11 12 13 14 15 11 C 0.000000 12 H 1.081548 0.000000 13 H 2.137728 2.457253 0.000000 14 H 3.380345 4.271441 2.474934 0.000000 15 H 3.874571 4.955120 4.295296 2.475816 0.000000 16 H 3.426762 4.323945 4.966929 4.279144 2.457869 17 C 2.978478 2.701150 5.003106 6.190530 5.830765 18 C 4.222937 3.766989 6.190360 7.502579 7.086927 19 C 5.131207 4.482566 6.913276 8.473983 8.261501 20 C 5.120909 4.404797 6.670544 8.368235 8.405116 21 C 4.195849 3.578606 5.630056 7.256864 7.412021 22 C 2.995664 2.600385 4.689979 6.076660 6.065763 23 H 2.583362 2.464802 4.077028 5.283496 5.371236 24 H 4.676776 4.079088 5.796133 7.462854 7.815386 25 H 6.094484 5.318948 7.499011 9.300633 9.435567 26 H 6.102795 5.424019 7.869635 9.462167 9.205196 27 H 4.705003 4.346126 6.712751 7.873193 7.266267 28 H 4.204951 4.298285 6.221922 6.799170 5.789841 29 H 3.906513 4.426560 5.802207 5.755228 4.304031 30 H 5.121297 5.246065 7.240941 7.696726 6.419497 31 H 5.885880 6.112424 7.983278 8.188550 6.633816 32 O 5.020757 5.723232 6.795882 6.215268 4.207191 33 H 7.207546 7.768274 9.027998 8.503540 6.482700 34 H 7.571766 8.057070 9.525450 9.119404 7.055763 35 H 7.167401 7.498617 9.180039 9.118223 7.350579 16 17 18 19 20 16 H 0.000000 17 C 4.051608 0.000000 18 C 5.122377 1.417890 0.000000 19 C 6.386706 2.431813 1.378799 0.000000 20 C 6.774465 2.804518 2.404874 1.397728 0.000000 21 C 6.033113 2.435374 2.792275 2.421424 1.392829 22 C 4.671008 1.418181 2.430843 2.790731 2.403391 23 H 4.309305 2.165714 3.412326 3.870597 3.380961 24 H 6.675022 3.415240 3.874339 3.401917 2.150618 25 H 7.842197 3.887793 3.383024 2.151291 1.083280 26 H 7.242569 3.412655 2.136752 1.082453 2.153292 27 H 5.166384 2.171988 1.081305 2.125273 3.379440 28 H 3.635143 2.785286 2.754879 4.092416 5.126543 29 H 2.082518 3.443485 4.004112 5.375548 6.156117 30 H 4.041116 2.779737 2.780758 3.729918 4.476223 31 H 4.186599 3.957867 3.781839 4.874798 5.885082 32 O 2.044980 4.445095 5.204123 6.387025 6.883579 33 H 4.560122 5.921551 6.369302 7.253181 7.688360 34 H 4.878110 6.046465 6.194996 7.157550 7.890520 35 H 5.094744 5.203296 5.283574 6.016273 6.593880 21 22 23 24 25 21 C 0.000000 22 C 1.382809 0.000000 23 H 2.135174 1.081355 0.000000 24 H 1.082417 2.139115 2.456917 0.000000 25 H 2.148840 3.383746 4.273147 2.476177 0.000000 26 H 3.400225 3.873075 4.952995 4.293350 2.475337 27 H 3.873288 3.417700 4.317800 4.955433 4.267065 28 H 5.162062 4.182788 4.688526 6.184974 6.134767 29 H 5.831144 4.597523 4.719335 6.721850 7.222403 30 H 4.471207 3.730033 4.218339 5.367362 5.385544 31 H 6.003073 5.166151 5.631597 6.966678 6.794558 32 O 6.342315 5.155765 4.992709 7.029239 7.891563 33 H 7.317807 6.457113 6.401918 7.906140 8.522274 34 H 7.772615 6.910756 7.069937 8.537780 8.741028 35 H 6.518111 5.865777 6.105127 7.214781 7.351039 26 27 28 29 30 26 H 0.000000 27 H 2.444812 0.000000 28 H 4.553690 2.111341 0.000000 29 H 6.017710 3.660406 1.736821 0.000000 30 H 4.269362 2.707728 2.687203 3.065571 0.000000 31 H 5.194223 3.200545 2.334900 2.648825 1.743552 32 O 7.118203 5.143268 3.803651 2.498805 3.079460 33 H 7.827295 6.332591 5.545484 4.740839 3.665832 34 H 7.550831 5.862512 4.921942 4.348277 3.466545 35 H 6.425700 5.173306 4.842935 4.623809 2.558666 31 32 33 34 35 31 H 0.000000 32 O 3.096053 0.000000 33 H 3.799753 2.560912 0.000000 34 H 2.818838 2.913754 1.768501 0.000000 35 H 2.815612 3.227767 1.792858 1.760455 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -0.166543 -4.407917 -0.961536 2 6 0 0.344722 -3.146558 -0.319223 3 6 0 -0.620168 -2.410314 0.610428 4 6 0 0.021578 -1.207447 1.330768 5 6 0 -0.023707 0.098839 0.596332 6 6 0 1.197276 0.787691 0.305793 7 6 0 2.404624 0.072044 0.091107 8 6 0 3.573437 0.752009 -0.187505 9 6 0 3.590272 2.147754 -0.201799 10 6 0 2.423979 2.874413 0.045349 11 6 0 1.237824 2.210072 0.277551 12 1 0 0.345916 2.773862 0.515013 13 1 0 2.452909 3.956257 0.067109 14 1 0 4.518336 2.672954 -0.393800 15 1 0 4.480446 0.197430 -0.391009 16 1 0 2.392844 -1.010283 0.082771 17 6 0 -1.299607 0.651130 0.227828 18 6 0 -2.479117 0.318683 0.941024 19 6 0 -3.699337 0.843538 0.571327 20 6 0 -3.790316 1.686854 -0.539612 21 6 0 -2.653150 2.003366 -1.278966 22 6 0 -1.421992 1.498525 -0.902738 23 1 0 -0.552676 1.700072 -1.513473 24 1 0 -2.733205 2.631768 -2.156650 25 1 0 -4.753442 2.086950 -0.832539 26 1 0 -4.586492 0.607111 1.144706 27 1 0 -2.423305 -0.312235 1.817407 28 1 0 -0.501089 -1.051672 2.282250 29 1 0 1.046750 -1.458169 1.607340 30 1 0 -1.494107 -2.114188 0.022596 31 1 0 -0.988027 -3.133401 1.343605 32 8 0 1.475843 -2.745847 -0.490704 33 1 0 0.401346 -4.620587 -1.865140 34 1 0 -0.017190 -5.237483 -0.261437 35 1 0 -1.234402 -4.357697 -1.179899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4327302 0.3868704 0.2271921 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1223.5461801815 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.25D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.78D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.943159 0.000878 0.005617 -0.332292 Ang= 38.82 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) = -733.229214313 A.U. after 15 cycles NFock= 15 Conv=0.40D-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 0.000400821 -0.000315157 -0.000593288 2 6 -0.000120783 0.002135909 0.000290991 3 6 -0.000866949 -0.001728899 -0.000676706 4 6 -0.004056036 0.001126193 -0.001601758 5 6 -0.002354143 -0.000823903 0.002597326 6 6 0.001628497 0.001389121 0.000138431 7 6 -0.001989911 0.001725026 0.002331668 8 6 0.000264699 0.000124968 -0.000075240 9 6 -0.000045260 -0.000256222 0.000181954 10 6 0.000191084 -0.000140053 -0.000086918 11 6 0.000425732 -0.000132451 -0.000049740 12 1 -0.000407065 0.000175706 0.000206533 13 1 0.000052959 0.000065431 -0.000076706 14 1 -0.000013119 -0.000053217 -0.000020783 15 1 -0.000070064 0.000132161 0.000061668 16 1 0.001522334 -0.000698803 0.001974503 17 6 0.000856449 -0.000077617 -0.000331645 18 6 -0.000082092 0.000561693 0.000722127 19 6 0.000457812 -0.000295379 0.000433382 20 6 0.000138377 -0.000003415 -0.000171719 21 6 0.000143473 -0.000036989 -0.000256867 22 6 -0.000439647 -0.000152542 -0.000383691 23 1 0.000253055 0.000043666 -0.000329249 24 1 -0.000027537 -0.000044826 -0.000012951 25 1 -0.000012977 -0.000030203 0.000074264 26 1 -0.000065980 0.000047707 -0.000014268 27 1 0.000099820 0.000090132 0.000101233 28 1 0.001480773 -0.000855474 0.000225729 29 1 0.002847518 -0.001027539 -0.000017363 30 1 -0.000473724 0.000729905 -0.000686097 31 1 0.000127051 0.000537774 -0.000325629 32 8 0.000164761 -0.001631288 -0.003814036 33 1 -0.000123702 -0.000155378 -0.000169236 34 1 0.000083596 -0.000017662 0.000290230 35 1 0.000010179 -0.000408376 0.000063848 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056036 RMS 0.000982624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012503362 RMS 0.002042151 Search for a local minimum. Step number 23 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -8.08D-04 DEPred=-2.19D-03 R= 3.69D-01 Trust test= 3.69D-01 RLast= 7.38D-01 DXMaxT set to 1.30D+00 ITU= 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00429 0.00598 0.01026 0.01245 Eigenvalues --- 0.01562 0.01650 0.01788 0.01872 0.01976 Eigenvalues --- 0.02022 0.02077 0.02130 0.02167 0.02193 Eigenvalues --- 0.02221 0.02237 0.02242 0.02262 0.02288 Eigenvalues --- 0.02291 0.02310 0.02396 0.02951 0.03014 Eigenvalues --- 0.03453 0.03710 0.04515 0.05153 0.05693 Eigenvalues --- 0.07027 0.07505 0.08888 0.09347 0.11903 Eigenvalues --- 0.13220 0.15500 0.15869 0.15948 0.15967 Eigenvalues --- 0.15988 0.15998 0.15999 0.15999 0.16002 Eigenvalues --- 0.16006 0.16028 0.16056 0.16454 0.21197 Eigenvalues --- 0.21782 0.21981 0.22005 0.22050 0.22683 Eigenvalues --- 0.23540 0.24292 0.24718 0.24826 0.25248 Eigenvalues --- 0.27421 0.28220 0.28457 0.29613 0.31303 Eigenvalues --- 0.32058 0.33743 0.34198 0.34375 0.34385 Eigenvalues --- 0.34559 0.34638 0.35086 0.35272 0.35575 Eigenvalues --- 0.35578 0.35599 0.35611 0.35673 0.35677 Eigenvalues --- 0.36115 0.36361 0.37452 0.38509 0.38898 Eigenvalues --- 0.40164 0.40268 0.41375 0.44733 0.45023 Eigenvalues --- 0.45474 0.45506 0.47577 0.47625 0.48975 Eigenvalues --- 0.49266 0.68707 1.00032 4.25023 RFO step: Lambda=-2.31757765D-03 EMin= 1.30435996D-04 Quartic linear search produced a step of -0.31052. Iteration 1 RMS(Cart)= 0.09940024 RMS(Int)= 0.00128320 Iteration 2 RMS(Cart)= 0.00287005 RMS(Int)= 0.00011631 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00011631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84401 0.00072 -0.00245 0.01076 0.00831 2.85233 R2 2.05644 0.00018 -0.00025 0.00091 0.00066 2.05710 R3 2.07063 -0.00023 0.00016 -0.00132 -0.00116 2.06947 R4 2.06190 0.00004 0.00037 -0.00041 -0.00004 2.06186 R5 2.88907 0.00031 0.00527 -0.01367 -0.00841 2.88066 R6 2.29071 -0.00271 0.00010 -0.00309 -0.00299 2.28772 R7 2.91387 0.00535 -0.00199 0.01692 0.01492 2.92879 R8 2.06751 -0.00065 0.00140 -0.00699 -0.00559 2.06191 R9 2.06640 0.00059 -0.00192 0.00700 0.00508 2.07148 R10 2.83322 0.00473 -0.00152 0.00614 0.00462 2.83784 R11 2.07247 -0.00017 0.00203 -0.00345 -0.00141 2.07106 R12 2.06173 -0.00289 0.00245 -0.01738 -0.01492 2.04681 R13 2.70550 0.00261 0.00218 -0.00744 -0.00526 2.70024 R14 2.71802 0.00129 0.00110 -0.00436 -0.00325 2.71476 R15 2.68310 0.00055 0.00046 -0.00236 -0.00188 2.68121 R16 2.68953 0.00063 0.00008 -0.00094 -0.00086 2.68867 R17 2.60899 0.00002 0.00012 -0.00151 -0.00138 2.60761 R18 2.04548 -0.00243 -0.00051 -0.00088 -0.00139 2.04409 R19 2.63790 -0.00041 -0.00050 0.00231 0.00182 2.63972 R20 2.04548 0.00003 0.00001 0.00000 0.00001 2.04550 R21 2.63842 -0.00047 -0.00031 0.00117 0.00084 2.63926 R22 2.04754 -0.00000 -0.00005 -0.00003 -0.00008 2.04747 R23 2.60634 -0.00020 0.00035 -0.00031 0.00003 2.60636 R24 2.04553 -0.00004 0.00005 -0.00026 -0.00021 2.04532 R25 2.04383 -0.00033 0.00145 -0.00548 -0.00403 2.03980 R26 2.67942 -0.00000 -0.00082 0.00099 0.00018 2.67960 R27 2.67997 -0.00011 0.00060 -0.00312 -0.00252 2.67745 R28 2.60555 0.00050 0.00006 0.00106 0.00113 2.60668 R29 2.04337 -0.00002 0.00014 0.00169 0.00183 2.04520 R30 2.64132 -0.00022 0.00006 0.00028 0.00034 2.64166 R31 2.04554 -0.00000 0.00001 -0.00004 -0.00003 2.04551 R32 2.63207 -0.00022 0.00024 -0.00052 -0.00028 2.63179 R33 2.04710 -0.00002 -0.00003 0.00002 -0.00001 2.04709 R34 2.61313 0.00019 0.00032 -0.00017 0.00015 2.61328 R35 2.04547 0.00002 0.00010 -0.00024 -0.00014 2.04533 R36 2.04346 -0.00036 0.00130 -0.00436 -0.00306 2.04041 A1 1.91867 0.00022 0.00112 -0.00325 -0.00213 1.91653 A2 1.89182 -0.00032 -0.00033 0.00264 0.00231 1.89413 A3 1.95985 0.00019 -0.00181 0.00473 0.00291 1.96276 A4 1.88752 -0.00002 0.00221 -0.00517 -0.00296 1.88456 A5 1.93216 -0.00026 0.00035 -0.00392 -0.00357 1.92859 A6 1.87142 0.00019 -0.00148 0.00495 0.00346 1.87488 A7 2.03615 -0.00233 -0.00016 -0.00679 -0.00702 2.02913 A8 2.13373 -0.00242 -0.00047 -0.00030 -0.00084 2.13290 A9 2.11268 0.00475 0.00061 0.00783 0.00837 2.12105 A10 1.97912 0.01250 -0.00063 0.01895 0.01824 1.99737 A11 1.88365 -0.00378 -0.00529 0.00332 -0.00223 1.88142 A12 1.87715 -0.00427 -0.00036 0.00068 0.00046 1.87761 A13 1.95229 -0.00323 -0.00370 0.01766 0.01385 1.96614 A14 1.92051 -0.00336 0.00839 -0.02711 -0.01865 1.90186 A15 1.84471 0.00134 0.00149 -0.01609 -0.01456 1.83016 A16 2.02446 0.00628 0.01137 -0.00229 0.00876 2.03322 A17 1.89416 -0.00413 0.00686 -0.02996 -0.02306 1.87110 A18 1.90734 0.00104 -0.01469 0.06315 0.04845 1.95579 A19 1.86173 -0.00292 -0.00157 -0.03498 -0.03663 1.82510 A20 1.93134 -0.00224 0.00569 -0.02338 -0.01854 1.91280 A21 1.83436 0.00136 -0.00961 0.02718 0.01742 1.85178 A22 2.08617 0.00993 -0.00368 0.01907 0.01530 2.10148 A23 2.07928 -0.00470 0.00701 -0.02344 -0.01651 2.06278 A24 2.11739 -0.00527 -0.00342 0.00387 0.00037 2.11776 A25 2.10990 0.00696 0.00473 -0.00893 -0.00420 2.10570 A26 2.10503 -0.00491 -0.00205 0.00180 -0.00026 2.10477 A27 2.06747 -0.00206 -0.00278 0.00727 0.00452 2.07199 A28 2.09689 0.00098 0.00187 -0.00281 -0.00101 2.09589 A29 2.08967 -0.00063 0.00258 -0.01179 -0.00934 2.08033 A30 2.09454 -0.00037 -0.00437 0.01282 0.00830 2.10284 A31 2.09986 0.00026 0.00010 -0.00209 -0.00195 2.09790 A32 2.08863 -0.00009 0.00014 0.00060 0.00073 2.08935 A33 2.09469 -0.00018 -0.00024 0.00149 0.00123 2.09592 A34 2.10424 -0.00051 -0.00098 0.00267 0.00169 2.10594 A35 2.09071 0.00023 0.00029 -0.00170 -0.00140 2.08930 A36 2.08815 0.00029 0.00069 -0.00097 -0.00028 2.08788 A37 2.09153 0.00010 0.00040 -0.00054 -0.00016 2.09137 A38 2.09601 0.00005 -0.00012 0.00119 0.00108 2.09709 A39 2.09556 -0.00015 -0.00028 -0.00064 -0.00091 2.09465 A40 2.10509 0.00123 0.00149 -0.00487 -0.00338 2.10171 A41 2.08646 -0.00042 -0.00081 0.00352 0.00271 2.08917 A42 2.08874 -0.00080 -0.00070 0.00150 0.00079 2.08953 A43 2.11652 0.00059 -0.00246 0.00458 0.00214 2.11866 A44 2.10626 -0.00022 0.00251 -0.00731 -0.00478 2.10148 A45 2.05929 -0.00036 0.00012 0.00270 0.00282 2.06211 A46 2.10840 0.00002 0.00019 -0.00306 -0.00289 2.10551 A47 2.09618 0.00005 -0.00059 0.00051 -0.00008 2.09610 A48 2.07728 -0.00008 0.00034 0.00235 0.00270 2.07997 A49 2.09484 0.00020 -0.00017 0.00135 0.00117 2.09601 A50 2.09456 -0.00019 -0.00013 -0.00097 -0.00111 2.09345 A51 2.09376 -0.00002 0.00030 -0.00034 -0.00004 2.09372 A52 2.10119 -0.00025 0.00024 -0.00103 -0.00080 2.10039 A53 2.08936 0.00020 0.00005 0.00067 0.00073 2.09009 A54 2.09257 0.00005 -0.00028 0.00037 0.00009 2.09266 A55 2.09384 0.00009 -0.00032 0.00093 0.00059 2.09443 A56 2.09667 -0.00002 -0.00008 0.00059 0.00051 2.09718 A57 2.09256 -0.00007 0.00041 -0.00145 -0.00104 2.09153 A58 2.10816 0.00030 -0.00012 -0.00093 -0.00107 2.10710 A59 2.08546 -0.00004 0.00020 0.00000 0.00021 2.08567 A60 2.08753 -0.00027 -0.00009 0.00081 0.00073 2.08826 D1 2.74651 0.00000 0.01072 0.00749 0.01824 2.76475 D2 -0.43277 0.00030 0.01011 0.02977 0.03985 -0.39291 D3 -1.47692 -0.00009 0.01383 0.00095 0.01481 -1.46210 D4 1.62699 0.00020 0.01322 0.02324 0.03643 1.66342 D5 0.58723 0.00005 0.01073 0.01160 0.02236 0.60959 D6 -2.59205 0.00035 0.01012 0.03388 0.04397 -2.54808 D7 3.04533 0.00008 -0.00353 0.01051 0.00704 3.05237 D8 -1.06505 0.00171 -0.01253 0.04883 0.03631 -1.02874 D9 0.91781 -0.00068 -0.01352 0.03215 0.01864 0.93645 D10 -0.05907 -0.00005 -0.00291 -0.01131 -0.01421 -0.07327 D11 2.11374 0.00158 -0.01190 0.02702 0.01507 2.12881 D12 -2.18658 -0.00081 -0.01290 0.01034 -0.00261 -2.18919 D13 1.53048 0.00255 0.05410 -0.02155 0.03298 1.56346 D14 -2.65835 -0.00017 0.06565 -0.09115 -0.02537 -2.68371 D15 -0.66691 -0.00022 0.05029 -0.04193 0.00815 -0.65876 D16 -0.60467 0.00067 0.06425 -0.05365 0.01082 -0.59385 D17 1.48969 -0.00205 0.07580 -0.12325 -0.04752 1.44217 D18 -2.80206 -0.00210 0.06044 -0.07403 -0.01400 -2.81606 D19 -2.64956 0.00315 0.05933 -0.02726 0.03234 -2.61722 D20 -0.55520 0.00042 0.07088 -0.09686 -0.02600 -0.58121 D21 1.43623 0.00038 0.05552 -0.04764 0.00752 1.44375 D22 -2.13690 -0.00599 -0.04378 -0.04305 -0.08653 -2.22343 D23 1.03221 -0.00415 -0.04054 -0.02252 -0.06279 0.96942 D24 2.03446 -0.00252 -0.05922 0.02310 -0.03601 1.99845 D25 -1.07962 -0.00068 -0.05598 0.04363 -0.01226 -1.09188 D26 0.04829 -0.00143 -0.04981 0.02167 -0.02851 0.01978 D27 -3.06579 0.00041 -0.04657 0.04220 -0.00477 -3.07055 D28 0.53124 0.00002 0.00710 -0.02891 -0.02168 0.50956 D29 -2.56712 0.00051 0.00959 -0.03314 -0.02342 -2.59054 D30 -2.63848 -0.00185 0.00403 -0.05034 -0.04644 -2.68493 D31 0.54635 -0.00136 0.00651 -0.05457 -0.04819 0.49816 D32 0.43124 0.00064 0.00324 0.06184 0.06519 0.49643 D33 -2.65867 0.00055 -0.00169 0.06251 0.06094 -2.59773 D34 -2.68233 0.00227 0.00654 0.08251 0.08893 -2.59341 D35 0.51094 0.00217 0.00161 0.08318 0.08468 0.59562 D36 -3.14112 0.00030 0.00261 -0.00448 -0.00184 3.14023 D37 0.06980 0.00072 0.00140 0.02459 0.02587 0.09567 D38 -0.04185 -0.00026 0.00020 -0.00046 -0.00024 -0.04209 D39 -3.11412 0.00016 -0.00102 0.02861 0.02747 -3.08665 D40 3.10055 0.00004 0.00038 -0.00452 -0.00420 3.09635 D41 0.04082 0.00004 0.00063 -0.00660 -0.00600 0.03482 D42 0.00116 0.00029 0.00258 -0.00826 -0.00570 -0.00454 D43 -3.05857 0.00029 0.00284 -0.01034 -0.00750 -3.06607 D44 0.04966 0.00009 -0.00276 0.00820 0.00545 0.05511 D45 -3.09677 0.00013 -0.00133 0.00804 0.00674 -3.09003 D46 3.12173 -0.00035 -0.00128 -0.02193 -0.02333 3.09840 D47 -0.02470 -0.00031 0.00015 -0.02209 -0.02204 -0.04674 D48 -0.01655 0.00013 0.00270 -0.00777 -0.00509 -0.02164 D49 3.11144 0.00004 0.00332 -0.00720 -0.00388 3.10757 D50 3.12989 0.00009 0.00127 -0.00761 -0.00638 3.12351 D51 -0.02530 0.00000 0.00188 -0.00703 -0.00518 -0.03047 D52 -0.02439 -0.00007 0.00013 -0.00102 -0.00087 -0.02527 D53 3.10373 -0.00014 0.00045 -0.00056 -0.00010 3.10362 D54 3.13077 0.00001 -0.00048 -0.00158 -0.00207 3.12870 D55 -0.02429 -0.00005 -0.00017 -0.00112 -0.00130 -0.02560 D56 0.03153 -0.00013 -0.00276 0.00896 0.00621 0.03774 D57 3.09116 -0.00011 -0.00302 0.01114 0.00810 3.09926 D58 -3.09659 -0.00006 -0.00307 0.00849 0.00543 -3.09117 D59 -0.03697 -0.00005 -0.00333 0.01066 0.00732 -0.02965 D60 -3.13042 -0.00009 -0.00605 0.00163 -0.00445 -3.13487 D61 0.06717 0.00005 -0.00493 0.00580 0.00084 0.06801 D62 -0.03916 0.00001 -0.00120 0.00069 -0.00051 -0.03967 D63 -3.12476 0.00014 -0.00008 0.00485 0.00478 -3.11998 D64 3.11271 -0.00002 0.00446 -0.01042 -0.00598 3.10673 D65 0.04002 0.00017 0.00449 -0.00846 -0.00399 0.03602 D66 0.02115 -0.00013 -0.00025 -0.00984 -0.01009 0.01106 D67 -3.05155 0.00006 -0.00023 -0.00788 -0.00810 -3.05965 D68 0.02936 0.00011 0.00150 0.00847 0.00997 0.03933 D69 -3.10622 0.00005 0.00128 0.00225 0.00353 -3.10269 D70 3.11556 -0.00001 0.00036 0.00429 0.00464 3.12020 D71 -0.02002 -0.00007 0.00014 -0.00193 -0.00180 -0.02182 D72 -0.00071 -0.00009 -0.00034 -0.00880 -0.00914 -0.00985 D73 3.12895 -0.00006 0.00011 -0.00687 -0.00675 3.12220 D74 3.13487 -0.00003 -0.00012 -0.00258 -0.00270 3.13217 D75 -0.01865 0.00000 0.00033 -0.00065 -0.00032 -0.01897 D76 -0.01722 -0.00004 -0.00110 -0.00040 -0.00151 -0.01872 D77 3.10814 0.00000 -0.00010 0.00460 0.00450 3.11264 D78 3.13633 -0.00008 -0.00155 -0.00234 -0.00390 3.13243 D79 -0.02150 -0.00003 -0.00056 0.00267 0.00211 -0.01940 D80 0.00649 0.00015 0.00139 0.00980 0.01118 0.01767 D81 3.07911 -0.00003 0.00137 0.00781 0.00917 3.08828 D82 -3.11890 0.00011 0.00040 0.00479 0.00518 -3.11372 D83 -0.04628 -0.00007 0.00038 0.00280 0.00317 -0.04311 Item Value Threshold Converged? Maximum Force 0.012503 0.000450 NO RMS Force 0.002042 0.000300 NO Maximum Displacement 0.347319 0.001800 NO RMS Displacement 0.098607 0.001200 NO Predicted change in Energy=-1.579798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182506 -1.158760 0.613132 2 6 0 0.239976 -0.531617 1.984858 3 6 0 1.341412 0.497847 2.210202 4 6 0 1.285991 1.205045 3.588183 5 6 0 2.040867 0.549295 4.708594 6 6 0 1.389784 0.259836 5.947170 7 6 0 -0.002723 -0.009356 5.986658 8 6 0 -0.619354 -0.289102 7.188989 9 6 0 0.109565 -0.244061 8.379756 10 6 0 1.473095 0.058052 8.369171 11 6 0 2.116028 0.285614 7.170372 12 1 0 3.160637 0.557489 7.166517 13 1 0 2.022308 0.125322 9.299385 14 1 0 -0.389634 -0.434061 9.322419 15 1 0 -1.672007 -0.540648 7.206303 16 1 0 -0.552672 -0.081664 5.058017 17 6 0 3.440188 0.284292 4.520262 18 6 0 4.235683 1.088578 3.665282 19 6 0 5.576278 0.815264 3.489685 20 6 0 6.154535 -0.290589 4.119651 21 6 0 5.386279 -1.116187 4.936804 22 6 0 4.049364 -0.831278 5.146247 23 1 0 3.447008 -1.502068 5.740418 24 1 0 5.830558 -1.986822 5.401643 25 1 0 7.203706 -0.510481 3.963531 26 1 0 6.181154 1.457836 2.862871 27 1 0 3.807805 1.959902 3.186711 28 1 0 1.764030 2.184092 3.469579 29 1 0 0.268787 1.403619 3.902869 30 1 0 2.298811 0.007257 2.027861 31 1 0 1.256720 1.251867 1.419072 32 8 0 -0.551565 -0.812912 2.856589 33 1 0 -0.348802 -2.107541 0.663239 34 1 0 -0.377845 -0.492247 -0.050985 35 1 0 1.172753 -1.297935 0.176648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509386 0.000000 3 C 2.576440 1.524381 0.000000 4 C 3.956789 2.584722 1.549849 0.000000 5 C 4.810796 3.439522 2.594965 1.501721 0.000000 6 C 5.649946 4.200996 3.744852 2.543425 1.428904 7 C 5.498202 4.043026 4.040492 2.981314 2.474227 8 C 6.681406 5.280174 5.408532 4.339196 3.732566 9 C 7.820642 6.402687 6.334925 5.142281 4.223360 10 C 7.956280 6.528992 6.176055 4.920208 3.736778 11 C 6.987282 5.574673 5.024774 3.790302 2.477000 12 H 7.400110 6.046983 5.279981 4.091223 2.700989 13 H 8.971327 7.557153 7.131543 5.858821 4.610364 14 H 8.758094 7.365169 7.378930 6.194824 5.306760 15 H 6.876859 5.560508 5.926229 4.988786 4.605645 16 H 4.632237 3.205472 3.468925 2.682669 2.691960 17 C 5.287774 4.163572 3.128393 2.521333 1.436591 18 C 5.549270 4.627584 3.292875 2.952998 2.489286 19 C 6.423714 5.705674 4.435304 4.309083 3.749081 20 C 6.979579 6.292650 5.237726 5.120752 4.239637 21 C 6.765737 5.961555 5.138133 4.900944 3.744020 22 C 5.967325 4.959396 4.209505 3.769669 2.476203 23 H 6.088012 5.032997 4.571173 4.078060 2.692580 24 H 7.450907 6.711680 6.042459 5.842067 4.612371 25 H 7.806580 7.239415 6.201401 6.172785 5.322890 26 H 6.920381 6.326644 4.977013 4.955058 4.623214 27 H 5.430668 4.514590 3.028906 2.662806 2.725437 28 H 4.672812 3.449958 2.146639 1.095957 2.069869 29 H 4.170803 2.724836 2.199106 1.083126 2.125871 30 H 2.799964 2.128623 1.091118 2.212488 2.747120 31 H 2.759456 2.129483 1.096178 2.169814 3.453903 32 O 2.385701 1.210611 2.391499 2.825596 3.465001 33 H 1.088570 2.139363 3.469577 4.711801 5.397610 34 H 1.095118 2.127889 3.008171 4.346572 5.439537 35 H 1.091090 2.174153 2.718201 4.232765 4.970353 6 7 8 9 10 6 C 0.000000 7 C 1.418838 0.000000 8 C 2.424888 1.379888 0.000000 9 C 2.794700 2.407200 1.396881 0.000000 10 C 2.431820 2.803382 2.427279 1.396638 0.000000 11 C 1.422785 2.444850 2.795167 2.401886 1.379227 12 H 2.170558 3.423481 3.873700 3.379862 2.131575 13 H 3.414019 3.884977 3.406449 2.154239 1.082339 14 H 3.878160 3.384874 2.150653 1.083473 2.149561 15 H 3.405989 2.134553 1.082430 2.153823 3.406225 16 H 2.163412 1.081687 2.142083 3.391000 3.884197 17 C 2.498163 3.753689 4.891908 5.125222 4.328365 18 C 3.740717 4.955636 6.155152 6.405235 5.551617 19 C 4.886150 6.167668 7.300023 7.410797 6.420192 20 C 5.132801 6.440235 7.436828 7.395426 6.332129 21 C 4.345831 5.600768 6.467150 6.360678 5.336009 22 C 2.984186 4.219153 5.124810 5.130537 4.220818 23 H 2.716472 3.766891 4.483854 4.437027 3.638770 24 H 5.006551 6.187066 6.904943 6.681028 5.654664 25 H 6.191115 7.501786 8.464801 8.360673 7.250710 26 H 5.822828 7.081739 8.247059 8.378344 7.378655 27 H 4.044401 5.122285 6.377773 6.745528 5.993813 28 H 3.159316 3.777342 5.062728 5.722151 5.348896 29 H 2.596929 2.532270 3.801669 4.773125 4.817547 30 H 4.031266 4.579237 5.936393 6.723282 6.395045 31 H 4.637403 4.903033 6.259887 7.211442 7.055203 32 O 3.804118 3.277844 4.364477 5.591605 5.936866 33 H 6.045418 5.732446 6.779774 7.951559 8.209171 34 H 6.298254 6.068528 7.246849 8.448464 8.638740 35 H 5.981026 6.066168 7.307689 8.338584 8.309412 11 12 13 14 15 11 C 0.000000 12 H 1.079416 0.000000 13 H 2.137095 2.455948 0.000000 14 H 3.380470 4.270305 2.476066 0.000000 15 H 3.877268 4.956000 4.297961 2.476649 0.000000 16 H 3.423287 4.317748 4.966141 4.282043 2.465504 17 C 2.962513 2.674968 4.987551 6.184195 5.833514 18 C 4.174128 3.700869 6.129437 7.464260 7.077712 19 C 5.079500 4.406912 6.845388 8.436451 8.257687 20 C 5.093962 4.355004 6.639121 8.361550 8.416930 21 C 4.201001 3.567393 5.647101 7.284235 7.436483 22 C 3.013688 2.607681 4.719384 6.107609 6.087888 23 H 2.648034 2.521417 4.164662 5.356416 5.410866 24 H 4.700011 4.088616 5.844340 7.514941 7.850905 25 H 6.066471 5.267456 7.464748 9.294209 9.449591 26 H 6.037707 5.334371 7.778194 9.406395 9.194100 27 H 4.640571 4.269010 6.627100 7.810023 7.241424 28 H 4.174205 4.273605 6.188043 6.763780 5.761394 29 H 3.916479 4.441861 5.816465 5.760391 4.296456 30 H 5.153281 5.239398 7.277736 7.786724 6.548577 31 H 5.894871 6.094275 7.997159 8.247165 6.729235 32 O 5.189559 5.850976 7.001051 6.478943 4.499948 33 H 7.358352 7.855646 9.229889 8.819501 6.856946 34 H 7.679352 8.106487 9.673238 9.373592 7.371935 35 H 7.232534 7.500170 9.272093 9.318393 7.621167 16 17 18 19 20 16 H 0.000000 17 C 4.045495 0.000000 18 C 5.122257 1.417984 0.000000 19 C 6.389693 2.430412 1.379395 0.000000 20 C 6.775751 2.803330 2.406355 1.397909 0.000000 21 C 6.029599 2.433540 2.793138 2.420899 1.392684 22 C 4.663522 1.416844 2.431834 2.790478 2.403745 23 H 4.298913 2.163310 3.411692 3.869059 3.380129 24 H 6.670332 3.413014 3.875133 3.401753 2.150737 25 H 7.844946 3.886603 3.384538 2.151895 1.083276 26 H 7.247974 3.411311 2.136602 1.082436 2.153414 27 H 5.165611 2.172825 1.082273 2.128259 3.382636 28 H 3.608863 2.742750 2.710631 4.050596 5.081650 29 H 2.053102 3.419334 3.986472 5.355963 6.128569 30 H 4.161815 2.755277 2.757150 3.678531 4.396692 31 H 4.277164 3.914219 3.734481 4.810056 5.801800 32 O 2.319700 4.461586 5.214153 6.371988 6.843970 33 H 4.843533 5.912185 6.343890 7.185970 7.585611 34 H 5.128454 6.006387 6.131418 7.049646 7.752861 35 H 5.318286 5.148949 5.219918 5.901936 6.432741 21 22 23 24 25 21 C 0.000000 22 C 1.382889 0.000000 23 H 2.134355 1.079736 0.000000 24 H 1.082343 2.138496 2.455823 0.000000 25 H 2.148763 3.384022 4.272394 2.476547 0.000000 26 H 3.399796 3.872774 4.951450 4.293477 2.476153 27 H 3.875142 3.418891 4.317039 4.957225 4.270642 28 H 5.115200 4.138408 4.645094 6.137267 6.090549 29 H 5.797168 4.564374 4.681954 6.683914 7.194481 30 H 4.388226 3.673133 4.168872 5.275604 5.298383 31 H 5.919068 5.101979 5.572751 6.875316 6.704236 32 O 6.298988 5.139204 4.977950 6.970428 7.839708 33 H 7.220616 6.408594 6.368086 7.787910 8.395410 34 H 7.648036 6.835667 7.013529 8.396974 8.578845 35 H 6.359710 5.761039 6.014103 7.033511 7.164702 26 27 28 29 30 26 H 0.000000 27 H 2.447391 0.000000 28 H 4.517358 2.075402 0.000000 29 H 6.003383 3.653352 1.741444 0.000000 30 H 4.227766 2.726320 2.665174 3.096203 0.000000 31 H 5.135857 3.183378 2.308893 2.677366 1.733676 32 O 7.105339 5.177025 3.836635 2.584703 3.079629 33 H 7.758261 6.339510 5.545964 4.817142 3.653002 34 H 7.437327 5.832270 4.913735 4.432313 3.425725 35 H 6.316181 5.159213 4.828821 4.690444 2.529530 31 32 33 34 35 31 H 0.000000 32 O 3.098333 0.000000 33 H 3.799291 2.554988 0.000000 34 H 2.806208 2.930357 1.766390 0.000000 35 H 2.837632 3.223446 1.790912 1.762187 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.123646 -3.934899 -0.894005 2 6 0 -1.055403 -3.041079 -0.312466 3 6 0 -1.533435 -1.948672 0.637202 4 6 0 -0.394997 -1.136779 1.305648 5 6 0 0.078304 0.083974 0.570180 6 6 0 1.467144 0.264384 0.286734 7 6 0 2.319873 -0.855170 0.106309 8 6 0 3.659019 -0.667524 -0.168590 9 6 0 4.194828 0.621983 -0.205420 10 6 0 3.382048 1.737364 0.008851 11 6 0 2.031051 1.569411 0.229906 12 1 0 1.411261 2.429202 0.434259 13 1 0 3.812030 2.730618 0.013380 14 1 0 5.253588 0.758425 -0.390683 15 1 0 4.294145 -1.524513 -0.352545 16 1 0 1.891665 -1.848444 0.096755 17 6 0 -0.891551 1.084836 0.221682 18 6 0 -2.061657 1.281458 0.998130 19 6 0 -2.986631 2.241804 0.644732 20 6 0 -2.800572 3.001373 -0.513968 21 6 0 -1.676781 2.803093 -1.312307 22 6 0 -0.726723 1.866359 -0.948575 23 1 0 0.117049 1.682003 -1.596566 24 1 0 -1.549062 3.373988 -2.222929 25 1 0 -3.539525 3.741583 -0.795970 26 1 0 -3.857921 2.407108 1.265374 27 1 0 -2.210128 0.715801 1.908791 28 1 0 -0.785041 -0.752696 2.255105 29 1 0 0.453878 -1.759712 1.559671 30 1 0 -2.236029 -1.316636 0.091830 31 1 0 -2.134711 -2.428619 1.418050 32 8 0 0.118716 -3.188518 -0.567972 33 1 0 -1.758224 -4.400039 -1.807841 34 1 0 -2.341789 -4.730417 -0.173694 35 1 0 -3.056141 -3.401011 -1.083465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4247726 0.3861560 0.2253581 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1219.9408038905 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.05D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 4.45D-07 NBFU= 586 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.978647 0.004208 -0.007312 0.205376 Ang= 23.72 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) = -733.229783462 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.001008570 0.000019999 0.000364264 2 6 0.000511944 -0.001174456 -0.000477157 3 6 -0.004332163 0.004500805 0.000012825 4 6 0.005270148 -0.003699081 -0.000017490 5 6 -0.001747456 0.000881152 -0.000981788 6 6 0.001571239 0.000731087 -0.001615432 7 6 -0.000068197 -0.001430422 0.000978152 8 6 -0.000668181 0.000410204 -0.000354856 9 6 -0.000019646 0.000268921 -0.000155192 10 6 -0.000133497 -0.000338700 -0.000189679 11 6 -0.001711935 0.000021380 0.000182082 12 1 0.000860002 0.000625007 0.000020357 13 1 -0.000036845 -0.000245877 0.000063297 14 1 -0.000030595 -0.000131543 -0.000046630 15 1 -0.000017282 0.000123372 0.000264630 16 1 -0.000840679 -0.000425271 0.000407975 17 6 0.003582120 -0.001125850 0.000085405 18 6 -0.000222373 -0.000174640 0.001050617 19 6 0.000260317 -0.000551981 -0.000028722 20 6 -0.000163299 0.000048527 -0.000060664 21 6 0.000747837 -0.000064846 -0.000298622 22 6 0.000292722 0.001080106 -0.000795316 23 1 -0.000655802 -0.000618526 0.000601745 24 1 0.000075844 -0.000116973 -0.000056303 25 1 -0.000034963 0.000071945 0.000102759 26 1 0.000022737 0.000128103 0.000064789 27 1 0.000652183 -0.000379716 0.000315347 28 1 -0.000798203 0.001449881 0.000171824 29 1 -0.002861598 -0.000076914 -0.003506907 30 1 0.001383729 0.000113564 0.001510672 31 1 -0.000523581 -0.000777594 0.000305344 32 8 0.000145226 0.000492415 0.001865053 33 1 0.000088739 0.000011157 0.000131807 34 1 0.000277624 0.000289332 -0.000097827 35 1 0.000132453 0.000065435 0.000183641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005270148 RMS 0.001218189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005622434 RMS 0.001178839 Search for a local minimum. Step number 24 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -5.69D-04 DEPred=-1.58D-03 R= 3.60D-01 Trust test= 3.60D-01 RLast= 2.61D-01 DXMaxT set to 1.30D+00 ITU= 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00436 0.00584 0.01024 0.01193 Eigenvalues --- 0.01562 0.01645 0.01812 0.01884 0.01986 Eigenvalues --- 0.02036 0.02105 0.02131 0.02167 0.02193 Eigenvalues --- 0.02218 0.02237 0.02242 0.02263 0.02286 Eigenvalues --- 0.02292 0.02308 0.02409 0.02926 0.03017 Eigenvalues --- 0.03639 0.03684 0.04850 0.05281 0.05814 Eigenvalues --- 0.07015 0.07533 0.09359 0.09685 0.12400 Eigenvalues --- 0.13358 0.15496 0.15870 0.15944 0.15966 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16006 0.16030 0.16064 0.16460 0.21258 Eigenvalues --- 0.21788 0.21985 0.22011 0.22057 0.22759 Eigenvalues --- 0.23540 0.24294 0.24719 0.24898 0.25199 Eigenvalues --- 0.27629 0.28193 0.29186 0.29878 0.31327 Eigenvalues --- 0.32851 0.34187 0.34206 0.34378 0.34385 Eigenvalues --- 0.34561 0.34653 0.35086 0.35266 0.35575 Eigenvalues --- 0.35579 0.35599 0.35611 0.35673 0.35677 Eigenvalues --- 0.36231 0.36287 0.37385 0.38614 0.39473 Eigenvalues --- 0.40271 0.41059 0.42843 0.44780 0.45124 Eigenvalues --- 0.45476 0.45907 0.47560 0.47615 0.48971 Eigenvalues --- 0.49203 0.66363 1.00108 4.25690 RFO step: Lambda=-7.01418912D-04 EMin= 1.34917274D-04 Quartic linear search produced a step of -0.39104. Iteration 1 RMS(Cart)= 0.07822981 RMS(Int)= 0.00268655 Iteration 2 RMS(Cart)= 0.00451000 RMS(Int)= 0.00009757 Iteration 3 RMS(Cart)= 0.00001499 RMS(Int)= 0.00009736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85233 -0.00067 -0.00325 -0.00784 -0.01109 2.84123 R2 2.05710 -0.00005 -0.00026 -0.00054 -0.00079 2.05631 R3 2.06947 0.00009 0.00045 0.00062 0.00107 2.07054 R4 2.06186 0.00004 0.00002 0.00048 0.00050 2.06236 R5 2.88066 -0.00020 0.00329 0.00718 0.01046 2.89112 R6 2.28772 0.00113 0.00117 0.00178 0.00295 2.29067 R7 2.92879 -0.00512 -0.00584 -0.00442 -0.01026 2.91853 R8 2.06191 0.00091 0.00219 0.00547 0.00766 2.06957 R9 2.07148 -0.00071 -0.00199 -0.00540 -0.00739 2.06409 R10 2.83784 0.00106 -0.00181 -0.00396 -0.00576 2.83208 R11 2.07106 0.00093 0.00055 0.00304 0.00359 2.07465 R12 2.04681 0.00165 0.00584 0.01016 0.01599 2.06280 R13 2.70024 0.00019 0.00206 -0.00118 0.00088 2.70111 R14 2.71476 0.00463 0.00127 0.00971 0.01098 2.72575 R15 2.68121 0.00207 0.00074 0.00261 0.00335 2.68457 R16 2.68867 -0.00011 0.00034 0.00412 0.00446 2.69313 R17 2.60761 -0.00019 0.00054 -0.00017 0.00037 2.60798 R18 2.04409 0.00010 0.00054 -0.00243 -0.00189 2.04221 R19 2.63972 -0.00054 -0.00071 -0.00130 -0.00201 2.63771 R20 2.04550 -0.00001 -0.00001 0.00008 0.00008 2.04557 R21 2.63926 -0.00022 -0.00033 -0.00029 -0.00063 2.63863 R22 2.04747 -0.00000 0.00003 0.00003 0.00006 2.04752 R23 2.60636 0.00020 -0.00001 -0.00011 -0.00013 2.60623 R24 2.04532 0.00002 0.00008 0.00022 0.00030 2.04562 R25 2.03980 0.00099 0.00158 0.00579 0.00736 2.04716 R26 2.67960 -0.00053 -0.00007 -0.00023 -0.00030 2.67930 R27 2.67745 0.00007 0.00099 0.00042 0.00141 2.67886 R28 2.60668 0.00032 -0.00044 0.00030 -0.00015 2.60653 R29 2.04520 -0.00070 -0.00072 0.00281 0.00209 2.04730 R30 2.64166 -0.00050 -0.00013 0.00044 0.00031 2.64197 R31 2.04551 0.00005 0.00001 0.00009 0.00011 2.04561 R32 2.63179 -0.00054 0.00011 0.00026 0.00037 2.63216 R33 2.04709 -0.00006 0.00000 -0.00018 -0.00018 2.04692 R34 2.61328 0.00069 -0.00006 0.00241 0.00235 2.61564 R35 2.04533 0.00010 0.00005 0.00048 0.00053 2.04586 R36 2.04041 0.00108 0.00120 0.00565 0.00685 2.04726 A1 1.91653 -0.00003 0.00083 0.00254 0.00338 1.91991 A2 1.89413 -0.00001 -0.00090 -0.00465 -0.00556 1.88857 A3 1.96276 -0.00038 -0.00114 -0.00147 -0.00262 1.96014 A4 1.88456 0.00028 0.00116 0.00460 0.00576 1.89032 A5 1.92859 0.00015 0.00139 0.00238 0.00377 1.93236 A6 1.87488 0.00002 -0.00135 -0.00342 -0.00480 1.87009 A7 2.02913 0.00155 0.00274 0.00112 0.00377 2.03289 A8 2.13290 0.00098 0.00033 -0.00606 -0.00582 2.12708 A9 2.12105 -0.00253 -0.00327 0.00465 0.00127 2.12232 A10 1.99737 -0.00562 -0.00713 0.02549 0.01835 2.01571 A11 1.88142 0.00260 0.00087 -0.00156 -0.00047 1.88095 A12 1.87761 0.00173 -0.00018 -0.00566 -0.00611 1.87150 A13 1.96614 0.00005 -0.00541 -0.02480 -0.03007 1.93607 A14 1.90186 0.00204 0.00729 0.00499 0.01220 1.91406 A15 1.83016 -0.00027 0.00569 0.00005 0.00580 1.83596 A16 2.03322 0.00122 -0.00343 -0.00573 -0.00891 2.02431 A17 1.87110 0.00144 0.00902 0.00499 0.01397 1.88507 A18 1.95579 -0.00486 -0.01895 -0.03768 -0.05648 1.89932 A19 1.82510 0.00023 0.01432 0.01045 0.02465 1.84975 A20 1.91280 0.00217 0.00725 0.04537 0.05256 1.96536 A21 1.85178 0.00007 -0.00681 -0.01687 -0.02453 1.82725 A22 2.10148 -0.00359 -0.00598 0.01618 0.01022 2.11170 A23 2.06278 0.00545 0.00645 -0.01221 -0.00574 2.05704 A24 2.11776 -0.00185 -0.00014 -0.00478 -0.00490 2.11286 A25 2.10570 0.00100 0.00164 0.01732 0.01894 2.12463 A26 2.10477 0.00031 0.00010 -0.00756 -0.00748 2.09729 A27 2.07199 -0.00131 -0.00177 -0.01029 -0.01211 2.05988 A28 2.09589 0.00072 0.00039 0.00585 0.00620 2.10208 A29 2.08033 0.00067 0.00365 0.00268 0.00632 2.08665 A30 2.10284 -0.00138 -0.00325 -0.00762 -0.01088 2.09196 A31 2.09790 -0.00019 0.00076 0.00140 0.00212 2.10002 A32 2.08935 0.00035 -0.00028 0.00072 0.00045 2.08981 A33 2.09592 -0.00016 -0.00048 -0.00210 -0.00257 2.09335 A34 2.10594 0.00001 -0.00066 -0.00283 -0.00355 2.10239 A35 2.08930 -0.00007 0.00055 0.00119 0.00177 2.09107 A36 2.08788 0.00006 0.00011 0.00164 0.00178 2.08965 A37 2.09137 0.00039 0.00006 0.00066 0.00066 2.09203 A38 2.09709 -0.00031 -0.00042 -0.00089 -0.00128 2.09581 A39 2.09465 -0.00007 0.00036 0.00020 0.00059 2.09524 A40 2.10171 0.00039 0.00132 0.00596 0.00723 2.10894 A41 2.08917 -0.00020 -0.00106 -0.00308 -0.00412 2.08506 A42 2.08953 -0.00019 -0.00031 -0.00283 -0.00311 2.08642 A43 2.11866 0.00184 -0.00084 -0.01197 -0.01284 2.10582 A44 2.10148 -0.00100 0.00187 0.01199 0.01383 2.11531 A45 2.06211 -0.00083 -0.00110 0.00063 -0.00049 2.06162 A46 2.10551 0.00043 0.00113 0.00010 0.00124 2.10675 A47 2.09610 0.00015 0.00003 0.00152 0.00155 2.09765 A48 2.07997 -0.00059 -0.00106 -0.00181 -0.00287 2.07711 A49 2.09601 0.00025 -0.00046 -0.00019 -0.00065 2.09536 A50 2.09345 -0.00017 0.00043 -0.00040 0.00003 2.09348 A51 2.09372 -0.00008 0.00002 0.00059 0.00060 2.09432 A52 2.10039 -0.00024 0.00031 0.00082 0.00114 2.10153 A53 2.09009 0.00012 -0.00028 0.00004 -0.00025 2.08984 A54 2.09266 0.00011 -0.00004 -0.00081 -0.00086 2.09181 A55 2.09443 -0.00013 -0.00023 -0.00089 -0.00111 2.09332 A56 2.09718 -0.00000 -0.00020 -0.00058 -0.00078 2.09640 A57 2.09153 0.00013 0.00041 0.00149 0.00190 2.09342 A58 2.10710 0.00052 0.00042 -0.00033 0.00010 2.10720 A59 2.08567 -0.00034 -0.00008 -0.00054 -0.00063 2.08504 A60 2.08826 -0.00019 -0.00029 0.00073 0.00044 2.08870 D1 2.76475 0.00002 -0.00713 -0.03962 -0.04679 2.71796 D2 -0.39291 -0.00009 -0.01558 -0.06000 -0.07553 -0.46845 D3 -1.46210 0.00033 -0.00579 -0.03534 -0.04119 -1.50329 D4 1.66342 0.00023 -0.01424 -0.05572 -0.06993 1.59349 D5 0.60959 0.00012 -0.00874 -0.04352 -0.05229 0.55729 D6 -2.54808 0.00002 -0.01719 -0.06390 -0.08104 -2.62911 D7 3.05237 0.00050 -0.00275 0.06002 0.05720 3.10956 D8 -1.02874 -0.00147 -0.01420 0.04467 0.03044 -0.99830 D9 0.93645 0.00028 -0.00729 0.04128 0.03397 0.97042 D10 -0.07327 0.00057 0.00556 0.08035 0.08593 0.01265 D11 2.12881 -0.00140 -0.00589 0.06501 0.05916 2.18797 D12 -2.18919 0.00035 0.00102 0.06161 0.06270 -2.12649 D13 1.56346 -0.00156 -0.01289 -0.13630 -0.14929 1.41417 D14 -2.68371 0.00049 0.00992 -0.12293 -0.11327 -2.79698 D15 -0.65876 -0.00120 -0.00319 -0.16074 -0.16398 -0.82274 D16 -0.59385 -0.00062 -0.00423 -0.13425 -0.13840 -0.73224 D17 1.44217 0.00143 0.01858 -0.12088 -0.10238 1.33979 D18 -2.81606 -0.00026 0.00547 -0.15868 -0.15309 -2.96915 D19 -2.61722 -0.00160 -0.01265 -0.12295 -0.13546 -2.75268 D20 -0.58121 0.00045 0.01017 -0.10958 -0.09944 -0.68064 D21 1.44375 -0.00124 -0.00294 -0.14738 -0.15015 1.29360 D22 -2.22343 0.00288 0.03384 -0.01234 0.02158 -2.20184 D23 0.96942 0.00246 0.02455 0.00563 0.03030 0.99972 D24 1.99845 0.00023 0.01408 -0.02271 -0.00841 1.99005 D25 -1.09188 -0.00018 0.00480 -0.00474 0.00030 -1.09158 D26 0.01978 -0.00091 0.01115 -0.02840 -0.01760 0.00218 D27 -3.07055 -0.00133 0.00186 -0.01043 -0.00889 -3.07944 D28 0.50956 0.00046 0.00848 -0.01860 -0.01021 0.49935 D29 -2.59054 0.00036 0.00916 -0.00322 0.00595 -2.58458 D30 -2.68493 0.00111 0.01816 -0.03734 -0.01920 -2.70413 D31 0.49816 0.00101 0.01884 -0.02196 -0.00304 0.49512 D32 0.49643 0.00090 -0.02549 0.01337 -0.01213 0.48429 D33 -2.59773 0.00077 -0.02383 -0.00327 -0.02711 -2.62485 D34 -2.59341 0.00053 -0.03477 0.03087 -0.00388 -2.59729 D35 0.59562 0.00040 -0.03311 0.01424 -0.01886 0.57676 D36 3.14023 0.00014 0.00072 0.01106 0.01188 -3.13108 D37 0.09567 0.00003 -0.01012 0.00087 -0.00922 0.08645 D38 -0.04209 0.00027 0.00009 -0.00399 -0.00386 -0.04595 D39 -3.08665 0.00017 -0.01074 -0.01418 -0.02496 -3.11161 D40 3.09635 0.00020 0.00164 0.00543 0.00719 3.10354 D41 0.03482 0.00019 0.00235 0.00493 0.00737 0.04219 D42 -0.00454 0.00005 0.00223 0.01986 0.02203 0.01750 D43 -3.06607 0.00004 0.00293 0.01937 0.02221 -3.04386 D44 0.05511 -0.00036 -0.00213 -0.01342 -0.01552 0.03959 D45 -3.09003 -0.00021 -0.00264 -0.00767 -0.01031 -3.10034 D46 3.09840 -0.00014 0.00912 -0.00250 0.00662 3.10502 D47 -0.04674 0.00002 0.00862 0.00324 0.01183 -0.03491 D48 -0.02164 0.00015 0.00199 0.01586 0.01781 -0.00384 D49 3.10757 0.00024 0.00152 0.01610 0.01757 3.12513 D50 3.12351 -0.00000 0.00250 0.01009 0.01258 3.13609 D51 -0.03047 0.00008 0.00202 0.01033 0.01234 -0.01813 D52 -0.02527 0.00018 0.00034 0.00025 0.00054 -0.02472 D53 3.10362 0.00008 0.00004 -0.00195 -0.00194 3.10168 D54 3.12870 0.00010 0.00081 0.00002 0.00078 3.12948 D55 -0.02560 -0.00001 0.00051 -0.00219 -0.00170 -0.02729 D56 0.03774 -0.00028 -0.00243 -0.01802 -0.02046 0.01728 D57 3.09926 -0.00027 -0.00317 -0.01753 -0.02069 3.07857 D58 -3.09117 -0.00017 -0.00212 -0.01581 -0.01797 -3.10913 D59 -0.02965 -0.00017 -0.00286 -0.01532 -0.01819 -0.04784 D60 -3.13487 0.00001 0.00174 -0.01028 -0.00844 3.13988 D61 0.06801 0.00009 -0.00033 -0.00661 -0.00685 0.06116 D62 -0.03967 0.00013 0.00020 0.00630 0.00648 -0.03318 D63 -3.11998 0.00021 -0.00187 0.00997 0.00807 -3.11191 D64 3.10673 0.00002 0.00234 0.00991 0.01236 3.11909 D65 0.03602 0.00010 0.00156 0.01215 0.01381 0.04983 D66 0.01106 -0.00018 0.00394 -0.00584 -0.00190 0.00915 D67 -3.05965 -0.00010 0.00317 -0.00360 -0.00046 -3.06011 D68 0.03933 -0.00002 -0.00390 -0.00432 -0.00820 0.03112 D69 -3.10269 0.00007 -0.00138 0.00119 -0.00019 -3.10288 D70 3.12020 -0.00007 -0.00182 -0.00785 -0.00962 3.11058 D71 -0.02182 0.00002 0.00070 -0.00233 -0.00160 -0.02342 D72 -0.00985 -0.00001 0.00357 0.00173 0.00529 -0.00456 D73 3.12220 0.00006 0.00264 0.00798 0.01062 3.13281 D74 3.13217 -0.00010 0.00106 -0.00379 -0.00273 3.12944 D75 -0.01897 -0.00003 0.00013 0.00246 0.00260 -0.01637 D76 -0.01872 -0.00002 0.00059 -0.00125 -0.00067 -0.01939 D77 3.11264 0.00001 -0.00176 0.00178 0.00003 3.11266 D78 3.13243 -0.00010 0.00152 -0.00752 -0.00600 3.12643 D79 -0.01940 -0.00007 -0.00082 -0.00449 -0.00531 -0.02470 D80 0.01767 0.00013 -0.00437 0.00339 -0.00096 0.01671 D81 3.08828 0.00004 -0.00359 0.00109 -0.00245 3.08583 D82 -3.11372 0.00009 -0.00203 0.00039 -0.00164 -3.11536 D83 -0.04311 0.00001 -0.00124 -0.00191 -0.00313 -0.04624 Item Value Threshold Converged? Maximum Force 0.005622 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.414403 0.001800 NO RMS Displacement 0.077752 0.001200 NO Predicted change in Energy=-6.355404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275072 -1.222426 0.680330 2 6 0 0.301536 -0.555505 2.027577 3 6 0 1.317959 0.573322 2.210007 4 6 0 1.295565 1.271774 3.587286 5 6 0 2.020425 0.566295 4.693130 6 6 0 1.365031 0.262916 5.926626 7 6 0 -0.036640 0.041508 5.993241 8 6 0 -0.643840 -0.237501 7.200758 9 6 0 0.105607 -0.258754 8.378119 10 6 0 1.477939 -0.002853 8.348311 11 6 0 2.104491 0.244158 7.144774 12 1 0 3.157117 0.499914 7.133153 13 1 0 2.046552 0.015620 9.269254 14 1 0 -0.382330 -0.463665 9.323585 15 1 0 -1.706307 -0.442138 7.232873 16 1 0 -0.617257 0.022676 5.081969 17 6 0 3.419363 0.271618 4.501648 18 6 0 4.220267 1.083033 3.658803 19 6 0 5.558588 0.803440 3.476485 20 6 0 6.131767 -0.311184 4.095906 21 6 0 5.360404 -1.143056 4.904051 22 6 0 4.023353 -0.854340 5.115634 23 1 0 3.414654 -1.531901 5.702208 24 1 0 5.802617 -2.019883 5.359790 25 1 0 7.181368 -0.530565 3.942645 26 1 0 6.166850 1.451809 2.858889 27 1 0 3.800240 1.967182 3.194501 28 1 0 1.784679 2.248818 3.480314 29 1 0 0.261491 1.506668 3.846286 30 1 0 2.311552 0.166634 1.993728 31 1 0 1.131386 1.307035 1.422666 32 8 0 -0.472785 -0.861507 2.908569 33 1 0 -0.129510 -2.228496 0.770913 34 1 0 -0.385120 -0.643714 0.024766 35 1 0 1.259140 -1.243056 0.208910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503515 0.000000 3 C 2.579192 1.529917 0.000000 4 C 3.963941 2.599949 1.544421 0.000000 5 C 4.727404 3.364252 2.580584 1.498671 0.000000 6 C 5.560384 4.123520 3.729856 2.548555 1.429367 7 C 5.470074 4.024584 4.053471 3.012797 2.489419 8 C 6.658112 5.268460 5.423439 4.369941 3.746010 9 C 7.759725 6.360490 6.340958 5.168229 4.233955 10 C 7.856982 6.452985 6.167362 4.932067 3.738792 11 C 6.876531 5.484142 5.007885 3.790261 2.474146 12 H 7.274033 5.944338 5.255974 4.078519 2.692617 13 H 8.856665 7.470820 7.118627 5.867424 4.609212 14 H 8.701365 7.328564 7.387105 6.223521 5.317439 15 H 6.889886 5.580268 5.950338 5.023846 4.621229 16 H 4.660575 3.241572 3.506628 2.730058 2.721045 17 C 5.169256 4.065219 3.123867 2.519303 1.442403 18 C 5.454448 4.549962 3.283627 2.931657 2.485187 19 C 6.311748 5.619846 4.431689 4.290103 3.749008 20 C 6.840862 6.191063 5.245161 5.114029 4.246148 21 C 6.611105 5.849056 5.152203 4.907972 3.757901 22 C 5.818679 4.845340 4.219011 3.781142 2.491672 23 H 5.930599 4.914038 4.585147 4.101710 2.713768 24 H 7.286085 6.596206 6.062839 5.855791 4.630089 25 H 7.669309 7.141442 6.212904 6.165824 5.329321 26 H 6.827202 6.254781 4.970365 4.928731 4.619677 27 H 5.377868 4.468399 3.012274 2.628929 2.715900 28 H 4.708329 3.489182 2.153786 1.097857 2.087435 29 H 4.179882 2.749885 2.159784 1.091589 2.166863 30 H 2.793162 2.136070 1.095172 2.189290 2.744314 31 H 2.771734 2.126881 1.092268 2.171124 3.469154 32 O 2.377941 1.212171 2.398643 2.852824 3.382215 33 H 1.088150 2.136330 3.466460 4.713246 5.274170 34 H 1.095685 2.119087 3.026042 4.380108 5.389285 35 H 1.091354 2.167321 2.703161 4.211784 4.895053 6 7 8 9 10 6 C 0.000000 7 C 1.420613 0.000000 8 C 2.430925 1.380085 0.000000 9 C 2.805014 2.407910 1.395816 0.000000 10 C 2.438839 2.800405 2.423609 1.396305 0.000000 11 C 1.425145 2.439577 2.790780 2.401999 1.379160 12 H 2.173349 3.421932 3.872419 3.381897 2.132844 13 H 3.420349 3.882347 3.403081 2.153293 1.082497 14 H 3.888512 3.386133 2.150798 1.083503 2.150374 15 H 3.411231 2.135038 1.082471 2.151336 3.402439 16 H 2.168093 1.080688 2.134869 3.386198 3.880655 17 C 2.500183 3.771174 4.904490 5.127309 4.317554 18 C 3.737376 4.965443 6.160259 6.403339 5.539945 19 C 4.886847 6.182328 7.309165 7.408729 6.405973 20 C 5.138374 6.463243 7.453481 7.392881 6.311587 21 C 4.357226 5.631838 6.491983 6.361134 5.313805 22 C 2.995437 4.249268 5.148876 5.132958 4.201709 23 H 2.733621 3.804175 4.515806 4.441981 3.618109 24 H 5.022414 6.224750 6.937064 6.683398 5.630498 25 H 6.196416 7.525414 8.481455 8.355460 7.226167 26 H 5.820819 7.091995 8.251733 8.374162 7.364488 27 H 4.037235 5.124726 6.376564 6.743515 5.986307 28 H 3.178734 3.808441 5.091286 5.752885 5.372290 29 H 2.663181 2.616294 3.887702 4.866058 4.901696 30 H 4.046339 4.639587 6.000902 6.768131 6.411268 31 H 4.629302 4.884261 6.238860 7.202933 7.056944 32 O 3.708175 3.243587 4.340683 5.532976 5.842379 33 H 5.917953 5.695108 6.750667 7.861599 8.059425 34 H 6.222295 6.017779 7.192135 8.376605 8.553542 35 H 5.913666 6.065282 7.315628 8.308759 8.236251 11 12 13 14 15 11 C 0.000000 12 H 1.083313 0.000000 13 H 2.137522 2.455773 0.000000 14 H 3.381199 4.272489 2.476314 0.000000 15 H 3.873105 4.954825 4.294222 2.474764 0.000000 16 H 3.422300 4.322154 4.962790 4.275865 2.455294 17 C 2.952246 2.654376 4.967918 6.184221 5.851626 18 C 4.163197 3.679867 6.110775 7.460960 7.086917 19 C 5.069510 4.385250 6.819914 8.431408 8.272884 20 C 5.081628 4.327966 6.599947 8.353761 8.443524 21 C 4.188815 3.538746 5.601709 7.278245 7.473493 22 C 3.001022 2.579680 4.681573 6.104877 6.122222 23 H 2.636648 2.498440 4.121934 5.354679 5.454792 24 H 4.689156 4.061140 5.790958 7.509131 7.898205 25 H 6.052149 5.237922 7.418721 9.282700 9.477562 26 H 6.027437 5.313561 7.754500 9.399633 9.203552 27 H 4.631310 4.251995 6.617147 7.808238 7.241224 28 H 4.189178 4.276153 6.210280 6.796860 5.788775 29 H 3.983793 4.494630 5.900699 5.856409 4.374819 30 H 5.155789 5.219171 7.281917 7.834608 6.630417 31 H 5.900777 6.112667 8.004638 8.237187 6.698553 32 O 5.080382 5.733826 6.897443 6.427977 4.516309 33 H 7.192419 7.663174 9.055004 8.736518 6.887256 34 H 7.594801 8.023995 9.581666 9.300563 7.330960 35 H 7.143714 7.388194 9.181183 9.294040 7.666251 16 17 18 19 20 16 H 0.000000 17 C 4.085713 0.000000 18 C 5.152805 1.417826 0.000000 19 C 6.428705 2.431065 1.379318 0.000000 20 C 6.828844 2.803822 2.405979 1.398071 0.000000 21 C 6.092866 2.435338 2.793927 2.421997 1.392879 22 C 4.722876 1.417591 2.431984 2.791414 2.404220 23 H 4.365514 2.166575 3.415025 3.873514 3.384236 24 H 6.742701 3.415740 3.876246 3.402579 2.150673 25 H 7.900804 3.886987 3.384138 2.151811 1.083181 26 H 7.280702 3.411772 2.136596 1.082492 2.153970 27 H 5.182463 2.174543 1.083382 2.127345 3.382232 28 H 3.645587 2.761275 2.706104 4.041228 5.082296 29 H 2.121637 3.453550 3.985790 5.356354 6.150368 30 H 4.258625 2.743707 2.693595 3.625925 4.386513 31 H 4.254155 3.973294 3.819905 4.906313 5.896495 32 O 2.350812 4.355536 5.135058 6.282678 6.732959 33 H 4.887830 5.723937 6.182774 6.990510 7.344062 34 H 5.106199 5.945956 6.115347 7.023980 7.691201 35 H 5.373049 5.038691 5.106930 5.774985 6.302350 21 22 23 24 25 21 C 0.000000 22 C 1.384135 0.000000 23 H 2.138737 1.083361 0.000000 24 H 1.082624 2.141000 2.461248 0.000000 25 H 2.148339 3.384346 4.276315 2.475344 0.000000 26 H 3.400937 3.873732 4.955963 4.294161 2.476607 27 H 3.876887 3.420748 4.322135 4.959302 4.269717 28 H 5.130073 4.161192 4.678405 6.156140 6.087937 29 H 5.842843 4.619222 4.756026 6.740277 7.214174 30 H 4.413701 3.703910 4.225479 5.319658 5.291453 31 H 6.000632 5.164594 5.620263 6.956273 6.806567 32 O 6.171492 5.008637 4.833842 6.836007 7.730777 33 H 6.957022 6.165321 6.112611 7.502762 8.148116 34 H 7.554323 6.737651 6.889159 8.285192 8.521404 35 H 6.234959 5.645168 5.908130 6.912179 7.037131 26 27 28 29 30 26 H 0.000000 27 H 2.445217 0.000000 28 H 4.497201 2.055115 0.000000 29 H 5.987589 3.627622 1.733443 0.000000 30 H 4.154936 2.626789 2.612092 3.070898 0.000000 31 H 5.238282 3.270777 2.355348 2.582732 1.737648 32 O 7.031262 5.132444 3.885506 2.650797 3.105889 33 H 7.586068 6.238624 5.572371 4.854097 3.631902 34 H 7.439877 5.863552 5.001558 4.432411 3.435916 35 H 6.194376 5.067206 4.813675 4.667633 2.506068 31 32 33 34 35 31 H 0.000000 32 O 3.079586 0.000000 33 H 3.809806 2.560483 0.000000 34 H 2.838897 2.893345 1.770200 0.000000 35 H 2.827100 3.230063 1.793123 1.759747 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -1.979771 -3.897304 -0.974312 2 6 0 -0.944994 -3.003651 -0.348872 3 6 0 -1.443912 -2.021242 0.712543 4 6 0 -0.355799 -1.145416 1.371462 5 6 0 0.077205 0.059956 0.593259 6 6 0 1.456414 0.286272 0.293833 7 6 0 2.376406 -0.787062 0.153439 8 6 0 3.705108 -0.537369 -0.123761 9 6 0 4.169779 0.775108 -0.222692 10 6 0 3.296373 1.850299 -0.047205 11 6 0 1.959311 1.616204 0.196814 12 1 0 1.297405 2.451642 0.390441 13 1 0 3.670221 2.865350 -0.088532 14 1 0 5.217659 0.961661 -0.425481 15 1 0 4.388506 -1.364635 -0.266386 16 1 0 2.017580 -1.805599 0.194837 17 6 0 -0.932243 1.021208 0.222401 18 6 0 -2.100766 1.182323 1.009056 19 6 0 -3.065824 2.102606 0.656553 20 6 0 -2.916440 2.863003 -0.507098 21 6 0 -1.793165 2.702384 -1.314912 22 6 0 -0.805983 1.801717 -0.954216 23 1 0 0.040452 1.642097 -1.611285 24 1 0 -1.695113 3.274308 -2.228894 25 1 0 -3.681390 3.578412 -0.783366 26 1 0 -3.936003 2.240898 1.285404 27 1 0 -2.219342 0.623005 1.929284 28 1 0 -0.755159 -0.764963 2.320703 29 1 0 0.482578 -1.782483 1.659275 30 1 0 -2.221324 -1.400603 0.254463 31 1 0 -1.958634 -2.606003 1.478157 32 8 0 0.230174 -3.088088 -0.633848 33 1 0 -1.645045 -4.223359 -1.957021 34 1 0 -2.096528 -4.782528 -0.339275 35 1 0 -2.957447 -3.416702 -1.039309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4356750 0.3827758 0.2290871 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1222.2266563630 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.04D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 4.62D-07 NBFU= 586 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999822 -0.002666 -0.000777 -0.018655 Ang= -2.16 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) = -733.229709392 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0044 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 0.001674137 0.000547212 -0.002371345 2 6 -0.002347248 0.003149311 0.003778354 3 6 0.003951762 -0.003068760 -0.000874764 4 6 -0.008034408 -0.000467256 -0.004432868 5 6 -0.000616461 0.000431361 0.001941155 6 6 0.000751193 0.001343798 0.001666587 7 6 -0.000558025 0.000708439 -0.000476562 8 6 -0.000461083 -0.000062522 -0.000930129 9 6 0.000879957 -0.000004788 0.000026685 10 6 -0.000301308 -0.000160778 0.000027715 11 6 0.001683890 0.000009549 -0.000538824 12 1 -0.001694749 -0.000468087 0.000222165 13 1 0.000035530 0.000185139 -0.000117964 14 1 -0.000037370 0.000134633 -0.000048898 15 1 0.000043810 0.000036830 -0.000132036 16 1 0.000285481 -0.000967356 -0.000697814 17 6 0.000608702 0.000987951 -0.000015462 18 6 0.000599912 0.000457482 0.000271320 19 6 0.000454770 -0.000558313 0.000623682 20 6 -0.000037640 0.000224603 -0.000017997 21 6 -0.000396105 0.000505858 -0.000197823 22 6 -0.001538272 -0.000764383 -0.000357049 23 1 0.000748645 0.000840386 -0.000769510 24 1 -0.000212164 0.000049723 -0.000053609 25 1 -0.000017389 -0.000114089 -0.000169629 26 1 0.000028014 0.000015451 0.000049028 27 1 0.000921828 -0.001343457 0.000645731 28 1 0.000640306 -0.001097279 -0.000233174 29 1 0.002932860 -0.002591040 0.003092258 30 1 -0.001415780 0.000581800 -0.000830770 31 1 -0.000574104 0.001674970 -0.000744398 32 8 0.002706383 0.000993103 0.001685597 33 1 -0.000350249 -0.000027058 -0.000112783 34 1 -0.000170681 -0.000454388 0.000112484 35 1 -0.000184145 -0.000728046 -0.000019352 ------------------------------------------------------------------- Cartesian Forces: Max 0.008034408 RMS 0.001466716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009104073 RMS 0.001561521 Search for a local minimum. Step number 25 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 25 24 DE= 7.41D-05 DEPred=-6.36D-04 R=-1.17D-01 Trust test=-1.17D-01 RLast= 4.80D-01 DXMaxT set to 6.49D-01 ITU= -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00427 0.00586 0.00973 0.01212 Eigenvalues --- 0.01558 0.01652 0.01808 0.01881 0.01992 Eigenvalues --- 0.02033 0.02092 0.02131 0.02162 0.02193 Eigenvalues --- 0.02219 0.02237 0.02242 0.02263 0.02287 Eigenvalues --- 0.02292 0.02309 0.02448 0.02962 0.03072 Eigenvalues --- 0.03589 0.04013 0.04245 0.05240 0.05685 Eigenvalues --- 0.07025 0.07615 0.09550 0.09612 0.13362 Eigenvalues --- 0.13761 0.15493 0.15878 0.15952 0.15961 Eigenvalues --- 0.15991 0.15998 0.15999 0.16000 0.16002 Eigenvalues --- 0.16021 0.16025 0.16068 0.16458 0.21271 Eigenvalues --- 0.21855 0.21981 0.22015 0.22064 0.22865 Eigenvalues --- 0.23545 0.24346 0.24782 0.24861 0.25203 Eigenvalues --- 0.26955 0.27798 0.28571 0.29714 0.31299 Eigenvalues --- 0.32184 0.34067 0.34371 0.34385 0.34450 Eigenvalues --- 0.34624 0.34713 0.35086 0.35267 0.35575 Eigenvalues --- 0.35578 0.35599 0.35611 0.35673 0.35677 Eigenvalues --- 0.36215 0.36662 0.37590 0.38493 0.38756 Eigenvalues --- 0.39958 0.40333 0.41583 0.44741 0.45005 Eigenvalues --- 0.45482 0.45484 0.47557 0.47667 0.48978 Eigenvalues --- 0.49302 0.66020 1.00101 4.22866 RFO step: Lambda=-1.63629823D-03 EMin= 3.24574739D-04 Quartic linear search produced a step of -0.52916. Iteration 1 RMS(Cart)= 0.11885571 RMS(Int)= 0.00675391 Iteration 2 RMS(Cart)= 0.01009225 RMS(Int)= 0.00022734 Iteration 3 RMS(Cart)= 0.00007602 RMS(Int)= 0.00021999 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84123 0.00242 0.00587 -0.00053 0.00534 2.84658 R2 2.05631 0.00015 0.00042 -0.00033 0.00009 2.05639 R3 2.07054 -0.00021 -0.00057 -0.00057 -0.00114 2.06941 R4 2.06236 -0.00014 -0.00026 0.00132 0.00106 2.06342 R5 2.89112 -0.00382 -0.00554 -0.00574 -0.01127 2.87985 R6 2.29067 -0.00075 -0.00156 0.00109 -0.00047 2.29020 R7 2.91853 -0.00171 0.00543 -0.02298 -0.01755 2.90098 R8 2.06957 -0.00134 -0.00405 0.00322 -0.00084 2.06874 R9 2.06409 0.00176 0.00391 -0.00102 0.00289 2.06698 R10 2.83208 0.00056 0.00305 -0.00848 -0.00543 2.82665 R11 2.07465 -0.00067 -0.00190 0.00238 0.00048 2.07513 R12 2.06280 -0.00260 -0.00846 0.00606 -0.00241 2.06040 R13 2.70111 -0.00131 -0.00046 -0.00108 -0.00155 2.69957 R14 2.72575 0.00106 -0.00581 0.01693 0.01112 2.73687 R15 2.68457 -0.00026 -0.00178 0.00658 0.00479 2.68936 R16 2.69313 -0.00075 -0.00236 -0.00049 -0.00286 2.69028 R17 2.60798 -0.00093 -0.00020 -0.00242 -0.00263 2.60535 R18 2.04221 0.00045 0.00100 -0.00027 0.00073 2.04293 R19 2.63771 0.00069 0.00107 -0.00023 0.00084 2.63855 R20 2.04557 -0.00005 -0.00004 -0.00002 -0.00006 2.04551 R21 2.63863 0.00003 0.00033 -0.00074 -0.00039 2.63825 R22 2.04752 -0.00005 -0.00003 -0.00013 -0.00016 2.04736 R23 2.60623 -0.00019 0.00007 0.00079 0.00087 2.60710 R24 2.04562 -0.00008 -0.00016 0.00017 0.00002 2.04564 R25 2.04716 -0.00176 -0.00390 0.00647 0.00257 2.04974 R26 2.67930 0.00011 0.00016 -0.00395 -0.00379 2.67551 R27 2.67886 -0.00106 -0.00075 -0.00462 -0.00536 2.67350 R28 2.60653 0.00039 0.00008 0.00232 0.00239 2.60892 R29 2.04730 -0.00173 -0.00111 -0.00059 -0.00170 2.04559 R30 2.64197 -0.00084 -0.00016 -0.00237 -0.00253 2.63944 R31 2.04561 -0.00000 -0.00006 0.00025 0.00020 2.04581 R32 2.63216 -0.00060 -0.00019 -0.00116 -0.00136 2.63080 R33 2.04692 0.00003 0.00009 -0.00023 -0.00013 2.04678 R34 2.61564 -0.00063 -0.00125 0.00249 0.00125 2.61688 R35 2.04586 -0.00015 -0.00028 0.00038 0.00010 2.04596 R36 2.04726 -0.00136 -0.00363 0.00774 0.00412 2.05137 A1 1.91991 -0.00024 -0.00179 0.00029 -0.00151 1.91840 A2 1.88857 0.00020 0.00294 0.00426 0.00721 1.89577 A3 1.96014 0.00072 0.00139 -0.00589 -0.00451 1.95563 A4 1.89032 -0.00041 -0.00305 0.00738 0.00432 1.89464 A5 1.93236 -0.00035 -0.00200 -0.00300 -0.00502 1.92734 A6 1.87009 0.00006 0.00254 -0.00240 0.00016 1.87025 A7 2.03289 0.00093 -0.00199 0.01111 0.00912 2.04202 A8 2.12708 0.00272 0.00308 0.01081 0.01391 2.14098 A9 2.12232 -0.00363 -0.00067 -0.02175 -0.02242 2.09990 A10 2.01571 -0.00910 -0.00971 -0.05067 -0.06050 1.95521 A11 1.88095 0.00236 0.00025 0.00385 0.00329 1.88424 A12 1.87150 0.00352 0.00323 0.02935 0.03295 1.90445 A13 1.93607 0.00394 0.01591 -0.01121 0.00398 1.94005 A14 1.91406 0.00118 -0.00645 0.02348 0.01750 1.93156 A15 1.83596 -0.00126 -0.00307 0.01175 0.00836 1.84431 A16 2.02431 0.00391 0.00472 0.00641 0.00995 2.03426 A17 1.88507 -0.00113 -0.00739 0.04139 0.03327 1.91834 A18 1.89932 0.00104 0.02988 -0.05817 -0.02894 1.87038 A19 1.84975 -0.00023 -0.01305 0.04093 0.02714 1.87689 A20 1.96536 -0.00498 -0.02781 -0.01765 -0.04572 1.91964 A21 1.82725 0.00124 0.01298 -0.00704 0.00714 1.83440 A22 2.11170 -0.00654 -0.00541 -0.01026 -0.01578 2.09592 A23 2.05704 0.00704 0.00304 0.01718 0.02012 2.07715 A24 2.11286 -0.00045 0.00259 -0.00571 -0.00322 2.10963 A25 2.12463 -0.00391 -0.01002 0.00707 -0.00297 2.12166 A26 2.09729 0.00268 0.00396 -0.00154 0.00239 2.09968 A27 2.05988 0.00124 0.00641 -0.00496 0.00138 2.06126 A28 2.10208 -0.00026 -0.00328 0.00572 0.00240 2.10448 A29 2.08665 -0.00030 -0.00334 0.00445 0.00110 2.08775 A30 2.09196 0.00053 0.00576 -0.01062 -0.00484 2.08711 A31 2.10002 -0.00054 -0.00112 -0.00295 -0.00410 2.09593 A32 2.08981 0.00014 -0.00024 0.00375 0.00350 2.09331 A33 2.09335 0.00041 0.00136 -0.00082 0.00053 2.09388 A34 2.10239 0.00043 0.00188 0.00055 0.00243 2.10482 A35 2.09107 -0.00026 -0.00094 -0.00166 -0.00262 2.08846 A36 2.08965 -0.00017 -0.00094 0.00121 0.00025 2.08990 A37 2.09203 -0.00001 -0.00035 0.00217 0.00183 2.09387 A38 2.09581 0.00014 0.00068 -0.00092 -0.00025 2.09556 A39 2.09524 -0.00013 -0.00031 -0.00134 -0.00166 2.09358 A40 2.10894 -0.00085 -0.00383 0.00059 -0.00325 2.10569 A41 2.08506 0.00063 0.00218 -0.00060 0.00158 2.08664 A42 2.08642 0.00020 0.00165 -0.00048 0.00117 2.08759 A43 2.10582 0.00499 0.00680 0.00395 0.01074 2.11656 A44 2.11531 -0.00414 -0.00732 -0.00642 -0.01374 2.10157 A45 2.06162 -0.00085 0.00026 0.00233 0.00257 2.06420 A46 2.10675 0.00018 -0.00066 -0.00141 -0.00208 2.10467 A47 2.09765 0.00019 -0.00082 0.00062 -0.00019 2.09746 A48 2.07711 -0.00037 0.00152 0.00092 0.00244 2.07955 A49 2.09536 0.00016 0.00034 0.00062 0.00094 2.09630 A50 2.09348 -0.00006 -0.00001 -0.00098 -0.00098 2.09250 A51 2.09432 -0.00010 -0.00032 0.00037 0.00006 2.09438 A52 2.10153 -0.00049 -0.00060 -0.00096 -0.00158 2.09995 A53 2.08984 0.00024 0.00013 0.00053 0.00067 2.09051 A54 2.09181 0.00025 0.00045 0.00042 0.00088 2.09268 A55 2.09332 0.00029 0.00059 0.00023 0.00080 2.09412 A56 2.09640 0.00001 0.00041 0.00016 0.00059 2.09699 A57 2.09342 -0.00030 -0.00100 -0.00039 -0.00138 2.09204 A58 2.10720 0.00070 -0.00005 -0.00116 -0.00123 2.10597 A59 2.08504 -0.00037 0.00033 -0.00185 -0.00152 2.08352 A60 2.08870 -0.00034 -0.00023 0.00280 0.00257 2.09127 D1 2.71796 0.00004 0.02476 0.06357 0.08824 2.80620 D2 -0.46845 0.00054 0.03997 0.06716 0.10723 -0.36122 D3 -1.50329 -0.00047 0.02180 0.07515 0.09687 -1.40642 D4 1.59349 0.00003 0.03701 0.07874 0.11585 1.70934 D5 0.55729 0.00016 0.02767 0.07144 0.09900 0.65629 D6 -2.62911 0.00066 0.04288 0.07503 0.11798 -2.51113 D7 3.10956 -0.00083 -0.03027 -0.10366 -0.13433 2.97523 D8 -0.99830 -0.00028 -0.01611 -0.15181 -0.16794 -1.16624 D9 0.97042 0.00107 -0.01798 -0.12244 -0.14026 0.83016 D10 0.01265 -0.00150 -0.04547 -0.10814 -0.15382 -0.14117 D11 2.18797 -0.00096 -0.03131 -0.15628 -0.18743 2.00054 D12 -2.12649 0.00039 -0.03318 -0.12691 -0.15975 -2.28624 D13 1.41417 -0.00158 0.07900 0.05534 0.13434 1.54851 D14 -2.79698 -0.00021 0.05994 0.14228 0.20275 -2.59424 D15 -0.82274 0.00118 0.08677 0.12611 0.21293 -0.60981 D16 -0.73224 -0.00101 0.07324 0.09808 0.17103 -0.56121 D17 1.33979 0.00036 0.05417 0.18502 0.23944 1.57923 D18 -2.96915 0.00175 0.08101 0.16886 0.24962 -2.71953 D19 -2.75268 -0.00247 0.07168 0.07626 0.14765 -2.60503 D20 -0.68064 -0.00110 0.05262 0.16320 0.21606 -0.46459 D21 1.29360 0.00028 0.07945 0.14703 0.22624 1.51984 D22 -2.20184 0.00094 -0.01142 -0.00538 -0.01693 -2.21877 D23 0.99972 0.00013 -0.01603 -0.02782 -0.04403 0.95569 D24 1.99005 0.00016 0.00445 -0.09150 -0.08750 1.90254 D25 -1.09158 -0.00066 -0.00016 -0.11395 -0.11460 -1.20618 D26 0.00218 0.00130 0.00931 -0.09816 -0.08820 -0.08601 D27 -3.07944 0.00048 0.00470 -0.12060 -0.11530 3.08844 D28 0.49935 0.00018 0.00540 0.05505 0.06063 0.55998 D29 -2.58458 -0.00009 -0.00315 0.04353 0.04050 -2.54409 D30 -2.70413 0.00127 0.01016 0.07899 0.08903 -2.61510 D31 0.49512 0.00100 0.00161 0.06746 0.06890 0.56402 D32 0.48429 0.00144 0.00642 0.04373 0.05027 0.53457 D33 -2.62485 0.00154 0.01435 0.04884 0.06329 -2.56156 D34 -2.59729 0.00084 0.00206 0.02144 0.02339 -2.57390 D35 0.57676 0.00095 0.00998 0.02655 0.03641 0.61316 D36 -3.13108 -0.00013 -0.00629 0.01357 0.00728 -3.12380 D37 0.08645 0.00033 0.00488 0.02080 0.02576 0.11221 D38 -0.04595 0.00018 0.00204 0.02496 0.02701 -0.01894 D39 -3.11161 0.00064 0.01321 0.03219 0.04550 -3.06611 D40 3.10354 -0.00019 -0.00381 0.00338 -0.00041 3.10313 D41 0.04219 0.00002 -0.00390 0.01033 0.00643 0.04863 D42 0.01750 -0.00027 -0.01166 -0.00812 -0.01971 -0.00221 D43 -3.04386 -0.00006 -0.01176 -0.00116 -0.01286 -3.05672 D44 0.03959 -0.00000 0.00821 -0.02352 -0.01531 0.02428 D45 -3.10034 0.00005 0.00545 -0.00998 -0.00453 -3.10487 D46 3.10502 -0.00050 -0.00350 -0.03012 -0.03353 3.07148 D47 -0.03491 -0.00044 -0.00626 -0.01658 -0.02275 -0.05766 D48 -0.00384 -0.00016 -0.00942 0.00479 -0.00460 -0.00843 D49 3.12513 -0.00011 -0.00930 0.01399 0.00471 3.12984 D50 3.13609 -0.00021 -0.00666 -0.00878 -0.01538 3.12070 D51 -0.01813 -0.00016 -0.00653 0.00042 -0.00607 -0.02420 D52 -0.02472 0.00007 -0.00029 0.01225 0.01199 -0.01273 D53 3.10168 -0.00000 0.00102 0.00595 0.00700 3.10868 D54 3.12948 0.00002 -0.00041 0.00308 0.00269 3.13218 D55 -0.02729 -0.00005 0.00090 -0.00322 -0.00230 -0.02959 D56 0.01728 0.00015 0.01083 -0.01033 0.00052 0.01780 D57 3.07857 -0.00004 0.01095 -0.01729 -0.00632 3.07226 D58 -3.10913 0.00021 0.00951 -0.00403 0.00549 -3.10364 D59 -0.04784 0.00002 0.00963 -0.01100 -0.00134 -0.04918 D60 3.13988 0.00007 0.00446 -0.00045 0.00405 -3.13925 D61 0.06116 0.00015 0.00363 -0.00297 0.00069 0.06185 D62 -0.03318 -0.00009 -0.00343 -0.00557 -0.00900 -0.04218 D63 -3.11191 -0.00002 -0.00427 -0.00808 -0.01236 -3.12427 D64 3.11909 -0.00001 -0.00654 -0.01015 -0.01666 3.10244 D65 0.04983 0.00005 -0.00731 -0.00673 -0.01401 0.03581 D66 0.00915 -0.00002 0.00101 -0.00521 -0.00419 0.00497 D67 -3.06011 0.00004 0.00024 -0.00179 -0.00154 -3.06165 D68 0.03112 0.00017 0.00434 0.00974 0.01409 0.04521 D69 -3.10288 0.00005 0.00010 0.00852 0.00862 -3.09426 D70 3.11058 0.00011 0.00509 0.01222 0.01733 3.12790 D71 -0.02342 -0.00001 0.00085 0.01099 0.01185 -0.01157 D72 -0.00456 -0.00011 -0.00280 -0.00320 -0.00601 -0.01056 D73 3.13281 -0.00018 -0.00562 -0.00594 -0.01157 3.12125 D74 3.12944 0.00001 0.00144 -0.00198 -0.00053 3.12891 D75 -0.01637 -0.00007 -0.00138 -0.00472 -0.00609 -0.02246 D76 -0.01939 -0.00001 0.00035 -0.00756 -0.00721 -0.02660 D77 3.11266 -0.00003 -0.00002 -0.00651 -0.00652 3.10614 D78 3.12643 0.00007 0.00318 -0.00481 -0.00164 3.12479 D79 -0.02470 0.00004 0.00281 -0.00377 -0.00095 -0.02566 D80 0.01671 0.00008 0.00051 0.01176 0.01228 0.02899 D81 3.08583 0.00001 0.00130 0.00814 0.00945 3.09528 D82 -3.11536 0.00010 0.00087 0.01071 0.01158 -3.10378 D83 -0.04624 0.00003 0.00166 0.00709 0.00875 -0.03749 Item Value Threshold Converged? Maximum Force 0.009104 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.621868 0.001800 NO RMS Displacement 0.122705 0.001200 NO Predicted change in Energy=-1.420039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092051 -1.127572 0.660821 2 6 0 0.270639 -0.530884 2.032367 3 6 0 1.372302 0.509269 2.196236 4 6 0 1.305203 1.208790 3.561079 5 6 0 2.057127 0.562835 4.681241 6 6 0 1.394275 0.266161 5.911430 7 6 0 0.014466 -0.080302 5.949422 8 6 0 -0.610037 -0.342436 7.150289 9 6 0 0.102720 -0.241338 8.346658 10 6 0 1.452614 0.114831 8.341689 11 6 0 2.097420 0.355730 7.146054 12 1 0 3.127751 0.694704 7.151607 13 1 0 1.989100 0.220435 9.275952 14 1 0 -0.397754 -0.438231 9.287166 15 1 0 -1.651189 -0.638199 7.164478 16 1 0 -0.526011 -0.224005 5.024244 17 6 0 3.468152 0.284134 4.511317 18 6 0 4.285539 1.101745 3.694041 19 6 0 5.628546 0.821481 3.539790 20 6 0 6.183225 -0.306859 4.148101 21 6 0 5.390354 -1.148668 4.923228 22 6 0 4.052151 -0.851698 5.119887 23 1 0 3.426115 -1.532128 5.688647 24 1 0 5.815538 -2.040257 5.366488 25 1 0 7.233374 -0.532003 4.008006 26 1 0 6.252387 1.479027 2.947786 27 1 0 3.874600 1.987266 3.226336 28 1 0 1.668611 2.241063 3.470543 29 1 0 0.251077 1.300745 3.824045 30 1 0 2.334693 0.006473 2.056841 31 1 0 1.299782 1.238799 1.384494 32 8 0 -0.434748 -0.828065 2.971976 33 1 0 -0.458588 -2.063426 0.732542 34 1 0 -0.487002 -0.428630 0.048134 35 1 0 1.046740 -1.284913 0.154770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506343 0.000000 3 C 2.583755 1.523952 0.000000 4 C 3.916864 2.536483 1.535131 0.000000 5 C 4.783596 3.377025 2.578199 1.495798 0.000000 6 C 5.586338 4.116427 3.723204 2.533897 1.428549 7 C 5.391855 3.951199 4.034566 3.005319 2.488850 8 C 6.574387 5.196559 5.403490 4.353949 3.745594 9 C 7.736771 6.323157 6.324788 5.143015 4.231038 10 C 7.898762 6.451477 6.158622 4.906395 3.736980 11 C 6.948377 5.502091 5.005005 3.769266 2.473827 12 H 7.393678 5.989305 5.260389 4.059293 2.695613 13 H 8.923923 7.482454 7.112401 5.839892 4.607953 14 H 8.667695 7.286113 7.369677 6.196839 5.314425 15 H 6.750995 5.481195 5.928035 5.013592 4.621748 16 H 4.498655 3.111295 3.484094 2.747198 2.722016 17 C 5.311995 4.127170 3.130954 2.536984 1.448288 18 C 5.635212 4.641773 3.328873 2.985220 2.496158 19 C 6.537587 5.727860 4.474173 4.340709 3.758303 20 C 7.066618 6.283724 5.255552 5.141681 4.250328 21 C 6.800043 5.911871 5.131276 4.909330 3.754757 22 C 5.970073 4.892396 4.193037 3.771103 2.484640 23 H 6.046378 4.932333 4.536782 4.066626 2.697752 24 H 7.465561 6.643830 6.024362 5.844564 4.622911 25 H 7.909289 7.237599 6.222454 6.194620 5.333428 26 H 7.069251 6.376444 5.031947 4.992373 4.630818 27 H 5.530982 4.555785 3.083355 2.705528 2.729279 28 H 4.661307 3.421457 2.170431 1.098113 2.105513 29 H 3.990990 2.562295 2.129164 1.090316 2.130989 30 H 2.874782 2.132995 1.094729 2.183608 2.697046 31 H 2.753548 2.147242 1.093800 2.176798 3.449499 32 O 2.389280 1.211921 2.378163 2.742854 3.326505 33 H 1.088196 2.137756 3.480419 4.671078 5.368268 34 H 1.095083 2.126418 2.991823 4.270119 5.377851 35 H 1.091914 2.167087 2.737273 4.229456 4.992394 6 7 8 9 10 6 C 0.000000 7 C 1.423149 0.000000 8 C 2.433604 1.378694 0.000000 9 C 2.802857 2.404259 1.396260 0.000000 10 C 2.435665 2.798086 2.425501 1.396099 0.000000 11 C 1.423633 2.441464 2.796028 2.403491 1.379620 12 H 2.174081 3.426139 3.879011 3.384544 2.135096 13 H 3.417004 3.880132 3.404524 2.152963 1.082505 14 H 3.886275 3.382096 2.149532 1.083418 2.150270 15 H 3.415091 2.135887 1.082439 2.152032 3.403890 16 H 2.171373 1.081074 2.130998 3.381426 3.877526 17 C 2.502319 3.758844 4.897794 5.129532 4.331606 18 C 3.738238 4.972529 6.164250 6.398961 5.531736 19 C 4.884885 6.175551 7.301392 7.400697 6.402812 20 C 5.135340 6.430371 7.427166 7.389500 6.335826 21 C 4.352807 5.576258 6.450930 6.364134 5.365455 22 C 2.990059 4.193576 5.110565 5.136400 4.251092 23 H 2.722471 3.716874 4.454467 4.447034 3.694024 24 H 5.016382 6.150908 6.881319 6.689829 5.703624 25 H 6.193155 7.489043 8.451566 8.351923 7.253716 26 H 5.818546 7.095984 8.250552 8.362170 7.347996 27 H 4.040290 5.156615 6.398194 6.738803 5.961449 28 H 3.151734 3.777536 5.040559 5.691294 5.319359 29 H 2.595080 2.545683 3.808603 4.780592 4.822778 30 H 3.976138 4.532458 5.893758 6.678691 6.347371 31 H 4.631209 4.922462 6.276312 7.217721 7.049058 32 O 3.630846 3.102601 4.210091 5.433262 5.769316 33 H 5.973354 5.601107 6.646218 7.849194 8.142273 34 H 6.196787 5.932790 7.103743 8.321559 8.534665 35 H 5.972080 6.007885 7.250549 8.311875 8.315628 11 12 13 14 15 11 C 0.000000 12 H 1.084674 0.000000 13 H 2.136938 2.456482 0.000000 14 H 3.382399 4.274733 2.476093 0.000000 15 H 3.878182 4.961357 4.295029 2.473235 0.000000 16 H 3.423530 4.326624 4.959872 4.270228 2.453199 17 C 2.970837 2.693617 4.989329 6.186742 5.839316 18 C 4.154612 3.668912 6.099842 7.455723 7.093382 19 C 5.068621 4.394914 6.819852 8.422321 8.262177 20 C 5.110827 4.400011 6.645568 8.350840 8.401568 21 C 4.248245 3.671929 5.691149 7.283603 7.407233 22 C 3.063366 2.715467 4.762198 6.110550 6.062509 23 H 2.730105 2.681055 4.243259 5.363573 5.362480 24 H 4.767810 4.229758 5.919144 7.519521 7.807083 25 H 6.083868 5.314431 7.471267 9.279679 9.429213 26 H 6.012570 5.296283 7.733392 9.385520 9.204870 27 H 4.602659 4.199554 6.578348 7.801904 7.275739 28 H 4.153040 4.250947 6.155358 6.729159 5.740764 29 H 3.916347 4.440181 5.823322 5.769810 4.305416 30 H 5.106699 5.201850 7.230545 7.742198 6.510822 31 H 5.883163 6.074298 7.986697 8.255076 6.755706 32 O 5.023562 5.699083 6.834801 6.327320 4.369537 33 H 7.315643 7.853248 9.175895 8.707845 6.695026 34 H 7.594401 8.049077 9.576272 9.239468 7.213986 35 H 7.257665 7.563413 9.292474 9.284616 7.538771 16 17 18 19 20 16 H 0.000000 17 C 4.058896 0.000000 18 C 5.165081 1.415821 0.000000 19 C 6.416792 2.428973 1.380583 0.000000 20 C 6.766708 2.802289 2.406564 1.396733 0.000000 21 C 5.989038 2.432582 2.792110 2.419116 1.392160 22 C 4.621981 1.414754 2.429702 2.789490 2.404723 23 H 4.215675 2.164875 3.413848 3.873986 3.387658 24 H 6.605387 3.412380 3.874294 3.400196 2.150425 25 H 7.831709 3.885396 3.384884 2.150958 1.083111 26 H 7.290999 3.409452 2.137225 1.082596 2.152888 27 H 5.242859 2.171874 1.082481 2.129234 3.382663 28 H 3.647865 2.855018 2.862919 4.207267 5.228072 29 H 2.090265 3.443168 4.041458 5.406262 6.154655 30 H 4.128223 2.717771 2.772336 3.703086 4.391212 31 H 4.326788 3.923038 3.777239 4.853622 5.820189 32 O 2.141267 4.340413 5.150403 6.309274 6.741846 33 H 4.669767 5.933756 6.426159 7.297707 7.672369 34 H 4.980468 6.005936 6.197727 7.152227 7.830484 35 H 5.225978 5.225385 5.358395 6.073565 6.579267 21 22 23 24 25 21 C 0.000000 22 C 1.384794 0.000000 23 H 2.142696 1.085539 0.000000 24 H 1.082678 2.140798 2.464006 0.000000 25 H 2.148169 3.385065 4.280191 2.475997 0.000000 26 H 3.398566 3.871865 4.956531 4.292588 2.476014 27 H 3.874408 3.417130 4.318595 4.956656 4.270725 28 H 5.239460 4.238723 4.716544 6.254703 6.240621 29 H 5.798275 4.556356 4.645726 6.671180 7.221169 30 H 4.345986 3.615020 4.092495 5.221030 5.300385 31 H 5.912311 5.089093 5.543019 6.855694 6.725033 32 O 6.151584 4.974569 4.773077 6.802145 7.743456 33 H 7.253190 6.408108 6.319507 7.799914 8.499424 34 H 7.669961 6.819499 6.953098 8.402633 8.677297 35 H 6.451646 5.820013 6.028792 7.104505 7.327260 26 27 28 29 30 26 H 0.000000 27 H 2.447400 0.000000 28 H 4.676000 2.233929 0.000000 29 H 6.067564 3.736106 1.737402 0.000000 30 H 4.279080 2.768136 2.726832 3.023178 0.000000 31 H 5.199028 3.253041 2.343538 2.656130 1.744052 32 O 7.073968 5.153763 3.753963 2.393368 3.033764 33 H 7.905281 6.434566 5.527228 4.623707 3.720305 34 H 7.580666 5.912790 4.846319 4.218175 3.490870 35 H 6.522198 5.304571 4.879917 4.558760 2.635218 31 32 33 34 35 31 H 0.000000 32 O 3.130594 0.000000 33 H 3.797577 2.557684 0.000000 34 H 2.785457 2.951462 1.772506 0.000000 35 H 2.818754 3.215613 1.790507 1.759817 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -1.362861 -4.262899 -0.852272 2 6 0 -0.537280 -3.126089 -0.308996 3 6 0 -1.229765 -2.164318 0.649071 4 6 0 -0.237887 -1.198031 1.311714 5 6 0 0.038661 0.079339 0.584213 6 6 0 1.384439 0.463347 0.297559 7 6 0 2.397199 -0.503874 0.044271 8 6 0 3.694187 -0.111284 -0.209682 9 6 0 4.031715 1.243446 -0.191712 10 6 0 3.063174 2.213657 0.072322 11 6 0 1.756096 1.837599 0.303573 12 1 0 1.021591 2.589324 0.571772 13 1 0 3.340256 3.259257 0.114298 14 1 0 5.055318 1.543498 -0.381451 15 1 0 4.449099 -0.853701 -0.434625 16 1 0 2.130402 -1.548454 -0.035694 17 6 0 -1.072145 0.932495 0.215741 18 6 0 -2.250072 0.984899 0.999509 19 6 0 -3.301637 1.801200 0.633624 20 6 0 -3.233632 2.544743 -0.546791 21 6 0 -2.102148 2.478107 -1.355130 22 6 0 -1.024500 1.696331 -0.974139 23 1 0 -0.161214 1.612028 -1.626846 24 1 0 -2.065549 3.029943 -2.285898 25 1 0 -4.069481 3.168848 -0.838304 26 1 0 -4.179150 1.865952 1.264332 27 1 0 -2.313843 0.425371 1.923970 28 1 0 -0.587356 -0.936045 2.319229 29 1 0 0.691190 -1.747081 1.467111 30 1 0 -1.995383 -1.620390 0.086575 31 1 0 -1.771628 -2.739907 1.405034 32 8 0 0.633451 -2.977640 -0.584864 33 1 0 -0.896834 -4.663302 -1.750418 34 1 0 -1.404899 -5.055986 -0.098315 35 1 0 -2.391401 -3.960250 -1.059112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4293578 0.3876441 0.2278125 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1223.0699801986 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.33D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.71D-07 NBFU= 585 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996842 0.000817 0.001919 -0.079383 Ang= 9.11 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998146 0.003310 0.002982 -0.060702 Ang= 6.98 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) = -733.229127704 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 0.000570542 -0.001016164 0.000800022 2 6 -0.000326494 0.000776849 -0.001540532 3 6 0.004673207 -0.000028596 -0.001869329 4 6 -0.008895516 0.000879935 -0.000132808 5 6 0.004118955 -0.000940388 0.000817456 6 6 -0.000829953 -0.000976428 0.002009856 7 6 -0.000892754 0.001313742 -0.000815419 8 6 0.001456650 -0.000411327 0.001015381 9 6 0.000115627 -0.000257623 0.000421224 10 6 -0.000198641 0.000675752 0.000264716 11 6 0.002644816 -0.000005913 -0.000767856 12 1 -0.001760076 -0.001395102 -0.000275095 13 1 -0.000016103 0.000052693 -0.000072711 14 1 0.000164856 0.000186174 0.000213705 15 1 0.000063247 -0.000002565 -0.000314174 16 1 0.000970126 0.001018719 -0.000022379 17 6 -0.003570625 0.002423338 0.000825546 18 6 0.000257677 0.000583043 -0.000318899 19 6 -0.000533288 0.000731083 -0.000180019 20 6 -0.000037792 -0.000409801 0.000095623 21 6 -0.000623145 -0.000288165 0.000391930 22 6 -0.001499120 -0.002046320 0.001842393 23 1 0.001710128 0.001832134 -0.000926360 24 1 -0.000084077 0.000215347 0.000129740 25 1 0.000046097 -0.000027625 -0.000006441 26 1 -0.000073530 -0.000089786 -0.000083191 27 1 -0.000118498 -0.000322060 0.000320952 28 1 0.003071833 -0.001535974 0.000288113 29 1 0.002552521 0.002031318 0.002706642 30 1 -0.000957769 -0.000015596 -0.002285622 31 1 -0.000600267 -0.000338035 0.000068043 32 8 -0.001009764 -0.002915293 -0.002778615 33 1 -0.000308806 0.000057309 -0.000257732 34 1 -0.000060428 0.000155674 0.000150456 35 1 -0.000019635 0.000089650 0.000285385 ------------------------------------------------------------------- Cartesian Forces: Max 0.008895516 RMS 0.001541595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011288114 RMS 0.001863471 Search for a local minimum. Step number 26 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.11933097 RMS(Int)= 0.00678440 Iteration 2 RMS(Cart)= 0.01258806 RMS(Int)= 0.00006469 Iteration 3 RMS(Cart)= 0.00010418 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 23 26 25 24 DE= 7.41D-05 DEPred=-1.42D-03 R=-5.22D-02 Trust test=-5.22D-02 RLast= 4.80D-01 DXMaxT set to 3.25D-01 ITU= -1 -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 ITU= 0 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52916. Iteration 1 RMS(Cart)= 0.04232982 RMS(Int)= 0.00075827 Iteration 2 RMS(Cart)= 0.00128790 RMS(Int)= 0.00011292 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00011292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84123 0.00242 0.00587 0.00000 0.01122 2.85245 R2 2.05631 0.00015 0.00042 0.00000 0.00051 2.05681 R3 2.07054 -0.00021 -0.00057 0.00000 -0.00170 2.06884 R4 2.06236 -0.00014 -0.00026 0.00000 0.00079 2.06315 R5 2.89112 -0.00382 -0.00554 0.00000 -0.01681 2.87432 R6 2.29067 -0.00075 -0.00156 0.00000 -0.00203 2.28864 R7 2.91853 -0.00171 0.00543 0.00000 -0.01213 2.90641 R8 2.06957 -0.00134 -0.00405 0.00000 -0.00489 2.06468 R9 2.06409 0.00176 0.00391 0.00000 0.00680 2.07089 R10 2.83208 0.00056 0.00305 0.00000 -0.00238 2.82970 R11 2.07465 -0.00067 -0.00190 0.00000 -0.00142 2.07323 R12 2.06280 -0.00260 -0.00846 0.00000 -0.01087 2.05193 R13 2.70111 -0.00131 -0.00046 0.00000 -0.00201 2.69910 R14 2.72575 0.00106 -0.00581 0.00000 0.00531 2.73106 R15 2.68457 -0.00026 -0.00178 0.00000 0.00303 2.68759 R16 2.69313 -0.00075 -0.00236 0.00000 -0.00522 2.68791 R17 2.60798 -0.00093 -0.00020 0.00000 -0.00281 2.60517 R18 2.04221 0.00045 0.00100 0.00000 0.00173 2.04393 R19 2.63771 0.00069 0.00107 0.00000 0.00191 2.63962 R20 2.04557 -0.00005 -0.00004 0.00000 -0.00010 2.04547 R21 2.63863 0.00003 0.00033 0.00000 -0.00006 2.63857 R22 2.04752 -0.00005 -0.00003 0.00000 -0.00019 2.04733 R23 2.60623 -0.00019 0.00007 0.00000 0.00092 2.60716 R24 2.04562 -0.00008 -0.00016 0.00000 -0.00014 2.04548 R25 2.04716 -0.00176 -0.00390 0.00000 -0.00132 2.04584 R26 2.67930 0.00011 0.00016 0.00000 -0.00363 2.67567 R27 2.67886 -0.00106 -0.00075 0.00000 -0.00610 2.67275 R28 2.60653 0.00039 0.00008 0.00000 0.00247 2.60900 R29 2.04730 -0.00173 -0.00111 0.00000 -0.00281 2.04448 R30 2.64197 -0.00084 -0.00016 0.00000 -0.00269 2.63928 R31 2.04561 -0.00000 -0.00006 0.00000 0.00014 2.04575 R32 2.63216 -0.00060 -0.00019 0.00000 -0.00155 2.63061 R33 2.04692 0.00003 0.00009 0.00000 -0.00004 2.04688 R34 2.61564 -0.00063 -0.00125 0.00000 0.00000 2.61564 R35 2.04586 -0.00015 -0.00028 0.00000 -0.00018 2.04568 R36 2.04726 -0.00136 -0.00363 0.00000 0.00049 2.04775 A1 1.91991 -0.00024 -0.00179 0.00000 -0.00330 1.91661 A2 1.88857 0.00020 0.00294 0.00000 0.01015 1.89872 A3 1.96014 0.00072 0.00139 0.00000 -0.00313 1.95701 A4 1.89032 -0.00041 -0.00305 0.00000 0.00128 1.89160 A5 1.93236 -0.00035 -0.00200 0.00000 -0.00702 1.92534 A6 1.87009 0.00006 0.00254 0.00000 0.00270 1.87279 A7 2.03289 0.00093 -0.00199 0.00000 0.00707 2.03997 A8 2.12708 0.00272 0.00308 0.00000 0.01693 2.14401 A9 2.12232 -0.00363 -0.00067 0.00000 -0.02316 2.09916 A10 2.01571 -0.00910 -0.00971 0.00000 -0.07003 1.94568 A11 1.88095 0.00236 0.00025 0.00000 0.00397 1.88492 A12 1.87150 0.00352 0.00323 0.00000 0.03607 1.90757 A13 1.93607 0.00394 0.01591 0.00000 0.01993 1.95600 A14 1.91406 0.00118 -0.00645 0.00000 0.01099 1.92504 A15 1.83596 -0.00126 -0.00307 0.00000 0.00510 1.84106 A16 2.02431 0.00391 0.00472 0.00000 0.01509 2.03940 A17 1.88507 -0.00113 -0.00739 0.00000 0.02603 1.91110 A18 1.89932 0.00104 0.02988 0.00000 0.00077 1.90009 A19 1.84975 -0.00023 -0.01305 0.00000 0.01450 1.86425 A20 1.96536 -0.00498 -0.02781 0.00000 -0.07294 1.89242 A21 1.82725 0.00124 0.01298 0.00000 0.01983 1.84709 A22 2.11170 -0.00654 -0.00541 0.00000 -0.02122 2.09048 A23 2.05704 0.00704 0.00304 0.00000 0.02312 2.08016 A24 2.11286 -0.00045 0.00259 0.00000 -0.00066 2.11219 A25 2.12463 -0.00391 -0.01002 0.00000 -0.01304 2.11159 A26 2.09729 0.00268 0.00396 0.00000 0.00631 2.10360 A27 2.05988 0.00124 0.00641 0.00000 0.00776 2.06764 A28 2.10208 -0.00026 -0.00328 0.00000 -0.00089 2.10119 A29 2.08665 -0.00030 -0.00334 0.00000 -0.00231 2.08434 A30 2.09196 0.00053 0.00576 0.00000 0.00086 2.09282 A31 2.10002 -0.00054 -0.00112 0.00000 -0.00518 2.09484 A32 2.08981 0.00014 -0.00024 0.00000 0.00326 2.09306 A33 2.09335 0.00041 0.00136 0.00000 0.00188 2.09524 A34 2.10239 0.00043 0.00188 0.00000 0.00432 2.10671 A35 2.09107 -0.00026 -0.00094 0.00000 -0.00356 2.08752 A36 2.08965 -0.00017 -0.00094 0.00000 -0.00070 2.08896 A37 2.09203 -0.00001 -0.00035 0.00000 0.00148 2.09351 A38 2.09581 0.00014 0.00068 0.00000 0.00043 2.09625 A39 2.09524 -0.00013 -0.00031 0.00000 -0.00197 2.09327 A40 2.10894 -0.00085 -0.00383 0.00000 -0.00708 2.10186 A41 2.08506 0.00063 0.00218 0.00000 0.00376 2.08882 A42 2.08642 0.00020 0.00165 0.00000 0.00283 2.08924 A43 2.10582 0.00499 0.00680 0.00000 0.01751 2.12333 A44 2.11531 -0.00414 -0.00732 0.00000 -0.02108 2.09423 A45 2.06162 -0.00085 0.00026 0.00000 0.00281 2.06443 A46 2.10675 0.00018 -0.00066 0.00000 -0.00274 2.10401 A47 2.09765 0.00019 -0.00082 0.00000 -0.00101 2.09664 A48 2.07711 -0.00037 0.00152 0.00000 0.00396 2.08107 A49 2.09536 0.00016 0.00034 0.00000 0.00127 2.09664 A50 2.09348 -0.00006 -0.00001 0.00000 -0.00100 2.09249 A51 2.09432 -0.00010 -0.00032 0.00000 -0.00025 2.09406 A52 2.10153 -0.00049 -0.00060 0.00000 -0.00219 2.09934 A53 2.08984 0.00024 0.00013 0.00000 0.00080 2.09064 A54 2.09181 0.00025 0.00045 0.00000 0.00133 2.09314 A55 2.09332 0.00029 0.00059 0.00000 0.00139 2.09471 A56 2.09640 0.00001 0.00041 0.00000 0.00100 2.09740 A57 2.09342 -0.00030 -0.00100 0.00000 -0.00239 2.09104 A58 2.10720 0.00070 -0.00005 0.00000 -0.00128 2.10592 A59 2.08504 -0.00037 0.00033 0.00000 -0.00119 2.08385 A60 2.08870 -0.00034 -0.00023 0.00000 0.00234 2.09104 D1 2.71796 0.00004 0.02476 0.00000 0.11292 2.83088 D2 -0.46845 0.00054 0.03997 0.00000 0.14729 -0.32116 D3 -1.50329 -0.00047 0.02180 0.00000 0.11858 -1.38472 D4 1.59349 0.00003 0.03701 0.00000 0.15294 1.74643 D5 0.55729 0.00016 0.02767 0.00000 0.12658 0.68387 D6 -2.62911 0.00066 0.04288 0.00000 0.16094 -2.46817 D7 3.10956 -0.00083 -0.03027 0.00000 -0.16480 2.94477 D8 -0.99830 -0.00028 -0.01611 0.00000 -0.18408 -1.18238 D9 0.97042 0.00107 -0.01798 0.00000 -0.15827 0.81215 D10 0.01265 -0.00150 -0.04547 0.00000 -0.19931 -0.18666 D11 2.18797 -0.00096 -0.03131 0.00000 -0.21860 1.96938 D12 -2.12649 0.00039 -0.03318 0.00000 -0.19279 -2.31928 D13 1.41417 -0.00158 0.07900 0.00000 0.21300 1.62717 D14 -2.79698 -0.00021 0.05994 0.00000 0.26233 -2.53465 D15 -0.82274 0.00118 0.08677 0.00000 0.29985 -0.52289 D16 -0.73224 -0.00101 0.07324 0.00000 0.24429 -0.48795 D17 1.33979 0.00036 0.05417 0.00000 0.29362 1.63341 D18 -2.96915 0.00175 0.08101 0.00000 0.33114 -2.63801 D19 -2.75268 -0.00247 0.07168 0.00000 0.21918 -2.53350 D20 -0.68064 -0.00110 0.05262 0.00000 0.26850 -0.41214 D21 1.29360 0.00028 0.07945 0.00000 0.30602 1.59962 D22 -2.20184 0.00094 -0.01142 0.00000 -0.02862 -2.23047 D23 0.99972 0.00013 -0.01603 0.00000 -0.06031 0.93941 D24 1.99005 0.00016 0.00445 0.00000 -0.08305 1.90700 D25 -1.09158 -0.00066 -0.00016 0.00000 -0.11473 -1.20631 D26 0.00218 0.00130 0.00931 0.00000 -0.07865 -0.07647 D27 3.20374 0.00048 0.00470 0.00000 -0.11034 3.09340 D28 0.49935 0.00018 0.00540 0.00000 0.06605 0.56540 D29 -2.58458 -0.00009 -0.00315 0.00000 0.03741 -2.54718 D30 -2.70413 0.00127 0.01016 0.00000 0.09913 -2.60500 D31 0.49512 0.00100 0.00161 0.00000 0.07049 0.56561 D32 0.48429 0.00144 0.00642 0.00000 0.05676 0.54105 D33 -2.62485 0.00154 0.01435 0.00000 0.07769 -2.54716 D34 -2.59729 0.00084 0.00206 0.00000 0.02539 -2.57190 D35 0.57676 0.00095 0.00998 0.00000 0.04632 0.62308 D36 -3.13108 -0.00013 -0.00629 0.00000 0.00104 -3.13004 D37 0.08645 0.00033 0.00488 0.00000 0.03069 0.11714 D38 -0.04595 0.00018 0.00204 0.00000 0.02908 -0.01687 D39 -3.11161 0.00064 0.01321 0.00000 0.05873 -3.05288 D40 3.10354 -0.00019 -0.00381 0.00000 -0.00414 3.09940 D41 0.04219 0.00002 -0.00390 0.00000 0.00260 0.04479 D42 0.01750 -0.00027 -0.01166 0.00000 -0.03139 -0.01390 D43 -3.04386 -0.00006 -0.01176 0.00000 -0.02466 -3.06851 D44 0.03959 -0.00000 0.00821 0.00000 -0.00706 0.03253 D45 -3.10034 0.00005 0.00545 0.00000 0.00095 -3.09939 D46 3.10502 -0.00050 -0.00350 0.00000 -0.03699 3.06803 D47 -0.03491 -0.00044 -0.00626 0.00000 -0.02899 -0.06389 D48 -0.00384 -0.00016 -0.00942 0.00000 -0.01400 -0.01783 D49 3.12513 -0.00011 -0.00930 0.00000 -0.00457 3.12056 D50 3.13609 -0.00021 -0.00666 0.00000 -0.02200 3.11408 D51 -0.01813 -0.00016 -0.00653 0.00000 -0.01258 -0.03072 D52 -0.02472 0.00007 -0.00029 0.00000 0.01170 -0.01302 D53 3.10168 -0.00000 0.00102 0.00000 0.00802 3.10970 D54 3.12948 0.00002 -0.00041 0.00000 0.00229 3.13178 D55 -0.02729 -0.00005 0.00090 0.00000 -0.00139 -0.02868 D56 0.01728 0.00015 0.01083 0.00000 0.01134 0.02862 D57 3.07857 -0.00004 0.01095 0.00000 0.00464 3.08322 D58 -3.10913 0.00021 0.00951 0.00000 0.01500 -3.09414 D59 -0.04784 0.00002 0.00963 0.00000 0.00830 -0.03954 D60 -3.14330 0.00007 0.00446 0.00000 0.00859 -3.13471 D61 0.06116 0.00015 0.00363 0.00000 0.00438 0.06554 D62 -0.03318 -0.00009 -0.00343 0.00000 -0.01243 -0.04562 D63 -3.11191 -0.00002 -0.00427 0.00000 -0.01665 -3.12856 D64 3.11909 -0.00001 -0.00654 0.00000 -0.02312 3.09597 D65 0.04983 0.00005 -0.00731 0.00000 -0.02126 0.02857 D66 0.00915 -0.00002 0.00101 0.00000 -0.00318 0.00598 D67 -3.06011 0.00004 0.00024 0.00000 -0.00131 -3.06143 D68 0.03112 0.00017 0.00434 0.00000 0.01844 0.04956 D69 -3.10288 0.00005 0.00010 0.00000 0.00872 -3.09416 D70 3.11058 0.00011 0.00509 0.00000 0.02244 3.13302 D71 -0.02342 -0.00001 0.00085 0.00000 0.01272 -0.01070 D72 -0.00456 -0.00011 -0.00280 0.00000 -0.00882 -0.01337 D73 3.13281 -0.00018 -0.00562 0.00000 -0.01719 3.11562 D74 3.12944 0.00001 0.00144 0.00000 0.00091 3.13036 D75 -0.01637 -0.00007 -0.00138 0.00000 -0.00746 -0.02383 D76 -0.01939 -0.00001 0.00035 0.00000 -0.00686 -0.02625 D77 3.11266 -0.00003 -0.00002 0.00000 -0.00653 3.10614 D78 3.12643 0.00007 0.00318 0.00000 0.00152 3.12795 D79 -0.02470 0.00004 0.00281 0.00000 0.00186 -0.02284 D80 0.01671 0.00008 0.00051 0.00000 0.01280 0.02951 D81 3.08583 0.00001 0.00130 0.00000 0.01078 3.09661 D82 -3.11536 0.00010 0.00087 0.00000 0.01245 -3.10291 D83 -0.04624 0.00003 0.00166 0.00000 0.01043 -0.03582 Item Value Threshold Converged? Maximum Force 0.011288 0.000450 NO RMS Force 0.001863 0.000300 NO Maximum Displacement 0.203874 0.001800 NO RMS Displacement 0.042534 0.001200 NO Predicted change in Energy=-5.629495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046992 -1.085584 0.621854 2 6 0 0.239002 -0.520450 2.008286 3 6 0 1.382602 0.464436 2.197199 4 6 0 1.299212 1.169275 3.561641 5 6 0 2.066802 0.552245 4.689614 6 6 0 1.406640 0.264540 5.923090 7 6 0 0.034348 -0.108028 5.949559 8 6 0 -0.594220 -0.369836 7.148262 9 6 0 0.105735 -0.232241 8.349202 10 6 0 1.448907 0.149148 8.351918 11 6 0 2.101970 0.379285 7.158614 12 1 0 3.127116 0.727224 7.166508 13 1 0 1.973829 0.281539 9.289236 14 1 0 -0.400438 -0.420759 9.288356 15 1 0 -1.627936 -0.690741 7.157114 16 1 0 -0.487486 -0.280486 5.017996 17 6 0 3.477959 0.289712 4.521233 18 6 0 4.291836 1.102909 3.695943 19 6 0 5.636036 0.826365 3.545056 20 6 0 6.194143 -0.296384 4.160336 21 6 0 5.403603 -1.134311 4.941838 22 6 0 4.065430 -0.839651 5.137539 23 1 0 3.443287 -1.516081 5.711660 24 1 0 5.830437 -2.021955 5.391026 25 1 0 7.244126 -0.521474 4.018531 26 1 0 6.257567 1.480456 2.946881 27 1 0 3.876255 1.980877 3.219538 28 1 0 1.655795 2.202085 3.462668 29 1 0 0.256549 1.242797 3.855733 30 1 0 2.321421 -0.080560 2.073352 31 1 0 1.363179 1.201712 1.386659 32 8 0 -0.476042 -0.812032 2.941261 33 1 0 -0.566474 -1.983299 0.671072 34 1 0 -0.474657 -0.344215 0.008009 35 1 0 0.997698 -1.302640 0.130920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509450 0.000000 3 C 2.582272 1.521023 0.000000 4 C 3.910856 2.528266 1.538004 0.000000 5 C 4.827918 3.417755 2.586112 1.497412 0.000000 6 C 5.636895 4.159962 3.731327 2.531112 1.428304 7 C 5.416662 3.968074 4.028115 2.988902 2.480784 8 C 6.596775 5.209251 5.396004 4.337948 3.738478 9 C 7.774545 6.348861 6.321621 5.129266 4.225374 10 C 7.952599 6.492604 6.163146 4.899981 3.735874 11 C 7.006998 5.550320 5.014019 3.769180 2.475300 12 H 7.456939 6.041949 5.273179 4.065920 2.699979 13 H 8.983610 7.527619 7.118989 5.835112 4.608519 14 H 8.703473 7.308778 7.365277 6.181608 5.308713 15 H 6.758025 5.479497 5.915955 4.995526 4.613530 16 H 4.501102 3.105435 3.465406 2.723062 2.706597 17 C 5.372907 4.178768 3.134036 2.537988 1.445213 18 C 5.679632 4.680698 3.334295 2.996370 2.498277 19 C 6.590757 5.770923 4.476541 4.350391 3.758269 20 C 7.136607 6.336026 5.252017 5.144602 4.246792 21 C 6.881709 5.971235 5.124206 4.904842 3.747309 22 C 6.049772 4.953349 4.188533 3.764465 2.476393 23 H 6.134027 4.997370 4.529935 4.053489 2.686496 24 H 7.554471 6.705340 6.013810 5.836316 4.613397 25 H 7.978370 7.287856 6.216650 6.197530 5.329907 26 H 7.110665 6.411530 5.035832 5.006001 4.632624 27 H 5.551073 4.577486 3.092423 2.723395 2.734270 28 H 4.633276 3.396282 2.166904 1.097107 2.096735 29 H 3.990395 2.553901 2.150483 1.085837 2.109322 30 H 2.879227 2.129367 1.092584 2.195906 2.703720 31 H 2.747544 2.148496 1.095869 2.176165 3.438954 32 O 2.393334 1.211095 2.374354 2.731662 3.374025 33 H 1.088418 2.139359 3.481288 4.666358 5.432477 34 H 1.094783 2.131074 2.982596 4.250361 5.401859 35 H 1.091774 2.170701 2.745946 4.239236 5.036395 6 7 8 9 10 6 C 0.000000 7 C 1.422214 0.000000 8 C 2.430415 1.378596 0.000000 9 C 2.797349 2.403915 1.396827 0.000000 10 C 2.431935 2.799722 2.427447 1.396272 0.000000 11 C 1.422382 2.444248 2.798344 2.403418 1.379648 12 H 2.172603 3.426926 3.879719 3.383501 2.134422 13 H 3.413639 3.881596 3.406309 2.153465 1.082422 14 H 3.880745 3.381479 2.149453 1.083403 2.149834 15 H 3.412335 2.135634 1.082417 2.153349 3.405867 16 H 2.168862 1.081602 2.134808 3.383958 3.879335 17 C 2.501240 3.749236 4.890697 5.128126 4.337160 18 C 3.739973 4.967027 6.161252 6.399913 5.538051 19 C 4.884515 6.167141 7.295894 7.401668 6.410663 20 C 5.132457 6.417154 7.417207 7.390495 6.347056 21 C 4.346878 5.558566 6.436350 6.363274 5.377317 22 C 2.984207 4.176633 5.096672 5.134482 4.261003 23 H 2.713530 3.695954 4.436120 4.443436 3.704255 24 H 5.008106 6.129414 6.862476 6.687756 5.716500 25 H 6.190428 7.475340 8.441437 8.354339 7.267224 26 H 5.819602 7.089980 8.247555 8.364415 7.355951 27 H 4.044008 5.155268 6.398896 6.740042 5.965616 28 H 3.141629 3.761693 5.026027 5.675107 5.306799 29 H 2.560012 2.501642 3.763660 4.731780 4.778438 30 H 3.971952 4.500715 5.859978 6.657218 6.343062 31 H 4.632428 4.929632 6.284683 7.219030 7.044862 32 O 3.687113 3.131450 4.231826 5.469958 5.822757 33 H 6.043976 5.633831 6.675179 7.903906 8.222194 34 H 6.236830 5.967989 7.141299 8.362110 8.576964 35 H 6.014360 6.017616 7.255853 8.335556 8.360388 11 12 13 14 15 11 C 0.000000 12 H 1.082612 0.000000 13 H 2.136709 2.456559 0.000000 14 H 3.381999 4.273611 2.475959 0.000000 15 H 3.880355 4.961979 4.296974 2.474233 0.000000 16 H 3.423861 4.323995 4.961596 4.273549 2.458609 17 C 2.976096 2.704069 4.999633 6.186453 5.829178 18 C 4.160437 3.680018 6.110052 7.457485 7.088059 19 C 5.074180 4.406747 6.834047 8.424953 8.253112 20 C 5.117820 4.414917 6.667132 8.354673 8.385768 21 C 4.255097 3.687392 5.715580 7.286170 7.385576 22 C 3.070134 2.729880 4.782096 6.111360 6.042786 23 H 2.735913 2.692390 4.264949 5.363460 5.337398 24 H 4.774075 4.244793 5.947735 7.521756 7.779365 25 H 6.092065 5.330926 7.496745 9.285502 9.412376 26 H 6.018327 5.307762 7.746824 9.389247 9.198984 27 H 4.607548 4.208494 6.583936 7.803109 7.275862 28 H 4.145080 4.249521 6.143170 6.711635 5.727151 29 H 3.880754 4.412165 5.778930 5.719479 4.264853 30 H 5.110725 5.219377 7.233320 7.718842 6.466403 31 H 5.876876 6.061623 7.979370 8.257092 6.769512 32 O 5.084432 5.762358 6.891629 6.359592 4.372068 33 H 7.402067 7.948599 9.265818 8.759376 6.698219 34 H 7.635025 8.084853 9.619139 9.280959 7.249816 35 H 7.310046 7.625895 9.345438 9.305435 7.525674 16 17 18 19 20 16 H 0.000000 17 C 4.036912 0.000000 18 C 5.148157 1.415906 0.000000 19 C 6.394701 2.428624 1.380622 0.000000 20 C 6.736468 2.802036 2.406752 1.396645 0.000000 21 C 5.953129 2.431636 2.791673 2.418528 1.392056 22 C 4.588682 1.414360 2.429609 2.788981 2.404472 23 H 4.178378 2.163148 3.412076 3.871612 3.385480 24 H 6.564146 3.410937 3.873677 3.399754 2.150459 25 H 7.799669 3.885196 3.385070 2.151000 1.083162 26 H 7.272288 3.409205 2.137226 1.082566 2.152593 27 H 5.233589 2.170965 1.081895 2.129716 3.382842 28 H 3.629856 2.845701 2.865540 4.212091 5.227398 29 H 2.055441 3.424726 4.040871 5.404518 6.141407 30 H 4.074415 2.732545 2.813527 3.738329 4.404550 31 H 4.336875 3.889678 3.730896 4.801758 5.768517 32 O 2.143712 4.398213 5.193188 6.356604 6.800250 33 H 4.669213 6.028909 6.502129 7.390881 7.792726 34 H 5.010409 6.032762 6.197941 7.156922 7.856016 35 H 5.209038 5.287923 5.417324 6.140291 6.652202 21 22 23 24 25 21 C 0.000000 22 C 1.384135 0.000000 23 H 2.140377 1.083621 0.000000 24 H 1.082529 2.139474 2.461138 0.000000 25 H 2.148393 3.384897 4.278120 2.476631 0.000000 26 H 3.397958 3.871350 4.954131 4.292222 2.475774 27 H 3.873436 3.416123 4.315884 4.955487 4.271148 28 H 5.231209 4.226546 4.698708 6.244094 6.241491 29 H 5.772558 4.526278 4.605559 6.639575 7.208702 30 H 4.340328 3.606526 4.068979 5.204725 5.311417 31 H 5.866969 5.053556 5.515332 6.810535 6.669458 32 O 6.219035 5.044736 4.850973 6.872913 7.800380 33 H 7.389318 6.535425 6.457863 7.949838 8.622522 34 H 7.714976 6.868036 7.018204 8.458480 8.700305 35 H 6.525739 5.889955 6.096813 7.179240 7.398757 26 27 28 29 30 26 H 0.000000 27 H 2.448553 0.000000 28 H 4.686480 2.244658 0.000000 29 H 6.074102 3.748570 1.741443 0.000000 30 H 4.323549 2.825027 2.753857 3.031807 0.000000 31 H 5.144612 3.206571 2.322969 2.706038 1.741838 32 O 7.113159 5.178829 3.728471 2.365433 3.018959 33 H 7.984011 6.476666 5.499902 4.607290 3.731854 34 H 7.568965 5.886459 4.791361 4.225902 3.486145 35 H 6.583425 5.348564 4.880240 4.571956 2.649295 31 32 33 34 35 31 H 0.000000 32 O 3.139218 0.000000 33 H 3.792086 2.556130 0.000000 34 H 2.769152 2.970324 1.770502 0.000000 35 H 2.825285 3.211016 1.789327 1.761111 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -1.390039 -4.311002 -0.800910 2 6 0 -0.554887 -3.161353 -0.291726 3 6 0 -1.251642 -2.149344 0.604868 4 6 0 -0.242600 -1.200362 1.273241 5 6 0 0.037714 0.092172 0.571086 6 6 0 1.386749 0.470773 0.293927 7 6 0 2.380076 -0.508812 0.017508 8 6 0 3.681458 -0.130437 -0.235011 9 6 0 4.039919 1.218576 -0.182142 10 6 0 3.087555 2.198658 0.104246 11 6 0 1.773696 1.839194 0.323314 12 1 0 1.049363 2.595311 0.598409 13 1 0 3.381646 3.238160 0.171930 14 1 0 5.068681 1.506485 -0.362472 15 1 0 4.422959 -0.878958 -0.483046 16 1 0 2.089037 -1.544906 -0.090515 17 6 0 -1.065946 0.954887 0.215704 18 6 0 -2.247485 1.008874 0.994062 19 6 0 -3.291274 1.835470 0.628871 20 6 0 -3.214156 2.583901 -0.547786 21 6 0 -2.079454 2.513943 -1.351140 22 6 0 -1.008540 1.724372 -0.969628 23 1 0 -0.144160 1.639384 -1.617594 24 1 0 -2.034857 3.069283 -2.279298 25 1 0 -4.046254 3.212113 -0.841387 26 1 0 -4.171701 1.901555 1.255314 27 1 0 -2.319070 0.441706 1.912589 28 1 0 -0.592567 -0.944615 2.281090 29 1 0 0.696923 -1.727091 1.410706 30 1 0 -1.983867 -1.609774 -0.000484 31 1 0 -1.835175 -2.680539 1.365295 32 8 0 0.619111 -3.032977 -0.560050 33 1 0 -0.898803 -4.774128 -1.654640 34 1 0 -1.481005 -5.059453 -0.007124 35 1 0 -2.400903 -3.997776 -1.069264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4236821 0.3892330 0.2258105 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1221.7343357133 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.31D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.62D-07 NBFU= 585 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997114 0.001878 0.002169 -0.075870 Ang= 8.71 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.001000 0.000378 0.003560 Ang= 0.43 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) = -733.229017926 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 -0.000996121 -0.001147208 0.002239336 2 6 0.000811245 -0.001768283 -0.003981379 3 6 0.000746439 0.004291893 -0.001511129 4 6 -0.001657035 -0.000425763 0.002540115 5 6 0.003879767 -0.000357312 -0.000756942 6 6 -0.000262036 -0.001380223 0.000350238 7 6 -0.000369270 0.000082960 -0.000101461 8 6 0.001275464 -0.000129158 0.001274113 9 6 -0.000363481 -0.000145813 0.000301917 10 6 -0.000137818 0.000573824 0.000141867 11 6 0.000846573 -0.000073931 -0.000412971 12 1 -0.000495051 -0.000720416 -0.000347502 13 1 -0.000043633 -0.000174123 0.000033673 14 1 0.000167849 0.000061519 0.000215183 15 1 0.000028743 0.000044976 -0.000106977 16 1 0.000179820 0.001334813 0.000377634 17 6 -0.002117844 0.001296096 0.000839039 18 6 -0.000135982 0.000233086 0.000056879 19 6 -0.000632122 0.000730701 -0.000534361 20 6 -0.000104618 -0.000501032 0.000076943 21 6 -0.000023339 -0.000598909 0.000352821 22 6 -0.000497105 -0.001111844 0.001644142 23 1 0.000968401 0.001060621 -0.000265155 24 1 0.000066630 0.000125977 0.000125843 25 1 0.000035944 0.000067850 0.000139304 26 1 -0.000075827 -0.000032403 -0.000073318 27 1 -0.000223088 0.000148349 0.000157535 28 1 0.002128400 -0.000306778 0.000495069 29 1 -0.000572319 0.002933011 -0.000912145 30 1 0.000363121 -0.000411209 -0.000866340 31 1 -0.000728353 -0.001599452 0.000664671 32 8 -0.002499903 -0.003040986 -0.002495772 33 1 -0.000051395 0.000018927 -0.000153433 34 1 0.000245882 0.000487653 0.000063476 35 1 0.000242066 0.000432585 0.000429088 ------------------------------------------------------------------- Cartesian Forces: Max 0.004291893 RMS 0.001156539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012805874 RMS 0.001852916 Search for a local minimum. Step number 27 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 26 25 27 24 ITU= 0 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 ITU= 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65139. Iteration 1 RMS(Cart)= 0.06196545 RMS(Int)= 0.00126961 Iteration 2 RMS(Cart)= 0.00187987 RMS(Int)= 0.00005708 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00005707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85245 -0.00222 -0.00008 0.00000 -0.00008 2.85237 R2 2.05681 0.00001 0.00019 0.00000 0.00019 2.05700 R3 2.06884 0.00018 0.00041 0.00000 0.00041 2.06925 R4 2.06315 -0.00007 -0.00084 0.00000 -0.00084 2.06231 R5 2.87432 0.00542 0.00413 0.00000 0.00413 2.87845 R6 2.28864 0.00029 -0.00060 0.00000 -0.00060 2.28804 R7 2.90641 0.00613 0.01458 0.00000 0.01458 2.92099 R8 2.06468 0.00062 -0.00180 0.00000 -0.00180 2.06288 R9 2.07089 -0.00155 0.00038 0.00000 0.00038 2.07127 R10 2.82970 0.00342 0.00530 0.00000 0.00530 2.83500 R11 2.07323 0.00036 -0.00142 0.00000 -0.00142 2.07182 R12 2.05193 0.00050 -0.00334 0.00000 -0.00334 2.04860 R13 2.69910 0.00121 0.00074 0.00000 0.00074 2.69984 R14 2.73106 -0.00323 -0.01061 0.00000 -0.01061 2.72044 R15 2.68759 -0.00053 -0.00416 0.00000 -0.00415 2.68344 R16 2.68791 -0.00002 0.00050 0.00000 0.00050 2.68841 R17 2.60517 0.00119 0.00159 0.00000 0.00159 2.60676 R18 2.04393 -0.00062 0.00010 0.00000 0.00010 2.04404 R19 2.63962 -0.00010 0.00007 0.00000 0.00007 2.63969 R20 2.04547 -0.00004 0.00002 0.00000 0.00002 2.04549 R21 2.63857 -0.00065 0.00045 0.00000 0.00045 2.63902 R22 2.04733 0.00010 0.00009 0.00000 0.00009 2.04742 R23 2.60716 -0.00004 -0.00052 0.00000 -0.00052 2.60664 R24 2.04548 -0.00001 -0.00010 0.00000 -0.00010 2.04538 R25 2.04584 -0.00070 -0.00393 0.00000 -0.00393 2.04191 R26 2.67567 -0.00054 0.00256 0.00000 0.00256 2.67823 R27 2.67275 0.00085 0.00306 0.00000 0.00306 2.67581 R28 2.60900 -0.00055 -0.00151 0.00000 -0.00151 2.60749 R29 2.04448 0.00014 0.00047 0.00000 0.00047 2.04495 R30 2.63928 0.00101 0.00155 0.00000 0.00156 2.64083 R31 2.04575 -0.00002 -0.00016 0.00000 -0.00016 2.04559 R32 2.63061 0.00037 0.00077 0.00000 0.00077 2.63138 R33 2.04688 0.00000 0.00014 0.00000 0.00014 2.04702 R34 2.61564 -0.00014 -0.00153 0.00000 -0.00153 2.61410 R35 2.04568 -0.00003 -0.00023 0.00000 -0.00023 2.04545 R36 2.04775 -0.00136 -0.00478 0.00000 -0.00478 2.04297 A1 1.91661 0.00061 -0.00005 0.00000 -0.00004 1.91656 A2 1.89872 -0.00048 -0.00299 0.00000 -0.00299 1.89573 A3 1.95701 -0.00094 0.00374 0.00000 0.00375 1.96076 A4 1.89160 0.00023 -0.00458 0.00000 -0.00458 1.88702 A5 1.92534 0.00034 0.00212 0.00000 0.00212 1.92746 A6 1.87279 0.00025 0.00136 0.00000 0.00136 1.87415 A7 2.03997 -0.00207 -0.00706 0.00000 -0.00706 2.03291 A8 2.14401 -0.00428 -0.00724 0.00000 -0.00724 2.13677 A9 2.09916 0.00635 0.01425 0.00000 0.01426 2.11342 A10 1.94568 0.01281 0.03367 0.00000 0.03374 1.97942 A11 1.88492 -0.00474 -0.00228 0.00000 -0.00203 1.88289 A12 1.90757 -0.00461 -0.01952 0.00000 -0.01960 1.88797 A13 1.95600 -0.00295 0.00660 0.00000 0.00676 1.96276 A14 1.92504 -0.00288 -0.01510 0.00000 -0.01522 1.90982 A15 1.84106 0.00156 -0.00710 0.00000 -0.00707 1.83398 A16 2.03940 0.00193 -0.00402 0.00000 -0.00369 2.03571 A17 1.91110 -0.00168 -0.02605 0.00000 -0.02586 1.88524 A18 1.90009 0.00080 0.03628 0.00000 0.03637 1.93646 A19 1.86425 -0.00211 -0.02551 0.00000 -0.02522 1.83903 A20 1.89242 0.00093 0.01327 0.00000 0.01350 1.90592 A21 1.84709 -0.00006 0.00306 0.00000 0.00284 1.84992 A22 2.09048 0.00673 0.00716 0.00000 0.00718 2.09766 A23 2.08016 -0.00157 -0.01132 0.00000 -0.01130 2.06885 A24 2.11219 -0.00519 0.00363 0.00000 0.00364 2.11584 A25 2.11159 0.00491 -0.00384 0.00000 -0.00384 2.10775 A26 2.10360 -0.00446 0.00076 0.00000 0.00076 2.10436 A27 2.06764 -0.00045 0.00283 0.00000 0.00285 2.07049 A28 2.10119 -0.00070 -0.00346 0.00000 -0.00344 2.09775 A29 2.08434 0.00006 -0.00261 0.00000 -0.00262 2.08173 A30 2.09282 0.00068 0.00653 0.00000 0.00652 2.09934 A31 2.09484 0.00095 0.00199 0.00000 0.00201 2.09685 A32 2.09306 -0.00059 -0.00242 0.00000 -0.00242 2.09065 A33 2.09524 -0.00036 0.00045 0.00000 0.00045 2.09568 A34 2.10671 -0.00058 -0.00050 0.00000 -0.00049 2.10621 A35 2.08752 0.00056 0.00116 0.00000 0.00116 2.08868 A36 2.08896 0.00002 -0.00070 0.00000 -0.00070 2.08825 A37 2.09351 -0.00025 -0.00139 0.00000 -0.00139 2.09212 A38 2.09625 0.00003 0.00055 0.00000 0.00055 2.09680 A39 2.09327 0.00022 0.00090 0.00000 0.00090 2.09417 A40 2.10186 0.00103 -0.00010 0.00000 -0.00009 2.10177 A41 2.08882 -0.00082 0.00023 0.00000 0.00023 2.08905 A42 2.08924 -0.00018 0.00019 0.00000 0.00019 2.08943 A43 2.12333 -0.00135 -0.00304 0.00000 -0.00304 2.12029 A44 2.09423 0.00058 0.00472 0.00000 0.00472 2.09895 A45 2.06443 0.00078 -0.00151 0.00000 -0.00151 2.06292 A46 2.10401 -0.00027 0.00097 0.00000 0.00098 2.10499 A47 2.09664 -0.00010 -0.00035 0.00000 -0.00035 2.09629 A48 2.08107 0.00037 -0.00071 0.00000 -0.00071 2.08035 A49 2.09664 -0.00014 -0.00041 0.00000 -0.00040 2.09623 A50 2.09249 0.00001 0.00063 0.00000 0.00063 2.09311 A51 2.09406 0.00013 -0.00022 0.00000 -0.00022 2.09384 A52 2.09934 0.00041 0.00069 0.00000 0.00069 2.10003 A53 2.09064 -0.00018 -0.00036 0.00000 -0.00036 2.09028 A54 2.09314 -0.00023 -0.00031 0.00000 -0.00031 2.09283 A55 2.09471 -0.00042 -0.00018 0.00000 -0.00018 2.09453 A56 2.09740 0.00017 -0.00014 0.00000 -0.00014 2.09726 A57 2.09104 0.00025 0.00032 0.00000 0.00032 2.09136 A58 2.10592 -0.00035 0.00077 0.00000 0.00077 2.10669 A59 2.08385 0.00029 0.00118 0.00000 0.00118 2.08503 A60 2.09104 0.00007 -0.00181 0.00000 -0.00181 2.08923 D1 2.83088 -0.00007 -0.04308 0.00000 -0.04307 2.78781 D2 -0.32116 0.00013 -0.04674 0.00000 -0.04675 -0.36791 D3 -1.38472 0.00028 -0.05041 0.00000 -0.05041 -1.43512 D4 1.74643 0.00049 -0.05407 0.00000 -0.05408 1.69235 D5 0.68387 -0.00030 -0.04839 0.00000 -0.04838 0.63549 D6 -2.46817 -0.00009 -0.05205 0.00000 -0.05206 -2.52023 D7 2.94477 0.00028 0.07009 0.00000 0.07014 3.01491 D8 -1.18238 0.00166 0.10008 0.00000 0.10009 -1.08229 D9 0.81215 -0.00139 0.08097 0.00000 0.08093 0.89308 D10 -0.18666 0.00015 0.07386 0.00000 0.07390 -0.11276 D11 1.96938 0.00152 0.10385 0.00000 0.10385 2.07322 D12 -2.31928 -0.00153 0.08474 0.00000 0.08468 -2.23459 D13 1.62717 0.00180 -0.04150 0.00000 -0.04157 1.58560 D14 -2.53465 -0.00099 -0.09710 0.00000 -0.09727 -2.63192 D15 -0.52289 -0.00154 -0.08850 0.00000 -0.08847 -0.61136 D16 -0.48795 0.00086 -0.06898 0.00000 -0.06892 -0.55687 D17 1.63341 -0.00193 -0.12457 0.00000 -0.12462 1.50879 D18 -2.63801 -0.00247 -0.11598 0.00000 -0.11582 -2.75383 D19 -2.53350 0.00262 -0.05453 0.00000 -0.05452 -2.58803 D20 -0.41214 -0.00017 -0.11013 0.00000 -0.11022 -0.52236 D21 1.59962 -0.00071 -0.10153 0.00000 -0.10142 1.49820 D22 -2.23047 -0.00354 0.00459 0.00000 0.00452 -2.22595 D23 0.93941 -0.00223 0.01955 0.00000 0.01950 0.95891 D24 1.90700 -0.00097 0.05957 0.00000 0.05964 1.96664 D25 -1.20631 0.00035 0.07454 0.00000 0.07463 -1.13169 D26 -0.07647 -0.00029 0.06270 0.00000 0.06266 -0.01380 D27 3.09340 0.00103 0.07766 0.00000 0.07765 -3.11213 D28 0.56540 -0.00125 -0.03638 0.00000 -0.03640 0.52900 D29 -2.54718 -0.00104 -0.02825 0.00000 -0.02827 -2.57544 D30 -2.60500 -0.00253 -0.05207 0.00000 -0.05204 -2.65704 D31 0.56561 -0.00231 -0.04393 0.00000 -0.04391 0.52170 D32 0.54105 -0.00136 -0.02907 0.00000 -0.02909 0.51197 D33 -2.54716 -0.00180 -0.03295 0.00000 -0.03296 -2.58012 D34 -2.57190 -0.00022 -0.01401 0.00000 -0.01400 -2.58589 D35 0.62308 -0.00067 -0.01789 0.00000 -0.01787 0.60521 D36 -3.13004 0.00009 -0.00842 0.00000 -0.00842 -3.13846 D37 0.11714 -0.00041 -0.01398 0.00000 -0.01399 0.10315 D38 -0.01687 -0.00019 -0.01643 0.00000 -0.01643 -0.03330 D39 -3.05288 -0.00069 -0.02199 0.00000 -0.02200 -3.07488 D40 3.09940 -0.00004 -0.00199 0.00000 -0.00199 3.09741 D41 0.04479 -0.00032 -0.00649 0.00000 -0.00649 0.03829 D42 -0.01390 0.00008 0.00610 0.00000 0.00609 -0.00781 D43 -3.06851 -0.00021 0.00159 0.00000 0.00158 -3.06693 D44 0.03253 0.00017 0.01470 0.00000 0.01471 0.04724 D45 -3.09939 -0.00007 0.00610 0.00000 0.00610 -3.09329 D46 3.06803 0.00063 0.01978 0.00000 0.01978 3.08781 D47 -0.06389 0.00040 0.01118 0.00000 0.01117 -0.05273 D48 -0.01783 -0.00001 -0.00248 0.00000 -0.00248 -0.02031 D49 3.12056 -0.00007 -0.00846 0.00000 -0.00846 3.11210 D50 3.11408 0.00022 0.00614 0.00000 0.00614 3.12022 D51 -0.03072 0.00016 0.00016 0.00000 0.00016 -0.03056 D52 -0.01302 -0.00011 -0.00798 0.00000 -0.00798 -0.02100 D53 3.10970 0.00010 -0.00396 0.00000 -0.00397 3.10574 D54 3.13178 -0.00005 -0.00200 0.00000 -0.00200 3.12977 D55 -0.02868 0.00017 0.00201 0.00000 0.00201 -0.02667 D56 0.02862 0.00009 0.00594 0.00000 0.00594 0.03456 D57 3.08322 0.00034 0.01045 0.00000 0.01044 3.09366 D58 -3.09414 -0.00013 0.00194 0.00000 0.00193 -3.09220 D59 -0.03954 0.00013 0.00645 0.00000 0.00644 -0.03310 D60 -3.13471 -0.00008 -0.00010 0.00000 -0.00011 -3.13482 D61 0.06554 -0.00018 0.00161 0.00000 0.00161 0.06714 D62 -0.04562 0.00036 0.00388 0.00000 0.00388 -0.04174 D63 -3.12856 0.00025 0.00559 0.00000 0.00559 -3.12297 D64 3.09597 0.00015 0.00701 0.00000 0.00700 3.10297 D65 0.02857 -0.00011 0.00485 0.00000 0.00485 0.03342 D66 0.00598 -0.00021 0.00331 0.00000 0.00331 0.00929 D67 -3.06143 -0.00047 0.00115 0.00000 0.00116 -3.06027 D68 0.04956 -0.00026 -0.00667 0.00000 -0.00667 0.04289 D69 -3.09416 -0.00015 -0.00555 0.00000 -0.00555 -3.09972 D70 3.13302 -0.00017 -0.00836 0.00000 -0.00836 3.12467 D71 -0.01070 -0.00006 -0.00724 0.00000 -0.00724 -0.01795 D72 -0.01337 -0.00002 0.00230 0.00000 0.00230 -0.01108 D73 3.11562 0.00020 0.00428 0.00000 0.00428 3.11991 D74 3.13036 -0.00013 0.00118 0.00000 0.00118 3.13154 D75 -0.02383 0.00008 0.00317 0.00000 0.00317 -0.02067 D76 -0.02625 0.00016 0.00491 0.00000 0.00491 -0.02135 D77 3.10614 0.00026 0.00423 0.00000 0.00423 3.11037 D78 3.12795 -0.00005 0.00292 0.00000 0.00292 3.13087 D79 -0.02284 0.00005 0.00224 0.00000 0.00224 -0.02060 D80 0.02951 -0.00005 -0.00771 0.00000 -0.00771 0.02180 D81 3.09661 0.00022 -0.00543 0.00000 -0.00543 3.09118 D82 -3.10291 -0.00015 -0.00704 0.00000 -0.00704 -3.10995 D83 -0.03582 0.00012 -0.00475 0.00000 -0.00475 -0.04057 Item Value Threshold Converged? Maximum Force 0.012806 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.266035 0.001800 NO RMS Displacement 0.062165 0.001200 NO Predicted change in Energy=-3.140617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134372 -1.133449 0.614832 2 6 0 0.239159 -0.527200 1.993162 3 6 0 1.355390 0.487183 2.205821 4 6 0 1.290492 1.192889 3.579509 5 6 0 2.050080 0.550314 4.702354 6 6 0 1.396008 0.261196 5.939192 7 6 0 0.009648 -0.044187 5.973704 8 6 0 -0.610720 -0.317904 7.174985 9 6 0 0.109006 -0.240771 8.369668 10 6 0 1.465984 0.089097 8.363950 11 6 0 2.112323 0.317824 7.167037 12 1 0 3.150805 0.616321 7.167602 13 1 0 2.007339 0.178945 9.296893 14 1 0 -0.392476 -0.430475 9.311151 15 1 0 -1.657306 -0.593775 7.189086 16 1 0 -0.531662 -0.151358 5.043392 17 6 0 3.453518 0.286156 4.520639 18 6 0 4.255407 1.093763 3.676027 19 6 0 5.597280 0.819335 3.508768 20 6 0 6.168499 -0.292651 4.133359 21 6 0 5.392462 -1.122788 4.938094 22 6 0 4.055127 -0.834448 5.142980 23 1 0 3.445880 -1.507353 5.730154 24 1 0 5.830641 -1.999560 5.397306 25 1 0 7.217948 -0.514366 3.982036 26 1 0 6.207979 1.466108 2.891923 27 1 0 3.831790 1.967547 3.198450 28 1 0 1.726838 2.192490 3.468149 29 1 0 0.262713 1.348237 3.887319 30 1 0 2.306946 -0.022540 2.043405 31 1 0 1.293269 1.236132 1.407957 32 8 0 -0.525929 -0.811622 2.887439 33 1 0 -0.425694 -2.065564 0.663392 34 1 0 -0.413941 -0.439997 -0.031314 35 1 0 1.112049 -1.299652 0.159285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509408 0.000000 3 C 2.578484 1.523210 0.000000 4 C 3.941798 2.565249 1.545720 0.000000 5 C 4.817969 3.432228 2.592152 1.500219 0.000000 6 C 5.646731 4.187006 3.740425 2.539152 1.428695 7 C 5.469878 4.016304 4.036127 2.983805 2.476515 8 C 6.652510 5.255225 5.404289 4.338727 3.734644 9 C 7.806088 6.384263 6.330592 5.137793 4.224072 10 C 7.957175 6.517044 6.171973 4.913251 3.736466 11 C 6.996419 5.567027 5.021483 3.783055 2.476407 12 H 7.422894 6.046499 5.278206 4.082598 2.700630 13 H 8.978227 7.547820 7.127646 5.850678 4.609721 14 H 8.740578 7.345834 7.374472 6.190267 5.307451 15 H 6.835362 5.531604 5.922646 4.991065 4.608415 16 H 4.584785 3.168490 3.467061 2.696331 2.697043 17 C 5.318584 4.169147 3.130644 2.527167 1.439597 18 C 5.595920 4.646483 3.307498 2.968141 2.492419 19 C 6.483178 5.728846 4.449902 4.323537 3.752286 20 C 7.035457 6.308132 5.243049 5.129184 4.242137 21 C 6.807218 5.965222 5.133738 4.902476 3.745179 22 C 5.997153 4.957556 4.202640 3.767989 2.476274 23 H 6.105113 5.020844 4.557329 4.069678 2.690470 24 H 7.487969 6.709747 6.033020 5.840297 4.612750 25 H 7.867552 7.256671 6.207062 6.181544 5.325342 26 H 6.987956 6.356717 4.997664 4.972836 4.626496 27 H 5.473770 4.536902 3.051122 2.683933 2.728510 28 H 4.662535 3.433000 2.153953 1.096358 2.079540 29 H 4.109064 2.665642 2.182382 1.084071 2.120292 30 H 2.827546 2.129072 1.091629 2.206821 2.732060 31 H 2.754452 2.136106 1.096070 2.171983 3.449080 32 O 2.388371 1.210780 2.385552 2.792205 3.432871 33 H 1.088517 2.139365 3.473883 4.697504 5.411607 34 H 1.095001 2.129001 2.999162 4.313867 5.427681 35 H 1.091328 2.172953 2.727692 4.235863 4.994172 6 7 8 9 10 6 C 0.000000 7 C 1.420016 0.000000 8 C 2.426829 1.379439 0.000000 9 C 2.795632 2.406067 1.396862 0.000000 10 C 2.431864 2.802134 2.427342 1.396509 0.000000 11 C 1.422644 2.444655 2.796279 2.402422 1.379373 12 H 2.171270 3.424694 3.875810 3.381141 2.132565 13 H 3.413890 3.883830 3.406404 2.153967 1.082368 14 H 3.879070 3.383706 2.150234 1.083448 2.149655 15 H 3.408216 2.134932 1.082425 2.153658 3.406106 16 H 2.165311 1.081657 2.139550 3.388593 3.882591 17 C 2.499252 3.752435 4.891674 5.126250 4.331300 18 C 3.740487 4.959912 6.157492 6.403428 5.546788 19 C 4.885608 6.167918 7.298886 7.407654 6.416669 20 C 5.132684 6.432733 7.430339 7.393678 6.336977 21 C 4.346177 5.586641 6.456758 6.361491 5.349989 22 C 2.984175 4.204820 5.115270 5.131846 4.234529 23 H 2.715407 3.742708 4.467475 4.439143 3.661355 24 H 5.007057 6.167631 6.890518 6.683217 5.675710 25 H 6.190876 7.493157 8.457043 8.358423 7.256062 26 H 5.821746 7.085032 8.247544 8.373566 7.370600 27 H 4.044297 5.133993 6.385297 6.743686 5.983979 28 H 3.153633 3.772171 5.050435 5.706403 5.334902 29 H 2.583834 2.521089 3.787830 4.758153 4.803490 30 H 4.010919 4.552505 5.910425 6.700759 6.377222 31 H 4.636070 4.912529 6.268876 7.214509 7.052046 32 O 3.762709 3.225032 4.316711 5.548319 5.896709 33 H 6.047022 5.698676 6.744582 7.937409 8.217031 34 H 6.278099 6.032938 7.210018 8.419600 8.619426 35 H 5.993681 6.049707 7.290529 8.338928 8.328891 11 12 13 14 15 11 C 0.000000 12 H 1.080530 0.000000 13 H 2.136959 2.456154 0.000000 14 H 3.381004 4.271466 2.476026 0.000000 15 H 3.878350 4.958096 4.297623 2.475807 0.000000 16 H 3.423544 4.319972 4.964664 4.279140 2.463089 17 C 2.967024 2.684596 4.991546 6.185000 5.832273 18 C 4.169178 3.693128 6.122486 7.461952 7.081634 19 C 5.077339 4.406078 6.841065 8.432487 8.256551 20 C 5.101808 4.374853 6.648288 8.359121 8.406626 21 C 4.219344 3.608356 5.670335 7.284808 7.419302 22 C 3.032989 2.649834 4.740822 6.108846 6.072591 23 H 2.678484 2.581340 4.199360 5.358747 5.385686 24 H 4.725262 4.142258 5.879651 7.517139 7.826624 25 H 6.074882 5.288473 7.475215 9.291128 9.437246 26 H 6.030718 5.324461 7.766969 9.400506 9.196273 27 H 4.629022 4.247790 6.612014 7.807691 7.253670 28 H 4.164703 4.265905 6.173111 6.746266 5.749876 29 H 3.903762 4.431369 5.802969 5.745523 4.284804 30 H 5.138612 5.232364 7.262468 7.763595 6.520708 31 H 5.889069 6.083429 7.991423 8.251047 6.743582 32 O 5.152764 5.820411 6.962741 6.436393 4.453273 33 H 7.376955 7.892312 9.246340 8.801043 6.802037 34 H 7.666326 8.102321 9.657180 9.342494 7.328286 35 H 7.261224 7.546124 9.299660 9.315348 7.588524 16 17 18 19 20 16 H 0.000000 17 C 4.043062 0.000000 18 C 5.131866 1.417260 0.000000 19 C 6.392280 2.429790 1.379823 0.000000 20 C 6.763156 2.802878 2.406495 1.397468 0.000000 21 C 6.004166 2.432878 2.792634 2.420075 1.392465 22 C 4.638444 1.415978 2.431062 2.789961 2.404001 23 H 4.258075 2.163252 3.411829 3.869956 3.381998 24 H 6.634757 3.412295 3.874637 3.401059 2.150639 25 H 7.830371 3.886112 3.384726 2.151582 1.083236 26 H 7.257257 3.410580 2.136819 1.082482 2.153127 27 H 5.189729 2.172176 1.082141 2.128766 3.382715 28 H 3.616053 2.779077 2.764792 4.107010 5.132912 29 H 2.053368 3.422038 4.006371 5.374072 6.134440 30 H 4.132095 2.747109 2.776345 3.698965 4.399144 31 H 4.297893 3.906138 3.733453 4.807456 5.790757 32 O 2.254798 4.439421 5.207066 6.367084 6.829130 33 H 4.781194 5.954597 6.400783 7.259133 7.659456 34 H 5.084271 6.017043 6.156266 7.088927 7.790683 35 H 5.279666 5.197949 5.289292 5.985519 6.509609 21 22 23 24 25 21 C 0.000000 22 C 1.383324 0.000000 23 H 2.136453 1.081091 0.000000 24 H 1.082408 2.138836 2.457669 0.000000 25 H 2.148633 3.384329 4.274394 2.476573 0.000000 26 H 3.399157 3.872285 4.952395 4.293040 2.476018 27 H 3.874562 3.417931 4.316641 4.956644 4.270828 28 H 5.156414 4.169933 4.664828 6.175446 6.143570 29 H 5.790027 4.552274 4.656499 6.670054 7.200942 30 H 4.371519 3.650027 4.134485 5.251066 5.302653 31 H 5.901674 5.085819 5.553542 6.853638 6.692679 32 O 6.271313 5.106276 4.933593 6.936614 7.826502 33 H 7.280992 6.454464 6.400997 7.845765 8.476136 34 H 7.673040 6.848465 7.016551 8.420033 8.623123 35 H 6.417962 5.806491 6.043550 7.084621 7.246524 26 27 28 29 30 26 H 0.000000 27 H 2.447789 0.000000 28 H 4.576056 2.134048 0.000000 29 H 6.029170 3.687329 1.741301 0.000000 30 H 4.260764 2.760385 2.696809 3.075376 0.000000 31 H 5.139009 3.191382 2.312356 2.687350 1.736545 32 O 7.108698 5.177859 3.799588 2.507330 3.059448 33 H 7.838664 6.388949 5.534535 4.745697 3.680448 34 H 7.485210 5.852681 4.874337 4.360198 3.447021 35 H 6.409777 5.225716 4.849907 4.650906 2.570739 31 32 33 34 35 31 H 0.000000 32 O 3.113140 0.000000 33 H 3.796104 2.555152 0.000000 34 H 2.792038 2.944446 1.767829 0.000000 35 H 2.832353 3.219312 1.790362 1.761812 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -1.915804 -4.063953 -0.862363 2 6 0 -0.912272 -3.083875 -0.304972 3 6 0 -1.457748 -2.009271 0.626613 4 6 0 -0.354242 -1.157592 1.294571 5 6 0 0.065135 0.087617 0.570531 6 6 0 1.445676 0.324636 0.289293 7 6 0 2.339655 -0.757741 0.075502 8 6 0 3.671121 -0.515406 -0.191565 9 6 0 4.158390 0.793700 -0.197249 10 6 0 3.304774 1.872731 0.042064 11 6 0 1.961417 1.650233 0.262413 12 1 0 1.311182 2.482297 0.491344 13 1 0 3.697602 2.880950 0.068532 14 1 0 5.210942 0.973436 -0.380796 15 1 0 4.337465 -1.343107 -0.397823 16 1 0 1.949177 -1.765505 0.031677 17 6 0 -0.944361 1.052033 0.219450 18 6 0 -2.118966 1.210275 0.996552 19 6 0 -3.078699 2.134881 0.638881 20 6 0 -2.924017 2.890774 -0.526287 21 6 0 -1.796300 2.726379 -1.326404 22 6 0 -0.810166 1.829653 -0.956260 23 1 0 0.040624 1.671413 -1.604237 24 1 0 -1.692805 3.292194 -2.243327 25 1 0 -3.690543 3.600653 -0.812485 26 1 0 -3.953156 2.274001 1.261567 27 1 0 -2.245840 0.644217 1.910067 28 1 0 -0.730846 -0.816031 2.265914 29 1 0 0.522616 -1.758040 1.508562 30 1 0 -2.166878 -1.402885 0.059969 31 1 0 -2.057840 -2.500697 1.401055 32 8 0 0.268815 -3.145898 -0.564152 33 1 0 -1.512759 -4.536374 -1.756366 34 1 0 -2.093956 -4.844664 -0.115516 35 1 0 -2.877064 -3.595112 -1.079540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4241233 0.3874270 0.2254877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1220.5199522928 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.02D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 4.61D-07 NBFU= 586 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999763 0.000757 0.000748 -0.021745 Ang= 2.49 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998530 -0.001132 -0.001406 0.054171 Ang= -6.21 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) = -733.230082398 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000994455 -0.000381356 0.001029582 2 6 0.000632140 -0.001214640 -0.001610251 3 6 -0.002516786 0.004348879 -0.000412361 4 6 0.002679793 -0.002459652 0.000794825 5 6 0.000250195 0.000377459 -0.000950485 6 6 0.000897707 0.000017325 -0.000963097 7 6 -0.000154369 -0.000849594 0.000593901 8 6 -0.000004691 0.000168855 0.000161097 9 6 -0.000125801 0.000116915 0.000002096 10 6 -0.000124808 -0.000024809 -0.000063642 11 6 -0.000789331 -0.000057501 -0.000051903 12 1 0.000386758 0.000164643 -0.000135718 13 1 -0.000038450 -0.000220985 0.000053111 14 1 0.000042264 -0.000066329 0.000044528 15 1 -0.000002828 0.000099363 0.000133227 16 1 -0.000477399 0.000136338 0.000308092 17 6 0.001571171 -0.000258112 0.000374365 18 6 -0.000247252 -0.000021603 0.000692764 19 6 -0.000055048 -0.000108273 -0.000205171 20 6 -0.000141920 -0.000154248 -0.000005736 21 6 0.000490608 -0.000246909 -0.000075014 22 6 0.000006607 0.000344403 0.000106463 23 1 -0.000104989 -0.000021374 0.000305462 24 1 0.000072424 -0.000031137 0.000005465 25 1 -0.000010398 0.000070612 0.000114758 26 1 -0.000013116 0.000071540 0.000017592 27 1 0.000288094 -0.000194650 0.000268076 28 1 0.000301228 0.000770865 0.000284874 29 1 -0.002040302 0.000833042 -0.002706592 30 1 0.001021731 -0.000076151 0.000644096 31 1 -0.000579346 -0.001070756 0.000433849 32 8 -0.000679681 -0.000643406 0.000552334 33 1 0.000040554 0.000015139 0.000034290 34 1 0.000258804 0.000362650 -0.000043677 35 1 0.000160890 0.000203458 0.000268802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348879 RMS 0.000833419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003065288 RMS 0.000636012 Search for a local minimum. Step number 28 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 26 27 24 28 ITU= 0 0 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 ITU= -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00358 0.00537 0.01087 0.01285 Eigenvalues --- 0.01564 0.01655 0.01824 0.01879 0.01993 Eigenvalues --- 0.02039 0.02115 0.02133 0.02166 0.02192 Eigenvalues --- 0.02216 0.02237 0.02242 0.02261 0.02285 Eigenvalues --- 0.02292 0.02308 0.02446 0.02899 0.03066 Eigenvalues --- 0.03707 0.04077 0.04775 0.05382 0.05717 Eigenvalues --- 0.07044 0.07567 0.09370 0.09886 0.13147 Eigenvalues --- 0.14140 0.15492 0.15878 0.15952 0.15964 Eigenvalues --- 0.15998 0.15999 0.15999 0.16002 0.16004 Eigenvalues --- 0.16026 0.16048 0.16101 0.16463 0.21003 Eigenvalues --- 0.21913 0.22001 0.22012 0.22027 0.23169 Eigenvalues --- 0.23519 0.24330 0.24724 0.24949 0.25499 Eigenvalues --- 0.27582 0.28365 0.29199 0.30173 0.31129 Eigenvalues --- 0.31545 0.33524 0.34294 0.34376 0.34387 Eigenvalues --- 0.34611 0.34674 0.35086 0.35274 0.35575 Eigenvalues --- 0.35579 0.35599 0.35611 0.35673 0.35677 Eigenvalues --- 0.36117 0.36307 0.37425 0.38599 0.38919 Eigenvalues --- 0.40339 0.40516 0.41839 0.44742 0.45064 Eigenvalues --- 0.45475 0.45569 0.47544 0.47666 0.48962 Eigenvalues --- 0.49262 0.66336 1.00120 4.09573 RFO step: Lambda=-6.43950790D-04 EMin= 1.47846879D-03 Quartic linear search produced a step of 0.01451. Iteration 1 RMS(Cart)= 0.07120939 RMS(Int)= 0.00143806 Iteration 2 RMS(Cart)= 0.00234550 RMS(Int)= 0.00002644 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00002641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85237 -0.00122 0.00000 -0.00382 -0.00382 2.84855 R2 2.05700 -0.00003 -0.00000 -0.00020 -0.00020 2.05679 R3 2.06925 0.00013 -0.00000 0.00031 0.00030 2.06956 R4 2.06231 0.00000 0.00001 0.00010 0.00010 2.06241 R5 2.87845 0.00150 -0.00003 0.00066 0.00062 2.87907 R6 2.28804 0.00099 0.00000 0.00160 0.00160 2.28964 R7 2.92099 -0.00161 -0.00011 -0.00440 -0.00451 2.91648 R8 2.06288 0.00083 0.00001 0.00291 0.00292 2.06580 R9 2.07127 -0.00101 -0.00000 -0.00234 -0.00234 2.06893 R10 2.83500 0.00171 -0.00004 -0.00217 -0.00221 2.83279 R11 2.07182 0.00079 0.00001 0.00084 0.00085 2.07266 R12 2.04860 0.00129 0.00003 0.00527 0.00529 2.05389 R13 2.69984 0.00035 -0.00001 -0.00268 -0.00269 2.69715 R14 2.72044 0.00171 0.00008 0.00619 0.00628 2.72672 R15 2.68344 0.00115 0.00003 0.00276 0.00279 2.68623 R16 2.68841 -0.00012 -0.00000 0.00207 0.00207 2.69048 R17 2.60676 0.00026 -0.00001 -0.00068 -0.00069 2.60607 R18 2.04404 -0.00004 -0.00000 -0.00124 -0.00124 2.04279 R19 2.63969 -0.00034 -0.00000 -0.00027 -0.00027 2.63941 R20 2.04549 -0.00002 -0.00000 -0.00006 -0.00006 2.04543 R21 2.63902 -0.00033 -0.00000 -0.00054 -0.00054 2.63847 R22 2.04742 0.00003 -0.00000 0.00007 0.00007 2.04749 R23 2.60664 0.00012 0.00000 -0.00039 -0.00038 2.60626 R24 2.04538 0.00001 0.00000 0.00005 0.00005 2.04543 R25 2.04191 0.00042 0.00003 0.00158 0.00161 2.04352 R26 2.67823 -0.00061 -0.00002 -0.00093 -0.00095 2.67728 R27 2.67581 0.00031 -0.00002 -0.00144 -0.00146 2.67435 R28 2.60749 0.00002 0.00001 0.00039 0.00040 2.60789 R29 2.04495 -0.00039 -0.00000 0.00108 0.00108 2.04603 R30 2.64083 0.00005 -0.00001 0.00007 0.00006 2.64089 R31 2.04559 0.00003 0.00000 0.00007 0.00007 2.04567 R32 2.63138 -0.00021 -0.00001 -0.00023 -0.00024 2.63114 R33 2.04702 -0.00004 -0.00000 -0.00013 -0.00013 2.04689 R34 2.61410 0.00041 0.00001 0.00141 0.00142 2.61553 R35 2.04545 0.00006 0.00000 0.00017 0.00017 2.04563 R36 2.04297 0.00024 0.00004 0.00176 0.00180 2.04476 A1 1.91656 0.00019 0.00000 0.00129 0.00129 1.91786 A2 1.89573 -0.00017 0.00002 -0.00174 -0.00172 1.89401 A3 1.96076 -0.00058 -0.00003 -0.00197 -0.00200 1.95875 A4 1.88702 0.00027 0.00004 0.00257 0.00260 1.88962 A5 1.92746 0.00022 -0.00002 0.00124 0.00123 1.92869 A6 1.87415 0.00010 -0.00001 -0.00132 -0.00134 1.87281 A7 2.03291 0.00043 0.00005 0.00318 0.00323 2.03613 A8 2.13677 -0.00066 0.00006 -0.00189 -0.00183 2.13494 A9 2.11342 0.00024 -0.00011 -0.00136 -0.00147 2.11195 A10 1.97942 -0.00020 -0.00026 0.00496 0.00469 1.98412 A11 1.88289 0.00025 0.00002 0.00179 0.00182 1.88471 A12 1.88797 -0.00010 0.00015 0.00394 0.00407 1.89204 A13 1.96276 -0.00076 -0.00005 -0.01105 -0.01110 1.95166 A14 1.90982 0.00066 0.00012 0.00109 0.00117 1.91100 A15 1.83398 0.00020 0.00006 -0.00064 -0.00060 1.83338 A16 2.03571 0.00131 0.00004 -0.01190 -0.01184 2.02387 A17 1.88524 0.00048 0.00021 0.00350 0.00375 1.88898 A18 1.93646 -0.00307 -0.00028 -0.01862 -0.01884 1.91762 A19 1.83903 -0.00059 0.00020 0.00894 0.00910 1.84813 A20 1.90592 0.00179 -0.00010 0.02311 0.02288 1.92881 A21 1.84992 0.00010 -0.00003 -0.00335 -0.00353 1.84639 A22 2.09766 -0.00014 -0.00006 0.01216 0.01208 2.10974 A23 2.06885 0.00301 0.00009 -0.00945 -0.00938 2.05948 A24 2.11584 -0.00287 -0.00003 -0.00313 -0.00317 2.11267 A25 2.10775 0.00213 0.00003 0.00968 0.00971 2.11746 A26 2.10436 -0.00124 -0.00001 -0.00450 -0.00451 2.09986 A27 2.07049 -0.00089 -0.00002 -0.00530 -0.00533 2.06516 A28 2.09775 0.00018 0.00003 0.00277 0.00279 2.10054 A29 2.08173 0.00045 0.00002 0.00075 0.00078 2.08250 A30 2.09934 -0.00061 -0.00005 -0.00356 -0.00361 2.09573 A31 2.09685 0.00018 -0.00002 0.00067 0.00065 2.09750 A32 2.09065 0.00004 0.00002 0.00057 0.00059 2.09124 A33 2.09568 -0.00022 -0.00000 -0.00124 -0.00124 2.09444 A34 2.10621 -0.00016 0.00000 -0.00112 -0.00113 2.10509 A35 2.08868 0.00013 -0.00001 0.00061 0.00061 2.08929 A36 2.08825 0.00003 0.00001 0.00052 0.00053 2.08878 A37 2.09212 0.00016 0.00001 0.00031 0.00032 2.09244 A38 2.09680 -0.00019 -0.00000 -0.00054 -0.00054 2.09626 A39 2.09417 0.00003 -0.00001 0.00022 0.00022 2.09439 A40 2.10177 0.00054 0.00000 0.00312 0.00312 2.10489 A41 2.08905 -0.00041 -0.00000 -0.00171 -0.00171 2.08734 A42 2.08943 -0.00013 -0.00000 -0.00142 -0.00142 2.08801 A43 2.12029 0.00058 0.00002 -0.00595 -0.00593 2.11436 A44 2.09895 -0.00038 -0.00004 0.00444 0.00440 2.10335 A45 2.06292 -0.00019 0.00001 0.00182 0.00183 2.06475 A46 2.10499 0.00016 -0.00001 -0.00108 -0.00109 2.10390 A47 2.09629 0.00003 0.00000 0.00137 0.00137 2.09765 A48 2.08035 -0.00019 0.00001 -0.00038 -0.00038 2.07998 A49 2.09623 0.00010 0.00000 0.00011 0.00011 2.09634 A50 2.09311 -0.00010 -0.00000 -0.00054 -0.00055 2.09257 A51 2.09384 0.00000 0.00000 0.00044 0.00044 2.09427 A52 2.10003 -0.00000 -0.00001 0.00047 0.00046 2.10049 A53 2.09028 0.00001 0.00000 -0.00006 -0.00006 2.09022 A54 2.09283 -0.00001 0.00000 -0.00037 -0.00037 2.09245 A55 2.09453 -0.00024 0.00000 -0.00062 -0.00062 2.09391 A56 2.09726 0.00006 0.00000 0.00007 0.00007 2.09733 A57 2.09136 0.00018 -0.00000 0.00057 0.00057 2.09192 A58 2.10669 0.00017 -0.00001 -0.00067 -0.00068 2.10601 A59 2.08503 -0.00010 -0.00001 -0.00032 -0.00033 2.08470 A60 2.08923 -0.00007 0.00001 0.00108 0.00110 2.09033 D1 2.78781 -0.00000 0.00033 -0.00304 -0.00271 2.78511 D2 -0.36791 -0.00001 0.00036 -0.00854 -0.00817 -0.37608 D3 -1.43512 0.00032 0.00039 -0.00022 0.00017 -1.43495 D4 1.69235 0.00031 0.00042 -0.00572 -0.00530 1.68705 D5 0.63549 -0.00002 0.00038 -0.00420 -0.00382 0.63167 D6 -2.52023 -0.00003 0.00040 -0.00969 -0.00929 -2.52951 D7 3.01491 0.00046 -0.00054 0.02253 0.02199 3.03690 D8 -1.08229 -0.00048 -0.00078 0.01305 0.01227 -1.07002 D9 0.89308 -0.00018 -0.00063 0.01512 0.01449 0.90757 D10 -0.11276 0.00047 -0.00057 0.02795 0.02739 -0.08538 D11 2.07322 -0.00047 -0.00081 0.01847 0.01766 2.09089 D12 -2.23459 -0.00016 -0.00066 0.02055 0.01988 -2.21471 D13 1.58560 -0.00049 0.00032 -0.11509 -0.11473 1.47087 D14 -2.63192 -0.00006 0.00075 -0.10858 -0.10783 -2.73976 D15 -0.61136 -0.00134 0.00069 -0.12073 -0.12009 -0.73145 D16 -0.55687 -0.00007 0.00054 -0.11267 -0.11209 -0.66896 D17 1.50879 0.00036 0.00097 -0.10616 -0.10519 1.40360 D18 -2.75383 -0.00091 0.00090 -0.11832 -0.11745 -2.87128 D19 -2.58803 -0.00028 0.00042 -0.10596 -0.10549 -2.69352 D20 -0.52236 0.00015 0.00085 -0.09944 -0.09860 -0.62096 D21 1.49820 -0.00113 0.00079 -0.11160 -0.11085 1.38735 D22 -2.22595 0.00089 -0.00004 0.00610 0.00610 -2.21985 D23 0.95891 0.00105 -0.00015 0.01712 0.01702 0.97593 D24 1.96664 -0.00007 -0.00046 0.00226 0.00187 1.96852 D25 -1.13169 0.00009 -0.00058 0.01329 0.01280 -1.11889 D26 -0.01380 -0.00069 -0.00049 -0.00876 -0.00939 -0.02319 D27 -3.11213 -0.00054 -0.00060 0.00226 0.00154 -3.11059 D28 0.52900 -0.00014 0.00028 -0.01699 -0.01669 0.51231 D29 -2.57544 -0.00016 0.00022 -0.01304 -0.01278 -2.58823 D30 -2.65704 -0.00015 0.00040 -0.02846 -0.02809 -2.68513 D31 0.52170 -0.00017 0.00034 -0.02451 -0.02418 0.49752 D32 0.51197 0.00010 0.00023 0.02365 0.02391 0.53588 D33 -2.58012 -0.00015 0.00026 0.01593 0.01623 -2.56388 D34 -2.58589 0.00018 0.00011 0.03440 0.03446 -2.55143 D35 0.60521 -0.00007 0.00014 0.02668 0.02678 0.63199 D36 -3.13846 0.00012 0.00007 0.00791 0.00799 -3.13046 D37 0.10315 -0.00012 0.00011 0.00858 0.00869 0.11184 D38 -0.03330 0.00012 0.00013 0.00404 0.00417 -0.02913 D39 -3.07488 -0.00011 0.00017 0.00471 0.00487 -3.07001 D40 3.09741 0.00013 0.00002 0.00091 0.00095 3.09836 D41 0.03829 0.00002 0.00005 0.00114 0.00121 0.03950 D42 -0.00781 0.00005 -0.00005 0.00447 0.00442 -0.00339 D43 -3.06693 -0.00006 -0.00001 0.00470 0.00468 -3.06225 D44 0.04724 -0.00018 -0.00011 -0.00946 -0.00958 0.03767 D45 -3.09329 -0.00016 -0.00005 -0.00553 -0.00559 -3.09887 D46 3.08781 0.00011 -0.00015 -0.00988 -0.01003 3.07778 D47 -0.05273 0.00014 -0.00009 -0.00595 -0.00604 -0.05876 D48 -0.02031 0.00009 0.00002 0.00663 0.00664 -0.01367 D49 3.11210 0.00013 0.00007 0.00859 0.00864 3.12074 D50 3.12022 0.00007 -0.00005 0.00269 0.00264 3.12286 D51 -0.03056 0.00010 -0.00000 0.00465 0.00465 -0.02591 D52 -0.02100 0.00008 0.00006 0.00199 0.00204 -0.01896 D53 3.10574 0.00009 0.00003 0.00184 0.00187 3.10761 D54 3.12977 0.00004 0.00002 0.00003 0.00004 3.12981 D55 -0.02667 0.00006 -0.00002 -0.00012 -0.00013 -0.02680 D56 0.03456 -0.00014 -0.00005 -0.00744 -0.00748 0.02708 D57 3.09366 -0.00004 -0.00008 -0.00768 -0.00775 3.08591 D58 -3.09220 -0.00015 -0.00002 -0.00728 -0.00730 -3.09951 D59 -0.03310 -0.00005 -0.00005 -0.00753 -0.00758 -0.04068 D60 -3.13482 -0.00002 0.00000 -0.00389 -0.00387 -3.13869 D61 0.06714 -0.00002 -0.00001 -0.00194 -0.00193 0.06521 D62 -0.04174 0.00022 -0.00003 0.00374 0.00372 -0.03803 D63 -3.12297 0.00022 -0.00004 0.00570 0.00566 -3.11731 D64 3.10297 0.00007 -0.00005 0.00145 0.00142 3.10440 D65 0.03342 0.00002 -0.00004 -0.00009 -0.00010 0.03332 D66 0.00929 -0.00020 -0.00003 -0.00579 -0.00582 0.00347 D67 -3.06027 -0.00024 -0.00001 -0.00733 -0.00735 -3.06761 D68 0.04289 -0.00010 0.00005 -0.00026 -0.00020 0.04269 D69 -3.09972 -0.00001 0.00004 0.00196 0.00201 -3.09771 D70 3.12467 -0.00010 0.00006 -0.00214 -0.00206 3.12260 D71 -0.01795 -0.00000 0.00006 0.00009 0.00015 -0.01780 D72 -0.01108 -0.00002 -0.00002 -0.00136 -0.00138 -0.01246 D73 3.11991 0.00011 -0.00003 0.00268 0.00265 3.12255 D74 3.13154 -0.00011 -0.00001 -0.00359 -0.00359 3.12794 D75 -0.02067 0.00001 -0.00002 0.00046 0.00044 -0.02023 D76 -0.02135 0.00004 -0.00004 -0.00069 -0.00073 -0.02208 D77 3.11037 0.00010 -0.00003 0.00266 0.00263 3.11300 D78 3.13087 -0.00008 -0.00002 -0.00474 -0.00477 3.12610 D79 -0.02060 -0.00002 -0.00002 -0.00139 -0.00141 -0.02201 D80 0.02180 0.00007 0.00006 0.00433 0.00439 0.02619 D81 3.09118 0.00011 0.00004 0.00582 0.00587 3.09705 D82 -3.10995 0.00001 0.00005 0.00100 0.00105 -3.10890 D83 -0.04057 0.00006 0.00004 0.00248 0.00252 -0.03805 Item Value Threshold Converged? Maximum Force 0.003065 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.280013 0.001800 NO RMS Displacement 0.071213 0.001200 NO Predicted change in Energy=-3.618462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208687 -1.201125 0.672853 2 6 0 0.305531 -0.562215 2.034701 3 6 0 1.348716 0.535449 2.202260 4 6 0 1.291075 1.241292 3.573515 5 6 0 2.027592 0.565684 4.690761 6 6 0 1.375039 0.270597 5.925346 7 6 0 -0.021624 0.011673 5.979521 8 6 0 -0.634025 -0.258454 7.185272 9 6 0 0.106227 -0.235318 8.369464 10 6 0 1.473984 0.044317 8.347602 11 6 0 2.108437 0.278533 7.145634 12 1 0 3.156286 0.545609 7.137251 13 1 0 2.033436 0.091176 9.273017 14 1 0 -0.386575 -0.429612 9.314626 15 1 0 -1.690269 -0.493444 7.211760 16 1 0 -0.581998 -0.064389 5.058242 17 6 0 3.430838 0.285548 4.505191 18 6 0 4.244469 1.120395 3.700064 19 6 0 5.584531 0.838931 3.528288 20 6 0 6.140673 -0.304598 4.107984 21 6 0 5.352508 -1.159312 4.874059 22 6 0 4.017024 -0.864086 5.086170 23 1 0 3.397448 -1.551310 5.647120 24 1 0 5.779963 -2.058134 5.299742 25 1 0 7.189121 -0.529426 3.954806 26 1 0 6.205460 1.506191 2.944283 27 1 0 3.833309 2.019701 3.259089 28 1 0 1.748386 2.232679 3.468618 29 1 0 0.256327 1.421003 3.853316 30 1 0 2.332323 0.098337 2.011250 31 1 0 1.205788 1.272705 1.405594 32 8 0 -0.417713 -0.881324 2.952920 33 1 0 -0.277517 -2.171600 0.752957 34 1 0 -0.406174 -0.561046 0.031273 35 1 0 1.183941 -1.300551 0.193156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507387 0.000000 3 C 2.579621 1.523541 0.000000 4 C 3.943451 2.567466 1.543332 0.000000 5 C 4.751170 3.360402 2.579617 1.499048 0.000000 6 C 5.578084 4.120017 3.732587 2.545665 1.427271 7 C 5.448361 3.999747 4.052143 3.003999 2.483367 8 C 6.634033 5.244370 5.421434 4.358904 3.739785 9 C 7.757648 6.346322 6.338159 5.156101 4.226831 10 C 7.877428 6.448711 6.166208 4.925253 3.735076 11 C 6.906181 5.484429 5.008006 3.788803 2.472932 12 H 7.316273 5.948957 5.255620 4.082059 2.694377 13 H 8.886088 7.470327 7.117711 5.861586 4.606762 14 H 8.696540 7.313952 7.384329 6.210217 5.310268 15 H 6.845739 5.548864 5.948877 5.013438 4.615158 16 H 4.598803 3.190194 3.499156 2.723532 2.709612 17 C 5.222956 4.073028 3.114670 2.521914 1.442918 18 C 5.553467 4.595632 3.312245 2.958575 2.490729 19 C 6.419894 5.662318 4.448886 4.312505 3.752042 20 C 6.913201 6.197883 5.224971 5.118011 4.244344 21 C 6.641595 5.821551 5.103046 4.893828 3.750237 22 C 5.839041 4.814329 4.170791 3.761853 2.481618 23 H 5.918966 4.856730 4.518730 4.066359 2.696811 24 H 7.292578 6.547340 5.996417 5.832340 4.619044 25 H 7.742665 7.146446 6.189969 6.169909 5.327502 26 H 6.960621 6.317816 5.008084 4.961581 4.624859 27 H 5.495473 4.539893 3.081087 2.677263 2.724788 28 H 4.688069 3.456788 2.154992 1.096807 2.085776 29 H 4.122277 2.691270 2.168756 1.086871 2.137818 30 H 2.826613 2.131845 1.093177 2.198002 2.736979 31 H 2.766036 2.138497 1.094830 2.169825 3.459416 32 O 2.386075 1.211627 2.385583 2.794744 3.330681 33 H 1.088409 2.138442 3.474656 4.697219 5.320954 34 H 1.095162 2.126088 2.999187 4.321637 5.376203 35 H 1.091383 2.169800 2.726637 4.230753 4.941966 6 7 8 9 10 6 C 0.000000 7 C 1.421493 0.000000 8 C 2.429742 1.379072 0.000000 9 C 2.799919 2.406071 1.396717 0.000000 10 C 2.434813 2.801020 2.426187 1.396221 0.000000 11 C 1.423741 2.442988 2.794821 2.402217 1.379172 12 H 2.171909 3.424111 3.874956 3.380985 2.132226 13 H 3.416515 3.882873 3.405329 2.153402 1.082393 14 H 3.883400 3.383910 2.150506 1.083483 2.149750 15 H 3.410972 2.134932 1.082393 2.152744 3.404676 16 H 2.166582 1.080999 2.136498 3.386305 3.880563 17 C 2.498675 3.764060 4.899172 5.124154 4.318750 18 C 3.729299 4.962332 6.152041 6.384850 5.516625 19 C 4.877368 6.174291 7.297138 7.389371 6.383870 20 C 5.132731 6.447990 7.440992 7.387797 6.314594 21 C 4.355469 5.610218 6.480110 6.371427 5.343891 22 C 2.995298 4.227966 5.138606 5.144871 4.234287 23 H 2.736219 3.774050 4.504461 4.469355 3.679449 24 H 5.021726 6.197145 6.923389 6.703516 5.679015 25 H 6.190850 7.509134 8.468232 8.351233 7.231088 26 H 5.809166 7.086806 8.238842 8.346622 7.329380 27 H 4.026337 5.127713 6.368829 6.715072 5.946556 28 H 3.166176 3.790836 5.069038 5.727651 5.354317 29 H 2.620737 2.565972 3.836044 4.812642 4.855570 30 H 4.033140 4.614732 5.974699 6.744903 6.394452 31 H 4.632605 4.900770 6.255720 7.209622 7.054951 32 O 3.657348 3.180352 4.283405 5.480035 5.791193 33 H 5.953896 5.670020 6.720260 7.868140 8.102881 34 H 6.213247 5.988116 7.164019 8.360268 8.547677 35 H 5.946682 6.054530 7.299360 8.315540 8.269691 11 12 13 14 15 11 C 0.000000 12 H 1.081383 0.000000 13 H 2.136933 2.455361 0.000000 14 H 3.380988 4.271286 2.475764 0.000000 15 H 3.876918 4.957246 4.296108 2.475023 0.000000 16 H 3.422461 4.320781 4.962763 4.276492 2.459673 17 C 2.953089 2.659088 4.972191 6.181809 5.844492 18 C 4.140450 3.650860 6.083236 7.441264 7.082204 19 C 5.048016 4.359704 6.794948 8.411006 8.262319 20 C 5.081957 4.336574 6.610870 8.350432 8.425720 21 C 4.213247 3.584993 5.650733 7.293022 7.450432 22 C 3.031447 2.633446 4.730415 6.120481 6.101533 23 H 2.693589 2.583741 4.207781 5.387731 5.426974 24 H 4.727307 4.127904 5.868808 7.536416 7.868192 25 H 6.053721 5.248563 7.433008 9.280561 9.457940 26 H 5.995340 5.272680 7.711091 9.369287 9.195240 27 H 4.594789 4.203742 6.567045 7.776638 7.242198 28 H 4.179566 4.276360 6.193410 6.769170 5.767774 29 H 3.946506 4.467696 5.856596 5.802069 4.328220 30 H 5.142421 5.211032 7.267919 7.810918 6.601270 31 H 5.895016 6.097950 7.998584 8.245380 6.724433 32 O 5.030462 5.684912 6.848176 6.377799 4.461790 33 H 7.249983 7.741669 9.113291 8.737768 6.821159 34 H 7.592252 8.025629 9.580548 9.284304 7.294715 35 H 7.189239 7.451101 9.225097 9.296573 7.627143 16 17 18 19 20 16 H 0.000000 17 C 4.065855 0.000000 18 C 5.152004 1.416755 0.000000 19 C 6.417385 2.428778 1.380035 0.000000 20 C 6.793747 2.801652 2.406781 1.397497 0.000000 21 C 6.037478 2.432386 2.793400 2.420311 1.392340 22 C 4.668115 1.415206 2.431293 2.790043 2.404113 23 H 4.288788 2.163138 3.412694 3.871179 3.383565 24 H 6.671424 3.412117 3.875534 3.401356 2.150648 25 H 7.862832 3.884816 3.384934 2.151517 1.083169 26 H 7.280463 3.409535 2.136710 1.082521 2.153452 27 H 5.203396 2.173025 1.082710 2.129193 3.383329 28 H 3.637873 2.774247 2.742475 4.081924 5.112607 29 H 2.088307 3.433907 4.002391 5.369750 6.137433 30 H 4.219468 2.731579 2.748272 3.664252 4.366026 31 H 4.280869 3.941170 3.810691 4.885425 5.843277 32 O 2.264233 4.310740 5.128455 6.270348 6.684251 33 H 4.802971 5.819685 6.322265 7.150480 7.478976 34 H 5.054503 5.954437 6.157576 7.076552 7.716641 35 H 5.321250 5.114479 5.246543 5.921628 6.394294 21 22 23 24 25 21 C 0.000000 22 C 1.384076 0.000000 23 H 2.138585 1.082043 0.000000 24 H 1.082499 2.139934 2.460471 0.000000 25 H 2.148239 3.384403 4.276092 2.476192 0.000000 26 H 3.399481 3.872357 4.953642 4.293442 2.476385 27 H 3.875850 3.418801 4.317961 4.958071 4.271246 28 H 5.144955 4.165710 4.667317 6.165850 6.121046 29 H 5.802672 4.569945 4.681775 6.686337 7.202646 30 H 4.347284 3.635878 4.132236 5.229796 5.268775 31 H 5.927921 5.100545 5.546979 6.868912 6.748810 32 O 6.087980 4.921173 4.718373 6.730798 7.680595 33 H 7.050206 6.239344 6.151663 7.574906 8.288502 34 H 7.548040 6.723726 6.854625 8.262344 8.548895 35 H 6.269590 5.670842 5.891368 6.911915 7.127892 26 27 28 29 30 26 H 0.000000 27 H 2.447426 0.000000 28 H 4.546231 2.106221 0.000000 29 H 6.018786 3.675099 1.741566 0.000000 30 H 4.225375 2.738923 2.649589 3.074478 0.000000 31 H 5.236296 3.301108 2.339237 2.629603 1.736387 32 O 7.040364 5.155665 3.828178 2.562372 3.067438 33 H 7.768980 6.383306 5.556688 4.775355 3.680650 34 H 7.514838 5.920495 4.925685 4.356080 3.443030 35 H 6.376688 5.238623 4.850873 4.654470 2.565372 31 32 33 34 35 31 H 0.000000 32 O 3.109633 0.000000 33 H 3.806491 2.554272 0.000000 34 H 2.801753 2.939172 1.769538 0.000000 35 H 2.844667 3.218283 1.791080 1.761118 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -1.848377 -4.011968 -0.913408 2 6 0 -0.868100 -3.026844 -0.329625 3 6 0 -1.418131 -2.038021 0.690607 4 6 0 -0.333464 -1.160933 1.350976 5 6 0 0.071536 0.065605 0.590236 6 6 0 1.443829 0.325432 0.296288 7 6 0 2.376887 -0.733694 0.128081 8 6 0 3.701030 -0.459454 -0.142621 9 6 0 4.144732 0.863243 -0.209104 10 6 0 3.254671 1.922138 -0.019456 11 6 0 1.919987 1.664654 0.213854 12 1 0 1.243760 2.485032 0.411555 13 1 0 3.613069 2.943236 -0.041457 14 1 0 5.190536 1.069670 -0.403058 15 1 0 4.396081 -1.272470 -0.308399 16 1 0 2.022713 -1.755001 0.120878 17 6 0 -0.958972 1.007226 0.224974 18 6 0 -2.110203 1.183097 1.031776 19 6 0 -3.089898 2.084757 0.668869 20 6 0 -2.978252 2.797383 -0.528085 21 6 0 -1.873050 2.614882 -1.355027 22 6 0 -0.865329 1.743339 -0.980089 23 1 0 -0.028156 1.572578 -1.644017 24 1 0 -1.802282 3.148552 -2.294172 25 1 0 -3.759186 3.490576 -0.815972 26 1 0 -3.945429 2.240478 1.313593 27 1 0 -2.203138 0.652297 1.970859 28 1 0 -0.720043 -0.803527 2.313162 29 1 0 0.537220 -1.766518 1.588599 30 1 0 -2.183858 -1.434161 0.196593 31 1 0 -1.953647 -2.599911 1.462717 32 8 0 0.305195 -3.023906 -0.631962 33 1 0 -1.462902 -4.405817 -1.851985 34 1 0 -1.962854 -4.845648 -0.212515 35 1 0 -2.836827 -3.573167 -1.060158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4351642 0.3845800 0.2296237 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1223.6437275213 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.05D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 4.44D-07 NBFU= 586 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999960 0.000128 -0.001752 -0.008735 Ang= 1.02 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) = -733.230501367 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 -0.000180397 -0.000192542 0.000243516 2 6 -0.000272363 -0.000157875 -0.000319381 3 6 0.000286630 0.002371298 -0.000939996 4 6 -0.001953723 -0.002455483 -0.000583915 5 6 0.001088963 0.001110333 0.000124000 6 6 -0.000126898 -0.000495428 0.000296324 7 6 0.000021805 -0.000187783 -0.000146380 8 6 0.000090086 0.000080946 0.000065498 9 6 0.000114346 0.000036390 0.000060001 10 6 -0.000135934 -0.000047745 0.000100192 11 6 0.000124184 0.000208655 -0.000275071 12 1 -0.000237766 -0.000124445 -0.000041251 13 1 -0.000007913 -0.000055236 -0.000002800 14 1 0.000023213 0.000049976 0.000031993 15 1 0.000008409 0.000004972 -0.000026744 16 1 -0.000009499 0.000270777 0.000080854 17 6 0.000391582 0.000683314 0.000360400 18 6 0.000236007 -0.000159657 0.000374388 19 6 0.000031136 -0.000110656 -0.000062721 20 6 -0.000027268 -0.000031086 -0.000014426 21 6 0.000056278 0.000021122 0.000040650 22 6 -0.000369102 -0.000176542 0.000254154 23 1 0.000190745 0.000248272 -0.000088474 24 1 -0.000012307 0.000019605 -0.000001817 25 1 0.000004074 0.000003655 -0.000010778 26 1 0.000027774 0.000001040 0.000012867 27 1 0.000472974 -0.000659991 0.000399132 28 1 0.000518139 0.000011001 0.000040095 29 1 0.000091366 0.000208337 -0.000125965 30 1 0.000010651 0.000084928 -0.000062924 31 1 -0.000849119 -0.000371793 0.000000064 32 8 0.000307914 -0.000404732 0.000213289 33 1 -0.000081121 0.000067176 -0.000027843 34 1 0.000121861 0.000132653 -0.000079597 35 1 0.000045272 0.000016543 0.000112668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455483 RMS 0.000478518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004660969 RMS 0.000634992 Search for a local minimum. Step number 29 out of a maximum of 189 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 23 26 25 24 28 29 DE= -4.19D-04 DEPred=-3.62D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.4587D-01 1.0416D+00 Trust test= 1.16D+00 RLast= 3.47D-01 DXMaxT set to 5.46D-01 ITU= 1 0 0 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 ITU= -1 -1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00136 0.00285 0.00488 0.01094 0.01325 Eigenvalues --- 0.01562 0.01652 0.01823 0.01885 0.01995 Eigenvalues --- 0.02032 0.02111 0.02131 0.02161 0.02192 Eigenvalues --- 0.02219 0.02237 0.02242 0.02258 0.02285 Eigenvalues --- 0.02292 0.02311 0.02454 0.02876 0.03077 Eigenvalues --- 0.03746 0.03972 0.04901 0.05457 0.05840 Eigenvalues --- 0.07054 0.07562 0.09373 0.09992 0.13190 Eigenvalues --- 0.14874 0.15488 0.15867 0.15939 0.15965 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16009 Eigenvalues --- 0.16022 0.16043 0.16186 0.16457 0.20771 Eigenvalues --- 0.21886 0.22000 0.22006 0.22035 0.23041 Eigenvalues --- 0.23543 0.24351 0.24762 0.24926 0.25514 Eigenvalues --- 0.27487 0.28528 0.29354 0.30600 0.31328 Eigenvalues --- 0.31902 0.33670 0.34290 0.34380 0.34388 Eigenvalues --- 0.34607 0.34669 0.35087 0.35282 0.35575 Eigenvalues --- 0.35580 0.35599 0.35611 0.35673 0.35677 Eigenvalues --- 0.36269 0.36687 0.37615 0.38633 0.39222 Eigenvalues --- 0.40330 0.40770 0.42383 0.44763 0.45131 Eigenvalues --- 0.45478 0.45600 0.47551 0.47678 0.48966 Eigenvalues --- 0.49302 0.65646 1.00081 4.08575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 RFO step: Lambda=-2.50010706D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.95243 -0.95243 Iteration 1 RMS(Cart)= 0.07239491 RMS(Int)= 0.00180467 Iteration 2 RMS(Cart)= 0.00263530 RMS(Int)= 0.00003438 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00003426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84855 -0.00023 -0.00364 0.00268 -0.00096 2.84759 R2 2.05679 -0.00002 -0.00019 0.00003 -0.00016 2.05663 R3 2.06956 0.00005 0.00029 -0.00019 0.00010 2.06965 R4 2.06241 -0.00001 0.00010 0.00007 0.00017 2.06258 R5 2.87907 0.00042 0.00060 -0.00380 -0.00321 2.87587 R6 2.28964 0.00008 0.00152 -0.00080 0.00072 2.29037 R7 2.91648 0.00004 -0.00430 0.00229 -0.00201 2.91447 R8 2.06580 -0.00001 0.00279 -0.00211 0.00068 2.06648 R9 2.06893 -0.00014 -0.00223 0.00198 -0.00026 2.06867 R10 2.83279 0.00178 -0.00211 0.00055 -0.00156 2.83123 R11 2.07266 0.00022 0.00081 -0.00035 0.00045 2.07312 R12 2.05389 -0.00008 0.00504 -0.00503 0.00001 2.05390 R13 2.69715 0.00024 -0.00256 0.00021 -0.00235 2.69480 R14 2.72672 0.00084 0.00598 -0.00083 0.00515 2.73187 R15 2.68623 -0.00009 0.00266 -0.00073 0.00193 2.68816 R16 2.69048 -0.00023 0.00197 -0.00047 0.00151 2.69199 R17 2.60607 0.00007 -0.00066 -0.00063 -0.00129 2.60478 R18 2.04279 -0.00008 -0.00118 -0.00071 -0.00189 2.04090 R19 2.63941 0.00006 -0.00026 0.00071 0.00045 2.63986 R20 2.04543 -0.00001 -0.00006 0.00000 -0.00005 2.04537 R21 2.63847 -0.00019 -0.00052 -0.00009 -0.00062 2.63786 R22 2.04749 0.00001 0.00006 -0.00004 0.00003 2.04751 R23 2.60626 0.00007 -0.00036 0.00015 -0.00021 2.60604 R24 2.04543 -0.00001 0.00005 -0.00005 -0.00000 2.04542 R25 2.04352 -0.00026 0.00153 -0.00141 0.00012 2.04364 R26 2.67728 -0.00031 -0.00091 0.00015 -0.00076 2.67652 R27 2.67435 0.00011 -0.00139 -0.00143 -0.00282 2.67153 R28 2.60789 0.00011 0.00038 0.00059 0.00097 2.60886 R29 2.04603 -0.00089 0.00102 0.00005 0.00108 2.04710 R30 2.64089 -0.00018 0.00005 -0.00029 -0.00024 2.64065 R31 2.04567 0.00001 0.00007 -0.00000 0.00007 2.04574 R32 2.63114 -0.00022 -0.00023 -0.00010 -0.00032 2.63082 R33 2.04689 0.00000 -0.00012 0.00003 -0.00009 2.04680 R34 2.61553 -0.00002 0.00136 0.00002 0.00138 2.61690 R35 2.04563 -0.00002 0.00017 -0.00013 0.00004 2.04567 R36 2.04476 -0.00031 0.00171 -0.00101 0.00070 2.04546 A1 1.91786 0.00008 0.00123 -0.00040 0.00083 1.91869 A2 1.89401 0.00000 -0.00164 0.00198 0.00034 1.89435 A3 1.95875 -0.00020 -0.00191 -0.00032 -0.00223 1.95653 A4 1.88962 0.00003 0.00248 -0.00035 0.00212 1.89174 A5 1.92869 0.00008 0.00117 -0.00084 0.00033 1.92901 A6 1.87281 0.00001 -0.00127 -0.00000 -0.00128 1.87153 A7 2.03613 0.00005 0.00307 -0.00011 0.00296 2.03910 A8 2.13494 -0.00004 -0.00175 0.00280 0.00105 2.13599 A9 2.11195 -0.00001 -0.00140 -0.00256 -0.00397 2.10798 A10 1.98412 -0.00032 0.00447 -0.00408 0.00038 1.98450 A11 1.88471 -0.00011 0.00173 0.00013 0.00187 1.88658 A12 1.89204 -0.00010 0.00387 0.00371 0.00757 1.89961 A13 1.95166 0.00024 -0.01057 0.00646 -0.00411 1.94755 A14 1.91100 0.00021 0.00112 -0.00422 -0.00314 1.90785 A15 1.83338 0.00010 -0.00057 -0.00181 -0.00242 1.83097 A16 2.02387 0.00380 -0.01128 0.00303 -0.00823 2.01564 A17 1.88898 -0.00113 0.00357 -0.00451 -0.00089 1.88809 A18 1.91762 -0.00099 -0.01794 0.01474 -0.00313 1.91449 A19 1.84813 -0.00096 0.00867 -0.00476 0.00386 1.85199 A20 1.92881 -0.00150 0.02180 -0.01457 0.00708 1.93589 A21 1.84639 0.00053 -0.00336 0.00581 0.00227 1.84866 A22 2.10974 -0.00211 0.01151 0.00162 0.01308 2.12282 A23 2.05948 0.00466 -0.00893 -0.00417 -0.01313 2.04634 A24 2.11267 -0.00254 -0.00302 0.00250 -0.00056 2.11211 A25 2.11746 0.00029 0.00925 -0.00182 0.00742 2.12488 A26 2.09986 -0.00032 -0.00429 0.00060 -0.00370 2.09615 A27 2.06516 0.00002 -0.00508 0.00101 -0.00409 2.06107 A28 2.10054 -0.00011 0.00265 -0.00010 0.00254 2.10308 A29 2.08250 0.00005 0.00074 -0.00193 -0.00118 2.08132 A30 2.09573 0.00007 -0.00344 0.00170 -0.00173 2.09400 A31 2.09750 0.00008 0.00061 -0.00047 0.00012 2.09762 A32 2.09124 -0.00007 0.00056 -0.00015 0.00041 2.09165 A33 2.09444 -0.00001 -0.00119 0.00062 -0.00056 2.09388 A34 2.10509 -0.00006 -0.00107 0.00038 -0.00072 2.10437 A35 2.08929 0.00007 0.00058 -0.00027 0.00032 2.08961 A36 2.08878 -0.00002 0.00051 -0.00011 0.00041 2.08919 A37 2.09244 -0.00004 0.00030 -0.00015 0.00014 2.09257 A38 2.09626 0.00000 -0.00051 0.00047 -0.00003 2.09622 A39 2.09439 0.00004 0.00021 -0.00034 -0.00013 2.09426 A40 2.10489 0.00010 0.00297 -0.00063 0.00233 2.10721 A41 2.08734 -0.00008 -0.00163 0.00109 -0.00054 2.08680 A42 2.08801 -0.00001 -0.00135 -0.00042 -0.00177 2.08624 A43 2.11436 0.00241 -0.00565 0.00156 -0.00410 2.11025 A44 2.10335 -0.00191 0.00419 -0.00244 0.00174 2.10508 A45 2.06475 -0.00050 0.00174 0.00083 0.00255 2.06730 A46 2.10390 0.00027 -0.00104 -0.00070 -0.00174 2.10216 A47 2.09765 -0.00001 0.00130 -0.00006 0.00125 2.09890 A48 2.07998 -0.00026 -0.00036 0.00077 0.00041 2.08039 A49 2.09634 0.00007 0.00011 0.00019 0.00030 2.09664 A50 2.09257 -0.00001 -0.00052 0.00001 -0.00051 2.09206 A51 2.09427 -0.00006 0.00042 -0.00020 0.00021 2.09449 A52 2.10049 -0.00016 0.00044 -0.00048 -0.00005 2.10044 A53 2.09022 0.00007 -0.00006 0.00012 0.00007 2.09029 A54 2.09245 0.00009 -0.00035 0.00035 -0.00000 2.09245 A55 2.09391 -0.00003 -0.00059 0.00063 0.00003 2.09394 A56 2.09733 0.00002 0.00007 0.00009 0.00016 2.09750 A57 2.09192 0.00001 0.00054 -0.00073 -0.00018 2.09174 A58 2.10601 0.00035 -0.00065 -0.00055 -0.00120 2.10481 A59 2.08470 -0.00018 -0.00031 0.00030 -0.00001 2.08470 A60 2.09033 -0.00016 0.00105 0.00023 0.00128 2.09161 D1 2.78511 0.00002 -0.00258 0.02612 0.02354 2.80864 D2 -0.37608 0.00015 -0.00778 0.03428 0.02650 -0.34958 D3 -1.43495 0.00011 0.00016 0.02663 0.02678 -1.40817 D4 1.68705 0.00024 -0.00505 0.03479 0.02974 1.71679 D5 0.63167 -0.00000 -0.00364 0.02771 0.02408 0.65575 D6 -2.52951 0.00013 -0.00885 0.03588 0.02704 -2.50248 D7 3.03690 -0.00006 0.02095 -0.03748 -0.01652 3.02038 D8 -1.07002 -0.00006 0.01169 -0.03185 -0.02017 -1.09019 D9 0.90757 -0.00005 0.01380 -0.03205 -0.01826 0.88930 D10 -0.08538 -0.00019 0.02608 -0.04559 -0.01949 -0.10487 D11 2.09089 -0.00019 0.01682 -0.03996 -0.02314 2.06775 D12 -2.21471 -0.00017 0.01894 -0.04016 -0.02123 -2.23594 D13 1.47087 -0.00045 -0.10927 -0.00403 -0.11326 1.35761 D14 -2.73976 -0.00007 -0.10271 -0.01152 -0.11423 -2.85398 D15 -0.73145 -0.00060 -0.11438 0.00075 -0.11368 -0.84513 D16 -0.66896 -0.00025 -0.10675 -0.00614 -0.11284 -0.78180 D17 1.40360 0.00013 -0.10019 -0.01363 -0.11380 1.28980 D18 -2.87128 -0.00039 -0.11186 -0.00136 -0.11326 -2.98453 D19 -2.69352 -0.00065 -0.10047 -0.00512 -0.10555 -2.79907 D20 -0.62096 -0.00027 -0.09391 -0.01260 -0.10652 -0.72747 D21 1.38735 -0.00079 -0.10558 -0.00034 -0.10597 1.28138 D22 -2.21985 -0.00020 0.00581 -0.01956 -0.01371 -2.23356 D23 0.97593 -0.00029 0.01621 -0.01841 -0.00213 0.97380 D24 1.96852 -0.00038 0.00178 -0.01223 -0.01037 1.95815 D25 -1.11889 -0.00048 0.01219 -0.01108 0.00122 -1.11767 D26 -0.02319 0.00023 -0.00894 -0.00948 -0.01858 -0.04177 D27 -3.11059 0.00013 0.00147 -0.00833 -0.00699 -3.11759 D28 0.51231 -0.00046 -0.01590 0.00127 -0.01458 0.49773 D29 -2.58823 -0.00035 -0.01218 0.00729 -0.00480 -2.59303 D30 -2.68513 -0.00014 -0.02675 -0.00013 -0.02697 -2.71210 D31 0.49752 -0.00003 -0.02303 0.00589 -0.01719 0.48033 D32 0.53588 0.00013 0.02277 0.00852 0.03137 0.56725 D33 -2.56388 0.00002 0.01546 0.01011 0.02566 -2.53822 D34 -2.55143 0.00002 0.03282 0.00970 0.04243 -2.50900 D35 0.63199 -0.00009 0.02551 0.01129 0.03672 0.66871 D36 -3.13046 0.00012 0.00761 0.00684 0.01449 -3.11597 D37 0.11184 -0.00005 0.00828 0.01050 0.01880 0.13065 D38 -0.02913 0.00001 0.00397 0.00093 0.00490 -0.02423 D39 -3.07001 -0.00017 0.00464 0.00458 0.00922 -3.06079 D40 3.09836 -0.00006 0.00090 -0.00635 -0.00540 3.09297 D41 0.03950 -0.00011 0.00115 -0.00673 -0.00553 0.03396 D42 -0.00339 0.00004 0.00421 -0.00044 0.00376 0.00037 D43 -3.06225 -0.00001 0.00446 -0.00081 0.00362 -3.05863 D44 0.03767 -0.00004 -0.00912 -0.00025 -0.00938 0.02829 D45 -3.09887 -0.00006 -0.00532 0.00023 -0.00510 -3.10397 D46 3.07778 0.00014 -0.00955 -0.00415 -0.01369 3.06409 D47 -0.05876 0.00012 -0.00575 -0.00366 -0.00941 -0.06817 D48 -0.01367 0.00002 0.00632 -0.00097 0.00534 -0.00833 D49 3.12074 -0.00001 0.00823 -0.00152 0.00669 3.12744 D50 3.12286 0.00004 0.00252 -0.00146 0.00106 3.12392 D51 -0.02591 0.00002 0.00443 -0.00201 0.00241 -0.02350 D52 -0.01896 0.00003 0.00195 0.00146 0.00340 -0.01556 D53 3.10761 0.00002 0.00178 -0.00016 0.00163 3.10924 D54 3.12981 0.00005 0.00004 0.00202 0.00204 3.13185 D55 -0.02680 0.00004 -0.00013 0.00040 0.00027 -0.02653 D56 0.02708 -0.00006 -0.00713 -0.00075 -0.00787 0.01921 D57 3.08591 -0.00001 -0.00739 -0.00030 -0.00767 3.07824 D58 -3.09951 -0.00004 -0.00696 0.00086 -0.00610 -3.10561 D59 -0.04068 0.00001 -0.00722 0.00131 -0.00590 -0.04658 D60 -3.13869 0.00005 -0.00369 0.00063 -0.00303 3.14146 D61 0.06521 0.00003 -0.00184 0.00023 -0.00159 0.06362 D62 -0.03803 0.00012 0.00354 -0.00100 0.00254 -0.03549 D63 -3.11731 0.00011 0.00539 -0.00140 0.00399 -3.11333 D64 3.10440 0.00009 0.00135 -0.00246 -0.00107 3.10332 D65 0.03332 0.00005 -0.00010 -0.00221 -0.00229 0.03103 D66 0.00347 -0.00009 -0.00554 -0.00094 -0.00649 -0.00302 D67 -3.06761 -0.00013 -0.00700 -0.00069 -0.00770 -3.07531 D68 0.04269 -0.00005 -0.00019 0.00240 0.00221 0.04491 D69 -3.09771 -0.00002 0.00191 0.00054 0.00245 -3.09526 D70 3.12260 -0.00003 -0.00196 0.00276 0.00081 3.12342 D71 -0.01780 -0.00000 0.00014 0.00091 0.00105 -0.01675 D72 -0.01246 -0.00002 -0.00132 -0.00189 -0.00320 -0.01567 D73 3.12255 0.00002 0.00252 -0.00294 -0.00042 3.12213 D74 3.12794 -0.00005 -0.00342 -0.00003 -0.00344 3.12450 D75 -0.02023 -0.00001 0.00041 -0.00108 -0.00066 -0.02089 D76 -0.02208 0.00005 -0.00069 -0.00008 -0.00078 -0.02286 D77 3.11300 0.00005 0.00250 -0.00024 0.00226 3.11526 D78 3.12610 0.00001 -0.00454 0.00097 -0.00357 3.12254 D79 -0.02201 0.00001 -0.00134 0.00081 -0.00053 -0.02253 D80 0.02619 0.00001 0.00419 0.00149 0.00568 0.03187 D81 3.09705 0.00005 0.00559 0.00125 0.00684 3.10389 D82 -3.10890 0.00001 0.00100 0.00165 0.00265 -3.10626 D83 -0.03805 0.00004 0.00240 0.00140 0.00381 -0.03424 Item Value Threshold Converged? Maximum Force 0.004661 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.343088 0.001800 NO RMS Displacement 0.072840 0.001200 NO Predicted change in Energy=-1.387693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293221 -1.245988 0.703212 2 6 0 0.403783 -0.612379 2.065930 3 6 0 1.349666 0.572488 2.197854 4 6 0 1.281808 1.270019 3.571696 5 6 0 1.998274 0.570362 4.686071 6 6 0 1.351362 0.275384 5.922211 7 6 0 -0.052343 0.058061 5.999200 8 6 0 -0.655428 -0.195660 7.212405 9 6 0 0.103609 -0.208305 8.385087 10 6 0 1.479214 0.025063 8.342972 11 6 0 2.101108 0.252372 7.133269 12 1 0 3.155739 0.490805 7.112553 13 1 0 2.055100 0.043241 9.259266 14 1 0 -0.380284 -0.395530 9.336276 15 1 0 -1.718627 -0.394053 7.254335 16 1 0 -0.627618 -0.003554 5.087246 17 6 0 3.400673 0.278581 4.491061 18 6 0 4.223682 1.140875 3.726102 19 6 0 5.561844 0.853050 3.546136 20 6 0 6.103702 -0.321935 4.073812 21 6 0 5.304601 -1.200936 4.799712 22 6 0 3.971951 -0.899237 5.024889 23 1 0 3.343857 -1.600329 5.559290 24 1 0 5.721243 -2.122179 5.186455 25 1 0 7.150191 -0.550747 3.913627 26 1 0 6.191872 1.540403 2.996096 27 1 0 3.823166 2.064129 3.325242 28 1 0 1.753215 2.256224 3.478502 29 1 0 0.244552 1.459121 3.835589 30 1 0 2.361929 0.225700 1.972287 31 1 0 1.118888 1.298299 1.411536 32 8 0 -0.236159 -1.004086 3.017775 33 1 0 -0.121426 -2.248247 0.792590 34 1 0 -0.388124 -0.643332 0.093238 35 1 0 1.252985 -1.273805 0.184183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506880 0.000000 3 C 2.580094 1.521843 0.000000 4 C 3.941547 2.565478 1.542270 0.000000 5 C 4.697819 3.287311 2.571366 1.498224 0.000000 6 C 5.538248 4.069021 3.736189 2.553244 1.426026 7 C 5.465112 4.015987 4.084176 3.023504 2.488331 8 C 6.661285 5.270843 5.454922 4.376741 3.743165 9 C 7.753963 6.339173 6.359572 5.171299 4.228333 10 C 7.835055 6.400323 6.170813 4.934973 3.733591 11 C 6.845376 5.413559 5.002546 3.793635 2.469913 12 H 7.231190 5.853091 5.236682 4.081233 2.689585 13 H 8.830198 7.409505 7.116269 5.869533 4.603824 14 H 8.700959 7.315717 7.408567 6.226314 5.311770 15 H 6.905834 5.609977 5.993048 5.033247 4.619679 16 H 4.648800 3.250047 3.548248 2.750415 2.717651 17 C 5.131118 3.956819 3.090601 2.513518 1.445644 18 C 5.503045 4.519037 3.304327 2.948753 2.489872 19 C 6.344018 5.562740 4.431594 4.300375 3.752119 20 C 6.780598 6.050208 5.188455 5.102656 4.245655 21 C 6.472811 5.642515 5.055315 4.878166 3.752627 22 C 5.685964 4.644303 4.127285 3.748908 2.483932 23 H 5.745732 4.671578 4.471821 4.054809 2.699075 24 H 7.094407 6.347641 5.941688 5.815758 4.621759 25 H 7.603168 6.995126 6.152367 6.153862 5.328771 26 H 6.914867 6.245130 5.002101 4.951076 4.624203 27 H 5.503856 4.521254 3.100678 2.673921 2.722761 28 H 4.700990 3.470621 2.153574 1.097047 2.088159 29 H 4.139055 2.729132 2.165542 1.086876 2.142138 30 H 2.838304 2.132013 1.093535 2.194395 2.759648 31 H 2.767101 2.142498 1.094694 2.166479 3.467823 32 O 2.386621 1.212010 2.381742 2.789731 3.202310 33 H 1.088322 2.138530 3.477848 4.697945 5.253274 34 H 1.095214 2.125933 2.987898 4.306884 5.316208 35 H 1.091473 2.167856 2.733681 4.236403 4.921728 6 7 8 9 10 6 C 0.000000 7 C 1.422513 0.000000 8 C 2.431808 1.378388 0.000000 9 C 2.802963 2.405770 1.396953 0.000000 10 C 2.437025 2.800004 2.425612 1.395895 0.000000 11 C 1.424539 2.441561 2.793829 2.401931 1.379058 12 H 2.172348 3.423246 3.873783 3.379881 2.131099 13 H 3.418344 3.881954 3.404948 2.153086 1.082391 14 H 3.886459 3.383692 2.150926 1.083497 2.149717 15 H 3.412848 2.134543 1.082364 2.152591 3.403965 16 H 2.165949 1.079999 2.134006 3.384135 3.878055 17 C 2.499575 3.774444 4.907400 5.125537 4.312017 18 C 3.717821 4.962242 6.143805 6.364073 5.485675 19 C 4.869044 6.178076 7.293545 7.371178 6.353194 20 C 5.134014 6.461300 7.453358 7.389257 6.303334 21 C 4.366649 5.632112 6.507965 6.394571 5.356430 22 C 3.008722 4.249781 5.166515 5.170337 4.251793 23 H 2.760444 3.804990 4.549743 4.519078 3.723933 24 H 5.038403 6.224813 6.962606 6.741808 5.706931 25 H 6.192198 7.523081 8.481492 8.352577 7.218769 26 H 5.795943 7.085633 8.226584 8.316619 7.286596 27 H 4.006704 5.118001 6.346219 6.678405 5.901654 28 H 3.171266 3.800773 5.074971 5.733209 5.358752 29 H 2.642016 2.594673 3.866672 4.847484 4.888498 30 H 4.077452 4.698174 6.061421 6.812662 6.434677 31 H 4.631046 4.894551 6.247415 7.206321 7.056612 32 O 3.548664 3.170306 4.292350 5.436612 5.688530 33 H 5.903460 5.694965 6.761088 7.864987 8.046009 34 H 6.151973 5.956936 7.138235 8.317801 8.484799 35 H 5.944294 6.106731 7.362088 8.349322 8.264628 11 12 13 14 15 11 C 0.000000 12 H 1.081447 0.000000 13 H 2.136753 2.453589 0.000000 14 H 3.380876 4.270128 2.475791 0.000000 15 H 3.875938 4.956059 4.295578 2.475004 0.000000 16 H 3.420183 4.319728 4.960334 4.274234 2.457451 17 C 2.944626 2.641449 4.960013 6.182732 5.856224 18 C 4.111392 3.609867 6.043464 7.418295 7.079228 19 C 5.020462 4.317395 6.752252 8.390088 8.265063 20 C 5.070588 4.311030 6.588890 8.351109 8.444511 21 C 4.221369 3.581735 5.656399 7.317582 7.483446 22 C 3.044917 2.637567 4.742629 6.146847 6.132562 23 H 2.730263 2.611677 4.248769 5.439338 5.473301 24 H 4.746994 4.137554 5.892150 7.578322 7.912914 25 H 6.041882 5.222413 7.408686 9.281016 9.478439 26 H 5.958991 5.221587 7.653867 9.334825 9.189707 27 H 4.555109 4.155061 6.513270 7.736372 7.224397 28 H 4.182556 4.276693 6.197230 6.774743 5.773610 29 H 3.972120 4.489002 5.890591 5.838468 4.356162 30 H 5.167637 5.207950 7.295718 7.882512 6.703362 31 H 5.898894 6.107569 8.002408 8.241243 6.712217 32 O 4.896815 5.523303 6.730748 6.349376 4.529713 33 H 7.169168 7.627854 9.037300 8.746094 6.909649 34 H 7.520678 7.944559 9.510877 9.246363 7.287914 35 H 7.165077 7.398421 9.205168 9.338080 7.719553 16 17 18 19 20 16 H 0.000000 17 C 4.081931 0.000000 18 C 5.166966 1.416354 0.000000 19 C 6.435699 2.427665 1.380547 0.000000 20 C 6.814622 2.800193 2.407320 1.397370 0.000000 21 C 6.058681 2.430880 2.793762 2.420019 1.392170 22 C 4.686381 1.413713 2.431517 2.790158 2.404618 23 H 4.306405 2.162093 3.413044 3.871864 3.384919 24 H 6.693762 3.410611 3.875932 3.401183 2.150611 25 H 7.884865 3.883310 3.385440 2.151404 1.083122 26 H 7.298092 3.408505 2.136891 1.082558 2.153496 27 H 5.214350 2.173894 1.083281 2.130377 3.384450 28 H 3.655546 2.765947 2.721858 4.059449 5.091957 29 H 2.113467 3.432844 3.993337 5.359543 6.128503 30 H 4.323530 2.725070 2.716530 3.620777 4.326335 31 H 4.272698 3.966087 3.875789 4.949204 5.878881 32 O 2.331741 4.128238 4.999276 6.111052 6.463310 33 H 4.872264 5.698134 6.242724 7.035597 7.295842 34 H 5.040515 5.877564 6.135947 7.040155 7.621815 35 H 5.402798 5.056843 5.215449 5.864512 6.290049 21 22 23 24 25 21 C 0.000000 22 C 1.384804 0.000000 23 H 2.140324 1.082413 0.000000 24 H 1.082520 2.140494 2.462376 0.000000 25 H 2.148045 3.384901 4.277617 2.476163 0.000000 26 H 3.399297 3.872453 4.954326 4.293445 2.476518 27 H 3.876772 3.419426 4.318444 4.959030 4.272337 28 H 5.129317 4.155843 4.661848 6.150834 6.098833 29 H 5.797373 4.568347 4.683703 6.681669 7.192601 30 H 4.323071 3.629880 4.143085 5.208493 5.224856 31 H 5.936843 5.101515 5.527784 6.865228 6.786460 32 O 5.823578 4.663442 4.430724 6.437697 7.454276 33 H 6.826101 6.040523 5.928694 7.311547 8.093132 34 H 7.407357 6.587634 6.687395 8.090254 8.451635 35 H 6.141987 5.564666 5.776689 6.760753 7.014884 26 27 28 29 30 26 H 0.000000 27 H 2.448141 0.000000 28 H 4.521813 2.084487 0.000000 29 H 6.006827 3.665102 1.743259 0.000000 30 H 4.176732 2.710263 2.600432 3.078394 0.000000 31 H 5.320208 3.400278 2.364813 2.581930 1.734953 32 O 6.913354 5.097705 3.847012 2.639563 3.058672 33 H 7.685508 6.369515 5.569441 4.810236 3.698534 34 H 7.516092 5.959124 4.944974 4.338869 3.442214 35 H 6.341863 5.254892 4.854264 4.671038 2.583716 31 32 33 34 35 31 H 0.000000 32 O 3.117231 0.000000 33 H 3.807816 2.551970 0.000000 34 H 2.789072 2.950619 1.770868 0.000000 35 H 2.853086 3.212404 1.791285 1.760400 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.031123 -3.866890 -0.919148 2 6 0 -1.017076 -2.905163 -0.355698 3 6 0 -1.490205 -1.982748 0.758441 4 6 0 -0.359321 -1.150651 1.396649 5 6 0 0.094574 0.036215 0.602919 6 6 0 1.470795 0.248190 0.295296 7 6 0 2.384226 -0.834610 0.165940 8 6 0 3.715480 -0.598537 -0.102360 9 6 0 4.187432 0.711309 -0.216571 10 6 0 3.318713 1.794199 -0.070966 11 6 0 1.978930 1.573074 0.169632 12 1 0 1.321897 2.414967 0.340078 13 1 0 3.697812 2.806243 -0.131122 14 1 0 5.237839 0.888555 -0.414548 15 1 0 4.394431 -1.431241 -0.233287 16 1 0 2.008364 -1.846958 0.182560 17 6 0 -0.910058 1.006586 0.230121 18 6 0 -2.020538 1.263750 1.070810 19 6 0 -2.974261 2.192631 0.705434 20 6 0 -2.879181 2.848884 -0.524580 21 6 0 -1.814196 2.585726 -1.381721 22 6 0 -0.827923 1.689651 -1.004894 23 1 0 -0.019553 1.460134 -1.687153 24 1 0 -1.756125 3.077440 -2.344370 25 1 0 -3.640472 3.563247 -0.813157 26 1 0 -3.796188 2.413141 1.374570 27 1 0 -2.099622 0.776432 2.035054 28 1 0 -0.722907 -0.755996 2.353500 29 1 0 0.478964 -1.798081 1.640397 30 1 0 -2.282290 -1.344326 0.357394 31 1 0 -1.977983 -2.584250 1.532149 32 8 0 0.129243 -2.867240 -0.747466 33 1 0 -1.704942 -4.220136 -1.895501 34 1 0 -2.104960 -4.728423 -0.246986 35 1 0 -3.025824 -3.422528 -0.985670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4488145 0.3802180 0.2339258 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1227.0367530988 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.07D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 4.31D-07 NBFU= 586 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999809 0.000148 -0.003622 0.019195 Ang= 2.24 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) = -733.230717622 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.000165003 -0.000062575 0.000142392 2 6 -0.000589346 -0.000135007 -0.000083491 3 6 0.001096644 0.003168407 -0.001608992 4 6 -0.003444763 -0.003557317 -0.000665432 5 6 0.002683386 0.001639010 -0.000309348 6 6 -0.001044948 -0.000505308 0.001375433 7 6 0.000841853 -0.000139354 -0.000863892 8 6 0.000052985 -0.000033292 0.000099707 9 6 0.000295432 0.000073919 0.000061692 10 6 -0.000430417 -0.000010795 0.000279706 11 6 0.000499217 0.000187329 -0.000877339 12 1 -0.000270674 -0.000313425 -0.000131138 13 1 0.000000829 0.000021348 -0.000018322 14 1 0.000007515 0.000086742 0.000007700 15 1 0.000016920 -0.000100760 -0.000079210 16 1 -0.000134760 0.000557934 -0.000272154 17 6 -0.000331600 0.001361210 0.000919376 18 6 0.000762691 -0.000484859 0.000242768 19 6 -0.000147184 0.000027352 -0.000104211 20 6 -0.000028441 -0.000028795 0.000041086 21 6 -0.000181948 0.000064748 0.000171013 22 6 -0.000224292 -0.000447106 0.000426301 23 1 0.000235300 0.000321807 -0.000173282 24 1 -0.000011086 0.000041676 0.000020026 25 1 0.000010587 -0.000017958 -0.000057364 26 1 0.000047746 -0.000036835 -0.000003949 27 1 0.000737710 -0.001038326 0.000522310 28 1 0.000183842 -0.000175686 -0.000021206 29 1 0.000002209 0.000288779 0.000766527 30 1 -0.000232728 -0.000200445 -0.000116574 31 1 -0.001070933 -0.000396968 -0.000061442 32 8 0.000698203 -0.000301821 0.000432341 33 1 -0.000059455 0.000075613 -0.000016454 34 1 0.000122909 0.000068579 -0.000117417 35 1 0.000071604 0.000002179 0.000072836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003557317 RMS 0.000788268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008331826 RMS 0.001045647 Search for a local minimum. Step number 30 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 24 29 30 DE= -2.16D-04 DEPred=-1.39D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 9.1805D-01 1.0687D+00 Trust test= 1.56D+00 RLast= 3.56D-01 DXMaxT set to 9.18D-01 ITU= 1 1 0 0 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 ITU= 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00213 0.00479 0.01122 0.01357 Eigenvalues --- 0.01557 0.01658 0.01822 0.01914 0.01997 Eigenvalues --- 0.02033 0.02109 0.02130 0.02181 0.02193 Eigenvalues --- 0.02224 0.02237 0.02243 0.02261 0.02286 Eigenvalues --- 0.02292 0.02318 0.02473 0.02856 0.03097 Eigenvalues --- 0.03761 0.04093 0.05014 0.05469 0.05945 Eigenvalues --- 0.07068 0.07564 0.09359 0.09875 0.13182 Eigenvalues --- 0.14987 0.15532 0.15874 0.15927 0.15972 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16009 Eigenvalues --- 0.16027 0.16042 0.16159 0.16464 0.21169 Eigenvalues --- 0.21901 0.22003 0.22022 0.22065 0.22934 Eigenvalues --- 0.23548 0.24426 0.24773 0.24917 0.25530 Eigenvalues --- 0.27361 0.28585 0.29381 0.30550 0.31279 Eigenvalues --- 0.32276 0.33612 0.34349 0.34376 0.34388 Eigenvalues --- 0.34604 0.34747 0.35087 0.35299 0.35576 Eigenvalues --- 0.35580 0.35599 0.35611 0.35673 0.35678 Eigenvalues --- 0.36281 0.36887 0.37787 0.38611 0.39386 Eigenvalues --- 0.40303 0.40875 0.43819 0.44778 0.45189 Eigenvalues --- 0.45614 0.45841 0.47571 0.47699 0.49064 Eigenvalues --- 0.49537 0.67794 1.00078 4.10462 RFO step: Lambda=-5.87063414D-04 EMin= 5.37911530D-04 Quartic linear search produced a step of 1.75584. Iteration 1 RMS(Cart)= 0.15013545 RMS(Int)= 0.02013398 Iteration 2 RMS(Cart)= 0.05542473 RMS(Int)= 0.00145331 Iteration 3 RMS(Cart)= 0.00234160 RMS(Int)= 0.00009192 Iteration 4 RMS(Cart)= 0.00000455 RMS(Int)= 0.00009188 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84759 -0.00011 -0.00168 -0.00165 -0.00333 2.84426 R2 2.05663 -0.00005 -0.00029 -0.00047 -0.00076 2.05587 R3 2.06965 0.00003 0.00017 0.00018 0.00036 2.07001 R4 2.06258 0.00003 0.00030 0.00068 0.00098 2.06356 R5 2.87587 0.00019 -0.00563 -0.00268 -0.00831 2.86756 R6 2.29037 0.00007 0.00127 0.00083 0.00210 2.29247 R7 2.91447 0.00020 -0.00353 -0.00327 -0.00680 2.90767 R8 2.06648 -0.00013 0.00119 0.00036 0.00155 2.06803 R9 2.06867 0.00001 -0.00045 -0.00009 -0.00054 2.06813 R10 2.83123 0.00199 -0.00273 -0.00215 -0.00489 2.82635 R11 2.07312 -0.00008 0.00080 0.00038 0.00118 2.07430 R12 2.05390 0.00023 0.00002 0.00069 0.00071 2.05461 R13 2.69480 -0.00025 -0.00413 0.00027 -0.00386 2.69094 R14 2.73187 0.00062 0.00905 0.00281 0.01186 2.74373 R15 2.68816 -0.00102 0.00339 0.00001 0.00340 2.69156 R16 2.69199 -0.00075 0.00265 -0.00139 0.00127 2.69326 R17 2.60478 0.00008 -0.00227 -0.00133 -0.00361 2.60117 R18 2.04090 0.00027 -0.00332 -0.00155 -0.00487 2.03603 R19 2.63986 0.00023 0.00078 0.00059 0.00136 2.64122 R20 2.04537 -0.00000 -0.00010 -0.00006 -0.00016 2.04522 R21 2.63786 -0.00016 -0.00108 -0.00165 -0.00273 2.63513 R22 2.04751 -0.00001 0.00005 -0.00008 -0.00003 2.04749 R23 2.60604 0.00025 -0.00038 0.00062 0.00026 2.60630 R24 2.04542 -0.00001 -0.00001 -0.00009 -0.00010 2.04532 R25 2.04364 -0.00033 0.00021 -0.00119 -0.00097 2.04266 R26 2.67652 -0.00021 -0.00133 -0.00059 -0.00192 2.67460 R27 2.67153 0.00034 -0.00495 -0.00299 -0.00795 2.66358 R28 2.60886 -0.00003 0.00170 0.00059 0.00230 2.61115 R29 2.04710 -0.00135 0.00189 0.00010 0.00200 2.04910 R30 2.64065 -0.00021 -0.00042 -0.00042 -0.00085 2.63980 R31 2.04574 0.00001 0.00012 0.00004 0.00016 2.04590 R32 2.63082 -0.00029 -0.00056 -0.00044 -0.00101 2.62981 R33 2.04680 0.00002 -0.00016 -0.00004 -0.00020 2.04661 R34 2.61690 -0.00030 0.00241 0.00052 0.00293 2.61983 R35 2.04567 -0.00003 0.00007 -0.00007 -0.00000 2.04566 R36 2.04546 -0.00043 0.00123 -0.00104 0.00019 2.04565 A1 1.91869 0.00004 0.00146 0.00196 0.00339 1.92208 A2 1.89435 0.00011 0.00059 0.00315 0.00371 1.89806 A3 1.95653 -0.00017 -0.00391 -0.00657 -0.01049 1.94604 A4 1.89174 0.00000 0.00373 0.00475 0.00844 1.90019 A5 1.92901 0.00006 0.00057 0.00024 0.00081 1.92982 A6 1.87153 -0.00004 -0.00226 -0.00320 -0.00548 1.86605 A7 2.03910 0.00009 0.00520 0.00505 0.01018 2.04927 A8 2.13599 0.00032 0.00185 0.00538 0.00715 2.14314 A9 2.10798 -0.00041 -0.00696 -0.01018 -0.01722 2.09076 A10 1.98450 -0.00128 0.00067 -0.01331 -0.01272 1.97178 A11 1.88658 -0.00012 0.00328 -0.00728 -0.00420 1.88238 A12 1.89961 0.00022 0.01329 0.02042 0.03373 1.93334 A13 1.94755 0.00084 -0.00722 -0.00186 -0.00924 1.93831 A14 1.90785 0.00038 -0.00552 0.00353 -0.00199 1.90586 A15 1.83097 0.00006 -0.00425 0.00017 -0.00417 1.82680 A16 2.01564 0.00513 -0.01444 -0.00572 -0.02020 1.99544 A17 1.88809 -0.00167 -0.00156 0.00555 0.00411 1.89220 A18 1.91449 -0.00067 -0.00550 -0.00020 -0.00573 1.90876 A19 1.85199 -0.00099 0.00677 0.00780 0.01454 1.86653 A20 1.93589 -0.00272 0.01243 -0.00597 0.00623 1.94212 A21 1.84866 0.00059 0.00399 -0.00037 0.00352 1.85218 A22 2.12282 -0.00510 0.02297 0.00458 0.02735 2.15017 A23 2.04634 0.00833 -0.02306 -0.00336 -0.02655 2.01979 A24 2.11211 -0.00320 -0.00098 -0.00178 -0.00292 2.10918 A25 2.12488 -0.00116 0.01303 0.00684 0.01979 2.14468 A26 2.09615 0.00027 -0.00650 -0.00446 -0.01100 2.08515 A27 2.06107 0.00089 -0.00718 -0.00240 -0.00967 2.05140 A28 2.10308 -0.00039 0.00446 0.00204 0.00644 2.10952 A29 2.08132 0.00006 -0.00208 0.00187 -0.00019 2.08113 A30 2.09400 0.00035 -0.00304 -0.00376 -0.00678 2.08721 A31 2.09762 -0.00004 0.00022 -0.00022 -0.00010 2.09752 A32 2.09165 -0.00005 0.00072 0.00033 0.00107 2.09272 A33 2.09388 0.00009 -0.00099 -0.00013 -0.00110 2.09278 A34 2.10437 0.00002 -0.00126 -0.00086 -0.00219 2.10218 A35 2.08961 0.00001 0.00056 0.00017 0.00076 2.09037 A36 2.08919 -0.00003 0.00071 0.00071 0.00145 2.09064 A37 2.09257 -0.00014 0.00024 0.00022 0.00041 2.09298 A38 2.09622 0.00008 -0.00006 0.00035 0.00031 2.09653 A39 2.09426 0.00005 -0.00022 -0.00054 -0.00074 2.09352 A40 2.10721 -0.00035 0.00408 0.00146 0.00552 2.11274 A41 2.08680 0.00006 -0.00094 -0.00057 -0.00151 2.08529 A42 2.08624 0.00028 -0.00311 -0.00089 -0.00398 2.08225 A43 2.11025 0.00410 -0.00720 -0.00239 -0.00963 2.10062 A44 2.10508 -0.00322 0.00305 -0.00014 0.00288 2.10797 A45 2.06730 -0.00088 0.00448 0.00263 0.00707 2.07437 A46 2.10216 0.00045 -0.00305 -0.00176 -0.00482 2.09734 A47 2.09890 0.00001 0.00219 0.00122 0.00341 2.10230 A48 2.08039 -0.00046 0.00073 0.00053 0.00126 2.08165 A49 2.09664 0.00009 0.00052 -0.00002 0.00049 2.09713 A50 2.09206 0.00001 -0.00090 -0.00010 -0.00099 2.09106 A51 2.09449 -0.00010 0.00037 0.00013 0.00050 2.09499 A52 2.10044 -0.00020 -0.00009 0.00026 0.00015 2.10059 A53 2.09029 0.00008 0.00012 -0.00020 -0.00008 2.09021 A54 2.09245 0.00012 -0.00001 -0.00007 -0.00007 2.09238 A55 2.09394 -0.00003 0.00006 0.00005 0.00007 2.09401 A56 2.09750 0.00002 0.00029 0.00027 0.00056 2.09806 A57 2.09174 0.00001 -0.00032 -0.00031 -0.00063 2.09111 A58 2.10481 0.00058 -0.00211 -0.00127 -0.00340 2.10140 A59 2.08470 -0.00032 -0.00002 0.00028 0.00027 2.08496 A60 2.09161 -0.00025 0.00225 0.00108 0.00334 2.09495 D1 2.80864 -0.00005 0.04133 0.05762 0.09885 2.90749 D2 -0.34958 0.00017 0.04652 0.07416 0.12075 -0.22884 D3 -1.40817 0.00004 0.04703 0.06637 0.11333 -1.29485 D4 1.71679 0.00026 0.05222 0.08291 0.13523 1.85202 D5 0.65575 -0.00003 0.04228 0.06050 0.10270 0.75845 D6 -2.50248 0.00019 0.04747 0.07704 0.12460 -2.37788 D7 3.02038 -0.00021 -0.02901 -0.08967 -0.11878 2.90160 D8 -1.09019 -0.00011 -0.03542 -0.10687 -0.14238 -1.23257 D9 0.88930 0.00001 -0.03207 -0.10013 -0.13226 0.75704 D10 -0.10487 -0.00043 -0.03422 -0.10608 -0.14023 -0.24510 D11 2.06775 -0.00033 -0.04063 -0.12328 -0.16383 1.90392 D12 -2.23594 -0.00021 -0.03728 -0.11654 -0.15372 -2.38966 D13 1.35761 -0.00083 -0.19887 -0.10055 -0.29932 1.05829 D14 -2.85398 -0.00004 -0.20057 -0.09021 -0.29071 3.13849 D15 -0.84513 -0.00062 -0.19961 -0.08771 -0.28733 -1.13246 D16 -0.78180 -0.00035 -0.19812 -0.07948 -0.27758 -1.05938 D17 1.28980 0.00043 -0.19982 -0.06915 -0.26898 1.02082 D18 -2.98453 -0.00014 -0.19886 -0.06664 -0.26560 3.03305 D19 -2.79907 -0.00114 -0.18533 -0.08075 -0.26606 -3.06512 D20 -0.72747 -0.00036 -0.18703 -0.07041 -0.25745 -0.98492 D21 1.28138 -0.00093 -0.18607 -0.06791 -0.25407 1.02731 D22 -2.23356 -0.00020 -0.02408 -0.03490 -0.05903 -2.29259 D23 0.97380 -0.00061 -0.00374 -0.02518 -0.02889 0.94491 D24 1.95815 -0.00049 -0.01820 -0.04402 -0.06216 1.89599 D25 -1.11767 -0.00091 0.00214 -0.03430 -0.03202 -1.14969 D26 -0.04177 0.00070 -0.03262 -0.04496 -0.07770 -0.11947 D27 -3.11759 0.00029 -0.01228 -0.03523 -0.04757 3.11803 D28 0.49773 -0.00083 -0.02560 0.00520 -0.02021 0.47752 D29 -2.59303 -0.00083 -0.00844 0.00593 -0.00216 -2.59519 D30 -2.71210 0.00002 -0.04735 -0.00494 -0.05263 -2.76473 D31 0.48033 0.00003 -0.03018 -0.00420 -0.03458 0.44575 D32 0.56725 0.00008 0.05508 0.01796 0.07336 0.64061 D33 -2.53822 -0.00003 0.04505 0.01454 0.05997 -2.47825 D34 -2.50900 -0.00026 0.07450 0.02737 0.10149 -2.40751 D35 0.66871 -0.00036 0.06447 0.02395 0.08810 0.75681 D36 -3.11597 0.00002 0.02544 0.01175 0.03737 -3.07860 D37 0.13065 -0.00023 0.03302 0.01033 0.04347 0.17411 D38 -0.02423 0.00000 0.00861 0.01096 0.01959 -0.00464 D39 -3.06079 -0.00025 0.01619 0.00954 0.02568 -3.03511 D40 3.09297 -0.00011 -0.00947 -0.00694 -0.01616 3.07681 D41 0.03396 -0.00017 -0.00972 -0.00691 -0.01642 0.01754 D42 0.00037 -0.00005 0.00660 -0.00650 0.00008 0.00045 D43 -3.05863 -0.00011 0.00636 -0.00647 -0.00018 -3.05882 D44 0.02829 0.00005 -0.01646 -0.00799 -0.02447 0.00382 D45 -3.10397 -0.00002 -0.00895 -0.00540 -0.01441 -3.11839 D46 3.06409 0.00028 -0.02403 -0.00622 -0.03019 3.03390 D47 -0.06817 0.00021 -0.01652 -0.00363 -0.02013 -0.08830 D48 -0.00833 -0.00006 0.00937 0.00034 0.00962 0.00129 D49 3.12744 -0.00007 0.01175 0.00381 0.01550 -3.14025 D50 3.12392 0.00001 0.00185 -0.00224 -0.00042 3.12349 D51 -0.02350 -0.00001 0.00424 0.00122 0.00545 -0.01805 D52 -0.01556 0.00000 0.00596 0.00418 0.01010 -0.00546 D53 3.10924 0.00003 0.00286 0.00547 0.00835 3.11759 D54 3.13185 0.00002 0.00358 0.00072 0.00423 3.13608 D55 -0.02653 0.00004 0.00047 0.00200 0.00247 -0.02406 D56 0.01921 0.00005 -0.01381 -0.00093 -0.01468 0.00453 D57 3.07824 0.00010 -0.01347 -0.00094 -0.01430 3.06393 D58 -3.10561 0.00003 -0.01071 -0.00222 -0.01294 -3.11855 D59 -0.04658 0.00008 -0.01037 -0.00223 -0.01256 -0.05915 D60 3.14146 0.00007 -0.00533 -0.00321 -0.00849 3.13297 D61 0.06362 0.00006 -0.00279 -0.00291 -0.00566 0.05796 D62 -0.03549 0.00012 0.00446 0.00008 0.00457 -0.03092 D63 -3.11333 0.00011 0.00700 0.00038 0.00740 -3.10593 D64 3.10332 0.00014 -0.00188 0.00048 -0.00132 3.10200 D65 0.03103 0.00008 -0.00401 -0.00105 -0.00500 0.02603 D66 -0.00302 -0.00006 -0.01139 -0.00276 -0.01417 -0.01720 D67 -3.07531 -0.00012 -0.01352 -0.00429 -0.01785 -3.09316 D68 0.04491 -0.00008 0.00389 0.00223 0.00615 0.05105 D69 -3.09526 -0.00005 0.00431 0.00211 0.00642 -3.08883 D70 3.12342 -0.00004 0.00143 0.00196 0.00343 3.12685 D71 -0.01675 -0.00002 0.00185 0.00184 0.00371 -0.01304 D72 -0.01567 -0.00001 -0.00563 -0.00198 -0.00761 -0.02327 D73 3.12213 0.00001 -0.00074 -0.00227 -0.00302 3.11911 D74 3.12450 -0.00003 -0.00605 -0.00185 -0.00788 3.11661 D75 -0.02089 -0.00001 -0.00116 -0.00214 -0.00330 -0.02419 D76 -0.02286 0.00008 -0.00138 -0.00075 -0.00215 -0.02501 D77 3.11526 0.00006 0.00396 0.00016 0.00412 3.11937 D78 3.12254 0.00006 -0.00627 -0.00046 -0.00673 3.11580 D79 -0.02253 0.00004 -0.00093 0.00045 -0.00047 -0.02301 D80 0.03187 -0.00003 0.00997 0.00312 0.01308 0.04495 D81 3.10389 0.00002 0.01202 0.00462 0.01665 3.12054 D82 -3.10626 -0.00001 0.00465 0.00221 0.00684 -3.09941 D83 -0.03424 0.00004 0.00669 0.00372 0.01042 -0.02382 Item Value Threshold Converged? Maximum Force 0.008332 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 1.286990 0.001800 NO RMS Displacement 0.193237 0.001200 NO Predicted change in Energy=-4.232378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499621 -1.327816 0.780223 2 6 0 0.731598 -0.717028 2.136136 3 6 0 1.358221 0.664224 2.182280 4 6 0 1.244041 1.329626 3.564927 5 6 0 1.915774 0.576323 4.668667 6 6 0 1.284373 0.286692 5.911716 7 6 0 -0.127089 0.154942 6.049875 8 6 0 -0.699497 -0.052659 7.284357 9 6 0 0.102528 -0.132784 8.426208 10 6 0 1.487336 -0.002098 8.327616 11 6 0 2.073139 0.201259 7.095682 12 1 0 3.138734 0.373453 7.038509 13 1 0 2.101509 -0.042777 9.217890 14 1 0 -0.354942 -0.297606 9.394449 15 1 0 -1.771860 -0.172080 7.368673 16 1 0 -0.741083 0.115724 5.165394 17 6 0 3.314668 0.253975 4.451285 18 6 0 4.164080 1.168441 3.783879 19 6 0 5.497147 0.862063 3.588094 20 6 0 5.999319 -0.376891 3.993319 21 6 0 5.169495 -1.300723 4.621477 22 6 0 3.844305 -0.981732 4.874635 23 1 0 3.192939 -1.706850 5.345550 24 1 0 5.555930 -2.268068 4.916025 25 1 0 7.040369 -0.618451 3.817844 26 1 0 6.152727 1.585906 3.120778 27 1 0 3.792603 2.139632 3.476340 28 1 0 1.721012 2.316990 3.515027 29 1 0 0.196451 1.511522 3.792051 30 1 0 2.404843 0.568164 1.877373 31 1 0 0.909267 1.319456 1.429391 32 8 0 0.444887 -1.283661 3.169763 33 1 0 0.274729 -2.387506 0.880499 34 1 0 -0.353826 -0.827425 0.309962 35 1 0 1.357877 -1.178363 0.121812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505117 0.000000 3 C 2.582864 1.517446 0.000000 4 C 3.920553 2.548104 1.538671 0.000000 5 C 4.555353 3.080380 2.549649 1.495638 0.000000 6 C 5.436423 3.945633 3.749223 2.568416 1.423982 7 C 5.510044 4.100614 4.174183 3.071620 2.501717 8 C 6.735553 5.384570 5.547910 4.418395 3.751946 9 C 7.748992 6.348392 6.418615 5.203245 4.231999 10 C 7.726335 6.278271 6.182702 4.951353 3.729080 11 C 6.685735 5.219203 4.986678 3.798269 2.460862 12 H 7.001813 5.569265 5.180515 4.070615 2.674498 13 H 8.683986 7.244482 7.110002 5.880029 4.594912 14 H 8.717597 7.351162 7.474986 6.260029 5.315347 15 H 7.064208 5.826124 6.115185 5.081266 4.631284 16 H 4.780469 3.469679 3.688753 2.824141 2.741858 17 C 4.889095 3.602084 3.023966 2.496028 1.451918 18 C 5.355512 4.248762 3.269892 2.932669 2.487635 19 C 6.136365 5.226104 4.375632 4.278792 3.751735 20 C 6.440103 5.595865 5.089555 5.070345 4.247358 21 C 6.046792 5.119819 4.933204 4.841924 3.756625 22 C 5.298198 4.154322 4.017283 3.717404 2.487809 23 H 5.314117 4.163926 4.358263 4.023557 2.702258 24 H 6.599636 5.779938 5.804520 5.775921 4.626282 25 H 7.246498 6.529812 6.050382 6.120163 5.330371 26 H 6.776841 5.971738 4.971675 4.935397 4.622443 27 H 5.489624 4.396180 3.126920 2.675654 2.718099 28 H 4.717580 3.476427 2.153942 1.097670 2.097317 29 H 4.150285 2.827521 2.158468 1.087251 2.144557 30 H 2.903163 2.125659 1.094355 2.185206 2.833827 31 H 2.756316 2.162943 1.094409 2.161640 3.472493 32 O 2.390575 1.213120 2.367183 2.761172 2.805310 33 H 1.087922 2.139124 3.490221 4.686447 5.082079 34 H 1.095404 2.127262 2.943076 4.219104 5.110763 35 H 1.091991 2.159295 2.764174 4.261221 4.905513 6 7 8 9 10 6 C 0.000000 7 C 1.424314 0.000000 8 C 2.436194 1.376479 0.000000 9 C 2.809873 2.404676 1.397672 0.000000 10 C 2.441550 2.796271 2.423465 1.394451 0.000000 11 C 1.425210 2.436567 2.790624 2.401081 1.379195 12 H 2.171599 3.419173 3.869629 3.376468 2.128368 13 H 3.421556 3.878410 3.403570 2.151927 1.082336 14 H 3.893351 3.382734 2.152023 1.083482 2.149289 15 H 3.416688 2.133411 1.082282 2.152500 3.401591 16 H 2.165341 1.077420 2.126049 3.377328 3.870321 17 C 2.501205 3.796181 4.922788 5.125177 4.293094 18 C 3.687531 4.957424 6.115457 6.304016 5.401913 19 C 4.845383 6.180001 7.273065 7.314300 6.268048 20 C 5.133352 6.484223 7.470622 7.381209 6.267742 21 C 4.390761 5.675658 6.564576 6.443153 5.383326 22 C 3.039357 4.294787 5.226478 5.228316 4.293957 23 H 2.817335 3.871038 4.652567 4.638834 3.835099 24 H 5.075864 6.281186 7.046091 6.827915 5.772957 25 H 6.191532 7.546692 8.499550 8.343053 7.180119 26 H 5.760049 7.075546 8.183719 8.228390 7.169295 27 H 3.956724 5.091764 6.283796 6.578885 5.782399 28 H 3.171259 3.809906 5.067736 5.721939 5.347316 29 H 2.678948 2.653819 3.930087 4.918127 4.952654 30 H 4.196499 4.898082 6.265607 6.977050 6.540081 31 H 4.615035 4.876371 6.225066 7.191333 7.047423 32 O 3.269411 3.269829 4.444644 5.391840 5.415953 33 H 5.786524 5.774768 6.885493 7.877255 7.913289 34 H 5.941768 5.827783 7.025805 8.158691 8.267637 35 H 5.972837 6.254979 7.536713 8.463577 8.290692 11 12 13 14 15 11 C 0.000000 12 H 1.080931 0.000000 13 H 2.136382 2.449242 0.000000 14 H 3.380646 4.266913 2.475937 0.000000 15 H 3.872715 4.951823 4.294102 2.475314 0.000000 16 H 3.413674 4.316013 4.952593 4.266714 2.449443 17 C 2.921816 2.595950 4.927508 6.181031 5.879238 18 C 4.034292 3.503706 5.937148 7.351826 7.062799 19 C 4.946076 4.207875 6.636542 8.324994 8.258371 20 C 5.037242 4.244897 6.526921 8.339971 8.475033 21 C 4.238522 3.573360 5.667626 7.369322 7.550055 22 C 3.077263 2.648907 4.773137 6.207288 6.198151 23 H 2.820956 2.682668 4.353777 5.564801 5.576538 24 H 4.793570 4.162380 5.949032 7.673161 8.006569 25 H 6.007456 5.155513 7.340588 9.267798 9.511205 26 H 5.861753 5.089481 7.499317 9.233435 9.161561 27 H 4.451234 4.029390 6.370880 7.626681 7.173390 28 H 4.173896 4.266404 6.183521 6.761161 5.765953 29 H 4.019045 4.526778 5.956914 5.913023 4.415993 30 H 5.241698 5.216688 7.372141 8.054341 6.938818 31 H 5.891673 6.109636 7.996114 8.225281 6.684923 32 O 4.502114 4.997002 6.392498 6.352853 4.876518 33 H 6.968822 7.331201 8.851382 8.789283 7.154931 34 H 7.279721 7.675508 9.273378 9.099923 7.229502 35 H 7.144915 7.308918 9.196803 9.470547 7.957691 16 17 18 19 20 16 H 0.000000 17 C 4.120459 0.000000 18 C 5.203597 1.415338 0.000000 19 C 6.477686 2.424476 1.381762 0.000000 20 C 6.859260 2.795546 2.408323 1.396922 0.000000 21 C 6.102221 2.426197 2.794495 2.419272 1.391637 22 C 4.723848 1.409508 2.432129 2.790457 2.405542 23 H 4.339443 2.158555 3.413096 3.872639 3.387194 24 H 6.737732 3.405868 3.876674 3.400673 2.150472 25 H 7.931324 3.878559 3.386322 2.150870 1.083018 26 H 7.339380 3.405711 2.137451 1.082644 2.153470 27 H 5.244370 2.175924 1.084337 2.133106 3.386702 28 H 3.692045 2.769901 2.712937 4.047388 5.078353 29 H 2.171012 3.426265 3.982442 5.344228 6.105726 30 H 4.573034 2.748003 2.662707 3.546164 4.276752 31 H 4.257974 4.006626 4.019978 5.090957 5.946423 32 O 2.710599 3.498895 4.496925 5.504948 5.687898 33 H 5.065408 5.382301 6.016762 6.720447 6.819322 34 H 4.961322 5.637183 6.038464 6.916242 7.357483 35 H 5.614091 4.962354 5.176195 5.771655 6.097040 21 22 23 24 25 21 C 0.000000 22 C 1.386352 0.000000 23 H 2.143827 1.082513 0.000000 24 H 1.082519 2.141502 2.466411 0.000000 25 H 2.147438 3.385794 4.280329 2.476045 0.000000 26 H 3.398745 3.872672 4.955017 4.293273 2.476489 27 H 3.878558 3.420646 4.318445 4.960830 4.274533 28 H 5.118996 4.151925 4.659257 6.139394 6.083097 29 H 5.773027 4.549192 4.663713 6.653769 7.167752 30 H 4.320433 3.668489 4.221971 5.216030 5.163486 31 H 5.933321 5.077364 5.450687 6.827769 6.859344 32 O 4.942639 3.814944 3.530570 5.490105 6.660548 33 H 6.255777 5.538158 5.377353 6.647618 7.584948 34 H 7.022838 6.203577 6.221742 7.629973 8.186759 35 H 5.898337 5.367524 5.561851 6.464950 6.801828 26 27 28 29 30 26 H 0.000000 27 H 2.450147 0.000000 28 H 4.508881 2.079529 0.000000 29 H 5.994444 3.664219 1.746370 0.000000 30 H 4.077803 2.636680 2.491571 3.071305 0.000000 31 H 5.515945 3.629919 2.450282 2.475310 1.732592 32 O 6.388759 4.797929 3.835673 2.874371 2.990143 33 H 7.440276 6.293552 5.582540 4.866794 3.777186 34 H 7.487328 6.001854 4.946184 4.230653 3.466223 35 H 6.294883 5.309410 4.885004 4.696280 2.688585 31 32 33 34 35 31 H 0.000000 32 O 3.165558 0.000000 33 H 3.800722 2.547186 0.000000 34 H 2.730865 3.004090 1.776076 0.000000 35 H 2.854840 3.183496 1.791883 1.757409 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.328632 -3.550919 -0.930453 2 6 0 -1.317246 -2.556559 -0.426744 3 6 0 -1.589526 -1.901613 0.914730 4 6 0 -0.360863 -1.174480 1.488464 5 6 0 0.156334 -0.065698 0.628205 6 6 0 1.530974 0.079272 0.286040 7 6 0 2.430852 -1.022564 0.216418 8 6 0 3.767773 -0.826958 -0.046399 9 6 0 4.263122 0.464797 -0.245115 10 6 0 3.410900 1.566476 -0.177927 11 6 0 2.068477 1.383030 0.079811 12 1 0 1.430257 2.246891 0.201599 13 1 0 3.803973 2.566150 -0.310586 14 1 0 5.316411 0.611012 -0.452808 15 1 0 4.433791 -1.677106 -0.117130 16 1 0 2.040174 -2.025277 0.269063 17 6 0 -0.815260 0.945307 0.251458 18 6 0 -1.816808 1.350706 1.165644 19 6 0 -2.733241 2.320517 0.806642 20 6 0 -2.714018 2.861908 -0.480959 21 6 0 -1.756214 2.450160 -1.402767 22 6 0 -0.796283 1.519758 -1.035538 23 1 0 -0.062815 1.184251 -1.757544 24 1 0 -1.756143 2.856054 -2.406309 25 1 0 -3.448474 3.606547 -0.762055 26 1 0 -3.466121 2.661409 1.526919 27 1 0 -1.835894 0.950280 2.173156 28 1 0 -0.640412 -0.728326 2.451625 29 1 0 0.418324 -1.900615 1.706893 30 1 0 -2.430144 -1.212617 0.787218 31 1 0 -1.943413 -2.638948 1.641938 32 8 0 -0.316851 -2.264920 -1.047886 33 1 0 -2.150377 -3.766274 -1.981842 34 1 0 -2.226641 -4.478360 -0.356553 35 1 0 -3.349745 -3.194542 -0.779561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4944458 0.3683120 0.2465947 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1238.8216603231 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.02D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 4.16D-07 NBFU= 586 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999369 -0.005611 -0.011806 0.033037 Ang= -4.07 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) = -733.231558228 A.U. after 16 cycles NFock= 16 Conv=0.38D-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 -0.001086709 -0.000061685 0.000503171 2 6 -0.000290792 0.000272896 -0.000452300 3 6 0.001647200 0.006882865 -0.003418653 4 6 -0.006210399 -0.004805760 0.000236143 5 6 0.005795978 -0.000041704 -0.003345406 6 6 -0.003009451 -0.000288126 0.006414022 7 6 0.004813137 -0.000561984 -0.002920623 8 6 -0.000219541 -0.000606373 0.000464353 9 6 0.000795746 0.000207061 0.000189683 10 6 -0.001624703 -0.000133526 0.001117216 11 6 0.000525092 0.000872075 -0.003001926 12 1 -0.000003138 -0.000643826 -0.000312300 13 1 0.000033319 0.000134493 0.000007045 14 1 -0.000048428 0.000245761 -0.000061451 15 1 -0.000034864 -0.000417989 -0.000171406 16 1 -0.001606183 0.001911582 -0.002031517 17 6 -0.000897560 0.003070773 0.002203362 18 6 0.001424271 -0.001604121 0.000506597 19 6 -0.000185341 0.000229116 -0.000194120 20 6 0.000125418 0.000097080 -0.000045053 21 6 -0.000681355 0.000200801 0.000495083 22 6 0.000468548 -0.000774396 0.000518111 23 1 0.000005914 0.000230313 -0.000363235 24 1 0.000049503 0.000073553 0.000119432 25 1 0.000044864 -0.000020904 -0.000125453 26 1 0.000083114 -0.000138354 -0.000119025 27 1 0.000901124 -0.001670891 0.000655912 28 1 -0.000522568 -0.000546958 -0.000039844 29 1 -0.000467720 0.000755394 0.002184980 30 1 -0.000348647 -0.001321335 -0.000348137 31 1 -0.001413607 -0.001531529 -0.000069038 32 8 0.001275486 0.000020208 0.001408821 33 1 0.000159474 0.000006275 -0.000120804 34 1 0.000238082 -0.000085656 -0.000060828 35 1 0.000264734 0.000044874 0.000177189 ------------------------------------------------------------------- Cartesian Forces: Max 0.006882865 RMS 0.001749478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015906064 RMS 0.002063259 Search for a local minimum. Step number 31 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -8.41D-04 DEPred=-4.23D-04 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-01 DXNew= 1.5440D+00 2.9184D+00 Trust test= 1.99D+00 RLast= 9.73D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 0 0 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 ITU= -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00209 0.00480 0.01133 0.01393 Eigenvalues --- 0.01562 0.01680 0.01846 0.01925 0.02005 Eigenvalues --- 0.02033 0.02107 0.02134 0.02190 0.02193 Eigenvalues --- 0.02225 0.02237 0.02248 0.02261 0.02287 Eigenvalues --- 0.02292 0.02319 0.02595 0.02966 0.03148 Eigenvalues --- 0.03799 0.04144 0.05107 0.05493 0.06094 Eigenvalues --- 0.07150 0.07544 0.09305 0.09799 0.13107 Eigenvalues --- 0.14987 0.15536 0.15887 0.15971 0.15994 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16038 0.16090 0.16165 0.16518 0.21425 Eigenvalues --- 0.21880 0.22003 0.22025 0.22317 0.22879 Eigenvalues --- 0.23545 0.24338 0.24795 0.25043 0.25908 Eigenvalues --- 0.27359 0.29374 0.29924 0.30774 0.31246 Eigenvalues --- 0.32287 0.33682 0.34351 0.34378 0.34391 Eigenvalues --- 0.34616 0.34830 0.35087 0.35304 0.35577 Eigenvalues --- 0.35580 0.35599 0.35611 0.35673 0.35678 Eigenvalues --- 0.36280 0.37191 0.38108 0.39353 0.39946 Eigenvalues --- 0.40446 0.42422 0.44065 0.44859 0.45186 Eigenvalues --- 0.45720 0.47063 0.47564 0.48212 0.49301 Eigenvalues --- 0.50662 0.99878 2.11575 11.27137 RFO step: Lambda=-2.01754687D-04 EMin= 1.83921555D-06 Quartic linear search produced a step of 0.57206. Iteration 1 RMS(Cart)= 0.14465228 RMS(Int)= 0.01048624 Iteration 2 RMS(Cart)= 0.02402602 RMS(Int)= 0.00029891 Iteration 3 RMS(Cart)= 0.00046250 RMS(Int)= 0.00010267 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00010267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84426 -0.00034 -0.00191 -0.00189 -0.00379 2.84047 R2 2.05587 -0.00005 -0.00043 -0.00040 -0.00084 2.05504 R3 2.07001 -0.00020 0.00021 0.00044 0.00064 2.07065 R4 2.06356 0.00011 0.00056 0.00039 0.00095 2.06451 R5 2.86756 -0.00046 -0.00475 -0.00006 -0.00481 2.86275 R6 2.29247 0.00089 0.00120 0.00059 0.00179 2.29425 R7 2.90767 0.00035 -0.00389 -0.00373 -0.00762 2.90004 R8 2.06803 -0.00012 0.00089 0.00052 0.00141 2.06944 R9 2.06813 -0.00029 -0.00031 -0.00043 -0.00074 2.06739 R10 2.82635 0.00285 -0.00280 -0.00081 -0.00360 2.82274 R11 2.07430 -0.00072 0.00067 0.00168 0.00236 2.07665 R12 2.05461 0.00103 0.00041 -0.00028 0.00013 2.05474 R13 2.69094 -0.00025 -0.00221 0.00044 -0.00177 2.68917 R14 2.74373 0.00081 0.00678 0.00241 0.00919 2.75292 R15 2.69156 -0.00390 0.00195 0.00154 0.00348 2.69505 R16 2.69326 -0.00245 0.00073 -0.00020 0.00054 2.69379 R17 2.60117 0.00055 -0.00206 -0.00112 -0.00320 2.59797 R18 2.03603 0.00251 -0.00279 -0.00208 -0.00487 2.03116 R19 2.64122 0.00052 0.00078 0.00043 0.00119 2.64241 R20 2.04522 0.00007 -0.00009 -0.00011 -0.00020 2.04502 R21 2.63513 -0.00027 -0.00156 -0.00145 -0.00301 2.63212 R22 2.04749 -0.00007 -0.00002 0.00001 -0.00001 2.04748 R23 2.60630 0.00139 0.00015 0.00010 0.00027 2.60657 R24 2.04532 0.00002 -0.00006 -0.00006 -0.00012 2.04520 R25 2.04266 -0.00009 -0.00056 -0.00134 -0.00189 2.04077 R26 2.67460 -0.00065 -0.00110 -0.00079 -0.00188 2.67272 R27 2.66358 0.00079 -0.00455 -0.00237 -0.00691 2.65667 R28 2.61115 -0.00003 0.00131 0.00063 0.00195 2.61310 R29 2.04910 -0.00199 0.00114 -0.00033 0.00081 2.04991 R30 2.63980 -0.00044 -0.00048 -0.00035 -0.00084 2.63896 R31 2.04590 0.00001 0.00009 0.00004 0.00013 2.04604 R32 2.62981 -0.00026 -0.00058 -0.00035 -0.00093 2.62888 R33 2.04661 0.00007 -0.00011 -0.00004 -0.00015 2.04646 R34 2.61983 -0.00065 0.00167 0.00062 0.00229 2.62212 R35 2.04566 -0.00001 -0.00000 -0.00008 -0.00008 2.04559 R36 2.04565 -0.00032 0.00011 -0.00121 -0.00110 2.04455 A1 1.92208 0.00021 0.00194 0.00195 0.00386 1.92594 A2 1.89806 0.00029 0.00212 0.00162 0.00370 1.90176 A3 1.94604 -0.00054 -0.00600 -0.00533 -0.01134 1.93470 A4 1.90019 -0.00000 0.00483 0.00366 0.00843 1.90862 A5 1.92982 -0.00001 0.00046 0.00103 0.00149 1.93131 A6 1.86605 0.00007 -0.00313 -0.00285 -0.00601 1.86004 A7 2.04927 0.00138 0.00582 0.00296 0.00864 2.05791 A8 2.14314 0.00067 0.00409 0.00371 0.00765 2.15079 A9 2.09076 -0.00205 -0.00985 -0.00673 -0.01671 2.07405 A10 1.97178 -0.00563 -0.00728 -0.00966 -0.01712 1.95465 A11 1.88238 0.00018 -0.00240 -0.00536 -0.00814 1.87424 A12 1.93334 0.00139 0.01930 0.01487 0.03423 1.96757 A13 1.93831 0.00286 -0.00529 -0.00221 -0.00782 1.93049 A14 1.90586 0.00199 -0.00114 0.00317 0.00210 1.90796 A15 1.82680 -0.00035 -0.00239 0.00001 -0.00238 1.82441 A16 1.99544 0.00596 -0.01156 0.00136 -0.01026 1.98518 A17 1.89220 -0.00173 0.00235 0.00439 0.00684 1.89904 A18 1.90876 -0.00014 -0.00328 -0.00470 -0.00807 1.90069 A19 1.86653 -0.00055 0.00832 0.00289 0.01123 1.87776 A20 1.94212 -0.00426 0.00356 -0.00372 -0.00039 1.94173 A21 1.85218 0.00037 0.00201 0.00019 0.00218 1.85437 A22 2.15017 -0.01296 0.01565 0.00486 0.02030 2.17047 A23 2.01979 0.01591 -0.01519 -0.00223 -0.01755 2.00224 A24 2.10918 -0.00288 -0.00167 -0.00324 -0.00505 2.10413 A25 2.14468 -0.00643 0.01132 0.00827 0.01951 2.16419 A26 2.08515 0.00338 -0.00629 -0.00493 -0.01125 2.07390 A27 2.05140 0.00306 -0.00553 -0.00382 -0.00946 2.04194 A28 2.10952 -0.00099 0.00369 0.00205 0.00566 2.11518 A29 2.08113 0.00041 -0.00011 0.00151 0.00144 2.08257 A30 2.08721 0.00064 -0.00388 -0.00310 -0.00694 2.08027 A31 2.09752 -0.00030 -0.00006 0.00030 0.00013 2.09766 A32 2.09272 0.00002 0.00061 -0.00014 0.00050 2.09322 A33 2.09278 0.00028 -0.00063 -0.00020 -0.00080 2.09197 A34 2.10218 0.00004 -0.00125 -0.00108 -0.00242 2.09976 A35 2.09037 -0.00009 0.00043 0.00065 0.00111 2.09148 A36 2.09064 0.00005 0.00083 0.00044 0.00130 2.09193 A37 2.09298 -0.00029 0.00023 0.00009 0.00028 2.09326 A38 2.09653 0.00019 0.00018 0.00018 0.00038 2.09691 A39 2.09352 0.00010 -0.00043 -0.00029 -0.00069 2.09283 A40 2.11274 -0.00152 0.00316 0.00252 0.00565 2.11839 A41 2.08529 0.00052 -0.00086 -0.00082 -0.00168 2.08361 A42 2.08225 0.00100 -0.00228 -0.00167 -0.00392 2.07833 A43 2.10062 0.00650 -0.00551 -0.00228 -0.00782 2.09280 A44 2.10797 -0.00481 0.00165 0.00002 0.00164 2.10961 A45 2.07437 -0.00168 0.00405 0.00234 0.00634 2.08072 A46 2.09734 0.00108 -0.00276 -0.00151 -0.00427 2.09307 A47 2.10230 -0.00034 0.00195 0.00088 0.00282 2.10513 A48 2.08165 -0.00074 0.00072 0.00067 0.00139 2.08304 A49 2.09713 0.00003 0.00028 0.00005 0.00032 2.09745 A50 2.09106 0.00013 -0.00057 -0.00021 -0.00078 2.09028 A51 2.09499 -0.00016 0.00029 0.00017 0.00046 2.09545 A52 2.10059 -0.00044 0.00009 0.00022 0.00028 2.10087 A53 2.09021 0.00018 -0.00004 -0.00019 -0.00023 2.08999 A54 2.09238 0.00026 -0.00004 -0.00003 -0.00006 2.09232 A55 2.09401 0.00004 0.00004 -0.00002 -0.00002 2.09399 A56 2.09806 -0.00004 0.00032 0.00029 0.00062 2.09868 A57 2.09111 -0.00000 -0.00036 -0.00027 -0.00062 2.09049 A58 2.10140 0.00098 -0.00195 -0.00115 -0.00311 2.09829 A59 2.08496 -0.00066 0.00015 0.00054 0.00070 2.08566 A60 2.09495 -0.00032 0.00191 0.00068 0.00260 2.09755 D1 2.90749 -0.00034 0.05655 0.04129 0.09767 3.00516 D2 -0.22884 0.00003 0.06907 0.05507 0.12425 -0.10458 D3 -1.29485 -0.00004 0.06483 0.04791 0.11261 -1.18223 D4 1.85202 0.00032 0.07736 0.06169 0.13919 1.99121 D5 0.75845 -0.00010 0.05875 0.04228 0.10091 0.85935 D6 -2.37788 0.00027 0.07128 0.05606 0.12748 -2.25039 D7 2.90160 -0.00039 -0.06795 -0.05432 -0.12250 2.77910 D8 -1.23257 -0.00036 -0.08145 -0.06736 -0.14889 -1.38146 D9 0.75704 0.00005 -0.07566 -0.06260 -0.13838 0.61866 D10 -0.24510 -0.00074 -0.08022 -0.06764 -0.14781 -0.39291 D11 1.90392 -0.00070 -0.09372 -0.08068 -0.17419 1.72972 D12 -2.38966 -0.00029 -0.08793 -0.07591 -0.16368 -2.55334 D13 1.05829 -0.00212 -0.17123 -0.06240 -0.23349 0.82481 D14 3.13849 -0.00025 -0.16630 -0.05479 -0.22100 2.91749 D15 -1.13246 -0.00083 -0.16437 -0.05468 -0.21903 -1.35149 D16 -1.05938 -0.00045 -0.15879 -0.04699 -0.20580 -1.26518 D17 1.02082 0.00142 -0.15387 -0.03938 -0.19331 0.82751 D18 3.03305 0.00084 -0.15194 -0.03926 -0.19134 2.84171 D19 -3.06512 -0.00280 -0.15220 -0.04761 -0.19976 3.01830 D20 -0.98492 -0.00094 -0.14728 -0.03999 -0.18727 -1.17220 D21 1.02731 -0.00151 -0.14534 -0.03988 -0.18530 0.84201 D22 -2.29259 0.00060 -0.03377 -0.02267 -0.05651 -2.34910 D23 0.94491 -0.00022 -0.01653 -0.01527 -0.03176 0.91315 D24 1.89599 -0.00049 -0.03556 -0.03104 -0.06659 1.82940 D25 -1.14969 -0.00132 -0.01832 -0.02363 -0.04184 -1.19153 D26 -0.11947 0.00161 -0.04445 -0.03099 -0.07553 -0.19500 D27 3.11803 0.00078 -0.02721 -0.02358 -0.05078 3.06725 D28 0.47752 -0.00128 -0.01156 -0.00380 -0.01524 0.46228 D29 -2.59519 -0.00154 -0.00123 0.00481 0.00387 -2.59132 D30 -2.76473 0.00053 -0.03011 -0.01149 -0.04190 -2.80662 D31 0.44575 0.00028 -0.01978 -0.00288 -0.02279 0.42296 D32 0.64061 -0.00014 0.04197 0.01192 0.05419 0.69480 D33 -2.47825 -0.00028 0.03431 0.00792 0.04259 -2.43566 D34 -2.40751 -0.00031 0.05806 0.01866 0.07636 -2.33115 D35 0.75681 -0.00046 0.05040 0.01466 0.06476 0.82158 D36 -3.07860 -0.00047 0.02138 0.01663 0.03823 -3.04038 D37 0.17411 -0.00109 0.02487 0.01196 0.03695 0.21107 D38 -0.00464 -0.00020 0.01120 0.00812 0.01934 0.01470 D39 -3.03511 -0.00082 0.01469 0.00345 0.01807 -3.01704 D40 3.07681 -0.00019 -0.00924 -0.00759 -0.01652 3.06029 D41 0.01754 -0.00036 -0.00939 -0.00796 -0.01709 0.00045 D42 0.00045 -0.00005 0.00005 0.00009 0.00010 0.00055 D43 -3.05882 -0.00022 -0.00011 -0.00028 -0.00047 -3.05928 D44 0.00382 0.00032 -0.01400 -0.00994 -0.02397 -0.02015 D45 -3.11839 0.00008 -0.00825 -0.00730 -0.01562 -3.13401 D46 3.03390 0.00093 -0.01727 -0.00495 -0.02217 3.01173 D47 -0.08830 0.00069 -0.01152 -0.00232 -0.01383 -0.10213 D48 0.00129 -0.00020 0.00551 0.00347 0.00886 0.01015 D49 -3.14025 -0.00027 0.00887 0.00481 0.01360 -3.12665 D50 3.12349 0.00004 -0.00024 0.00083 0.00054 3.12403 D51 -0.01805 -0.00004 0.00312 0.00217 0.00528 -0.01277 D52 -0.00546 -0.00005 0.00578 0.00472 0.01045 0.00499 D53 3.11759 0.00002 0.00478 0.00328 0.00810 3.12568 D54 3.13608 0.00002 0.00242 0.00338 0.00571 -3.14140 D55 -0.02406 0.00009 0.00142 0.00194 0.00336 -0.02070 D56 0.00453 0.00018 -0.00840 -0.00639 -0.01471 -0.01018 D57 3.06393 0.00032 -0.00818 -0.00599 -0.01404 3.04989 D58 -3.11855 0.00010 -0.00741 -0.00496 -0.01237 -3.13093 D59 -0.05915 0.00025 -0.00719 -0.00456 -0.01170 -0.07085 D60 3.13297 0.00006 -0.00486 -0.00102 -0.00583 3.12714 D61 0.05796 -0.00000 -0.00324 -0.00172 -0.00493 0.05304 D62 -0.03092 0.00016 0.00261 0.00288 0.00552 -0.02540 D63 -3.10593 0.00010 0.00423 0.00217 0.00642 -3.09951 D64 3.10200 0.00028 -0.00076 -0.00049 -0.00117 3.10083 D65 0.02603 0.00023 -0.00286 -0.00189 -0.00469 0.02134 D66 -0.01720 0.00002 -0.00811 -0.00438 -0.01251 -0.02971 D67 -3.09316 -0.00002 -0.01021 -0.00578 -0.01603 -3.10919 D68 0.05105 -0.00019 0.00352 0.00024 0.00378 0.05483 D69 -3.08883 -0.00015 0.00367 0.00121 0.00489 -3.08395 D70 3.12685 -0.00011 0.00196 0.00094 0.00294 3.12980 D71 -0.01304 -0.00007 0.00212 0.00191 0.00405 -0.00898 D72 -0.02327 0.00006 -0.00435 -0.00195 -0.00631 -0.02958 D73 3.11911 0.00005 -0.00173 -0.00065 -0.00240 3.11671 D74 3.11661 0.00002 -0.00451 -0.00293 -0.00742 3.10919 D75 -0.02419 0.00001 -0.00189 -0.00163 -0.00351 -0.02770 D76 -0.02501 0.00016 -0.00123 0.00041 -0.00084 -0.02584 D77 3.11937 0.00006 0.00235 0.00108 0.00342 3.12279 D78 3.11580 0.00017 -0.00385 -0.00089 -0.00475 3.11105 D79 -0.02301 0.00008 -0.00027 -0.00023 -0.00050 -0.02350 D80 0.04495 -0.00018 0.00748 0.00277 0.01024 0.05520 D81 3.12054 -0.00014 0.00953 0.00417 0.01371 3.13426 D82 -3.09941 -0.00008 0.00392 0.00211 0.00601 -3.09340 D83 -0.02382 -0.00004 0.00596 0.00351 0.00948 -0.01434 Item Value Threshold Converged? Maximum Force 0.015906 0.000450 NO RMS Force 0.002063 0.000300 NO Maximum Displacement 1.221361 0.001800 NO RMS Displacement 0.158219 0.001200 NO Predicted change in Energy=-6.705825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670540 -1.386602 0.858443 2 6 0 1.027361 -0.741806 2.168504 3 6 0 1.360892 0.735916 2.163931 4 6 0 1.203479 1.364932 3.554855 5 6 0 1.841815 0.573031 4.648772 6 6 0 1.224122 0.286264 5.898283 7 6 0 -0.186969 0.216636 6.092961 8 6 0 -0.725408 0.052034 7.347165 9 6 0 0.111207 -0.074951 8.460357 10 6 0 1.494890 -0.023640 8.309224 11 6 0 2.044248 0.159103 7.057274 12 1 0 3.113221 0.282506 6.966073 13 1 0 2.139597 -0.107448 9.174466 14 1 0 -0.318999 -0.218363 9.444370 15 1 0 -1.798989 -0.005223 7.470661 16 1 0 -0.835903 0.191787 5.236484 17 6 0 3.238024 0.228343 4.416377 18 6 0 4.109205 1.173952 3.827108 19 6 0 5.438567 0.853206 3.622078 20 6 0 5.908739 -0.424058 3.934628 21 6 0 5.053968 -1.372593 4.486835 22 6 0 3.734024 -1.041878 4.758335 23 1 0 3.064587 -1.779016 5.181481 24 1 0 5.416167 -2.367471 4.712192 25 1 0 6.945831 -0.675033 3.749681 26 1 0 6.115183 1.596967 3.220476 27 1 0 3.760753 2.173488 3.589991 28 1 0 1.670718 2.359552 3.548812 29 1 0 0.146238 1.526663 3.750685 30 1 0 2.392011 0.837544 1.809379 31 1 0 0.765174 1.301554 1.441404 32 8 0 1.091204 -1.353231 3.215423 33 1 0 0.589738 -2.464560 0.977141 34 1 0 -0.289601 -0.986148 0.514326 35 1 0 1.405594 -1.137585 0.089530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503111 0.000000 3 C 2.585724 1.514901 0.000000 4 C 3.889165 2.528108 1.534637 0.000000 5 C 4.424776 2.922989 2.536189 1.493731 0.000000 6 C 5.339000 3.873874 3.763812 2.579846 1.423046 7 C 5.541289 4.218362 4.254739 3.113505 2.515684 8 C 6.791307 5.524573 5.629054 4.452630 3.760770 9 C 7.734493 6.393079 6.470255 5.227836 4.235926 10 C 7.619144 6.200225 6.193505 4.961559 3.724954 11 C 6.534660 5.074029 4.974383 3.798401 2.452182 12 H 6.786439 5.330731 5.131940 4.056497 2.659090 13 H 8.541113 7.122007 7.103890 5.884237 4.586244 14 H 8.721360 7.417878 7.532428 6.285789 5.319134 15 H 7.192233 6.053403 6.220572 5.121101 4.642509 16 H 4.891619 3.708889 3.816093 2.891924 2.767838 17 C 4.675353 3.298660 2.975697 2.484639 1.456784 18 C 5.214770 3.989845 3.242108 2.924695 2.485417 19 C 5.948823 4.910772 4.332134 4.266421 3.750897 20 C 6.150458 5.200770 5.016356 5.048186 4.247830 21 C 5.690330 4.688935 4.845668 4.815484 3.758936 22 C 4.971210 3.758097 3.939955 3.693881 2.490059 23 H 4.957228 3.782080 4.281713 3.999255 2.703900 24 H 6.191483 5.326796 5.707004 5.746042 4.628884 25 H 6.945852 6.126407 5.974690 6.097050 5.330761 26 H 6.642666 5.697581 4.945804 4.928538 4.620622 27 H 5.448396 4.241580 3.140000 2.682285 2.713818 28 H 4.719334 3.455081 2.156405 1.098918 2.104957 29 H 4.138486 2.902693 2.149058 1.087320 2.142651 30 H 2.968934 2.117920 1.095099 2.176564 2.904278 31 H 2.752269 2.184660 1.094016 2.159353 3.460796 32 O 2.394457 1.214066 2.354336 2.741574 2.515629 33 H 1.087479 2.139799 3.499456 4.656855 4.927020 34 H 1.095743 2.128473 2.900143 4.123310 4.905876 35 H 1.092493 2.149845 2.795558 4.279243 4.889088 6 7 8 9 10 6 C 0.000000 7 C 1.426158 0.000000 8 C 2.440243 1.374786 0.000000 9 C 2.816608 2.403850 1.398301 0.000000 10 C 2.445810 2.792526 2.420951 1.392858 0.000000 11 C 1.425495 2.431366 2.786843 2.400016 1.379337 12 H 2.169996 3.414369 3.864378 3.372351 2.125270 13 H 3.424394 3.874740 3.401870 2.150668 1.082273 14 H 3.900077 3.382100 2.153266 1.083478 2.148643 15 H 3.420020 2.132108 1.082177 2.152489 3.398995 16 H 2.165781 1.074842 2.118186 3.370686 3.862736 17 C 2.501041 3.813352 4.932484 5.120816 4.272735 18 C 3.660801 4.950521 6.084651 6.245859 5.325245 19 C 4.823286 6.177147 7.246567 7.256114 6.187955 20 C 5.128951 6.498196 7.475558 7.363116 6.227317 21 C 4.405872 5.707251 6.603955 6.473302 5.394197 22 C 3.059911 4.328889 5.271168 5.269224 4.319646 23 H 2.857708 3.922505 4.733602 4.730467 3.915107 24 H 5.101212 6.322917 7.107463 6.888178 5.814516 25 H 6.186965 7.560614 8.504024 8.322419 7.136281 26 H 5.728095 7.062125 8.136956 8.142444 7.061787 27 H 3.914630 5.067410 6.224352 6.488077 5.677382 28 H 3.165121 3.809959 5.049113 5.699313 5.326542 29 H 2.704183 2.704340 3.983587 4.974677 5.000258 30 H 4.288008 5.038426 6.403311 7.090150 6.617737 31 H 4.594042 4.870381 6.217808 7.182489 7.032465 32 O 3.146959 3.518300 4.727170 5.486687 5.279922 33 H 5.673369 5.827839 6.974243 7.870054 7.780542 34 H 5.735625 5.707749 6.924987 8.008143 8.054270 35 H 5.983468 6.356993 7.656998 8.536708 8.295313 11 12 13 14 15 11 C 0.000000 12 H 1.079929 0.000000 13 H 2.136035 2.444792 0.000000 14 H 3.380185 4.262976 2.475852 0.000000 15 H 3.868898 4.946433 4.292535 2.476151 0.000000 16 H 3.407582 4.312225 4.944779 4.259309 2.440880 17 C 2.899005 2.553323 4.894764 6.175166 5.895313 18 C 3.965846 3.411709 5.840855 7.287055 7.040788 19 C 4.878908 4.112814 6.529555 8.258143 8.242009 20 C 5.002527 4.183756 6.462397 8.317709 8.490467 21 C 4.244014 3.557031 5.662865 7.401228 7.598417 22 C 3.095612 2.648300 4.787230 6.250128 6.248648 23 H 2.883746 2.727087 4.426474 5.661847 5.660483 24 H 4.822118 4.172040 5.979591 7.739788 8.077615 25 H 5.971722 5.094209 7.269824 9.242067 9.527131 26 H 5.775896 4.976855 7.359369 9.134056 9.124977 27 H 4.361901 3.923397 6.246373 7.525894 7.121595 28 H 4.158221 4.251189 6.160676 6.735149 5.745601 29 H 4.050456 4.548586 6.005098 5.973241 4.468647 30 H 5.302981 5.236382 7.429753 8.170532 7.094001 31 H 5.871900 6.088821 7.979635 8.217849 6.680909 32 O 4.237365 4.564161 6.177484 6.486631 5.317649 33 H 6.779913 7.055611 8.669151 8.807110 7.343035 34 H 7.040499 7.403629 9.037209 8.963038 7.185477 35 H 7.116089 7.226305 9.172568 9.556789 8.126050 16 17 18 19 20 16 H 0.000000 17 C 4.155815 0.000000 18 C 5.234986 1.414344 0.000000 19 C 6.512508 2.421519 1.382794 0.000000 20 C 6.896687 2.791133 2.409049 1.396479 0.000000 21 C 6.140019 2.421902 2.795122 2.418657 1.391145 22 C 4.757604 1.405850 2.432662 2.790679 2.406154 23 H 4.370459 2.155216 3.412561 3.872481 3.388178 24 H 6.775918 3.401480 3.877267 3.400237 2.150368 25 H 7.969777 3.874068 3.386914 2.150266 1.082938 26 H 7.372680 3.403138 2.137964 1.082715 2.153410 27 H 5.269471 2.177096 1.084765 2.135236 3.388195 28 H 3.718951 2.784093 2.725677 4.058464 5.085092 29 H 2.225780 3.418761 3.979366 5.336556 6.086507 30 H 4.751997 2.807722 2.670797 3.545084 4.298337 31 H 4.265872 4.014628 4.109795 5.176577 5.970776 32 O 3.191475 2.924467 3.983610 4.892167 4.958756 33 H 5.218299 5.108179 5.809280 6.443167 6.418890 34 H 4.897424 5.398624 5.915240 6.771503 7.101679 35 H 5.769114 4.893380 5.159671 5.719004 5.964245 21 22 23 24 25 21 C 0.000000 22 C 1.387564 0.000000 23 H 2.146007 1.081929 0.000000 24 H 1.082477 2.142179 2.469097 0.000000 25 H 2.146889 3.386394 4.281692 2.476014 0.000000 26 H 3.398253 3.872780 4.954688 4.293087 2.476291 27 H 3.879616 3.421158 4.317381 4.961858 4.276014 28 H 5.123980 4.158113 4.662213 6.142198 6.088996 29 H 5.747470 4.526033 4.635887 6.622758 7.147162 30 H 4.374870 3.745606 4.320858 5.276738 5.175900 31 H 5.900802 5.030684 5.363337 6.766944 6.887348 32 O 4.161774 3.076040 2.817964 4.687677 5.917943 33 H 5.782706 5.119374 4.926594 6.103642 7.161655 34 H 6.669625 5.848443 5.801858 7.217058 7.931948 35 H 5.718579 5.218093 5.393668 6.242301 6.656191 26 27 28 29 30 26 H 0.000000 27 H 2.451990 0.000000 28 H 4.521350 2.098705 0.000000 29 H 5.992860 3.675449 1.748856 0.000000 30 H 4.053384 2.613194 2.421239 3.047466 0.000000 31 H 5.645791 3.788165 2.525973 2.401360 1.731274 32 O 5.826153 4.438980 3.772498 3.077865 2.910077 33 H 7.215198 6.196274 5.572618 4.880481 3.852882 34 H 7.417344 5.987353 4.923888 4.120461 3.491999 35 H 6.281785 5.363135 4.926144 4.699814 2.798577 31 32 33 34 35 31 H 0.000000 32 O 3.209567 0.000000 33 H 3.798675 2.548809 0.000000 34 H 2.684326 3.055699 1.781330 0.000000 35 H 2.861311 3.149055 1.792857 1.754158 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.438721 -3.319350 -1.004880 2 6 0 -1.499418 -2.273843 -0.471995 3 6 0 -1.603818 -1.907974 0.994349 4 6 0 -0.318442 -1.251474 1.515815 5 6 0 0.208630 -0.172198 0.627788 6 6 0 1.575485 -0.033222 0.257041 7 6 0 2.500890 -1.116955 0.201592 8 6 0 3.835306 -0.901606 -0.049395 9 6 0 4.307113 0.394285 -0.280291 10 6 0 3.432080 1.477425 -0.245937 11 6 0 2.094612 1.273545 0.022731 12 1 0 1.444583 2.129138 0.130761 13 1 0 3.802628 2.480892 -0.410444 14 1 0 5.357494 0.555872 -0.491271 15 1 0 4.518506 -1.739676 -0.093926 16 1 0 2.134064 -2.125732 0.257200 17 6 0 -0.762875 0.853912 0.273535 18 6 0 -1.678140 1.323645 1.244107 19 6 0 -2.589119 2.309839 0.912959 20 6 0 -2.652013 2.797005 -0.394277 21 6 0 -1.776875 2.320861 -1.365207 22 6 0 -0.814762 1.379062 -1.029515 23 1 0 -0.136881 1.001462 -1.783482 24 1 0 -1.838843 2.687174 -2.381933 25 1 0 -3.383693 3.552836 -0.651410 26 1 0 -3.252482 2.705495 1.671694 27 1 0 -1.633238 0.962803 2.266111 28 1 0 -0.522978 -0.803017 2.497992 29 1 0 0.428435 -2.023679 1.683562 30 1 0 -2.455183 -1.227665 1.102048 31 1 0 -1.855111 -2.764452 1.626939 32 8 0 -0.690021 -1.691478 -1.164586 33 1 0 -2.354103 -3.387521 -2.086917 34 1 0 -2.184051 -4.287324 -0.558985 35 1 0 -3.468582 -3.102540 -0.711760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5389101 0.3594767 0.2563446 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1250.8531311131 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.05D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.47D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999752 -0.013211 -0.011516 0.013716 Ang= -2.55 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) = -733.229880916 A.U. after 16 cycles NFock= 16 Conv=0.25D-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 -0.001369919 -0.000685489 0.001598727 2 6 0.000478942 0.001726987 -0.003698578 3 6 0.001062317 0.009380695 -0.003971256 4 6 -0.008846064 -0.002826825 0.001733296 5 6 0.009465597 -0.005783136 -0.008588818 6 6 -0.004699006 0.000654240 0.012518744 7 6 0.008551374 -0.000471542 -0.005572672 8 6 -0.000252911 -0.001962620 0.002223564 9 6 0.000376868 0.000257167 -0.000054909 10 6 -0.002254261 -0.000063017 0.001626338 11 6 0.000398481 0.001465478 -0.004471797 12 1 0.000518103 -0.000933695 -0.000527069 13 1 0.000113776 0.000272762 0.000032231 14 1 -0.000122984 0.000471861 -0.000118269 15 1 -0.000162804 -0.000655968 -0.000272085 16 1 -0.003469846 0.003533434 -0.004168542 17 6 0.003034972 0.006744217 0.004426931 18 6 0.000583631 -0.003534591 0.001885116 19 6 0.000982095 -0.000431442 -0.000357316 20 6 0.000654419 0.001266545 -0.000566516 21 6 -0.002000875 0.000560749 0.001338151 22 6 0.002944903 -0.000293832 0.000658365 23 1 -0.000215154 0.000050310 -0.000865339 24 1 0.000145629 0.000041592 0.000235958 25 1 0.000075294 0.000003785 -0.000215692 26 1 0.000116872 -0.000260700 -0.000343953 27 1 0.000822566 -0.001759827 0.000561186 28 1 -0.001363543 -0.001441539 0.000531349 29 1 -0.001235736 0.001419068 0.003278527 30 1 -0.000086899 -0.002637408 -0.000536946 31 1 -0.001441507 -0.003281068 0.000028699 32 8 -0.004380827 -0.000315746 0.001600571 33 1 0.000454666 -0.000186562 -0.000541960 34 1 0.000519825 -0.000249194 0.000377534 35 1 0.000602007 -0.000074691 0.000216431 ------------------------------------------------------------------- Cartesian Forces: Max 0.012518744 RMS 0.003018023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021480931 RMS 0.003062225 Search for a local minimum. Step number 32 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 31 DE= 1.68D-03 DEPred=-6.71D-04 R=-2.50D+00 Trust test=-2.50D+00 RLast= 8.03D-01 DXMaxT set to 7.72D-01 ITU= -1 1 1 1 0 0 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 1 ITU= 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00418 0.00614 0.01266 0.01473 Eigenvalues --- 0.01653 0.01668 0.01839 0.01951 0.02011 Eigenvalues --- 0.02027 0.02103 0.02147 0.02193 0.02204 Eigenvalues --- 0.02232 0.02237 0.02256 0.02258 0.02289 Eigenvalues --- 0.02292 0.02322 0.02611 0.02933 0.03596 Eigenvalues --- 0.03779 0.03974 0.04991 0.05482 0.06101 Eigenvalues --- 0.07195 0.07478 0.09024 0.09824 0.13066 Eigenvalues --- 0.15075 0.15616 0.15831 0.15954 0.15973 Eigenvalues --- 0.15994 0.16000 0.16002 0.16003 0.16019 Eigenvalues --- 0.16039 0.16052 0.16133 0.16402 0.20553 Eigenvalues --- 0.21737 0.21997 0.22022 0.22246 0.22544 Eigenvalues --- 0.23553 0.23802 0.24791 0.25009 0.25910 Eigenvalues --- 0.27118 0.29501 0.29838 0.30744 0.31020 Eigenvalues --- 0.32297 0.33604 0.34347 0.34364 0.34390 Eigenvalues --- 0.34554 0.34849 0.35086 0.35305 0.35577 Eigenvalues --- 0.35580 0.35599 0.35611 0.35673 0.35678 Eigenvalues --- 0.36099 0.37174 0.38066 0.39381 0.39939 Eigenvalues --- 0.40448 0.42360 0.43312 0.44854 0.45158 Eigenvalues --- 0.45668 0.46632 0.47533 0.48164 0.49315 Eigenvalues --- 0.50016 0.99868 1.82437 6.33513 RFO step: Lambda=-1.04665925D-03 EMin= 8.15028872D-05 Quartic linear search produced a step of -0.65891. Iteration 1 RMS(Cart)= 0.16555649 RMS(Int)= 0.01019918 Iteration 2 RMS(Cart)= 0.01922550 RMS(Int)= 0.00021245 Iteration 3 RMS(Cart)= 0.00030202 RMS(Int)= 0.00009695 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84047 -0.00097 0.00250 -0.00528 -0.00278 2.83769 R2 2.05504 0.00009 0.00055 -0.00117 -0.00061 2.05442 R3 2.07065 -0.00067 -0.00042 0.00197 0.00155 2.07220 R4 2.06451 0.00024 -0.00062 0.00064 0.00002 2.06453 R5 2.86275 0.00061 0.00317 0.01170 0.01487 2.87762 R6 2.29425 0.00131 -0.00118 -0.00039 -0.00157 2.29268 R7 2.90004 0.00254 0.00502 -0.01217 -0.00715 2.89289 R8 2.06944 -0.00015 -0.00093 -0.00007 -0.00099 2.06845 R9 2.06739 -0.00093 0.00049 0.00000 0.00049 2.06788 R10 2.82274 0.00665 0.00237 0.00678 0.00915 2.83190 R11 2.07665 -0.00189 -0.00155 0.00615 0.00460 2.08125 R12 2.05474 0.00200 -0.00009 -0.00281 -0.00290 2.05184 R13 2.68917 0.00098 0.00117 0.01061 0.01178 2.70095 R14 2.75292 0.00520 -0.00606 -0.00275 -0.00880 2.74412 R15 2.69505 -0.00619 -0.00230 0.00376 0.00150 2.69655 R16 2.69379 -0.00371 -0.00035 -0.00358 -0.00394 2.68986 R17 2.59797 0.00196 0.00211 -0.00092 0.00122 2.59919 R18 2.03116 0.00534 0.00321 -0.00602 -0.00281 2.02834 R19 2.64241 0.00017 -0.00078 0.00003 -0.00075 2.64166 R20 2.04502 0.00017 0.00013 -0.00043 -0.00030 2.04471 R21 2.63212 0.00018 0.00198 -0.00459 -0.00264 2.62948 R22 2.04748 -0.00012 0.00001 0.00011 0.00011 2.04759 R23 2.60657 0.00229 -0.00018 -0.00013 -0.00034 2.60623 R24 2.04520 0.00007 0.00008 -0.00029 -0.00021 2.04499 R25 2.04077 0.00045 0.00125 -0.00882 -0.00758 2.03319 R26 2.67272 -0.00182 0.00124 -0.00130 -0.00007 2.67266 R27 2.65667 0.00101 0.00456 -0.00215 0.00241 2.65908 R28 2.61310 0.00091 -0.00128 0.00050 -0.00079 2.61231 R29 2.04991 -0.00201 -0.00053 -0.00549 -0.00602 2.04389 R30 2.63896 -0.00178 0.00055 -0.00159 -0.00104 2.63792 R31 2.04604 0.00002 -0.00009 -0.00003 -0.00012 2.04591 R32 2.62888 0.00024 0.00061 -0.00050 0.00012 2.62900 R33 2.04646 0.00011 0.00010 0.00013 0.00023 2.04668 R34 2.62212 -0.00127 -0.00151 -0.00182 -0.00333 2.61879 R35 2.04559 0.00006 0.00005 -0.00056 -0.00051 2.04508 R36 2.04455 -0.00024 0.00073 -0.00985 -0.00912 2.03543 A1 1.92594 0.00073 -0.00254 0.00593 0.00340 1.92934 A2 1.90176 -0.00004 -0.00244 0.00300 0.00057 1.90233 A3 1.93470 -0.00082 0.00747 -0.01351 -0.00603 1.92867 A4 1.90862 0.00003 -0.00556 0.00738 0.00184 1.91047 A5 1.93131 -0.00035 -0.00098 0.00483 0.00385 1.93516 A6 1.86004 0.00045 0.00396 -0.00783 -0.00386 1.85617 A7 2.05791 0.00198 -0.00569 -0.00052 -0.00620 2.05172 A8 2.15079 -0.00178 -0.00504 0.00951 0.00449 2.15527 A9 2.07405 -0.00017 0.01101 -0.00998 0.00104 2.07509 A10 1.95465 -0.00471 0.01128 -0.03010 -0.01875 1.93590 A11 1.87424 0.00200 0.00536 -0.00992 -0.00443 1.86981 A12 1.96757 -0.00269 -0.02256 0.02399 0.00147 1.96905 A13 1.93049 0.00141 0.00515 -0.00170 0.00347 1.93396 A14 1.90796 0.00437 -0.00139 0.01453 0.01307 1.92104 A15 1.82441 -0.00005 0.00157 0.00500 0.00648 1.83090 A16 1.98518 0.00822 0.00676 0.03801 0.04478 2.02996 A17 1.89904 0.00041 -0.00451 0.01427 0.00987 1.90891 A18 1.90069 -0.00240 0.00532 -0.01211 -0.00651 1.89418 A19 1.87776 -0.00439 -0.00740 -0.01705 -0.02500 1.85276 A20 1.94173 -0.00258 0.00026 -0.02215 -0.02199 1.91974 A21 1.85437 0.00029 -0.00144 -0.00269 -0.00448 1.84988 A22 2.17047 -0.02015 -0.01337 -0.01352 -0.02682 2.14365 A23 2.00224 0.02148 0.01156 0.02487 0.03646 2.03870 A24 2.10413 -0.00149 0.00333 -0.01364 -0.01026 2.09387 A25 2.16419 -0.01161 -0.01286 0.01879 0.00587 2.17006 A26 2.07390 0.00653 0.00741 -0.01355 -0.00621 2.06768 A27 2.04194 0.00510 0.00623 -0.00755 -0.00124 2.04070 A28 2.11518 -0.00178 -0.00373 0.00191 -0.00191 2.11327 A29 2.08257 0.00085 -0.00095 0.00939 0.00815 2.09072 A30 2.08027 0.00101 0.00457 -0.00741 -0.00315 2.07712 A31 2.09766 -0.00044 -0.00009 0.00192 0.00195 2.09960 A32 2.09322 -0.00000 -0.00033 -0.00288 -0.00326 2.08996 A33 2.09197 0.00045 0.00053 0.00099 0.00146 2.09344 A34 2.09976 0.00006 0.00159 -0.00297 -0.00135 2.09841 A35 2.09148 -0.00021 -0.00073 0.00271 0.00196 2.09344 A36 2.09193 0.00015 -0.00085 0.00027 -0.00060 2.09133 A37 2.09326 -0.00026 -0.00018 -0.00013 -0.00033 2.09293 A38 2.09691 0.00024 -0.00025 0.00079 0.00054 2.09745 A39 2.09283 0.00003 0.00046 -0.00080 -0.00035 2.09248 A40 2.11839 -0.00267 -0.00372 0.00641 0.00271 2.12110 A41 2.08361 0.00098 0.00111 -0.00230 -0.00120 2.08241 A42 2.07833 0.00171 0.00258 -0.00403 -0.00146 2.07687 A43 2.09280 0.00592 0.00515 0.00153 0.00670 2.09950 A44 2.10961 -0.00278 -0.00108 -0.00324 -0.00431 2.10530 A45 2.08072 -0.00314 -0.00418 0.00172 -0.00246 2.07825 A46 2.09307 0.00238 0.00281 -0.00099 0.00180 2.09488 A47 2.10513 -0.00102 -0.00186 0.00092 -0.00095 2.10418 A48 2.08304 -0.00134 -0.00092 0.00054 -0.00038 2.08265 A49 2.09745 -0.00020 -0.00021 -0.00027 -0.00049 2.09696 A50 2.09028 0.00035 0.00051 0.00036 0.00087 2.09116 A51 2.09545 -0.00015 -0.00030 -0.00011 -0.00041 2.09504 A52 2.10087 -0.00109 -0.00019 0.00053 0.00034 2.10121 A53 2.08999 0.00045 0.00015 -0.00100 -0.00085 2.08914 A54 2.09232 0.00064 0.00004 0.00047 0.00052 2.09284 A55 2.09399 0.00048 0.00001 0.00023 0.00022 2.09421 A56 2.09868 -0.00030 -0.00041 0.00084 0.00042 2.09910 A57 2.09049 -0.00018 0.00041 -0.00102 -0.00062 2.08987 A58 2.09829 0.00160 0.00205 -0.00060 0.00144 2.09973 A59 2.08566 -0.00103 -0.00046 0.00272 0.00226 2.08793 A60 2.09755 -0.00057 -0.00171 -0.00197 -0.00367 2.09388 D1 3.00516 0.00022 -0.06436 0.13521 0.07091 3.07607 D2 -0.10458 -0.00103 -0.08187 0.17208 0.09016 -0.01442 D3 -1.18223 0.00068 -0.07420 0.14980 0.07563 -1.10660 D4 1.99121 -0.00057 -0.09172 0.18666 0.09489 2.08610 D5 0.85935 0.00073 -0.06649 0.13425 0.06781 0.92716 D6 -2.25039 -0.00053 -0.08400 0.17111 0.08707 -2.16333 D7 2.77910 0.00104 0.08072 -0.07558 0.00521 2.78430 D8 -1.38146 0.00123 0.09810 -0.10286 -0.00470 -1.38616 D9 0.61866 0.00094 0.09118 -0.08995 0.00125 0.61991 D10 -0.39291 0.00221 0.09739 -0.11043 -0.01306 -0.40597 D11 1.72972 0.00240 0.11478 -0.13770 -0.02297 1.70676 D12 -2.55334 0.00211 0.10785 -0.12479 -0.01702 -2.57036 D13 0.82481 0.00311 0.15385 0.06351 0.21722 1.04202 D14 2.91749 0.00313 0.14562 0.07645 0.22224 3.13973 D15 -1.35149 0.00241 0.14432 0.07444 0.21869 -1.13280 D16 -1.26518 0.00274 0.13560 0.09721 0.23275 -1.03243 D17 0.82751 0.00276 0.12738 0.11016 0.23777 1.06528 D18 2.84171 0.00204 0.12608 0.10814 0.23423 3.07594 D19 3.01830 -0.00050 0.13162 0.08380 0.21526 -3.04963 D20 -1.17220 -0.00048 0.12340 0.09675 0.22028 -0.95192 D21 0.84201 -0.00120 0.12210 0.09473 0.21674 1.05874 D22 -2.34910 0.00268 0.03724 -0.01987 0.01732 -2.33178 D23 0.91315 0.00405 0.02093 0.00251 0.02339 0.93654 D24 1.82940 0.00007 0.04388 -0.04983 -0.00560 1.82380 D25 -1.19153 0.00143 0.02757 -0.02745 0.00047 -1.19106 D26 -0.19500 0.00370 0.04977 -0.02456 0.02490 -0.17009 D27 3.06725 0.00506 0.03346 -0.00219 0.03097 3.09823 D28 0.46228 -0.00047 0.01004 -0.01415 -0.00422 0.45806 D29 -2.59132 -0.00104 -0.00255 0.01843 0.01571 -2.57561 D30 -2.80662 -0.00053 0.02761 -0.03527 -0.00749 -2.81412 D31 0.42296 -0.00110 0.01501 -0.00269 0.01243 0.43540 D32 0.69480 -0.00173 -0.03570 -0.04918 -0.08503 0.60977 D33 -2.43566 -0.00238 -0.02806 -0.05058 -0.07880 -2.51446 D34 -2.33115 0.00108 -0.05032 -0.02760 -0.07776 -2.40891 D35 0.82158 0.00043 -0.04267 -0.02900 -0.07153 0.75005 D36 -3.04038 -0.00132 -0.02519 0.05128 0.02609 -3.01429 D37 0.21107 -0.00215 -0.02435 0.01049 -0.01397 0.19710 D38 0.01470 -0.00067 -0.01274 0.01894 0.00621 0.02090 D39 -3.01704 -0.00151 -0.01191 -0.02185 -0.03385 -3.05089 D40 3.06029 -0.00023 0.01089 -0.02877 -0.01798 3.04230 D41 0.00045 -0.00054 0.01126 -0.02975 -0.01856 -0.01811 D42 0.00055 0.00009 -0.00007 0.00018 0.00008 0.00064 D43 -3.05928 -0.00021 0.00031 -0.00081 -0.00049 -3.05978 D44 -0.02015 0.00084 0.01579 -0.02196 -0.00614 -0.02629 D45 -3.13401 0.00027 0.01029 -0.02350 -0.01314 3.13604 D46 3.01173 0.00166 0.01461 0.01982 0.03431 3.04604 D47 -0.10213 0.00109 0.00911 0.01828 0.02731 -0.07482 D48 0.01015 -0.00038 -0.00584 0.00543 -0.00039 0.00976 D49 -3.12665 -0.00059 -0.00896 0.00209 -0.00686 -3.13351 D50 3.12403 0.00018 -0.00035 0.00691 0.00655 3.13058 D51 -0.01277 -0.00003 -0.00348 0.00356 0.00008 -0.01269 D52 0.00499 -0.00018 -0.00689 0.01352 0.00666 0.01165 D53 3.12568 -0.00004 -0.00534 0.00558 0.00024 3.12593 D54 -3.14140 0.00002 -0.00376 0.01687 0.01313 -3.12827 D55 -0.02070 0.00017 -0.00221 0.00893 0.00671 -0.01399 D56 -0.01018 0.00031 0.00969 -0.01613 -0.00646 -0.01664 D57 3.04989 0.00058 0.00925 -0.01507 -0.00587 3.04402 D58 -3.13093 0.00017 0.00815 -0.00823 -0.00007 -3.13099 D59 -0.07085 0.00044 0.00771 -0.00717 0.00052 -0.07033 D60 3.12714 -0.00023 0.00384 0.00993 0.01378 3.14092 D61 0.05304 -0.00042 0.00325 0.00175 0.00500 0.05804 D62 -0.02540 0.00041 -0.00364 0.01127 0.00763 -0.01777 D63 -3.09951 0.00022 -0.00423 0.00309 -0.00115 -3.10065 D64 3.10083 0.00074 0.00077 -0.00083 -0.00006 3.10076 D65 0.02134 0.00077 0.00309 -0.00362 -0.00053 0.02081 D66 -0.02971 0.00004 0.00824 -0.00222 0.00603 -0.02367 D67 -3.10919 0.00007 0.01056 -0.00500 0.00557 -3.10363 D68 0.05483 -0.00049 -0.00249 -0.01051 -0.01301 0.04183 D69 -3.08395 -0.00038 -0.00322 -0.00370 -0.00693 -3.09088 D70 3.12980 -0.00029 -0.00194 -0.00242 -0.00436 3.12543 D71 -0.00898 -0.00018 -0.00267 0.00439 0.00172 -0.00727 D72 -0.02958 0.00019 0.00416 0.00061 0.00476 -0.02482 D73 3.11671 0.00015 0.00158 -0.00031 0.00127 3.11798 D74 3.10919 0.00007 0.00489 -0.00622 -0.00134 3.10786 D75 -0.02770 0.00004 0.00231 -0.00713 -0.00482 -0.03252 D76 -0.02584 0.00035 0.00055 0.00848 0.00904 -0.01681 D77 3.12279 0.00008 -0.00225 -0.00054 -0.00279 3.12000 D78 3.11105 0.00039 0.00313 0.00939 0.01253 3.12357 D79 -0.02350 0.00012 0.00033 0.00037 0.00070 -0.02281 D80 0.05520 -0.00039 -0.00675 -0.00759 -0.01432 0.04087 D81 3.13426 -0.00043 -0.00904 -0.00462 -0.01365 3.12061 D82 -3.09340 -0.00012 -0.00396 0.00140 -0.00255 -3.09596 D83 -0.01434 -0.00016 -0.00624 0.00437 -0.00187 -0.01622 Item Value Threshold Converged? Maximum Force 0.021481 0.000450 NO RMS Force 0.003062 0.000300 NO Maximum Displacement 0.998023 0.001800 NO RMS Displacement 0.178918 0.001200 NO Predicted change in Energy=-1.909600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399179 -1.274484 0.726222 2 6 0 0.782403 -0.732769 2.073295 3 6 0 1.362933 0.673950 2.127695 4 6 0 1.230257 1.266035 3.533164 5 6 0 1.909647 0.514424 4.637354 6 6 0 1.271819 0.222835 5.882742 7 6 0 -0.139465 0.101508 6.055232 8 6 0 -0.692815 -0.033372 7.307200 9 6 0 0.126620 -0.085622 8.438543 10 6 0 1.508594 0.010157 8.307631 11 6 0 2.071721 0.171003 7.058995 12 1 0 3.132394 0.334397 6.982331 13 1 0 2.141202 -0.015817 9.185243 14 1 0 -0.314967 -0.199520 9.421438 15 1 0 -1.766234 -0.118562 7.413377 16 1 0 -0.779382 0.050345 5.195013 17 6 0 3.321122 0.223238 4.459552 18 6 0 4.161662 1.146015 3.794537 19 6 0 5.504719 0.863598 3.629003 20 6 0 6.025061 -0.353416 4.072552 21 6 0 5.205086 -1.278855 4.710249 22 6 0 3.867784 -0.986501 4.926126 23 1 0 3.228718 -1.710961 5.402467 24 1 0 5.605977 -2.230006 5.035477 25 1 0 7.073822 -0.576285 3.919443 26 1 0 6.154440 1.592608 3.161518 27 1 0 3.775540 2.099169 3.459545 28 1 0 1.658794 2.280534 3.544158 29 1 0 0.174944 1.384642 3.759390 30 1 0 2.414943 0.600175 1.834565 31 1 0 0.912487 1.347653 1.392394 32 8 0 0.700830 -1.373410 3.100360 33 1 0 0.061607 -2.304404 0.811159 34 1 0 -0.407249 -0.658825 0.310183 35 1 0 1.237028 -1.195602 0.029552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501639 0.000000 3 C 2.586376 1.522772 0.000000 4 C 3.876061 2.515354 1.530853 0.000000 5 C 4.558361 3.066035 2.573468 1.498574 0.000000 6 C 5.439959 3.957852 3.783145 2.571091 1.429280 7 C 5.530084 4.171532 4.243870 3.097270 2.525814 8 C 6.785431 5.482625 5.617266 4.430577 3.768417 9 C 7.808173 6.431580 6.475509 5.206509 4.241259 10 C 7.769096 6.320303 6.217190 4.944718 3.726400 11 C 6.707521 5.228417 5.007300 3.786639 2.451234 12 H 7.014119 5.546164 5.178203 4.047571 2.650743 13 H 8.727767 7.275999 7.133756 5.866768 4.584546 14 H 8.790468 7.448743 7.535050 6.261576 5.324104 15 H 7.123427 5.948889 6.193400 5.094322 4.649632 16 H 4.807729 3.577367 3.792998 2.877202 2.785180 17 C 4.971788 3.612930 3.078182 2.513431 1.452124 18 C 5.424910 4.232245 3.291519 2.945481 2.486125 19 C 6.250125 5.221962 4.409567 4.294434 3.750098 20 C 6.610358 5.623735 5.154938 5.089568 4.243675 21 C 6.242533 5.178017 5.024457 4.864284 3.752477 22 C 5.454663 4.209822 4.106409 3.737754 2.484042 23 H 5.483071 4.245551 4.460167 4.043593 2.697719 24 H 6.825939 5.855178 5.906910 5.798807 4.620958 25 H 7.432025 6.558559 6.114549 6.139267 5.326701 26 H 6.875602 5.954023 4.987110 4.948975 4.621563 27 H 5.500218 4.347462 3.102538 2.679178 2.716654 28 H 4.708030 3.465761 2.162178 1.101351 2.092164 29 H 4.039968 2.774050 2.139820 1.085786 2.130092 30 H 2.967502 2.121065 1.094574 2.175337 2.849264 31 H 2.753701 2.192875 1.094277 2.165764 3.495477 32 O 2.395268 1.213234 2.361386 2.726588 2.717997 33 H 1.087154 2.140693 3.506752 4.639297 5.099099 34 H 1.096563 2.128216 2.865865 4.095622 5.046676 35 H 1.092503 2.144244 2.813055 4.281938 4.960690 6 7 8 9 10 6 C 0.000000 7 C 1.426952 0.000000 8 C 2.440186 1.375432 0.000000 9 C 2.817577 2.405409 1.397905 0.000000 10 C 2.445686 2.792444 2.418462 1.391461 0.000000 11 C 1.423411 2.429344 2.783169 2.398421 1.379157 12 H 2.164090 3.408638 3.856555 3.366251 2.120914 13 H 3.423346 3.874555 3.399854 2.149645 1.082160 14 H 3.901107 3.384193 2.154153 1.083538 2.147069 15 H 3.418941 2.130579 1.082016 2.152892 3.397169 16 H 2.170287 1.073354 2.115618 3.370432 3.863268 17 C 2.495018 3.812699 4.928147 5.112006 4.258917 18 C 3.682941 4.970053 6.107020 6.274176 5.356954 19 C 4.838116 6.190653 7.262446 7.277132 6.211839 20 C 5.118805 6.491483 7.462923 7.343378 6.202141 21 C 4.370401 5.681426 6.563582 6.412082 5.316649 22 C 3.019378 4.303102 5.232306 5.210083 4.241896 23 H 2.792792 3.880181 4.671267 4.634922 3.789598 24 H 5.051654 6.283785 7.047034 6.797249 5.702093 25 H 6.177085 7.553311 8.490718 8.302206 7.111390 26 H 5.755114 7.085915 8.167949 8.185235 7.111295 27 H 3.957415 5.104459 6.270437 6.548156 5.745168 28 H 3.138925 3.779865 5.004469 5.648119 5.279000 29 H 2.657358 2.648806 3.918000 4.904945 4.935010 30 H 4.223371 4.958598 6.325288 7.022768 6.562787 31 H 4.643012 4.939790 6.282447 7.233261 7.068574 32 O 3.258171 3.407749 4.629844 5.521261 5.448157 33 H 5.794178 5.773139 6.922809 7.943815 7.977973 34 H 5.886426 5.801328 7.030717 8.166016 8.250889 35 H 6.022707 6.315540 7.618348 8.554308 8.369838 11 12 13 14 15 11 C 0.000000 12 H 1.075920 0.000000 13 H 2.135570 2.440888 0.000000 14 H 3.378565 4.256596 2.474328 0.000000 15 H 3.865143 4.938373 4.291633 2.478918 0.000000 16 H 3.408485 4.310126 4.945313 4.259200 2.433834 17 C 2.884586 2.532270 4.876630 6.166051 5.892631 18 C 3.996897 3.446759 5.872974 7.315236 7.059399 19 C 4.902042 4.141593 6.554268 8.279569 8.255476 20 C 4.982244 4.160219 6.429459 8.296398 8.480598 21 C 4.175724 3.472893 5.568503 7.336978 7.566537 22 C 3.019071 2.552166 4.697169 6.190523 6.219477 23 H 2.761253 2.586259 4.285510 5.567251 5.615073 24 H 4.727625 4.060174 5.841905 7.643108 8.028829 25 H 5.952835 5.074000 7.236955 9.219984 9.516495 26 H 5.820643 5.031349 7.414741 9.178864 9.151147 27 H 4.424575 3.992253 6.318849 7.586856 7.159775 28 H 4.120037 4.216632 6.109647 6.677486 5.697134 29 H 3.994756 4.498542 5.938631 5.899862 4.402206 30 H 5.253252 5.204313 7.381521 8.102627 7.008707 31 H 5.902431 6.099350 8.006078 8.268369 6.751116 32 O 4.464902 4.888641 6.398714 6.508909 5.124761 33 H 7.014531 7.380810 8.926792 8.871823 7.190841 34 H 7.237428 7.617948 9.256066 9.123291 7.252179 35 H 7.209534 7.367119 9.275565 9.571227 8.043660 16 17 18 19 20 16 H 0.000000 17 C 4.169524 0.000000 18 C 5.251261 1.414309 0.000000 19 C 6.527150 2.422389 1.382376 0.000000 20 C 6.908211 2.791699 2.407870 1.395928 0.000000 21 C 6.149440 2.422489 2.794147 2.418467 1.391206 22 C 4.769015 1.407124 2.431971 2.790153 2.404834 23 H 4.382933 2.153777 3.408539 3.867003 3.380996 24 H 6.782201 3.401567 3.876016 3.399826 2.150453 25 H 7.980761 3.874753 3.385645 2.149350 1.083057 26 H 7.388610 3.404079 2.138065 1.082652 2.152610 27 H 5.287423 2.173851 1.081579 2.131997 3.383976 28 H 3.693747 2.798884 2.759379 4.099518 5.126517 29 H 2.179931 3.426007 3.994008 5.356770 6.110874 30 H 4.668900 2.802463 2.681504 3.582753 4.353260 31 H 4.359510 4.058730 4.045750 5.130821 6.017914 32 O 2.933544 3.355983 4.336675 5.325506 5.507538 33 H 5.046808 5.506740 6.133220 6.899561 7.071479 34 H 4.950047 5.647659 6.022717 6.948647 7.458103 35 H 5.683333 5.097200 5.311475 5.950591 6.323004 21 22 23 24 25 21 C 0.000000 22 C 1.385803 0.000000 23 H 2.138202 1.077102 0.000000 24 H 1.082208 2.139994 2.460782 0.000000 25 H 2.147360 3.385316 4.274538 2.476872 0.000000 26 H 3.397814 3.872265 4.949270 4.292425 2.474634 27 H 3.875424 3.417708 4.311735 4.957401 4.271794 28 H 5.158024 4.178875 4.674400 6.176509 6.133905 29 H 5.770673 4.540997 4.648440 6.647570 7.173936 30 H 4.425518 3.766436 4.328222 5.332772 5.237932 31 H 6.027695 5.164234 5.549841 6.935456 6.931779 32 O 4.784245 3.675965 3.435674 5.342181 6.474668 33 H 6.535290 5.758194 5.609178 6.970684 7.862504 34 H 7.158444 6.300016 6.344967 7.807426 8.306623 35 H 6.136883 5.562466 5.753315 6.724358 7.041517 26 27 28 29 30 26 H 0.000000 27 H 2.450427 0.000000 28 H 4.564044 2.126186 0.000000 29 H 6.012909 3.683035 1.746642 0.000000 30 H 4.090179 2.595914 2.513579 3.055803 0.000000 31 H 5.537858 3.610396 2.461165 2.479517 1.735400 32 O 6.208290 4.652060 3.803415 2.884048 2.904386 33 H 7.604834 6.340244 5.571530 4.723766 3.875838 34 H 7.500322 5.917832 4.833939 4.051140 3.445807 35 H 6.462527 5.391141 4.961236 4.658044 2.805417 31 32 33 34 35 31 H 0.000000 32 O 3.219647 0.000000 33 H 3.794647 2.552605 0.000000 34 H 2.634167 3.086026 1.782900 0.000000 35 H 2.903586 3.122336 1.794983 1.752293 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.452962 -3.566612 -0.878257 2 6 0 -1.490373 -2.499040 -0.443937 3 6 0 -1.703508 -1.874302 0.928328 4 6 0 -0.419100 -1.211269 1.432503 5 6 0 0.140161 -0.112961 0.580052 6 6 0 1.524983 -0.027447 0.236835 7 6 0 2.407902 -1.146384 0.168803 8 6 0 3.759036 -0.974161 -0.022479 9 6 0 4.290332 0.308470 -0.185945 10 6 0 3.457343 1.422291 -0.144769 11 6 0 2.104748 1.262015 0.071732 12 1 0 1.488559 2.135858 0.191371 13 1 0 3.871547 2.415733 -0.256926 14 1 0 5.354580 0.437003 -0.343771 15 1 0 4.409522 -1.837744 -0.065516 16 1 0 2.009862 -2.142609 0.203260 17 6 0 -0.760571 0.973232 0.237225 18 6 0 -1.737667 1.408707 1.162382 19 6 0 -2.591805 2.443761 0.830605 20 6 0 -2.526162 3.028479 -0.435258 21 6 0 -1.583179 2.596057 -1.362215 22 6 0 -0.688906 1.592863 -1.024092 23 1 0 0.028345 1.244842 -1.748372 24 1 0 -1.547076 3.036959 -2.349878 25 1 0 -3.213503 3.824127 -0.695102 26 1 0 -3.306962 2.805791 1.558354 27 1 0 -1.789758 0.975419 2.152009 28 1 0 -0.602011 -0.767046 2.423555 29 1 0 0.330557 -1.981993 1.583925 30 1 0 -2.506928 -1.137984 0.826126 31 1 0 -2.071426 -2.591356 1.668540 32 8 0 -0.594166 -2.079855 -1.146100 33 1 0 -2.236615 -3.884612 -1.895102 34 1 0 -2.364414 -4.424177 -0.200621 35 1 0 -3.482570 -3.211578 -0.792112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4880372 0.3710356 0.2452188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1238.7989749219 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.00D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 4.62D-07 NBFU= 586 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.005643 -0.000589 0.023708 Ang= -2.79 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999864 0.007791 0.010746 0.009813 Ang= 1.89 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) = -733.231249727 A.U. after 14 cycles NFock= 14 Conv=0.52D-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 -0.004416747 0.001483927 0.000691154 2 6 0.004955164 0.001339878 -0.002153169 3 6 0.003219822 0.003464150 -0.001431466 4 6 -0.005382416 0.000662228 0.005105746 5 6 0.003926411 -0.003221394 -0.003861365 6 6 -0.003919532 0.001315291 0.007690227 7 6 0.008130650 0.002065426 -0.003626572 8 6 -0.000277178 -0.001784728 0.001059039 9 6 -0.000176775 -0.000094508 0.000404424 10 6 -0.001295651 0.000009592 0.001703511 11 6 -0.001050000 0.000354159 -0.002136256 12 1 0.002857308 0.000041127 -0.000038750 13 1 0.000147120 0.000402138 0.000120224 14 1 -0.000262152 0.000228707 -0.000252258 15 1 -0.000223090 -0.000783007 -0.000062436 16 1 -0.002896364 0.001408817 -0.005314744 17 6 -0.003147354 0.004682823 -0.000400646 18 6 0.002338190 -0.003976642 0.000295062 19 6 -0.000357438 0.001256957 0.000235062 20 6 0.000874670 -0.000013032 -0.000128935 21 6 -0.000848514 -0.000303544 0.000207336 22 6 0.003919251 0.000120608 -0.001538803 23 1 -0.002270630 -0.002300919 0.000604782 24 1 0.000328956 -0.000009084 0.000284544 25 1 0.000049035 -0.000063665 -0.000008101 26 1 0.000063279 -0.000232390 -0.000330492 27 1 0.000057017 0.000003516 0.000085671 28 1 -0.001374546 -0.001972824 -0.000897561 29 1 -0.001912121 0.002253247 0.002495738 30 1 -0.000043840 -0.001722564 -0.000977466 31 1 -0.002179469 -0.002586328 0.001099299 32 8 -0.001392783 0.000302729 0.001301213 33 1 0.001028668 -0.000586116 -0.000515084 34 1 0.000707929 -0.001067077 0.000165379 35 1 0.000823132 -0.000677497 0.000125694 ------------------------------------------------------------------- Cartesian Forces: Max 0.008130650 RMS 0.002243197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015114233 RMS 0.002324623 Search for a local minimum. Step number 33 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 31 DE= 3.09D-04 DEPred=-1.91D-03 R=-1.62D-01 Trust test=-1.62D-01 RLast= 6.63D-01 DXMaxT set to 3.86D-01 ITU= -1 -1 1 1 1 0 0 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 ITU= 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59562. Iteration 1 RMS(Cart)= 0.05001299 RMS(Int)= 0.00135155 Iteration 2 RMS(Cart)= 0.00240644 RMS(Int)= 0.00003829 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00003816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83769 0.00036 0.00391 0.00000 0.00391 2.84160 R2 2.05442 0.00020 0.00086 0.00000 0.00086 2.05529 R3 2.07220 -0.00118 -0.00131 0.00000 -0.00131 2.07090 R4 2.06453 0.00050 -0.00058 0.00000 -0.00058 2.06396 R5 2.87762 -0.00137 -0.00599 0.00000 -0.00599 2.87163 R6 2.29268 0.00103 -0.00013 0.00000 -0.00013 2.29255 R7 2.89289 0.00181 0.00880 0.00000 0.00880 2.90169 R8 2.06845 0.00034 -0.00025 0.00000 -0.00025 2.06820 R9 2.06788 -0.00143 0.00015 0.00000 0.00015 2.06803 R10 2.83190 -0.00054 -0.00330 0.00000 -0.00330 2.82859 R11 2.08125 -0.00236 -0.00414 0.00000 -0.00414 2.07711 R12 2.05184 0.00262 0.00165 0.00000 0.00165 2.05349 R13 2.70095 -0.00150 -0.00596 0.00000 -0.00596 2.69498 R14 2.74412 0.00123 -0.00023 0.00000 -0.00023 2.74389 R15 2.69655 -0.00645 -0.00297 0.00000 -0.00298 2.69357 R16 2.68986 -0.00070 0.00202 0.00000 0.00202 2.69187 R17 2.59919 0.00127 0.00118 0.00000 0.00117 2.60036 R18 2.02834 0.00592 0.00458 0.00000 0.00458 2.03292 R19 2.64166 0.00064 -0.00026 0.00000 -0.00025 2.64140 R20 2.04471 0.00028 0.00030 0.00000 0.00030 2.04501 R21 2.62948 0.00118 0.00337 0.00000 0.00338 2.63286 R22 2.04759 -0.00015 -0.00006 0.00000 -0.00006 2.04753 R23 2.60623 0.00248 0.00004 0.00000 0.00005 2.60628 R24 2.04499 0.00017 0.00020 0.00000 0.00020 2.04518 R25 2.03319 0.00283 0.00564 0.00000 0.00564 2.03883 R26 2.67266 -0.00045 0.00116 0.00000 0.00116 2.67381 R27 2.65908 0.00270 0.00268 0.00000 0.00268 2.66176 R28 2.61231 -0.00001 -0.00069 0.00000 -0.00069 2.61162 R29 2.04389 -0.00004 0.00310 0.00000 0.00310 2.04699 R30 2.63792 0.00011 0.00112 0.00000 0.00112 2.63904 R31 2.04591 0.00002 -0.00001 0.00000 -0.00001 2.04591 R32 2.62900 0.00020 0.00049 0.00000 0.00048 2.62948 R33 2.04668 0.00006 -0.00004 0.00000 -0.00004 2.04664 R34 2.61879 -0.00005 0.00062 0.00000 0.00062 2.61941 R35 2.04508 0.00022 0.00035 0.00000 0.00035 2.04543 R36 2.03543 0.00316 0.00609 0.00000 0.00609 2.04152 A1 1.92934 0.00031 -0.00433 0.00000 -0.00432 1.92502 A2 1.90233 0.00109 -0.00254 0.00000 -0.00252 1.89980 A3 1.92867 -0.00084 0.01035 0.00000 0.01035 1.93902 A4 1.91047 -0.00005 -0.00612 0.00000 -0.00610 1.90437 A5 1.93516 -0.00077 -0.00318 0.00000 -0.00319 1.93197 A6 1.85617 0.00030 0.00588 0.00000 0.00590 1.86207 A7 2.05172 0.00302 -0.00146 0.00000 -0.00139 2.05033 A8 2.15527 -0.00106 -0.00723 0.00000 -0.00715 2.14812 A9 2.07509 -0.00193 0.00933 0.00000 0.00940 2.08450 A10 1.93590 -0.00331 0.02137 0.00000 0.02143 1.95733 A11 1.86981 -0.00074 0.00749 0.00000 0.00763 1.87744 A12 1.96905 0.00022 -0.02127 0.00000 -0.02133 1.94772 A13 1.93396 0.00231 0.00259 0.00000 0.00275 1.93671 A14 1.92104 0.00151 -0.00904 0.00000 -0.00911 1.91192 A15 1.83090 0.00026 -0.00244 0.00000 -0.00246 1.82844 A16 2.02996 -0.00378 -0.02056 0.00000 -0.02054 2.00942 A17 1.90891 0.00011 -0.00995 0.00000 -0.00993 1.89898 A18 1.89418 0.00308 0.00869 0.00000 0.00862 1.90279 A19 1.85276 0.00276 0.00820 0.00000 0.00835 1.86111 A20 1.91974 -0.00080 0.01333 0.00000 0.01331 1.93305 A21 1.84988 -0.00127 0.00137 0.00000 0.00140 1.85128 A22 2.14365 -0.01511 0.00388 0.00000 0.00391 2.14757 A23 2.03870 0.00998 -0.01127 0.00000 -0.01123 2.02748 A24 2.09387 0.00528 0.00912 0.00000 0.00915 2.10302 A25 2.17006 -0.01368 -0.01512 0.00000 -0.01505 2.15501 A26 2.06768 0.00926 0.01040 0.00000 0.01046 2.07814 A27 2.04070 0.00445 0.00637 0.00000 0.00640 2.04710 A28 2.11327 -0.00090 -0.00223 0.00000 -0.00219 2.11109 A29 2.09072 -0.00058 -0.00571 0.00000 -0.00565 2.08507 A30 2.07712 0.00145 0.00601 0.00000 0.00608 2.08320 A31 2.09960 -0.00041 -0.00124 0.00000 -0.00123 2.09837 A32 2.08996 0.00018 0.00164 0.00000 0.00164 2.09160 A33 2.09344 0.00024 -0.00039 0.00000 -0.00040 2.09304 A34 2.09841 0.00016 0.00224 0.00000 0.00227 2.10068 A35 2.09344 -0.00043 -0.00183 0.00000 -0.00184 2.09160 A36 2.09133 0.00027 -0.00041 0.00000 -0.00042 2.09091 A37 2.09293 -0.00036 0.00003 0.00000 0.00005 2.09298 A38 2.09745 0.00028 -0.00055 0.00000 -0.00055 2.09690 A39 2.09248 0.00009 0.00062 0.00000 0.00061 2.09309 A40 2.12110 -0.00291 -0.00498 0.00000 -0.00498 2.11612 A41 2.08241 0.00164 0.00172 0.00000 0.00172 2.08413 A42 2.07687 0.00126 0.00321 0.00000 0.00320 2.08008 A43 2.09950 0.00493 0.00067 0.00000 0.00067 2.10017 A44 2.10530 -0.00234 0.00159 0.00000 0.00159 2.10689 A45 2.07825 -0.00260 -0.00231 0.00000 -0.00231 2.07595 A46 2.09488 0.00182 0.00147 0.00000 0.00147 2.09635 A47 2.10418 -0.00088 -0.00112 0.00000 -0.00112 2.10306 A48 2.08265 -0.00094 -0.00060 0.00000 -0.00060 2.08205 A49 2.09696 0.00012 0.00010 0.00000 0.00011 2.09707 A50 2.09116 0.00010 -0.00006 0.00000 -0.00006 2.09110 A51 2.09504 -0.00022 -0.00003 0.00000 -0.00003 2.09501 A52 2.10121 -0.00058 -0.00037 0.00000 -0.00037 2.10084 A53 2.08914 0.00034 0.00064 0.00000 0.00064 2.08978 A54 2.09284 0.00024 -0.00027 0.00000 -0.00027 2.09256 A55 2.09421 0.00006 -0.00012 0.00000 -0.00012 2.09409 A56 2.09910 -0.00023 -0.00062 0.00000 -0.00062 2.09848 A57 2.08987 0.00017 0.00074 0.00000 0.00074 2.09061 A58 2.09973 0.00119 0.00099 0.00000 0.00100 2.10073 A59 2.08793 -0.00089 -0.00177 0.00000 -0.00177 2.08616 A60 2.09388 -0.00031 0.00064 0.00000 0.00064 2.09452 D1 3.07607 -0.00056 -0.10041 0.00000 -0.10036 2.97571 D2 -0.01442 -0.00123 -0.12771 0.00000 -0.12774 -0.14216 D3 -1.10660 0.00026 -0.11212 0.00000 -0.11208 -1.21868 D4 2.08610 -0.00042 -0.13942 0.00000 -0.13947 1.94663 D5 0.92716 0.00079 -0.10049 0.00000 -0.10046 0.82671 D6 -2.16333 0.00011 -0.12779 0.00000 -0.12784 -2.29117 D7 2.78430 -0.00038 0.06986 0.00000 0.06998 2.85428 D8 -1.38616 0.00002 0.09148 0.00000 0.09147 -1.29469 D9 0.61991 0.00001 0.08168 0.00000 0.08171 0.70162 D10 -0.40597 0.00028 0.09582 0.00000 0.09584 -0.31013 D11 1.70676 0.00068 0.11743 0.00000 0.11733 1.82409 D12 -2.57036 0.00067 0.10763 0.00000 0.10757 -2.46279 D13 1.04202 -0.00176 0.00969 0.00000 0.00971 1.05173 D14 3.13973 -0.00066 -0.00074 0.00000 -0.00081 3.13892 D15 -1.13280 -0.00042 0.00020 0.00000 0.00018 -1.13262 D16 -1.03243 -0.00019 -0.01605 0.00000 -0.01599 -1.04841 D17 1.06528 0.00091 -0.02648 0.00000 -0.02650 1.03877 D18 3.07594 0.00115 -0.02555 0.00000 -0.02552 3.05042 D19 -3.04963 -0.00276 -0.00923 0.00000 -0.00918 -3.05881 D20 -0.95192 -0.00167 -0.01966 0.00000 -0.01970 -0.97162 D21 1.05874 -0.00142 -0.01872 0.00000 -0.01871 1.04003 D22 -2.33178 0.00108 0.02335 0.00000 0.02337 -2.30841 D23 0.93654 -0.00080 0.00499 0.00000 0.00497 0.94150 D24 1.82380 0.00128 0.04300 0.00000 0.04298 1.86678 D25 -1.19106 -0.00060 0.02464 0.00000 0.02457 -1.16649 D26 -0.17009 0.00168 0.03015 0.00000 0.03022 -0.13987 D27 3.09823 -0.00020 0.01180 0.00000 0.01181 3.11004 D28 0.45806 -0.00011 0.01159 0.00000 0.01167 0.46973 D29 -2.57561 -0.00082 -0.01166 0.00000 -0.01165 -2.58726 D30 -2.81412 0.00209 0.02942 0.00000 0.02941 -2.78471 D31 0.43540 0.00138 0.00617 0.00000 0.00609 0.44149 D32 0.60977 0.00034 0.01837 0.00000 0.01838 0.62815 D33 -2.51446 0.00078 0.02157 0.00000 0.02158 -2.49289 D34 -2.40891 0.00010 0.00083 0.00000 0.00083 -2.40809 D35 0.75005 0.00054 0.00403 0.00000 0.00402 0.75407 D36 -3.01429 -0.00193 -0.03831 0.00000 -0.03841 -3.05270 D37 0.19710 -0.00150 -0.01369 0.00000 -0.01371 0.18339 D38 0.02090 -0.00094 -0.01522 0.00000 -0.01522 0.00568 D39 -3.05089 -0.00050 0.00940 0.00000 0.00948 -3.04141 D40 3.04230 -0.00029 0.02055 0.00000 0.02045 3.06275 D41 -0.01811 -0.00024 0.02124 0.00000 0.02114 0.00303 D42 0.00064 0.00022 -0.00011 0.00000 -0.00008 0.00056 D43 -3.05978 0.00027 0.00057 0.00000 0.00062 -3.05916 D44 -0.02629 0.00103 0.01793 0.00000 0.01793 -0.00836 D45 3.13604 0.00078 0.01713 0.00000 0.01714 -3.13001 D46 3.04604 0.00052 -0.00723 0.00000 -0.00721 3.03883 D47 -0.07482 0.00027 -0.00803 0.00000 -0.00800 -0.08282 D48 0.00976 -0.00034 -0.00505 0.00000 -0.00501 0.00475 D49 -3.13351 -0.00047 -0.00402 0.00000 -0.00400 -3.13750 D50 3.13058 -0.00009 -0.00422 0.00000 -0.00419 3.12638 D51 -0.01269 -0.00023 -0.00319 0.00000 -0.00318 -0.01587 D52 0.01165 -0.00038 -0.01019 0.00000 -0.01018 0.00147 D53 3.12593 -0.00020 -0.00497 0.00000 -0.00498 3.12094 D54 -3.12827 -0.00024 -0.01122 0.00000 -0.01120 -3.13946 D55 -0.01399 -0.00006 -0.00600 0.00000 -0.00600 -0.01999 D56 -0.01664 0.00042 0.01261 0.00000 0.01258 -0.00406 D57 3.04402 0.00039 0.01186 0.00000 0.01182 3.05584 D58 -3.13099 0.00024 0.00741 0.00000 0.00741 -3.12359 D59 -0.07033 0.00021 0.00666 0.00000 0.00665 -0.06368 D60 3.14092 -0.00002 -0.00473 0.00000 -0.00473 3.13619 D61 0.05804 0.00017 -0.00004 0.00000 -0.00004 0.05799 D62 -0.01777 -0.00045 -0.00783 0.00000 -0.00783 -0.02560 D63 -3.10065 -0.00027 -0.00314 0.00000 -0.00315 -3.10380 D64 3.10076 0.00012 0.00074 0.00000 0.00074 3.10150 D65 0.02081 0.00022 0.00311 0.00000 0.00311 0.02392 D66 -0.02367 0.00048 0.00386 0.00000 0.00386 -0.01981 D67 -3.10363 0.00059 0.00623 0.00000 0.00624 -3.09739 D68 0.04183 0.00016 0.00550 0.00000 0.00549 0.04732 D69 -3.09088 -0.00001 0.00122 0.00000 0.00121 -3.08966 D70 3.12543 -0.00003 0.00085 0.00000 0.00084 3.12628 D71 -0.00727 -0.00019 -0.00344 0.00000 -0.00344 -0.01070 D72 -0.02482 0.00015 0.00092 0.00000 0.00092 -0.02390 D73 3.11798 -0.00001 0.00067 0.00000 0.00067 3.11865 D74 3.10786 0.00032 0.00522 0.00000 0.00521 3.11307 D75 -0.03252 0.00015 0.00496 0.00000 0.00496 -0.02756 D76 -0.01681 -0.00008 -0.00488 0.00000 -0.00488 -0.02169 D77 3.12000 -0.00007 -0.00037 0.00000 -0.00037 3.11963 D78 3.12357 0.00009 -0.00463 0.00000 -0.00463 3.11894 D79 -0.02281 0.00009 -0.00012 0.00000 -0.00012 -0.02293 D80 0.04087 -0.00021 0.00243 0.00000 0.00243 0.04331 D81 3.12061 -0.00034 -0.00004 0.00000 -0.00004 3.12058 D82 -3.09596 -0.00022 -0.00206 0.00000 -0.00206 -3.09801 D83 -0.01622 -0.00034 -0.00453 0.00000 -0.00453 -0.02074 Item Value Threshold Converged? Maximum Force 0.015114 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.290090 0.001800 NO RMS Displacement 0.050510 0.001200 NO Predicted change in Energy=-2.662988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459348 -1.305093 0.754842 2 6 0 0.752134 -0.723782 2.110387 3 6 0 1.360685 0.667763 2.159919 4 6 0 1.238522 1.303758 3.552175 5 6 0 1.913151 0.551188 4.656258 6 6 0 1.279005 0.260914 5.900216 7 6 0 -0.132500 0.133438 6.052190 8 6 0 -0.697466 -0.044641 7.294214 9 6 0 0.111559 -0.113519 8.431974 10 6 0 1.495415 0.002987 8.320131 11 6 0 2.072196 0.189068 7.081244 12 1 0 3.135862 0.357642 7.016182 13 1 0 2.117043 -0.031690 9.205384 14 1 0 -0.339678 -0.257678 9.406442 15 1 0 -1.770431 -0.150129 7.387598 16 1 0 -0.757070 0.089202 5.177405 17 6 0 3.317358 0.241298 4.455066 18 6 0 4.163245 1.159052 3.788577 19 6 0 5.500497 0.862277 3.605183 20 6 0 6.010194 -0.367870 4.026157 21 6 0 5.184390 -1.292349 4.658260 22 6 0 3.854102 -0.983988 4.896175 23 1 0 3.207747 -1.708856 5.369350 24 1 0 5.576810 -2.253203 4.965410 25 1 0 7.054474 -0.601929 3.859851 26 1 0 6.153732 1.588160 3.137742 27 1 0 3.785713 2.122991 3.469735 28 1 0 1.696358 2.302702 3.526763 29 1 0 0.187404 1.460289 3.779058 30 1 0 2.409587 0.580506 1.859922 31 1 0 0.911515 1.330603 1.413927 32 8 0 0.547321 -1.322079 3.145696 33 1 0 0.187965 -2.354439 0.844969 34 1 0 -0.376289 -0.755562 0.306890 35 1 0 1.311327 -1.183157 0.082414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503711 0.000000 3 C 2.584339 1.519600 0.000000 4 C 3.903625 2.535004 1.535509 0.000000 5 C 4.558548 3.074893 2.559397 1.496826 0.000000 6 C 5.440504 3.950953 3.763246 2.569526 1.426125 7 C 5.521010 4.129796 4.202960 3.082114 2.511539 8 C 6.759463 5.425370 5.577140 4.423697 3.758876 9 C 7.776835 6.383199 6.442778 5.204917 4.235989 10 C 7.747135 6.296156 6.197442 4.948880 3.728135 11 C 6.697548 5.223532 4.995482 3.793663 2.457028 12 H 7.009478 5.560438 5.179838 4.061328 2.664906 13 H 8.705238 7.258165 7.120386 5.874862 4.590846 14 H 8.751325 7.392004 7.500651 6.261089 5.319187 15 H 7.092200 5.877191 6.148289 5.087048 4.639056 16 H 4.794037 3.513579 3.731599 2.845858 2.759548 17 C 4.924550 3.606837 3.046004 2.503117 1.452002 18 C 5.384645 4.242295 3.278450 2.937828 2.487025 19 C 6.183455 5.224649 4.389154 4.285108 3.751079 20 C 6.510896 5.607499 5.115986 5.078174 4.245875 21 C 6.128854 5.143911 4.970359 4.851090 3.754948 22 C 5.364521 4.177383 4.053703 3.725773 2.486286 23 H 5.386130 4.197767 4.400045 4.031851 2.700422 24 H 6.694490 5.811006 5.846241 5.785322 4.624130 25 H 7.323332 6.541786 6.076275 6.127937 5.328897 26 H 6.817267 5.964713 4.977607 4.940843 4.622092 27 H 5.494280 4.376591 3.116741 2.676962 2.717516 28 H 4.714862 3.472361 2.157305 1.099158 2.095367 29 H 4.106966 2.805984 2.150883 1.086659 2.138726 30 H 2.929183 2.123923 1.094444 2.181331 2.840212 31 H 2.754223 2.175076 1.094356 2.163274 3.481878 32 O 2.392531 1.213166 2.364906 2.745542 2.767023 33 H 1.087611 2.139769 3.498295 4.670657 5.093609 34 H 1.095872 2.127662 2.911468 4.168967 5.085875 35 H 1.092198 2.153229 2.782870 4.269577 4.928508 6 7 8 9 10 6 C 0.000000 7 C 1.425375 0.000000 8 C 2.437834 1.376054 0.000000 9 C 2.812993 2.404979 1.397771 0.000000 10 C 2.443225 2.794759 2.421467 1.393248 0.000000 11 C 1.424479 2.433666 2.787652 2.400027 1.379182 12 H 2.168560 3.414928 3.864394 3.372368 2.125354 13 H 3.422289 3.876899 3.402088 2.151006 1.082265 14 H 3.896497 3.383327 2.152882 1.083505 2.148390 15 H 3.417649 2.132262 1.082174 2.152660 3.399825 16 H 2.167382 1.075776 2.121874 3.374586 3.867538 17 C 2.498745 3.803151 4.925580 5.120434 4.279603 18 C 3.685717 4.962787 6.112682 6.292594 5.384123 19 C 4.842500 6.184635 7.269540 7.300051 6.245783 20 C 5.127534 6.487588 7.468425 7.366805 6.241713 21 C 4.382591 5.678488 6.565155 6.431498 5.356839 22 C 3.031337 4.298605 5.229698 5.221707 4.273289 23 H 2.807465 3.875251 4.661052 4.638012 3.817014 24 H 5.066140 6.282783 7.047526 6.816472 5.744766 25 H 6.185760 7.549815 8.496940 8.327480 7.152843 26 H 5.758108 7.080038 8.178094 8.211728 7.146318 27 H 3.957038 5.097037 6.278867 6.566979 5.767688 28 H 3.158538 3.798449 5.043224 5.693050 5.320287 29 H 2.670095 2.651415 3.924810 4.912459 4.945297 30 H 4.207651 4.923128 6.290955 6.996748 6.550080 31 H 4.626670 4.902719 6.249632 7.209605 7.056852 32 O 3.260155 3.320903 4.515700 5.440152 5.424893 33 H 5.795340 5.779912 6.907381 7.911397 7.946378 34 H 5.921023 5.818782 7.030737 8.164999 8.263819 35 H 5.994431 6.281424 7.572419 8.502866 8.324711 11 12 13 14 15 11 C 0.000000 12 H 1.078905 0.000000 13 H 2.136052 2.445849 0.000000 14 H 3.379831 4.262785 2.475272 0.000000 15 H 3.869714 4.946462 4.293114 2.476762 0.000000 16 H 3.411645 4.313708 4.949723 4.263718 2.443181 17 C 2.906884 2.570174 4.907220 6.175679 5.885453 18 C 4.019330 3.480691 5.911566 7.337836 7.062253 19 C 4.928434 4.181037 6.603726 8.307620 8.258210 20 C 5.015134 4.210511 6.487992 8.323489 8.478491 21 C 4.213217 3.532525 5.627985 7.357383 7.558008 22 C 3.053814 2.609650 4.742735 6.201437 6.207889 23 H 2.796815 2.643414 4.326394 5.566709 5.593319 24 H 4.766945 4.120729 5.906141 7.662226 8.016974 25 H 5.985495 5.122375 7.299187 9.249684 9.514624 26 H 5.845307 5.065967 7.465592 9.212388 9.158345 27 H 4.440630 4.014480 6.350180 7.611237 7.168505 28 H 4.152474 4.246349 6.154113 6.728418 5.739430 29 H 4.009099 4.515330 5.949330 5.907341 4.410002 30 H 5.246834 5.211925 7.376733 8.075331 6.968614 31 H 5.896505 6.105705 8.000997 8.244296 6.713430 32 O 4.483007 4.950017 6.391319 6.412227 4.973849 33 H 6.993631 7.357265 8.888928 8.830267 7.176370 34 H 7.264935 7.654347 9.269514 9.113236 7.242003 35 H 7.172555 7.333494 9.230582 9.514190 7.995630 16 17 18 19 20 16 H 0.000000 17 C 4.140757 0.000000 18 C 5.223305 1.414922 0.000000 19 C 6.498205 2.423636 1.382010 0.000000 20 C 6.879690 2.793995 2.408143 1.396520 0.000000 21 C 6.122021 2.424699 2.794360 2.418947 1.391463 22 C 4.742756 1.408544 2.432070 2.790336 2.405258 23 H 4.357709 2.156624 3.411262 3.870363 3.384689 24 H 6.756466 3.404131 3.876414 3.400332 2.150465 25 H 7.951970 3.877028 3.386050 2.150255 1.083034 26 H 7.359775 3.405055 2.137700 1.082647 2.153123 27 H 5.262063 2.175087 1.083222 2.132658 3.385602 28 H 3.693712 2.781866 2.731669 4.068471 5.098090 29 H 2.174231 3.426302 3.987248 5.349469 6.108036 30 H 4.612460 2.770178 2.670158 3.560767 4.307709 31 H 4.299886 4.027802 4.030154 5.106828 5.975372 32 O 2.796604 3.439724 4.432179 5.432908 5.615042 33 H 5.063050 5.437255 6.067313 6.796252 6.925659 34 H 4.957876 5.643059 6.032848 6.930567 7.400703 35 H 5.644121 5.017301 5.230203 5.843188 6.188468 21 22 23 24 25 21 C 0.000000 22 C 1.386130 0.000000 23 H 2.141551 1.080325 0.000000 24 H 1.082393 2.140893 2.464131 0.000000 25 H 2.147406 3.385604 4.277988 2.476380 0.000000 26 H 3.398372 3.872510 4.952698 4.292934 2.475736 27 H 3.877297 3.419463 4.315742 4.959450 4.273426 28 H 5.135275 4.163350 4.666050 6.154989 6.103870 29 H 5.772338 4.546110 4.657787 6.651553 7.170490 30 H 4.363235 3.708517 4.265480 5.263579 5.193539 31 H 5.971853 5.112944 5.491481 6.871803 6.888625 32 O 4.877616 3.756764 3.488854 5.429006 6.585717 33 H 6.374440 5.633024 5.477762 6.784389 7.701282 34 H 7.081223 6.245792 6.275554 7.706110 8.237923 35 H 5.995907 5.447721 5.641317 6.571376 6.898593 26 27 28 29 30 26 H 0.000000 27 H 2.450261 0.000000 28 H 4.531014 2.097845 0.000000 29 H 6.002059 3.671878 1.746499 0.000000 30 H 4.082501 2.620016 2.500603 3.065159 0.000000 31 H 5.524374 3.621497 2.454594 2.476893 1.733717 32 O 6.316755 4.739271 3.821588 2.876153 2.956531 33 H 7.509412 6.315106 5.581777 4.812590 3.818328 34 H 7.493192 5.967572 4.900656 4.157366 3.458047 35 H 6.361141 5.341081 4.915588 4.681473 2.734267 31 32 33 34 35 31 H 0.000000 32 O 3.188790 0.000000 33 H 3.798259 2.547204 0.000000 34 H 2.689991 3.038555 1.778854 0.000000 35 H 2.872589 3.160174 1.793135 1.755357 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.380840 -3.559770 -0.908088 2 6 0 -1.387547 -2.535110 -0.434183 3 6 0 -1.636058 -1.891553 0.919797 4 6 0 -0.384065 -1.189997 1.465801 5 6 0 0.150194 -0.085136 0.608867 6 6 0 1.529307 0.036073 0.266541 7 6 0 2.422570 -1.072537 0.197563 8 6 0 3.765712 -0.885823 -0.036171 9 6 0 4.275463 0.402559 -0.220534 10 6 0 3.430564 1.508937 -0.163852 11 6 0 2.083848 1.334428 0.077073 12 1 0 1.454326 2.202251 0.197987 13 1 0 3.832033 2.506279 -0.288070 14 1 0 5.333481 0.542035 -0.407958 15 1 0 4.425928 -1.741203 -0.095671 16 1 0 2.029099 -2.072760 0.242578 17 6 0 -0.793483 0.956908 0.245650 18 6 0 -1.785469 1.374360 1.164183 19 6 0 -2.677326 2.371037 0.816077 20 6 0 -2.639701 2.930723 -0.462830 21 6 0 -1.687673 2.510920 -1.386722 22 6 0 -0.753596 1.550518 -1.031078 23 1 0 -0.026553 1.210148 -1.754029 24 1 0 -1.673327 2.931572 -2.383929 25 1 0 -3.355577 3.696350 -0.735412 26 1 0 -3.403288 2.720351 1.539323 27 1 0 -1.817636 0.960067 2.164531 28 1 0 -0.624975 -0.743503 2.440868 29 1 0 0.383950 -1.934497 1.657374 30 1 0 -2.462023 -1.183188 0.802287 31 1 0 -1.996022 -2.620581 1.652299 32 8 0 -0.426628 -2.191524 -1.090199 33 1 0 -2.188926 -3.819055 -1.946759 34 1 0 -2.283791 -4.459393 -0.289868 35 1 0 -3.405079 -3.201905 -0.782529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4917659 0.3693890 0.2459967 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1238.7770693441 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.01D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 4.26D-07 NBFU= 586 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999952 -0.002293 -0.000200 0.009534 Ang= -1.12 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999894 0.003352 0.000395 -0.014170 Ang= 1.67 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) = -733.231787655 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 -0.002447188 0.000430801 0.000559458 2 6 0.001787138 0.000682111 -0.000947451 3 6 0.002117946 0.005561505 -0.002612890 4 6 -0.005773763 -0.002649639 0.002083835 5 6 0.004894762 -0.001393756 -0.003511357 6 6 -0.003396464 0.000362760 0.006962665 7 6 0.006201858 0.000483421 -0.003158456 8 6 -0.000242151 -0.001080936 0.000659392 9 6 0.000439320 0.000084918 0.000281247 10 6 -0.001533391 -0.000077889 0.001374043 11 6 -0.000111197 0.000680256 -0.002726117 12 1 0.001163645 -0.000375481 -0.000203864 13 1 0.000076154 0.000239289 0.000055756 14 1 -0.000133755 0.000238617 -0.000141316 15 1 -0.000109357 -0.000569020 -0.000129015 16 1 -0.002104026 0.001721903 -0.003372673 17 6 -0.001869907 0.003717090 0.001147263 18 6 0.001791259 -0.002556319 0.000387193 19 6 -0.000258727 0.000651944 -0.000017295 20 6 0.000423279 0.000040834 -0.000078341 21 6 -0.000742393 0.000001013 0.000378203 22 6 0.001837130 -0.000432026 -0.000293983 23 1 -0.000923731 -0.000772010 0.000017255 24 1 0.000162743 0.000038457 0.000184994 25 1 0.000047012 -0.000038976 -0.000078795 26 1 0.000073424 -0.000174753 -0.000203960 27 1 0.000566562 -0.000991024 0.000436328 28 1 -0.000877054 -0.001124293 -0.000369996 29 1 -0.001018980 0.001369484 0.002287617 30 1 -0.000205891 -0.001518278 -0.000607794 31 1 -0.001673399 -0.001939384 0.000400875 32 8 0.000381638 0.000163150 0.001309325 33 1 0.000510440 -0.000176168 -0.000237656 34 1 0.000456906 -0.000408270 0.000011837 35 1 0.000490161 -0.000189333 0.000153675 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962665 RMS 0.001797485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013729004 RMS 0.002024261 Search for a local minimum. Step number 34 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 31 34 ITU= 0 -1 -1 1 1 1 0 0 -1 -1 0 0 1 1 1 0 1 1 1 1 ITU= -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00289 0.00511 0.01235 0.01527 Eigenvalues --- 0.01621 0.01712 0.01829 0.01943 0.02009 Eigenvalues --- 0.02055 0.02113 0.02152 0.02193 0.02204 Eigenvalues --- 0.02237 0.02237 0.02256 0.02283 0.02292 Eigenvalues --- 0.02294 0.02347 0.02610 0.03031 0.03601 Eigenvalues --- 0.03845 0.04287 0.04965 0.05458 0.06056 Eigenvalues --- 0.07222 0.07492 0.09169 0.10064 0.13109 Eigenvalues --- 0.15069 0.15600 0.15903 0.15972 0.15993 Eigenvalues --- 0.15995 0.16000 0.16003 0.16012 0.16036 Eigenvalues --- 0.16044 0.16099 0.16149 0.16410 0.21629 Eigenvalues --- 0.21832 0.21997 0.22037 0.22530 0.23347 Eigenvalues --- 0.23571 0.24405 0.24799 0.25254 0.26076 Eigenvalues --- 0.27124 0.29588 0.29837 0.30738 0.31324 Eigenvalues --- 0.32611 0.33760 0.34348 0.34374 0.34413 Eigenvalues --- 0.34586 0.34912 0.35086 0.35307 0.35577 Eigenvalues --- 0.35580 0.35599 0.35612 0.35673 0.35679 Eigenvalues --- 0.36235 0.37173 0.38037 0.39510 0.40022 Eigenvalues --- 0.40500 0.42676 0.43470 0.44857 0.45155 Eigenvalues --- 0.45664 0.46898 0.47545 0.48307 0.49325 Eigenvalues --- 0.50279 0.99925 1.84266 5.94134 RFO step: Lambda=-7.74883937D-04 EMin= 1.63586327D-04 Quartic linear search produced a step of 0.00822. Iteration 1 RMS(Cart)= 0.11685699 RMS(Int)= 0.00628970 Iteration 2 RMS(Cart)= 0.01352337 RMS(Int)= 0.00007740 Iteration 3 RMS(Cart)= 0.00010583 RMS(Int)= 0.00004430 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84160 -0.00011 -0.00002 -0.00182 -0.00184 2.83976 R2 2.05529 0.00002 -0.00000 -0.00049 -0.00049 2.05479 R3 2.07090 -0.00056 0.00001 -0.00028 -0.00028 2.07062 R4 2.06396 0.00027 0.00000 0.00088 0.00088 2.06484 R5 2.87163 -0.00096 0.00003 -0.00356 -0.00352 2.86810 R6 2.29255 0.00097 0.00000 0.00034 0.00034 2.29289 R7 2.90169 0.00082 -0.00005 -0.00592 -0.00597 2.89573 R8 2.06820 0.00009 0.00000 -0.00009 -0.00009 2.06811 R9 2.06803 -0.00076 -0.00000 0.00069 0.00069 2.06872 R10 2.82859 0.00142 0.00002 0.00322 0.00324 2.83183 R11 2.07711 -0.00138 0.00002 -0.00218 -0.00216 2.07495 R12 2.05349 0.00166 -0.00001 0.00161 0.00160 2.05509 R13 2.69498 -0.00081 0.00003 0.00420 0.00423 2.69922 R14 2.74389 0.00092 0.00000 0.00623 0.00623 2.75012 R15 2.69357 -0.00499 0.00002 -0.00142 -0.00140 2.69217 R16 2.69187 -0.00180 -0.00001 -0.00155 -0.00155 2.69033 R17 2.60036 0.00083 -0.00001 -0.00077 -0.00077 2.59959 R18 2.03292 0.00389 -0.00003 -0.00241 -0.00244 2.03048 R19 2.64140 0.00059 0.00000 0.00036 0.00035 2.64176 R20 2.04501 0.00015 -0.00000 -0.00002 -0.00002 2.04500 R21 2.63286 0.00028 -0.00002 -0.00237 -0.00240 2.63046 R22 2.04753 -0.00010 0.00000 -0.00010 -0.00010 2.04743 R23 2.60628 0.00184 -0.00000 0.00093 0.00093 2.60720 R24 2.04518 0.00008 -0.00000 -0.00021 -0.00021 2.04498 R25 2.03883 0.00110 -0.00003 -0.00408 -0.00412 2.03472 R26 2.67381 -0.00056 -0.00001 -0.00048 -0.00048 2.67333 R27 2.66176 0.00156 -0.00001 -0.00345 -0.00347 2.65830 R28 2.61162 -0.00003 0.00000 0.00144 0.00145 2.61307 R29 2.04699 -0.00121 -0.00002 0.00013 0.00011 2.04710 R30 2.63904 -0.00020 -0.00001 -0.00126 -0.00127 2.63778 R31 2.04591 0.00001 0.00000 0.00004 0.00004 2.04594 R32 2.62948 -0.00007 -0.00000 -0.00052 -0.00052 2.62896 R33 2.04664 0.00007 0.00000 -0.00001 -0.00001 2.04663 R34 2.61941 -0.00041 -0.00000 0.00000 -0.00000 2.61940 R35 2.04543 0.00008 -0.00000 -0.00019 -0.00019 2.04524 R36 2.04152 0.00108 -0.00003 -0.00367 -0.00370 2.03781 A1 1.92502 0.00023 0.00002 0.00285 0.00285 1.92788 A2 1.89980 0.00059 0.00001 0.00470 0.00470 1.90450 A3 1.93902 -0.00066 -0.00006 -0.00886 -0.00892 1.93010 A4 1.90437 0.00000 0.00003 0.00599 0.00599 1.91035 A5 1.93197 -0.00028 0.00002 -0.00149 -0.00148 1.93049 A6 1.86207 0.00013 -0.00003 -0.00298 -0.00301 1.85906 A7 2.05033 0.00201 0.00001 0.00551 0.00552 2.05585 A8 2.14812 0.00008 0.00004 0.00296 0.00300 2.15112 A9 2.08450 -0.00209 -0.00005 -0.00846 -0.00851 2.07599 A10 1.95733 -0.00489 -0.00012 -0.00332 -0.00344 1.95390 A11 1.87744 -0.00022 -0.00004 0.01248 0.01242 1.88986 A12 1.94772 0.00106 0.00012 0.00562 0.00569 1.95341 A13 1.93671 0.00274 -0.00001 -0.00365 -0.00367 1.93305 A14 1.91192 0.00182 0.00005 -0.01033 -0.01029 1.90164 A15 1.82844 -0.00014 0.00001 -0.00019 -0.00026 1.82818 A16 2.00942 0.00200 0.00011 -0.01502 -0.01497 1.99445 A17 1.89898 -0.00101 0.00006 -0.00466 -0.00473 1.89425 A18 1.90279 0.00122 -0.00005 0.01110 0.01110 1.91389 A19 1.86111 0.00080 -0.00004 -0.00495 -0.00514 1.85598 A20 1.93305 -0.00289 -0.00007 0.01349 0.01347 1.94652 A21 1.85128 -0.00030 -0.00001 0.00034 0.00036 1.85165 A22 2.14757 -0.01373 -0.00002 0.00622 0.00595 2.15352 A23 2.02748 0.01347 0.00006 -0.01094 -0.01109 2.01639 A24 2.10302 0.00036 -0.00005 0.00098 0.00070 2.10372 A25 2.15501 -0.00935 0.00008 0.00829 0.00830 2.16331 A26 2.07814 0.00570 -0.00006 -0.00666 -0.00678 2.07136 A27 2.04710 0.00366 -0.00004 -0.00303 -0.00309 2.04401 A28 2.11109 -0.00098 0.00001 0.00175 0.00178 2.11286 A29 2.08507 0.00002 0.00003 0.00146 0.00148 2.08655 A30 2.08320 0.00097 -0.00003 -0.00310 -0.00313 2.08007 A31 2.09837 -0.00035 0.00001 0.00060 0.00060 2.09897 A32 2.09160 0.00009 -0.00001 -0.00072 -0.00073 2.09087 A33 2.09304 0.00026 0.00000 0.00014 0.00014 2.09318 A34 2.10068 0.00009 -0.00001 -0.00159 -0.00161 2.09907 A35 2.09160 -0.00023 0.00001 0.00066 0.00068 2.09228 A36 2.09091 0.00014 0.00000 0.00093 0.00093 2.09184 A37 2.09298 -0.00033 -0.00000 -0.00014 -0.00014 2.09285 A38 2.09690 0.00023 0.00000 0.00074 0.00075 2.09764 A39 2.09309 0.00010 -0.00000 -0.00060 -0.00061 2.09249 A40 2.11612 -0.00209 0.00003 0.00238 0.00242 2.11854 A41 2.08413 0.00097 -0.00001 -0.00011 -0.00013 2.08400 A42 2.08008 0.00113 -0.00002 -0.00221 -0.00224 2.07784 A43 2.10017 0.00589 -0.00000 -0.00076 -0.00076 2.09941 A44 2.10689 -0.00386 -0.00001 0.00020 0.00019 2.10708 A45 2.07595 -0.00204 0.00001 0.00055 0.00056 2.07651 A46 2.09635 0.00137 -0.00001 -0.00080 -0.00081 2.09554 A47 2.10306 -0.00055 0.00001 0.00244 0.00244 2.10551 A48 2.08205 -0.00082 0.00000 -0.00182 -0.00181 2.08024 A49 2.09707 0.00006 -0.00000 0.00034 0.00034 2.09741 A50 2.09110 0.00012 0.00000 0.00020 0.00020 2.09130 A51 2.09501 -0.00018 0.00000 -0.00054 -0.00054 2.09447 A52 2.10084 -0.00049 0.00000 -0.00077 -0.00077 2.10008 A53 2.08978 0.00024 -0.00000 -0.00002 -0.00003 2.08975 A54 2.09256 0.00025 0.00000 0.00079 0.00079 2.09336 A55 2.09409 0.00005 0.00000 0.00039 0.00039 2.09449 A56 2.09848 -0.00011 0.00000 0.00012 0.00012 2.09860 A57 2.09061 0.00007 -0.00000 -0.00051 -0.00051 2.09010 A58 2.10073 0.00106 -0.00001 0.00029 0.00029 2.10102 A59 2.08616 -0.00076 0.00001 -0.00038 -0.00037 2.08579 A60 2.09452 -0.00030 -0.00000 0.00018 0.00018 2.09470 D1 2.97571 -0.00043 0.00056 0.12418 0.12474 3.10045 D2 -0.14216 -0.00043 0.00071 0.12335 0.12405 -0.01811 D3 -1.21868 0.00008 0.00063 0.13615 0.13680 -1.08188 D4 1.94663 0.00008 0.00078 0.13532 0.13611 2.08274 D5 0.82671 0.00022 0.00056 0.13023 0.13079 0.95750 D6 -2.29117 0.00021 0.00071 0.12939 0.13010 -2.16107 D7 2.85428 -0.00044 -0.00039 0.01692 0.01652 2.87080 D8 -1.29469 -0.00025 -0.00051 0.01876 0.01823 -1.27646 D9 0.70162 0.00001 -0.00046 0.02871 0.02829 0.72990 D10 -0.31013 -0.00041 -0.00053 0.01787 0.01733 -0.29280 D11 1.82409 -0.00022 -0.00066 0.01971 0.01903 1.84312 D12 -2.46279 0.00004 -0.00060 0.02966 0.02909 -2.43370 D13 1.05173 -0.00209 -0.00005 -0.20105 -0.20116 0.85057 D14 3.13892 -0.00049 0.00000 -0.22071 -0.22068 2.91823 D15 -1.13262 -0.00073 -0.00000 -0.21684 -0.21685 -1.34947 D16 -1.04841 -0.00038 0.00009 -0.21218 -0.21212 -1.26053 D17 1.03877 0.00123 0.00015 -0.23184 -0.23165 0.80713 D18 3.05042 0.00099 0.00014 -0.22797 -0.22781 2.82261 D19 -3.05881 -0.00285 0.00005 -0.20376 -0.20375 3.02063 D20 -0.97162 -0.00125 0.00011 -0.22342 -0.22328 -1.19490 D21 1.04003 -0.00149 0.00010 -0.21955 -0.21944 0.82058 D22 -2.30841 0.00075 -0.00013 -0.01547 -0.01554 -2.32395 D23 0.94150 -0.00048 -0.00003 0.02393 0.02393 0.96543 D24 1.86678 0.00020 -0.00024 0.00345 0.00319 1.86997 D25 -1.16649 -0.00102 -0.00014 0.04285 0.04265 -1.12384 D26 -0.13987 0.00157 -0.00017 -0.00103 -0.00118 -0.14105 D27 3.11004 0.00034 -0.00007 0.03837 0.03828 -3.13486 D28 0.46973 -0.00083 -0.00006 -0.02809 -0.02807 0.44165 D29 -2.58726 -0.00127 0.00007 -0.00789 -0.00772 -2.59498 D30 -2.78471 0.00117 -0.00016 -0.06983 -0.07010 -2.85482 D31 0.44149 0.00074 -0.00004 -0.04963 -0.04975 0.39174 D32 0.62815 0.00005 -0.00010 0.02094 0.02093 0.64907 D33 -2.49289 0.00013 -0.00012 0.02133 0.02130 -2.47159 D34 -2.40809 -0.00018 -0.00000 0.05889 0.05879 -2.34929 D35 0.75407 -0.00009 -0.00002 0.05928 0.05916 0.81323 D36 -3.05270 -0.00103 0.00021 0.02488 0.02517 -3.02753 D37 0.18339 -0.00123 0.00008 0.02364 0.02377 0.20716 D38 0.00568 -0.00049 0.00008 0.00484 0.00493 0.01061 D39 -3.04141 -0.00070 -0.00005 0.00360 0.00353 -3.03788 D40 3.06275 -0.00019 -0.00012 -0.02034 -0.02036 3.04239 D41 0.00303 -0.00028 -0.00012 -0.02103 -0.02107 -0.01804 D42 0.00056 0.00004 0.00000 -0.00195 -0.00197 -0.00141 D43 -3.05916 -0.00005 -0.00000 -0.00264 -0.00268 -3.06184 D44 -0.00836 0.00061 -0.00010 -0.00333 -0.00342 -0.01179 D45 -3.13001 0.00036 -0.00010 -0.00412 -0.00422 -3.13423 D46 3.03883 0.00077 0.00004 -0.00185 -0.00178 3.03705 D47 -0.08282 0.00052 0.00005 -0.00264 -0.00258 -0.08540 D48 0.00475 -0.00027 0.00003 -0.00124 -0.00123 0.00353 D49 -3.13750 -0.00036 0.00002 -0.00206 -0.00205 -3.13956 D50 3.12638 -0.00002 0.00002 -0.00046 -0.00044 3.12595 D51 -0.01587 -0.00011 0.00002 -0.00128 -0.00126 -0.01713 D52 0.00147 -0.00018 0.00006 0.00411 0.00416 0.00563 D53 3.12094 -0.00006 0.00003 0.00424 0.00428 3.12522 D54 -3.13946 -0.00009 0.00006 0.00493 0.00498 -3.13448 D55 -0.01999 0.00003 0.00003 0.00506 0.00510 -0.01488 D56 -0.00406 0.00028 -0.00007 -0.00244 -0.00249 -0.00656 D57 3.05584 0.00037 -0.00007 -0.00166 -0.00169 3.05415 D58 -3.12359 0.00016 -0.00004 -0.00259 -0.00263 -3.12622 D59 -0.06368 0.00024 -0.00004 -0.00181 -0.00183 -0.06551 D60 3.13619 0.00002 0.00003 0.00209 0.00211 3.13830 D61 0.05799 0.00006 0.00000 0.00549 0.00550 0.06349 D62 -0.02560 -0.00009 0.00004 0.00170 0.00174 -0.02386 D63 -3.10380 -0.00005 0.00002 0.00511 0.00513 -3.09867 D64 3.10150 0.00021 -0.00000 -0.00202 -0.00202 3.09948 D65 0.02392 0.00023 -0.00002 -0.00372 -0.00374 0.02018 D66 -0.01981 0.00021 -0.00002 -0.00162 -0.00164 -0.02145 D67 -3.09739 0.00022 -0.00003 -0.00333 -0.00336 -3.10075 D68 0.04732 -0.00005 -0.00003 0.00055 0.00052 0.04784 D69 -3.08966 -0.00009 -0.00001 0.00156 0.00155 -3.08811 D70 3.12628 -0.00008 -0.00000 -0.00266 -0.00266 3.12362 D71 -0.01070 -0.00012 0.00002 -0.00166 -0.00163 -0.01234 D72 -0.02390 0.00010 -0.00001 -0.00291 -0.00291 -0.02681 D73 3.11865 0.00002 -0.00000 -0.00421 -0.00422 3.11443 D74 3.11307 0.00014 -0.00003 -0.00391 -0.00394 3.10913 D75 -0.02756 0.00007 -0.00003 -0.00522 -0.00525 -0.03281 D76 -0.02169 0.00007 0.00003 0.00297 0.00300 -0.01869 D77 3.11963 0.00001 0.00000 0.00119 0.00119 3.12081 D78 3.11894 0.00014 0.00003 0.00428 0.00431 3.12325 D79 -0.02293 0.00008 0.00000 0.00249 0.00250 -0.02043 D80 0.04331 -0.00019 -0.00001 -0.00066 -0.00067 0.04263 D81 3.12058 -0.00022 0.00000 0.00103 0.00103 3.12161 D82 -3.09801 -0.00014 0.00001 0.00112 0.00113 -3.09689 D83 -0.02074 -0.00016 0.00003 0.00281 0.00283 -0.01791 Item Value Threshold Converged? Maximum Force 0.013729 0.000450 NO RMS Force 0.002024 0.000300 NO Maximum Displacement 0.628142 0.001800 NO RMS Displacement 0.123500 0.001200 NO Predicted change in Energy=-6.021861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638372 -1.386191 0.831332 2 6 0 0.924594 -0.739559 2.157289 3 6 0 1.316265 0.726766 2.159659 4 6 0 1.206605 1.346674 3.556724 5 6 0 1.860281 0.543698 4.640034 6 6 0 1.233245 0.252649 5.889970 7 6 0 -0.177838 0.209778 6.081261 8 6 0 -0.719529 0.055165 7.336277 9 6 0 0.112945 -0.077461 8.451482 10 6 0 1.496539 -0.049923 8.301437 11 6 0 2.049502 0.115533 7.048300 12 1 0 3.117618 0.216466 6.957298 13 1 0 2.139606 -0.137495 9.167379 14 1 0 -0.320338 -0.200808 9.436834 15 1 0 -1.794274 0.018432 7.457337 16 1 0 -0.828831 0.212770 5.226439 17 6 0 3.264670 0.227768 4.426079 18 6 0 4.124172 1.173187 3.818856 19 6 0 5.458684 0.869667 3.621310 20 6 0 5.950320 -0.390084 3.967313 21 6 0 5.110296 -1.338291 4.542342 22 6 0 3.783437 -1.026731 4.794787 23 1 0 3.127480 -1.767563 5.223458 24 1 0 5.488191 -2.321153 4.792410 25 1 0 6.991057 -0.628853 3.786189 26 1 0 6.123775 1.613935 3.201924 27 1 0 3.763216 2.161289 3.560285 28 1 0 1.712219 2.321299 3.546740 29 1 0 0.163211 1.550720 3.785551 30 1 0 2.338501 0.809659 1.777728 31 1 0 0.709700 1.312955 1.461899 32 8 0 0.879720 -1.337095 3.212346 33 1 0 0.411578 -2.441306 0.964092 34 1 0 -0.217012 -0.884932 0.364774 35 1 0 1.483247 -1.257092 0.150569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502737 0.000000 3 C 2.586229 1.517735 0.000000 4 C 3.901179 2.527907 1.532352 0.000000 5 C 4.441142 2.947249 2.545924 1.498541 0.000000 6 C 5.350654 3.874616 3.761237 2.577138 1.428364 7 C 5.547528 4.184991 4.228307 3.095562 2.518445 8 C 6.799684 5.491506 5.602935 4.434299 3.763484 9 C 7.749550 6.380753 6.456144 5.213723 4.238650 10 C 7.637051 6.209128 6.193318 4.954478 3.727005 11 C 6.549593 5.091030 4.980970 3.797011 2.453340 12 H 6.800194 5.363154 5.150012 4.061188 2.656632 13 H 8.561695 7.140034 7.108655 5.878155 4.586818 14 H 8.739504 7.404855 7.516392 6.269127 5.321530 15 H 7.196852 6.004773 6.184059 5.097478 4.644230 16 H 4.901666 3.660752 3.777667 2.866476 2.772130 17 C 4.735453 3.399865 3.030171 2.498672 1.455300 18 C 5.256094 4.081263 3.291895 2.934453 2.489135 19 C 6.009017 5.029009 4.395051 4.279238 3.754005 20 C 6.248473 5.353153 5.097983 5.068308 4.248873 21 C 5.811368 4.854591 4.933184 4.839348 3.756863 22 C 5.072438 3.900236 4.013177 3.715632 2.487715 23 H 5.062794 3.912914 4.346153 4.020726 2.699649 24 H 6.331275 5.501974 5.798806 5.771643 4.625183 25 H 7.047081 6.282320 6.056943 6.116800 5.331865 26 H 6.686562 5.801869 4.998553 4.937193 4.625035 27 H 5.458612 4.294309 3.163412 2.683258 2.720960 28 H 4.719330 3.452503 2.150188 1.098016 2.092147 29 H 4.192688 2.911411 2.156840 1.087505 2.150414 30 H 2.933916 2.131496 1.094398 2.175867 2.914142 31 H 2.772741 2.177742 1.094718 2.153217 3.466430 32 O 2.393719 1.213346 2.357593 2.725448 2.556790 33 H 1.087349 2.140759 3.504928 4.658605 4.951922 34 H 1.095727 2.130143 2.858343 4.146721 4.963263 35 H 1.092666 2.146360 2.828431 4.296280 4.851834 6 7 8 9 10 6 C 0.000000 7 C 1.424636 0.000000 8 C 2.438059 1.375645 0.000000 9 C 2.815206 2.405205 1.397958 0.000000 10 C 2.444595 2.792878 2.419409 1.391978 0.000000 11 C 1.423659 2.430040 2.784620 2.399253 1.379672 12 H 2.165955 3.409915 3.859190 3.368536 2.122633 13 H 3.422734 3.874954 3.400692 2.150225 1.082154 14 H 3.898652 3.383602 2.153420 1.083452 2.147774 15 H 3.417216 2.131446 1.082165 2.152906 3.398033 16 H 2.166569 1.074486 2.118538 3.372251 3.864191 17 C 2.504054 3.819792 4.936890 5.121562 4.268700 18 C 3.673468 4.955192 6.089636 6.254221 5.337976 19 C 4.835480 6.185240 7.254978 7.266673 6.200631 20 C 5.134249 6.510218 7.485657 7.367527 6.223866 21 C 4.402126 5.720939 6.613218 6.468738 5.371212 22 C 3.056095 4.344614 5.282648 5.267356 4.298913 23 H 2.848442 3.945989 4.752454 4.729059 3.883840 24 H 5.092510 6.338031 7.117158 6.878679 5.779710 25 H 6.193168 7.573883 8.516110 8.329310 7.135289 26 H 5.744212 7.069128 8.145763 8.157742 7.084121 27 H 3.933331 5.069085 6.228072 6.500791 5.701387 28 H 3.162192 3.801925 5.040769 5.689307 5.317552 29 H 2.694168 2.680433 3.952666 4.942105 4.973233 30 H 4.294460 5.021176 6.388918 7.090773 6.633744 31 H 4.583249 4.831483 6.175197 7.151478 7.018251 32 O 3.133997 3.426648 4.637110 5.442717 5.285464 33 H 5.674223 5.793191 6.936606 7.857350 7.793105 34 H 5.824528 5.820493 7.052528 8.133617 8.162360 35 H 5.939911 6.331194 7.629459 8.495552 8.239787 11 12 13 14 15 11 C 0.000000 12 H 1.076727 0.000000 13 H 2.136033 2.442592 0.000000 14 H 3.379543 4.259315 2.475467 0.000000 15 H 3.866698 4.941249 4.292315 2.477693 0.000000 16 H 3.407849 4.309333 4.946242 4.261108 2.438597 17 C 2.892279 2.535513 4.886626 6.176053 5.901293 18 C 3.981482 3.431950 5.853468 7.294053 7.042727 19 C 4.892392 4.127478 6.541371 8.268212 8.248945 20 C 4.996450 4.163186 6.451824 8.323019 8.504463 21 C 4.214485 3.495718 5.626533 7.398763 7.616493 22 C 3.064249 2.581726 4.755258 6.250738 6.268365 23 H 2.835161 2.634895 4.380357 5.665219 5.692421 24 H 4.780279 4.092171 5.926359 7.733405 8.099987 25 H 5.967783 5.076812 7.261901 9.250378 9.543497 26 H 5.799959 5.009265 7.384292 9.148442 9.129604 27 H 4.391832 3.967220 6.273757 7.535831 7.117903 28 H 4.152118 4.247043 6.149789 6.722018 5.735108 29 H 4.032789 4.535277 5.976644 5.936216 4.434147 30 H 5.323933 5.271323 7.452758 8.170212 7.068509 31 H 5.868285 6.099162 7.970123 8.182423 6.625025 32 O 4.265333 4.631027 6.203932 6.440150 5.196888 33 H 6.799839 7.092597 8.694109 8.794480 7.285487 34 H 7.127941 7.469553 9.143203 9.098405 7.321767 35 H 7.055738 7.153608 9.109729 9.518580 8.109129 16 17 18 19 20 16 H 0.000000 17 C 4.171037 0.000000 18 C 5.237932 1.414667 0.000000 19 C 6.522330 2.423507 1.382776 0.000000 20 C 6.921396 2.793730 2.408459 1.395851 0.000000 21 C 6.176326 2.423302 2.793456 2.417593 1.391186 22 C 4.795384 1.406710 2.430675 2.789234 2.405289 23 H 4.424266 2.153133 3.407978 3.867347 3.382865 24 H 6.820111 3.402241 3.875406 3.399071 2.150204 25 H 7.995830 3.876753 3.386361 2.149631 1.083027 26 H 7.375680 3.405069 2.138522 1.082666 2.152208 27 H 5.259248 2.176385 1.083280 2.132281 3.385056 28 H 3.704621 2.750675 2.685093 4.018556 5.048760 29 H 2.202365 3.432131 3.979052 5.341614 6.106586 30 H 4.720368 2.865336 2.736235 3.624629 4.390775 31 H 4.212986 4.061018 4.151314 5.235686 6.053226 32 O 3.062319 3.099989 4.146787 5.099408 5.213233 33 H 5.172073 5.220100 5.915877 6.595197 6.626048 34 H 5.021460 5.463919 5.917130 6.774745 7.159550 35 H 5.768072 4.863976 5.131966 5.689749 5.939190 21 22 23 24 25 21 C 0.000000 22 C 1.386128 0.000000 23 H 2.140035 1.078364 0.000000 24 H 1.082292 2.140495 2.462767 0.000000 25 H 2.147634 3.385912 4.276637 2.476886 0.000000 26 H 3.396984 3.871371 4.949637 4.291681 2.474598 27 H 3.876355 3.418754 4.313489 4.958423 4.272573 28 H 5.092224 4.129997 4.640381 6.112448 6.052012 29 H 5.778647 4.557175 4.676053 6.660374 7.167288 30 H 4.465381 3.816126 4.374656 5.367573 5.267780 31 H 5.990282 5.101974 5.429971 6.865350 6.973405 32 O 4.434711 3.321448 3.046687 4.970209 6.178943 33 H 6.008200 5.295722 5.096298 6.359438 7.385036 34 H 6.785118 5.970654 5.964183 7.363154 7.982977 35 H 5.696468 5.187745 5.357078 6.222418 6.629358 26 27 28 29 30 26 H 0.000000 27 H 2.449543 0.000000 28 H 4.481193 2.057273 0.000000 29 H 5.989403 3.658357 1.746497 0.000000 30 H 4.123530 2.652211 2.409707 3.051624 0.000000 31 H 5.694777 3.800902 2.523562 2.398863 1.733795 32 O 6.017375 4.546900 3.766792 3.030086 2.965590 33 H 7.354051 6.257601 5.571727 4.894751 3.865722 34 H 7.382367 5.944154 4.911900 4.216478 3.376200 35 H 6.252045 5.339452 4.938754 4.779059 2.765966 31 32 33 34 35 31 H 0.000000 32 O 3.180525 0.000000 33 H 3.798837 2.548153 0.000000 34 H 2.625488 3.084792 1.782304 0.000000 35 H 2.987157 3.121718 1.792389 1.753645 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.408880 -3.380887 -1.007355 2 6 0 -1.431570 -2.374684 -0.468243 3 6 0 -1.577611 -1.953251 0.982476 4 6 0 -0.324259 -1.240066 1.500720 5 6 0 0.181560 -0.152542 0.602352 6 6 0 1.555165 -0.009573 0.237670 7 6 0 2.489696 -1.084714 0.220085 8 6 0 3.826833 -0.859076 -0.011331 9 6 0 4.291709 0.437771 -0.248741 10 6 0 3.405983 1.511594 -0.248713 11 6 0 2.064706 1.297079 -0.006939 12 1 0 1.405309 2.144729 0.070683 13 1 0 3.769503 2.516774 -0.417605 14 1 0 5.345843 0.608141 -0.432161 15 1 0 4.517894 -1.691704 -0.026979 16 1 0 2.135905 -2.095803 0.304061 17 6 0 -0.784735 0.881749 0.264102 18 6 0 -1.720502 1.326410 1.227376 19 6 0 -2.634067 2.312184 0.902232 20 6 0 -2.674587 2.831605 -0.392743 21 6 0 -1.776505 2.385383 -1.356969 22 6 0 -0.821030 1.436574 -1.028061 23 1 0 -0.136721 1.076954 -1.779903 24 1 0 -1.821563 2.775007 -2.365690 25 1 0 -3.409694 3.585419 -0.646377 26 1 0 -3.315509 2.684729 1.656561 27 1 0 -1.691619 0.946593 2.241476 28 1 0 -0.566038 -0.761658 2.459004 29 1 0 0.450467 -1.972180 1.716303 30 1 0 -2.455041 -1.304370 1.064796 31 1 0 -1.798052 -2.804110 1.635051 32 8 0 -0.555125 -1.872310 -1.140309 33 1 0 -2.222037 -3.564571 -2.062664 34 1 0 -2.303526 -4.318097 -0.449542 35 1 0 -3.435560 -3.040697 -0.852055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5221919 0.3627944 0.2531476 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1246.7027628284 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.08D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.79D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999929 -0.008708 -0.008023 -0.001479 Ang= -1.37 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) = -733.231797742 A.U. after 14 cycles NFock= 14 Conv=0.63D-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 -0.003230512 0.000460460 0.000880460 2 6 0.000965800 0.002761536 -0.002850400 3 6 0.000656216 0.007511963 -0.003739478 4 6 -0.004870037 -0.002104767 0.004744959 5 6 0.003601132 -0.002014302 -0.004601872 6 6 -0.002069140 0.001594153 0.008837141 7 6 0.007599944 -0.000769958 -0.004060990 8 6 -0.000577393 -0.001328142 0.001105959 9 6 0.000090846 0.000204431 0.000229243 10 6 -0.001548514 -0.000278032 0.001425573 11 6 -0.001441792 0.001142173 -0.002809790 12 1 0.002383826 -0.000341858 -0.000299303 13 1 0.000129462 0.000234158 0.000133007 14 1 -0.000187606 0.000184642 -0.000168274 15 1 -0.000172543 -0.000563533 -0.000070438 16 1 -0.003097581 0.002624324 -0.004278025 17 6 0.000246081 0.004039363 0.000622460 18 6 0.000873379 -0.003351351 0.001223153 19 6 0.000384448 0.000073154 0.000064214 20 6 0.000683393 0.000574180 -0.000488731 21 6 -0.000950695 0.000036261 0.000318896 22 6 0.002814144 0.000571975 -0.000534089 23 1 -0.001860479 -0.001669655 0.000386495 24 1 0.000217381 -0.000054124 0.000271378 25 1 0.000072367 0.000006606 0.000093276 26 1 -0.000021268 -0.000131072 -0.000341854 27 1 0.000471883 -0.001004088 0.000334356 28 1 -0.001817013 -0.000304482 -0.000321436 29 1 -0.000593784 -0.000068108 0.002602462 30 1 0.000088666 -0.002806614 -0.000717937 31 1 -0.000652763 -0.003055266 -0.000324009 32 8 -0.000515863 -0.000900601 0.002144366 33 1 0.000937555 -0.000321153 -0.000328170 34 1 0.000667189 -0.000686401 0.000213675 35 1 0.000723268 -0.000265869 0.000303725 ------------------------------------------------------------------- Cartesian Forces: Max 0.008837141 RMS 0.002169715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015926402 RMS 0.002385268 Search for a local minimum. Step number 35 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 34 35 DE= -1.01D-05 DEPred=-6.02D-04 R= 1.68D-02 Trust test= 1.68D-02 RLast= 7.45D-01 DXMaxT set to 1.93D-01 ITU= -1 0 -1 -1 1 1 1 0 0 -1 -1 0 0 1 1 1 0 1 1 1 ITU= 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00279 0.00492 0.00702 0.01301 Eigenvalues --- 0.01557 0.01699 0.01806 0.01897 0.01999 Eigenvalues --- 0.02040 0.02103 0.02134 0.02193 0.02200 Eigenvalues --- 0.02226 0.02237 0.02247 0.02278 0.02292 Eigenvalues --- 0.02294 0.02314 0.02575 0.02781 0.03076 Eigenvalues --- 0.03834 0.04283 0.04824 0.05478 0.06030 Eigenvalues --- 0.07225 0.07430 0.09145 0.09562 0.12969 Eigenvalues --- 0.14332 0.15525 0.15899 0.15975 0.15986 Eigenvalues --- 0.15995 0.16000 0.16002 0.16009 0.16024 Eigenvalues --- 0.16040 0.16093 0.16131 0.16371 0.21648 Eigenvalues --- 0.21764 0.21994 0.22028 0.22586 0.23109 Eigenvalues --- 0.23480 0.23930 0.24797 0.25189 0.25831 Eigenvalues --- 0.27072 0.29095 0.29897 0.30675 0.31317 Eigenvalues --- 0.32606 0.33804 0.34335 0.34374 0.34409 Eigenvalues --- 0.34560 0.34850 0.35085 0.35292 0.35576 Eigenvalues --- 0.35579 0.35599 0.35612 0.35673 0.35679 Eigenvalues --- 0.36327 0.37160 0.38000 0.39423 0.39935 Eigenvalues --- 0.40494 0.42495 0.43484 0.44853 0.45143 Eigenvalues --- 0.45633 0.46834 0.47523 0.48183 0.49290 Eigenvalues --- 0.49893 0.99991 1.58753 4.26467 RFO step: Lambda=-5.92545622D-04 EMin= 8.71834308D-04 Quartic linear search produced a step of -0.44737. Iteration 1 RMS(Cart)= 0.07652088 RMS(Int)= 0.00313221 Iteration 2 RMS(Cart)= 0.00392124 RMS(Int)= 0.00002657 Iteration 3 RMS(Cart)= 0.00001672 RMS(Int)= 0.00002437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83976 -0.00042 0.00082 -0.00137 -0.00055 2.83921 R2 2.05479 0.00008 0.00022 -0.00029 -0.00007 2.05472 R3 2.07062 -0.00093 0.00012 -0.00076 -0.00064 2.06998 R4 2.06484 0.00034 -0.00040 0.00079 0.00040 2.06524 R5 2.86810 -0.00090 0.00158 0.00541 0.00698 2.87509 R6 2.29289 0.00233 -0.00015 -0.00027 -0.00043 2.29247 R7 2.89573 0.00291 0.00267 -0.00009 0.00258 2.89831 R8 2.06811 0.00012 0.00004 -0.00086 -0.00082 2.06729 R9 2.06872 -0.00107 -0.00031 -0.00002 -0.00033 2.06839 R10 2.83183 0.00156 -0.00145 0.00520 0.00375 2.83558 R11 2.07495 -0.00110 0.00097 -0.00028 0.00069 2.07564 R12 2.05509 0.00110 -0.00072 -0.00067 -0.00139 2.05370 R13 2.69922 -0.00100 -0.00189 0.00716 0.00527 2.70448 R14 2.75012 0.00274 -0.00279 -0.00061 -0.00340 2.74672 R15 2.69217 -0.00530 0.00063 -0.00212 -0.00150 2.69067 R16 2.69033 -0.00205 0.00069 -0.00250 -0.00181 2.68852 R17 2.59959 0.00125 0.00035 0.00156 0.00190 2.60149 R18 2.03048 0.00529 0.00109 0.00054 0.00163 2.03212 R19 2.64176 0.00041 -0.00016 -0.00042 -0.00058 2.64118 R20 2.04500 0.00018 0.00001 0.00000 0.00001 2.04501 R21 2.63046 0.00070 0.00107 -0.00095 0.00012 2.63058 R22 2.04743 -0.00010 0.00004 -0.00005 -0.00000 2.04742 R23 2.60720 0.00224 -0.00041 0.00091 0.00049 2.60770 R24 2.04498 0.00016 0.00009 -0.00011 -0.00001 2.04496 R25 2.03472 0.00236 0.00184 -0.00291 -0.00107 2.03365 R26 2.67333 -0.00166 0.00022 -0.00091 -0.00069 2.67264 R27 2.65830 0.00156 0.00155 0.00110 0.00265 2.66095 R28 2.61307 0.00049 -0.00065 0.00059 -0.00006 2.61301 R29 2.04710 -0.00115 -0.00005 -0.00183 -0.00188 2.04523 R30 2.63778 -0.00072 0.00057 -0.00110 -0.00054 2.63724 R31 2.04594 0.00003 -0.00002 -0.00005 -0.00006 2.04588 R32 2.62896 0.00021 0.00023 0.00039 0.00063 2.62959 R33 2.04663 0.00005 0.00001 0.00004 0.00004 2.04667 R34 2.61940 -0.00023 0.00000 -0.00157 -0.00157 2.61783 R35 2.04524 0.00019 0.00009 -0.00015 -0.00007 2.04517 R36 2.03781 0.00243 0.00166 -0.00310 -0.00144 2.03637 A1 1.92788 0.00028 -0.00128 0.00179 0.00051 1.92839 A2 1.90450 0.00081 -0.00210 0.00665 0.00455 1.90905 A3 1.93010 -0.00099 0.00399 -0.00868 -0.00469 1.92541 A4 1.91035 0.00006 -0.00268 0.00473 0.00206 1.91241 A5 1.93049 -0.00045 0.00066 -0.00337 -0.00271 1.92778 A6 1.85906 0.00032 0.00135 -0.00092 0.00043 1.85949 A7 2.05585 0.00250 -0.00247 0.00000 -0.00247 2.05338 A8 2.15112 -0.00108 -0.00134 -0.00172 -0.00306 2.14806 A9 2.07599 -0.00142 0.00381 0.00173 0.00554 2.08153 A10 1.95390 -0.00551 0.00154 -0.00175 -0.00024 1.95366 A11 1.88986 0.00002 -0.00556 0.00816 0.00260 1.89246 A12 1.95341 -0.00022 -0.00255 -0.01374 -0.01626 1.93715 A13 1.93305 0.00306 0.00164 0.00509 0.00671 1.93976 A14 1.90164 0.00342 0.00460 -0.00058 0.00398 1.90562 A15 1.82818 -0.00036 0.00012 0.00329 0.00341 1.83159 A16 1.99445 0.00300 0.00670 0.00840 0.01512 2.00957 A17 1.89425 -0.00044 0.00212 -0.00123 0.00100 1.89525 A18 1.91389 0.00030 -0.00497 0.00706 0.00207 1.91596 A19 1.85598 0.00024 0.00230 -0.01383 -0.01150 1.84448 A20 1.94652 -0.00313 -0.00602 -0.00035 -0.00647 1.94005 A21 1.85165 -0.00013 -0.00016 -0.00154 -0.00177 1.84988 A22 2.15352 -0.01593 -0.00266 -0.01354 -0.01610 2.13742 A23 2.01639 0.01489 0.00496 0.01042 0.01548 2.03187 A24 2.10372 0.00114 -0.00031 0.00091 0.00070 2.10442 A25 2.16331 -0.01207 -0.00371 -0.00211 -0.00580 2.15751 A26 2.07136 0.00798 0.00303 0.00053 0.00359 2.07495 A27 2.04401 0.00413 0.00138 0.00116 0.00256 2.04657 A28 2.11286 -0.00099 -0.00080 -0.00156 -0.00237 2.11049 A29 2.08655 0.00020 -0.00066 0.00295 0.00227 2.08883 A30 2.08007 0.00082 0.00140 -0.00050 0.00089 2.08096 A31 2.09897 -0.00051 -0.00027 0.00125 0.00098 2.09996 A32 2.09087 0.00023 0.00033 -0.00189 -0.00157 2.08931 A33 2.09318 0.00029 -0.00006 0.00072 0.00066 2.09384 A34 2.09907 0.00012 0.00072 -0.00095 -0.00023 2.09883 A35 2.09228 -0.00031 -0.00030 0.00075 0.00044 2.09272 A36 2.09184 0.00020 -0.00042 0.00020 -0.00022 2.09162 A37 2.09285 -0.00022 0.00006 -0.00023 -0.00017 2.09267 A38 2.09764 0.00016 -0.00033 0.00061 0.00028 2.09792 A39 2.09249 0.00006 0.00027 -0.00037 -0.00009 2.09239 A40 2.11854 -0.00253 -0.00108 0.00038 -0.00071 2.11783 A41 2.08400 0.00124 0.00006 0.00091 0.00097 2.08497 A42 2.07784 0.00130 0.00100 -0.00106 -0.00006 2.07778 A43 2.09941 0.00572 0.00034 0.00583 0.00617 2.10558 A44 2.10708 -0.00354 -0.00008 -0.00283 -0.00291 2.10417 A45 2.07651 -0.00217 -0.00025 -0.00307 -0.00333 2.07318 A46 2.09554 0.00171 0.00036 0.00200 0.00237 2.09790 A47 2.10551 -0.00077 -0.00109 0.00050 -0.00059 2.10491 A48 2.08024 -0.00093 0.00081 -0.00247 -0.00166 2.07858 A49 2.09741 0.00007 -0.00015 0.00011 -0.00004 2.09737 A50 2.09130 0.00001 -0.00009 0.00021 0.00013 2.09142 A51 2.09447 -0.00009 0.00024 -0.00033 -0.00009 2.09438 A52 2.10008 -0.00079 0.00034 -0.00104 -0.00070 2.09937 A53 2.08975 0.00041 0.00001 0.00028 0.00030 2.09005 A54 2.09336 0.00037 -0.00036 0.00076 0.00041 2.09377 A55 2.09449 0.00012 -0.00018 0.00033 0.00015 2.09463 A56 2.09860 -0.00015 -0.00005 -0.00004 -0.00009 2.09851 A57 2.09010 0.00003 0.00023 -0.00030 -0.00006 2.09003 A58 2.10102 0.00107 -0.00013 0.00200 0.00187 2.10289 A59 2.08579 -0.00086 0.00017 0.00012 0.00029 2.08608 A60 2.09470 -0.00021 -0.00008 -0.00206 -0.00214 2.09256 D1 3.10045 -0.00075 -0.05580 0.10449 0.04869 -3.13405 D2 -0.01811 -0.00080 -0.05550 0.10362 0.04813 0.03002 D3 -1.08188 0.00002 -0.06120 0.11566 0.05446 -1.02742 D4 2.08274 -0.00004 -0.06089 0.11480 0.05391 2.13665 D5 0.95750 0.00032 -0.05851 0.11349 0.05497 1.01247 D6 -2.16107 0.00026 -0.05820 0.11262 0.05442 -2.10665 D7 2.87080 0.00006 -0.00739 0.06288 0.05551 2.92631 D8 -1.27646 0.00035 -0.00815 0.07376 0.06562 -1.21084 D9 0.72990 -0.00019 -0.01266 0.07504 0.06235 0.79225 D10 -0.29280 0.00011 -0.00775 0.06366 0.05593 -0.23687 D11 1.84312 0.00041 -0.00851 0.07454 0.06604 1.90916 D12 -2.43370 -0.00014 -0.01302 0.07582 0.06277 -2.37093 D13 0.85057 -0.00112 0.08999 0.00111 0.09114 0.94171 D14 2.91823 0.00075 0.09873 -0.01196 0.08678 3.00501 D15 -1.34947 0.00052 0.09701 -0.01066 0.08634 -1.26313 D16 -1.26053 0.00049 0.09489 -0.01167 0.08325 -1.17728 D17 0.80713 0.00237 0.10363 -0.02474 0.07889 0.88602 D18 2.82261 0.00213 0.10192 -0.02344 0.07846 2.90107 D19 3.02063 -0.00273 0.09115 -0.01811 0.07304 3.09367 D20 -1.19490 -0.00086 0.09989 -0.03118 0.06868 -1.12621 D21 0.82058 -0.00110 0.09817 -0.02988 0.06825 0.88883 D22 -2.32395 0.00156 0.00695 0.00471 0.01162 -2.31233 D23 0.96543 0.00050 -0.01070 0.02147 0.01076 0.97618 D24 1.86997 0.00016 -0.00143 0.01075 0.00938 1.87935 D25 -1.12384 -0.00090 -0.01908 0.02751 0.00851 -1.11533 D26 -0.14105 0.00178 0.00053 0.02070 0.02117 -0.11988 D27 -3.13486 0.00072 -0.01713 0.03747 0.02031 -3.11455 D28 0.44165 -0.00042 0.01256 -0.00072 0.01179 0.45345 D29 -2.59498 -0.00122 0.00345 0.00409 0.00749 -2.58748 D30 -2.85482 0.00170 0.03136 -0.01761 0.01380 -2.84101 D31 0.39174 0.00090 0.02226 -0.01279 0.00950 0.40124 D32 0.64907 -0.00031 -0.00936 -0.03057 -0.03997 0.60911 D33 -2.47159 -0.00040 -0.00953 -0.02667 -0.03622 -2.50781 D34 -2.34929 0.00027 -0.02630 -0.01297 -0.03924 -2.38853 D35 0.81323 0.00017 -0.02647 -0.00906 -0.03550 0.77774 D36 -3.02753 -0.00158 -0.01126 0.00181 -0.00947 -3.03700 D37 0.20716 -0.00197 -0.01063 -0.00935 -0.02001 0.18715 D38 0.01061 -0.00056 -0.00221 -0.00297 -0.00517 0.00544 D39 -3.03788 -0.00095 -0.00158 -0.01413 -0.01571 -3.05359 D40 3.04239 -0.00006 0.00911 -0.00545 0.00363 3.04602 D41 -0.01804 -0.00027 0.00943 -0.00864 0.00077 -0.01728 D42 -0.00141 0.00020 0.00088 -0.00077 0.00011 -0.00129 D43 -3.06184 -0.00002 0.00120 -0.00396 -0.00275 -3.06459 D44 -0.01179 0.00058 0.00153 0.00545 0.00697 -0.00481 D45 -3.13423 0.00032 0.00189 0.00006 0.00195 -3.13228 D46 3.03705 0.00094 0.00080 0.01675 0.01754 3.05459 D47 -0.08540 0.00069 0.00115 0.01136 0.01251 -0.07289 D48 0.00353 -0.00020 0.00055 -0.00418 -0.00363 -0.00011 D49 -3.13956 -0.00030 0.00092 -0.00759 -0.00668 3.13695 D50 3.12595 0.00005 0.00019 0.00118 0.00138 3.12733 D51 -0.01713 -0.00005 0.00056 -0.00223 -0.00166 -0.01880 D52 0.00563 -0.00016 -0.00186 0.00047 -0.00139 0.00424 D53 3.12522 -0.00009 -0.00191 0.00129 -0.00063 3.12459 D54 -3.13448 -0.00006 -0.00223 0.00388 0.00165 -3.13282 D55 -0.01488 0.00001 -0.00228 0.00470 0.00241 -0.01247 D56 -0.00656 0.00015 0.00112 0.00198 0.00309 -0.00347 D57 3.05415 0.00036 0.00076 0.00524 0.00599 3.06014 D58 -3.12622 0.00008 0.00118 0.00115 0.00233 -3.12389 D59 -0.06551 0.00028 0.00082 0.00441 0.00522 -0.06029 D60 3.13830 -0.00007 -0.00094 0.00556 0.00462 -3.14026 D61 0.06349 -0.00010 -0.00246 0.00508 0.00262 0.06611 D62 -0.02386 0.00000 -0.00078 0.00172 0.00094 -0.02291 D63 -3.09867 -0.00003 -0.00230 0.00124 -0.00106 -3.09972 D64 3.09948 0.00037 0.00090 0.00017 0.00108 3.10056 D65 0.02018 0.00039 0.00167 -0.00089 0.00079 0.02097 D66 -0.02145 0.00018 0.00073 0.00392 0.00465 -0.01681 D67 -3.10075 0.00020 0.00150 0.00286 0.00435 -3.09640 D68 0.04784 -0.00014 -0.00023 -0.00462 -0.00485 0.04299 D69 -3.08811 -0.00016 -0.00069 -0.00308 -0.00377 -3.09188 D70 3.12362 -0.00011 0.00119 -0.00404 -0.00285 3.12077 D71 -0.01234 -0.00013 0.00073 -0.00250 -0.00177 -0.01410 D72 -0.02681 0.00017 0.00130 0.00197 0.00327 -0.02354 D73 3.11443 0.00015 0.00189 0.00009 0.00197 3.11641 D74 3.10913 0.00018 0.00176 0.00043 0.00219 3.11132 D75 -0.03281 0.00017 0.00235 -0.00145 0.00089 -0.03192 D76 -0.01869 0.00006 -0.00134 0.00375 0.00240 -0.01629 D77 3.12081 0.00004 -0.00053 0.00047 -0.00007 3.12075 D78 3.12325 0.00008 -0.00193 0.00563 0.00370 3.12695 D79 -0.02043 0.00006 -0.00112 0.00235 0.00124 -0.01919 D80 0.04263 -0.00020 0.00030 -0.00663 -0.00632 0.03631 D81 3.12161 -0.00025 -0.00046 -0.00548 -0.00594 3.11567 D82 -3.09689 -0.00018 -0.00050 -0.00336 -0.00387 -3.10075 D83 -0.01791 -0.00023 -0.00127 -0.00222 -0.00348 -0.02139 Item Value Threshold Converged? Maximum Force 0.015926 0.000450 NO RMS Force 0.002385 0.000300 NO Maximum Displacement 0.460230 0.001800 NO RMS Displacement 0.076782 0.001200 NO Predicted change in Energy=-5.749636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560174 -1.352709 0.787040 2 6 0 0.800797 -0.723909 2.130191 3 6 0 1.301384 0.712546 2.157823 4 6 0 1.214635 1.322622 3.562305 5 6 0 1.892046 0.532721 4.643389 6 6 0 1.259067 0.241426 5.893461 7 6 0 -0.152643 0.169052 6.064234 8 6 0 -0.706618 0.006077 7.313922 9 6 0 0.113254 -0.097283 8.441112 10 6 0 1.497708 -0.036377 8.309355 11 6 0 2.063275 0.131697 7.061917 12 1 0 3.129722 0.252953 6.983743 13 1 0 2.131173 -0.100698 9.184357 14 1 0 -0.330033 -0.221086 9.421945 15 1 0 -1.781827 -0.055140 7.420105 16 1 0 -0.793944 0.165623 5.201043 17 6 0 3.299596 0.232709 4.439775 18 6 0 4.147577 1.159744 3.790329 19 6 0 5.484916 0.864294 3.600016 20 6 0 5.994269 -0.371363 4.001653 21 6 0 5.167385 -1.303367 4.621294 22 6 0 3.837026 -0.999285 4.859472 23 1 0 3.192485 -1.731286 5.317690 24 1 0 5.558521 -2.268772 4.915032 25 1 0 7.037544 -0.604717 3.828099 26 1 0 6.138637 1.596827 3.143795 27 1 0 3.775209 2.130589 3.490082 28 1 0 1.715179 2.300254 3.550929 29 1 0 0.176072 1.520936 3.813561 30 1 0 2.329320 0.727833 1.783834 31 1 0 0.737339 1.337832 1.458612 32 8 0 0.636177 -1.314745 3.176840 33 1 0 0.199109 -2.371738 0.903071 34 1 0 -0.179631 -0.761732 0.236304 35 1 0 1.476327 -1.337650 0.191378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502446 0.000000 3 C 2.587221 1.521431 0.000000 4 C 3.909963 2.531897 1.533717 0.000000 5 C 4.494458 3.014316 2.561105 1.500524 0.000000 6 C 5.394928 3.912043 3.765466 2.570067 1.431151 7 C 5.538288 4.145252 4.203525 3.075682 2.516308 8 C 6.786107 5.447591 5.578219 4.415782 3.763264 9 C 7.769212 6.379115 6.445712 5.199224 4.240720 10 C 7.693953 6.256233 6.200063 4.945856 3.730775 11 C 6.620940 5.162154 4.996799 3.792858 2.457523 12 H 6.897815 5.471299 5.181077 4.064233 2.662212 13 H 8.634263 7.205522 7.121945 5.871401 4.591165 14 H 8.754120 7.396032 7.503377 6.253352 5.323576 15 H 7.153055 5.924558 6.147124 5.075394 4.642528 16 H 4.860287 3.572758 3.735065 2.838749 2.767721 17 C 4.833266 3.534585 3.070896 2.510961 1.453501 18 C 5.310520 4.183914 3.311476 2.946297 2.491644 19 C 6.089419 5.159820 4.427741 4.294972 3.755966 20 C 6.389536 5.531619 5.157299 5.089942 4.249403 21 C 5.994191 5.060479 5.007849 4.862253 3.754937 22 C 5.239024 4.091881 4.081513 3.735080 2.485293 23 H 5.253491 4.110368 4.419653 4.039754 2.696581 24 H 6.546981 5.725196 5.883338 5.796320 4.622250 25 H 7.194710 6.464836 6.117886 6.139344 5.332411 26 H 6.735971 5.908108 5.015288 4.949357 4.627596 27 H 5.456762 4.341035 3.147312 2.685995 2.725730 28 H 4.724114 3.464123 2.152391 1.098380 2.085408 29 H 4.191086 2.874603 2.159002 1.086772 2.147033 30 H 2.907255 2.136328 1.093963 2.181572 2.899368 31 H 2.778742 2.169290 1.094543 2.157213 3.482004 32 O 2.391310 1.213120 2.364488 2.727434 2.672284 33 H 1.087313 2.140839 3.507451 4.663809 5.029104 34 H 1.095389 2.132951 2.838862 4.165428 5.038834 35 H 1.092876 2.142899 2.846193 4.302172 4.846804 6 7 8 9 10 6 C 0.000000 7 C 1.423842 0.000000 8 C 2.436600 1.376652 0.000000 9 C 2.813919 2.406489 1.397652 0.000000 10 C 2.443495 2.793999 2.419038 1.392043 0.000000 11 C 1.422702 2.430444 2.784168 2.399415 1.379934 12 H 2.165225 3.409759 3.858429 3.368334 2.122364 13 H 3.421639 3.876048 3.400439 2.150447 1.082148 14 H 3.897352 3.384952 2.153412 1.083450 2.147699 15 H 3.415498 2.131405 1.082171 2.153035 3.398009 16 H 2.167959 1.075350 2.120693 3.374934 3.867050 17 C 2.505402 3.815871 4.935771 5.125658 4.277015 18 C 3.689168 4.964272 6.108180 6.283762 5.373463 19 C 4.848263 6.191753 7.270814 7.294902 6.235937 20 C 5.135814 6.506213 7.484348 7.373619 6.235990 21 C 4.390870 5.705505 6.593088 6.449023 5.354773 22 C 3.042099 4.328269 5.261157 5.244829 4.278001 23 H 2.821561 3.918991 4.712364 4.680534 3.833411 24 H 5.073827 6.315144 7.083896 6.841019 5.744146 25 H 6.194552 7.569531 8.514463 8.335657 7.148038 26 H 5.762637 7.081505 8.171779 8.199807 7.133625 27 H 3.959310 5.089392 6.262753 6.548743 5.753968 28 H 3.151868 3.787807 5.028764 5.676993 5.305635 29 H 2.671331 2.645973 3.914903 4.902735 4.938027 30 H 4.274467 4.979377 6.349781 7.064780 6.622539 31 H 4.598064 4.834239 6.176021 7.155721 7.028463 32 O 3.192129 3.340798 4.545670 5.428464 5.359027 33 H 5.732026 5.763414 6.897344 7.874172 7.873583 34 H 5.922804 5.901851 7.138622 8.236878 8.277304 35 H 5.920679 6.278067 7.569775 8.453082 8.221637 11 12 13 14 15 11 C 0.000000 12 H 1.076162 0.000000 13 H 2.136205 2.442309 0.000000 14 H 3.379661 4.259043 2.475575 0.000000 15 H 3.866266 4.940510 4.292578 2.478429 0.000000 16 H 3.409942 4.310546 4.949144 4.263892 2.439033 17 C 2.900745 2.549714 4.897697 6.180789 5.897973 18 C 4.013039 3.472203 5.894925 7.326034 7.057552 19 C 4.922305 4.167768 6.585110 8.299791 8.260992 20 C 5.007095 4.181897 6.469713 8.330602 8.500204 21 C 4.201375 3.486455 5.611288 7.378292 7.594929 22 C 3.045665 2.565327 4.735190 6.227851 6.246579 23 H 2.790725 2.591693 4.328547 5.615491 5.654501 24 H 4.752695 4.066660 5.888497 7.692876 8.065746 25 H 5.978565 5.095563 7.281210 9.258481 9.538649 26 H 5.840109 5.060116 7.445117 9.195851 9.151479 27 H 4.436699 4.018437 6.332951 7.587515 7.148646 28 H 4.141358 4.239881 6.137845 6.708866 5.722539 29 H 4.005414 4.514631 5.941176 5.894468 4.395969 30 H 5.318300 5.282538 7.449394 8.143301 7.020123 31 H 5.883017 6.117805 7.981183 8.184387 6.620118 32 O 4.384361 4.813310 6.308659 6.413344 5.043673 33 H 6.904613 7.242380 8.801715 8.802074 7.194613 34 H 7.240016 7.583491 9.265227 9.202767 7.394139 35 H 7.050375 7.169376 9.101239 9.471696 8.032116 16 17 18 19 20 16 H 0.000000 17 C 4.164265 0.000000 18 C 5.234216 1.414300 0.000000 19 C 6.517324 2.424813 1.382746 0.000000 20 C 6.914241 2.796089 2.408157 1.395565 0.000000 21 C 6.166967 2.425100 2.792387 2.417144 1.391517 22 C 4.787438 1.408114 2.429180 2.788315 2.404961 23 H 4.416275 2.153946 3.406330 3.865576 3.381025 24 H 6.808957 3.403824 3.874331 3.398645 2.150418 25 H 7.988154 3.879134 3.386245 2.149574 1.083050 26 H 7.371655 3.405956 2.138544 1.082633 2.151869 27 H 5.259814 2.174873 1.082287 2.130419 3.383148 28 H 3.684457 2.752302 2.697153 4.034266 5.064711 29 H 2.168619 3.436289 3.987963 5.353560 6.121078 30 H 4.663494 2.870646 2.742011 3.643477 4.422534 31 H 4.210070 4.083355 4.135014 5.229659 6.084712 32 O 2.886890 3.329177 4.339284 5.332688 5.502675 33 H 5.088901 5.376285 6.033077 6.759081 6.869250 34 H 5.087829 5.546450 5.920126 6.785692 7.242050 35 H 5.701816 4.882542 5.130789 5.704047 5.988631 21 22 23 24 25 21 C 0.000000 22 C 1.385298 0.000000 23 H 2.137361 1.077600 0.000000 24 H 1.082256 2.139680 2.459502 0.000000 25 H 2.148200 3.385665 4.274636 2.477501 0.000000 26 H 3.396683 3.870499 4.947926 4.291466 2.474490 27 H 3.874254 3.416893 4.312052 4.956315 4.270711 28 H 5.103870 4.135393 4.642972 6.124382 6.069863 29 H 5.791574 4.565964 4.683813 6.674270 7.183203 30 H 4.497951 3.836100 4.390952 5.404792 5.303025 31 H 6.050106 5.161010 5.508149 6.942494 7.005750 32 O 4.755883 3.629903 3.360276 5.306689 6.473467 33 H 6.296854 5.547178 5.372089 6.695501 7.644759 34 H 6.936288 6.128919 6.175086 7.555664 8.063080 35 H 5.766215 5.241993 5.420260 6.312226 6.685062 26 27 28 29 30 26 H 0.000000 27 H 2.447572 0.000000 28 H 4.497505 2.067901 0.000000 29 H 6.000545 3.664711 1.745040 0.000000 30 H 4.137094 2.640001 2.443829 3.063541 0.000000 31 H 5.664004 3.739517 2.502043 2.427825 1.735589 32 O 6.225385 4.671399 3.791095 2.942481 2.996552 33 H 7.486545 6.304924 5.580065 4.860493 3.862755 34 H 7.344169 5.881612 4.894160 4.258388 3.302800 35 H 6.250204 5.309895 4.957618 4.793995 2.744036 31 32 33 34 35 31 H 0.000000 32 O 3.162072 0.000000 33 H 3.789356 2.545248 0.000000 34 H 2.596736 3.101309 1.783295 0.000000 35 H 3.051260 3.101510 1.790847 1.753824 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.386264 -3.472485 -0.978561 2 6 0 -1.378538 -2.490973 -0.450861 3 6 0 -1.581690 -1.960416 0.960517 4 6 0 -0.342691 -1.219091 1.477827 5 6 0 0.155732 -0.115184 0.592089 6 6 0 1.536279 0.024622 0.241747 7 6 0 2.455838 -1.062037 0.211577 8 6 0 3.796921 -0.847855 -0.013791 9 6 0 4.279120 0.447109 -0.223516 10 6 0 3.406709 1.531724 -0.206366 11 6 0 2.061275 1.328779 0.023496 12 1 0 1.411283 2.182172 0.109261 13 1 0 3.783226 2.535577 -0.353189 14 1 0 5.336521 0.608424 -0.395980 15 1 0 4.477185 -1.689034 -0.041244 16 1 0 2.091111 -2.070574 0.290357 17 6 0 -0.801939 0.924422 0.253341 18 6 0 -1.778751 1.337279 1.189092 19 6 0 -2.686398 2.326042 0.856658 20 6 0 -2.676623 2.886100 -0.421560 21 6 0 -1.736462 2.474092 -1.361063 22 6 0 -0.792505 1.518034 -1.023499 23 1 0 -0.080498 1.182887 -1.759667 24 1 0 -1.741763 2.894964 -2.358118 25 1 0 -3.405685 3.643464 -0.682073 26 1 0 -3.401795 2.669968 1.592876 27 1 0 -1.789048 0.928833 2.191295 28 1 0 -0.594397 -0.741478 2.434366 29 1 0 0.447250 -1.932242 1.698013 30 1 0 -2.460484 -1.308900 0.961935 31 1 0 -1.830482 -2.771392 1.652215 32 8 0 -0.436646 -2.093488 -1.103936 33 1 0 -2.125904 -3.779291 -1.988676 34 1 0 -2.415511 -4.350588 -0.324377 35 1 0 -3.387928 -3.035867 -0.958264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5021625 0.3666157 0.2484083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1241.1231429820 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.01D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 4.35D-07 NBFU= 586 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 0.003683 0.005019 -0.002477 Ang= 0.77 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) = -733.232197090 A.U. after 14 cycles NFock= 14 Conv=0.28D-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 -0.003393493 0.001572043 -0.000300879 2 6 0.001695360 0.001950654 -0.000841320 3 6 0.000612533 0.004627257 -0.002450862 4 6 -0.002442373 -0.002132481 0.004267282 5 6 0.001555276 0.000669891 -0.001684363 6 6 -0.001067352 0.001170801 0.005160910 7 6 0.005965643 -0.000167950 -0.002567923 8 6 -0.000684360 -0.000774674 0.000058715 9 6 0.000111771 0.000123319 0.000251763 10 6 -0.001004447 -0.000241492 0.001064280 11 6 -0.001509380 0.000439870 -0.001564978 12 1 0.002755160 0.000069577 -0.000219357 13 1 0.000106220 0.000279964 0.000148491 14 1 -0.000206776 0.000021236 -0.000189692 15 1 -0.000146806 -0.000519117 0.000039969 16 1 -0.002209897 0.001530277 -0.003657101 17 6 -0.002386221 0.002260393 -0.000416803 18 6 0.001615159 -0.002592113 0.000275584 19 6 -0.000389806 0.000723296 0.000187824 20 6 0.000484099 -0.000098860 -0.000193319 21 6 -0.000331457 -0.000190867 -0.000000788 22 6 0.002562155 0.000291676 -0.000741357 23 1 -0.002139776 -0.002030310 0.000760644 24 1 0.000213467 -0.000069806 0.000203001 25 1 0.000064979 -0.000012541 0.000138210 26 1 -0.000053532 -0.000079076 -0.000254822 27 1 0.000137227 -0.000463728 0.000170793 28 1 -0.001688028 -0.000076871 -0.000948259 29 1 -0.000713321 -0.000072099 0.001956503 30 1 0.000053148 -0.002111354 -0.000560442 31 1 -0.000600793 -0.001872238 0.000044560 32 8 0.000888922 -0.000480415 0.001689260 33 1 0.000973699 -0.000406348 -0.000051126 34 1 0.000550342 -0.000899530 0.000047843 35 1 0.000622658 -0.000438388 0.000177757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005965643 RMS 0.001555201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011824246 RMS 0.001925118 Search for a local minimum. Step number 36 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 36 DE= -3.99D-04 DEPred=-5.75D-04 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 3.2458D-01 9.8305D-01 Trust test= 6.95D-01 RLast= 3.28D-01 DXMaxT set to 3.25D-01 ITU= 1 -1 0 -1 -1 1 1 1 0 0 -1 -1 0 0 1 1 1 0 1 1 ITU= 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00231 0.00472 0.01201 0.01415 Eigenvalues --- 0.01536 0.01671 0.01835 0.01901 0.02001 Eigenvalues --- 0.02041 0.02111 0.02146 0.02192 0.02203 Eigenvalues --- 0.02225 0.02237 0.02250 0.02268 0.02291 Eigenvalues --- 0.02292 0.02305 0.02606 0.03000 0.03415 Eigenvalues --- 0.03839 0.04224 0.04837 0.05455 0.06002 Eigenvalues --- 0.07066 0.07436 0.09057 0.09844 0.13015 Eigenvalues --- 0.14772 0.15571 0.15889 0.15970 0.15990 Eigenvalues --- 0.15996 0.16000 0.16003 0.16012 0.16038 Eigenvalues --- 0.16046 0.16100 0.16144 0.16322 0.21460 Eigenvalues --- 0.21807 0.22002 0.22030 0.22538 0.22777 Eigenvalues --- 0.23480 0.23816 0.24818 0.25007 0.25833 Eigenvalues --- 0.27089 0.29212 0.29887 0.30249 0.31061 Eigenvalues --- 0.31987 0.33799 0.34341 0.34360 0.34375 Eigenvalues --- 0.34558 0.34722 0.35085 0.35294 0.35576 Eigenvalues --- 0.35580 0.35599 0.35612 0.35673 0.35678 Eigenvalues --- 0.36148 0.37160 0.38115 0.39431 0.39922 Eigenvalues --- 0.40331 0.42682 0.43442 0.44860 0.45141 Eigenvalues --- 0.45640 0.46803 0.47533 0.48310 0.49363 Eigenvalues --- 0.50072 0.99955 1.46371 3.44372 RFO step: Lambda=-1.93545979D-03 EMin= 8.30995877D-04 Quartic linear search produced a step of -0.13342. Iteration 1 RMS(Cart)= 0.11920252 RMS(Int)= 0.00365147 Iteration 2 RMS(Cart)= 0.00761218 RMS(Int)= 0.00020782 Iteration 3 RMS(Cart)= 0.00001774 RMS(Int)= 0.00020767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83921 0.00039 0.00007 0.00058 0.00066 2.83987 R2 2.05472 0.00005 0.00001 0.00002 0.00003 2.05476 R3 2.06998 -0.00088 0.00009 -0.00323 -0.00314 2.06684 R4 2.06524 0.00042 -0.00005 0.00204 0.00199 2.06723 R5 2.87509 -0.00168 -0.00093 0.00882 0.00789 2.88297 R6 2.29247 0.00157 0.00006 0.00141 0.00147 2.29393 R7 2.89831 0.00136 -0.00034 0.01380 0.01345 2.91176 R8 2.06729 0.00021 0.00011 0.00041 0.00052 2.06781 R9 2.06839 -0.00079 0.00004 -0.00581 -0.00577 2.06262 R10 2.83558 -0.00081 -0.00050 -0.01283 -0.01333 2.82225 R11 2.07564 -0.00083 -0.00009 0.00545 0.00536 2.08100 R12 2.05370 0.00112 0.00018 -0.00244 -0.00226 2.05144 R13 2.70448 -0.00262 -0.00070 -0.00779 -0.00849 2.69599 R14 2.74672 0.00023 0.00045 -0.00530 -0.00485 2.74187 R15 2.69067 -0.00445 0.00020 -0.00245 -0.00220 2.68847 R16 2.68852 -0.00094 0.00024 0.00328 0.00355 2.69207 R17 2.60149 0.00039 -0.00025 0.00219 0.00194 2.60344 R18 2.03212 0.00425 -0.00022 0.00714 0.00692 2.03904 R19 2.64118 0.00062 0.00008 0.00062 0.00066 2.64184 R20 2.04501 0.00018 -0.00000 0.00032 0.00032 2.04533 R21 2.63058 0.00091 -0.00002 0.00422 0.00415 2.63473 R22 2.04742 -0.00009 0.00000 -0.00006 -0.00006 2.04736 R23 2.60770 0.00173 -0.00007 0.00165 0.00157 2.60927 R24 2.04496 0.00017 0.00000 0.00049 0.00049 2.04545 R25 2.03365 0.00275 0.00014 0.01283 0.01297 2.04662 R26 2.67264 -0.00080 0.00009 -0.00200 -0.00191 2.67073 R27 2.66095 0.00202 -0.00035 0.00750 0.00715 2.66809 R28 2.61301 -0.00019 0.00001 -0.00063 -0.00062 2.61239 R29 2.04523 -0.00051 0.00025 0.00194 0.00219 2.04742 R30 2.63724 0.00020 0.00007 0.00245 0.00252 2.63976 R31 2.04588 0.00002 0.00001 0.00007 0.00008 2.04596 R32 2.62959 0.00011 -0.00008 0.00128 0.00120 2.63078 R33 2.04667 0.00004 -0.00001 -0.00031 -0.00032 2.04635 R34 2.61783 0.00010 0.00021 0.00230 0.00251 2.62035 R35 2.04517 0.00019 0.00001 0.00066 0.00067 2.04584 R36 2.03637 0.00298 0.00019 0.01338 0.01357 2.04994 A1 1.92839 -0.00015 -0.00007 -0.00266 -0.00285 1.92554 A2 1.90905 0.00124 -0.00061 0.01926 0.01863 1.92767 A3 1.92541 -0.00070 0.00063 -0.01407 -0.01350 1.91192 A4 1.91241 0.00003 -0.00027 0.00858 0.00821 1.92063 A5 1.92778 -0.00048 0.00036 -0.01230 -0.01209 1.91569 A6 1.85949 0.00010 -0.00006 0.00187 0.00186 1.86136 A7 2.05338 0.00187 0.00033 0.00102 0.00131 2.05469 A8 2.14806 -0.00010 0.00041 -0.00867 -0.00830 2.13976 A9 2.08153 -0.00178 -0.00074 0.00733 0.00655 2.08808 A10 1.95366 -0.00453 0.00003 0.00411 0.00420 1.95786 A11 1.89246 -0.00073 -0.00035 -0.03309 -0.03343 1.85903 A12 1.93715 0.00117 0.00217 -0.00931 -0.00721 1.92993 A13 1.93976 0.00298 -0.00090 0.01839 0.01742 1.95718 A14 1.90562 0.00170 -0.00053 0.01212 0.01152 1.91713 A15 1.83159 -0.00027 -0.00046 0.00780 0.00696 1.83855 A16 2.00957 0.00051 -0.00202 0.01117 0.00894 2.01851 A17 1.89525 -0.00105 -0.00013 0.00205 0.00160 1.89684 A18 1.91596 0.00136 -0.00028 -0.00794 -0.00830 1.90766 A19 1.84448 0.00216 0.00153 0.02349 0.02491 1.86939 A20 1.94005 -0.00268 0.00086 -0.02649 -0.02558 1.91446 A21 1.84988 -0.00033 0.00024 -0.00117 -0.00075 1.84913 A22 2.13742 -0.01182 0.00215 -0.01180 -0.01099 2.12644 A23 2.03187 0.01052 -0.00206 0.01533 0.01197 2.04383 A24 2.10442 0.00154 -0.00009 0.00869 0.00729 2.11171 A25 2.15751 -0.01053 0.00077 -0.01731 -0.01690 2.14061 A26 2.07495 0.00710 -0.00048 0.01579 0.01499 2.08993 A27 2.04657 0.00347 -0.00034 0.00528 0.00480 2.05137 A28 2.11049 -0.00055 0.00032 -0.00296 -0.00270 2.10779 A29 2.08883 -0.00026 -0.00030 -0.00551 -0.00602 2.08281 A30 2.08096 0.00082 -0.00012 0.00621 0.00588 2.08684 A31 2.09996 -0.00061 -0.00013 0.00092 0.00080 2.10076 A32 2.08931 0.00038 0.00021 0.00003 0.00023 2.08954 A33 2.09384 0.00022 -0.00009 -0.00100 -0.00110 2.09273 A34 2.09883 0.00029 0.00003 0.00081 0.00079 2.09962 A35 2.09272 -0.00042 -0.00006 -0.00072 -0.00076 2.09196 A36 2.09162 0.00013 0.00003 -0.00007 -0.00002 2.09160 A37 2.09267 -0.00024 0.00002 -0.00059 -0.00061 2.09206 A38 2.09792 0.00015 -0.00004 -0.00001 -0.00005 2.09788 A39 2.09239 0.00009 0.00001 0.00081 0.00081 2.09321 A40 2.11783 -0.00236 0.00009 -0.00333 -0.00317 2.11466 A41 2.08497 0.00118 -0.00013 0.00296 0.00279 2.08776 A42 2.07778 0.00118 0.00001 0.00057 0.00056 2.07833 A43 2.10558 0.00460 -0.00082 0.01212 0.01130 2.11688 A44 2.10417 -0.00315 0.00039 -0.00930 -0.00890 2.09526 A45 2.07318 -0.00145 0.00044 -0.00291 -0.00248 2.07071 A46 2.09790 0.00110 -0.00032 0.00241 0.00208 2.09998 A47 2.10491 -0.00060 0.00008 -0.00207 -0.00199 2.10293 A48 2.07858 -0.00051 0.00022 -0.00058 -0.00036 2.07823 A49 2.09737 0.00016 0.00001 0.00038 0.00037 2.09774 A50 2.09142 -0.00009 -0.00002 -0.00144 -0.00146 2.08996 A51 2.09438 -0.00007 0.00001 0.00110 0.00111 2.09548 A52 2.09937 -0.00035 0.00009 -0.00005 0.00003 2.09940 A53 2.09005 0.00024 -0.00004 0.00144 0.00140 2.09144 A54 2.09377 0.00011 -0.00005 -0.00138 -0.00144 2.09233 A55 2.09463 -0.00009 -0.00002 -0.00148 -0.00153 2.09310 A56 2.09851 -0.00006 0.00001 -0.00025 -0.00028 2.09823 A57 2.09003 0.00015 0.00001 0.00179 0.00176 2.09180 A58 2.10289 0.00063 -0.00025 0.00113 0.00087 2.10376 A59 2.08608 -0.00063 -0.00004 -0.00028 -0.00032 2.08576 A60 2.09256 0.00000 0.00029 -0.00091 -0.00062 2.09194 D1 -3.13405 -0.00097 -0.00650 -0.03614 -0.04258 3.10656 D2 0.03002 -0.00066 -0.00642 -0.01950 -0.02594 0.00408 D3 -1.02742 -0.00023 -0.00727 -0.01479 -0.02196 -1.04938 D4 2.13665 0.00007 -0.00719 0.00185 -0.00532 2.13133 D5 1.01247 0.00022 -0.00733 -0.00927 -0.01665 0.99582 D6 -2.10665 0.00052 -0.00726 0.00737 -0.00001 -2.10666 D7 2.92631 -0.00053 -0.00741 -0.02264 -0.03004 2.89628 D8 -1.21084 -0.00025 -0.00875 -0.01972 -0.02851 -1.23935 D9 0.79225 -0.00035 -0.00832 -0.03448 -0.04267 0.74959 D10 -0.23687 -0.00080 -0.00746 -0.03883 -0.04636 -0.28323 D11 1.90916 -0.00052 -0.00881 -0.03592 -0.04483 1.86433 D12 -2.37093 -0.00062 -0.00837 -0.05068 -0.05899 -2.42992 D13 0.94171 -0.00263 -0.01216 0.10645 0.09425 1.03596 D14 3.00501 -0.00030 -0.01158 0.14489 0.13329 3.13830 D15 -1.26313 -0.00054 -0.01152 0.14033 0.12879 -1.13434 D16 -1.17728 -0.00064 -0.01111 0.13306 0.12203 -1.05525 D17 0.88602 0.00169 -0.01053 0.17151 0.16107 1.04709 D18 2.90107 0.00145 -0.01047 0.16694 0.15657 3.05764 D19 3.09367 -0.00301 -0.00975 0.10598 0.09617 -3.09334 D20 -1.12621 -0.00069 -0.00916 0.14443 0.13522 -0.99100 D21 0.88883 -0.00093 -0.00911 0.13986 0.13072 1.01955 D22 -2.31233 0.00098 -0.00155 -0.05186 -0.05344 -2.36577 D23 0.97618 -0.00104 -0.00143 -0.14681 -0.14805 0.82813 D24 1.87935 0.00048 -0.00125 -0.07754 -0.07910 1.80025 D25 -1.11533 -0.00154 -0.00114 -0.17248 -0.17370 -1.28903 D26 -0.11988 0.00097 -0.00282 -0.07631 -0.07913 -0.19901 D27 -3.11455 -0.00105 -0.00271 -0.17126 -0.17374 2.99490 D28 0.45345 -0.00041 -0.00157 0.07912 0.07770 0.53115 D29 -2.58748 -0.00111 -0.00100 0.03330 0.03257 -2.55492 D30 -2.84101 0.00235 -0.00184 0.17835 0.17624 -2.66477 D31 0.40124 0.00165 -0.00127 0.13253 0.13111 0.53235 D32 0.60911 0.00038 0.00533 -0.00256 0.00320 0.61231 D33 -2.50781 0.00058 0.00483 0.00129 0.00654 -2.50127 D34 -2.38853 -0.00037 0.00524 -0.09372 -0.08891 -2.47744 D35 0.77774 -0.00018 0.00474 -0.08988 -0.08557 0.69217 D36 -3.03700 -0.00134 0.00126 -0.06323 -0.06158 -3.09859 D37 0.18715 -0.00137 0.00267 -0.03151 -0.02866 0.15849 D38 0.00544 -0.00044 0.00069 -0.01750 -0.01681 -0.01136 D39 -3.05359 -0.00047 0.00210 0.01421 0.01611 -3.03747 D40 3.04602 -0.00005 -0.00048 0.04241 0.04231 3.08833 D41 -0.01728 -0.00008 -0.00010 0.03933 0.03956 0.02228 D42 -0.00129 0.00013 -0.00002 0.00085 0.00075 -0.00054 D43 -3.06459 0.00010 0.00037 -0.00223 -0.00200 -3.06658 D44 -0.00481 0.00046 -0.00093 0.01951 0.01864 0.01382 D45 -3.13228 0.00038 -0.00026 0.02404 0.02378 -3.10850 D46 3.05459 0.00043 -0.00234 -0.01260 -0.01492 3.03967 D47 -0.07289 0.00036 -0.00167 -0.00808 -0.00977 -0.08266 D48 -0.00011 -0.00014 0.00048 -0.00452 -0.00411 -0.00422 D49 3.13695 -0.00017 0.00089 0.00129 0.00214 3.13909 D50 3.12733 -0.00006 -0.00018 -0.00905 -0.00925 3.11807 D51 -0.01880 -0.00009 0.00022 -0.00324 -0.00301 -0.02181 D52 0.00424 -0.00018 0.00019 -0.01205 -0.01190 -0.00766 D53 3.12459 -0.00013 0.00008 -0.00052 -0.00038 3.12421 D54 -3.13282 -0.00015 -0.00022 -0.01786 -0.01814 3.13222 D55 -0.01247 -0.00010 -0.00032 -0.00632 -0.00663 -0.01910 D56 -0.00347 0.00018 -0.00041 0.01370 0.01338 0.00991 D57 3.06014 0.00021 -0.00080 0.01688 0.01622 3.07636 D58 -3.12389 0.00013 -0.00031 0.00221 0.00191 -3.12198 D59 -0.06029 0.00016 -0.00070 0.00539 0.00475 -0.05553 D60 -3.14026 -0.00001 -0.00062 -0.00528 -0.00588 3.13704 D61 0.06611 0.00006 -0.00035 -0.00093 -0.00127 0.06485 D62 -0.02291 -0.00023 -0.00013 -0.00915 -0.00927 -0.03219 D63 -3.09972 -0.00016 0.00014 -0.00480 -0.00465 -3.10438 D64 3.10056 0.00015 -0.00014 -0.00457 -0.00471 3.09586 D65 0.02097 0.00020 -0.00011 -0.00342 -0.00351 0.01746 D66 -0.01681 0.00025 -0.00062 -0.00102 -0.00165 -0.01846 D67 -3.09640 0.00031 -0.00058 0.00014 -0.00046 -3.09685 D68 0.04299 0.00006 0.00065 0.00907 0.00973 0.05272 D69 -3.09188 -0.00002 0.00050 0.00187 0.00240 -3.08949 D70 3.12077 -0.00001 0.00038 0.00473 0.00512 3.12589 D71 -0.01410 -0.00010 0.00024 -0.00247 -0.00222 -0.01632 D72 -0.02354 0.00011 -0.00044 0.00127 0.00085 -0.02269 D73 3.11641 0.00007 -0.00026 0.00636 0.00611 3.12251 D74 3.11132 0.00020 -0.00029 0.00847 0.00820 3.11952 D75 -0.03192 0.00016 -0.00012 0.01356 0.01346 -0.01846 D76 -0.01629 -0.00006 -0.00032 -0.01139 -0.01170 -0.02799 D77 3.12075 -0.00002 0.00001 0.00428 0.00428 3.12502 D78 3.12695 -0.00002 -0.00049 -0.01649 -0.01697 3.10998 D79 -0.01919 0.00002 -0.00016 -0.00083 -0.00099 -0.02018 D80 0.03631 -0.00011 0.00084 0.01119 0.01203 0.04834 D81 3.11567 -0.00019 0.00079 0.01005 0.01084 3.12651 D82 -3.10075 -0.00015 0.00052 -0.00440 -0.00389 -3.10464 D83 -0.02139 -0.00023 0.00046 -0.00553 -0.00507 -0.02646 Item Value Threshold Converged? Maximum Force 0.011824 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.527581 0.001800 NO RMS Displacement 0.120208 0.001200 NO Predicted change in Energy=-1.384189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622481 -1.270790 0.734936 2 6 0 0.833586 -0.686631 2.103358 3 6 0 1.333741 0.751957 2.191535 4 6 0 1.178243 1.335942 3.608912 5 6 0 1.899382 0.603742 4.692560 6 6 0 1.281672 0.315097 5.945745 7 6 0 -0.118073 0.098803 6.079711 8 6 0 -0.681030 -0.127549 7.316582 9 6 0 0.115490 -0.131836 8.465472 10 6 0 1.488963 0.088081 8.370013 11 6 0 2.066798 0.302137 7.134376 12 1 0 3.123737 0.532137 7.080283 13 1 0 2.101692 0.100411 9.262209 14 1 0 -0.336139 -0.308405 9.434309 15 1 0 -1.743080 -0.320618 7.395560 16 1 0 -0.725893 0.005955 5.193028 17 6 0 3.285198 0.252895 4.444300 18 6 0 4.135495 1.102257 3.700680 19 6 0 5.454245 0.750713 3.480706 20 6 0 5.939771 -0.476629 3.938120 21 6 0 5.107476 -1.342689 4.641902 22 6 0 3.800292 -0.972736 4.919648 23 1 0 3.148464 -1.654170 5.455858 24 1 0 5.480485 -2.300210 4.982581 25 1 0 6.969024 -0.753739 3.747117 26 1 0 6.110260 1.430314 2.951584 27 1 0 3.781863 2.064822 3.351008 28 1 0 1.558025 2.369598 3.608135 29 1 0 0.123101 1.406045 3.854343 30 1 0 2.377438 0.739093 1.863069 31 1 0 0.812008 1.384343 1.470958 32 8 0 0.660218 -1.325334 3.120978 33 1 0 0.300998 -2.306650 0.811958 34 1 0 -0.119255 -0.688283 0.181086 35 1 0 1.554549 -1.214198 0.165086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502793 0.000000 3 C 2.592119 1.525604 0.000000 4 C 3.919651 2.544855 1.540836 0.000000 5 C 4.561484 3.083010 2.568471 1.493470 0.000000 6 C 5.486538 3.996021 3.779901 2.552178 1.426658 7 C 5.566941 4.163406 4.201462 3.052179 2.499856 8 C 6.806189 5.457503 5.576642 4.398354 3.752173 9 C 7.830418 6.426504 6.451938 5.183627 4.237713 10 C 7.803316 6.348281 6.215981 4.931712 3.736042 11 C 6.746331 5.273482 5.017109 3.779838 2.466061 12 H 7.054804 5.612484 5.210783 4.059737 2.684286 13 H 8.762571 7.312775 7.142037 5.859954 4.601735 14 H 8.804785 7.433315 7.508038 6.239590 5.321067 15 H 7.131804 5.897507 6.139961 5.061326 4.629058 16 H 4.829367 3.529549 3.715854 2.811409 2.738592 17 C 4.813633 3.517545 3.021952 2.511996 1.450935 18 C 5.173805 4.080950 3.201570 2.967890 2.496506 19 C 5.913686 5.031256 4.317466 4.317769 3.758622 20 C 6.258167 5.429878 5.076957 5.105481 4.249838 21 C 5.948507 5.014055 4.963156 4.866313 3.752736 22 C 5.262998 4.100572 4.062147 3.731376 2.479982 23 H 5.367930 4.187367 4.442799 4.029112 2.690909 24 H 6.534707 5.699756 5.856717 5.798090 4.619669 25 H 7.044089 6.352168 6.036834 6.157841 5.332718 26 H 6.505783 5.748411 4.883951 4.976523 4.630951 27 H 5.286951 4.221311 3.010198 2.715993 2.734640 28 H 4.731061 3.482772 2.161901 1.101217 2.100178 29 H 4.140716 2.819580 2.158335 1.085576 2.121668 30 H 2.896928 2.115161 1.094239 2.200515 2.872783 31 H 2.761772 2.165486 1.091490 2.169636 3.488616 32 O 2.386964 1.213898 2.373317 2.754781 2.779700 33 H 1.087331 2.139118 3.510680 4.675574 5.107278 34 H 1.093726 2.145470 2.868345 4.187002 5.108584 35 H 1.093930 2.134247 2.832141 4.301716 4.890996 6 7 8 9 10 6 C 0.000000 7 C 1.422680 0.000000 8 C 2.434611 1.377681 0.000000 9 C 2.812251 2.408236 1.398003 0.000000 10 C 2.443682 2.797886 2.421794 1.394240 0.000000 11 C 1.424582 2.434610 2.787183 2.401614 1.380765 12 H 2.174279 3.420272 3.868757 3.377745 2.129102 13 H 3.423077 3.880162 3.403084 2.152610 1.082406 14 H 3.895658 3.386252 2.153237 1.083416 2.149634 15 H 3.413975 2.132609 1.082342 2.152820 3.400397 16 H 2.166211 1.079014 2.128218 3.381686 3.873702 17 C 2.504461 3.778965 4.911793 5.134676 4.320284 18 C 3.715406 4.975897 6.147039 6.355051 5.462175 19 C 4.865855 6.183086 7.288820 7.357248 6.329918 20 C 5.133739 6.450970 7.441161 7.384988 6.306367 21 C 4.368643 5.608169 6.491324 6.403576 5.388836 22 C 3.009125 4.224634 5.151881 5.182446 4.286326 23 H 2.757337 3.759304 4.523040 4.535880 3.779111 24 H 5.039597 6.188926 6.937743 6.753928 5.754205 25 H 6.190504 7.509645 8.465017 8.343894 7.218787 26 H 5.789989 7.095790 8.222029 8.293403 7.246885 27 H 4.005640 5.149811 6.360007 6.665234 5.861340 28 H 3.124382 3.751600 5.000168 5.650823 5.280679 29 H 2.628007 2.592163 3.871128 4.860828 4.898356 30 H 4.248379 4.941419 6.312377 7.033254 6.599510 31 H 4.624672 4.874246 6.219831 7.190769 7.052342 32 O 3.325135 3.374612 4.564726 5.503161 5.498812 33 H 5.847311 5.806122 6.929862 7.958675 8.016870 34 H 6.016699 5.950907 7.179507 8.306371 8.381387 35 H 5.985752 6.285255 7.571163 8.493457 8.307892 11 12 13 14 15 11 C 0.000000 12 H 1.083027 0.000000 13 H 2.137659 2.447808 0.000000 14 H 3.381798 4.268336 2.477857 0.000000 15 H 3.869265 4.951010 4.294639 2.477121 0.000000 16 H 3.414041 4.319520 4.956046 4.270737 2.447951 17 C 2.953546 2.655646 4.963485 6.191069 5.858536 18 C 4.087783 3.573571 6.005885 7.406753 7.087620 19 C 5.002532 4.293716 6.714781 8.372316 8.262889 20 C 5.081580 4.338300 6.588608 8.344067 8.426413 21 C 4.261878 3.660041 5.697764 7.325972 7.453683 22 C 3.087932 2.718586 4.784843 6.159023 6.106093 23 H 2.795453 2.723840 4.320022 5.457253 5.428444 24 H 4.801634 4.239906 5.957721 7.590671 7.868999 25 H 6.051464 5.248781 7.405182 9.268651 9.455130 26 H 5.926054 5.174185 7.593500 9.306177 9.191824 27 H 4.512470 4.085308 6.451681 7.719890 7.250774 28 H 4.119177 4.228892 6.116644 6.686094 5.699047 29 H 3.969280 4.491572 5.904619 5.855448 4.359383 30 H 5.298501 5.274383 7.431772 8.110761 6.979264 31 H 5.900845 6.126571 8.000960 8.221837 6.673551 32 O 4.553514 5.019484 6.467250 6.471864 5.005732 33 H 7.063766 7.437639 8.969013 8.873774 7.174008 34 H 7.355814 7.720450 9.381975 9.263557 7.404095 35 H 7.150711 7.302875 9.207889 9.503350 7.997037 16 17 18 19 20 16 H 0.000000 17 C 4.087839 0.000000 18 C 5.202122 1.413291 0.000000 19 C 6.456069 2.425098 1.382416 0.000000 20 C 6.799909 2.799139 2.409288 1.396900 0.000000 21 C 6.012552 2.430150 2.794353 2.418875 1.392151 22 C 4.638850 1.411895 2.429782 2.788618 2.405596 23 H 4.223237 2.163063 3.413615 3.873153 3.388440 24 H 6.624335 3.409893 3.876731 3.400654 2.151114 25 H 7.866355 3.882003 3.387589 2.151489 1.082882 26 H 7.333884 3.405215 2.137396 1.082674 2.153776 27 H 5.286950 2.173717 1.083447 2.130861 3.385298 28 H 3.648969 2.857049 2.873686 4.221085 5.235417 29 H 2.114976 3.417113 4.026810 5.384251 6.114338 30 H 4.610509 2.779059 2.568942 3.476151 4.298143 31 H 4.256630 4.029592 4.012082 5.098131 5.986991 32 O 2.826133 3.336541 4.278644 5.236609 5.409408 33 H 5.059291 5.352628 5.888016 6.559394 6.702062 34 H 5.096033 5.536345 5.804866 6.634916 7.132454 35 H 5.654149 4.843468 4.952541 5.482868 5.831806 21 22 23 24 25 21 C 0.000000 22 C 1.386628 0.000000 23 H 2.144125 1.084783 0.000000 24 H 1.082609 2.142240 2.465701 0.000000 25 H 2.147758 3.385801 4.281034 2.476629 0.000000 26 H 3.398867 3.870901 4.955569 4.293993 2.477991 27 H 3.877472 3.418732 4.320010 4.959924 4.273077 28 H 5.239117 4.233086 4.704708 6.251551 6.249276 29 H 5.746284 4.507239 4.591577 6.611415 7.179333 30 H 4.416881 3.781210 4.385239 5.347674 5.182745 31 H 5.995218 5.136062 5.529106 6.906671 6.903705 32 O 4.700171 3.635878 3.427997 5.258414 6.365517 33 H 6.220926 5.558553 5.486310 6.649904 7.449112 34 H 6.902597 6.156114 6.279661 7.550480 7.935022 35 H 5.716789 5.263795 5.543141 6.308776 6.508419 26 27 28 29 30 26 H 0.000000 27 H 2.446134 0.000000 28 H 4.694268 2.259305 0.000000 29 H 6.054885 3.751516 1.745869 0.000000 30 H 3.949254 2.438018 2.524924 3.080914 0.000000 31 H 5.501440 3.580179 2.468764 2.481046 1.738008 32 O 6.109439 4.614189 3.833523 2.878671 2.965306 33 H 7.231212 6.137832 5.591602 4.803318 3.833144 34 H 7.139396 5.731207 4.889639 4.235300 3.331659 35 H 5.959238 5.085568 4.969727 4.746086 2.715813 31 32 33 34 35 31 H 0.000000 32 O 3.176154 0.000000 33 H 3.784025 2.534481 0.000000 34 H 2.612815 3.107472 1.787099 0.000000 35 H 3.001514 3.090223 1.784177 1.754555 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.634416 -3.306969 -0.924735 2 6 0 -1.542171 -2.397768 -0.436123 3 6 0 -1.662083 -1.841228 0.979275 4 6 0 -0.340842 -1.222385 1.474784 5 6 0 0.192316 -0.094026 0.654417 6 6 0 1.572163 -0.005510 0.302932 7 6 0 2.392111 -1.153268 0.117586 8 6 0 3.732590 -1.022416 -0.172236 9 6 0 4.313406 0.245240 -0.272797 10 6 0 3.540091 1.390161 -0.085585 11 6 0 2.192578 1.272026 0.191476 12 1 0 1.616630 2.166367 0.394909 13 1 0 3.994753 2.370468 -0.147895 14 1 0 5.368869 0.338608 -0.498786 15 1 0 4.334050 -1.906422 -0.340291 16 1 0 1.936360 -2.131133 0.099084 17 6 0 -0.742137 0.951512 0.281780 18 6 0 -1.779615 1.353450 1.153260 19 6 0 -2.655594 2.355644 0.779976 20 6 0 -2.560801 2.935462 -0.487367 21 6 0 -1.567422 2.527833 -1.373438 22 6 0 -0.646941 1.565951 -0.985836 23 1 0 0.118049 1.238931 -1.681969 24 1 0 -1.504421 2.967005 -2.360961 25 1 0 -3.261193 3.707690 -0.780193 26 1 0 -3.416704 2.689756 1.473707 27 1 0 -1.860015 0.926661 2.145855 28 1 0 -0.492515 -0.837500 2.495342 29 1 0 0.410976 -2.001015 1.558328 30 1 0 -2.477050 -1.111325 0.958500 31 1 0 -1.989082 -2.619554 1.671106 32 8 0 -0.605755 -2.066672 -1.134012 33 1 0 -2.447049 -3.603160 -1.954033 34 1 0 -2.708031 -4.192665 -0.287270 35 1 0 -3.596997 -2.791599 -0.857549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5135360 0.3605159 0.2479345 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1240.2222724399 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.01D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.26D-07 NBFU= 586 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999708 -0.002711 -0.000370 0.024027 Ang= -2.77 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) = -733.232077392 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0044 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 0.000479572 0.000651000 -0.000751400 2 6 0.000158449 0.000720247 0.002119541 3 6 -0.000617058 0.000328846 -0.000672234 4 6 -0.002222157 -0.002127451 -0.002943021 5 6 0.006402328 -0.005218094 -0.006933167 6 6 -0.002378989 0.000254240 0.007832621 7 6 0.004355764 -0.000255982 -0.002493416 8 6 -0.000507188 -0.000630462 0.000540733 9 6 0.000825280 0.000413004 -0.000667875 10 6 -0.001768122 -0.000189465 0.000085445 11 6 0.002107340 0.000328898 -0.003019889 12 1 -0.000980669 -0.000822501 -0.000907239 13 1 -0.000025962 0.000357856 -0.000051227 14 1 -0.000147530 0.000157548 -0.000158208 15 1 -0.000032529 -0.000300844 0.000008424 16 1 -0.001363254 0.001642330 -0.001083851 17 6 -0.001180536 0.001837520 0.005290031 18 6 0.002090704 -0.000199113 0.000505645 19 6 -0.000765947 0.000460459 -0.000444207 20 6 -0.000429278 -0.000102496 0.000297899 21 6 -0.000924843 0.001061084 0.001011698 22 6 0.000198957 -0.001629189 0.001438329 23 1 0.000902473 0.001298154 -0.001567185 24 1 -0.000109587 0.000055329 -0.000097003 25 1 0.000098889 -0.000053414 -0.000345071 26 1 0.000107257 -0.000163192 -0.000001467 27 1 -0.000066135 -0.000778370 0.000538943 28 1 -0.000448061 -0.001590610 0.000263039 29 1 -0.001864321 0.002279651 0.001070875 30 1 -0.000638672 0.000680543 0.000232391 31 1 -0.001379011 0.000103483 -0.000243900 32 8 0.000320386 0.001830888 0.001193975 33 1 -0.000088549 -0.000020444 0.000088390 34 1 -0.000104656 -0.000205350 0.000399543 35 1 -0.000004343 -0.000174104 -0.000537162 ------------------------------------------------------------------- Cartesian Forces: Max 0.007832621 RMS 0.001786110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013835347 RMS 0.001787301 Search for a local minimum. Step number 37 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 37 36 DE= 1.20D-04 DEPred=-1.38D-03 R=-8.65D-02 Trust test=-8.65D-02 RLast= 5.95D-01 DXMaxT set to 1.62D-01 ITU= -1 1 -1 0 -1 -1 1 1 1 0 0 -1 -1 0 0 1 1 1 0 1 ITU= 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00285 0.00538 0.01225 0.01438 Eigenvalues --- 0.01527 0.01698 0.01829 0.01904 0.02003 Eigenvalues --- 0.02044 0.02113 0.02142 0.02192 0.02206 Eigenvalues --- 0.02225 0.02238 0.02251 0.02261 0.02289 Eigenvalues --- 0.02292 0.02301 0.02588 0.02997 0.03595 Eigenvalues --- 0.03830 0.04247 0.04830 0.05420 0.06023 Eigenvalues --- 0.06981 0.07379 0.09233 0.09885 0.13030 Eigenvalues --- 0.14855 0.15537 0.15874 0.15973 0.15983 Eigenvalues --- 0.15997 0.15999 0.16003 0.16016 0.16021 Eigenvalues --- 0.16052 0.16100 0.16109 0.16278 0.21407 Eigenvalues --- 0.21782 0.21994 0.22036 0.22638 0.22902 Eigenvalues --- 0.23480 0.24019 0.24861 0.25155 0.26278 Eigenvalues --- 0.27156 0.29192 0.29923 0.30563 0.30996 Eigenvalues --- 0.32123 0.33802 0.34316 0.34345 0.34385 Eigenvalues --- 0.34575 0.34772 0.35086 0.35306 0.35576 Eigenvalues --- 0.35580 0.35599 0.35611 0.35673 0.35678 Eigenvalues --- 0.36247 0.37230 0.38102 0.39446 0.39941 Eigenvalues --- 0.40262 0.42255 0.43934 0.44859 0.45143 Eigenvalues --- 0.45609 0.46915 0.47534 0.48304 0.49364 Eigenvalues --- 0.50466 0.99956 1.40720 3.06535 RFO step: Lambda=-5.13173697D-04 EMin= 1.91319151D-03 Quartic linear search produced a step of -0.53259. Iteration 1 RMS(Cart)= 0.06917287 RMS(Int)= 0.00149089 Iteration 2 RMS(Cart)= 0.00308883 RMS(Int)= 0.00005835 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00005831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83987 0.00059 -0.00035 0.00078 0.00043 2.84030 R2 2.05476 0.00005 -0.00002 -0.00020 -0.00022 2.05454 R3 2.06684 -0.00024 0.00167 -0.00232 -0.00065 2.06620 R4 2.06723 0.00027 -0.00106 0.00208 0.00102 2.06824 R5 2.88297 -0.00304 -0.00420 -0.00168 -0.00588 2.87709 R6 2.29393 -0.00001 -0.00078 0.00055 -0.00024 2.29370 R7 2.91176 -0.00336 -0.00716 0.00001 -0.00715 2.90460 R8 2.06781 -0.00069 -0.00028 -0.00086 -0.00114 2.06667 R9 2.06262 0.00088 0.00307 0.00002 0.00309 2.06571 R10 2.82225 0.00415 0.00710 0.00119 0.00829 2.83054 R11 2.08100 -0.00165 -0.00286 -0.00045 -0.00331 2.07769 R12 2.05144 0.00220 0.00120 0.00079 0.00199 2.05343 R13 2.69599 -0.00016 0.00452 0.00019 0.00471 2.70070 R14 2.74187 -0.00164 0.00258 -0.00173 0.00085 2.74272 R15 2.68847 -0.00338 0.00117 -0.00238 -0.00123 2.68725 R16 2.69207 -0.00368 -0.00189 -0.00106 -0.00297 2.68910 R17 2.60344 0.00003 -0.00104 0.00022 -0.00082 2.60262 R18 2.03904 0.00152 -0.00369 0.00127 -0.00242 2.03662 R19 2.64184 -0.00023 -0.00035 -0.00055 -0.00089 2.64095 R20 2.04533 0.00009 -0.00017 0.00021 0.00004 2.04537 R21 2.63473 -0.00022 -0.00221 0.00071 -0.00149 2.63324 R22 2.04736 -0.00011 0.00003 -0.00011 -0.00007 2.04729 R23 2.60927 0.00047 -0.00084 0.00055 -0.00028 2.60899 R24 2.04545 -0.00005 -0.00026 0.00010 -0.00016 2.04529 R25 2.04662 -0.00109 -0.00691 0.00252 -0.00439 2.04224 R26 2.67073 -0.00002 0.00102 -0.00173 -0.00072 2.67002 R27 2.66809 -0.00021 -0.00381 0.00160 -0.00221 2.66589 R28 2.61239 -0.00091 0.00033 -0.00031 0.00003 2.61241 R29 2.04742 -0.00084 -0.00117 0.00040 -0.00077 2.04665 R30 2.63976 -0.00018 -0.00134 0.00005 -0.00130 2.63846 R31 2.04596 -0.00004 -0.00004 -0.00002 -0.00006 2.04590 R32 2.63078 -0.00017 -0.00064 0.00034 -0.00030 2.63048 R33 2.04635 0.00017 0.00017 0.00006 0.00023 2.04658 R34 2.62035 -0.00142 -0.00134 -0.00042 -0.00176 2.61859 R35 2.04584 -0.00012 -0.00036 0.00014 -0.00022 2.04561 R36 2.04994 -0.00213 -0.00723 0.00223 -0.00500 2.04494 A1 1.92554 -0.00026 0.00152 -0.00233 -0.00075 1.92479 A2 1.92767 -0.00043 -0.00992 0.01236 0.00246 1.93013 A3 1.91192 0.00092 0.00719 -0.00831 -0.00110 1.91082 A4 1.92063 -0.00001 -0.00437 0.00676 0.00244 1.92306 A5 1.91569 -0.00017 0.00644 -0.00836 -0.00184 1.91385 A6 1.86136 -0.00003 -0.00099 -0.00024 -0.00126 1.86010 A7 2.05469 0.00096 -0.00070 0.00145 0.00077 2.05546 A8 2.13976 0.00204 0.00442 -0.00099 0.00344 2.14321 A9 2.08808 -0.00299 -0.00349 -0.00054 -0.00401 2.08407 A10 1.95786 -0.00708 -0.00224 0.00125 -0.00104 1.95682 A11 1.85903 0.00234 0.01781 0.00300 0.02081 1.87985 A12 1.92993 0.00239 0.00384 -0.00647 -0.00262 1.92732 A13 1.95718 0.00172 -0.00928 0.00309 -0.00620 1.95098 A14 1.91713 0.00182 -0.00613 -0.00247 -0.00861 1.90852 A15 1.83855 -0.00071 -0.00370 0.00164 -0.00191 1.83664 A16 2.01851 0.00327 -0.00476 0.00257 -0.00215 2.01637 A17 1.89684 0.00032 -0.00085 -0.00347 -0.00421 1.89263 A18 1.90766 -0.00122 0.00442 0.00137 0.00579 1.91345 A19 1.86939 -0.00088 -0.01327 0.00221 -0.01102 1.85836 A20 1.91446 -0.00146 0.01363 -0.00084 0.01275 1.92721 A21 1.84913 -0.00027 0.00040 -0.00232 -0.00196 1.84717 A22 2.12644 -0.00925 0.00585 -0.00448 0.00160 2.12804 A23 2.04383 0.01384 -0.00637 0.00784 0.00166 2.04549 A24 2.11171 -0.00463 -0.00389 -0.00368 -0.00735 2.10436 A25 2.14061 -0.00421 0.00900 -0.00449 0.00466 2.14526 A26 2.08993 0.00077 -0.00798 0.00222 -0.00564 2.08430 A27 2.05137 0.00344 -0.00256 0.00261 0.00011 2.05149 A28 2.10779 -0.00093 0.00144 -0.00021 0.00124 2.10903 A29 2.08281 0.00068 0.00321 -0.00029 0.00298 2.08579 A30 2.08684 0.00032 -0.00313 0.00037 -0.00270 2.08414 A31 2.10076 -0.00094 -0.00043 -0.00110 -0.00152 2.09924 A32 2.08954 0.00050 -0.00012 0.00099 0.00087 2.09040 A33 2.09273 0.00044 0.00059 0.00011 0.00070 2.09343 A34 2.09962 0.00042 -0.00042 0.00063 0.00023 2.09985 A35 2.09196 -0.00040 0.00040 -0.00113 -0.00074 2.09122 A36 2.09160 -0.00002 0.00001 0.00050 0.00051 2.09211 A37 2.09206 -0.00002 0.00033 0.00033 0.00068 2.09274 A38 2.09788 0.00008 0.00003 0.00019 0.00022 2.09810 A39 2.09321 -0.00007 -0.00043 -0.00052 -0.00096 2.09225 A40 2.11466 -0.00197 0.00169 -0.00234 -0.00067 2.11398 A41 2.08776 0.00007 -0.00149 0.00064 -0.00084 2.08693 A42 2.07833 0.00190 -0.00030 0.00159 0.00130 2.07964 A43 2.11688 0.00184 -0.00602 0.00300 -0.00302 2.11387 A44 2.09526 -0.00140 0.00474 -0.00265 0.00209 2.09735 A45 2.07071 -0.00043 0.00132 -0.00038 0.00094 2.07164 A46 2.09998 0.00049 -0.00111 0.00072 -0.00039 2.09960 A47 2.10293 -0.00066 0.00106 -0.00089 0.00017 2.10310 A48 2.07823 0.00018 0.00019 0.00012 0.00031 2.07854 A49 2.09774 -0.00040 -0.00020 -0.00012 -0.00032 2.09742 A50 2.08996 0.00039 0.00078 -0.00033 0.00045 2.09041 A51 2.09548 0.00001 -0.00059 0.00045 -0.00013 2.09535 A52 2.09940 0.00002 -0.00002 -0.00005 -0.00007 2.09934 A53 2.09144 -0.00015 -0.00074 0.00010 -0.00064 2.09080 A54 2.09233 0.00012 0.00076 -0.00005 0.00071 2.09305 A55 2.09310 0.00020 0.00082 -0.00014 0.00068 2.09379 A56 2.09823 -0.00005 0.00015 0.00006 0.00021 2.09845 A57 2.09180 -0.00015 -0.00094 0.00009 -0.00084 2.09095 A58 2.10376 0.00014 -0.00047 0.00003 -0.00043 2.10333 A59 2.08576 -0.00039 0.00017 -0.00061 -0.00044 2.08532 A60 2.09194 0.00023 0.00033 0.00040 0.00073 2.09267 D1 3.10656 0.00020 0.02268 0.07189 0.09454 -3.08208 D2 0.00408 0.00009 0.01381 0.07409 0.08791 0.09199 D3 -1.04938 -0.00028 0.01170 0.08710 0.09876 -0.95062 D4 2.13133 -0.00039 0.00283 0.08930 0.09212 2.22345 D5 0.99582 -0.00003 0.00887 0.08911 0.09801 1.09383 D6 -2.10666 -0.00014 0.00001 0.09131 0.09137 -2.01529 D7 2.89628 -0.00026 0.01600 0.01995 0.03593 2.93221 D8 -1.23935 -0.00092 0.01518 0.02660 0.04182 -1.19753 D9 0.74959 0.00068 0.02273 0.02698 0.04965 0.79924 D10 -0.28323 -0.00004 0.02469 0.01780 0.04250 -0.24073 D11 1.86433 -0.00070 0.02388 0.02446 0.04840 1.91273 D12 -2.42992 0.00090 0.03142 0.02484 0.05622 -2.37370 D13 1.03596 -0.00123 -0.05019 -0.05394 -0.10413 0.93183 D14 3.13830 0.00008 -0.07099 -0.05195 -0.12293 3.01536 D15 -1.13434 -0.00073 -0.06859 -0.05587 -0.12447 -1.25881 D16 -1.05525 -0.00047 -0.06499 -0.06085 -0.12586 -1.18111 D17 1.04709 0.00083 -0.08578 -0.05886 -0.14466 0.90243 D18 3.05764 0.00002 -0.08339 -0.06278 -0.14619 2.91144 D19 -3.09334 -0.00180 -0.05122 -0.06319 -0.11439 3.07546 D20 -0.99100 -0.00049 -0.07202 -0.06120 -0.13319 -1.12419 D21 1.01955 -0.00130 -0.06962 -0.06512 -0.13472 0.88483 D22 -2.36577 0.00164 0.02846 -0.00765 0.02075 -2.34502 D23 0.82813 0.00271 0.07885 -0.00059 0.07824 0.90638 D24 1.80025 -0.00024 0.04213 -0.00652 0.03565 1.83590 D25 -1.28903 0.00083 0.09251 0.00054 0.09314 -1.19589 D26 -0.19901 0.00128 0.04215 -0.00455 0.03754 -0.16147 D27 2.99490 0.00235 0.09253 0.00250 0.09504 3.08993 D28 0.53115 -0.00064 -0.04138 0.01021 -0.03131 0.49984 D29 -2.55492 -0.00085 -0.01734 0.00268 -0.01487 -2.56978 D30 -2.66477 -0.00121 -0.09387 0.00323 -0.09043 -2.75520 D31 0.53235 -0.00142 -0.06983 -0.00430 -0.07399 0.45836 D32 0.61231 -0.00030 -0.00170 -0.00542 -0.00728 0.60502 D33 -2.50127 -0.00080 -0.00348 -0.00406 -0.00770 -2.50897 D34 -2.47744 0.00091 0.04735 0.00160 0.04911 -2.42834 D35 0.69217 0.00041 0.04557 0.00296 0.04869 0.74086 D36 -3.09859 -0.00019 0.03280 -0.00913 0.02352 -3.07507 D37 0.15849 -0.00087 0.01527 -0.00797 0.00722 0.16571 D38 -0.01136 -0.00006 0.00895 -0.00176 0.00718 -0.00418 D39 -3.03747 -0.00074 -0.00858 -0.00060 -0.00912 -3.04659 D40 3.08833 -0.00026 -0.02253 0.00407 -0.01863 3.06970 D41 0.02228 -0.00033 -0.02107 0.00572 -0.01549 0.00679 D42 -0.00054 -0.00022 -0.00040 -0.00285 -0.00322 -0.00376 D43 -3.06658 -0.00029 0.00106 -0.00120 -0.00008 -3.06666 D44 0.01382 0.00027 -0.00992 0.00405 -0.00590 0.00793 D45 -3.10850 -0.00004 -0.01267 0.00372 -0.00894 -3.11745 D46 3.03967 0.00097 0.00794 0.00284 0.01076 3.05043 D47 -0.08266 0.00066 0.00520 0.00251 0.00771 -0.07494 D48 -0.00422 -0.00022 0.00219 -0.00179 0.00043 -0.00378 D49 3.13909 -0.00029 -0.00114 -0.00163 -0.00275 3.13634 D50 3.11807 0.00009 0.00493 -0.00145 0.00349 3.12156 D51 -0.02181 0.00002 0.00160 -0.00129 0.00031 -0.02150 D52 -0.00766 -0.00007 0.00634 -0.00281 0.00354 -0.00412 D53 3.12421 -0.00006 0.00020 -0.00226 -0.00208 3.12213 D54 3.13222 0.00001 0.00966 -0.00296 0.00672 3.13895 D55 -0.01910 0.00001 0.00353 -0.00241 0.00111 -0.01799 D56 0.00991 0.00029 -0.00713 0.00512 -0.00204 0.00787 D57 3.07636 0.00028 -0.00864 0.00344 -0.00526 3.07110 D58 -3.12198 0.00029 -0.00102 0.00457 0.00355 -3.11843 D59 -0.05553 0.00028 -0.00253 0.00289 0.00033 -0.05520 D60 3.13704 -0.00013 0.00313 -0.00127 0.00186 3.13889 D61 0.06485 -0.00029 0.00067 -0.00048 0.00019 0.06504 D62 -0.03219 0.00035 0.00494 -0.00265 0.00228 -0.02990 D63 -3.10438 0.00019 0.00248 -0.00186 0.00062 -3.10376 D64 3.09586 0.00044 0.00251 0.00256 0.00505 3.10091 D65 0.01746 0.00056 0.00187 0.00581 0.00767 0.02513 D66 -0.01846 -0.00008 0.00088 0.00383 0.00471 -0.01374 D67 -3.09685 0.00004 0.00024 0.00708 0.00733 -3.08952 D68 0.05272 -0.00033 -0.00518 0.00000 -0.00519 0.04754 D69 -3.08949 -0.00022 -0.00128 -0.00038 -0.00166 -3.09115 D70 3.12589 -0.00021 -0.00273 -0.00082 -0.00355 3.12234 D71 -0.01632 -0.00010 0.00118 -0.00120 -0.00003 -0.01635 D72 -0.02269 0.00002 -0.00045 0.00157 0.00111 -0.02158 D73 3.12251 -0.00005 -0.00325 0.00009 -0.00316 3.11935 D74 3.11952 -0.00009 -0.00437 0.00195 -0.00243 3.11710 D75 -0.01846 -0.00015 -0.00717 0.00047 -0.00670 -0.02516 D76 -0.02799 0.00027 0.00623 -0.00037 0.00586 -0.02213 D77 3.12502 -0.00008 -0.00228 -0.00248 -0.00475 3.12027 D78 3.10998 0.00033 0.00904 0.00111 0.01014 3.12013 D79 -0.02018 -0.00001 0.00053 -0.00100 -0.00047 -0.02066 D80 0.04834 -0.00023 -0.00641 -0.00236 -0.00877 0.03957 D81 3.12651 -0.00037 -0.00577 -0.00566 -0.01144 3.11507 D82 -3.10464 0.00011 0.00207 -0.00026 0.00181 -3.10283 D83 -0.02646 -0.00003 0.00270 -0.00356 -0.00086 -0.02732 Item Value Threshold Converged? Maximum Force 0.013835 0.000450 NO RMS Force 0.001787 0.000300 NO Maximum Displacement 0.282819 0.001800 NO RMS Displacement 0.068491 0.001200 NO Predicted change in Energy=-7.141952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640234 -1.322239 0.772637 2 6 0 0.852813 -0.701443 2.124854 3 6 0 1.285407 0.757415 2.175549 4 6 0 1.180323 1.343286 3.592672 5 6 0 1.886335 0.571025 4.664462 6 6 0 1.268475 0.283737 5.920720 7 6 0 -0.138263 0.145783 6.076359 8 6 0 -0.694722 -0.054159 7.320220 9 6 0 0.119143 -0.115232 8.454676 10 6 0 1.500923 0.021060 8.337111 11 6 0 2.070418 0.212530 7.094084 12 1 0 3.135332 0.382475 7.023397 13 1 0 2.128070 -0.008477 9.218716 14 1 0 -0.326907 -0.267916 9.430091 15 1 0 -1.765537 -0.179328 7.416121 16 1 0 -0.767657 0.106179 5.202400 17 6 0 3.281065 0.241307 4.435248 18 6 0 4.135508 1.125492 3.739213 19 6 0 5.462135 0.795773 3.533161 20 6 0 5.953158 -0.438901 3.961990 21 6 0 5.117889 -1.335522 4.622321 22 6 0 3.800074 -0.992948 4.879544 23 1 0 3.144895 -1.700239 5.370964 24 1 0 5.494170 -2.300520 4.936937 25 1 0 6.988337 -0.699308 3.778993 26 1 0 6.120683 1.499598 3.040151 27 1 0 3.777505 2.095090 3.415650 28 1 0 1.626073 2.348327 3.587418 29 1 0 0.134754 1.484011 3.852951 30 1 0 2.306081 0.815396 1.787085 31 1 0 0.682502 1.358188 1.489615 32 8 0 0.726045 -1.321831 3.160370 33 1 0 0.277697 -2.341721 0.878764 34 1 0 -0.065993 -0.730022 0.184408 35 1 0 1.584258 -1.322990 0.218853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503020 0.000000 3 C 2.590245 1.522490 0.000000 4 C 3.917820 2.538242 1.537051 0.000000 5 C 4.503723 3.022739 2.567206 1.497857 0.000000 6 C 5.429237 3.943597 3.775046 2.559341 1.429151 7 C 5.557933 4.161060 4.197291 3.056368 2.504652 8 C 6.801543 5.459457 5.572002 4.400371 3.755764 9 C 7.793724 6.399106 6.445861 5.185794 4.237882 10 C 7.730880 6.287623 6.209148 4.935663 3.733545 11 C 6.660453 5.197226 5.010502 3.785600 2.462817 12 H 6.942879 5.511851 5.202349 4.063877 2.675840 13 H 8.676168 7.240813 7.134625 5.863264 4.597335 14 H 8.774877 7.412569 7.501949 6.240447 5.321042 15 H 7.157504 5.926708 6.135906 5.061147 4.633662 16 H 4.862647 3.570640 3.714971 2.813590 2.747569 17 C 4.778429 3.481826 3.058637 2.517421 1.451387 18 C 5.197008 4.089001 3.271636 2.966821 2.494453 19 C 5.946192 5.046864 4.391997 4.317086 3.757220 20 C 6.259347 5.427478 5.139109 5.108086 4.248820 21 C 5.905052 4.982999 5.005497 4.872435 3.752285 22 C 5.192274 4.044705 4.086430 3.738599 2.480860 23 H 5.249840 4.097373 4.439419 4.035457 2.691051 24 H 6.469863 5.657478 5.889815 5.804623 4.619143 25 H 7.051569 6.354591 6.100531 6.159540 5.331812 26 H 6.568082 5.782111 4.967723 4.973617 4.629291 27 H 5.339113 4.247420 3.088329 2.709594 2.731085 28 H 4.729474 3.469600 2.154165 1.099467 2.094412 29 H 4.197486 2.877176 2.160005 1.086629 2.135446 30 H 2.893723 2.127646 1.093636 2.192291 2.918081 31 H 2.774984 2.162086 1.093127 2.161225 3.485469 32 O 2.389275 1.213773 2.367705 2.737901 2.681691 33 H 1.087217 2.138693 3.507389 4.664687 5.040170 34 H 1.093385 2.147172 2.829027 4.179494 5.057192 35 H 1.094467 2.134051 2.871595 4.319126 4.841692 6 7 8 9 10 6 C 0.000000 7 C 1.422029 0.000000 8 C 2.434526 1.377249 0.000000 9 C 2.810884 2.406404 1.397533 0.000000 10 C 2.441716 2.795261 2.420864 1.393453 0.000000 11 C 1.423012 2.432795 2.787160 2.401273 1.380617 12 H 2.170438 3.416040 3.866274 3.375451 2.127854 13 H 3.420683 3.877431 3.402137 2.151963 1.082319 14 H 3.894258 3.384413 2.152333 1.083378 2.149203 15 H 3.414071 2.132763 1.082362 2.152840 3.399725 16 H 2.166413 1.077733 2.125133 3.378274 3.870415 17 C 2.501789 3.793965 4.921102 5.126468 4.294409 18 C 3.699649 4.968621 6.127504 6.317133 5.413084 19 C 4.852773 6.185047 7.278124 7.321120 6.274498 20 C 5.128849 6.474398 7.457885 7.370531 6.259046 21 C 4.373309 5.651162 6.535059 6.415880 5.359331 22 C 3.020425 4.270782 5.200137 5.205882 4.274235 23 H 2.785560 3.832037 4.609972 4.601815 3.803097 24 H 5.050021 6.245557 7.002040 6.785343 5.735586 25 H 6.186291 7.535283 8.484451 8.330005 7.169874 26 H 5.772341 7.087015 8.196517 8.242769 7.182343 27 H 3.981408 5.119805 6.313933 6.607641 5.805618 28 H 3.136033 3.762832 5.009175 5.659519 5.290691 29 H 2.646063 2.609394 3.882776 4.871724 4.910635 30 H 4.294907 4.982075 6.354252 7.078526 6.646961 31 H 4.597010 4.814748 6.155276 7.141457 7.024665 32 O 3.239076 3.376967 4.574923 5.463871 5.403928 33 H 5.770269 5.777170 6.904412 7.897901 7.918710 34 H 5.976101 5.957125 7.195269 8.295153 8.335821 35 H 5.932334 6.279710 7.565256 8.451865 8.229188 11 12 13 14 15 11 C 0.000000 12 H 1.080704 0.000000 13 H 2.136874 2.446804 0.000000 14 H 3.381556 4.266414 2.477680 0.000000 15 H 3.869342 4.948573 4.294032 2.476606 0.000000 16 H 3.412396 4.315750 4.952694 4.267034 2.444962 17 C 2.921626 2.596089 4.926799 6.182655 5.876285 18 C 4.043916 3.512590 5.944800 7.364837 7.074216 19 C 4.952180 4.215041 6.639905 8.331760 8.262411 20 C 5.030909 4.241110 6.515346 8.328780 8.460299 21 C 4.218194 3.556292 5.641534 7.341678 7.518221 22 C 3.057626 2.632447 4.753230 6.185881 6.170270 23 H 2.789682 2.658632 4.324487 5.530051 5.532465 24 H 4.763484 4.137136 5.909122 7.629210 7.959218 25 H 6.000601 5.151898 7.327348 9.253853 9.493650 26 H 5.873293 5.101620 7.509322 9.248073 9.173896 27 H 4.470912 4.044907 6.389147 7.655292 7.204308 28 H 4.129864 4.236554 6.125197 6.692958 5.705350 29 H 3.983516 4.502064 5.915426 5.864032 4.367378 30 H 5.346327 5.319214 7.479277 8.156085 7.018090 31 H 5.886333 6.131161 7.981005 8.167881 6.593961 32 O 4.431219 4.861306 6.355637 6.444287 5.062085 33 H 6.954728 7.303687 8.855660 8.819944 7.182464 34 H 7.293577 7.632686 9.324873 9.260900 7.449120 35 H 7.061372 7.184446 9.111598 9.466396 8.020584 16 17 18 19 20 16 H 0.000000 17 C 4.122976 0.000000 18 C 5.217369 1.412912 0.000000 19 C 6.486309 2.424512 1.382430 0.000000 20 C 6.856026 2.797631 2.408486 1.396215 0.000000 21 C 6.087253 2.428026 2.793125 2.418097 1.391993 22 C 4.709192 1.410728 2.429126 2.788317 2.405129 23 H 4.312728 2.159562 3.410085 3.870038 3.385635 24 H 6.713654 3.407405 3.875315 3.399800 2.151004 25 H 7.926559 3.880630 3.386755 2.150579 1.083002 26 H 7.352970 3.404853 2.137654 1.082642 2.153051 27 H 5.273210 2.173141 1.083041 2.130731 3.384237 28 H 3.655863 2.810222 2.795645 4.138689 5.160679 29 H 2.129268 3.432587 4.018395 5.381164 6.128891 30 H 4.649218 2.879746 2.693281 3.606916 4.427713 31 H 4.177949 4.083713 4.127722 5.228507 6.092781 32 O 2.905210 3.255279 4.236613 5.201324 5.361425 33 H 5.077284 5.323611 5.923380 6.615745 6.733340 34 H 5.135348 5.496901 5.807941 6.640964 7.112317 35 H 5.692958 4.806680 4.989677 5.523742 5.820651 21 22 23 24 25 21 C 0.000000 22 C 1.385697 0.000000 23 H 2.141539 1.082135 0.000000 24 H 1.082493 2.140794 2.463293 0.000000 25 H 2.148149 3.385625 4.278818 2.477347 0.000000 26 H 3.398053 3.870578 4.952470 4.293159 2.476671 27 H 3.875795 3.417524 4.316013 4.958088 4.272016 28 H 5.180208 4.190464 4.677472 6.196382 6.170791 29 H 5.776966 4.541342 4.637322 6.649890 7.193326 30 H 4.535557 3.881420 4.458275 5.458426 5.309006 31 H 6.061566 5.170949 5.521071 6.958615 7.016986 32 O 4.628799 3.537425 3.298598 5.181606 6.323490 33 H 6.201138 5.498415 5.367698 6.609240 7.492765 34 H 6.850864 6.087684 6.176688 7.481203 7.917420 35 H 5.645993 5.171152 5.396495 6.205102 6.501357 26 27 28 29 30 26 H 0.000000 27 H 2.446649 0.000000 28 H 4.606665 2.173084 0.000000 29 H 6.040880 3.719446 1.744012 0.000000 30 H 4.073021 2.540655 2.460383 3.070750 0.000000 31 H 5.656675 3.719097 2.504292 2.429242 1.737562 32 O 6.089092 4.588238 3.802957 2.949923 2.991683 33 H 7.319003 6.194331 5.581351 4.847933 3.860929 34 H 7.169479 5.761481 4.890787 4.289575 3.253249 35 H 6.042010 5.168473 4.982725 4.815287 2.748286 31 32 33 34 35 31 H 0.000000 32 O 3.158453 0.000000 33 H 3.771781 2.539079 0.000000 34 H 2.573797 3.135907 1.788246 0.000000 35 H 3.101083 3.064157 1.783367 1.753889 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.542262 -3.330250 -0.981170 2 6 0 -1.482038 -2.404317 -0.454254 3 6 0 -1.607336 -1.929486 0.986861 4 6 0 -0.325732 -1.240987 1.482829 5 6 0 0.178583 -0.121039 0.625532 6 6 0 1.558551 -0.000838 0.273806 7 6 0 2.427822 -1.120665 0.161902 8 6 0 3.768450 -0.950017 -0.103449 9 6 0 4.298288 0.333911 -0.258033 10 6 0 3.474422 1.452481 -0.149602 11 6 0 2.127267 1.292866 0.106912 12 1 0 1.511898 2.169007 0.253948 13 1 0 3.889718 2.446723 -0.251716 14 1 0 5.354870 0.459739 -0.461774 15 1 0 4.410167 -1.815421 -0.207289 16 1 0 2.017346 -2.116631 0.194605 17 6 0 -0.766041 0.923941 0.275922 18 6 0 -1.771181 1.332268 1.181064 19 6 0 -2.660192 2.331624 0.831693 20 6 0 -2.606737 2.905332 -0.440084 21 6 0 -1.642518 2.493815 -1.355823 22 6 0 -0.714231 1.529560 -0.997143 23 1 0 0.019422 1.192592 -1.717714 24 1 0 -1.614210 2.925049 -2.348308 25 1 0 -3.319409 3.673284 -0.714389 26 1 0 -3.397115 2.670422 1.548823 27 1 0 -1.816541 0.912098 2.178250 28 1 0 -0.524150 -0.809606 2.474478 29 1 0 0.453038 -1.983765 1.633031 30 1 0 -2.473481 -1.264208 1.043768 31 1 0 -1.845913 -2.768546 1.645638 32 8 0 -0.562399 -2.001855 -1.136555 33 1 0 -2.302831 -3.638762 -1.995829 34 1 0 -2.643754 -4.206106 -0.334590 35 1 0 -3.510565 -2.820222 -0.970271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5140566 0.3627843 0.2498261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1242.3790097163 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.01D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 4.38D-07 NBFU= 586 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999887 -0.005021 -0.001605 0.014083 Ang= -1.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.002333 -0.001120 -0.009902 Ang= -1.17 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) = -733.233062061 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0044 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 -0.000416927 0.000541143 -0.000461787 2 6 0.000480130 0.001474958 0.000672370 3 6 -0.000438159 0.002480970 -0.001334861 4 6 -0.001900137 -0.002006707 0.000773683 5 6 0.003602566 -0.001851436 -0.004325760 6 6 -0.001667903 0.000310581 0.005720091 7 6 0.004470115 -0.000445139 -0.002364117 8 6 -0.000654133 -0.000676116 0.000188658 9 6 0.000684638 0.000256678 -0.000052286 10 6 -0.001360157 -0.000207665 0.000609731 11 6 0.000495110 0.000797180 -0.002045593 12 1 0.000036880 -0.000388653 -0.000416223 13 1 -0.000026792 0.000191129 0.000065577 14 1 -0.000074973 0.000105457 -0.000082109 15 1 -0.000015934 -0.000331372 0.000008737 16 1 -0.001640915 0.001554969 -0.001948435 17 6 -0.001339409 0.001075873 0.001823308 18 6 0.001186263 -0.000894682 0.000248537 19 6 -0.000198181 0.000369978 -0.000136417 20 6 0.000040696 0.000031857 -0.000053042 21 6 -0.000666436 0.000389213 0.000391854 22 6 0.000857078 -0.000790481 0.000391400 23 1 -0.000128786 0.000221537 -0.000495189 24 1 0.000061832 0.000041777 0.000064600 25 1 0.000071035 0.000000632 -0.000074262 26 1 0.000068541 -0.000147394 -0.000111451 27 1 -0.000027224 -0.000622100 0.000277998 28 1 -0.000912784 -0.000601217 -0.000050569 29 1 -0.000851726 0.000797854 0.001407703 30 1 0.000111713 -0.000806618 -0.000175306 31 1 -0.000493087 -0.000672334 -0.000168497 32 8 0.000485968 0.000644315 0.001285587 33 1 0.000190079 -0.000259378 -0.000085735 34 1 -0.000112451 -0.000376237 0.000396604 35 1 0.000083475 -0.000208573 0.000055202 ------------------------------------------------------------------- Cartesian Forces: Max 0.005720091 RMS 0.001215631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009140310 RMS 0.001426812 Search for a local minimum. Step number 38 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 37 36 38 DE= -8.65D-04 DEPred=-7.14D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 2.7294D-01 8.5933D-01 Trust test= 1.21D+00 RLast= 2.86D-01 DXMaxT set to 2.73D-01 ITU= 1 -1 1 -1 0 -1 -1 1 1 1 0 0 -1 -1 0 0 1 1 1 0 ITU= 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00291 0.00557 0.01174 0.01443 Eigenvalues --- 0.01532 0.01697 0.01828 0.01902 0.02004 Eigenvalues --- 0.02042 0.02107 0.02141 0.02192 0.02207 Eigenvalues --- 0.02225 0.02238 0.02250 0.02254 0.02286 Eigenvalues --- 0.02292 0.02298 0.02570 0.03001 0.03593 Eigenvalues --- 0.03836 0.04309 0.04885 0.05424 0.06015 Eigenvalues --- 0.06910 0.07332 0.09251 0.09847 0.13025 Eigenvalues --- 0.14868 0.15455 0.15871 0.15973 0.15977 Eigenvalues --- 0.15997 0.16000 0.16003 0.16008 0.16030 Eigenvalues --- 0.16053 0.16100 0.16129 0.16272 0.21354 Eigenvalues --- 0.21773 0.21975 0.22039 0.22625 0.23036 Eigenvalues --- 0.23500 0.23990 0.24827 0.25159 0.26204 Eigenvalues --- 0.27146 0.29131 0.29895 0.30647 0.31162 Eigenvalues --- 0.32438 0.33796 0.34238 0.34344 0.34397 Eigenvalues --- 0.34560 0.34803 0.35090 0.35306 0.35576 Eigenvalues --- 0.35580 0.35599 0.35612 0.35673 0.35679 Eigenvalues --- 0.36363 0.37172 0.37929 0.39436 0.39958 Eigenvalues --- 0.40281 0.42075 0.43758 0.44861 0.45139 Eigenvalues --- 0.45548 0.46944 0.47508 0.48369 0.49300 Eigenvalues --- 0.50533 0.99968 1.12310 2.47142 RFO step: Lambda=-4.66839025D-04 EMin= 1.43901673D-03 Quartic linear search produced a step of 0.24944. Iteration 1 RMS(Cart)= 0.04626133 RMS(Int)= 0.00100808 Iteration 2 RMS(Cart)= 0.00169329 RMS(Int)= 0.00002513 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00002511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84030 0.00025 0.00027 0.00098 0.00125 2.84154 R2 2.05454 0.00017 -0.00005 0.00040 0.00036 2.05490 R3 2.06620 -0.00034 -0.00094 -0.00202 -0.00297 2.06323 R4 2.06824 0.00004 0.00075 0.00143 0.00218 2.07043 R5 2.87709 -0.00201 0.00050 -0.00214 -0.00165 2.87544 R6 2.29370 0.00072 0.00031 0.00003 0.00034 2.29404 R7 2.90460 -0.00125 0.00157 -0.00513 -0.00356 2.90105 R8 2.06667 0.00012 -0.00015 0.00013 -0.00002 2.06665 R9 2.06571 0.00001 -0.00067 0.00080 0.00014 2.06585 R10 2.83054 0.00065 -0.00126 0.00135 0.00009 2.83063 R11 2.07769 -0.00092 0.00051 0.00010 0.00061 2.07830 R12 2.05343 0.00126 -0.00007 0.00082 0.00075 2.05418 R13 2.70070 -0.00062 -0.00094 0.00247 0.00153 2.70223 R14 2.74272 -0.00036 -0.00100 -0.00297 -0.00397 2.73875 R15 2.68725 -0.00320 -0.00085 -0.00201 -0.00286 2.68438 R16 2.68910 -0.00208 0.00015 -0.00179 -0.00164 2.68747 R17 2.60262 0.00032 0.00028 0.00041 0.00069 2.60332 R18 2.03662 0.00248 0.00112 -0.00013 0.00100 2.03762 R19 2.64095 0.00033 -0.00006 -0.00040 -0.00046 2.64049 R20 2.04537 0.00006 0.00009 -0.00004 0.00005 2.04541 R21 2.63324 -0.00004 0.00066 -0.00034 0.00032 2.63356 R22 2.04729 -0.00006 -0.00003 -0.00000 -0.00003 2.04725 R23 2.60899 0.00104 0.00032 0.00010 0.00042 2.60941 R24 2.04529 0.00003 0.00008 -0.00004 0.00004 2.04533 R25 2.04224 0.00000 0.00214 -0.00185 0.00030 2.04253 R26 2.67002 -0.00023 -0.00065 -0.00075 -0.00140 2.66861 R27 2.66589 0.00043 0.00123 0.00155 0.00278 2.66867 R28 2.61241 -0.00022 -0.00015 -0.00026 -0.00040 2.61201 R29 2.04665 -0.00063 0.00036 -0.00125 -0.00089 2.04576 R30 2.63846 -0.00018 0.00031 -0.00043 -0.00013 2.63834 R31 2.04590 -0.00000 0.00000 -0.00005 -0.00005 2.04585 R32 2.63048 0.00004 0.00022 0.00030 0.00052 2.63101 R33 2.04658 0.00008 -0.00002 0.00013 0.00011 2.04669 R34 2.61859 -0.00057 0.00019 -0.00143 -0.00124 2.61734 R35 2.04561 0.00000 0.00011 -0.00010 0.00001 2.04562 R36 2.04494 -0.00029 0.00214 -0.00256 -0.00043 2.04451 A1 1.92479 0.00006 -0.00090 -0.00152 -0.00254 1.92224 A2 1.93013 -0.00006 0.00526 0.00929 0.01452 1.94465 A3 1.91082 0.00003 -0.00364 -0.00706 -0.01075 1.90006 A4 1.92306 -0.00007 0.00266 0.00477 0.00733 1.93039 A5 1.91385 -0.00022 -0.00347 -0.00774 -0.01137 1.90249 A6 1.86010 0.00026 0.00015 0.00213 0.00233 1.86243 A7 2.05546 0.00162 0.00052 0.00175 0.00226 2.05772 A8 2.14321 0.00071 -0.00121 -0.00074 -0.00196 2.14125 A9 2.08407 -0.00233 0.00063 -0.00102 -0.00039 2.08368 A10 1.95682 -0.00645 0.00079 -0.00703 -0.00625 1.95057 A11 1.87985 0.00113 -0.00315 0.00685 0.00371 1.88356 A12 1.92732 0.00203 -0.00245 -0.00427 -0.00675 1.92056 A13 1.95098 0.00238 0.00280 0.00183 0.00463 1.95561 A14 1.90852 0.00201 0.00073 -0.00083 -0.00016 1.90837 A15 1.83664 -0.00068 0.00126 0.00414 0.00537 1.84200 A16 2.01637 0.00035 0.00170 0.00684 0.00852 2.02489 A17 1.89263 0.00035 -0.00065 -0.00187 -0.00255 1.89008 A18 1.91345 0.00036 -0.00063 0.00152 0.00089 1.91434 A19 1.85836 0.00068 0.00346 -0.00441 -0.00095 1.85741 A20 1.92721 -0.00136 -0.00320 0.00032 -0.00289 1.92432 A21 1.84717 -0.00041 -0.00068 -0.00357 -0.00425 1.84292 A22 2.12804 -0.00911 -0.00234 -0.00943 -0.01183 2.11621 A23 2.04549 0.00914 0.00340 0.01420 0.01755 2.06304 A24 2.10436 0.00001 -0.00001 -0.00572 -0.00578 2.09858 A25 2.14526 -0.00645 -0.00305 -0.00310 -0.00619 2.13907 A26 2.08430 0.00370 0.00233 0.00101 0.00332 2.08762 A27 2.05149 0.00277 0.00123 0.00194 0.00314 2.05462 A28 2.10903 -0.00064 -0.00036 -0.00003 -0.00041 2.10863 A29 2.08579 0.00031 -0.00076 0.00089 0.00013 2.08591 A30 2.08414 0.00037 0.00079 -0.00035 0.00043 2.08457 A31 2.09924 -0.00062 -0.00018 -0.00133 -0.00152 2.09771 A32 2.09040 0.00035 0.00027 0.00114 0.00141 2.09181 A33 2.09343 0.00027 -0.00010 0.00024 0.00014 2.09357 A34 2.09985 0.00024 0.00025 0.00068 0.00092 2.10077 A35 2.09122 -0.00022 -0.00037 -0.00038 -0.00074 2.09048 A36 2.09211 -0.00002 0.00012 -0.00030 -0.00018 2.09193 A37 2.09274 -0.00010 0.00002 0.00034 0.00035 2.09308 A38 2.09810 0.00002 0.00004 -0.00047 -0.00043 2.09767 A39 2.09225 0.00008 -0.00004 0.00013 0.00009 2.09234 A40 2.11398 -0.00165 -0.00096 -0.00161 -0.00257 2.11142 A41 2.08693 0.00045 0.00049 -0.00061 -0.00012 2.08680 A42 2.07964 0.00120 0.00046 0.00236 0.00283 2.08247 A43 2.11387 0.00199 0.00207 0.00272 0.00479 2.11866 A44 2.09735 -0.00124 -0.00170 -0.00137 -0.00307 2.09428 A45 2.07164 -0.00076 -0.00038 -0.00134 -0.00173 2.06991 A46 2.09960 0.00067 0.00042 0.00152 0.00194 2.10154 A47 2.10310 -0.00059 -0.00045 -0.00184 -0.00230 2.10080 A48 2.07854 -0.00007 -0.00001 0.00038 0.00037 2.07891 A49 2.09742 -0.00019 0.00001 -0.00073 -0.00072 2.09671 A50 2.09041 0.00024 -0.00025 0.00071 0.00046 2.09087 A51 2.09535 -0.00005 0.00024 0.00001 0.00025 2.09560 A52 2.09934 -0.00016 -0.00001 0.00006 0.00005 2.09939 A53 2.09080 0.00003 0.00019 -0.00019 -0.00000 2.09080 A54 2.09305 0.00012 -0.00018 0.00013 -0.00005 2.09299 A55 2.09379 0.00015 -0.00021 0.00035 0.00013 2.09392 A56 2.09845 -0.00012 -0.00002 -0.00035 -0.00036 2.09809 A57 2.09095 -0.00004 0.00023 -0.00000 0.00023 2.09118 A58 2.10333 0.00029 0.00011 0.00033 0.00043 2.10376 A59 2.08532 -0.00043 -0.00019 -0.00098 -0.00117 2.08415 A60 2.09267 0.00014 0.00003 0.00059 0.00062 2.09328 D1 -3.08208 -0.00025 0.01296 0.08525 0.09824 -2.98385 D2 0.09199 -0.00013 0.01546 0.08577 0.10125 0.19324 D3 -0.95062 -0.00034 0.01916 0.09649 0.11570 -0.83492 D4 2.22345 -0.00022 0.02165 0.09701 0.11871 2.34216 D5 1.09383 -0.00004 0.02029 0.10031 0.12053 1.21436 D6 -2.01529 0.00008 0.02279 0.10084 0.12355 -1.89174 D7 2.93221 -0.00020 0.00147 0.03887 0.04036 2.97257 D8 -1.19753 -0.00061 0.00332 0.04139 0.04471 -1.15282 D9 0.79924 0.00026 0.00174 0.04788 0.04961 0.84884 D10 -0.24073 -0.00026 -0.00096 0.03837 0.03742 -0.20331 D11 1.91273 -0.00067 0.00089 0.04088 0.04176 1.95449 D12 -2.37370 0.00020 -0.00069 0.04737 0.04666 -2.32703 D13 0.93183 -0.00162 -0.00247 -0.04653 -0.04899 0.88283 D14 3.01536 -0.00026 0.00258 -0.04912 -0.04654 2.96882 D15 -1.25881 -0.00036 0.00108 -0.05358 -0.05251 -1.31132 D16 -1.18111 -0.00019 -0.00095 -0.05170 -0.05264 -1.23375 D17 0.90243 0.00117 0.00409 -0.05429 -0.05019 0.85224 D18 2.91144 0.00107 0.00259 -0.05875 -0.05616 2.85529 D19 3.07546 -0.00199 -0.00454 -0.05734 -0.06189 3.01358 D20 -1.12419 -0.00063 0.00051 -0.05993 -0.05943 -1.18362 D21 0.88483 -0.00073 -0.00100 -0.06439 -0.06540 0.81943 D22 -2.34502 0.00136 -0.00815 -0.00428 -0.01242 -2.35744 D23 0.90638 0.00095 -0.01741 0.00591 -0.01149 0.89489 D24 1.83590 0.00020 -0.01084 -0.00296 -0.01382 1.82208 D25 -1.19589 -0.00021 -0.02010 0.00722 -0.01288 -1.20877 D26 -0.16147 0.00099 -0.01037 0.00348 -0.00690 -0.16836 D27 3.08993 0.00057 -0.01963 0.01366 -0.00597 3.08397 D28 0.49984 -0.00042 0.01157 0.00483 0.01641 0.51625 D29 -2.56978 -0.00073 0.00441 0.00731 0.01177 -2.55802 D30 -2.75520 0.00054 0.02140 -0.00448 0.01689 -2.73832 D31 0.45836 0.00023 0.01425 -0.00200 0.01224 0.47060 D32 0.60502 -0.00019 -0.00102 -0.02195 -0.02294 0.58208 D33 -2.50897 -0.00029 -0.00029 -0.02238 -0.02264 -2.53161 D34 -2.42834 0.00003 -0.00993 -0.01164 -0.02160 -2.44993 D35 0.74086 -0.00008 -0.00920 -0.01207 -0.02130 0.71956 D36 -3.07507 -0.00061 -0.00949 -0.00439 -0.01384 -3.08891 D37 0.16571 -0.00101 -0.00535 -0.01030 -0.01562 0.15009 D38 -0.00418 -0.00026 -0.00240 -0.00686 -0.00926 -0.01344 D39 -3.04659 -0.00067 0.00175 -0.01276 -0.01104 -3.05763 D40 3.06970 -0.00006 0.00591 0.00170 0.00766 3.07736 D41 0.00679 -0.00019 0.00600 -0.00062 0.00544 0.01223 D42 -0.00376 0.00003 -0.00061 0.00425 0.00362 -0.00013 D43 -3.06666 -0.00010 -0.00052 0.00193 0.00140 -3.06526 D44 0.00793 0.00032 0.00318 0.00466 0.00784 0.01577 D45 -3.11745 0.00012 0.00370 0.00199 0.00569 -3.11176 D46 3.05043 0.00072 -0.00104 0.01063 0.00960 3.06003 D47 -0.07494 0.00052 -0.00051 0.00796 0.00745 -0.06750 D48 -0.00378 -0.00014 -0.00092 0.00036 -0.00057 -0.00435 D49 3.13634 -0.00020 -0.00015 -0.00180 -0.00196 3.13438 D50 3.12156 0.00006 -0.00144 0.00304 0.00160 3.12316 D51 -0.02150 -0.00000 -0.00067 0.00088 0.00020 -0.02130 D52 -0.00412 -0.00009 -0.00208 -0.00297 -0.00506 -0.00918 D53 3.12213 -0.00005 -0.00061 -0.00363 -0.00423 3.11790 D54 3.13895 -0.00003 -0.00285 -0.00081 -0.00367 3.13528 D55 -0.01799 0.00001 -0.00138 -0.00146 -0.00284 -0.02082 D56 0.00787 0.00014 0.00283 0.00056 0.00340 0.01127 D57 3.07110 0.00023 0.00273 0.00273 0.00549 3.07659 D58 -3.11843 0.00010 0.00136 0.00121 0.00258 -3.11585 D59 -0.05520 0.00020 0.00127 0.00339 0.00467 -0.05054 D60 3.13889 -0.00004 -0.00100 -0.00126 -0.00226 3.13663 D61 0.06504 -0.00012 -0.00027 -0.00233 -0.00259 0.06245 D62 -0.02990 0.00005 -0.00174 -0.00084 -0.00258 -0.03249 D63 -3.10376 -0.00003 -0.00101 -0.00191 -0.00291 -3.10667 D64 3.10091 0.00023 0.00009 0.00501 0.00510 3.10601 D65 0.02513 0.00026 0.00104 0.00622 0.00726 0.03239 D66 -0.01374 0.00009 0.00076 0.00453 0.00529 -0.00845 D67 -3.08952 0.00011 0.00171 0.00574 0.00745 -3.08207 D68 0.04754 -0.00012 0.00113 -0.00253 -0.00139 0.04615 D69 -3.09115 -0.00011 0.00018 -0.00171 -0.00152 -3.09267 D70 3.12234 -0.00007 0.00039 -0.00156 -0.00117 3.12117 D71 -0.01635 -0.00006 -0.00056 -0.00075 -0.00131 -0.01766 D72 -0.02158 0.00007 0.00049 0.00228 0.00277 -0.01881 D73 3.11935 0.00003 0.00073 0.00155 0.00229 3.12164 D74 3.11710 0.00006 0.00144 0.00147 0.00291 3.12001 D75 -0.02516 0.00002 0.00169 0.00074 0.00242 -0.02273 D76 -0.02213 0.00009 -0.00146 0.00144 -0.00001 -0.02214 D77 3.12027 -0.00002 -0.00012 -0.00152 -0.00164 3.11863 D78 3.12013 0.00012 -0.00170 0.00218 0.00047 3.12060 D79 -0.02066 0.00002 -0.00037 -0.00079 -0.00115 -0.02181 D80 0.03957 -0.00016 0.00081 -0.00486 -0.00404 0.03553 D81 3.11507 -0.00021 -0.00015 -0.00614 -0.00629 3.10879 D82 -3.10283 -0.00006 -0.00052 -0.00190 -0.00242 -3.10525 D83 -0.02732 -0.00010 -0.00148 -0.00318 -0.00466 -0.03199 Item Value Threshold Converged? Maximum Force 0.009140 0.000450 NO RMS Force 0.001427 0.000300 NO Maximum Displacement 0.240480 0.001800 NO RMS Displacement 0.046576 0.001200 NO Predicted change in Energy=-2.829717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701616 -1.313905 0.776880 2 6 0 0.880775 -0.679163 2.128198 3 6 0 1.240023 0.798577 2.178703 4 6 0 1.155130 1.356420 3.606410 5 6 0 1.880439 0.577476 4.660398 6 6 0 1.271563 0.291362 5.922221 7 6 0 -0.132625 0.142842 6.077329 8 6 0 -0.686573 -0.071506 7.320317 9 6 0 0.129490 -0.127096 8.453175 10 6 0 1.509424 0.028330 8.335685 11 6 0 2.076822 0.227684 7.092692 12 1 0 3.140072 0.407470 7.018961 13 1 0 2.136579 0.006671 9.217540 14 1 0 -0.313940 -0.289305 9.428226 15 1 0 -1.755675 -0.210132 7.417084 16 1 0 -0.762888 0.108152 5.203137 17 6 0 3.269842 0.237825 4.426676 18 6 0 4.126496 1.099086 3.706541 19 6 0 5.449931 0.757632 3.500511 20 6 0 5.936391 -0.469072 3.956339 21 6 0 5.098933 -1.346163 4.640286 22 6 0 3.784279 -0.991577 4.893832 23 1 0 3.125534 -1.685806 5.398440 24 1 0 5.471573 -2.305960 4.974548 25 1 0 6.969595 -0.738986 3.775624 26 1 0 6.109319 1.445543 2.986655 27 1 0 3.771483 2.062412 3.363137 28 1 0 1.592478 2.365506 3.609336 29 1 0 0.113163 1.488779 3.886431 30 1 0 2.239379 0.916750 1.750523 31 1 0 0.572848 1.368787 1.526919 32 8 0 0.785746 -1.304829 3.164149 33 1 0 0.295426 -2.316759 0.885243 34 1 0 0.061264 -0.707495 0.133239 35 1 0 1.677313 -1.375674 0.282320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503680 0.000000 3 C 2.591827 1.521619 0.000000 4 C 3.916957 2.530609 1.535169 0.000000 5 C 4.477572 2.998417 2.572514 1.497905 0.000000 6 C 5.419987 3.935638 3.777855 2.551644 1.429961 7 C 5.559930 4.159124 4.184906 3.039165 2.499805 8 C 6.803469 5.457466 5.559228 4.384512 3.753118 9 C 7.788539 6.393320 6.438878 5.171449 4.236437 10 C 7.719436 6.279224 6.210821 4.924977 3.734562 11 C 6.645086 5.186435 5.017315 3.778588 2.465152 12 H 6.919015 5.495886 5.214523 4.060296 2.679253 13 H 8.663012 7.232302 7.139759 5.854045 4.599888 14 H 8.770801 7.407412 7.493590 6.225763 5.319661 15 H 7.165815 5.928168 6.118198 5.044612 4.630439 16 H 4.874297 3.574457 3.692634 2.790430 2.738979 17 C 4.724898 3.439696 3.080258 2.529051 1.449286 18 C 5.112264 4.023436 3.279683 2.984169 2.495334 19 C 5.852856 4.982450 4.412729 4.337635 3.757535 20 C 6.182683 5.380102 5.179073 5.129847 4.247554 21 C 5.853490 4.954628 5.054749 4.891466 3.749600 22 C 5.153251 4.022023 4.129142 3.752728 2.478109 23 H 5.231874 4.092281 4.482635 4.043390 2.686524 24 H 6.430947 5.641241 5.946504 5.823789 4.616183 25 H 6.972128 6.308037 6.143473 6.182829 5.330611 26 H 6.460720 5.708677 4.978091 4.993599 4.630160 27 H 5.245219 4.171031 3.067320 2.720830 2.732027 28 H 4.728055 3.459812 2.150861 1.099789 2.093968 29 H 4.227366 2.894924 2.159290 1.087026 2.133720 30 H 2.878978 2.129643 1.093624 2.193906 2.951494 31 H 2.788543 2.156491 1.093199 2.159511 3.486353 32 O 2.388768 1.213954 2.366810 2.722919 2.642004 33 H 1.087405 2.137590 3.502945 4.651461 5.014046 34 H 1.091814 2.156910 2.800294 4.185595 5.045365 35 H 1.095623 2.127643 2.918023 4.334350 4.798293 6 7 8 9 10 6 C 0.000000 7 C 1.420513 0.000000 8 C 2.433237 1.377615 0.000000 9 C 2.808053 2.405455 1.397288 0.000000 10 C 2.439380 2.794568 2.421434 1.393621 0.000000 11 C 1.422147 2.433067 2.788849 2.401850 1.380838 12 H 2.169711 3.415735 3.868261 3.377326 2.129911 13 H 3.418835 3.876694 3.402315 2.151872 1.082340 14 H 3.891409 3.383510 2.151644 1.083360 2.149232 15 H 3.413251 2.133970 1.082387 2.152726 3.400231 16 H 2.165557 1.078261 2.126159 3.378524 3.870741 17 C 2.496525 3.782916 4.911421 5.119342 4.292238 18 C 3.703012 4.967408 6.131500 6.325354 5.424441 19 C 4.851891 6.179230 7.275649 7.322480 6.279999 20 C 5.118943 6.458018 7.438956 7.352454 6.246929 21 C 4.355871 5.625960 6.502261 6.381191 5.331958 22 C 3.002875 4.246140 5.169417 5.174333 4.249885 23 H 2.760570 3.797426 4.564179 4.553818 3.765300 24 H 5.028345 6.214483 6.958318 6.736924 5.696032 25 H 6.175522 7.517779 8.463291 8.309087 7.155166 26 H 5.775254 7.085982 8.201598 8.253144 7.195808 27 H 3.991883 5.127733 6.331441 6.630727 5.829292 28 H 3.123219 3.742620 4.990439 5.640583 5.273298 29 H 2.630615 2.583019 3.855598 4.844219 4.886545 30 H 4.327914 4.994655 6.368709 7.103998 6.684795 31 H 4.579053 4.765172 6.101152 7.099807 7.002379 32 O 3.223478 3.380203 4.578487 5.458161 5.389417 33 H 5.755544 5.761130 6.885904 7.880086 7.904576 34 H 5.997904 6.007734 7.253815 8.340434 8.361742 35 H 5.895093 6.258106 7.538051 8.409374 8.176558 11 12 13 14 15 11 C 0.000000 12 H 1.080861 0.000000 13 H 2.137147 2.449773 0.000000 14 H 3.381973 4.268519 2.477304 0.000000 15 H 3.871040 4.950583 4.293983 2.475795 0.000000 16 H 3.413013 4.315079 4.953043 4.267424 2.447139 17 C 2.920794 2.601069 4.928498 6.175505 5.865068 18 C 4.052965 3.524697 5.960222 7.374468 7.076872 19 C 4.956055 4.223453 6.650314 8.334033 8.258140 20 C 5.021798 4.238795 6.507315 8.309062 8.438702 21 C 4.198148 3.545485 5.617558 7.303459 7.482434 22 C 3.039242 2.624597 4.733483 6.152180 6.137470 23 H 2.762559 2.647282 4.292788 5.478994 5.484409 24 H 4.736056 4.120465 5.871408 7.574584 7.911485 25 H 5.989710 5.147703 7.316317 9.230602 9.469438 26 H 5.882495 5.114050 7.528409 9.260766 9.177586 27 H 4.488618 4.062335 6.416621 7.681574 7.221387 28 H 4.115658 4.225457 6.108363 6.673975 5.687089 29 H 3.965656 4.488223 5.891653 5.835708 4.341009 30 H 5.388878 5.369083 7.522975 8.180534 7.024260 31 H 5.877235 6.138184 7.965317 8.121965 6.527561 32 O 4.410094 4.830569 6.339426 6.440440 5.073917 33 H 6.941181 7.289440 8.843944 8.801390 7.163089 34 H 7.305547 7.624655 9.345667 9.311952 7.523498 35 H 7.007962 7.120505 9.053174 9.422997 8.003046 16 17 18 19 20 16 H 0.000000 17 C 4.108846 0.000000 18 C 5.208438 1.412169 0.000000 19 C 6.474556 2.425030 1.382216 0.000000 20 C 6.838716 2.798465 2.407746 1.396147 0.000000 21 C 6.065705 2.429038 2.792268 2.418315 1.392268 22 C 4.688475 1.412200 2.428507 2.788454 2.404890 23 H 4.286753 2.159978 3.408823 3.869800 3.385412 24 H 6.689447 3.408611 3.874457 3.399831 2.151038 25 H 7.908649 3.881521 3.386222 2.150566 1.083061 26 H 7.343611 3.405124 2.137722 1.082617 2.153123 27 H 5.269275 2.170686 1.082570 2.130377 3.383360 28 H 3.630922 2.829950 2.834521 4.180555 5.198540 29 H 2.099359 3.438222 4.036219 5.400426 6.143945 30 H 4.646287 2.946963 2.724053 3.659975 4.522613 31 H 4.109498 4.118428 4.177548 5.296651 6.168258 32 O 2.924424 3.185042 4.151338 5.110921 5.277803 33 H 5.064033 5.283446 5.857032 6.546788 6.683268 34 H 5.200805 5.442628 5.705991 6.520954 7.013563 35 H 5.689531 4.723898 4.883464 5.398184 5.697376 21 22 23 24 25 21 C 0.000000 22 C 1.385039 0.000000 23 H 2.141135 1.081909 0.000000 24 H 1.082498 2.140346 2.463367 0.000000 25 H 2.148414 3.385326 4.278646 2.477276 0.000000 26 H 3.398382 3.870748 4.952274 4.293275 2.476835 27 H 3.874483 3.416144 4.313798 4.956776 4.271522 28 H 5.209085 4.209979 4.686606 6.223646 6.211192 29 H 5.784730 4.543579 4.630177 6.655569 7.210124 30 H 4.652801 3.988586 4.567917 5.588137 5.405316 31 H 6.127762 5.217347 5.552965 7.027619 7.100547 32 O 4.558977 3.475792 3.257577 5.122186 6.239718 33 H 6.173823 5.476951 5.364379 6.596592 7.442326 34 H 6.789660 6.050189 6.170023 7.434030 7.809802 35 H 5.540778 5.084572 5.326181 6.105640 6.373131 26 27 28 29 30 26 H 0.000000 27 H 2.446986 0.000000 28 H 4.651442 2.213717 0.000000 29 H 6.063444 3.739813 1.741783 0.000000 30 H 4.096837 2.502081 2.443882 3.067592 0.000000 31 H 5.726188 3.752877 2.523798 2.406867 1.741167 32 O 5.994704 4.504724 3.784226 2.962821 3.007790 33 H 7.236863 6.115560 5.570155 4.849997 3.870819 34 H 7.025419 5.645383 4.885816 4.348881 3.161956 35 H 5.908922 5.069262 5.007260 4.862230 2.779702 31 32 33 34 35 31 H 0.000000 32 O 3.142304 0.000000 33 H 3.751262 2.541226 0.000000 34 H 2.552451 3.173026 1.791668 0.000000 35 H 3.209507 3.017424 1.777292 1.755080 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.594566 -3.243463 -1.017358 2 6 0 -1.509573 -2.361361 -0.464419 3 6 0 -1.590961 -1.967455 1.003075 4 6 0 -0.306399 -1.274039 1.478281 5 6 0 0.180048 -0.139271 0.630114 6 6 0 1.560652 -0.014066 0.279335 7 6 0 2.419059 -1.137327 0.140480 8 6 0 3.758017 -0.972094 -0.138287 9 6 0 4.295159 0.311070 -0.270140 10 6 0 3.481753 1.433499 -0.126254 11 6 0 2.135134 1.279115 0.137371 12 1 0 1.525269 2.155178 0.307185 13 1 0 3.905028 2.426345 -0.207211 14 1 0 5.350385 0.433347 -0.482777 15 1 0 4.392318 -1.839461 -0.268274 16 1 0 2.001532 -2.131172 0.164784 17 6 0 -0.758441 0.910270 0.286412 18 6 0 -1.782243 1.302040 1.176675 19 6 0 -2.662799 2.309639 0.830432 20 6 0 -2.580498 2.910945 -0.426900 21 6 0 -1.598220 2.516068 -1.331119 22 6 0 -0.681199 1.541221 -0.974636 23 1 0 0.062831 1.213065 -1.688261 24 1 0 -1.548740 2.968091 -2.313477 25 1 0 -3.285017 3.687103 -0.699395 26 1 0 -3.415314 2.633272 1.538277 27 1 0 -1.848559 0.860443 2.162855 28 1 0 -0.489054 -0.857668 2.479684 29 1 0 0.481442 -2.011705 1.607822 30 1 0 -2.472129 -1.332840 1.132769 31 1 0 -1.773936 -2.852038 1.618800 32 8 0 -0.603981 -1.929396 -1.147788 33 1 0 -2.333077 -3.575101 -2.019401 34 1 0 -2.783053 -4.099430 -0.366321 35 1 0 -3.527623 -2.671013 -1.063130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5207165 0.3625576 0.2513574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1244.3573017825 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.10D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.94D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 -0.006236 -0.000497 0.003728 Ang= -0.83 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) = -733.233401524 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 0.000771188 -0.000291976 -0.000075562 2 6 -0.000065474 0.001173877 -0.000094012 3 6 -0.000420779 0.001113960 -0.000708189 4 6 -0.000542233 0.000226665 0.000699796 5 6 0.002425857 -0.002447428 -0.004048343 6 6 -0.001765568 0.000579833 0.005471203 7 6 0.003610990 -0.000656317 -0.001848300 8 6 -0.000432378 -0.000524896 0.000168261 9 6 0.000697101 0.000262307 0.000139209 10 6 -0.001312468 -0.000193410 0.000701067 11 6 0.000062839 0.000697023 -0.001952169 12 1 -0.000110033 -0.000339803 -0.000199952 13 1 -0.000027696 0.000100111 0.000060890 14 1 -0.000022875 0.000110725 -0.000040016 15 1 0.000001931 -0.000235767 -0.000036069 16 1 -0.001489864 0.001170868 -0.001454619 17 6 -0.000510432 0.000264332 0.001146491 18 6 0.000560369 -0.000377454 0.000118742 19 6 0.000015110 0.000137321 -0.000120046 20 6 0.000085348 0.000143176 -0.000025251 21 6 -0.000499318 0.000349514 0.000293925 22 6 0.000571496 -0.000279346 0.000030471 23 1 0.000008815 0.000140677 -0.000387347 24 1 0.000043117 0.000026511 0.000042511 25 1 0.000027265 -0.000016607 -0.000105688 26 1 0.000069386 -0.000128404 -0.000068973 27 1 -0.000118620 -0.000166897 0.000144733 28 1 -0.000852274 -0.000468459 0.000227088 29 1 -0.000365077 0.000519316 0.001262459 30 1 -0.000061929 -0.000686296 -0.000383781 31 1 0.000102105 -0.000369500 -0.000318844 32 8 0.000354996 0.000426615 0.000986110 33 1 -0.000128072 -0.000173566 -0.000211246 34 1 -0.000486008 -0.000081769 0.000420733 35 1 -0.000196817 -0.000004936 0.000164719 ------------------------------------------------------------------- Cartesian Forces: Max 0.005471203 RMS 0.001004677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006432940 RMS 0.001001536 Search for a local minimum. Step number 39 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 38 39 DE= -3.39D-04 DEPred=-2.83D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 4.5902D-01 1.0497D+00 Trust test= 1.20D+00 RLast= 3.50D-01 DXMaxT set to 4.59D-01 ITU= 1 1 -1 1 -1 0 -1 -1 1 1 1 0 0 -1 -1 0 0 1 1 1 ITU= 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00292 0.00572 0.01099 0.01471 Eigenvalues --- 0.01525 0.01689 0.01831 0.01901 0.02009 Eigenvalues --- 0.02049 0.02108 0.02145 0.02192 0.02207 Eigenvalues --- 0.02217 0.02237 0.02244 0.02253 0.02285 Eigenvalues --- 0.02292 0.02297 0.02577 0.03004 0.03752 Eigenvalues --- 0.03857 0.04343 0.04892 0.05386 0.05999 Eigenvalues --- 0.07045 0.07237 0.09236 0.10037 0.13014 Eigenvalues --- 0.14938 0.15408 0.15872 0.15975 0.15980 Eigenvalues --- 0.15997 0.16000 0.16003 0.16012 0.16037 Eigenvalues --- 0.16062 0.16095 0.16159 0.16340 0.21280 Eigenvalues --- 0.21815 0.21959 0.22040 0.22673 0.23196 Eigenvalues --- 0.23507 0.23993 0.24795 0.25154 0.26112 Eigenvalues --- 0.27208 0.29116 0.29850 0.30597 0.31108 Eigenvalues --- 0.32480 0.33777 0.34259 0.34353 0.34409 Eigenvalues --- 0.34552 0.34809 0.35086 0.35306 0.35576 Eigenvalues --- 0.35580 0.35599 0.35612 0.35673 0.35679 Eigenvalues --- 0.36330 0.37061 0.37775 0.39459 0.40003 Eigenvalues --- 0.40346 0.42709 0.43645 0.44869 0.45136 Eigenvalues --- 0.45548 0.47060 0.47497 0.48454 0.49275 Eigenvalues --- 0.50721 0.89650 0.99991 2.18376 RFO step: Lambda=-1.61402334D-04 EMin= 1.50717127D-03 Quartic linear search produced a step of 0.79312. Iteration 1 RMS(Cart)= 0.03768264 RMS(Int)= 0.00089217 Iteration 2 RMS(Cart)= 0.00137957 RMS(Int)= 0.00002398 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00002398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84154 -0.00003 0.00099 0.00049 0.00148 2.84303 R2 2.05490 0.00019 0.00028 0.00067 0.00096 2.05585 R3 2.06323 -0.00001 -0.00235 0.00028 -0.00208 2.06115 R4 2.07043 -0.00025 0.00173 -0.00095 0.00079 2.07121 R5 2.87544 -0.00112 -0.00131 -0.00018 -0.00148 2.87396 R6 2.29404 0.00059 0.00027 -0.00014 0.00013 2.29417 R7 2.90105 -0.00020 -0.00282 0.00426 0.00144 2.90249 R8 2.06665 0.00002 -0.00002 -0.00006 -0.00008 2.06657 R9 2.06585 -0.00007 0.00011 0.00019 0.00030 2.06615 R10 2.83063 0.00025 0.00007 0.00175 0.00183 2.83246 R11 2.07830 -0.00077 0.00048 -0.00104 -0.00055 2.07775 R12 2.05418 0.00074 0.00060 -0.00029 0.00030 2.05448 R13 2.70223 0.00103 0.00121 0.00493 0.00615 2.70838 R14 2.73875 0.00005 -0.00315 0.00195 -0.00120 2.73755 R15 2.68438 -0.00231 -0.00227 -0.00051 -0.00278 2.68161 R16 2.68747 -0.00177 -0.00130 -0.00075 -0.00205 2.68542 R17 2.60332 0.00036 0.00055 0.00040 0.00095 2.60427 R18 2.03762 0.00201 0.00079 0.00088 0.00167 2.03929 R19 2.64049 0.00028 -0.00037 0.00009 -0.00027 2.64022 R20 2.04541 0.00003 0.00004 -0.00006 -0.00002 2.04539 R21 2.63356 -0.00038 0.00025 -0.00053 -0.00028 2.63328 R22 2.04725 -0.00004 -0.00003 0.00003 0.00000 2.04725 R23 2.60941 0.00105 0.00033 0.00068 0.00101 2.61042 R24 2.04533 0.00003 0.00003 0.00010 0.00013 2.04545 R25 2.04253 -0.00015 0.00023 0.00050 0.00074 2.04327 R26 2.66861 0.00007 -0.00111 0.00064 -0.00047 2.66814 R27 2.66867 -0.00004 0.00221 -0.00029 0.00192 2.67059 R28 2.61201 -0.00002 -0.00032 0.00032 0.00000 2.61201 R29 2.04576 -0.00016 -0.00071 -0.00001 -0.00071 2.04505 R30 2.63834 -0.00024 -0.00010 -0.00047 -0.00057 2.63776 R31 2.04585 -0.00001 -0.00004 -0.00000 -0.00004 2.04581 R32 2.63101 0.00009 0.00041 0.00008 0.00049 2.63149 R33 2.04669 0.00005 0.00009 -0.00000 0.00008 2.04677 R34 2.61734 -0.00037 -0.00099 -0.00019 -0.00117 2.61617 R35 2.04562 0.00001 0.00001 0.00009 0.00009 2.04572 R36 2.04451 -0.00028 -0.00034 0.00085 0.00051 2.04503 A1 1.92224 0.00034 -0.00202 0.00135 -0.00077 1.92147 A2 1.94465 -0.00054 0.01152 -0.00355 0.00795 1.95260 A3 1.90006 0.00007 -0.00853 0.00148 -0.00709 1.89297 A4 1.93039 -0.00017 0.00581 -0.00282 0.00292 1.93331 A5 1.90249 -0.00007 -0.00901 0.00003 -0.00911 1.89338 A6 1.86243 0.00038 0.00185 0.00369 0.00557 1.86800 A7 2.05772 0.00151 0.00179 0.00150 0.00329 2.06101 A8 2.14125 0.00033 -0.00155 -0.00290 -0.00446 2.13679 A9 2.08368 -0.00185 -0.00031 0.00145 0.00114 2.08482 A10 1.95057 -0.00494 -0.00496 0.00470 -0.00031 1.95025 A11 1.88356 0.00083 0.00295 0.00349 0.00643 1.88999 A12 1.92056 0.00157 -0.00536 -0.00691 -0.01230 1.90826 A13 1.95561 0.00203 0.00367 0.00330 0.00695 1.96255 A14 1.90837 0.00154 -0.00012 -0.00207 -0.00228 1.90609 A15 1.84200 -0.00075 0.00426 -0.00312 0.00116 1.84316 A16 2.02489 -0.00087 0.00676 0.00342 0.01016 2.03504 A17 1.89008 0.00102 -0.00202 0.00177 -0.00025 1.88983 A18 1.91434 0.00053 0.00070 0.00122 0.00193 1.91626 A19 1.85741 0.00061 -0.00076 -0.00135 -0.00213 1.85528 A20 1.92432 -0.00069 -0.00229 -0.00359 -0.00592 1.91839 A21 1.84292 -0.00054 -0.00337 -0.00192 -0.00531 1.83761 A22 2.11621 -0.00643 -0.00938 -0.00398 -0.01337 2.10284 A23 2.06304 0.00460 0.01392 0.00033 0.01422 2.07726 A24 2.09858 0.00183 -0.00459 0.00251 -0.00209 2.09648 A25 2.13907 -0.00480 -0.00491 -0.00272 -0.00764 2.13142 A26 2.08762 0.00303 0.00263 0.00295 0.00557 2.09319 A27 2.05462 0.00177 0.00249 0.00002 0.00250 2.05712 A28 2.10863 -0.00043 -0.00032 0.00017 -0.00016 2.10846 A29 2.08591 0.00041 0.00010 0.00021 0.00030 2.08622 A30 2.08457 0.00005 0.00034 0.00002 0.00036 2.08493 A31 2.09771 -0.00033 -0.00121 -0.00003 -0.00124 2.09647 A32 2.09181 0.00015 0.00112 0.00012 0.00124 2.09306 A33 2.09357 0.00018 0.00011 -0.00008 0.00003 2.09361 A34 2.10077 0.00002 0.00073 -0.00036 0.00036 2.10113 A35 2.09048 -0.00004 -0.00059 0.00047 -0.00011 2.09037 A36 2.09193 0.00003 -0.00014 -0.00011 -0.00025 2.09168 A37 2.09308 -0.00006 0.00027 0.00030 0.00057 2.09365 A38 2.09767 -0.00001 -0.00034 -0.00051 -0.00084 2.09682 A39 2.09234 0.00007 0.00007 0.00020 0.00028 2.09262 A40 2.11142 -0.00098 -0.00204 -0.00010 -0.00214 2.10928 A41 2.08680 0.00032 -0.00010 0.00023 0.00013 2.08693 A42 2.08247 0.00067 0.00224 -0.00018 0.00207 2.08453 A43 2.11866 0.00022 0.00380 -0.00019 0.00362 2.12228 A44 2.09428 0.00021 -0.00243 0.00116 -0.00127 2.09302 A45 2.06991 -0.00043 -0.00137 -0.00100 -0.00237 2.06754 A46 2.10154 0.00041 0.00154 0.00069 0.00223 2.10377 A47 2.10080 -0.00040 -0.00182 -0.00008 -0.00190 2.09890 A48 2.07891 -0.00001 0.00029 -0.00062 -0.00033 2.07858 A49 2.09671 -0.00019 -0.00057 -0.00010 -0.00067 2.09604 A50 2.09087 0.00023 0.00037 0.00032 0.00069 2.09156 A51 2.09560 -0.00004 0.00020 -0.00022 -0.00002 2.09558 A52 2.09939 -0.00012 0.00004 -0.00046 -0.00042 2.09897 A53 2.09080 0.00002 -0.00000 0.00023 0.00023 2.09102 A54 2.09299 0.00010 -0.00004 0.00023 0.00019 2.09319 A55 2.09392 0.00020 0.00010 0.00055 0.00065 2.09457 A56 2.09809 -0.00013 -0.00029 -0.00033 -0.00061 2.09748 A57 2.09118 -0.00007 0.00018 -0.00023 -0.00004 2.09114 A58 2.10376 0.00013 0.00034 0.00036 0.00070 2.10446 A59 2.08415 -0.00019 -0.00093 0.00002 -0.00091 2.08324 A60 2.09328 0.00006 0.00049 -0.00030 0.00019 2.09347 D1 -2.98385 -0.00003 0.07791 0.02505 0.10299 -2.88086 D2 0.19324 0.00008 0.08030 0.02356 0.10389 0.29712 D3 -0.83492 -0.00039 0.09176 0.01994 0.11175 -0.72317 D4 2.34216 -0.00027 0.09416 0.01845 0.11264 2.45481 D5 1.21436 -0.00020 0.09560 0.02330 0.11883 1.33319 D6 -1.89174 -0.00008 0.09799 0.02180 0.11972 -1.77202 D7 2.97257 -0.00022 0.03201 -0.00621 0.02583 2.99840 D8 -1.15282 -0.00031 0.03546 0.00344 0.03892 -1.11390 D9 0.84884 0.00007 0.03934 -0.00196 0.03734 0.88619 D10 -0.20331 -0.00029 0.02968 -0.00486 0.02484 -0.17846 D11 1.95449 -0.00038 0.03312 0.00479 0.03793 1.99242 D12 -2.32703 0.00000 0.03701 -0.00061 0.03636 -2.29068 D13 0.88283 -0.00115 -0.03886 -0.01508 -0.05392 0.82891 D14 2.96882 -0.00017 -0.03691 -0.01326 -0.05016 2.91866 D15 -1.31132 0.00003 -0.04165 -0.01392 -0.05558 -1.36689 D16 -1.23375 -0.00013 -0.04175 -0.02531 -0.06705 -1.30080 D17 0.85224 0.00084 -0.03981 -0.02349 -0.06329 0.78895 D18 2.85529 0.00105 -0.04454 -0.02415 -0.06871 2.78658 D19 3.01358 -0.00138 -0.04908 -0.02212 -0.07120 2.94238 D20 -1.18362 -0.00041 -0.04714 -0.02030 -0.06743 -1.25106 D21 0.81943 -0.00020 -0.05187 -0.02097 -0.07285 0.74658 D22 -2.35744 0.00138 -0.00985 0.01091 0.00106 -2.35638 D23 0.89489 0.00128 -0.00911 0.02248 0.01339 0.90828 D24 1.82208 0.00017 -0.01096 0.00749 -0.00347 1.81861 D25 -1.20877 0.00007 -0.01022 0.01906 0.00886 -1.19991 D26 -0.16836 0.00082 -0.00547 0.01222 0.00672 -0.16165 D27 3.08397 0.00071 -0.00473 0.02379 0.01905 3.10301 D28 0.51625 0.00009 0.01302 0.01508 0.02803 0.54428 D29 -2.55802 -0.00015 0.00933 0.01052 0.01980 -2.53822 D30 -2.73832 0.00035 0.01339 0.00313 0.01658 -2.72174 D31 0.47060 0.00012 0.00971 -0.00143 0.00835 0.47895 D32 0.58208 -0.00022 -0.01820 -0.01006 -0.02831 0.55378 D33 -2.53161 -0.00026 -0.01796 -0.00919 -0.02720 -2.55881 D34 -2.44993 0.00023 -0.01713 0.00181 -0.01527 -2.46521 D35 0.71956 0.00018 -0.01689 0.00268 -0.01417 0.70540 D36 -3.08891 -0.00040 -0.01098 -0.00117 -0.01212 -3.10103 D37 0.15009 -0.00076 -0.01239 -0.00596 -0.01833 0.13176 D38 -0.01344 -0.00012 -0.00735 0.00343 -0.00392 -0.01736 D39 -3.05763 -0.00048 -0.00876 -0.00136 -0.01013 -3.06776 D40 3.07736 -0.00008 0.00608 0.00030 0.00641 3.08377 D41 0.01223 -0.00015 0.00431 0.00104 0.00539 0.01762 D42 -0.00013 -0.00004 0.00287 -0.00394 -0.00107 -0.00121 D43 -3.06526 -0.00011 0.00111 -0.00320 -0.00210 -3.06736 D44 0.01577 0.00020 0.00622 -0.00081 0.00540 0.02117 D45 -3.11176 0.00004 0.00451 -0.00195 0.00255 -3.10921 D46 3.06003 0.00059 0.00761 0.00399 0.01161 3.07163 D47 -0.06750 0.00042 0.00591 0.00285 0.00876 -0.05874 D48 -0.00435 -0.00014 -0.00045 -0.00143 -0.00189 -0.00624 D49 3.13438 -0.00016 -0.00155 -0.00003 -0.00158 3.13279 D50 3.12316 0.00003 0.00127 -0.00029 0.00097 3.12412 D51 -0.02130 0.00001 0.00016 0.00111 0.00127 -0.02002 D52 -0.00918 -0.00002 -0.00401 0.00093 -0.00309 -0.01226 D53 3.11790 0.00001 -0.00335 0.00085 -0.00250 3.11540 D54 3.13528 0.00000 -0.00291 -0.00048 -0.00339 3.13189 D55 -0.02082 0.00003 -0.00225 -0.00056 -0.00281 -0.02363 D56 0.01127 0.00011 0.00270 0.00182 0.00453 0.01580 D57 3.07659 0.00017 0.00435 0.00110 0.00548 3.08206 D58 -3.11585 0.00009 0.00205 0.00191 0.00396 -3.11190 D59 -0.05054 0.00014 0.00370 0.00119 0.00490 -0.04564 D60 3.13663 -0.00002 -0.00180 0.00014 -0.00166 3.13497 D61 0.06245 -0.00007 -0.00205 0.00033 -0.00172 0.06073 D62 -0.03249 0.00004 -0.00205 -0.00069 -0.00274 -0.03522 D63 -3.10667 -0.00001 -0.00231 -0.00050 -0.00280 -3.10947 D64 3.10601 0.00013 0.00404 0.00109 0.00514 3.11115 D65 0.03239 0.00016 0.00576 -0.00019 0.00557 0.03797 D66 -0.00845 0.00008 0.00419 0.00193 0.00612 -0.00233 D67 -3.08207 0.00010 0.00591 0.00065 0.00655 -3.07552 D68 0.04615 -0.00010 -0.00110 -0.00080 -0.00190 0.04425 D69 -3.09267 -0.00009 -0.00121 -0.00036 -0.00156 -3.09424 D70 3.12117 -0.00007 -0.00093 -0.00097 -0.00189 3.11927 D71 -0.01766 -0.00005 -0.00104 -0.00053 -0.00156 -0.01922 D72 -0.01881 0.00005 0.00220 0.00110 0.00331 -0.01550 D73 3.12164 0.00000 0.00181 -0.00039 0.00142 3.12305 D74 3.12001 0.00004 0.00231 0.00066 0.00297 3.12298 D75 -0.02273 -0.00001 0.00192 -0.00084 0.00109 -0.02165 D76 -0.02214 0.00007 -0.00001 0.00015 0.00013 -0.02201 D77 3.11863 -0.00003 -0.00130 -0.00100 -0.00231 3.11632 D78 3.12060 0.00012 0.00038 0.00165 0.00202 3.12262 D79 -0.02181 0.00003 -0.00091 0.00050 -0.00042 -0.02223 D80 0.03553 -0.00013 -0.00321 -0.00166 -0.00487 0.03066 D81 3.10879 -0.00017 -0.00499 -0.00036 -0.00535 3.10344 D82 -3.10525 -0.00004 -0.00192 -0.00052 -0.00244 -3.10769 D83 -0.03199 -0.00007 -0.00370 0.00078 -0.00292 -0.03491 Item Value Threshold Converged? Maximum Force 0.006433 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.202191 0.001800 NO RMS Displacement 0.037769 0.001200 NO Predicted change in Energy=-9.421269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719115 -1.302485 0.776356 2 6 0 0.896004 -0.663539 2.126865 3 6 0 1.195940 0.826470 2.180291 4 6 0 1.148202 1.365241 3.617838 5 6 0 1.886097 0.574675 4.655687 6 6 0 1.279066 0.293607 5.923212 7 6 0 -0.122998 0.130038 6.068643 8 6 0 -0.682798 -0.092520 7.308120 9 6 0 0.127071 -0.134713 8.445812 10 6 0 1.505248 0.039969 8.336823 11 6 0 2.079036 0.241830 7.096577 12 1 0 3.141224 0.431634 7.027051 13 1 0 2.126045 0.030727 9.223463 14 1 0 -0.319943 -0.301897 9.418385 15 1 0 -1.750505 -0.245215 7.398808 16 1 0 -0.748520 0.095951 5.189941 17 6 0 3.273958 0.231271 4.422229 18 6 0 4.130626 1.075507 3.682699 19 6 0 5.453489 0.729977 3.479807 20 6 0 5.941034 -0.486063 3.961394 21 6 0 5.103904 -1.348937 4.664098 22 6 0 3.789486 -0.990709 4.910254 23 1 0 3.129970 -1.676844 5.425398 24 1 0 5.477065 -2.302008 5.016679 25 1 0 6.973979 -0.759853 3.784811 26 1 0 6.111479 1.406136 2.948892 27 1 0 3.774951 2.031335 3.320723 28 1 0 1.591088 2.371574 3.623850 29 1 0 0.114568 1.505125 3.924445 30 1 0 2.163944 0.999043 1.701639 31 1 0 0.465853 1.364817 1.569890 32 8 0 0.844418 -1.299454 3.159724 33 1 0 0.258329 -2.282114 0.883847 34 1 0 0.136953 -0.673091 0.102111 35 1 0 1.707847 -1.431611 0.321343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504466 0.000000 3 C 2.594388 1.520836 0.000000 4 C 3.921084 2.530326 1.535934 0.000000 5 C 4.464839 2.984694 2.582112 1.498871 0.000000 6 C 5.417673 3.933842 3.781575 2.545638 1.433215 7 C 5.547033 4.147980 4.164600 3.024586 2.496118 8 C 6.789206 5.446474 5.537944 4.369875 3.752302 9 C 7.780409 6.387488 6.428305 5.157703 4.238213 10 C 7.718864 6.279306 6.214269 4.914535 3.739214 11 C 6.646765 5.188188 5.029068 3.772284 2.471022 12 H 6.924231 5.500204 5.237471 4.057893 2.686852 13 H 8.666633 7.235794 7.148746 5.844668 4.606303 14 H 8.761591 7.401052 7.480716 6.211372 5.321492 15 H 7.146588 5.913746 6.087936 5.029096 4.628369 16 H 4.856883 3.558612 3.656853 2.771310 2.730533 17 C 4.708718 3.424040 3.114274 2.540034 1.448650 18 C 5.073469 3.988443 3.306301 2.997167 2.497089 19 C 5.818406 4.954090 4.452502 4.354091 3.759402 20 C 6.170855 5.371156 5.235549 5.149427 4.248496 21 C 5.860296 4.961224 5.116040 4.910091 3.748951 22 C 5.158827 4.028217 4.181066 3.767920 2.477523 23 H 5.250330 4.110683 4.531862 4.055732 2.684961 24 H 6.451161 5.658775 6.013360 5.843332 4.615265 25 H 6.961938 6.300781 6.202954 6.203514 5.331598 26 H 6.413590 5.671020 5.008920 5.008321 4.632314 27 H 5.189055 4.120191 3.066526 2.726127 2.733452 28 H 4.729405 3.454854 2.151128 1.099496 2.092979 29 H 4.261293 2.923190 2.161484 1.087187 2.130438 30 H 2.870664 2.133698 1.093581 2.199466 2.997281 31 H 2.794340 2.146969 1.093359 2.158632 3.487630 32 O 2.386662 1.214021 2.366941 2.720800 2.614452 33 H 1.087911 2.138108 3.496166 4.644327 5.003763 34 H 1.090713 2.162378 2.772899 4.187810 5.035025 35 H 1.096038 2.123425 2.969287 4.359181 4.779487 6 7 8 9 10 6 C 0.000000 7 C 1.419044 0.000000 8 C 2.432277 1.378119 0.000000 9 C 2.806076 2.404904 1.397144 0.000000 10 C 2.437419 2.793554 2.421431 1.393472 0.000000 11 C 1.421063 2.432715 2.790030 2.402580 1.381374 12 H 2.169135 3.415356 3.869998 3.379164 2.131977 13 H 3.417329 3.875687 3.401960 2.151281 1.082407 14 H 3.889433 3.383213 2.151446 1.083360 2.148946 15 H 3.412625 2.135166 1.082376 2.152607 3.400166 16 H 2.165146 1.079146 2.127562 3.379432 3.871107 17 C 2.497284 3.776273 4.908067 5.121139 4.299882 18 C 3.709806 4.967892 6.138161 6.338796 5.442961 19 C 4.856589 6.177314 7.279183 7.333459 6.297248 20 C 5.117671 6.449229 7.431729 7.350892 6.252783 21 C 4.348874 5.610759 6.485010 6.367461 5.326190 22 C 2.996291 4.231485 5.153429 5.161994 4.245164 23 H 2.748880 3.776293 4.537832 4.529732 3.750142 24 H 5.018189 6.195335 6.933718 6.714056 5.681861 25 H 6.173700 7.508321 8.454897 8.306376 7.160137 26 H 5.782432 7.087311 8.210422 8.270640 7.218974 27 H 4.002760 5.134199 6.346780 6.653219 5.854772 28 H 3.114862 3.733575 4.981582 5.628156 5.258885 29 H 2.611303 2.558297 3.825901 4.809572 4.852809 30 H 4.370621 5.005596 6.381856 7.135694 6.736422 31 H 4.556338 4.702148 6.030797 7.045684 6.973303 32 O 3.219259 3.382477 4.582387 5.460214 5.388238 33 H 5.750777 5.731142 6.852103 7.862052 7.905297 34 H 6.010336 6.025951 7.275687 8.361058 8.378017 35 H 5.877173 6.230745 7.504891 8.377815 8.151964 11 12 13 14 15 11 C 0.000000 12 H 1.081251 0.000000 13 H 2.137854 2.452660 0.000000 14 H 3.382534 4.270389 2.476185 0.000000 15 H 3.872201 4.952307 4.293384 2.475562 0.000000 16 H 3.413446 4.314832 4.953451 4.268688 2.449380 17 C 2.929178 2.615886 4.940624 6.177537 5.859376 18 C 4.069226 3.546573 5.984144 7.389377 7.081064 19 C 4.970537 4.244823 6.674610 8.346496 8.258759 20 C 5.027347 4.251982 6.520014 8.307376 8.428142 21 C 4.194915 3.550506 5.617733 7.288185 7.461887 22 C 3.037235 2.631375 4.734357 6.138820 6.118836 23 H 2.752927 2.647848 4.283569 5.453102 5.455542 24 H 4.726910 4.119532 5.862424 7.548560 7.883064 25 H 5.994299 5.159629 7.328466 9.227577 9.457402 26 H 5.900804 5.138428 7.559476 9.280889 9.183654 27 H 4.509493 4.086260 6.446989 7.706725 7.234924 28 H 4.102893 4.212845 6.092734 6.661540 5.680153 29 H 3.939222 4.465333 5.856576 5.799785 4.314323 30 H 5.448480 5.443992 7.583991 8.210378 7.023448 31 H 5.865810 6.148907 7.944383 8.061903 6.440554 32 O 4.404389 4.819565 6.338839 6.443733 5.080835 33 H 6.948616 7.308520 8.853631 8.780318 7.115412 34 H 7.316510 7.628949 9.362207 9.334854 7.548997 35 H 6.988703 7.105827 9.031116 9.388522 7.966068 16 17 18 19 20 16 H 0.000000 17 C 4.097319 0.000000 18 C 5.199748 1.411920 0.000000 19 C 6.464632 2.426360 1.382216 0.000000 20 C 6.826287 2.800041 2.407020 1.395844 0.000000 21 C 6.051039 2.429868 2.790760 2.417982 1.392526 22 C 4.674671 1.413213 2.427450 2.788521 2.405028 23 H 4.270940 2.160552 3.407896 3.869995 3.385757 24 H 6.673690 3.409480 3.872985 3.399334 2.150942 25 H 7.895808 3.883141 3.385798 2.150468 1.083106 26 H 7.334744 3.406252 2.138122 1.082595 2.152819 27 H 5.263220 2.168995 1.082191 2.129866 3.382257 28 H 3.620065 2.837315 2.851755 4.199253 5.215558 29 H 2.081388 3.442708 4.046200 5.413191 6.157426 30 H 4.633171 3.036975 2.792541 3.749051 4.645260 31 H 4.023617 4.160074 4.240074 5.378412 6.254810 32 O 2.933665 3.136830 4.088166 5.046244 5.223003 33 H 5.021093 5.285004 5.839681 6.542277 6.707475 34 H 5.221255 5.414988 5.641598 6.453138 6.972546 35 H 5.663076 4.694161 4.842955 5.355202 5.662499 21 22 23 24 25 21 C 0.000000 22 C 1.384419 0.000000 23 H 2.140915 1.082182 0.000000 24 H 1.082547 2.139803 2.463075 0.000000 25 H 2.148801 3.385397 4.278879 2.477195 0.000000 26 H 3.398171 3.870847 4.952499 4.292850 2.476727 27 H 3.872597 3.414611 4.312337 4.954929 4.270818 28 H 5.221512 4.218143 4.690780 6.235636 6.229547 29 H 5.795363 4.550388 4.633621 6.666605 7.225036 30 H 4.788793 4.110561 4.686146 5.732644 5.528993 31 H 6.200814 5.268118 5.586964 7.101986 7.195540 32 O 4.517611 3.439927 3.240285 5.090659 6.184935 33 H 6.216165 5.508969 5.407250 6.657019 7.472136 34 H 6.777839 6.046496 6.188947 7.437954 7.766256 35 H 5.513579 5.058232 5.304144 6.083648 6.338692 26 27 28 29 30 26 H 0.000000 27 H 2.447140 0.000000 28 H 4.671356 2.230898 0.000000 29 H 6.076549 3.746970 1.738161 0.000000 30 H 4.159856 2.506473 2.430412 3.065441 0.000000 31 H 5.811751 3.802603 2.549209 2.384747 1.742028 32 O 5.925082 4.439380 3.774834 2.997189 3.024938 33 H 7.219900 6.075428 5.562434 4.858918 3.881513 34 H 6.937025 5.559533 4.877206 4.399473 3.076233 35 H 5.860785 5.026051 5.038293 4.913787 2.832193 31 32 33 34 35 31 H 0.000000 32 O 3.125575 0.000000 33 H 3.716695 2.547300 0.000000 34 H 2.532907 3.200287 1.792987 0.000000 35 H 3.304758 2.969744 1.772249 1.758159 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.601768 -3.221348 -1.034231 2 6 0 -1.515700 -2.346921 -0.469209 3 6 0 -1.562800 -2.015016 1.014221 4 6 0 -0.289722 -1.290204 1.475753 5 6 0 0.176211 -0.145996 0.627042 6 6 0 1.560925 -0.013412 0.281942 7 6 0 2.408902 -1.139391 0.118253 8 6 0 3.747590 -0.979209 -0.167174 9 6 0 4.293107 0.302566 -0.274298 10 6 0 3.489118 1.427486 -0.101329 11 6 0 2.141594 1.278172 0.163397 12 1 0 1.536640 2.154487 0.351029 13 1 0 3.920669 2.418339 -0.161152 14 1 0 5.347891 0.421874 -0.490782 15 1 0 4.375045 -1.848020 -0.318851 16 1 0 1.984725 -2.131545 0.134410 17 6 0 -0.761073 0.905664 0.289261 18 6 0 -1.801872 1.279080 1.167223 19 6 0 -2.679308 2.291115 0.826032 20 6 0 -2.575118 2.918455 -0.416534 21 6 0 -1.576688 2.541944 -1.311245 22 6 0 -0.666241 1.560040 -0.959727 23 1 0 0.087298 1.243190 -1.668883 24 1 0 -1.511550 3.013044 -2.283732 25 1 0 -3.275900 3.699116 -0.685962 26 1 0 -3.445918 2.598134 1.526075 27 1 0 -1.884016 0.818101 2.142871 28 1 0 -0.472459 -0.876630 2.477978 29 1 0 0.516502 -2.008114 1.604533 30 1 0 -2.468058 -1.432544 1.206976 31 1 0 -1.679307 -2.938261 1.588223 32 8 0 -0.635770 -1.873972 -1.159056 33 1 0 -2.311823 -3.590262 -2.015753 34 1 0 -2.845917 -4.048652 -0.366686 35 1 0 -3.510596 -2.618639 -1.144111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5219150 0.3627135 0.2516184 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1244.6681288327 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.11D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.64D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 -0.004265 -0.000171 0.000551 Ang= -0.49 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) = -733.233518190 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0044 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 0.000960362 -0.000446041 0.000181167 2 6 0.000208901 0.000369249 -0.000209903 3 6 -0.000945639 0.000433835 -0.000055090 4 6 0.000315207 0.000857048 0.000537536 5 6 0.001976537 -0.002172752 -0.002837256 6 6 -0.001344958 0.000147175 0.003775099 7 6 0.002498752 -0.000440217 -0.001433227 8 6 -0.000187596 -0.000371111 0.000161473 9 6 0.000531155 0.000116114 0.000149980 10 6 -0.000999339 -0.000085309 0.000622227 11 6 0.000097108 0.000662547 -0.001937609 12 1 -0.000307634 -0.000360303 -0.000092225 13 1 0.000018686 0.000014860 -0.000017304 14 1 -0.000014772 0.000159292 -0.000035833 15 1 -0.000003812 -0.000188274 -0.000095495 16 1 -0.001153271 0.000719711 -0.000820679 17 6 -0.000481937 -0.000301380 0.000587041 18 6 -0.000074223 0.000120352 -0.000060379 19 6 0.000000477 0.000047393 -0.000064319 20 6 0.000028089 0.000089562 -0.000046231 21 6 -0.000307730 0.000123483 0.000196056 22 6 0.000018798 -0.000069491 0.000216454 23 1 0.000270199 0.000270500 -0.000394420 24 1 0.000011769 0.000040833 0.000034507 25 1 0.000002354 -0.000017002 -0.000068622 26 1 0.000020006 -0.000070931 -0.000041893 27 1 -0.000188468 0.000146797 -0.000006371 28 1 -0.000625655 -0.000246433 0.000211663 29 1 -0.000185370 0.000186983 0.000765466 30 1 0.000076813 -0.000842625 -0.000207758 31 1 0.000563141 0.000248647 -0.000414776 32 8 0.000120987 0.000574115 0.001258780 33 1 -0.000129097 0.000019316 -0.000121652 34 1 -0.000508453 0.000051209 0.000162611 35 1 -0.000261387 0.000212845 0.000100982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775099 RMS 0.000755266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004895516 RMS 0.000772839 Search for a local minimum. Step number 40 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 39 40 DE= -1.17D-04 DEPred=-9.42D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 7.7198D-01 1.0625D+00 Trust test= 1.24D+00 RLast= 3.54D-01 DXMaxT set to 7.72D-01 ITU= 1 1 1 -1 1 -1 0 -1 -1 1 1 1 0 0 -1 -1 0 0 1 1 ITU= 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00291 0.00590 0.01119 0.01460 Eigenvalues --- 0.01527 0.01690 0.01835 0.01903 0.02007 Eigenvalues --- 0.02048 0.02113 0.02144 0.02192 0.02201 Eigenvalues --- 0.02215 0.02238 0.02244 0.02254 0.02286 Eigenvalues --- 0.02292 0.02298 0.02583 0.03004 0.03756 Eigenvalues --- 0.03874 0.04369 0.04870 0.05372 0.05969 Eigenvalues --- 0.07006 0.07261 0.09254 0.10064 0.13011 Eigenvalues --- 0.14999 0.15422 0.15880 0.15972 0.15982 Eigenvalues --- 0.15997 0.16000 0.16003 0.16011 0.16041 Eigenvalues --- 0.16062 0.16096 0.16156 0.16331 0.21423 Eigenvalues --- 0.21818 0.21959 0.22045 0.22684 0.23213 Eigenvalues --- 0.23513 0.24093 0.24817 0.25143 0.25936 Eigenvalues --- 0.27238 0.29072 0.29968 0.30812 0.31233 Eigenvalues --- 0.32903 0.33705 0.34309 0.34364 0.34406 Eigenvalues --- 0.34544 0.34877 0.35071 0.35305 0.35576 Eigenvalues --- 0.35580 0.35600 0.35612 0.35673 0.35679 Eigenvalues --- 0.36188 0.36949 0.37667 0.39470 0.40161 Eigenvalues --- 0.40343 0.42714 0.43366 0.44868 0.45145 Eigenvalues --- 0.45560 0.46999 0.47478 0.48412 0.49223 Eigenvalues --- 0.50384 0.81020 0.99987 1.93717 RFO step: Lambda=-1.12516800D-04 EMin= 1.52559329D-03 Quartic linear search produced a step of -0.13839. Iteration 1 RMS(Cart)= 0.01340525 RMS(Int)= 0.00008084 Iteration 2 RMS(Cart)= 0.00009784 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84303 -0.00023 -0.00021 0.00071 0.00050 2.84353 R2 2.05585 0.00003 -0.00013 0.00039 0.00026 2.05611 R3 2.06115 0.00020 0.00029 0.00056 0.00085 2.06200 R4 2.07121 -0.00030 -0.00011 -0.00091 -0.00102 2.07019 R5 2.87396 -0.00089 0.00020 -0.00205 -0.00184 2.87212 R6 2.29417 0.00076 -0.00002 0.00000 -0.00002 2.29415 R7 2.90249 -0.00087 -0.00020 -0.00069 -0.00089 2.90160 R8 2.06657 0.00003 0.00001 0.00010 0.00011 2.06668 R9 2.06615 -0.00002 -0.00004 0.00055 0.00051 2.06666 R10 2.83246 -0.00058 -0.00025 0.00002 -0.00023 2.83222 R11 2.07775 -0.00048 0.00008 -0.00043 -0.00036 2.07739 R12 2.05448 0.00042 -0.00004 0.00034 0.00029 2.05478 R13 2.70838 0.00054 -0.00085 0.00039 -0.00046 2.70792 R14 2.73755 -0.00082 0.00017 -0.00161 -0.00144 2.73611 R15 2.68161 -0.00150 0.00038 -0.00030 0.00008 2.68169 R16 2.68542 -0.00168 0.00028 -0.00104 -0.00075 2.68466 R17 2.60427 0.00026 -0.00013 -0.00000 -0.00013 2.60413 R18 2.03929 0.00131 -0.00023 0.00001 -0.00022 2.03907 R19 2.64022 0.00020 0.00004 0.00007 0.00011 2.64033 R20 2.04539 0.00002 0.00000 -0.00004 -0.00003 2.04536 R21 2.63328 -0.00037 0.00004 -0.00009 -0.00005 2.63323 R22 2.04725 -0.00005 -0.00000 0.00000 0.00000 2.04726 R23 2.61042 0.00078 -0.00014 -0.00002 -0.00016 2.61026 R24 2.04545 -0.00000 -0.00002 0.00001 -0.00001 2.04545 R25 2.04327 -0.00036 -0.00010 -0.00022 -0.00032 2.04295 R26 2.66814 0.00004 0.00007 0.00071 0.00077 2.66892 R27 2.67059 -0.00035 -0.00027 0.00013 -0.00013 2.67045 R28 2.61201 -0.00005 -0.00000 -0.00044 -0.00044 2.61157 R29 2.04505 0.00019 0.00010 -0.00023 -0.00013 2.04491 R30 2.63776 -0.00004 0.00008 0.00022 0.00030 2.63806 R31 2.04581 -0.00001 0.00001 -0.00002 -0.00002 2.04579 R32 2.63149 0.00016 -0.00007 -0.00008 -0.00015 2.63134 R33 2.04677 0.00002 -0.00001 0.00003 0.00002 2.04679 R34 2.61617 -0.00025 0.00016 -0.00027 -0.00011 2.61606 R35 2.04572 -0.00002 -0.00001 -0.00001 -0.00003 2.04569 R36 2.04503 -0.00052 -0.00007 -0.00055 -0.00062 2.04441 A1 1.92147 0.00020 0.00011 -0.00060 -0.00050 1.92097 A2 1.95260 -0.00038 -0.00110 -0.00335 -0.00445 1.94815 A3 1.89297 0.00004 0.00098 0.00392 0.00491 1.89788 A4 1.93331 -0.00015 -0.00040 -0.00361 -0.00402 1.92929 A5 1.89338 0.00009 0.00126 0.00110 0.00236 1.89574 A6 1.86800 0.00022 -0.00077 0.00294 0.00217 1.87017 A7 2.06101 0.00110 -0.00045 0.00015 -0.00031 2.06070 A8 2.13679 0.00079 0.00062 0.00041 0.00103 2.13782 A9 2.08482 -0.00188 -0.00016 -0.00047 -0.00063 2.08419 A10 1.95025 -0.00490 0.00004 -0.00287 -0.00282 1.94743 A11 1.88999 0.00088 -0.00089 -0.00154 -0.00244 1.88756 A12 1.90826 0.00184 0.00170 0.00269 0.00440 1.91265 A13 1.96255 0.00181 -0.00096 0.00073 -0.00024 1.96231 A14 1.90609 0.00146 0.00031 0.00186 0.00218 1.90827 A15 1.84316 -0.00082 -0.00016 -0.00065 -0.00081 1.84235 A16 2.03504 -0.00316 -0.00141 -0.00008 -0.00149 2.03356 A17 1.88983 0.00160 0.00003 0.00143 0.00147 1.89130 A18 1.91626 0.00086 -0.00027 -0.00043 -0.00070 1.91557 A19 1.85528 0.00100 0.00030 0.00084 0.00114 1.85642 A20 1.91839 0.00058 0.00082 -0.00067 0.00015 1.91855 A21 1.83761 -0.00066 0.00073 -0.00112 -0.00039 1.83723 A22 2.10284 -0.00316 0.00185 -0.00165 0.00020 2.10304 A23 2.07726 0.00088 -0.00197 0.00319 0.00123 2.07848 A24 2.09648 0.00227 0.00029 -0.00119 -0.00090 2.09559 A25 2.13142 -0.00277 0.00106 -0.00085 0.00021 2.13163 A26 2.09319 0.00153 -0.00077 -0.00029 -0.00106 2.09213 A27 2.05712 0.00125 -0.00035 0.00121 0.00086 2.05799 A28 2.10846 -0.00041 0.00002 -0.00052 -0.00049 2.10797 A29 2.08622 0.00056 -0.00004 0.00017 0.00013 2.08635 A30 2.08493 -0.00013 -0.00005 0.00029 0.00024 2.08518 A31 2.09647 -0.00015 0.00017 -0.00040 -0.00023 2.09624 A32 2.09306 -0.00000 -0.00017 0.00037 0.00019 2.09325 A33 2.09361 0.00015 -0.00000 0.00004 0.00004 2.09364 A34 2.10113 -0.00007 -0.00005 0.00038 0.00033 2.10146 A35 2.09037 0.00002 0.00002 -0.00004 -0.00003 2.09034 A36 2.09168 0.00006 0.00003 -0.00033 -0.00030 2.09139 A37 2.09365 -0.00007 -0.00008 0.00002 -0.00005 2.09360 A38 2.09682 0.00006 0.00012 -0.00022 -0.00011 2.09672 A39 2.09262 0.00001 -0.00004 0.00021 0.00017 2.09279 A40 2.10928 -0.00055 0.00030 -0.00073 -0.00043 2.10884 A41 2.08693 0.00020 -0.00002 -0.00041 -0.00043 2.08650 A42 2.08453 0.00036 -0.00029 0.00116 0.00087 2.08541 A43 2.12228 -0.00109 -0.00050 -0.00060 -0.00110 2.12117 A44 2.09302 0.00091 0.00018 0.00040 0.00057 2.09359 A45 2.06754 0.00018 0.00033 0.00020 0.00053 2.06807 A46 2.10377 -0.00002 -0.00031 -0.00016 -0.00047 2.10330 A47 2.09890 -0.00013 0.00026 -0.00037 -0.00010 2.09880 A48 2.07858 0.00015 0.00005 0.00054 0.00058 2.07917 A49 2.09604 -0.00014 0.00009 -0.00017 -0.00008 2.09596 A50 2.09156 0.00013 -0.00010 0.00028 0.00019 2.09175 A51 2.09558 0.00001 0.00000 -0.00011 -0.00011 2.09547 A52 2.09897 0.00002 0.00006 0.00037 0.00043 2.09940 A53 2.09102 -0.00003 -0.00003 -0.00018 -0.00021 2.09082 A54 2.09319 0.00001 -0.00003 -0.00019 -0.00022 2.09297 A55 2.09457 0.00007 -0.00009 -0.00005 -0.00014 2.09443 A56 2.09748 -0.00004 0.00008 -0.00009 -0.00001 2.09747 A57 2.09114 -0.00003 0.00001 0.00014 0.00014 2.09128 A58 2.10446 -0.00011 -0.00010 -0.00017 -0.00027 2.10419 A59 2.08324 0.00004 0.00013 0.00004 0.00016 2.08340 A60 2.09347 0.00006 -0.00003 0.00006 0.00004 2.09351 D1 -2.88086 0.00000 -0.01425 -0.01590 -0.03015 -2.91101 D2 0.29712 0.00006 -0.01438 -0.01883 -0.03321 0.26391 D3 -0.72317 -0.00032 -0.01546 -0.02334 -0.03880 -0.76197 D4 2.45481 -0.00026 -0.01559 -0.02628 -0.04186 2.41295 D5 1.33319 -0.00025 -0.01644 -0.01923 -0.03568 1.29751 D6 -1.77202 -0.00019 -0.01657 -0.02217 -0.03874 -1.81075 D7 2.99840 0.00001 -0.00357 0.00352 -0.00006 2.99834 D8 -1.11390 -0.00036 -0.00539 0.00142 -0.00397 -1.11787 D9 0.88619 0.00010 -0.00517 0.00122 -0.00394 0.88225 D10 -0.17846 0.00001 -0.00344 0.00638 0.00294 -0.17553 D11 1.99242 -0.00037 -0.00525 0.00428 -0.00097 1.99145 D12 -2.29068 0.00010 -0.00503 0.00409 -0.00094 -2.29162 D13 0.82891 -0.00085 0.00746 0.00488 0.01234 0.84125 D14 2.91866 -0.00042 0.00694 0.00702 0.01396 2.93262 D15 -1.36689 0.00013 0.00769 0.00625 0.01394 -1.35296 D16 -1.30080 0.00029 0.00928 0.00848 0.01776 -1.28305 D17 0.78895 0.00072 0.00876 0.01062 0.01938 0.80832 D18 2.78658 0.00127 0.00951 0.00984 0.01935 2.80593 D19 2.94238 -0.00071 0.00985 0.00766 0.01751 2.95989 D20 -1.25106 -0.00029 0.00933 0.00980 0.01913 -1.23192 D21 0.74658 0.00026 0.01008 0.00902 0.01911 0.76568 D22 -2.35638 0.00128 -0.00015 0.00890 0.00875 -2.34763 D23 0.90828 0.00117 -0.00185 0.00562 0.00376 0.91204 D24 1.81861 0.00047 0.00048 0.00647 0.00695 1.82556 D25 -1.19991 0.00036 -0.00123 0.00319 0.00196 -1.19796 D26 -0.16165 0.00044 -0.00093 0.00765 0.00673 -0.15492 D27 3.10301 0.00033 -0.00264 0.00437 0.00174 3.10475 D28 0.54428 0.00019 -0.00388 0.00228 -0.00159 0.54269 D29 -2.53822 0.00002 -0.00274 0.00083 -0.00190 -2.54012 D30 -2.72174 0.00020 -0.00229 0.00591 0.00360 -2.71814 D31 0.47895 0.00003 -0.00115 0.00446 0.00329 0.48224 D32 0.55378 -0.00028 0.00392 -0.00223 0.00169 0.55547 D33 -2.55881 -0.00029 0.00376 -0.00206 0.00171 -2.55710 D34 -2.46521 0.00000 0.00211 -0.00547 -0.00336 -2.46857 D35 0.70540 -0.00001 0.00196 -0.00529 -0.00334 0.70206 D36 -3.10103 -0.00024 0.00168 -0.00207 -0.00040 -3.10143 D37 0.13176 -0.00047 0.00254 -0.00145 0.00109 0.13284 D38 -0.01736 -0.00006 0.00054 -0.00070 -0.00016 -0.01752 D39 -3.06776 -0.00028 0.00140 -0.00007 0.00133 -3.06643 D40 3.08377 -0.00003 -0.00089 0.00019 -0.00070 3.08307 D41 0.01762 -0.00011 -0.00075 -0.00006 -0.00081 0.01680 D42 -0.00121 -0.00006 0.00015 -0.00113 -0.00098 -0.00219 D43 -3.06736 -0.00014 0.00029 -0.00139 -0.00110 -3.06846 D44 0.02117 0.00015 -0.00075 0.00177 0.00102 0.02218 D45 -3.10921 0.00003 -0.00035 0.00133 0.00097 -3.10823 D46 3.07163 0.00041 -0.00161 0.00113 -0.00047 3.07116 D47 -0.05874 0.00029 -0.00121 0.00070 -0.00052 -0.05926 D48 -0.00624 -0.00012 0.00026 -0.00104 -0.00078 -0.00702 D49 3.13279 -0.00015 0.00022 -0.00089 -0.00067 3.13212 D50 3.12412 -0.00001 -0.00013 -0.00060 -0.00074 3.12339 D51 -0.02002 -0.00003 -0.00018 -0.00045 -0.00063 -0.02065 D52 -0.01226 0.00000 0.00043 -0.00079 -0.00036 -0.01262 D53 3.11540 0.00006 0.00035 -0.00019 0.00016 3.11556 D54 3.13189 0.00002 0.00047 -0.00094 -0.00047 3.13142 D55 -0.02363 0.00008 0.00039 -0.00034 0.00005 -0.02358 D56 0.01580 0.00009 -0.00063 0.00187 0.00124 0.01705 D57 3.08206 0.00017 -0.00076 0.00206 0.00130 3.08336 D58 -3.11190 0.00004 -0.00055 0.00127 0.00073 -3.11117 D59 -0.04564 0.00011 -0.00068 0.00146 0.00078 -0.04485 D60 3.13497 0.00003 0.00023 0.00114 0.00137 3.13634 D61 0.06073 -0.00003 0.00024 0.00092 0.00116 0.06189 D62 -0.03522 0.00005 0.00038 0.00097 0.00135 -0.03387 D63 -3.10947 -0.00001 0.00039 0.00076 0.00114 -3.10832 D64 3.11115 0.00002 -0.00071 -0.00107 -0.00178 3.10937 D65 0.03797 0.00005 -0.00077 0.00015 -0.00063 0.03734 D66 -0.00233 0.00003 -0.00085 -0.00089 -0.00174 -0.00407 D67 -3.07552 0.00007 -0.00091 0.00033 -0.00058 -3.07610 D68 0.04425 -0.00008 0.00026 -0.00036 -0.00010 0.04415 D69 -3.09424 -0.00008 0.00022 -0.00040 -0.00018 -3.09442 D70 3.11927 -0.00003 0.00026 -0.00019 0.00008 3.11935 D71 -0.01922 -0.00003 0.00022 -0.00022 -0.00001 -0.01922 D72 -0.01550 0.00002 -0.00046 -0.00037 -0.00083 -0.01633 D73 3.12305 -0.00001 -0.00020 -0.00027 -0.00047 3.12259 D74 3.12298 0.00002 -0.00041 -0.00033 -0.00074 3.12224 D75 -0.02165 -0.00001 -0.00015 -0.00023 -0.00038 -0.02203 D76 -0.02201 0.00006 -0.00002 0.00045 0.00043 -0.02158 D77 3.11632 -0.00001 0.00032 -0.00036 -0.00005 3.11628 D78 3.12262 0.00008 -0.00028 0.00035 0.00007 3.12269 D79 -0.02223 0.00002 0.00006 -0.00046 -0.00041 -0.02263 D80 0.03066 -0.00008 0.00067 0.00019 0.00086 0.03152 D81 3.10344 -0.00012 0.00074 -0.00104 -0.00030 3.10314 D82 -3.10769 -0.00002 0.00034 0.00099 0.00133 -3.10636 D83 -0.03491 -0.00006 0.00040 -0.00023 0.00017 -0.03473 Item Value Threshold Converged? Maximum Force 0.004896 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.076734 0.001800 NO RMS Displacement 0.013415 0.001200 NO Predicted change in Energy=-5.925809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700827 -1.305819 0.787164 2 6 0 0.881703 -0.660933 2.134616 3 6 0 1.201952 0.824126 2.179518 4 6 0 1.155466 1.368734 3.614400 5 6 0 1.892390 0.579524 4.653792 6 6 0 1.282045 0.294283 5.918512 7 6 0 -0.120091 0.126957 6.059334 8 6 0 -0.682403 -0.100072 7.296782 9 6 0 0.124864 -0.141835 8.436411 10 6 0 1.502821 0.036809 8.331489 11 6 0 2.079393 0.241841 7.093149 12 1 0 3.141209 0.433525 7.025740 13 1 0 2.121134 0.027653 9.219860 14 1 0 -0.324046 -0.311926 9.407606 15 1 0 -1.749790 -0.256558 7.384511 16 1 0 -0.742789 0.092203 5.178798 17 6 0 3.279927 0.235625 4.423901 18 6 0 4.137993 1.080834 3.686324 19 6 0 5.460674 0.734676 3.484924 20 6 0 5.946661 -0.482409 3.965908 21 6 0 5.108630 -1.345324 4.667327 22 6 0 3.794266 -0.986509 4.912593 23 1 0 3.134012 -1.672468 5.426336 24 1 0 5.480954 -2.298982 5.019165 25 1 0 6.979577 -0.756792 3.790011 26 1 0 6.120004 1.410807 2.955656 27 1 0 3.782915 2.037096 3.325117 28 1 0 1.598556 2.374784 3.617519 29 1 0 0.121727 1.510249 3.920458 30 1 0 2.176072 0.977001 1.706476 31 1 0 0.486075 1.372431 1.560723 32 8 0 0.814638 -1.288054 3.171943 33 1 0 0.253877 -2.291170 0.901911 34 1 0 0.096347 -0.686250 0.122806 35 1 0 1.683634 -1.420183 0.316926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504733 0.000000 3 C 2.593539 1.519860 0.000000 4 C 3.918316 2.526709 1.535463 0.000000 5 C 4.463761 2.984371 2.580421 1.498749 0.000000 6 C 5.406374 3.923084 3.777199 2.545467 1.432969 7 C 5.524720 4.126472 4.157741 3.024360 2.496085 8 C 6.763304 5.423002 5.530943 4.369793 3.751907 9 C 7.758710 6.368272 6.421987 5.157107 4.237064 10 C 7.704719 6.266887 6.209440 4.913818 3.737881 11 C 6.637857 5.180397 5.025209 3.771634 2.469708 12 H 6.921027 5.497845 5.234421 4.056481 2.684586 13 H 8.654812 7.225719 7.144626 5.843988 4.604982 14 H 8.737861 7.380517 7.474259 6.210862 5.320340 15 H 7.115579 5.886398 6.080512 5.029496 4.628319 16 H 4.829590 3.531747 3.648755 2.771326 2.730803 17 C 4.717379 3.434548 3.114734 2.540190 1.447886 18 C 5.090713 4.005618 3.310091 2.997254 2.496005 19 C 5.839322 4.973734 4.455199 4.353575 3.758055 20 C 6.188796 5.388813 5.235503 5.148383 4.247117 21 C 5.872474 4.974930 5.114473 4.909407 3.748255 22 C 5.166284 4.038091 4.179496 3.767724 2.477210 23 H 5.251357 4.114794 4.528540 4.055450 2.685129 24 H 6.461101 5.670709 6.010595 5.842547 4.614876 25 H 6.981492 6.319303 6.202737 6.202336 5.330228 26 H 6.438160 5.692628 5.013364 5.008229 4.631136 27 H 5.207260 4.136868 3.073282 2.726514 2.732028 28 H 4.729024 3.453760 2.151670 1.099306 2.093600 29 H 4.252426 2.912185 2.160677 1.087343 2.130558 30 H 2.869278 2.131085 1.093640 2.198924 2.987497 31 H 2.795986 2.149522 1.093630 2.160021 3.489055 32 O 2.387560 1.214013 2.365634 2.714858 2.616347 33 H 1.088047 2.138083 3.498027 4.643852 5.000222 34 H 1.091161 2.159816 2.780946 4.187592 5.035652 35 H 1.095497 2.126864 2.956043 4.350903 4.780253 6 7 8 9 10 6 C 0.000000 7 C 1.419088 0.000000 8 C 2.431912 1.378048 0.000000 9 C 2.805188 2.404735 1.397203 0.000000 10 C 2.436697 2.793682 2.421685 1.393445 0.000000 11 C 1.420664 2.433043 2.790320 2.402446 1.381289 12 H 2.168371 3.415260 3.870167 3.379255 2.132294 13 H 3.416732 3.875806 3.402111 2.151189 1.082404 14 H 3.888546 3.383068 2.151483 1.083361 2.148741 15 H 3.412419 2.135205 1.082359 2.152668 3.400339 16 H 2.165171 1.079029 2.127551 3.379295 3.871084 17 C 2.495764 3.774462 4.905731 5.118314 4.297311 18 C 3.709147 4.967125 6.137277 6.337464 5.441662 19 C 4.855641 6.175909 7.277669 7.331874 6.296096 20 C 5.116108 6.446646 7.428687 7.348110 6.251048 21 C 4.347014 5.607567 6.480798 6.363356 5.323367 22 C 2.993920 4.228122 5.148854 5.157062 4.241079 23 H 2.745930 3.771976 4.531669 4.523092 3.744640 24 H 5.016442 6.191836 6.928905 6.709587 5.679169 25 H 6.172289 7.505739 8.451903 8.303872 7.158888 26 H 5.781954 7.086598 8.209803 8.269890 7.218437 27 H 4.002180 5.134006 6.346705 6.652398 5.853523 28 H 3.118210 3.737503 4.986447 5.632660 5.262775 29 H 2.610964 2.558664 3.826137 4.808661 4.851355 30 H 4.359660 4.994227 6.370439 7.123993 6.725179 31 H 4.559200 4.707031 6.036223 7.049721 6.975739 32 O 3.204044 3.348581 4.546067 5.431779 5.371198 33 H 5.736548 5.708432 6.824362 7.836133 7.885301 34 H 5.996461 5.995875 7.239889 8.331460 8.359633 35 H 5.871834 6.214685 7.487270 8.366001 8.147929 11 12 13 14 15 11 C 0.000000 12 H 1.081083 0.000000 13 H 2.137877 2.453455 0.000000 14 H 3.382291 4.270477 2.475776 0.000000 15 H 3.872459 4.952454 4.293406 2.475626 0.000000 16 H 3.413479 4.314294 4.953423 4.268663 2.449665 17 C 2.926808 2.613040 4.938347 6.174605 5.857091 18 C 4.067948 3.544615 5.983054 7.388007 7.080339 19 C 4.969431 4.243583 6.673972 8.344851 8.257126 20 C 5.025927 4.251126 6.519113 8.304391 8.424561 21 C 4.192848 3.549248 5.615670 7.283689 7.456972 22 C 3.033885 2.628378 4.730797 6.133572 6.113900 23 H 2.748648 2.644495 4.278686 5.446077 5.448925 24 H 4.725231 4.119144 5.860671 7.543530 7.877184 25 H 5.993312 5.159445 7.328238 9.224868 9.453704 26 H 5.900158 5.137498 7.559386 9.280154 9.183057 27 H 4.508102 4.083851 6.445724 7.705952 7.235354 28 H 4.106172 4.214764 6.096583 6.666327 5.685561 29 H 3.937929 4.463114 5.854860 5.798951 4.315536 30 H 5.437467 5.433363 7.573323 8.198740 7.012428 31 H 5.867251 6.147984 7.946334 8.066408 6.447419 32 O 4.395001 4.819597 6.325765 6.413495 5.038453 33 H 6.933980 7.298077 8.834696 8.752043 7.083674 34 H 7.306128 7.627292 9.346968 9.301848 7.505014 35 H 6.988286 7.111185 9.030496 9.375472 7.943122 16 17 18 19 20 16 H 0.000000 17 C 4.095446 0.000000 18 C 5.198741 1.412330 0.000000 19 C 6.462580 2.426189 1.381982 0.000000 20 C 6.822758 2.799429 2.406902 1.396003 0.000000 21 C 6.047081 2.429570 2.791190 2.418349 1.392447 22 C 4.671119 1.413144 2.428125 2.788841 2.404815 23 H 4.266723 2.160321 3.408269 3.869985 3.385275 24 H 6.669200 3.409266 3.873392 3.399616 2.150854 25 H 7.892050 3.882541 3.385590 2.150493 1.083116 26 H 7.333417 3.406294 2.138019 1.082586 2.152887 27 H 5.263149 2.169244 1.082122 2.129956 3.382353 28 H 3.623488 2.837827 2.850927 4.198035 5.214494 29 H 2.083666 3.442724 4.045938 5.412538 6.156510 30 H 4.621649 3.025315 2.789214 3.743022 4.631658 31 H 4.029834 4.158813 4.235531 5.371771 6.248468 32 O 2.891047 3.156999 4.113503 5.076913 5.255198 33 H 4.996556 5.286405 5.848908 6.552743 6.713232 34 H 5.183936 5.429959 5.670640 6.488365 7.002654 35 H 5.640269 4.707132 4.861256 5.380117 5.689279 21 22 23 24 25 21 C 0.000000 22 C 1.384361 0.000000 23 H 2.140615 1.081854 0.000000 24 H 1.082534 2.139827 2.463015 0.000000 25 H 2.148603 3.385139 4.278363 2.476901 0.000000 26 H 3.398375 3.871147 4.952474 4.292900 2.476590 27 H 3.872959 3.415024 4.312431 4.955270 4.270900 28 H 5.221295 4.218607 4.691449 6.235521 6.228315 29 H 5.794938 4.550349 4.633705 6.666237 7.224030 30 H 4.770716 4.093056 4.666337 5.712112 5.515507 31 H 6.197193 5.267235 5.588019 7.098515 7.188108 32 O 4.547287 3.463954 3.257232 5.119444 6.218579 33 H 6.216238 5.506548 5.398926 6.653884 7.478669 34 H 6.797796 6.058616 6.190919 7.454477 7.799502 35 H 5.537345 5.075726 5.317266 6.107616 6.367843 26 27 28 29 30 26 H 0.000000 27 H 2.447596 0.000000 28 H 4.670204 2.229564 0.000000 29 H 6.076188 3.746505 1.737877 0.000000 30 H 4.159716 2.515103 2.437090 3.066986 0.000000 31 H 5.804177 3.797897 2.544158 2.391672 1.741752 32 O 5.956302 4.459904 3.772194 2.978405 3.021849 33 H 7.234221 6.087686 5.563616 4.855911 3.875965 34 H 6.979050 5.591261 4.882580 4.387187 3.098334 35 H 5.887171 5.040731 5.030202 4.900248 2.814221 31 32 33 34 35 31 H 0.000000 32 O 3.127645 0.000000 33 H 3.729601 2.544355 0.000000 34 H 2.541193 3.189882 1.790974 0.000000 35 H 3.283272 2.987262 1.773423 1.759494 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.557374 -3.252273 -1.038143 2 6 0 -1.483606 -2.366639 -0.466395 3 6 0 -1.554869 -2.019262 1.011517 4 6 0 -0.290970 -1.284204 1.480452 5 6 0 0.170426 -0.138408 0.631621 6 6 0 1.554151 -0.000799 0.285547 7 6 0 2.406776 -1.123462 0.122851 8 6 0 3.744353 -0.957386 -0.164067 9 6 0 4.283692 0.326967 -0.272357 10 6 0 3.474741 1.448391 -0.100040 11 6 0 2.127999 1.293192 0.164839 12 1 0 1.518217 2.166290 0.350866 13 1 0 3.901898 2.441074 -0.160996 14 1 0 5.337800 0.451147 -0.489399 15 1 0 4.375731 -1.823291 -0.315965 16 1 0 1.986817 -2.117272 0.139584 17 6 0 -0.770597 0.907151 0.288612 18 6 0 -1.815271 1.277040 1.164120 19 6 0 -2.697988 2.282435 0.817904 20 6 0 -2.595171 2.906137 -0.426784 21 6 0 -1.592459 2.533609 -1.318244 22 6 0 -0.676403 1.558819 -0.961761 23 1 0 0.080362 1.244633 -1.668162 24 1 0 -1.528673 3.001931 -2.292147 25 1 0 -3.300467 3.681330 -0.700230 26 1 0 -3.467832 2.587319 1.515313 27 1 0 -1.896003 0.818525 2.140968 28 1 0 -0.481735 -0.871165 2.481192 29 1 0 0.519868 -1.996184 1.614393 30 1 0 -2.464116 -1.435604 1.180814 31 1 0 -1.680164 -2.934090 1.597535 32 8 0 -0.593219 -1.899204 -1.146500 33 1 0 -2.263731 -3.605804 -2.024367 34 1 0 -2.777249 -4.093990 -0.379508 35 1 0 -3.479555 -2.669065 -1.135929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197903 0.3641150 0.2517856 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1244.8676199624 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.11D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.72D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 0.001267 0.001122 -0.003747 Ang= 0.47 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) = -733.233612676 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 0.000146802 -0.000621988 0.000478835 2 6 -0.000204322 0.000011720 -0.000669883 3 6 -0.000382975 0.000768376 -0.000201519 4 6 0.000140450 0.001197039 0.000625073 5 6 0.001322533 -0.002452388 -0.002516871 6 6 -0.001458257 0.000321724 0.003641664 7 6 0.002521359 -0.000449362 -0.001251211 8 6 -0.000123892 -0.000312771 0.000167866 9 6 0.000525386 0.000122950 0.000232552 10 6 -0.000989316 -0.000150434 0.000751021 11 6 -0.000028574 0.000688530 -0.001766000 12 1 -0.000215440 -0.000293482 0.000009425 13 1 0.000021229 0.000006111 -0.000012555 14 1 -0.000025095 0.000149361 -0.000036222 15 1 -0.000014601 -0.000177143 -0.000094033 16 1 -0.001123720 0.000724818 -0.000869288 17 6 -0.000277261 0.000048665 0.000211998 18 6 -0.000127115 -0.000151241 0.000031713 19 6 0.000099642 0.000020664 -0.000051812 20 6 0.000111158 0.000134353 -0.000048954 21 6 -0.000246919 0.000117634 0.000172368 22 6 0.000082284 -0.000035620 -0.000027775 23 1 0.000126430 0.000139289 -0.000290970 24 1 0.000020677 0.000046558 0.000061832 25 1 0.000000740 -0.000015160 -0.000078336 26 1 0.000026917 -0.000071633 -0.000049127 27 1 -0.000202440 0.000160155 -0.000048231 28 1 -0.000483854 -0.000192611 0.000116803 29 1 -0.000090329 0.000160393 0.000788238 30 1 0.000122564 -0.000647138 -0.000156852 31 1 0.000516223 -0.000039583 -0.000212507 32 8 0.000450960 0.000300922 0.001097158 33 1 0.000034383 0.000049737 -0.000068874 34 1 -0.000160792 0.000068548 0.000058886 35 1 -0.000114832 0.000373008 0.000005588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641664 RMS 0.000715733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003659926 RMS 0.000666950 Search for a local minimum. Step number 41 out of a maximum of 189 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 39 40 41 DE= -9.45D-05 DEPred=-5.93D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.2983D+00 3.1678D-01 Trust test= 1.59D+00 RLast= 1.06D-01 DXMaxT set to 7.72D-01 ITU= 1 1 1 1 -1 1 -1 0 -1 -1 1 1 1 0 0 -1 -1 0 0 1 ITU= 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 1 ITU= 0 Eigenvalues --- 0.00116 0.00281 0.00730 0.01042 0.01485 Eigenvalues --- 0.01572 0.01685 0.01862 0.01884 0.02019 Eigenvalues --- 0.02050 0.02122 0.02139 0.02191 0.02198 Eigenvalues --- 0.02221 0.02239 0.02242 0.02253 0.02286 Eigenvalues --- 0.02294 0.02298 0.02572 0.03105 0.03743 Eigenvalues --- 0.03995 0.04114 0.04847 0.05309 0.05816 Eigenvalues --- 0.06946 0.07427 0.09239 0.09909 0.12792 Eigenvalues --- 0.15154 0.15469 0.15868 0.15961 0.15981 Eigenvalues --- 0.15991 0.16000 0.16003 0.16005 0.16031 Eigenvalues --- 0.16051 0.16104 0.16124 0.16336 0.21176 Eigenvalues --- 0.21811 0.21957 0.22038 0.22538 0.22831 Eigenvalues --- 0.23519 0.23768 0.24806 0.25093 0.26249 Eigenvalues --- 0.27314 0.28744 0.29807 0.30569 0.30936 Eigenvalues --- 0.31414 0.33463 0.34228 0.34353 0.34403 Eigenvalues --- 0.34488 0.34822 0.35126 0.35289 0.35383 Eigenvalues --- 0.35578 0.35583 0.35600 0.35615 0.35674 Eigenvalues --- 0.35680 0.36810 0.37451 0.38975 0.40005 Eigenvalues --- 0.40371 0.41457 0.43410 0.44883 0.45130 Eigenvalues --- 0.45580 0.46265 0.47558 0.47905 0.49145 Eigenvalues --- 0.49805 0.62907 0.99998 1.37942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 RFO step: Lambda=-3.61070371D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.05846414 RMS(Int)= 0.00210566 Iteration 2 RMS(Cart)= 0.00248720 RMS(Int)= 0.00002462 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00002405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84353 -0.00036 0.00101 0.00003 0.00104 2.84458 R2 2.05611 -0.00007 0.00051 0.00021 0.00072 2.05683 R3 2.06200 0.00009 0.00169 0.00087 0.00256 2.06456 R4 2.07019 -0.00014 -0.00205 -0.00139 -0.00344 2.06675 R5 2.87212 -0.00024 -0.00369 -0.00103 -0.00472 2.86740 R6 2.29415 0.00076 -0.00003 0.00064 0.00061 2.29476 R7 2.90160 -0.00039 -0.00178 0.00117 -0.00061 2.90100 R8 2.06668 0.00009 0.00022 0.00099 0.00122 2.06790 R9 2.06666 -0.00024 0.00102 -0.00044 0.00058 2.06724 R10 2.83222 -0.00052 -0.00046 0.00103 0.00057 2.83279 R11 2.07739 -0.00037 -0.00072 -0.00105 -0.00176 2.07563 R12 2.05478 0.00033 0.00059 0.00048 0.00107 2.05585 R13 2.70792 0.00095 -0.00093 0.00410 0.00317 2.71109 R14 2.73611 -0.00044 -0.00289 0.00123 -0.00166 2.73445 R15 2.68169 -0.00151 0.00017 -0.00101 -0.00084 2.68084 R16 2.68466 -0.00130 -0.00151 -0.00140 -0.00291 2.68176 R17 2.60413 0.00031 -0.00027 0.00033 0.00006 2.60419 R18 2.03907 0.00133 -0.00044 0.00099 0.00054 2.03961 R19 2.64033 0.00021 0.00022 0.00020 0.00042 2.64075 R20 2.04536 0.00003 -0.00007 0.00000 -0.00006 2.04530 R21 2.63323 -0.00042 -0.00010 -0.00075 -0.00085 2.63237 R22 2.04726 -0.00005 0.00000 -0.00004 -0.00004 2.04722 R23 2.61026 0.00090 -0.00032 0.00102 0.00070 2.61096 R24 2.04545 0.00000 -0.00001 0.00002 0.00001 2.04546 R25 2.04295 -0.00026 -0.00064 -0.00011 -0.00075 2.04220 R26 2.66892 -0.00006 0.00155 0.00064 0.00219 2.67111 R27 2.67045 -0.00027 -0.00026 -0.00082 -0.00109 2.66937 R28 2.61157 0.00007 -0.00089 0.00013 -0.00076 2.61081 R29 2.04491 0.00022 -0.00026 -0.00036 -0.00062 2.04429 R30 2.63806 -0.00010 0.00060 -0.00032 0.00028 2.63834 R31 2.04579 -0.00000 -0.00003 0.00001 -0.00003 2.04577 R32 2.63134 0.00018 -0.00030 -0.00003 -0.00033 2.63101 R33 2.04679 0.00002 0.00004 0.00002 0.00006 2.04685 R34 2.61606 -0.00013 -0.00022 -0.00004 -0.00026 2.61580 R35 2.04569 -0.00001 -0.00005 0.00000 -0.00005 2.04564 R36 2.04441 -0.00030 -0.00124 0.00007 -0.00117 2.04324 A1 1.92097 0.00019 -0.00101 0.00073 -0.00041 1.92055 A2 1.94815 -0.00021 -0.00890 -0.00630 -0.01526 1.93288 A3 1.89788 -0.00014 0.00981 0.00463 0.01442 1.91230 A4 1.92929 -0.00001 -0.00804 -0.00341 -0.01163 1.91766 A5 1.89574 0.00015 0.00472 0.00373 0.00835 1.90409 A6 1.87017 0.00002 0.00434 0.00106 0.00546 1.87563 A7 2.06070 0.00101 -0.00061 0.00195 0.00133 2.06203 A8 2.13782 0.00054 0.00205 -0.00033 0.00172 2.13954 A9 2.08419 -0.00155 -0.00126 -0.00158 -0.00285 2.08134 A10 1.94743 -0.00366 -0.00564 -0.00038 -0.00605 1.94138 A11 1.88756 0.00054 -0.00487 -0.00072 -0.00562 1.88193 A12 1.91265 0.00142 0.00879 0.00026 0.00907 1.92172 A13 1.96231 0.00147 -0.00048 0.00001 -0.00053 1.96178 A14 1.90827 0.00103 0.00436 0.00138 0.00574 1.91402 A15 1.84235 -0.00059 -0.00163 -0.00056 -0.00217 1.84018 A16 2.03356 -0.00257 -0.00297 0.00049 -0.00249 2.03107 A17 1.89130 0.00116 0.00294 0.00119 0.00413 1.89543 A18 1.91557 0.00093 -0.00140 -0.00022 -0.00163 1.91394 A19 1.85642 0.00098 0.00229 0.00158 0.00387 1.86029 A20 1.91855 0.00022 0.00031 -0.00192 -0.00162 1.91693 A21 1.83723 -0.00054 -0.00077 -0.00118 -0.00195 1.83528 A22 2.10304 -0.00304 0.00041 -0.00490 -0.00451 2.09853 A23 2.07848 0.00038 0.00245 0.00176 0.00421 2.08269 A24 2.09559 0.00265 -0.00179 0.00158 -0.00022 2.09536 A25 2.13163 -0.00273 0.00042 -0.00245 -0.00204 2.12960 A26 2.09213 0.00175 -0.00212 0.00214 0.00002 2.09215 A27 2.05799 0.00099 0.00173 0.00043 0.00216 2.06014 A28 2.10797 -0.00030 -0.00099 -0.00008 -0.00107 2.10690 A29 2.08635 0.00045 0.00026 0.00037 0.00063 2.08698 A30 2.08518 -0.00013 0.00049 -0.00020 0.00029 2.08547 A31 2.09624 -0.00005 -0.00046 0.00004 -0.00042 2.09582 A32 2.09325 -0.00005 0.00039 0.00015 0.00054 2.09379 A33 2.09364 0.00010 0.00007 -0.00019 -0.00012 2.09352 A34 2.10146 -0.00013 0.00065 -0.00038 0.00027 2.10173 A35 2.09034 0.00003 -0.00005 0.00026 0.00021 2.09055 A36 2.09139 0.00010 -0.00060 0.00012 -0.00048 2.09091 A37 2.09360 -0.00009 -0.00011 0.00013 0.00002 2.09362 A38 2.09672 0.00007 -0.00021 -0.00023 -0.00044 2.09627 A39 2.09279 0.00002 0.00033 0.00011 0.00044 2.09323 A40 2.10884 -0.00042 -0.00087 -0.00017 -0.00104 2.10780 A41 2.08650 0.00024 -0.00087 0.00019 -0.00068 2.08582 A42 2.08541 0.00019 0.00174 0.00006 0.00181 2.08721 A43 2.12117 -0.00089 -0.00221 -0.00034 -0.00255 2.11863 A44 2.09359 0.00085 0.00115 0.00123 0.00238 2.09597 A45 2.06807 0.00004 0.00106 -0.00088 0.00018 2.06825 A46 2.10330 0.00010 -0.00094 0.00072 -0.00022 2.10308 A47 2.09880 -0.00018 -0.00021 -0.00048 -0.00069 2.09811 A48 2.07917 0.00009 0.00117 -0.00020 0.00096 2.08013 A49 2.09596 -0.00013 -0.00015 -0.00025 -0.00041 2.09555 A50 2.09175 0.00013 0.00038 0.00053 0.00091 2.09266 A51 2.09547 0.00000 -0.00022 -0.00027 -0.00050 2.09497 A52 2.09940 -0.00006 0.00086 -0.00037 0.00048 2.09988 A53 2.09082 0.00000 -0.00041 0.00018 -0.00023 2.09058 A54 2.09297 0.00005 -0.00044 0.00019 -0.00025 2.09271 A55 2.09443 0.00010 -0.00027 0.00046 0.00019 2.09462 A56 2.09747 -0.00005 -0.00002 -0.00037 -0.00038 2.09708 A57 2.09128 -0.00005 0.00029 -0.00010 0.00019 2.09147 A58 2.10419 -0.00005 -0.00054 0.00038 -0.00016 2.10402 A59 2.08340 0.00000 0.00033 -0.00043 -0.00010 2.08330 A60 2.09351 0.00005 0.00008 0.00023 0.00031 2.09382 D1 -2.91101 -0.00016 -0.06031 -0.04134 -0.10167 -3.01268 D2 0.26391 0.00001 -0.06643 -0.04297 -0.10943 0.15448 D3 -0.76197 -0.00019 -0.07760 -0.04957 -0.12707 -0.88904 D4 2.41295 -0.00001 -0.08372 -0.05120 -0.13483 2.27812 D5 1.29751 -0.00037 -0.07135 -0.04910 -0.12051 1.17700 D6 -1.81075 -0.00020 -0.07747 -0.05073 -0.12827 -1.93903 D7 2.99834 -0.00013 -0.00012 -0.04031 -0.04044 2.95790 D8 -1.11787 -0.00032 -0.00793 -0.04106 -0.04896 -1.16682 D9 0.88225 0.00001 -0.00788 -0.04197 -0.04986 0.83239 D10 -0.17553 -0.00026 0.00588 -0.03871 -0.03286 -0.20839 D11 1.99145 -0.00046 -0.00194 -0.03946 -0.04137 1.95008 D12 -2.29162 -0.00012 -0.00188 -0.04037 -0.04227 -2.33389 D13 0.84125 -0.00086 0.02469 -0.01944 0.00526 0.84651 D14 2.93262 -0.00041 0.02793 -0.01614 0.01180 2.94442 D15 -1.35296 0.00008 0.02788 -0.01700 0.01087 -1.34208 D16 -1.28305 0.00005 0.03552 -0.01823 0.01728 -1.26576 D17 0.80832 0.00050 0.03876 -0.01493 0.02382 0.83215 D18 2.80593 0.00099 0.03870 -0.01580 0.02290 2.82883 D19 2.95989 -0.00076 0.03503 -0.01842 0.01660 2.97649 D20 -1.23192 -0.00031 0.03827 -0.01512 0.02314 -1.20878 D21 0.76568 0.00017 0.03821 -0.01599 0.02222 0.78790 D22 -2.34763 0.00088 0.01751 0.01063 0.02813 -2.31950 D23 0.91204 0.00085 0.00752 0.02563 0.03315 0.94518 D24 1.82556 0.00029 0.01389 0.00758 0.02148 1.84704 D25 -1.19796 0.00025 0.00391 0.02258 0.02649 -1.17146 D26 -0.15492 0.00030 0.01346 0.00904 0.02250 -0.13242 D27 3.10475 0.00026 0.00347 0.02404 0.02752 3.13226 D28 0.54269 0.00025 -0.00318 0.02270 0.01952 0.56221 D29 -2.54012 0.00014 -0.00380 0.02023 0.01643 -2.52369 D30 -2.71814 0.00013 0.00721 0.00756 0.01477 -2.70337 D31 0.48224 0.00002 0.00658 0.00509 0.01168 0.49392 D32 0.55547 -0.00031 0.00338 -0.01728 -0.01390 0.54156 D33 -2.55710 -0.00028 0.00342 -0.01770 -0.01429 -2.57139 D34 -2.46857 0.00004 -0.00671 -0.00189 -0.00860 -2.47717 D35 0.70206 0.00007 -0.00668 -0.00232 -0.00899 0.69307 D36 -3.10143 -0.00020 -0.00080 -0.00221 -0.00301 -3.10444 D37 0.13284 -0.00045 0.00217 -0.00340 -0.00123 0.13162 D38 -0.01752 -0.00007 -0.00031 0.00027 -0.00004 -0.01756 D39 -3.06643 -0.00031 0.00266 -0.00092 0.00174 -3.06469 D40 3.08307 -0.00004 -0.00140 0.00128 -0.00012 3.08295 D41 0.01680 -0.00011 -0.00163 0.00010 -0.00153 0.01527 D42 -0.00219 -0.00002 -0.00197 -0.00098 -0.00295 -0.00514 D43 -3.06846 -0.00010 -0.00219 -0.00217 -0.00436 -3.07282 D44 0.02218 0.00013 0.00203 0.00067 0.00270 0.02489 D45 -3.10823 0.00002 0.00195 0.00017 0.00212 -3.10611 D46 3.07116 0.00040 -0.00095 0.00188 0.00094 3.07210 D47 -0.05926 0.00029 -0.00103 0.00138 0.00035 -0.05890 D48 -0.00702 -0.00010 -0.00156 -0.00091 -0.00247 -0.00950 D49 3.13212 -0.00013 -0.00134 -0.00034 -0.00168 3.13044 D50 3.12339 0.00001 -0.00147 -0.00041 -0.00188 3.12151 D51 -0.02065 -0.00002 -0.00125 0.00016 -0.00109 -0.02174 D52 -0.01262 0.00001 -0.00072 0.00020 -0.00052 -0.01314 D53 3.11556 0.00004 0.00032 0.00087 0.00119 3.11675 D54 3.13142 0.00004 -0.00094 -0.00038 -0.00131 3.13011 D55 -0.02358 0.00007 0.00010 0.00030 0.00040 -0.02318 D56 0.01705 0.00005 0.00248 0.00076 0.00324 0.02029 D57 3.08336 0.00013 0.00260 0.00195 0.00455 3.08791 D58 -3.11117 0.00002 0.00145 0.00009 0.00154 -3.10963 D59 -0.04485 0.00010 0.00157 0.00128 0.00285 -0.04201 D60 3.13634 0.00001 0.00273 -0.00274 -0.00001 3.13633 D61 0.06189 -0.00004 0.00232 -0.00328 -0.00096 0.06093 D62 -0.03387 -0.00001 0.00270 -0.00229 0.00041 -0.03346 D63 -3.10832 -0.00006 0.00229 -0.00283 -0.00054 -3.10887 D64 3.10937 0.00004 -0.00356 0.00475 0.00118 3.11055 D65 0.03734 0.00004 -0.00125 0.00159 0.00034 0.03768 D66 -0.00407 0.00009 -0.00347 0.00433 0.00085 -0.00322 D67 -3.07610 0.00009 -0.00116 0.00117 0.00001 -3.07609 D68 0.04415 -0.00006 -0.00020 -0.00061 -0.00082 0.04333 D69 -3.09442 -0.00006 -0.00037 -0.00040 -0.00077 -3.09519 D70 3.11935 -0.00002 0.00015 -0.00009 0.00006 3.11941 D71 -0.01922 -0.00002 -0.00001 0.00012 0.00011 -0.01911 D72 -0.01633 0.00004 -0.00166 0.00159 -0.00006 -0.01639 D73 3.12259 -0.00000 -0.00093 0.00031 -0.00062 3.12196 D74 3.12224 0.00004 -0.00149 0.00138 -0.00011 3.12213 D75 -0.02203 -0.00000 -0.00077 0.00010 -0.00067 -0.02270 D76 -0.02158 0.00005 0.00086 0.00046 0.00131 -0.02027 D77 3.11628 -0.00001 -0.00009 -0.00048 -0.00057 3.11571 D78 3.12269 0.00009 0.00013 0.00174 0.00188 3.12457 D79 -0.02263 0.00004 -0.00081 0.00081 -0.00001 -0.02264 D80 0.03152 -0.00011 0.00172 -0.00344 -0.00172 0.02980 D81 3.10314 -0.00011 -0.00060 -0.00029 -0.00088 3.10226 D82 -3.10636 -0.00006 0.00267 -0.00251 0.00016 -3.10620 D83 -0.03473 -0.00006 0.00035 0.00064 0.00099 -0.03374 Item Value Threshold Converged? Maximum Force 0.003660 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.413451 0.001800 NO RMS Displacement 0.058913 0.001200 NO Predicted change in Energy=-1.986078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599731 -1.303465 0.818945 2 6 0 0.858288 -0.654729 2.152427 3 6 0 1.216583 0.819571 2.173689 4 6 0 1.190843 1.377409 3.603659 5 6 0 1.919653 0.579776 4.642776 6 6 0 1.294153 0.289368 5.900801 7 6 0 -0.107257 0.103128 6.018735 8 6 0 -0.685214 -0.131668 7.247531 9 6 0 0.105231 -0.159176 8.399590 10 6 0 1.481555 0.038546 8.315541 11 6 0 2.074587 0.248071 7.085341 12 1 0 3.134802 0.450403 7.031588 13 1 0 2.085852 0.039119 9.213558 14 1 0 -0.355676 -0.333873 9.364305 15 1 0 -1.751197 -0.304736 7.319355 16 1 0 -0.715512 0.058378 5.128258 17 6 0 3.309360 0.238293 4.428456 18 6 0 4.170661 1.084858 3.693987 19 6 0 5.496165 0.743705 3.505788 20 6 0 5.982962 -0.468899 3.997576 21 6 0 5.143001 -1.331823 4.696328 22 6 0 3.824675 -0.978645 4.927317 23 1 0 3.163275 -1.664780 5.438039 24 1 0 5.516830 -2.282048 5.055695 25 1 0 7.018414 -0.739983 3.831551 26 1 0 6.157734 1.419399 2.978788 27 1 0 3.813578 2.037077 3.325146 28 1 0 1.647118 2.376513 3.598223 29 1 0 0.160959 1.536792 3.915889 30 1 0 2.196135 0.933143 1.699311 31 1 0 0.521645 1.384563 1.545562 32 8 0 0.816052 -1.270268 3.198343 33 1 0 0.229875 -2.316981 0.962706 34 1 0 -0.122442 -0.723223 0.239824 35 1 0 1.528804 -1.339939 0.243077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505286 0.000000 3 C 2.592898 1.517362 0.000000 4 C 3.910388 2.519177 1.535142 0.000000 5 C 4.462116 2.975288 2.578411 1.499049 0.000000 6 C 5.370717 3.889937 3.765435 2.543889 1.434648 7 C 5.432877 4.056471 4.129191 3.023483 2.495761 8 C 6.659648 5.349399 5.501414 4.367460 3.751831 9 C 7.682455 6.311871 6.399601 5.151757 4.236960 10 C 7.666652 6.233223 6.196979 4.907025 3.738189 11 C 6.621947 5.160239 5.018676 3.765437 2.469849 12 H 6.935386 5.496367 5.235937 4.048335 2.683234 13 H 8.630215 7.200549 7.136139 5.836354 4.605646 14 H 8.653097 7.320372 7.450328 6.205260 5.320217 15 H 6.984244 5.799056 6.045632 5.029076 4.628345 16 H 4.706874 3.441066 3.611355 2.774605 2.729770 17 C 4.769452 3.462015 3.130747 2.542831 1.447007 18 C 5.169284 4.046528 3.332906 2.995507 2.494463 19 C 5.948537 5.029623 4.482752 4.352810 3.756468 20 C 6.307089 5.449898 5.263562 5.150575 4.245760 21 C 5.972956 5.028783 5.138965 4.914613 3.747939 22 C 5.233020 4.074849 4.197404 3.773610 2.477650 23 H 5.295124 4.138649 4.540660 4.063294 2.686460 24 H 6.563957 5.725308 6.034743 5.849291 4.615216 25 H 7.112861 6.385442 6.232331 6.204504 5.328903 26 H 6.555174 5.750566 5.042118 5.006220 4.629811 27 H 5.269638 4.165913 3.090722 2.718726 2.728888 28 H 4.729022 3.449783 2.153770 1.098374 2.096099 29 H 4.225002 2.898073 2.159631 1.087911 2.130082 30 H 2.885475 2.125202 1.094283 2.198756 2.977465 31 H 2.785600 2.154141 1.093936 2.164171 3.492111 32 O 2.389442 1.214337 2.361730 2.704615 2.593643 33 H 1.088428 2.138556 3.504002 4.641833 4.978902 34 H 1.092518 2.150482 2.813012 4.177650 5.025331 35 H 1.093677 2.136521 2.913456 4.334941 4.816162 6 7 8 9 10 6 C 0.000000 7 C 1.418641 0.000000 8 C 2.430812 1.378079 0.000000 9 C 2.803332 2.404668 1.397427 0.000000 10 C 2.434953 2.793531 2.421675 1.392992 0.000000 11 C 1.419125 2.432920 2.790521 2.402387 1.381658 12 H 2.166241 3.414297 3.870138 3.379544 2.133398 13 H 3.415226 3.875657 3.401946 2.150517 1.082409 14 H 3.886672 3.383123 2.151793 1.083341 2.148028 15 H 3.411658 2.135534 1.082326 2.152770 3.400134 16 H 2.165394 1.079317 2.127992 3.379728 3.871210 17 C 2.496292 3.771012 4.903130 5.118040 4.300023 18 C 3.711756 4.966773 6.138985 6.341770 5.448377 19 C 4.857923 6.174429 7.278486 7.336666 6.304606 20 C 5.116851 6.442287 7.425665 7.349923 6.258193 21 C 4.346568 5.601166 6.474342 6.361477 5.327551 22 C 2.993171 4.221554 5.141971 5.153879 4.243224 23 H 2.743439 3.762856 4.520571 4.515447 3.742929 24 H 5.015714 6.184405 6.920523 6.706238 5.682887 25 H 6.173210 7.501319 8.448955 8.306408 7.167222 26 H 5.785288 7.086886 8.213033 8.277064 7.228715 27 H 4.004497 5.135030 6.350409 6.657729 5.859735 28 H 3.127719 3.755661 5.004817 5.644489 5.267503 29 H 2.603858 2.559159 3.820943 4.794058 4.831734 30 H 4.345175 4.965075 6.341825 7.103435 6.714568 31 H 4.556789 4.695409 6.022284 7.038056 6.968916 32 O 3.156632 3.270065 4.466109 5.365889 5.323683 33 H 5.684235 5.615515 6.716547 7.744605 7.821726 34 H 5.922731 5.837713 7.055112 8.182406 8.268634 35 H 5.892330 6.173926 7.444741 8.363580 8.189452 11 12 13 14 15 11 C 0.000000 12 H 1.080687 0.000000 13 H 2.138480 2.455696 0.000000 14 H 3.382087 4.270843 2.474451 0.000000 15 H 3.872593 4.952377 4.292922 2.475913 0.000000 16 H 3.413327 4.312919 4.953552 4.269360 2.450592 17 C 2.929812 2.617586 4.943060 6.174340 5.853325 18 C 4.073699 3.551776 5.992133 7.392769 7.081149 19 C 4.976550 4.253625 6.686203 8.350295 8.256317 20 C 5.032269 4.261731 6.530851 8.306524 8.418929 21 C 4.197454 3.558459 5.624146 7.281578 7.447493 22 C 3.037220 2.635537 4.736160 6.130084 6.104617 23 H 2.749153 2.648435 4.280029 5.437820 5.435172 24 H 4.729694 4.128499 5.869179 7.539618 7.864995 25 H 6.000402 5.171044 7.341878 9.227865 9.447766 26 H 5.908289 5.148034 7.573490 9.288342 9.185007 27 H 4.512615 4.088518 6.453702 7.712037 7.239097 28 H 4.107674 4.208456 6.098187 6.678703 5.708281 29 H 3.920230 4.442023 5.832112 5.783730 4.316382 30 H 5.430784 5.435744 7.568048 8.177359 6.978444 31 H 5.864502 6.147985 7.940725 8.053288 6.430881 32 O 4.358671 4.799070 6.285673 6.345775 4.950329 33 H 6.889783 7.275187 8.779089 8.652309 6.955628 34 H 7.254754 7.623326 9.272843 9.135762 7.276520 35 H 7.045298 7.201975 9.092944 9.368043 7.867895 16 17 18 19 20 16 H 0.000000 17 C 4.089216 0.000000 18 C 5.194755 1.413491 0.000000 19 C 6.456548 2.426700 1.381580 0.000000 20 C 6.813663 2.798914 2.406400 1.396150 0.000000 21 C 6.036671 2.428839 2.791143 2.418662 1.392273 22 C 4.661447 1.412569 2.428756 2.789465 2.404675 23 H 4.255611 2.159233 3.408380 3.869984 3.384627 24 H 6.657698 3.408588 3.873303 3.399680 2.150443 25 H 7.882413 3.882061 3.385064 2.150510 1.083149 26 H 7.328991 3.407313 2.138196 1.082573 2.152706 27 H 5.261095 2.169597 1.081791 2.129915 3.382056 28 H 3.646475 2.832723 2.836515 4.182077 5.201480 29 H 2.103271 3.444017 4.041188 5.409398 6.158343 30 H 4.582639 3.028254 2.810784 3.766888 4.646268 31 H 4.015599 4.170895 4.245100 5.385075 6.266871 32 O 2.799207 3.163150 4.128643 5.104319 5.289416 33 H 4.887526 5.293777 5.878963 6.600673 6.761942 34 H 4.985922 5.499674 5.799236 6.662368 7.173656 35 H 5.554929 4.814415 4.976729 5.543177 5.890204 21 22 23 24 25 21 C 0.000000 22 C 1.384224 0.000000 23 H 2.140167 1.081235 0.000000 24 H 1.082507 2.139797 2.463013 0.000000 25 H 2.148321 3.384912 4.277634 2.476135 0.000000 26 H 3.398359 3.871762 4.952460 4.292436 2.476066 27 H 3.872595 3.414917 4.311723 4.954867 4.270770 28 H 5.213328 4.214894 4.692090 6.229052 6.214323 29 H 5.801619 4.557766 4.645526 6.675931 7.226029 30 H 4.774537 4.089878 4.654316 5.712249 5.531742 31 H 6.217958 5.284981 5.606075 7.121583 7.207457 32 O 4.579327 3.482271 3.268231 5.154684 6.257111 33 H 6.248942 5.516509 5.390623 6.686230 7.536674 34 H 6.925006 6.133316 6.221247 7.577858 7.993285 35 H 5.735323 5.229117 5.455699 6.320855 6.585811 26 27 28 29 30 26 H 0.000000 27 H 2.448787 0.000000 28 H 4.652464 2.209828 0.000000 29 H 6.070687 3.733750 1.736292 0.000000 30 H 4.191393 2.545218 2.447571 3.069129 0.000000 31 H 5.815569 3.798620 2.542453 2.402439 1.741073 32 O 5.984654 4.465398 3.761594 2.970456 3.001125 33 H 7.291408 6.114072 5.566275 4.855677 3.869376 34 H 7.178674 5.712331 4.900873 4.324516 3.201476 35 H 6.043596 5.111124 5.008295 4.861700 2.780800 31 32 33 34 35 31 H 0.000000 32 O 3.141097 0.000000 33 H 3.758494 2.537181 0.000000 34 H 2.561750 3.151645 1.785147 0.000000 35 H 3.183355 3.040801 1.777553 1.762658 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.363832 -3.404698 -1.038524 2 6 0 -1.376363 -2.426779 -0.460196 3 6 0 -1.510250 -2.056431 1.005172 4 6 0 -0.288048 -1.265735 1.492699 5 6 0 0.148452 -0.117729 0.633224 6 6 0 1.532516 0.043906 0.291967 7 6 0 2.400145 -1.065750 0.123367 8 6 0 3.735334 -0.878383 -0.161706 9 6 0 4.256114 0.414751 -0.258632 10 6 0 3.430932 1.522688 -0.079809 11 6 0 2.085435 1.346068 0.179847 12 1 0 1.460510 2.207649 0.367015 13 1 0 3.844125 2.521703 -0.133180 14 1 0 5.308622 0.556282 -0.472696 15 1 0 4.379419 -1.733596 -0.320439 16 1 0 1.994022 -2.065704 0.132316 17 6 0 -0.809633 0.907422 0.279716 18 6 0 -1.870751 1.253891 1.146864 19 6 0 -2.771560 2.240004 0.793469 20 6 0 -2.669890 2.867375 -0.449634 21 6 0 -1.650828 2.518296 -1.331723 22 6 0 -0.717990 1.562273 -0.968532 23 1 0 0.051358 1.265332 -1.667816 24 1 0 -1.588582 2.989202 -2.304448 25 1 0 -3.389548 3.627023 -0.729345 26 1 0 -3.554881 2.527673 1.483119 27 1 0 -1.950084 0.791783 2.121767 28 1 0 -0.513403 -0.847929 2.483193 29 1 0 0.546696 -1.944602 1.653610 30 1 0 -2.443485 -1.497842 1.125620 31 1 0 -1.630742 -2.958858 1.611641 32 8 0 -0.501847 -1.909741 -1.125409 33 1 0 -2.071603 -3.674764 -2.051609 34 1 0 -2.427980 -4.302134 -0.418774 35 1 0 -3.358366 -2.950301 -1.062119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5117162 0.3686493 0.2518050 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1245.1740781140 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.13D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.53D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999888 0.002450 0.003407 -0.014349 Ang= 1.71 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) = -733.233889483 A.U. after 12 cycles NFock= 12 Conv=0.96D-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 -0.001731710 -0.001074764 0.001558341 2 6 -0.000620194 -0.001115383 -0.001370438 3 6 0.000662679 0.001740876 -0.000688640 4 6 -0.000634486 0.001341143 0.000670184 5 6 0.000524817 -0.002499750 -0.001390430 6 6 -0.001444994 0.000312942 0.002645434 7 6 0.002222044 -0.000321999 -0.000888682 8 6 0.000052720 -0.000189620 0.000306244 9 6 0.000324571 0.000089229 0.000267515 10 6 -0.000803491 -0.000173477 0.000831448 11 6 -0.000162013 0.000525277 -0.001452210 12 1 0.000092085 -0.000176610 0.000158047 13 1 0.000069846 0.000006824 -0.000039147 14 1 -0.000065061 0.000130090 -0.000046699 15 1 -0.000042160 -0.000150777 -0.000110066 16 1 -0.000874120 0.000765972 -0.000681621 17 6 -0.000109815 0.001057848 -0.000822544 18 6 -0.000455090 -0.000733255 0.000353621 19 6 0.000241447 -0.000055392 -0.000043172 20 6 0.000225771 0.000202158 -0.000107920 21 6 -0.000210418 -0.000072432 0.000111221 22 6 0.000219139 0.000017388 -0.000028840 23 1 -0.000124823 -0.000150209 -0.000065893 24 1 0.000013669 0.000040653 0.000104089 25 1 -0.000002962 0.000005792 -0.000045577 26 1 -0.000014912 -0.000035031 -0.000070341 27 1 -0.000167427 0.000314244 -0.000153566 28 1 -0.000055218 -0.000033992 -0.000069070 29 1 0.000119661 -0.000018029 0.000683335 30 1 0.000129368 -0.000468813 0.000151221 31 1 0.000431283 -0.000374918 0.000223852 32 8 0.000715683 -0.000034753 0.000662375 33 1 0.000518153 0.000192886 0.000047175 34 1 0.000658387 0.000159623 -0.000308885 35 1 0.000297572 0.000776257 -0.000390361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645434 RMS 0.000711484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002459467 RMS 0.000487327 Search for a local minimum. Step number 42 out of a maximum of 189 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 36 38 39 40 41 42 DE= -2.77D-04 DEPred=-1.99D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 1.2983D+00 9.8944D-01 Trust test= 1.39D+00 RLast= 3.30D-01 DXMaxT set to 9.89D-01 ITU= 1 1 1 1 1 -1 1 -1 0 -1 -1 1 1 1 0 0 -1 -1 0 0 ITU= 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 0 ITU= 1 0 Eigenvalues --- 0.00090 0.00263 0.00672 0.01041 0.01483 Eigenvalues --- 0.01599 0.01667 0.01850 0.01909 0.02023 Eigenvalues --- 0.02050 0.02112 0.02139 0.02193 0.02208 Eigenvalues --- 0.02236 0.02238 0.02249 0.02263 0.02285 Eigenvalues --- 0.02295 0.02299 0.02575 0.03007 0.03688 Eigenvalues --- 0.03902 0.04203 0.05015 0.05455 0.05801 Eigenvalues --- 0.06954 0.08041 0.09216 0.09906 0.12727 Eigenvalues --- 0.14656 0.15491 0.15863 0.15951 0.15980 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16035 Eigenvalues --- 0.16052 0.16105 0.16164 0.16403 0.20923 Eigenvalues --- 0.21822 0.21973 0.22038 0.22716 0.22804 Eigenvalues --- 0.23465 0.23581 0.24794 0.25040 0.26356 Eigenvalues --- 0.27009 0.29296 0.29757 0.30538 0.30881 Eigenvalues --- 0.31378 0.33717 0.34287 0.34358 0.34419 Eigenvalues --- 0.34469 0.34693 0.35097 0.35306 0.35576 Eigenvalues --- 0.35580 0.35600 0.35613 0.35673 0.35679 Eigenvalues --- 0.36611 0.36976 0.37529 0.38866 0.40092 Eigenvalues --- 0.40342 0.41799 0.44208 0.45032 0.45133 Eigenvalues --- 0.45547 0.46054 0.47706 0.47946 0.49005 Eigenvalues --- 0.51191 0.58085 0.99994 1.34414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 RFO step: Lambda=-3.27327567D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.47454 -2.00000 0.52546 Iteration 1 RMS(Cart)= 0.06878078 RMS(Int)= 0.00543089 Iteration 2 RMS(Cart)= 0.00602780 RMS(Int)= 0.00005764 Iteration 3 RMS(Cart)= 0.00005275 RMS(Int)= 0.00004441 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84458 -0.00078 0.00127 -0.00222 -0.00095 2.84363 R2 2.05683 -0.00035 0.00093 -0.00101 -0.00009 2.05675 R3 2.06456 -0.00019 0.00334 -0.00096 0.00238 2.06694 R4 2.06675 0.00043 -0.00453 0.00200 -0.00253 2.06422 R5 2.86740 0.00109 -0.00599 0.00315 -0.00284 2.86456 R6 2.29476 0.00056 0.00091 0.00050 0.00141 2.29618 R7 2.90100 0.00019 -0.00043 0.00016 -0.00026 2.90073 R8 2.06790 0.00000 0.00173 -0.00075 0.00098 2.06888 R9 2.06724 -0.00060 0.00059 -0.00109 -0.00051 2.06673 R10 2.83279 -0.00046 0.00096 -0.00069 0.00027 2.83306 R11 2.07563 -0.00005 -0.00241 0.00046 -0.00195 2.07367 R12 2.05585 0.00008 0.00143 -0.00046 0.00097 2.05683 R13 2.71109 0.00098 0.00492 0.00080 0.00572 2.71681 R14 2.73445 -0.00040 -0.00169 -0.00036 -0.00205 2.73239 R15 2.68084 -0.00141 -0.00129 -0.00093 -0.00222 2.67863 R16 2.68176 -0.00066 -0.00389 -0.00016 -0.00405 2.67770 R17 2.60419 0.00040 0.00016 0.00030 0.00046 2.60466 R18 2.03961 0.00102 0.00092 0.00031 0.00123 2.04084 R19 2.64075 0.00012 0.00056 -0.00039 0.00018 2.64093 R20 2.04530 0.00006 -0.00007 0.00011 0.00003 2.04533 R21 2.63237 -0.00032 -0.00123 0.00004 -0.00119 2.63118 R22 2.04722 -0.00003 -0.00006 -0.00003 -0.00008 2.04714 R23 2.61096 0.00093 0.00111 0.00059 0.00170 2.61265 R24 2.04546 0.00001 0.00002 0.00002 0.00004 2.04550 R25 2.04220 0.00005 -0.00093 0.00084 -0.00010 2.04211 R26 2.67111 -0.00052 0.00283 -0.00189 0.00094 2.67205 R27 2.66937 0.00008 -0.00153 0.00060 -0.00093 2.66844 R28 2.61081 0.00024 -0.00089 0.00039 -0.00050 2.61031 R29 2.04429 0.00038 -0.00085 0.00059 -0.00026 2.04403 R30 2.63834 -0.00009 0.00025 -0.00017 0.00008 2.63842 R31 2.04577 0.00000 -0.00003 0.00000 -0.00003 2.04574 R32 2.63101 0.00027 -0.00041 0.00039 -0.00001 2.63100 R33 2.04685 0.00000 0.00008 -0.00004 0.00004 2.04690 R34 2.61580 -0.00001 -0.00032 -0.00014 -0.00046 2.61534 R35 2.04564 0.00000 -0.00006 0.00006 -0.00000 2.04564 R36 2.04324 0.00014 -0.00140 0.00112 -0.00028 2.04296 A1 1.92055 0.00012 -0.00035 0.00133 0.00075 1.92130 A2 1.93288 0.00028 -0.02017 0.00377 -0.01647 1.91641 A3 1.91230 -0.00053 0.01869 -0.00517 0.01347 1.92577 A4 1.91766 0.00035 -0.01504 0.00633 -0.00896 1.90869 A5 1.90409 0.00027 0.01107 0.00029 0.01116 1.91525 A6 1.87563 -0.00051 0.00691 -0.00681 0.00020 1.87583 A7 2.06203 0.00074 0.00212 0.00220 0.00431 2.06634 A8 2.13954 0.00018 0.00199 -0.00014 0.00185 2.14138 A9 2.08134 -0.00093 -0.00387 -0.00217 -0.00606 2.07528 A10 1.94138 -0.00144 -0.00744 -0.00330 -0.01082 1.93056 A11 1.88193 -0.00008 -0.00701 -0.00318 -0.01029 1.87164 A12 1.92172 0.00075 0.01106 0.00293 0.01404 1.93576 A13 1.96178 0.00067 -0.00065 -0.00095 -0.00178 1.96000 A14 1.91402 0.00031 0.00732 0.00167 0.00901 1.92303 A15 1.84018 -0.00011 -0.00277 0.00320 0.00049 1.84067 A16 2.03107 -0.00203 -0.00289 -0.00378 -0.00669 2.02438 A17 1.89543 0.00034 0.00532 -0.00019 0.00514 1.90057 A18 1.91394 0.00126 -0.00203 0.00189 -0.00018 1.91375 A19 1.86029 0.00098 0.00511 0.00165 0.00677 1.86706 A20 1.91693 -0.00010 -0.00247 -0.00026 -0.00276 1.91417 A21 1.83528 -0.00031 -0.00267 0.00115 -0.00151 1.83377 A22 2.09853 -0.00179 -0.00676 -0.00076 -0.00754 2.09099 A23 2.08269 -0.00069 0.00556 -0.00049 0.00503 2.08772 A24 2.09536 0.00246 0.00014 0.00097 0.00107 2.09644 A25 2.12960 -0.00192 -0.00311 -0.00065 -0.00376 2.12584 A26 2.09215 0.00135 0.00059 0.00085 0.00143 2.09358 A27 2.06014 0.00057 0.00273 -0.00026 0.00247 2.06261 A28 2.10690 -0.00015 -0.00131 0.00046 -0.00086 2.10604 A29 2.08698 0.00028 0.00086 0.00093 0.00179 2.08878 A30 2.08547 -0.00011 0.00030 -0.00096 -0.00066 2.08480 A31 2.09582 0.00012 -0.00049 0.00005 -0.00044 2.09538 A32 2.09379 -0.00016 0.00070 -0.00014 0.00056 2.09435 A33 2.09352 0.00004 -0.00020 0.00009 -0.00010 2.09342 A34 2.10173 -0.00021 0.00023 -0.00038 -0.00015 2.10158 A35 2.09055 0.00003 0.00032 -0.00034 -0.00002 2.09053 A36 2.09091 0.00018 -0.00055 0.00071 0.00017 2.09108 A37 2.09362 -0.00012 0.00006 0.00013 0.00019 2.09381 A38 2.09627 0.00014 -0.00060 0.00048 -0.00011 2.09616 A39 2.09323 -0.00002 0.00056 -0.00062 -0.00006 2.09317 A40 2.10780 -0.00021 -0.00130 -0.00000 -0.00131 2.10649 A41 2.08582 0.00029 -0.00078 0.00091 0.00013 2.08596 A42 2.08721 -0.00008 0.00220 -0.00092 0.00128 2.08850 A43 2.11863 -0.00032 -0.00318 0.00203 -0.00114 2.11748 A44 2.09597 0.00031 0.00321 -0.00205 0.00116 2.09713 A45 2.06825 0.00000 -0.00002 0.00004 0.00003 2.06827 A46 2.10308 0.00016 -0.00008 0.00014 0.00006 2.10314 A47 2.09811 -0.00011 -0.00097 0.00067 -0.00030 2.09781 A48 2.08013 -0.00005 0.00112 -0.00084 0.00027 2.08040 A49 2.09555 -0.00005 -0.00056 0.00022 -0.00034 2.09521 A50 2.09266 0.00003 0.00124 -0.00057 0.00067 2.09332 A51 2.09497 0.00002 -0.00068 0.00035 -0.00032 2.09465 A52 2.09988 -0.00012 0.00049 -0.00025 0.00023 2.10011 A53 2.09058 0.00003 -0.00024 0.00008 -0.00015 2.09043 A54 2.09271 0.00009 -0.00025 0.00017 -0.00008 2.09263 A55 2.09462 0.00002 0.00035 -0.00031 0.00004 2.09466 A56 2.09708 0.00001 -0.00056 0.00037 -0.00020 2.09689 A57 2.09147 -0.00003 0.00020 -0.00006 0.00015 2.09162 A58 2.10402 -0.00002 -0.00009 0.00018 0.00009 2.10411 A59 2.08330 0.00000 -0.00023 -0.00005 -0.00028 2.08301 A60 2.09382 0.00001 0.00044 -0.00033 0.00011 2.09392 D1 -3.01268 -0.00054 -0.13407 -0.02432 -0.15840 3.11210 D2 0.15448 -0.00021 -0.14391 -0.01919 -0.16314 -0.00866 D3 -0.88904 0.00017 -0.16698 -0.01297 -0.17979 -1.06883 D4 2.27812 0.00049 -0.17682 -0.00784 -0.18453 2.09359 D5 1.17700 -0.00061 -0.15895 -0.02227 -0.18133 0.99567 D6 -1.93903 -0.00029 -0.16879 -0.01714 -0.18607 -2.12510 D7 2.95790 -0.00010 -0.05961 0.01148 -0.04817 2.90972 D8 -1.16682 -0.00025 -0.07011 0.00600 -0.06401 -1.23084 D9 0.83239 -0.00004 -0.07145 0.00958 -0.06187 0.77052 D10 -0.20839 -0.00040 -0.05000 0.00656 -0.04351 -0.25189 D11 1.95008 -0.00055 -0.06050 0.00108 -0.05935 1.89073 D12 -2.33389 -0.00034 -0.06184 0.00466 -0.05721 -2.39110 D13 0.84651 -0.00075 0.00127 -0.02627 -0.02498 0.82154 D14 2.94442 -0.00059 0.01006 -0.02682 -0.01675 2.92767 D15 -1.34208 -0.00010 0.00871 -0.02456 -0.01583 -1.35791 D16 -1.26576 -0.00008 0.01616 -0.01915 -0.00300 -1.26876 D17 0.83215 0.00008 0.02495 -0.01970 0.00523 0.83738 D18 2.82883 0.00057 0.02360 -0.01744 0.00615 2.83498 D19 2.97649 -0.00055 0.01528 -0.02362 -0.00834 2.96816 D20 -1.20878 -0.00039 0.02407 -0.02417 -0.00011 -1.20889 D21 0.78790 0.00010 0.02272 -0.02191 0.00081 0.78871 D22 -2.31950 -0.00012 0.03688 -0.01440 0.02248 -2.29702 D23 0.94518 -0.00010 0.04690 -0.01183 0.03506 0.98024 D24 1.84704 0.00001 0.02802 -0.01295 0.01507 1.86211 D25 -1.17146 0.00003 0.03803 -0.01038 0.02765 -1.14382 D26 -0.13242 -0.00010 0.02964 -0.01503 0.01463 -0.11779 D27 3.13226 -0.00008 0.03966 -0.01246 0.02721 -3.12371 D28 0.56221 0.00000 0.02962 -0.00635 0.02323 0.58544 D29 -2.52369 0.00002 0.02523 -0.00504 0.02015 -2.50353 D30 -2.70337 -0.00024 0.01988 -0.00904 0.01087 -2.69250 D31 0.49392 -0.00022 0.01549 -0.00774 0.00779 0.50171 D32 0.54156 -0.00038 -0.02139 0.00065 -0.02078 0.52079 D33 -2.57139 -0.00031 -0.02197 -0.00050 -0.02251 -2.59389 D34 -2.47717 -0.00005 -0.01092 0.00334 -0.00754 -2.48471 D35 0.69307 0.00001 -0.01150 0.00219 -0.00927 0.68380 D36 -3.10444 -0.00009 -0.00423 0.00100 -0.00322 -3.10766 D37 0.13162 -0.00039 -0.00238 -0.00422 -0.00659 0.12502 D38 -0.01756 -0.00008 0.00002 -0.00025 -0.00022 -0.01779 D39 -3.06469 -0.00038 0.00187 -0.00546 -0.00359 -3.06829 D40 3.08295 -0.00006 0.00020 -0.00100 -0.00079 3.08216 D41 0.01527 -0.00013 -0.00183 -0.00075 -0.00257 0.01271 D42 -0.00514 0.00004 -0.00383 0.00027 -0.00357 -0.00871 D43 -3.07282 -0.00002 -0.00585 0.00052 -0.00534 -3.07816 D44 0.02489 0.00010 0.00345 0.00010 0.00355 0.02844 D45 -3.10611 -0.00000 0.00261 -0.00079 0.00182 -3.10429 D46 3.07210 0.00042 0.00163 0.00541 0.00704 3.07914 D47 -0.05890 0.00032 0.00079 0.00453 0.00531 -0.05359 D48 -0.00950 -0.00005 -0.00324 0.00005 -0.00318 -0.01268 D49 3.13044 -0.00010 -0.00213 -0.00096 -0.00309 3.12735 D50 3.12151 0.00004 -0.00239 0.00094 -0.00145 3.12005 D51 -0.02174 -0.00000 -0.00128 -0.00007 -0.00135 -0.02310 D52 -0.01314 0.00001 -0.00058 -0.00003 -0.00061 -0.01375 D53 3.11675 0.00002 0.00167 -0.00081 0.00086 3.11762 D54 3.13011 0.00006 -0.00169 0.00098 -0.00071 3.12940 D55 -0.02318 0.00006 0.00056 0.00020 0.00077 -0.02242 D56 0.02029 0.00000 0.00413 -0.00013 0.00400 0.02429 D57 3.08791 0.00008 0.00603 -0.00030 0.00573 3.09364 D58 -3.10963 -0.00000 0.00189 0.00064 0.00253 -3.10709 D59 -0.04201 0.00007 0.00379 0.00047 0.00426 -0.03775 D60 3.13633 0.00003 -0.00073 0.00053 -0.00020 3.13613 D61 0.06093 -0.00002 -0.00202 0.00113 -0.00089 0.06003 D62 -0.03346 -0.00003 -0.00011 0.00163 0.00152 -0.03195 D63 -3.10887 -0.00007 -0.00140 0.00223 0.00083 -3.10804 D64 3.11055 0.00003 0.00268 -0.00039 0.00229 3.11284 D65 0.03768 0.00002 0.00082 0.00300 0.00383 0.04151 D66 -0.00322 0.00010 0.00217 -0.00154 0.00063 -0.00259 D67 -3.07609 0.00009 0.00032 0.00185 0.00217 -3.07392 D68 0.04333 -0.00005 -0.00115 -0.00108 -0.00223 0.04110 D69 -3.09519 -0.00005 -0.00104 -0.00089 -0.00193 -3.09713 D70 3.11941 -0.00001 0.00005 -0.00162 -0.00157 3.11784 D71 -0.01911 -0.00001 0.00016 -0.00143 -0.00127 -0.02038 D72 -0.01639 0.00006 0.00034 0.00043 0.00077 -0.01562 D73 3.12196 0.00002 -0.00067 0.00076 0.00009 3.12205 D74 3.12213 0.00006 0.00023 0.00024 0.00047 3.12260 D75 -0.02270 0.00002 -0.00078 0.00057 -0.00021 -0.02291 D76 -0.02027 0.00002 0.00171 -0.00033 0.00138 -0.01889 D77 3.11571 0.00000 -0.00081 0.00023 -0.00058 3.11513 D78 3.12457 0.00006 0.00273 -0.00066 0.00207 3.12664 D79 -0.02264 0.00004 0.00020 -0.00010 0.00011 -0.02253 D80 0.02980 -0.00009 -0.00299 0.00091 -0.00208 0.02772 D81 3.10226 -0.00009 -0.00115 -0.00249 -0.00364 3.09862 D82 -3.10620 -0.00008 -0.00047 0.00035 -0.00012 -3.10632 D83 -0.03374 -0.00007 0.00137 -0.00305 -0.00168 -0.03542 Item Value Threshold Converged? Maximum Force 0.002459 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.450629 0.001800 NO RMS Displacement 0.069952 0.001200 NO Predicted change in Energy=-1.869232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520621 -1.303898 0.870590 2 6 0 0.866762 -0.643991 2.177911 3 6 0 1.226073 0.828641 2.169098 4 6 0 1.222925 1.394210 3.596106 5 6 0 1.942765 0.578505 4.627626 6 6 0 1.302163 0.284330 5.880622 7 6 0 -0.098321 0.087161 5.975397 8 6 0 -0.693328 -0.154368 7.194990 9 6 0 0.079409 -0.173329 8.359285 10 6 0 1.454516 0.035839 8.296049 11 6 0 2.065310 0.247830 7.073981 12 1 0 3.125388 0.453871 7.034536 13 1 0 2.044949 0.042186 9.203246 14 1 0 -0.394899 -0.350459 9.316986 15 1 0 -1.758587 -0.337693 7.250528 16 1 0 -0.694075 0.042181 5.075741 17 6 0 3.333302 0.237281 4.425986 18 6 0 4.199060 1.082758 3.694550 19 6 0 5.526276 0.743253 3.517725 20 6 0 6.011609 -0.465533 4.020358 21 6 0 5.168150 -1.326294 4.717547 22 6 0 3.847106 -0.975565 4.934877 23 1 0 3.182483 -1.661504 5.441351 24 1 0 5.541299 -2.273804 5.084700 25 1 0 7.048750 -0.735643 3.863386 26 1 0 6.190777 1.416784 2.991676 27 1 0 3.842784 2.032478 3.318957 28 1 0 1.693083 2.385680 3.586429 29 1 0 0.198127 1.570159 3.917819 30 1 0 2.205103 0.920825 1.687854 31 1 0 0.536089 1.395020 1.537237 32 8 0 0.889869 -1.247880 3.232052 33 1 0 0.315393 -2.361044 1.028383 34 1 0 -0.360904 -0.824412 0.435446 35 1 0 1.341198 -1.189702 0.158681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504785 0.000000 3 C 2.594515 1.515859 0.000000 4 C 3.898904 2.508464 1.535002 0.000000 5 C 4.436356 2.941664 2.573048 1.499192 0.000000 6 C 5.313539 3.842060 3.751996 2.541087 1.437674 7 C 5.327024 3.985834 4.097771 3.019121 2.494782 8 C 6.541646 5.276808 5.469004 4.361432 3.751993 9 C 7.586396 6.249067 6.374732 5.143217 4.238234 10 C 7.602927 6.183789 6.182254 4.897783 3.740348 11 C 6.578449 5.118923 5.009945 3.757582 2.471643 12 H 6.918727 5.467495 5.236443 4.040594 2.684650 13 H 8.577218 7.156416 7.125188 5.826123 4.608077 14 H 8.549201 7.255643 7.423621 6.195942 5.321442 15 H 6.843387 5.719941 6.007451 5.024311 4.628071 16 H 4.579379 3.362211 3.571283 2.773480 2.727888 17 C 4.788240 3.451710 3.143830 2.545757 1.445921 18 C 5.215533 4.047970 3.351153 2.994005 2.493144 19 C 6.021190 5.042878 4.507531 4.353013 3.755074 20 C 6.385518 5.467715 5.291824 5.154622 4.244324 21 C 6.033167 5.041550 5.165104 4.921744 3.746926 22 C 5.262293 4.073482 4.215982 3.780802 2.477106 23 H 5.301439 4.128915 4.553681 4.072123 2.686390 24 H 6.626209 5.740820 6.061937 5.858207 4.614546 25 H 7.203902 6.408292 6.262680 6.208700 5.327489 26 H 6.637152 5.766641 5.066639 5.004538 4.628677 27 H 5.306851 4.161992 3.101382 2.710693 2.727035 28 H 4.728999 3.441750 2.156687 1.097340 2.100551 29 H 4.201167 2.894273 2.159757 1.088425 2.128606 30 H 2.907712 2.116591 1.094802 2.197769 2.971239 31 H 2.780074 2.162723 1.093668 2.170411 3.492268 32 O 2.390813 1.215084 2.356872 2.687769 2.528221 33 H 1.088383 2.138620 3.507800 4.638831 4.923804 34 H 1.093775 2.139135 2.873435 4.173795 4.984921 35 H 1.092338 2.144803 2.851094 4.301916 4.843543 6 7 8 9 10 6 C 0.000000 7 C 1.417468 0.000000 8 C 2.429405 1.378324 0.000000 9 C 2.801491 2.404655 1.397521 0.000000 10 C 2.432951 2.792735 2.421105 1.392362 0.000000 11 C 1.416980 2.431872 2.790429 2.402745 1.382555 12 H 2.164350 3.412998 3.870180 3.380286 2.134943 13 H 3.413238 3.874872 3.401453 2.149899 1.082430 14 H 3.884788 3.383148 2.151832 1.083298 2.147528 15 H 3.410535 2.136105 1.082344 2.152809 3.399511 16 H 2.165972 1.079966 2.128344 3.380293 3.871288 17 C 2.498740 3.768189 4.902502 5.121256 4.306716 18 C 3.715966 4.965980 6.141581 6.348939 5.459153 19 C 4.861792 6.173063 7.280899 7.345012 6.317599 20 C 5.118765 6.438858 7.425045 7.355452 6.268971 21 C 4.346574 5.596048 6.470553 6.362929 5.334056 22 C 2.993076 4.216451 5.137900 5.154192 4.247929 23 H 2.741319 3.755890 4.513161 4.511992 3.743814 24 H 5.014760 6.178415 6.914905 6.705755 5.687619 25 H 6.175180 7.497882 8.448506 8.312703 7.179077 26 H 5.790251 7.086836 8.217498 8.287853 7.244001 27 H 4.009102 5.135488 6.354702 6.665844 5.870421 28 H 3.135572 3.768220 5.016823 5.650896 5.268699 29 H 2.593231 2.553584 3.809007 4.772888 4.806408 30 H 4.335865 4.937994 6.315496 7.086871 6.709309 31 H 4.548131 4.670143 5.993516 7.014885 6.955029 32 O 3.087487 3.206992 4.405356 5.300946 5.254601 33 H 5.613906 5.535144 6.626762 7.654013 7.737030 34 H 5.800435 5.620584 6.800801 7.962726 8.113253 35 H 5.908884 6.126727 7.397355 8.359129 8.229919 11 12 13 14 15 11 C 0.000000 12 H 1.080636 0.000000 13 H 2.139268 2.457669 0.000000 14 H 3.382551 4.271879 2.473856 0.000000 15 H 3.872492 4.952418 4.292354 2.475895 0.000000 16 H 3.413131 4.312152 4.953639 4.269875 2.450957 17 C 2.935949 2.625771 4.951780 6.177929 5.851151 18 C 4.082958 3.564235 6.005723 7.400700 7.082105 19 C 4.987053 4.268017 6.703453 8.359902 8.256604 20 C 5.040513 4.273270 6.546334 8.313294 8.415835 21 C 4.202173 3.565150 5.634591 7.283860 7.441304 22 C 3.040930 2.640593 4.743686 6.130926 6.098599 23 H 2.749384 2.648831 4.283502 5.434800 5.425843 24 H 4.732693 4.132638 5.877984 7.539891 7.856696 25 H 6.009145 5.183040 7.359154 9.235694 9.444590 26 H 5.920401 5.164158 7.593485 9.300744 9.187404 27 H 4.521569 4.100266 6.466709 7.720926 7.242259 28 H 4.107551 4.203906 6.096261 6.684715 5.723321 29 H 3.898242 4.419149 5.803549 5.761203 4.309939 30 H 5.429810 5.445363 7.568274 8.159647 6.945361 31 H 5.857482 6.149026 7.929344 8.027324 6.396056 32 O 4.287100 4.727831 6.217204 6.283504 4.898051 33 H 6.813053 7.203728 8.694553 8.558499 6.863704 34 H 7.148872 7.572069 9.133095 8.894242 6.973934 35 H 7.100156 7.291231 9.155161 9.359109 7.786455 16 17 18 19 20 16 H 0.000000 17 C 4.084116 0.000000 18 C 5.189725 1.413989 0.000000 19 C 6.450712 2.426949 1.381317 0.000000 20 C 6.807187 2.798537 2.405970 1.396192 0.000000 21 C 6.030481 2.428258 2.790912 2.418853 1.392266 22 C 4.655961 1.412076 2.428781 2.789672 2.404485 23 H 4.250166 2.158494 3.408184 3.869956 3.384305 24 H 6.651598 3.408035 3.873065 3.399745 2.150316 25 H 7.875668 3.881708 3.384646 2.150475 1.083172 26 H 7.323527 3.407879 2.138351 1.082558 2.152535 27 H 5.256487 2.169751 1.081652 2.129732 3.381690 28 H 3.661770 2.830335 2.826520 4.170811 5.193013 29 H 2.114597 3.444434 4.036691 5.406758 6.160449 30 H 4.544780 3.039315 2.833534 3.796071 4.674618 31 H 3.983025 4.184451 4.262494 5.408243 6.293557 32 O 2.751786 3.098636 4.073882 5.053958 5.240774 33 H 4.814107 5.234766 5.835331 6.556431 6.707589 34 H 4.732264 5.540646 5.920500 6.827658 7.320472 35 H 5.462358 4.920838 5.082698 5.703891 6.103254 21 22 23 24 25 21 C 0.000000 22 C 1.383980 0.000000 23 H 2.139890 1.081088 0.000000 24 H 1.082505 2.139664 2.462951 0.000000 25 H 2.148283 3.384698 4.277291 2.475875 0.000000 26 H 3.398363 3.871971 4.952434 4.292203 2.475669 27 H 3.872208 3.414606 4.311155 4.954479 4.270494 28 H 5.209056 4.213798 4.694545 6.226105 6.205041 29 H 5.807765 4.564008 4.655231 6.684845 7.228467 30 H 4.796689 4.103124 4.659661 5.733622 5.562171 31 H 6.243068 5.303438 5.620307 7.148208 7.236397 32 O 4.529517 3.423305 3.210633 5.110834 6.212309 33 H 6.183032 5.445479 5.308847 6.615997 7.484469 34 H 7.011327 6.162392 6.189944 7.651948 8.164658 35 H 5.953778 5.397914 5.614226 6.563672 6.819616 26 27 28 29 30 26 H 0.000000 27 H 2.449340 0.000000 28 H 4.639153 2.194882 0.000000 29 H 6.065734 3.722351 1.734874 0.000000 30 H 4.222739 2.564813 2.452051 3.069582 0.000000 31 H 5.838781 3.809869 2.553279 2.410822 1.741595 32 O 5.937831 4.414522 3.738114 2.981631 2.969456 33 H 7.255801 6.082126 5.565342 4.880261 3.844031 34 H 7.381179 5.843582 4.944922 4.263028 3.346456 35 H 6.191773 5.160205 4.965545 4.801517 2.745728 31 32 33 34 35 31 H 0.000000 32 O 3.159506 0.000000 33 H 3.796796 2.534821 0.000000 34 H 2.635227 3.092695 1.780503 0.000000 35 H 3.037993 3.106879 1.783452 1.762722 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.122290 -3.537164 -1.057278 2 6 0 -1.251365 -2.464265 -0.461665 3 6 0 -1.433388 -2.118656 1.003002 4 6 0 -0.262897 -1.262198 1.505659 5 6 0 0.129415 -0.108459 0.632415 6 6 0 1.512216 0.095100 0.295766 7 6 0 2.406103 -0.990971 0.120751 8 6 0 3.736398 -0.767934 -0.162702 9 6 0 4.224591 0.538836 -0.246884 10 6 0 3.371416 1.623332 -0.060791 11 6 0 2.029130 1.410420 0.192972 12 1 0 1.380036 2.253736 0.380769 13 1 0 3.759172 2.632955 -0.105069 14 1 0 5.273680 0.708766 -0.456818 15 1 0 4.402111 -1.605092 -0.328415 16 1 0 2.026627 -2.002057 0.126211 17 6 0 -0.858279 0.885041 0.274496 18 6 0 -1.937680 1.191712 1.134852 19 6 0 -2.868084 2.148567 0.778746 20 6 0 -2.775744 2.786656 -0.459668 21 6 0 -1.737519 2.477348 -1.334209 22 6 0 -0.777685 1.549675 -0.968776 23 1 0 0.005510 1.280510 -1.663691 24 1 0 -1.682584 2.955901 -2.303635 25 1 0 -3.518127 3.523176 -0.741924 26 1 0 -3.667351 2.405662 1.462125 27 1 0 -2.009295 0.721962 2.106540 28 1 0 -0.522444 -0.846959 2.487681 29 1 0 0.603256 -1.896051 1.686434 30 1 0 -2.395222 -1.604393 1.097877 31 1 0 -1.525892 -3.024245 1.609188 32 8 0 -0.426622 -1.852595 -1.111349 33 1 0 -1.899983 -3.653869 -2.116304 34 1 0 -1.945299 -4.486084 -0.542915 35 1 0 -3.177249 -3.285390 -0.927390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5099512 0.3722529 0.2530407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1247.2315633025 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.12D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.11D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999812 -0.000600 0.002616 -0.019179 Ang= -2.22 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) = -733.234153852 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 -0.001550959 -0.001597364 0.002499567 2 6 -0.000964151 -0.001365879 -0.001909123 3 6 0.001582837 0.001765456 -0.000598330 4 6 -0.001377646 0.001740750 0.000332128 5 6 -0.000503843 -0.002580005 -0.000248236 6 6 -0.001126533 0.000315552 0.001511330 7 6 0.001558176 -0.000150169 -0.000448156 8 6 0.000164151 -0.000079501 0.000391607 9 6 0.000119036 0.000033105 0.000268332 10 6 -0.000498846 -0.000136925 0.000733812 11 6 -0.000184593 0.000449140 -0.000922288 12 1 0.000151698 -0.000102982 0.000261254 13 1 0.000095898 -0.000029100 -0.000060811 14 1 -0.000060176 0.000089002 -0.000036156 15 1 -0.000047262 -0.000088918 -0.000125194 16 1 -0.000519606 0.000686940 -0.000259680 17 6 0.000643614 0.001739294 -0.001228095 18 6 -0.000848631 -0.000979045 0.000663769 19 6 0.000533699 -0.000265948 0.000007182 20 6 0.000305123 0.000329983 -0.000204521 21 6 -0.000159363 -0.000161983 0.000054876 22 6 0.000163916 -0.000119600 -0.000124487 23 1 -0.000140189 -0.000179906 0.000076239 24 1 0.000017248 0.000047650 0.000124884 25 1 -0.000006824 0.000021455 -0.000016287 26 1 -0.000038295 -0.000002242 -0.000073663 27 1 -0.000133104 0.000367537 -0.000238482 28 1 0.000357606 0.000066652 -0.000143988 29 1 0.000296636 -0.000117870 0.000402310 30 1 0.000176674 -0.000144927 0.000263855 31 1 0.000135760 -0.000718369 0.000383020 32 8 0.000445748 -0.000485375 -0.000183262 33 1 0.000488242 0.000285645 -0.000080386 34 1 0.000695060 0.000434679 -0.000500212 35 1 0.000228900 0.000933266 -0.000572806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002580005 RMS 0.000738907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001887980 RMS 0.000428791 Search for a local minimum. Step number 43 out of a maximum of 189 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 35 36 38 42 43 DE= -2.64D-04 DEPred=-1.87D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 1.6640D+00 1.3866D+00 Trust test= 1.41D+00 RLast= 4.62D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 -1 1 -1 0 -1 -1 1 1 1 0 0 -1 -1 0 ITU= 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 -1 ITU= 0 1 0 Eigenvalues --- 0.00065 0.00261 0.00601 0.01007 0.01483 Eigenvalues --- 0.01525 0.01658 0.01833 0.01890 0.02017 Eigenvalues --- 0.02049 0.02106 0.02140 0.02193 0.02207 Eigenvalues --- 0.02225 0.02238 0.02247 0.02252 0.02286 Eigenvalues --- 0.02294 0.02299 0.02572 0.02923 0.03722 Eigenvalues --- 0.03846 0.04306 0.05000 0.05442 0.05879 Eigenvalues --- 0.06885 0.07798 0.09127 0.09803 0.12894 Eigenvalues --- 0.14273 0.15461 0.15864 0.15944 0.15975 Eigenvalues --- 0.15993 0.16001 0.16001 0.16007 0.16029 Eigenvalues --- 0.16050 0.16091 0.16133 0.16350 0.21139 Eigenvalues --- 0.21817 0.21967 0.22034 0.22679 0.23085 Eigenvalues --- 0.23300 0.23635 0.24738 0.25025 0.26601 Eigenvalues --- 0.26841 0.29354 0.29684 0.30377 0.30887 Eigenvalues --- 0.31343 0.33796 0.34259 0.34322 0.34436 Eigenvalues --- 0.34461 0.34687 0.35098 0.35311 0.35575 Eigenvalues --- 0.35580 0.35600 0.35612 0.35673 0.35679 Eigenvalues --- 0.36585 0.37061 0.37858 0.38942 0.39998 Eigenvalues --- 0.40354 0.41978 0.44653 0.45087 0.45361 Eigenvalues --- 0.45558 0.45874 0.47627 0.48056 0.48920 Eigenvalues --- 0.51618 0.59146 0.99998 1.27535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 RFO step: Lambda=-2.21540018D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75874 -0.51456 -0.61028 0.36609 Iteration 1 RMS(Cart)= 0.05588242 RMS(Int)= 0.00415092 Iteration 2 RMS(Cart)= 0.00452386 RMS(Int)= 0.00004054 Iteration 3 RMS(Cart)= 0.00002589 RMS(Int)= 0.00003595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84363 -0.00116 -0.00065 -0.00248 -0.00313 2.84050 R2 2.05675 -0.00038 0.00002 -0.00068 -0.00067 2.05608 R3 2.06694 -0.00017 0.00212 -0.00038 0.00174 2.06867 R4 2.06422 0.00064 -0.00239 0.00175 -0.00064 2.06358 R5 2.86456 0.00189 -0.00263 0.00332 0.00069 2.86524 R6 2.29618 0.00009 0.00123 -0.00027 0.00096 2.29714 R7 2.90073 0.00098 -0.00002 0.00106 0.00104 2.90177 R8 2.06888 0.00003 0.00100 -0.00038 0.00062 2.06949 R9 2.06673 -0.00068 -0.00043 -0.00074 -0.00117 2.06556 R10 2.83306 0.00027 0.00043 0.00093 0.00136 2.83442 R11 2.07367 0.00021 -0.00178 0.00070 -0.00108 2.07259 R12 2.05683 -0.00018 0.00089 -0.00076 0.00013 2.05696 R13 2.71681 0.00110 0.00528 -0.00132 0.00396 2.72077 R14 2.73239 0.00027 -0.00143 0.00210 0.00067 2.73306 R15 2.67863 -0.00103 -0.00192 -0.00011 -0.00203 2.67660 R16 2.67770 -0.00004 -0.00351 0.00130 -0.00221 2.67550 R17 2.60466 0.00044 0.00041 0.00013 0.00055 2.60520 R18 2.04084 0.00047 0.00114 -0.00001 0.00113 2.04197 R19 2.64093 0.00003 0.00020 -0.00020 -0.00001 2.64092 R20 2.04533 0.00005 0.00002 0.00008 0.00010 2.04543 R21 2.63118 -0.00026 -0.00109 0.00034 -0.00076 2.63043 R22 2.04714 -0.00002 -0.00007 -0.00003 -0.00010 2.04704 R23 2.61265 0.00073 0.00152 -0.00001 0.00151 2.61416 R24 2.04550 0.00000 0.00004 -0.00004 -0.00001 2.04549 R25 2.04211 0.00012 -0.00014 0.00013 -0.00001 2.04210 R26 2.67205 -0.00082 0.00097 -0.00170 -0.00073 2.67132 R27 2.66844 0.00031 -0.00092 0.00049 -0.00043 2.66801 R28 2.61031 0.00051 -0.00040 0.00094 0.00054 2.61085 R29 2.04403 0.00045 -0.00030 0.00075 0.00044 2.04447 R30 2.63842 -0.00023 0.00002 -0.00045 -0.00043 2.63799 R31 2.04574 0.00001 -0.00002 0.00002 0.00000 2.04574 R32 2.63100 0.00032 -0.00004 0.00038 0.00034 2.63134 R33 2.04690 -0.00001 0.00004 -0.00006 -0.00002 2.04688 R34 2.61534 0.00013 -0.00037 0.00029 -0.00008 2.61526 R35 2.04564 0.00001 -0.00001 0.00000 -0.00000 2.04563 R36 2.04296 0.00024 -0.00027 0.00044 0.00018 2.04314 A1 1.92130 0.00028 0.00065 0.00257 0.00305 1.92435 A2 1.91641 0.00021 -0.01460 0.00138 -0.01325 1.90316 A3 1.92577 -0.00058 0.01194 -0.00334 0.00853 1.93430 A4 1.90869 0.00042 -0.00817 0.00433 -0.00397 1.90472 A5 1.91525 0.00028 0.00964 0.00043 0.00988 1.92513 A6 1.87583 -0.00062 0.00069 -0.00549 -0.00473 1.87110 A7 2.06634 0.00012 0.00370 -0.00072 0.00298 2.06932 A8 2.14138 -0.00048 0.00144 -0.00082 0.00061 2.14200 A9 2.07528 0.00036 -0.00506 0.00155 -0.00352 2.07176 A10 1.93056 0.00172 -0.00866 0.00497 -0.00376 1.92679 A11 1.87164 -0.00069 -0.00829 0.00167 -0.00671 1.86493 A12 1.93576 -0.00068 0.01126 -0.00577 0.00552 1.94129 A13 1.96000 -0.00037 -0.00139 -0.00137 -0.00291 1.95710 A14 1.92303 -0.00050 0.00744 -0.00181 0.00564 1.92867 A15 1.84067 0.00042 0.00014 0.00206 0.00224 1.84291 A16 2.02438 -0.00058 -0.00514 -0.00202 -0.00717 2.01721 A17 1.90057 -0.00046 0.00437 -0.00287 0.00151 1.90207 A18 1.91375 0.00102 -0.00028 0.00210 0.00179 1.91554 A19 1.86706 0.00036 0.00566 -0.00225 0.00342 1.87048 A20 1.91417 -0.00033 -0.00254 0.00269 0.00012 1.91429 A21 1.83377 0.00001 -0.00148 0.00264 0.00116 1.83493 A22 2.09099 -0.00011 -0.00690 0.00305 -0.00393 2.08707 A23 2.08772 -0.00172 0.00440 -0.00585 -0.00155 2.08617 A24 2.09644 0.00177 0.00109 0.00202 0.00301 2.09945 A25 2.12584 -0.00054 -0.00343 0.00089 -0.00254 2.12330 A26 2.09358 0.00053 0.00148 0.00035 0.00183 2.09541 A27 2.06261 0.00000 0.00208 -0.00135 0.00074 2.06335 A28 2.10604 0.00002 -0.00073 0.00066 -0.00008 2.10596 A29 2.08878 0.00016 0.00147 0.00073 0.00219 2.09097 A30 2.08480 -0.00016 -0.00052 -0.00110 -0.00163 2.08317 A31 2.09538 0.00026 -0.00035 0.00048 0.00013 2.09551 A32 2.09435 -0.00025 0.00048 -0.00077 -0.00029 2.09406 A33 2.09342 -0.00001 -0.00012 0.00029 0.00017 2.09359 A34 2.10158 -0.00028 -0.00017 -0.00052 -0.00069 2.10089 A35 2.09053 0.00008 0.00005 -0.00011 -0.00006 2.09047 A36 2.09108 0.00020 0.00012 0.00063 0.00075 2.09183 A37 2.09381 -0.00012 0.00017 -0.00003 0.00013 2.09394 A38 2.09616 0.00017 -0.00015 0.00070 0.00054 2.09670 A39 2.09317 -0.00005 0.00000 -0.00067 -0.00066 2.09251 A40 2.10649 0.00011 -0.00109 0.00081 -0.00028 2.10621 A41 2.08596 0.00023 0.00009 0.00106 0.00115 2.08711 A42 2.08850 -0.00034 0.00110 -0.00178 -0.00069 2.08781 A43 2.11748 -0.00012 -0.00109 0.00067 -0.00041 2.11707 A44 2.09713 0.00020 0.00125 -0.00041 0.00084 2.09796 A45 2.06827 -0.00008 -0.00013 -0.00027 -0.00040 2.06787 A46 2.10314 0.00022 0.00017 0.00022 0.00039 2.10353 A47 2.09781 -0.00007 -0.00036 0.00090 0.00055 2.09836 A48 2.08040 -0.00015 0.00023 -0.00110 -0.00087 2.07953 A49 2.09521 0.00001 -0.00033 0.00040 0.00007 2.09528 A50 2.09332 -0.00005 0.00066 -0.00077 -0.00012 2.09321 A51 2.09465 0.00003 -0.00033 0.00038 0.00005 2.09470 A52 2.10011 -0.00019 0.00014 -0.00060 -0.00047 2.09965 A53 2.09043 0.00007 -0.00010 0.00028 0.00019 2.09062 A54 2.09263 0.00012 -0.00004 0.00032 0.00028 2.09291 A55 2.09466 0.00002 0.00013 -0.00001 0.00012 2.09477 A56 2.09689 0.00001 -0.00024 0.00018 -0.00006 2.09683 A57 2.09162 -0.00003 0.00010 -0.00016 -0.00006 2.09156 A58 2.10411 0.00001 0.00013 0.00025 0.00037 2.10448 A59 2.08301 0.00002 -0.00030 0.00015 -0.00015 2.08286 A60 2.09392 -0.00002 0.00014 -0.00031 -0.00017 2.09375 D1 3.11210 -0.00047 -0.13397 -0.00335 -0.13729 2.97481 D2 -0.00866 -0.00023 -0.13834 -0.00360 -0.14193 -0.15059 D3 -1.06883 0.00036 -0.15324 0.00452 -0.14863 -1.21747 D4 2.09359 0.00061 -0.15761 0.00426 -0.15327 1.94031 D5 0.99567 -0.00062 -0.15395 -0.00340 -0.15745 0.83822 D6 -2.12510 -0.00038 -0.15832 -0.00365 -0.16208 -2.28718 D7 2.90972 -0.00016 -0.04641 -0.00932 -0.05577 2.85395 D8 -1.23084 -0.00001 -0.05907 -0.00689 -0.06588 -1.29672 D9 0.77052 -0.00025 -0.05768 -0.00649 -0.06417 0.70634 D10 -0.25189 -0.00040 -0.04211 -0.00910 -0.05128 -0.30317 D11 1.89073 -0.00025 -0.05478 -0.00667 -0.06139 1.82934 D12 -2.39110 -0.00049 -0.05339 -0.00627 -0.05968 -2.45078 D13 0.82154 -0.00002 -0.02219 0.00743 -0.01474 0.80680 D14 2.92767 -0.00030 -0.01494 0.00088 -0.01404 2.91364 D15 -1.35791 0.00002 -0.01446 0.00358 -0.01086 -1.36878 D16 -1.26876 -0.00008 -0.00456 0.00280 -0.00177 -1.27053 D17 0.83738 -0.00036 0.00269 -0.00375 -0.00107 0.83631 D18 2.83498 -0.00005 0.00317 -0.00105 0.00211 2.83708 D19 2.96816 -0.00005 -0.00868 0.00227 -0.00642 2.96174 D20 -1.20889 -0.00033 -0.00144 -0.00428 -0.00572 -1.21461 D21 0.78871 -0.00001 -0.00096 -0.00158 -0.00254 0.78616 D22 -2.29702 -0.00105 0.02072 -0.01626 0.00448 -2.29255 D23 0.98024 -0.00069 0.03332 -0.00979 0.02348 1.00372 D24 1.86211 -0.00035 0.01414 -0.00949 0.00467 1.86678 D25 -1.14382 0.00001 0.02673 -0.00303 0.02368 -1.12014 D26 -0.11779 -0.00039 0.01413 -0.01271 0.00146 -0.11632 D27 -3.12371 -0.00004 0.02673 -0.00625 0.02047 -3.10324 D28 0.58544 -0.00007 0.02298 -0.00891 0.01405 0.59949 D29 -2.50353 0.00009 0.02000 -0.00645 0.01354 -2.49000 D30 -2.69250 -0.00070 0.01053 -0.01602 -0.00547 -2.69797 D31 0.50171 -0.00055 0.00756 -0.01356 -0.00598 0.49573 D32 0.52079 -0.00046 -0.01978 0.00182 -0.01801 0.50277 D33 -2.59389 -0.00039 -0.02119 0.00241 -0.01883 -2.61272 D34 -2.48471 0.00004 -0.00659 0.00822 0.00168 -2.48303 D35 0.68380 0.00011 -0.00801 0.00882 0.00086 0.68466 D36 -3.10766 0.00002 -0.00304 0.00093 -0.00210 -3.10976 D37 0.12502 -0.00027 -0.00570 -0.00270 -0.00840 0.11662 D38 -0.01779 -0.00011 -0.00012 -0.00144 -0.00156 -0.01935 D39 -3.06829 -0.00040 -0.00279 -0.00507 -0.00787 -3.07615 D40 3.08216 -0.00004 -0.00038 0.00098 0.00062 3.08277 D41 0.01271 -0.00013 -0.00202 -0.00030 -0.00232 0.01039 D42 -0.00871 0.00012 -0.00307 0.00329 0.00022 -0.00849 D43 -3.07816 0.00003 -0.00472 0.00201 -0.00271 -3.08087 D44 0.02844 0.00006 0.00298 -0.00102 0.00197 0.03040 D45 -3.10429 -0.00002 0.00154 -0.00121 0.00034 -3.10396 D46 3.07914 0.00037 0.00575 0.00270 0.00844 3.08758 D47 -0.05359 0.00029 0.00431 0.00251 0.00681 -0.04678 D48 -0.01268 0.00001 -0.00273 0.00174 -0.00100 -0.01368 D49 3.12735 -0.00005 -0.00251 0.00068 -0.00182 3.12553 D50 3.12005 0.00008 -0.00129 0.00192 0.00063 3.12068 D51 -0.02310 0.00002 -0.00106 0.00087 -0.00020 -0.02329 D52 -0.01375 0.00000 -0.00046 0.00012 -0.00034 -0.01409 D53 3.11762 0.00000 0.00089 0.00007 0.00096 3.11858 D54 3.12940 0.00006 -0.00068 0.00117 0.00049 3.12989 D55 -0.02242 0.00006 0.00066 0.00113 0.00179 -0.02063 D56 0.02429 -0.00006 0.00337 -0.00265 0.00072 0.02501 D57 3.09364 0.00005 0.00498 -0.00125 0.00373 3.09737 D58 -3.10709 -0.00006 0.00203 -0.00262 -0.00058 -3.10768 D59 -0.03775 0.00004 0.00364 -0.00121 0.00243 -0.03532 D60 3.13613 0.00002 -0.00065 -0.00029 -0.00095 3.13518 D61 0.06003 -0.00003 -0.00134 -0.00076 -0.00210 0.05794 D62 -0.03195 -0.00004 0.00076 -0.00088 -0.00012 -0.03207 D63 -3.10804 -0.00009 0.00007 -0.00135 -0.00127 -3.10932 D64 3.11284 0.00004 0.00268 0.00033 0.00301 3.11585 D65 0.04151 -0.00003 0.00322 -0.00107 0.00215 0.04366 D66 -0.00259 0.00011 0.00132 0.00089 0.00221 -0.00037 D67 -3.07392 0.00004 0.00186 -0.00050 0.00136 -3.07257 D68 0.04110 -0.00004 -0.00186 0.00012 -0.00173 0.03937 D69 -3.09713 -0.00004 -0.00159 -0.00014 -0.00172 -3.09885 D70 3.11784 0.00001 -0.00120 0.00066 -0.00054 3.11730 D71 -0.02038 0.00001 -0.00093 0.00040 -0.00053 -0.02091 D72 -0.01562 0.00007 0.00087 0.00069 0.00156 -0.01406 D73 3.12205 0.00004 0.00008 0.00115 0.00123 3.12328 D74 3.12260 0.00007 0.00061 0.00094 0.00155 3.12415 D75 -0.02291 0.00004 -0.00018 0.00140 0.00122 -0.02169 D76 -0.01889 0.00000 0.00121 -0.00067 0.00054 -0.01835 D77 3.11513 0.00003 -0.00056 0.00130 0.00073 3.11586 D78 3.12664 0.00003 0.00200 -0.00113 0.00087 3.12751 D79 -0.02253 0.00006 0.00023 0.00084 0.00106 -0.02147 D80 0.02772 -0.00009 -0.00231 -0.00011 -0.00242 0.02530 D81 3.09862 -0.00002 -0.00287 0.00131 -0.00156 3.09706 D82 -3.10632 -0.00011 -0.00054 -0.00208 -0.00262 -3.10894 D83 -0.03542 -0.00004 -0.00110 -0.00066 -0.00175 -0.03717 Item Value Threshold Converged? Maximum Force 0.001888 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.355600 0.001800 NO RMS Displacement 0.056506 0.001200 NO Predicted change in Energy=-1.243977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459818 -1.299566 0.898663 2 6 0 0.883003 -0.645327 2.184076 3 6 0 1.242842 0.827435 2.163748 4 6 0 1.245077 1.397541 3.589544 5 6 0 1.954758 0.567515 4.617721 6 6 0 1.304406 0.277090 5.868975 7 6 0 -0.096176 0.082729 5.951238 8 6 0 -0.702523 -0.157410 7.165837 9 6 0 0.059331 -0.175205 8.337296 10 6 0 1.434729 0.032551 8.285569 11 6 0 2.056807 0.241591 7.067789 12 1 0 3.118057 0.443112 7.037738 13 1 0 2.017941 0.039163 9.197418 14 1 0 -0.424182 -0.349524 9.290841 15 1 0 -1.768593 -0.339012 7.211655 16 1 0 -0.687048 0.044145 5.047355 17 6 0 3.348159 0.231583 4.424621 18 6 0 4.213678 1.078919 3.695807 19 6 0 5.543968 0.745998 3.527545 20 6 0 6.033413 -0.457432 4.038342 21 6 0 5.190144 -1.320249 4.733575 22 6 0 3.865484 -0.976781 4.939933 23 1 0 3.201271 -1.665309 5.443624 24 1 0 5.566529 -2.263664 5.107896 25 1 0 7.073117 -0.722009 3.889166 26 1 0 6.207360 1.420859 3.001797 27 1 0 3.854968 2.025462 3.313887 28 1 0 1.727637 2.382392 3.579178 29 1 0 0.222623 1.585450 3.912193 30 1 0 2.224854 0.907757 1.685726 31 1 0 0.558615 1.393253 1.526224 32 8 0 0.964219 -1.251713 3.234488 33 1 0 0.397426 -2.378122 1.027636 34 1 0 -0.523513 -0.915361 0.609176 35 1 0 1.153023 -1.053985 0.091431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503130 0.000000 3 C 2.595709 1.516221 0.000000 4 C 3.889969 2.505943 1.535552 0.000000 5 C 4.421790 2.922717 2.568339 1.499912 0.000000 6 C 5.282346 3.821900 3.746382 2.540617 1.439771 7 C 5.267674 3.959845 4.085663 3.017497 2.493916 8 C 6.475572 5.250705 5.456672 4.359001 3.752273 9 C 7.533780 6.225879 6.365429 5.140104 4.240226 10 C 7.569106 6.163776 6.176193 4.894059 3.742957 11 C 6.556192 5.100499 5.005534 3.754106 2.473757 12 H 6.913133 5.453274 5.236403 4.038444 2.687978 13 H 8.549227 7.137477 7.120019 5.821577 4.610507 14 H 8.491919 7.232036 7.413479 6.192209 5.323380 15 H 6.763309 5.692219 5.992555 5.021704 4.627486 16 H 4.509159 3.337485 3.557136 2.773086 2.727204 17 C 4.808255 3.444708 3.146260 2.545538 1.446273 18 C 5.250969 4.043730 3.352061 2.987541 2.492826 19 C 6.078153 5.046314 4.512899 4.348427 3.755366 20 C 6.452266 5.477256 5.302317 5.154659 4.245189 21 C 6.089578 5.050439 5.176655 4.925317 3.747640 22 C 5.294773 4.074286 4.223820 3.785167 2.477811 23 H 5.320338 4.127878 4.561447 4.079871 2.687269 24 H 6.687722 5.753534 6.075951 5.863852 4.615273 25 H 7.280962 6.421115 6.274548 6.208728 5.328345 26 H 6.697621 5.769451 5.069607 4.997023 4.628610 27 H 5.330682 4.152368 3.095366 2.698481 2.726974 28 H 4.727509 3.439011 2.157859 1.096769 2.103314 29 H 4.178630 2.898079 2.161596 1.088497 2.129378 30 H 2.933785 2.112105 1.095128 2.196446 2.964003 31 H 2.766743 2.166519 1.093047 2.174521 3.491190 32 O 2.390144 1.215593 2.355202 2.687656 2.490802 33 H 1.088029 2.139092 3.504436 4.640853 4.898037 34 H 1.094694 2.128736 2.928147 4.166536 4.940565 35 H 1.092001 2.149202 2.800411 4.272616 4.874355 6 7 8 9 10 6 C 0.000000 7 C 1.416394 0.000000 8 C 2.428663 1.378613 0.000000 9 C 2.801319 2.404991 1.397517 0.000000 10 C 2.432429 2.792004 2.420275 1.391962 0.000000 11 C 1.415812 2.430485 2.789752 2.403181 1.383354 12 H 2.164001 3.411986 3.869608 3.380380 2.135237 13 H 3.412371 3.874154 3.401012 2.149864 1.082427 14 H 3.884563 3.383397 2.151749 1.083246 2.147581 15 H 3.409647 2.136234 1.082397 2.152953 3.398915 16 H 2.166844 1.080566 2.128104 3.380666 3.871447 17 C 2.503029 3.770432 4.906486 5.127464 4.313670 18 C 3.718797 4.965300 6.143179 6.354120 5.466567 19 C 4.865805 6.174580 7.285051 7.352793 6.327215 20 C 5.123890 6.443820 7.432636 7.365481 6.279086 21 C 4.351964 5.603234 6.480094 6.373631 5.343208 22 C 2.999072 4.223748 5.147106 5.164436 4.256830 23 H 2.748078 3.766492 4.525415 4.523884 3.752339 24 H 5.019997 6.187327 6.926214 6.717136 5.695786 25 H 6.180280 7.503232 8.456708 8.323343 7.189515 26 H 5.793779 7.086915 8.220501 8.295374 7.254216 27 H 4.011314 5.132384 6.353988 6.669665 5.877658 28 H 3.139202 3.773779 5.021991 5.653692 5.268554 29 H 2.590570 2.552941 3.805214 4.765302 4.796573 30 H 4.329496 4.925693 6.303629 7.078537 6.704343 31 H 4.545493 4.661221 5.983332 7.007143 6.950384 32 O 3.064880 3.207165 4.408065 5.293047 5.232985 33 H 5.595652 5.526417 6.619589 7.641876 7.717832 34 H 5.694622 5.451278 6.602753 7.785331 7.978738 35 H 5.930825 6.098356 7.368454 8.364370 8.270659 11 12 13 14 15 11 C 0.000000 12 H 1.080632 0.000000 13 H 2.139581 2.457162 0.000000 14 H 3.383295 4.272260 2.474626 0.000000 15 H 3.871884 4.951900 4.292332 2.475997 0.000000 16 H 3.413192 4.312728 4.953788 4.269806 2.449641 17 C 2.941773 2.631743 4.958437 6.184524 5.854425 18 C 4.089434 3.573953 6.014156 7.406389 7.082322 19 C 4.994802 4.277645 6.714160 8.368666 8.259750 20 C 5.047730 4.278628 6.556424 8.324718 8.423494 21 C 4.207814 3.565411 5.642408 7.296002 7.451693 22 C 3.046886 2.641122 4.750972 6.142075 6.108215 23 H 2.753902 2.644534 4.289110 5.447594 5.439168 24 H 4.736627 4.128673 5.883849 7.553118 7.869823 25 H 6.016272 5.187823 7.369648 9.248044 9.453118 26 H 5.928748 5.175771 7.605658 9.309333 9.188900 27 H 4.528505 4.112655 6.475800 7.725002 7.239321 28 H 4.106311 4.201870 6.094228 6.687061 5.729271 29 H 3.889469 4.411066 5.792044 5.752594 4.307546 30 H 5.425737 5.445892 7.564575 8.150824 6.930942 31 H 5.854900 6.150634 7.925302 8.018257 6.382850 32 O 4.256513 4.687874 6.191383 6.278616 4.911125 33 H 6.789689 7.175132 8.672639 8.548146 6.862340 34 H 7.050551 7.512183 9.007109 8.700652 6.743526 35 H 7.152965 7.372505 9.212060 9.360180 7.729464 16 17 18 19 20 16 H 0.000000 17 C 4.087277 0.000000 18 C 5.187924 1.413602 0.000000 19 C 6.451976 2.427127 1.381601 0.000000 20 C 6.814271 2.799025 2.406064 1.395964 0.000000 21 C 6.041641 2.428280 2.790423 2.418487 1.392446 22 C 4.666838 1.411848 2.427961 2.789287 2.404685 23 H 4.265945 2.158272 3.407435 3.869624 3.384496 24 H 6.666100 3.407974 3.872604 3.399425 2.150442 25 H 7.883436 3.882185 3.384837 2.150375 1.083161 26 H 7.322057 3.407908 2.138537 1.082560 2.152361 27 H 5.249804 2.169928 1.081887 2.129648 3.381601 28 H 3.667921 2.822560 2.809456 4.152690 5.178334 29 H 2.119367 3.444491 4.028885 5.400865 6.160728 30 H 4.530514 3.036540 2.832868 3.799339 4.680135 31 H 3.971163 4.187092 4.262087 5.410912 6.301523 32 O 2.773522 3.049550 4.025375 5.005081 5.193630 33 H 4.816805 5.201624 5.799486 6.518939 6.672162 34 H 4.543659 5.555443 5.995450 6.934791 7.413647 35 H 5.399346 5.024723 5.187332 5.858943 6.304933 21 22 23 24 25 21 C 0.000000 22 C 1.383936 0.000000 23 H 2.139825 1.081181 0.000000 24 H 1.082503 2.139587 2.462761 0.000000 25 H 2.148605 3.384956 4.277539 2.476249 0.000000 26 H 3.398155 3.871619 4.952123 4.292089 2.475650 27 H 3.871950 3.414323 4.311019 4.954242 4.270366 28 H 5.199148 4.207860 4.693786 6.217709 6.189310 29 H 5.813263 4.570745 4.667446 6.693483 7.228704 30 H 4.800661 4.102806 4.657881 5.738985 5.569285 31 H 6.253100 5.310918 5.628894 7.161049 7.245451 32 O 4.484462 3.376606 3.171079 5.070992 6.166670 33 H 6.150059 5.412693 5.279261 6.586444 7.449557 34 H 7.058363 6.166241 6.148847 7.690580 8.276745 35 H 6.157820 5.556202 5.763245 6.790234 7.041343 26 27 28 29 30 26 H 0.000000 27 H 2.448815 0.000000 28 H 4.617991 2.173319 0.000000 29 H 6.055823 3.707493 1.735246 0.000000 30 H 4.225597 2.560751 2.450905 3.070074 0.000000 31 H 5.838356 3.802811 2.561177 2.417164 1.742843 32 O 5.889594 4.370653 3.729388 3.009775 2.941288 33 H 7.216986 6.047569 5.562581 4.905215 3.817011 34 H 7.515797 5.927478 4.976320 4.209597 3.469329 35 H 6.335724 5.212266 4.929831 4.736083 2.745728 31 32 33 34 35 31 H 0.000000 32 O 3.174669 0.000000 33 H 3.807602 2.541701 0.000000 34 H 2.709553 3.036238 1.778456 0.000000 35 H 2.898434 3.154924 1.789062 1.760127 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -1.963638 -3.625505 -1.057546 2 6 0 -1.186287 -2.483114 -0.465883 3 6 0 -1.389974 -2.149364 0.999057 4 6 0 -0.247193 -1.259541 1.509141 5 6 0 0.120550 -0.106475 0.623173 6 6 0 1.503052 0.124044 0.293793 7 6 0 2.415155 -0.946173 0.123865 8 6 0 3.742879 -0.700881 -0.154625 9 6 0 4.209825 0.613788 -0.236223 10 6 0 3.337551 1.683075 -0.053688 11 6 0 1.997088 1.447072 0.193557 12 1 0 1.332745 2.279798 0.375162 13 1 0 3.707405 2.699450 -0.096568 14 1 0 5.257030 0.800995 -0.440517 15 1 0 4.423090 -1.527057 -0.316894 16 1 0 2.055606 -1.965110 0.134626 17 6 0 -0.886383 0.869094 0.268128 18 6 0 -1.973028 1.149088 1.127824 19 6 0 -2.921834 2.089729 0.775999 20 6 0 -2.838981 2.738845 -0.457086 21 6 0 -1.792843 2.455519 -1.331288 22 6 0 -0.816986 1.542884 -0.970624 23 1 0 -0.028042 1.292717 -1.666281 24 1 0 -1.744184 2.942746 -2.296718 25 1 0 -3.594652 3.463120 -0.735697 26 1 0 -3.728081 2.325308 1.458937 27 1 0 -2.038392 0.671416 2.096347 28 1 0 -0.527817 -0.842294 2.483850 29 1 0 0.634124 -1.868055 1.703603 30 1 0 -2.364435 -1.656200 1.079810 31 1 0 -1.468566 -3.056128 1.604329 32 8 0 -0.414365 -1.806437 -1.116968 33 1 0 -1.846075 -3.641024 -2.139095 34 1 0 -1.587999 -4.566147 -0.642281 35 1 0 -3.020556 -3.554552 -0.792298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5087345 0.3737315 0.2533031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1248.0037836486 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.10D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 8.83D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999932 -0.000505 0.001109 -0.011588 Ang= -1.34 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) = -733.234287036 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.000365608 -0.001101435 0.001761004 2 6 -0.000607018 -0.000816112 -0.001352475 3 6 0.001224326 0.001423404 -0.000403477 4 6 -0.001567961 0.000908963 -0.000107495 5 6 -0.000233080 -0.001546684 0.000183289 6 6 -0.000637014 0.000115245 0.000589475 7 6 0.000816646 -0.000070731 -0.000344419 8 6 0.000113351 -0.000048231 0.000392801 9 6 -0.000049328 0.000001206 0.000118952 10 6 -0.000179613 -0.000057855 0.000383805 11 6 -0.000098089 0.000143718 -0.000369296 12 1 0.000145667 -0.000044569 0.000177799 13 1 0.000067951 -0.000003707 -0.000038698 14 1 -0.000032636 0.000046862 -0.000008661 15 1 -0.000022330 -0.000038155 -0.000092099 16 1 -0.000194776 0.000520028 -0.000005228 17 6 0.000770715 0.001553496 -0.000969916 18 6 -0.000709265 -0.000769941 0.000637159 19 6 0.000493974 -0.000288347 0.000001991 20 6 0.000214997 0.000317242 -0.000193536 21 6 -0.000167127 -0.000113716 0.000062286 22 6 0.000138178 -0.000147817 -0.000021336 23 1 -0.000102307 -0.000134621 0.000097755 24 1 0.000006040 0.000020327 0.000076183 25 1 -0.000007668 0.000014205 -0.000003839 26 1 -0.000039505 0.000014661 -0.000049590 27 1 -0.000003704 0.000205363 -0.000135899 28 1 0.000396431 0.000055137 -0.000032154 29 1 0.000264710 -0.000139215 0.000190725 30 1 0.000078783 -0.000088209 0.000169158 31 1 -0.000086807 -0.000567678 0.000320229 32 8 -0.000174343 -0.000387299 -0.000222269 33 1 0.000180527 0.000168053 -0.000149667 34 1 0.000310338 0.000335997 -0.000347136 35 1 0.000055545 0.000520418 -0.000315421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761004 RMS 0.000508846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586528 RMS 0.000304059 Search for a local minimum. Step number 44 out of a maximum of 189 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 32 35 43 44 DE= -1.33D-04 DEPred=-1.24D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 2.3320D+00 1.2059D+00 Trust test= 1.07D+00 RLast= 4.02D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 -1 1 -1 0 -1 -1 1 1 1 0 0 -1 -1 ITU= 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 0 ITU= -1 0 1 0 Eigenvalues --- 0.00083 0.00244 0.00694 0.01036 0.01493 Eigenvalues --- 0.01576 0.01662 0.01828 0.01914 0.02014 Eigenvalues --- 0.02050 0.02111 0.02145 0.02191 0.02206 Eigenvalues --- 0.02210 0.02238 0.02243 0.02252 0.02288 Eigenvalues --- 0.02293 0.02299 0.02539 0.02876 0.03795 Eigenvalues --- 0.03970 0.04290 0.04986 0.05361 0.05858 Eigenvalues --- 0.06816 0.07536 0.09097 0.09795 0.12900 Eigenvalues --- 0.14117 0.15446 0.15861 0.15952 0.15973 Eigenvalues --- 0.15988 0.15999 0.16001 0.16008 0.16018 Eigenvalues --- 0.16053 0.16093 0.16135 0.16337 0.21054 Eigenvalues --- 0.21795 0.21961 0.22038 0.22563 0.22847 Eigenvalues --- 0.23016 0.23594 0.24714 0.24961 0.26213 Eigenvalues --- 0.26488 0.28860 0.29490 0.30331 0.30897 Eigenvalues --- 0.31311 0.33298 0.34257 0.34353 0.34402 Eigenvalues --- 0.34436 0.34681 0.35095 0.35312 0.35553 Eigenvalues --- 0.35579 0.35600 0.35607 0.35664 0.35678 Eigenvalues --- 0.35697 0.36598 0.37494 0.38863 0.39994 Eigenvalues --- 0.40170 0.40647 0.43299 0.44844 0.45125 Eigenvalues --- 0.45421 0.45777 0.47576 0.47606 0.48891 Eigenvalues --- 0.49531 0.56492 1.00000 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 RFO step: Lambda=-9.57584490D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08364 0.19649 -1.14389 1.41101 -0.54726 Iteration 1 RMS(Cart)= 0.02392395 RMS(Int)= 0.00018642 Iteration 2 RMS(Cart)= 0.00026441 RMS(Int)= 0.00003897 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84050 -0.00083 -0.00115 -0.00139 -0.00254 2.83796 R2 2.05608 -0.00020 -0.00056 0.00000 -0.00056 2.05552 R3 2.06867 -0.00007 -0.00094 0.00042 -0.00052 2.06815 R4 2.06358 0.00039 0.00165 -0.00003 0.00162 2.06520 R5 2.86524 0.00137 0.00233 0.00165 0.00398 2.86923 R6 2.29714 -0.00001 -0.00006 0.00001 -0.00006 2.29708 R7 2.90177 0.00069 0.00005 0.00107 0.00112 2.90289 R8 2.06949 -0.00001 -0.00066 0.00013 -0.00054 2.06895 R9 2.06556 -0.00043 -0.00046 -0.00029 -0.00075 2.06481 R10 2.83442 0.00065 -0.00043 0.00206 0.00164 2.83606 R11 2.07259 0.00022 0.00069 0.00010 0.00079 2.07338 R12 2.05696 -0.00022 -0.00048 -0.00072 -0.00120 2.05576 R13 2.72077 0.00062 -0.00106 0.00108 0.00002 2.72079 R14 2.73306 0.00048 0.00013 0.00166 0.00178 2.73484 R15 2.67660 -0.00060 -0.00002 -0.00075 -0.00076 2.67583 R16 2.67550 0.00018 0.00078 0.00024 0.00102 2.67652 R17 2.60520 0.00037 0.00005 0.00045 0.00050 2.60570 R18 2.04197 0.00009 -0.00015 0.00033 0.00017 2.04215 R19 2.64092 -0.00003 -0.00025 0.00004 -0.00022 2.64071 R20 2.04543 0.00002 0.00005 -0.00000 0.00005 2.04549 R21 2.63043 -0.00008 0.00031 -0.00009 0.00022 2.63064 R22 2.04704 -0.00000 0.00000 -0.00001 -0.00001 2.04703 R23 2.61416 0.00036 -0.00009 0.00038 0.00029 2.61445 R24 2.04549 0.00000 -0.00000 -0.00002 -0.00002 2.04547 R25 2.04210 0.00013 0.00044 -0.00036 0.00008 2.04218 R26 2.67132 -0.00071 -0.00127 -0.00088 -0.00215 2.66917 R27 2.66801 0.00032 0.00057 0.00028 0.00085 2.66885 R28 2.61085 0.00045 0.00032 0.00080 0.00111 2.61196 R29 2.04447 0.00023 0.00043 0.00015 0.00058 2.04505 R30 2.63799 -0.00025 -0.00009 -0.00058 -0.00067 2.63732 R31 2.04574 0.00001 0.00001 0.00002 0.00002 2.04576 R32 2.63134 0.00024 0.00023 0.00035 0.00057 2.63192 R33 2.04688 -0.00001 -0.00003 -0.00002 -0.00006 2.04682 R34 2.61526 0.00005 0.00003 0.00004 0.00007 2.61533 R35 2.04563 0.00001 0.00003 -0.00002 0.00001 2.04565 R36 2.04314 0.00019 0.00061 -0.00010 0.00051 2.04364 A1 1.92435 0.00031 0.00055 0.00239 0.00316 1.92751 A2 1.90316 0.00010 0.00502 -0.00175 0.00333 1.90649 A3 1.93430 -0.00036 -0.00529 0.00001 -0.00523 1.92907 A4 1.90472 0.00019 0.00500 -0.00076 0.00447 1.90919 A5 1.92513 0.00011 -0.00197 0.00098 -0.00079 1.92434 A6 1.87110 -0.00036 -0.00387 -0.00102 -0.00501 1.86609 A7 2.06932 -0.00001 0.00014 -0.00026 -0.00011 2.06921 A8 2.14200 -0.00054 -0.00035 -0.00123 -0.00157 2.14042 A9 2.07176 0.00055 0.00013 0.00152 0.00166 2.07342 A10 1.92679 0.00159 0.00034 0.00265 0.00302 1.92981 A11 1.86493 -0.00039 0.00008 0.00255 0.00266 1.86758 A12 1.94129 -0.00086 -0.00103 -0.00675 -0.00780 1.93349 A13 1.95710 -0.00053 -0.00042 0.00105 0.00069 1.95779 A14 1.92867 -0.00027 -0.00077 -0.00070 -0.00148 1.92720 A15 1.84291 0.00038 0.00175 0.00108 0.00281 1.84572 A16 2.01721 -0.00003 -0.00114 -0.00077 -0.00190 2.01530 A17 1.90207 -0.00037 -0.00120 -0.00122 -0.00243 1.89964 A18 1.91554 0.00054 0.00112 0.00240 0.00354 1.91908 A19 1.87048 -0.00011 -0.00054 -0.00227 -0.00283 1.86765 A20 1.91429 -0.00014 0.00072 0.00052 0.00126 1.91556 A21 1.83493 0.00010 0.00114 0.00141 0.00255 1.83748 A22 2.08707 0.00025 0.00157 -0.00073 0.00086 2.08793 A23 2.08617 -0.00091 -0.00168 -0.00267 -0.00431 2.08187 A24 2.09945 0.00061 0.00026 0.00244 0.00273 2.10218 A25 2.12330 -0.00006 0.00061 -0.00134 -0.00073 2.12256 A26 2.09541 0.00014 -0.00004 0.00173 0.00168 2.09709 A27 2.06335 -0.00009 -0.00064 -0.00039 -0.00102 2.06233 A28 2.10596 0.00002 0.00040 0.00010 0.00050 2.10646 A29 2.09097 0.00006 0.00021 0.00091 0.00111 2.09208 A30 2.08317 -0.00007 -0.00044 -0.00061 -0.00106 2.08211 A31 2.09551 0.00019 0.00012 0.00040 0.00053 2.09604 A32 2.09406 -0.00019 -0.00023 -0.00066 -0.00089 2.09317 A33 2.09359 -0.00000 0.00011 0.00026 0.00037 2.09396 A34 2.10089 -0.00018 -0.00016 -0.00044 -0.00060 2.10029 A35 2.09047 0.00006 -0.00020 0.00022 0.00002 2.09049 A36 2.09183 0.00012 0.00036 0.00022 0.00057 2.09240 A37 2.09394 -0.00007 0.00001 -0.00008 -0.00006 2.09388 A38 2.09670 0.00011 0.00034 0.00031 0.00065 2.09735 A39 2.09251 -0.00004 -0.00036 -0.00024 -0.00060 2.09191 A40 2.10621 0.00013 0.00027 0.00042 0.00070 2.10691 A41 2.08711 0.00013 0.00048 0.00082 0.00131 2.08842 A42 2.08781 -0.00025 -0.00078 -0.00114 -0.00192 2.08588 A43 2.11707 0.00028 0.00124 0.00086 0.00210 2.11917 A44 2.09796 -0.00017 -0.00135 -0.00012 -0.00147 2.09650 A45 2.06787 -0.00011 0.00011 -0.00077 -0.00066 2.06721 A46 2.10353 0.00019 -0.00002 0.00066 0.00064 2.10417 A47 2.09836 -0.00001 0.00050 0.00028 0.00079 2.09914 A48 2.07953 -0.00018 -0.00051 -0.00091 -0.00141 2.07812 A49 2.09528 0.00002 0.00022 0.00011 0.00033 2.09561 A50 2.09321 -0.00006 -0.00050 -0.00027 -0.00078 2.09243 A51 2.09470 0.00004 0.00028 0.00016 0.00044 2.09514 A52 2.09965 -0.00015 -0.00016 -0.00063 -0.00078 2.09886 A53 2.09062 0.00006 0.00006 0.00029 0.00035 2.09097 A54 2.09291 0.00009 0.00010 0.00034 0.00043 2.09334 A55 2.09477 0.00002 -0.00021 0.00034 0.00012 2.09490 A56 2.09683 0.00001 0.00027 -0.00012 0.00015 2.09698 A57 2.09156 -0.00003 -0.00005 -0.00021 -0.00026 2.09129 A58 2.10448 0.00003 0.00005 0.00032 0.00037 2.10485 A59 2.08286 0.00001 0.00008 0.00004 0.00012 2.08298 A60 2.09375 -0.00004 -0.00023 -0.00014 -0.00037 2.09338 D1 2.97481 -0.00018 0.01546 0.00146 0.01692 2.99173 D2 -0.15059 -0.00013 0.01878 0.00001 0.01880 -0.13179 D3 -1.21747 0.00030 0.02573 0.00089 0.02647 -1.19100 D4 1.94031 0.00036 0.02904 -0.00056 0.02835 1.96867 D5 0.83822 -0.00028 0.02060 -0.00142 0.01931 0.85753 D6 -2.28718 -0.00023 0.02392 -0.00287 0.02119 -2.26599 D7 2.85395 0.00013 0.01674 -0.00055 0.01621 2.87016 D8 -1.29672 0.00017 0.01667 0.00391 0.02054 -1.27618 D9 0.70634 -0.00004 0.01821 0.00318 0.02139 0.72773 D10 -0.30317 0.00006 0.01351 0.00082 0.01437 -0.28880 D11 1.82934 0.00011 0.01345 0.00528 0.01870 1.84805 D12 -2.45078 -0.00011 0.01498 0.00455 0.01955 -2.43123 D13 0.80680 0.00039 -0.00602 0.00740 0.00137 0.80817 D14 2.91364 -0.00005 -0.00841 0.00299 -0.00543 2.90821 D15 -1.36878 0.00016 -0.00711 0.00530 -0.00181 -1.37058 D16 -1.27053 0.00017 -0.00620 0.00173 -0.00448 -1.27500 D17 0.83631 -0.00028 -0.00860 -0.00269 -0.01128 0.82503 D18 2.83708 -0.00007 -0.00729 -0.00037 -0.00766 2.82942 D19 2.96174 0.00021 -0.00763 0.00016 -0.00747 2.95427 D20 -1.21461 -0.00024 -0.01003 -0.00425 -0.01427 -1.22888 D21 0.78616 -0.00003 -0.00872 -0.00194 -0.01066 0.77551 D22 -2.29255 -0.00082 -0.01284 -0.00323 -0.01607 -2.30861 D23 1.00372 -0.00053 -0.01479 0.00358 -0.01120 0.99253 D24 1.86678 -0.00024 -0.01014 0.00055 -0.00959 1.85719 D25 -1.12014 0.00004 -0.01209 0.00737 -0.00471 -1.12486 D26 -0.11632 -0.00023 -0.01153 -0.00016 -0.01171 -0.12803 D27 -3.10324 0.00006 -0.01348 0.00665 -0.00684 -3.11008 D28 0.59949 -0.00021 -0.01005 -0.00113 -0.01113 0.58836 D29 -2.49000 -0.00009 -0.00845 -0.00108 -0.00950 -2.49949 D30 -2.69797 -0.00064 -0.00820 -0.00846 -0.01669 -2.71466 D31 0.49573 -0.00052 -0.00660 -0.00841 -0.01506 0.48067 D32 0.50277 -0.00027 0.00561 -0.00401 0.00164 0.50441 D33 -2.61272 -0.00026 0.00540 -0.00283 0.00261 -2.61011 D34 -2.48303 0.00006 0.00362 0.00315 0.00673 -2.47631 D35 0.68466 0.00007 0.00341 0.00432 0.00769 0.69235 D36 -3.10976 0.00004 0.00130 -0.00076 0.00053 -3.10923 D37 0.11662 -0.00019 -0.00090 -0.00632 -0.00723 0.10939 D38 -0.01935 -0.00008 -0.00024 -0.00074 -0.00099 -0.02034 D39 -3.07615 -0.00030 -0.00244 -0.00630 -0.00875 -3.08490 D40 3.08277 -0.00003 -0.00045 0.00139 0.00093 3.08370 D41 0.01039 -0.00008 -0.00004 -0.00033 -0.00038 0.01001 D42 -0.00849 0.00009 0.00103 0.00147 0.00250 -0.00599 D43 -3.08087 0.00004 0.00144 -0.00025 0.00119 -3.07968 D44 0.03040 0.00003 -0.00062 -0.00022 -0.00084 0.02957 D45 -3.10396 -0.00003 -0.00076 -0.00095 -0.00171 -3.10566 D46 3.08758 0.00026 0.00161 0.00538 0.00698 3.09456 D47 -0.04678 0.00021 0.00147 0.00465 0.00612 -0.04067 D48 -0.01368 0.00002 0.00073 0.00052 0.00125 -0.01243 D49 3.12553 -0.00003 0.00007 -0.00036 -0.00029 3.12524 D50 3.12068 0.00007 0.00087 0.00124 0.00211 3.12279 D51 -0.02329 0.00002 0.00020 0.00037 0.00057 -0.02272 D52 -0.01409 -0.00001 0.00005 0.00021 0.00026 -0.01382 D53 3.11858 -0.00001 -0.00062 0.00015 -0.00047 3.11811 D54 3.12989 0.00004 0.00072 0.00109 0.00181 3.13170 D55 -0.02063 0.00004 0.00005 0.00102 0.00107 -0.01956 D56 0.02501 -0.00004 -0.00094 -0.00121 -0.00215 0.02287 D57 3.09737 0.00002 -0.00130 0.00059 -0.00072 3.09665 D58 -3.10768 -0.00004 -0.00027 -0.00115 -0.00142 -3.10909 D59 -0.03532 0.00003 -0.00064 0.00065 0.00001 -0.03531 D60 3.13518 0.00001 0.00062 -0.00031 0.00030 3.13549 D61 0.05794 -0.00002 0.00104 -0.00089 0.00015 0.05808 D62 -0.03207 0.00000 0.00080 -0.00146 -0.00066 -0.03273 D63 -3.10932 -0.00003 0.00122 -0.00204 -0.00082 -3.11014 D64 3.11585 0.00004 -0.00110 0.00191 0.00081 3.11666 D65 0.04366 -0.00001 0.00062 -0.00178 -0.00116 0.04250 D66 -0.00037 0.00004 -0.00132 0.00303 0.00171 0.00133 D67 -3.07257 -0.00001 0.00040 -0.00066 -0.00026 -3.07282 D68 0.03937 -0.00004 -0.00012 -0.00058 -0.00070 0.03867 D69 -3.09885 -0.00003 -0.00012 -0.00048 -0.00060 -3.09945 D70 3.11730 0.00000 -0.00050 0.00003 -0.00046 3.11684 D71 -0.02091 0.00001 -0.00050 0.00014 -0.00036 -0.02128 D72 -0.01406 0.00004 -0.00005 0.00115 0.00110 -0.01296 D73 3.12328 0.00003 0.00041 0.00068 0.00109 3.12437 D74 3.12415 0.00003 -0.00005 0.00105 0.00099 3.12515 D75 -0.02169 0.00002 0.00041 0.00058 0.00099 -0.02070 D76 -0.01835 0.00001 -0.00047 0.00043 -0.00004 -0.01839 D77 3.11586 0.00003 0.00036 0.00098 0.00134 3.11721 D78 3.12751 0.00002 -0.00093 0.00089 -0.00004 3.12747 D79 -0.02147 0.00003 -0.00010 0.00145 0.00135 -0.02012 D80 0.02530 -0.00004 0.00117 -0.00253 -0.00136 0.02394 D81 3.09706 0.00000 -0.00055 0.00119 0.00064 3.09770 D82 -3.10894 -0.00006 0.00034 -0.00308 -0.00274 -3.11167 D83 -0.03717 -0.00001 -0.00138 0.00064 -0.00074 -0.03792 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.135598 0.001800 NO RMS Displacement 0.023920 0.001200 NO Predicted change in Energy=-4.403181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501379 -1.305230 0.882013 2 6 0 0.890846 -0.651506 2.176741 3 6 0 1.240789 0.825915 2.167387 4 6 0 1.231017 1.391943 3.595412 5 6 0 1.943144 0.562199 4.623388 6 6 0 1.298639 0.277015 5.878875 7 6 0 -0.103312 0.100354 5.970262 8 6 0 -0.705157 -0.134495 7.188429 9 6 0 0.063218 -0.165489 8.355206 10 6 0 1.440853 0.025288 8.295152 11 6 0 2.057559 0.230600 7.073838 12 1 0 3.121044 0.419498 7.039556 13 1 0 2.030503 0.022407 9.202858 14 1 0 -0.417000 -0.335289 9.311226 15 1 0 -1.773480 -0.300889 7.239846 16 1 0 -0.702652 0.078088 5.071307 17 6 0 3.337086 0.229137 4.422320 18 6 0 4.198772 1.077052 3.691843 19 6 0 5.529017 0.745029 3.516747 20 6 0 6.021945 -0.458297 4.023457 21 6 0 5.181572 -1.322870 4.720621 22 6 0 3.857401 -0.980677 4.932420 23 1 0 3.195845 -1.670650 5.438202 24 1 0 5.560098 -2.266076 5.093323 25 1 0 7.061307 -0.721576 3.869889 26 1 0 6.188858 1.421521 2.988609 27 1 0 3.839047 2.024611 3.312535 28 1 0 1.712478 2.377828 3.589095 29 1 0 0.207459 1.574801 3.915308 30 1 0 2.222890 0.919340 1.692592 31 1 0 0.549522 1.384022 1.531344 32 8 0 0.954481 -1.261713 3.226118 33 1 0 0.426470 -2.383024 1.008158 34 1 0 -0.465191 -0.909676 0.554861 35 1 0 1.224778 -1.065318 0.098768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501786 0.000000 3 C 2.596285 1.518329 0.000000 4 C 3.894824 2.510783 1.536144 0.000000 5 C 4.423106 2.926857 2.568032 1.500778 0.000000 6 C 5.301675 3.838521 3.752304 2.542016 1.439780 7 C 5.313341 3.993049 4.098158 3.014722 2.493061 8 C 6.526655 5.285030 5.469913 4.357586 3.752108 9 C 7.572292 6.252569 6.376414 5.142470 4.241476 10 C 7.589961 6.180251 6.183084 4.898911 3.744652 11 C 6.566518 5.110860 5.009468 3.759167 2.475430 12 H 6.910330 5.455988 5.238183 4.047219 2.691780 13 H 8.563719 7.149775 7.125104 5.827371 4.612000 14 H 8.534391 7.260257 7.425031 6.194338 5.324621 15 H 6.826838 5.732067 6.007107 5.017428 4.626453 16 H 4.573122 3.383794 3.573368 2.764699 2.726762 17 C 4.788454 3.435440 3.136133 2.543899 1.447216 18 C 5.219303 4.028128 3.337169 2.985971 2.494135 19 C 6.035108 5.025789 4.496244 4.347124 3.757202 20 C 6.408011 5.456727 5.287121 5.153601 4.247111 21 C 6.053050 5.033128 5.163917 4.923737 3.748380 22 C 5.270106 4.062335 4.213768 3.783492 2.477973 23 H 5.305896 4.121747 4.555580 4.078713 2.686782 24 H 6.651991 5.737177 6.064482 5.862234 4.615446 25 H 7.231923 6.398925 6.258727 6.207623 5.330237 26 H 6.649836 5.746781 5.050993 4.994924 4.630013 27 H 5.304272 4.140473 3.082074 2.698538 2.729732 28 H 4.728633 3.441902 2.156891 1.097185 2.102256 29 H 4.193072 2.906214 2.164216 1.087861 2.130573 30 H 2.927346 2.115727 1.094843 2.197246 2.965699 31 H 2.766953 2.162502 1.092650 2.173677 3.489743 32 O 2.387891 1.215563 2.358193 2.693463 2.501295 33 H 1.087733 2.139949 3.507736 4.646671 4.903521 34 H 1.094418 2.129785 2.919398 4.173670 4.951707 35 H 1.092857 2.144929 2.802892 4.273721 4.861794 6 7 8 9 10 6 C 0.000000 7 C 1.415990 0.000000 8 C 2.428882 1.378877 0.000000 9 C 2.802550 2.405487 1.397402 0.000000 10 C 2.433512 2.791988 2.419860 1.392077 0.000000 11 C 1.416351 2.429858 2.789091 2.403370 1.383506 12 H 2.165327 3.411997 3.868965 3.379859 2.134237 13 H 3.413108 3.874135 3.400938 2.150355 1.082416 14 H 3.885790 3.383818 2.151655 1.083243 2.148032 15 H 3.409417 2.135954 1.082425 2.153096 3.398823 16 H 2.167234 1.080659 2.127769 3.380811 3.871766 17 C 2.505816 3.774791 4.911549 5.132400 4.316953 18 C 3.719401 4.965185 6.143491 6.355602 5.468343 19 C 4.867729 6.177254 7.288329 7.356268 6.329634 20 C 5.127659 6.451428 7.441492 7.372667 6.282328 21 C 4.356415 5.614015 6.492757 6.383360 5.346755 22 C 3.004136 4.234736 5.159703 5.174535 4.261412 23 H 2.754448 3.782060 4.543224 4.537375 3.757441 24 H 5.024385 6.200261 6.941652 6.728153 5.698267 25 H 6.183975 7.511252 8.466128 8.330699 7.192375 26 H 5.794633 7.087111 8.221138 8.297134 7.256198 27 H 4.011717 5.129179 6.350912 6.669480 5.880060 28 H 3.134928 3.762173 5.011181 5.648393 5.268320 29 H 2.594324 2.548216 3.803666 4.770966 4.806795 30 H 4.334950 4.937653 6.315714 7.087416 6.708554 31 H 4.548370 4.666689 5.990218 7.014454 6.956272 32 O 3.085976 3.241061 4.441275 5.320113 5.252431 33 H 5.617861 5.574074 6.673245 7.683002 7.741396 34 H 5.732753 5.520659 6.683016 7.853561 8.026161 35 H 5.934387 6.131643 7.406373 8.386160 8.271445 11 12 13 14 15 11 C 0.000000 12 H 1.080675 0.000000 13 H 2.139346 2.454962 0.000000 14 H 3.383723 4.271762 2.475876 0.000000 15 H 3.871292 4.951307 4.292810 2.476254 0.000000 16 H 3.413526 4.314072 4.954084 4.269589 2.448031 17 C 2.944102 2.633027 4.960185 6.189761 5.859801 18 C 4.091352 3.577856 6.015393 7.407937 7.082008 19 C 4.996854 4.279542 6.715179 8.372466 8.263284 20 C 5.049333 4.275816 6.556591 8.332806 8.434369 21 C 4.208367 3.557960 5.641760 7.307050 7.467509 22 C 3.048326 2.634906 4.751881 6.153127 6.123165 23 H 2.754224 2.634131 4.289183 5.462248 5.460435 24 H 4.735357 4.116930 5.880772 7.566000 7.889923 25 H 6.017426 5.184062 7.369060 9.256481 9.465043 26 H 5.930853 5.179353 7.606992 9.311242 9.189044 27 H 4.532061 4.120995 6.478855 7.724465 7.234098 28 H 4.107688 4.210083 6.096186 6.681203 5.714491 29 H 3.899494 4.425452 5.804446 5.757979 4.300567 30 H 5.427661 5.444864 7.566081 8.160067 6.944923 31 H 5.858651 6.154951 7.930915 8.026005 6.389229 32 O 4.271853 4.697103 6.207109 6.306168 4.947218 33 H 6.803231 7.175835 8.689771 8.593346 6.928852 34 H 7.082483 7.528549 9.049039 8.775316 6.838952 35 H 7.143145 7.346770 9.204172 9.386040 7.782602 16 17 18 19 20 16 H 0.000000 17 C 4.094324 0.000000 18 C 5.188912 1.412466 0.000000 19 C 6.457180 2.427090 1.382190 0.000000 20 C 6.826852 2.800022 2.406497 1.395609 0.000000 21 C 6.058858 2.428958 2.789965 2.417899 1.392750 22 C 4.683413 1.412296 2.426895 2.788636 2.405067 23 H 4.288470 2.158971 3.406685 3.869261 3.384988 24 H 6.687125 3.408535 3.872191 3.399016 2.150810 25 H 7.896957 3.883150 3.385391 2.150244 1.083130 26 H 7.323616 3.407331 2.138607 1.082571 2.152320 27 H 5.244928 2.169635 1.082194 2.129561 3.381610 28 H 3.649468 2.819661 2.807887 4.151775 5.177237 29 H 2.098758 3.444189 4.028432 5.400588 6.160636 30 H 4.547771 3.028073 2.815312 3.780000 4.665151 31 H 3.975518 4.178758 4.251941 5.398657 6.289052 32 O 2.818844 3.054561 4.026431 5.003785 5.192343 33 H 4.882742 5.191490 5.779667 6.489508 6.641230 34 H 4.629293 5.541791 5.961568 6.887768 7.370064 35 H 5.454219 4.983027 5.132696 5.786744 6.227717 21 22 23 24 25 21 C 0.000000 22 C 1.383974 0.000000 23 H 2.139856 1.081450 0.000000 24 H 1.082510 2.139467 2.462350 0.000000 25 H 2.149117 3.385427 4.278100 2.477075 0.000000 26 H 3.397965 3.871001 4.951782 4.292264 2.476022 27 H 3.871783 3.414107 4.311279 4.954111 4.270263 28 H 5.197127 4.205327 4.691455 6.215523 6.188305 29 H 5.812643 4.570237 4.667184 6.692593 7.228460 30 H 4.790643 4.096117 4.656638 5.731387 5.553693 31 H 6.241365 5.301055 5.621173 7.149600 7.232266 32 O 4.483924 3.378964 3.175572 5.070198 6.164375 33 H 6.125136 5.397934 5.272779 6.561736 7.414241 34 H 7.029240 6.152469 6.150552 7.664305 8.226358 35 H 6.089669 5.504730 5.723730 6.721785 6.957340 26 27 28 29 30 26 H 0.000000 27 H 2.447500 0.000000 28 H 4.616609 2.173371 0.000000 29 H 6.054700 3.708652 1.736765 0.000000 30 H 4.202468 2.541220 2.446309 3.071166 0.000000 31 H 5.824700 3.795256 2.564070 2.415924 1.744159 32 O 5.886838 4.373570 3.735315 3.013111 2.952551 33 H 7.183443 6.031838 5.566036 4.915675 3.821149 34 H 7.458818 5.894173 4.975591 4.232929 3.444636 35 H 6.259203 5.168206 4.927016 4.750910 2.734112 31 32 33 34 35 31 H 0.000000 32 O 3.167991 0.000000 33 H 3.805194 2.540763 0.000000 34 H 2.691508 3.045491 1.780812 0.000000 35 H 2.916764 3.145147 1.789031 1.757339 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.065742 -3.567027 -1.059388 2 6 0 -1.240437 -2.459595 -0.469621 3 6 0 -1.418641 -2.125577 1.000752 4 6 0 -0.251016 -1.263370 1.503732 5 6 0 0.130474 -0.113486 0.617975 6 6 0 1.515379 0.102531 0.288821 7 6 0 2.418093 -0.977031 0.131718 8 6 0 3.748913 -0.746894 -0.146230 9 6 0 4.228719 0.562118 -0.241137 10 6 0 3.366000 1.641291 -0.070901 11 6 0 2.023064 1.420066 0.177434 12 1 0 1.367835 2.261962 0.349900 13 1 0 3.744633 2.653965 -0.123391 14 1 0 5.278208 0.736961 -0.444646 15 1 0 4.421358 -1.581618 -0.296887 16 1 0 2.051617 -1.993290 0.158867 17 6 0 -0.868523 0.874415 0.270856 18 6 0 -1.946465 1.166830 1.135492 19 6 0 -2.886685 2.118992 0.789334 20 6 0 -2.803157 2.768509 -0.443093 21 6 0 -1.765080 2.472790 -1.323263 22 6 0 -0.798722 1.547701 -0.968657 23 1 0 -0.016350 1.288988 -1.669011 24 1 0 -1.714607 2.961068 -2.288076 25 1 0 -3.551344 3.502361 -0.716677 26 1 0 -3.686342 2.362522 1.477230 27 1 0 -2.013317 0.689915 2.104629 28 1 0 -0.517447 -0.841236 2.480784 29 1 0 0.619388 -1.888955 1.689429 30 1 0 -2.381858 -1.614366 1.098513 31 1 0 -1.504484 -3.036749 1.597645 32 8 0 -0.450523 -1.809579 -1.126210 33 1 0 -1.947134 -3.594881 -2.140276 34 1 0 -1.743771 -4.522524 -0.633819 35 1 0 -3.119247 -3.441078 -0.797469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5113753 0.3714922 0.2529518 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1247.4665380143 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.09D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 8.98D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999969 -0.000654 -0.001622 0.007625 Ang= -0.90 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) = -733.234353462 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.000003088 -0.000280136 0.000349341 2 6 -0.000206377 -0.000485586 -0.000193215 3 6 0.000290365 0.000470829 -0.000183629 4 6 -0.000498529 0.000050728 -0.000296909 5 6 0.000073799 -0.000338149 -0.000008841 6 6 -0.000120253 0.000032969 0.000280814 7 6 0.000266741 0.000051068 -0.000201479 8 6 0.000012213 -0.000067575 0.000144108 9 6 -0.000029413 0.000005186 -0.000001506 10 6 -0.000050476 0.000022765 0.000050408 11 6 -0.000012675 -0.000059669 -0.000175922 12 1 0.000085529 -0.000017331 -0.000001136 13 1 0.000019541 0.000015604 -0.000010035 14 1 -0.000004788 0.000013341 -0.000001251 15 1 -0.000000541 -0.000027070 -0.000032895 16 1 -0.000073194 0.000158556 -0.000001450 17 6 0.000140405 0.000283410 -0.000157841 18 6 -0.000174003 -0.000123253 0.000163777 19 6 0.000141898 -0.000084312 -0.000005033 20 6 0.000014045 0.000118210 -0.000067798 21 6 -0.000118583 -0.000012842 0.000056491 22 6 0.000131448 -0.000066047 0.000144489 23 1 -0.000023405 -0.000023543 -0.000025406 24 1 0.000002376 -0.000008975 0.000002671 25 1 -0.000002955 -0.000006459 0.000001184 26 1 -0.000018163 0.000006180 -0.000012817 27 1 0.000014308 0.000038620 -0.000012944 28 1 0.000065556 -0.000017579 0.000081388 29 1 0.000026279 -0.000009944 0.000064084 30 1 -0.000067143 -0.000060890 0.000111549 31 1 0.000065084 -0.000063169 0.000027657 32 8 -0.000011728 0.000076053 0.000167018 33 1 0.000075404 0.000129323 0.000030133 34 1 0.000056115 0.000106025 -0.000142849 35 1 -0.000071966 0.000173662 -0.000142156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498529 RMS 0.000142498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304139 RMS 0.000072707 Search for a local minimum. Step number 45 out of a maximum of 189 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 32 35 43 44 45 DE= -6.64D-05 DEPred=-4.40D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 2.3320D+00 2.6448D-01 Trust test= 1.51D+00 RLast= 8.82D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 -1 0 -1 -1 1 1 1 0 0 -1 ITU= -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 0 ITU= 0 -1 0 1 0 Eigenvalues --- 0.00081 0.00252 0.00701 0.01021 0.01472 Eigenvalues --- 0.01614 0.01672 0.01839 0.01916 0.02019 Eigenvalues --- 0.02050 0.02118 0.02144 0.02189 0.02202 Eigenvalues --- 0.02216 0.02239 0.02243 0.02252 0.02289 Eigenvalues --- 0.02292 0.02298 0.02396 0.02871 0.03697 Eigenvalues --- 0.04061 0.04140 0.04590 0.05285 0.05826 Eigenvalues --- 0.06835 0.07369 0.09098 0.09778 0.12604 Eigenvalues --- 0.14333 0.15452 0.15867 0.15946 0.15969 Eigenvalues --- 0.15992 0.15997 0.16002 0.16007 0.16017 Eigenvalues --- 0.16056 0.16105 0.16143 0.16342 0.20926 Eigenvalues --- 0.21776 0.21967 0.22034 0.22360 0.22662 Eigenvalues --- 0.23068 0.23623 0.24735 0.25063 0.26448 Eigenvalues --- 0.26661 0.28788 0.29478 0.30298 0.30876 Eigenvalues --- 0.31235 0.33315 0.34226 0.34325 0.34366 Eigenvalues --- 0.34471 0.34686 0.35070 0.35307 0.35571 Eigenvalues --- 0.35578 0.35599 0.35610 0.35671 0.35679 Eigenvalues --- 0.35882 0.36561 0.37450 0.38895 0.39056 Eigenvalues --- 0.40116 0.40692 0.43791 0.44865 0.45111 Eigenvalues --- 0.45363 0.45912 0.47472 0.47744 0.48886 Eigenvalues --- 0.49512 0.56792 1.00011 1.28001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 RFO step: Lambda=-2.30880136D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23451 0.08862 -0.45917 -0.04577 0.94472 RFO-DIIS coefs: -0.76291 Iteration 1 RMS(Cart)= 0.00764794 RMS(Int)= 0.00004258 Iteration 2 RMS(Cart)= 0.00004703 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83796 -0.00015 -0.00128 0.00030 -0.00099 2.83698 R2 2.05552 -0.00013 -0.00027 -0.00021 -0.00048 2.05504 R3 2.06815 0.00003 0.00029 0.00018 0.00047 2.06862 R4 2.06520 0.00009 0.00036 -0.00021 0.00015 2.06535 R5 2.86923 0.00030 0.00099 0.00041 0.00140 2.87063 R6 2.29708 0.00011 -0.00002 0.00022 0.00020 2.29728 R7 2.90289 -0.00005 0.00007 -0.00034 -0.00027 2.90262 R8 2.06895 -0.00011 -0.00020 -0.00021 -0.00040 2.06855 R9 2.06481 -0.00009 -0.00020 -0.00011 -0.00031 2.06450 R10 2.83606 0.00027 0.00051 0.00063 0.00114 2.83720 R11 2.07338 0.00001 0.00015 -0.00013 0.00002 2.07340 R12 2.05576 -0.00001 -0.00034 0.00002 -0.00032 2.05544 R13 2.72079 -0.00002 -0.00042 0.00050 0.00007 2.72086 R14 2.73484 0.00006 0.00011 0.00026 0.00037 2.73521 R15 2.67583 -0.00021 -0.00032 -0.00017 -0.00049 2.67534 R16 2.67652 -0.00009 0.00003 -0.00008 -0.00005 2.67647 R17 2.60570 0.00012 0.00012 0.00015 0.00027 2.60597 R18 2.04215 0.00004 -0.00003 0.00007 0.00004 2.04219 R19 2.64071 -0.00001 -0.00007 0.00002 -0.00005 2.64066 R20 2.04549 0.00000 0.00003 -0.00002 0.00000 2.04549 R21 2.63064 0.00001 0.00009 -0.00005 0.00003 2.63067 R22 2.04703 -0.00000 -0.00001 0.00002 0.00000 2.04704 R23 2.61445 0.00005 0.00008 0.00004 0.00012 2.61457 R24 2.04547 0.00000 -0.00002 0.00002 0.00000 2.04548 R25 2.04218 0.00008 -0.00008 0.00019 0.00011 2.04229 R26 2.66917 -0.00016 -0.00068 0.00005 -0.00062 2.66855 R27 2.66885 0.00011 0.00028 0.00009 0.00038 2.66923 R28 2.61196 0.00009 0.00030 0.00003 0.00033 2.61229 R29 2.04505 0.00003 0.00033 -0.00019 0.00014 2.04519 R30 2.63732 -0.00008 -0.00013 -0.00015 -0.00028 2.63704 R31 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04577 R32 2.63192 0.00008 0.00019 0.00004 0.00023 2.63215 R33 2.04682 -0.00000 -0.00002 0.00001 -0.00001 2.04681 R34 2.61533 -0.00007 0.00002 -0.00015 -0.00013 2.61520 R35 2.04565 0.00001 -0.00001 0.00003 0.00002 2.04567 R36 2.04364 0.00002 -0.00005 0.00012 0.00007 2.04371 A1 1.92751 -0.00005 0.00132 -0.00059 0.00068 1.92819 A2 1.90649 0.00006 -0.00188 0.00035 -0.00155 1.90494 A3 1.92907 0.00002 0.00082 0.00048 0.00130 1.93037 A4 1.90919 0.00008 0.00003 0.00008 0.00006 1.90924 A5 1.92434 0.00007 0.00177 0.00044 0.00219 1.92653 A6 1.86609 -0.00018 -0.00207 -0.00077 -0.00283 1.86327 A7 2.06921 -0.00006 -0.00012 -0.00010 -0.00023 2.06898 A8 2.14042 0.00019 0.00005 0.00103 0.00108 2.14150 A9 2.07342 -0.00013 0.00011 -0.00095 -0.00084 2.07257 A10 1.92981 -0.00017 -0.00009 -0.00172 -0.00183 1.92798 A11 1.86758 0.00007 -0.00098 0.00057 -0.00044 1.86715 A12 1.93349 0.00002 -0.00025 0.00071 0.00047 1.93396 A13 1.95779 -0.00001 -0.00062 0.00016 -0.00049 1.95730 A14 1.92720 0.00011 0.00087 0.00043 0.00130 1.92850 A15 1.84572 -0.00000 0.00109 -0.00003 0.00107 1.84679 A16 2.01530 -0.00020 -0.00253 0.00008 -0.00246 2.01284 A17 1.89964 0.00008 -0.00041 0.00090 0.00048 1.90012 A18 1.91908 0.00014 0.00119 0.00048 0.00167 1.92075 A19 1.86765 -0.00005 -0.00031 -0.00083 -0.00115 1.86650 A20 1.91556 0.00006 0.00112 -0.00033 0.00079 1.91635 A21 1.83748 -0.00002 0.00124 -0.00035 0.00088 1.83836 A22 2.08793 0.00011 0.00093 -0.00021 0.00076 2.08869 A23 2.08187 0.00004 -0.00202 0.00089 -0.00109 2.08078 A24 2.10218 -0.00016 0.00083 -0.00069 0.00018 2.10236 A25 2.12256 -0.00003 0.00005 -0.00033 -0.00028 2.12228 A26 2.09709 -0.00008 -0.00002 0.00021 0.00018 2.09727 A27 2.06233 0.00011 -0.00007 0.00021 0.00014 2.06247 A28 2.10646 -0.00006 0.00002 -0.00016 -0.00013 2.10633 A29 2.09208 0.00006 0.00071 -0.00002 0.00068 2.09276 A30 2.08211 -0.00000 -0.00055 0.00014 -0.00042 2.08169 A31 2.09604 0.00002 0.00013 0.00000 0.00013 2.09617 A32 2.09317 -0.00004 -0.00033 0.00000 -0.00032 2.09284 A33 2.09396 0.00002 0.00020 -0.00001 0.00020 2.09416 A34 2.10029 -0.00003 -0.00014 0.00002 -0.00013 2.10016 A35 2.09049 0.00001 -0.00007 0.00008 0.00001 2.09050 A36 2.09240 0.00002 0.00021 -0.00010 0.00012 2.09252 A37 2.09388 -0.00001 -0.00004 -0.00001 -0.00005 2.09383 A38 2.09735 0.00003 0.00034 -0.00007 0.00027 2.09763 A39 2.09191 -0.00002 -0.00030 0.00008 -0.00022 2.09169 A40 2.10691 -0.00003 0.00011 -0.00010 0.00000 2.10691 A41 2.08842 0.00002 0.00045 -0.00009 0.00036 2.08878 A42 2.08588 0.00001 -0.00051 0.00014 -0.00037 2.08551 A43 2.11917 0.00004 0.00014 0.00025 0.00038 2.11955 A44 2.09650 -0.00004 -0.00023 -0.00009 -0.00032 2.09618 A45 2.06721 0.00000 0.00008 -0.00014 -0.00006 2.06716 A46 2.10417 0.00003 -0.00005 0.00019 0.00014 2.10431 A47 2.09914 0.00001 0.00045 -0.00018 0.00027 2.09941 A48 2.07812 -0.00004 -0.00038 -0.00002 -0.00040 2.07772 A49 2.09561 -0.00001 0.00016 -0.00015 0.00001 2.09562 A50 2.09243 -0.00001 -0.00033 0.00010 -0.00023 2.09220 A51 2.09514 0.00003 0.00017 0.00005 0.00022 2.09536 A52 2.09886 -0.00000 -0.00013 0.00004 -0.00009 2.09878 A53 2.09097 0.00001 0.00005 0.00002 0.00006 2.09104 A54 2.09334 -0.00000 0.00008 -0.00006 0.00002 2.09336 A55 2.09490 0.00000 -0.00008 0.00010 0.00003 2.09493 A56 2.09698 -0.00000 0.00011 -0.00011 -0.00000 2.09698 A57 2.09129 0.00000 -0.00003 -0.00000 -0.00003 2.09126 A58 2.10485 -0.00002 0.00002 -0.00004 -0.00002 2.10483 A59 2.08298 0.00000 0.00016 -0.00017 -0.00001 2.08297 A60 2.09338 0.00001 -0.00018 0.00016 -0.00003 2.09335 D1 2.99173 -0.00005 -0.02336 -0.00022 -0.02359 2.96814 D2 -0.13179 -0.00004 -0.02470 0.00089 -0.02383 -0.15561 D3 -1.19100 0.00006 -0.02386 -0.00026 -0.02409 -1.21509 D4 1.96867 0.00007 -0.02520 0.00085 -0.02432 1.94434 D5 0.85753 -0.00011 -0.02698 -0.00071 -0.02770 0.82983 D6 -2.26599 -0.00010 -0.02832 0.00040 -0.02794 -2.29393 D7 2.87016 0.00005 -0.00036 0.00058 0.00021 2.87037 D8 -1.27618 -0.00002 -0.00189 0.00010 -0.00176 -1.27794 D9 0.72773 0.00003 -0.00124 0.00075 -0.00050 0.72723 D10 -0.28880 0.00005 0.00094 -0.00046 0.00046 -0.28834 D11 1.84805 -0.00002 -0.00059 -0.00094 -0.00152 1.84653 D12 -2.43123 0.00002 0.00005 -0.00030 -0.00025 -2.43149 D13 0.80817 0.00009 0.00742 0.00020 0.00762 0.81580 D14 2.90821 -0.00005 0.00498 -0.00015 0.00483 2.91304 D15 -1.37058 0.00004 0.00688 0.00019 0.00706 -1.36352 D16 -1.27500 0.00013 0.00919 0.00055 0.00974 -1.26527 D17 0.82503 -0.00002 0.00675 0.00019 0.00694 0.83198 D18 2.82942 0.00008 0.00865 0.00053 0.00918 2.83860 D19 2.95427 0.00007 0.00765 0.00020 0.00785 2.96212 D20 -1.22888 -0.00008 0.00521 -0.00015 0.00506 -1.22382 D21 0.77551 0.00002 0.00711 0.00019 0.00730 0.78280 D22 -2.30861 -0.00012 -0.00382 0.00112 -0.00270 -2.31131 D23 0.99253 -0.00004 -0.00296 0.00129 -0.00166 0.99087 D24 1.85719 -0.00005 -0.00139 0.00054 -0.00087 1.85633 D25 -1.12486 0.00003 -0.00054 0.00071 0.00017 -1.12468 D26 -0.12803 -0.00003 -0.00322 0.00155 -0.00168 -0.12971 D27 -3.11008 0.00005 -0.00237 0.00172 -0.00064 -3.11072 D28 0.58836 -0.00012 -0.00599 -0.00040 -0.00637 0.58200 D29 -2.49949 -0.00013 -0.00503 -0.00228 -0.00729 -2.50678 D30 -2.71466 -0.00018 -0.00709 -0.00042 -0.00754 -2.72220 D31 0.48067 -0.00019 -0.00614 -0.00230 -0.00846 0.47221 D32 0.50441 -0.00003 0.00121 0.00120 0.00244 0.50685 D33 -2.61011 -0.00007 0.00149 0.00039 0.00192 -2.60820 D34 -2.47631 0.00002 0.00215 0.00132 0.00344 -2.47287 D35 0.69235 -0.00001 0.00243 0.00052 0.00292 0.69527 D36 -3.10923 -0.00003 0.00013 -0.00202 -0.00190 -3.11113 D37 0.10939 -0.00008 -0.00246 -0.00141 -0.00388 0.10551 D38 -0.02034 -0.00003 -0.00082 -0.00018 -0.00100 -0.02133 D39 -3.08490 -0.00007 -0.00341 0.00043 -0.00298 -3.08788 D40 3.08370 0.00001 0.00001 0.00079 0.00079 3.08449 D41 0.01001 -0.00000 -0.00083 0.00178 0.00094 0.01095 D42 -0.00599 0.00000 0.00093 -0.00101 -0.00008 -0.00607 D43 -3.07968 -0.00001 0.00009 -0.00002 0.00007 -3.07961 D44 0.02957 0.00004 0.00024 0.00105 0.00129 0.03086 D45 -3.10566 0.00001 -0.00018 0.00081 0.00063 -3.10503 D46 3.09456 0.00008 0.00288 0.00044 0.00331 3.09787 D47 -0.04067 0.00006 0.00245 0.00019 0.00264 -0.03802 D48 -0.01243 -0.00001 0.00026 -0.00076 -0.00050 -0.01293 D49 3.12524 -0.00002 -0.00045 -0.00058 -0.00103 3.12421 D50 3.12279 0.00001 0.00068 -0.00051 0.00016 3.12296 D51 -0.02272 0.00000 -0.00003 -0.00034 -0.00037 -0.02309 D52 -0.01382 -0.00002 -0.00014 -0.00043 -0.00058 -0.01440 D53 3.11811 -0.00000 -0.00001 -0.00031 -0.00032 3.11778 D54 3.13170 -0.00001 0.00056 -0.00061 -0.00005 3.13165 D55 -0.01956 0.00001 0.00069 -0.00048 0.00021 -0.01935 D56 0.02287 0.00002 -0.00046 0.00132 0.00086 0.02373 D57 3.09665 0.00003 0.00042 0.00032 0.00074 3.09740 D58 -3.10909 0.00001 -0.00059 0.00120 0.00060 -3.10849 D59 -0.03531 0.00002 0.00029 0.00020 0.00048 -0.03482 D60 3.13549 -0.00001 0.00084 -0.00090 -0.00006 3.13543 D61 0.05808 -0.00001 0.00054 -0.00058 -0.00004 0.05805 D62 -0.03273 0.00003 0.00055 -0.00011 0.00045 -0.03228 D63 -3.11014 0.00002 0.00026 0.00022 0.00047 -3.10966 D64 3.11666 0.00001 -0.00073 0.00108 0.00035 3.11701 D65 0.04250 0.00004 -0.00064 0.00201 0.00138 0.04388 D66 0.00133 -0.00002 -0.00045 0.00029 -0.00016 0.00117 D67 -3.07282 0.00000 -0.00036 0.00122 0.00086 -3.07196 D68 0.03867 -0.00002 -0.00035 -0.00005 -0.00040 0.03827 D69 -3.09945 -0.00002 -0.00043 -0.00004 -0.00048 -3.09992 D70 3.11684 -0.00001 -0.00002 -0.00037 -0.00039 3.11644 D71 -0.02128 -0.00001 -0.00011 -0.00037 -0.00047 -0.02175 D72 -0.01296 0.00000 0.00004 0.00002 0.00006 -0.01290 D73 3.12437 0.00000 0.00040 -0.00065 -0.00025 3.12412 D74 3.12515 -0.00000 0.00012 0.00002 0.00014 3.12529 D75 -0.02070 -0.00000 0.00048 -0.00066 -0.00017 -0.02088 D76 -0.01839 0.00001 0.00006 0.00016 0.00023 -0.01816 D77 3.11721 -0.00000 0.00070 -0.00088 -0.00018 3.11703 D78 3.12747 0.00001 -0.00030 0.00084 0.00054 3.12801 D79 -0.02012 -0.00000 0.00034 -0.00020 0.00014 -0.01999 D80 0.02394 0.00000 0.00015 -0.00032 -0.00017 0.02377 D81 3.09770 -0.00002 0.00007 -0.00127 -0.00120 3.09649 D82 -3.11167 0.00001 -0.00048 0.00072 0.00023 -3.11144 D83 -0.03792 -0.00001 -0.00056 -0.00024 -0.00080 -0.03872 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.033022 0.001800 NO RMS Displacement 0.007645 0.001200 NO Predicted change in Energy=-9.670931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502140 -1.309171 0.884518 2 6 0 0.887483 -0.653370 2.178824 3 6 0 1.245297 0.822903 2.166216 4 6 0 1.229965 1.391422 3.593046 5 6 0 1.941829 0.562204 4.622509 6 6 0 1.297676 0.277822 5.878402 7 6 0 -0.104858 0.108735 5.971154 8 6 0 -0.706116 -0.127701 7.189466 9 6 0 0.063574 -0.166258 8.355121 10 6 0 1.442057 0.017959 8.293723 11 6 0 2.058102 0.223508 7.072044 12 1 0 3.122641 0.406608 7.037126 13 1 0 2.033168 0.009602 9.200447 14 1 0 -0.416305 -0.336304 9.311270 15 1 0 -1.775216 -0.288831 7.241532 16 1 0 -0.706476 0.095263 5.073520 17 6 0 3.336304 0.230480 4.421514 18 6 0 4.198046 1.080007 3.693617 19 6 0 5.528757 0.748974 3.518803 20 6 0 6.021990 -0.454794 4.023760 21 6 0 5.181477 -1.321040 4.718921 22 6 0 3.856969 -0.980054 4.930099 23 1 0 3.195153 -1.671739 5.433275 24 1 0 5.560179 -2.264758 5.090182 25 1 0 7.061526 -0.717394 3.870252 26 1 0 6.188359 1.426837 2.992125 27 1 0 3.838499 2.028316 3.315814 28 1 0 1.711866 2.377108 3.587466 29 1 0 0.205844 1.573815 3.910823 30 1 0 2.231162 0.908891 1.698360 31 1 0 0.561199 1.382563 1.524094 32 8 0 0.942076 -1.259280 3.231320 33 1 0 0.443945 -2.388132 1.007265 34 1 0 -0.472314 -0.926703 0.564432 35 1 0 1.215226 -1.053615 0.096666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501264 0.000000 3 C 2.596300 1.519069 0.000000 4 C 3.893463 2.509679 1.535999 0.000000 5 C 4.421236 2.925895 2.566417 1.501382 0.000000 6 C 5.300029 3.836959 3.752357 2.543136 1.439817 7 C 5.315334 3.993408 4.100062 3.013708 2.492670 8 C 6.527490 5.284166 5.472175 4.357795 3.751913 9 C 7.570238 6.250020 6.377888 5.144337 4.241567 10 C 7.585581 6.176587 6.183283 4.901811 3.744834 11 C 6.561677 5.107139 5.008700 3.762082 2.475572 12 H 6.904022 5.451842 5.236744 4.051391 2.692378 13 H 8.557914 7.145300 7.124789 5.830739 4.612074 14 H 8.532301 7.257559 7.426741 6.196235 5.324715 15 H 6.829281 5.731829 6.009849 5.016554 4.626010 16 H 4.580495 3.388277 3.576493 2.760731 2.726714 17 C 4.786789 3.436215 3.132035 2.543779 1.447412 18 C 5.221009 4.032248 3.334334 2.986067 2.494288 19 C 6.036746 5.030263 4.492548 4.347168 3.757540 20 C 6.407304 5.459523 5.282024 5.153400 4.247411 21 C 6.049709 5.033514 5.158130 4.923362 3.748496 22 C 5.265921 4.061291 4.208388 3.783220 2.478090 23 H 5.298581 4.117507 4.549599 4.078157 2.686757 24 H 6.647144 5.736434 6.058171 5.861725 4.615505 25 H 7.231207 6.401862 6.253381 6.207339 5.330531 26 H 6.652882 5.752218 5.047843 4.994800 4.630201 27 H 5.308608 4.146406 3.082092 2.699434 2.730255 28 H 4.728426 3.442045 2.157125 1.097195 2.101921 29 H 4.190217 2.902551 2.165176 1.087692 2.131548 30 H 2.927739 2.115887 1.094629 2.196604 2.958810 31 H 2.767305 2.163367 1.092488 2.174370 3.489886 32 O 2.388203 1.215671 2.358363 2.690715 2.500544 33 H 1.087479 2.139784 3.506576 4.646409 4.900829 34 H 1.094667 2.128384 2.928655 4.176596 4.951053 35 H 1.092937 2.145459 2.793789 4.266508 4.860255 6 7 8 9 10 6 C 0.000000 7 C 1.415731 0.000000 8 C 2.428687 1.379020 0.000000 9 C 2.802562 2.405678 1.397377 0.000000 10 C 2.433547 2.792045 2.419763 1.392093 0.000000 11 C 1.416326 2.429718 2.788914 2.403404 1.383568 12 H 2.165578 3.412005 3.868860 3.379820 2.134115 13 H 3.413045 3.874186 3.400967 2.150536 1.082419 14 H 3.885803 3.383996 2.151641 1.083245 2.148119 15 H 3.409088 2.135887 1.082427 2.153196 3.398834 16 H 2.167438 1.080682 2.127660 3.380869 3.871935 17 C 2.506146 3.775951 4.912333 5.132391 4.315940 18 C 3.718727 4.964426 6.142501 6.354263 5.466662 19 C 4.867416 6.177504 7.288070 7.354988 6.327350 20 C 5.127920 6.453539 7.442855 7.372019 6.279479 21 C 4.357140 5.617622 6.495491 6.383448 5.343724 22 C 3.005247 4.238552 5.162653 5.175219 4.259318 23 H 2.756691 3.788070 4.548424 4.539873 3.756407 24 H 5.025429 6.205016 6.945536 6.728760 5.694945 25 H 6.184262 7.513544 8.467655 8.330015 7.189317 26 H 5.793929 7.086366 8.219978 8.295341 7.253913 27 H 4.010844 5.126957 6.348788 6.667896 5.879119 28 H 3.134795 3.758719 5.009501 5.649435 5.271360 29 H 2.596740 2.547147 3.804776 4.774922 4.812351 30 H 4.329249 4.934978 6.313032 7.082857 6.701885 31 H 4.552235 4.673608 5.998618 7.022066 6.961747 32 O 3.081587 3.236391 4.434403 5.312232 5.244926 33 H 5.618197 5.583522 6.682200 7.685857 7.738086 34 H 5.729051 5.517228 6.677136 7.846037 8.018675 35 H 5.933632 6.132152 7.406529 8.385451 8.269913 11 12 13 14 15 11 C 0.000000 12 H 1.080735 0.000000 13 H 2.139270 2.454491 0.000000 14 H 3.383816 4.271743 2.476258 0.000000 15 H 3.871117 4.951204 4.293041 2.476430 0.000000 16 H 3.413713 4.314490 4.954242 4.269539 2.447449 17 C 2.942645 2.630228 4.958342 6.189752 5.860872 18 C 4.089831 3.576173 6.013123 7.406497 7.081050 19 C 4.994705 4.276120 6.711698 8.371037 8.263400 20 C 5.046240 4.269498 6.551676 8.332073 8.436707 21 C 4.204555 3.549316 5.636181 7.307156 7.471586 22 C 3.045063 2.627096 4.747794 6.153856 6.127154 23 H 2.751438 2.626238 4.285873 5.464875 5.466882 24 H 4.731151 4.107113 5.874249 7.566696 7.895608 25 H 6.014235 5.177575 7.363688 9.255694 9.467693 26 H 5.928976 5.177019 7.603778 9.309234 9.188009 27 H 4.531711 4.121959 6.477911 7.722711 7.231475 28 H 4.110980 4.215840 6.100318 6.682338 5.711319 29 H 3.904806 4.432138 5.810852 5.761983 4.299729 30 H 5.419980 5.435940 7.558389 8.155734 6.943512 31 H 5.862071 6.156865 7.935875 8.034309 6.398554 32 O 4.265600 4.691931 6.199276 6.297847 4.940369 33 H 6.797626 7.165557 8.683490 8.596890 6.942465 34 H 7.076370 7.523111 9.040734 8.766920 6.832869 35 H 7.141245 7.344417 9.202081 9.385379 7.783106 16 17 18 19 20 16 H 0.000000 17 C 4.097252 0.000000 18 C 5.189238 1.412136 0.000000 19 C 6.459305 2.427050 1.382366 0.000000 20 C 6.832043 2.800128 2.406529 1.395463 0.000000 21 C 6.066271 2.429059 2.789877 2.417818 1.392873 22 C 4.690619 1.412495 2.426741 2.788578 2.405133 23 H 4.298189 2.159172 3.406510 3.869207 3.385069 24 H 6.696338 3.408658 3.872113 3.398941 2.150929 25 H 7.902539 3.883250 3.385465 2.150147 1.083125 26 H 7.324210 3.407145 2.138628 1.082573 2.152321 27 H 5.242426 2.169559 1.082266 2.129529 3.381517 28 H 3.641916 2.818234 2.806212 4.150204 5.175634 29 H 2.090528 3.444580 4.028486 5.400690 6.160808 30 H 4.547903 3.016148 2.806949 3.770109 4.651612 31 H 3.982784 4.174152 4.245588 5.390448 6.280481 32 O 2.818903 3.060764 4.035756 5.015315 5.203911 33 H 4.901546 5.184589 5.773885 6.481094 6.629602 34 H 4.629377 5.542718 5.969166 6.895583 7.373305 35 H 5.457283 4.985196 5.136887 5.793695 6.235834 21 22 23 24 25 21 C 0.000000 22 C 1.383904 0.000000 23 H 2.139807 1.081487 0.000000 24 H 1.082522 2.139397 2.462262 0.000000 25 H 2.149236 3.385477 4.278160 2.477217 0.000000 26 H 3.398010 3.870949 4.951734 4.292357 2.476138 27 H 3.871755 3.414168 4.311374 4.954094 4.270156 28 H 5.195641 4.204124 4.690449 6.214064 6.186661 29 H 5.812928 4.570763 4.667702 6.692864 7.228531 30 H 4.775012 4.081115 4.640961 5.714793 5.540247 31 H 6.234048 5.295746 5.616775 7.142110 7.222778 32 O 4.493250 3.385324 3.177276 5.078704 6.176532 33 H 6.112224 5.387025 5.260411 6.546853 7.401381 34 H 7.027135 6.148543 6.140930 7.659229 8.229884 35 H 6.096548 5.508746 5.725520 6.729092 6.966506 26 27 28 29 30 26 H 0.000000 27 H 2.447119 0.000000 28 H 4.614806 2.172100 0.000000 29 H 6.054427 3.709015 1.737222 0.000000 30 H 4.195414 2.540237 2.448275 3.072301 0.000000 31 H 5.815668 3.790508 2.563329 2.420605 1.744566 32 O 5.898807 4.382317 3.733997 3.005027 2.951725 33 H 7.175789 6.029711 5.565300 4.917760 3.813413 34 H 7.469766 5.906382 4.982423 4.232118 3.458898 35 H 6.266448 5.171342 4.919572 4.740256 2.729281 31 32 33 34 35 31 H 0.000000 32 O 3.168442 0.000000 33 H 3.807756 2.543395 0.000000 34 H 2.705885 3.037005 1.780844 0.000000 35 H 2.898321 3.153246 1.790251 1.755763 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.058407 -3.568531 -1.063087 2 6 0 -1.233048 -2.462915 -0.471320 3 6 0 -1.419653 -2.124291 0.997722 4 6 0 -0.251275 -1.264937 1.503385 5 6 0 0.129877 -0.114045 0.617766 6 6 0 1.514649 0.104800 0.289765 7 6 0 2.420919 -0.972608 0.140903 8 6 0 3.751158 -0.739778 -0.138296 9 6 0 4.226850 0.570112 -0.241088 10 6 0 3.360456 1.647474 -0.078073 11 6 0 2.017931 1.423278 0.170168 12 1 0 1.359902 2.264340 0.336302 13 1 0 3.735554 2.661152 -0.136289 14 1 0 5.275998 0.747035 -0.444576 15 1 0 4.426215 -1.573422 -0.283158 16 1 0 2.058836 -1.990183 0.177097 17 6 0 -0.870943 0.872508 0.271251 18 6 0 -1.947601 1.165037 1.136909 19 6 0 -2.889383 2.116012 0.791032 20 6 0 -2.808172 2.764371 -0.441993 21 6 0 -1.770856 2.468736 -1.323283 22 6 0 -0.803341 1.544776 -0.969163 23 1 0 -0.022268 1.285318 -1.670748 24 1 0 -1.722184 2.955984 -2.288723 25 1 0 -3.557580 3.497018 -0.715443 26 1 0 -3.688342 2.359156 1.479877 27 1 0 -2.012827 0.689458 2.106892 28 1 0 -0.518439 -0.842096 2.479943 29 1 0 0.618774 -1.890667 1.689256 30 1 0 -2.380649 -1.607860 1.087165 31 1 0 -1.513227 -3.033175 1.596640 32 8 0 -0.436046 -1.817019 -1.123593 33 1 0 -1.952110 -3.585257 -2.145229 34 1 0 -1.724876 -4.525946 -0.650280 35 1 0 -3.109375 -3.454702 -0.785563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5113384 0.3715957 0.2529918 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1247.5318564153 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.08D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.08D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000191 0.000190 -0.000947 Ang= 0.11 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) = -733.234361180 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000002322 0.000068069 -0.000030885 2 6 -0.000014155 -0.000042765 0.000022112 3 6 0.000011165 0.000075351 0.000062538 4 6 0.000074725 -0.000093161 -0.000100903 5 6 -0.000231779 0.000068155 0.000072562 6 6 0.000136114 0.000067484 0.000005392 7 6 -0.000010569 0.000009739 0.000009860 8 6 -0.000006496 0.000013114 0.000008161 9 6 -0.000027417 -0.000001842 -0.000018030 10 6 0.000037006 -0.000007392 -0.000035802 11 6 -0.000025105 0.000026344 0.000049585 12 1 -0.000001857 0.000005162 -0.000007255 13 1 -0.000006177 0.000003268 0.000002450 14 1 0.000001354 -0.000004573 -0.000001278 15 1 -0.000001024 0.000001855 0.000000547 16 1 -0.000004116 0.000019629 0.000031795 17 6 0.000021267 -0.000107430 -0.000003845 18 6 -0.000012743 0.000033374 0.000034550 19 6 0.000031713 -0.000025162 0.000012270 20 6 -0.000005969 0.000024915 -0.000022446 21 6 -0.000034578 0.000001462 0.000001277 22 6 0.000050050 -0.000035869 -0.000005803 23 1 -0.000003368 0.000009252 -0.000008568 24 1 0.000006645 -0.000000664 0.000002027 25 1 0.000001669 -0.000005712 0.000013312 26 1 -0.000007069 0.000001327 0.000000159 27 1 0.000003517 -0.000012303 -0.000000030 28 1 -0.000005178 0.000018123 0.000021858 29 1 -0.000026841 0.000010221 -0.000004664 30 1 -0.000014190 0.000003836 0.000009570 31 1 -0.000001965 -0.000013392 -0.000026835 32 8 0.000096600 -0.000034579 -0.000130759 33 1 -0.000013030 -0.000023847 -0.000004851 34 1 -0.000014306 -0.000029522 0.000021978 35 1 -0.000006216 -0.000022466 0.000019951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231779 RMS 0.000043163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290515 RMS 0.000047756 Search for a local minimum. Step number 46 out of a maximum of 189 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 32 35 43 44 45 46 DE= -7.72D-06 DEPred=-9.67D-06 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 2.3320D+00 2.0620D-01 Trust test= 7.98D-01 RLast= 6.87D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 -1 0 -1 -1 1 1 1 0 0 ITU= -1 -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 1 ITU= 0 0 -1 0 1 0 Eigenvalues --- 0.00096 0.00248 0.00701 0.00998 0.01417 Eigenvalues --- 0.01606 0.01672 0.01838 0.01903 0.02009 Eigenvalues --- 0.02041 0.02119 0.02131 0.02172 0.02196 Eigenvalues --- 0.02214 0.02239 0.02243 0.02246 0.02288 Eigenvalues --- 0.02291 0.02299 0.02348 0.02872 0.03767 Eigenvalues --- 0.04060 0.04287 0.04619 0.05295 0.05830 Eigenvalues --- 0.06826 0.07698 0.09093 0.09666 0.12657 Eigenvalues --- 0.14384 0.15463 0.15865 0.15933 0.15966 Eigenvalues --- 0.15992 0.15999 0.16002 0.16008 0.16014 Eigenvalues --- 0.16056 0.16126 0.16173 0.16345 0.20898 Eigenvalues --- 0.21807 0.21961 0.22028 0.22457 0.22641 Eigenvalues --- 0.23147 0.23630 0.24756 0.25093 0.26433 Eigenvalues --- 0.27142 0.28676 0.29414 0.30304 0.30916 Eigenvalues --- 0.31245 0.33200 0.34282 0.34334 0.34398 Eigenvalues --- 0.34553 0.34686 0.35112 0.35313 0.35564 Eigenvalues --- 0.35578 0.35598 0.35609 0.35669 0.35679 Eigenvalues --- 0.35761 0.36544 0.37435 0.38783 0.38918 Eigenvalues --- 0.40113 0.40678 0.43659 0.44859 0.45104 Eigenvalues --- 0.45313 0.45909 0.47410 0.47671 0.48863 Eigenvalues --- 0.49511 0.56652 1.00061 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 RFO step: Lambda=-4.21429418D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83560 0.13257 0.17471 -0.21736 -0.02253 RFO-DIIS coefs: 0.08398 0.01302 Iteration 1 RMS(Cart)= 0.00316795 RMS(Int)= 0.00001176 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00001135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83698 0.00001 -0.00024 0.00014 -0.00010 2.83688 R2 2.05504 0.00002 -0.00007 0.00013 0.00007 2.05510 R3 2.06862 -0.00000 -0.00025 0.00013 -0.00012 2.06850 R4 2.06535 -0.00002 0.00037 -0.00030 0.00007 2.06542 R5 2.87063 0.00006 0.00043 -0.00030 0.00014 2.87076 R6 2.29728 -0.00009 -0.00006 0.00001 -0.00004 2.29724 R7 2.90262 0.00006 0.00025 -0.00026 -0.00001 2.90261 R8 2.06855 -0.00002 -0.00002 -0.00003 -0.00005 2.06849 R9 2.06450 0.00001 -0.00012 0.00014 0.00002 2.06452 R10 2.83720 0.00001 -0.00012 0.00004 -0.00008 2.83712 R11 2.07340 0.00001 0.00014 -0.00010 0.00004 2.07344 R12 2.05544 0.00003 -0.00007 0.00013 0.00006 2.05550 R13 2.72086 -0.00002 -0.00017 0.00013 -0.00004 2.72082 R14 2.73521 0.00007 0.00031 -0.00005 0.00026 2.73547 R15 2.67534 0.00003 0.00006 -0.00000 0.00006 2.67540 R16 2.67647 0.00001 0.00025 -0.00026 -0.00000 2.67646 R17 2.60597 -0.00000 -0.00002 0.00002 0.00000 2.60597 R18 2.04219 -0.00003 0.00001 -0.00002 -0.00001 2.04218 R19 2.64066 -0.00002 -0.00004 -0.00002 -0.00006 2.64060 R20 2.04549 0.00000 0.00002 -0.00002 0.00000 2.04549 R21 2.63067 0.00002 0.00005 -0.00003 0.00002 2.63070 R22 2.04704 -0.00000 -0.00000 0.00000 -0.00000 2.04703 R23 2.61457 -0.00003 -0.00000 -0.00005 -0.00006 2.61451 R24 2.04548 -0.00000 -0.00000 -0.00000 -0.00001 2.04547 R25 2.04229 -0.00000 0.00006 -0.00018 -0.00012 2.04218 R26 2.66855 -0.00000 -0.00023 0.00005 -0.00018 2.66837 R27 2.66923 0.00002 0.00003 -0.00009 -0.00006 2.66916 R28 2.61229 0.00001 0.00010 -0.00001 0.00010 2.61239 R29 2.04519 -0.00001 0.00010 -0.00010 0.00001 2.04519 R30 2.63704 -0.00002 -0.00003 -0.00006 -0.00009 2.63695 R31 2.04577 -0.00000 0.00000 -0.00001 -0.00001 2.04576 R32 2.63215 0.00001 0.00003 0.00001 0.00003 2.63218 R33 2.04681 0.00000 -0.00001 0.00001 -0.00000 2.04681 R34 2.61520 -0.00002 0.00007 -0.00013 -0.00006 2.61514 R35 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 R36 2.04371 -0.00001 0.00014 -0.00024 -0.00010 2.04361 A1 1.92819 0.00001 0.00022 -0.00010 0.00018 1.92837 A2 1.90494 -0.00001 0.00102 -0.00049 0.00055 1.90549 A3 1.93037 0.00001 -0.00129 0.00064 -0.00064 1.92973 A4 1.90924 -0.00002 0.00113 -0.00094 0.00025 1.90949 A5 1.92653 -0.00001 -0.00060 0.00001 -0.00052 1.92600 A6 1.86327 0.00002 -0.00063 0.00087 0.00021 1.86348 A7 2.06898 -0.00002 0.00002 0.00025 0.00028 2.06926 A8 2.14150 -0.00006 -0.00036 0.00009 -0.00026 2.14124 A9 2.07257 0.00008 0.00032 -0.00034 -0.00002 2.07255 A10 1.92798 0.00029 0.00110 -0.00086 0.00026 1.92824 A11 1.86715 -0.00014 0.00037 -0.00059 -0.00019 1.86696 A12 1.93396 -0.00006 -0.00102 0.00083 -0.00021 1.93375 A13 1.95730 -0.00003 -0.00017 0.00026 0.00014 1.95743 A14 1.92850 -0.00011 -0.00062 0.00063 0.00001 1.92851 A15 1.84679 0.00004 0.00024 -0.00026 -0.00004 1.84676 A16 2.01284 0.00028 0.00020 0.00027 0.00047 2.01331 A17 1.90012 -0.00012 -0.00059 0.00077 0.00018 1.90030 A18 1.92075 -0.00003 0.00005 -0.00011 -0.00005 1.92071 A19 1.86650 -0.00005 -0.00013 -0.00019 -0.00033 1.86617 A20 1.91635 -0.00013 0.00021 -0.00027 -0.00006 1.91629 A21 1.83836 0.00003 0.00025 -0.00053 -0.00028 1.83808 A22 2.08869 0.00006 0.00028 -0.00023 0.00005 2.08874 A23 2.08078 0.00005 -0.00070 0.00065 -0.00005 2.08073 A24 2.10236 -0.00011 0.00027 -0.00047 -0.00020 2.10216 A25 2.12228 0.00004 0.00018 -0.00010 0.00009 2.12237 A26 2.09727 -0.00002 0.00008 -0.00005 0.00004 2.09731 A27 2.06247 -0.00002 -0.00029 0.00016 -0.00013 2.06234 A28 2.10633 0.00001 0.00017 -0.00007 0.00010 2.10642 A29 2.09276 0.00001 -0.00003 0.00022 0.00019 2.09295 A30 2.08169 -0.00002 -0.00011 -0.00014 -0.00026 2.08143 A31 2.09617 -0.00001 0.00006 -0.00009 -0.00003 2.09614 A32 2.09284 0.00000 -0.00006 0.00006 -0.00000 2.09284 A33 2.09416 0.00000 -0.00000 0.00003 0.00003 2.09419 A34 2.10016 0.00000 -0.00008 0.00005 -0.00003 2.10013 A35 2.09050 0.00000 -0.00003 0.00003 0.00000 2.09050 A36 2.09252 -0.00000 0.00011 -0.00008 0.00003 2.09254 A37 2.09383 0.00000 0.00001 0.00002 0.00004 2.09387 A38 2.09763 -0.00001 0.00006 -0.00007 -0.00001 2.09762 A39 2.09169 0.00000 -0.00008 0.00005 -0.00003 2.09166 A40 2.10691 0.00001 0.00014 -0.00009 0.00005 2.10696 A41 2.08878 -0.00001 0.00012 -0.00013 -0.00001 2.08877 A42 2.08551 0.00000 -0.00026 0.00024 -0.00002 2.08549 A43 2.11955 -0.00003 0.00016 -0.00033 -0.00017 2.11938 A44 2.09618 0.00004 -0.00011 0.00024 0.00014 2.09632 A45 2.06716 -0.00001 -0.00005 0.00010 0.00004 2.06720 A46 2.10431 0.00000 0.00004 -0.00004 -0.00001 2.10430 A47 2.09941 -0.00000 0.00010 -0.00006 0.00004 2.09945 A48 2.07772 -0.00000 -0.00013 0.00011 -0.00003 2.07769 A49 2.09562 -0.00000 0.00006 -0.00007 -0.00000 2.09562 A50 2.09220 -0.00001 -0.00009 0.00003 -0.00007 2.09214 A51 2.09536 0.00001 0.00003 0.00004 0.00007 2.09543 A52 2.09878 0.00000 -0.00010 0.00006 -0.00004 2.09874 A53 2.09104 0.00001 0.00004 0.00002 0.00006 2.09110 A54 2.09336 -0.00001 0.00006 -0.00008 -0.00002 2.09334 A55 2.09493 0.00000 -0.00001 0.00003 0.00002 2.09495 A56 2.09698 -0.00001 0.00004 -0.00006 -0.00002 2.09696 A57 2.09126 0.00000 -0.00003 0.00003 -0.00000 2.09126 A58 2.10483 0.00000 0.00006 -0.00007 -0.00002 2.10482 A59 2.08297 -0.00001 0.00001 -0.00004 -0.00003 2.08294 A60 2.09335 0.00001 -0.00005 0.00010 0.00005 2.09340 D1 2.96814 -0.00001 0.00578 0.00094 0.00671 2.97485 D2 -0.15561 0.00002 0.00624 0.00077 0.00701 -0.14861 D3 -1.21509 -0.00003 0.00810 -0.00059 0.00748 -1.20761 D4 1.94434 -0.00001 0.00856 -0.00076 0.00777 1.95211 D5 0.82983 -0.00001 0.00710 0.00055 0.00769 0.83752 D6 -2.29393 0.00002 0.00756 0.00038 0.00798 -2.28595 D7 2.87037 -0.00006 -0.00101 0.00013 -0.00087 2.86951 D8 -1.27794 -0.00001 -0.00021 -0.00043 -0.00066 -1.27861 D9 0.72723 -0.00007 -0.00027 -0.00065 -0.00092 0.72631 D10 -0.28834 -0.00009 -0.00147 0.00030 -0.00115 -0.28949 D11 1.84653 -0.00003 -0.00067 -0.00026 -0.00095 1.84558 D12 -2.43149 -0.00010 -0.00073 -0.00048 -0.00120 -2.43269 D13 0.81580 -0.00006 -0.00221 -0.00104 -0.00326 0.81254 D14 2.91304 -0.00002 -0.00271 -0.00053 -0.00324 2.90979 D15 -1.36352 -0.00007 -0.00271 -0.00079 -0.00350 -1.36702 D16 -1.26527 -0.00006 -0.00340 0.00011 -0.00329 -1.26855 D17 0.83198 -0.00003 -0.00389 0.00061 -0.00327 0.82871 D18 2.83860 -0.00008 -0.00390 0.00036 -0.00353 2.83507 D19 2.96212 -0.00002 -0.00319 -0.00015 -0.00334 2.95879 D20 -1.22382 0.00002 -0.00368 0.00036 -0.00332 -1.22714 D21 0.78280 -0.00003 -0.00369 0.00011 -0.00358 0.77923 D22 -2.31131 -0.00012 -0.00292 0.00044 -0.00247 -2.31378 D23 0.99087 -0.00009 -0.00189 0.00082 -0.00107 0.98980 D24 1.85633 -0.00011 -0.00218 -0.00057 -0.00275 1.85357 D25 -1.12468 -0.00008 -0.00115 -0.00020 -0.00135 -1.12603 D26 -0.12971 -0.00005 -0.00250 0.00028 -0.00222 -0.13193 D27 -3.11072 -0.00002 -0.00147 0.00065 -0.00082 -3.11154 D28 0.58200 -0.00002 -0.00020 -0.00021 -0.00040 0.58160 D29 -2.50678 -0.00001 0.00036 -0.00070 -0.00032 -2.50710 D30 -2.72220 -0.00004 -0.00130 -0.00049 -0.00180 -2.72400 D31 0.47221 -0.00002 -0.00074 -0.00097 -0.00173 0.47048 D32 0.50685 0.00003 -0.00015 0.00112 0.00098 0.50783 D33 -2.60820 0.00002 -0.00005 0.00056 0.00053 -2.60767 D34 -2.47287 0.00005 0.00090 0.00148 0.00237 -2.47050 D35 0.69527 0.00004 0.00100 0.00092 0.00191 0.69718 D36 -3.11113 -0.00000 0.00053 -0.00068 -0.00015 -3.11128 D37 0.10551 -0.00001 0.00026 -0.00079 -0.00053 0.10498 D38 -0.02133 -0.00001 -0.00001 -0.00022 -0.00022 -0.02156 D39 -3.08788 -0.00002 -0.00028 -0.00032 -0.00060 -3.08848 D40 3.08449 0.00001 0.00001 0.00040 0.00040 3.08490 D41 0.01095 -0.00000 -0.00012 0.00012 -0.00001 0.01094 D42 -0.00607 0.00002 0.00053 -0.00006 0.00047 -0.00561 D43 -3.07961 0.00001 0.00040 -0.00034 0.00006 -3.07956 D44 0.03086 -0.00000 -0.00044 0.00030 -0.00014 0.03071 D45 -3.10503 0.00000 -0.00035 0.00022 -0.00014 -3.10517 D46 3.09787 0.00000 -0.00017 0.00042 0.00025 3.09812 D47 -0.03802 0.00001 -0.00008 0.00034 0.00026 -0.03776 D48 -0.01293 0.00001 0.00039 -0.00011 0.00028 -0.01265 D49 3.12421 0.00001 0.00032 -0.00017 0.00015 3.12436 D50 3.12296 0.00001 0.00030 -0.00002 0.00027 3.12323 D51 -0.02309 0.00000 0.00023 -0.00009 0.00014 -0.02295 D52 -0.01440 -0.00000 0.00014 -0.00017 -0.00003 -0.01443 D53 3.11778 -0.00001 0.00002 -0.00012 -0.00010 3.11769 D54 3.13165 -0.00000 0.00021 -0.00011 0.00010 3.13175 D55 -0.01935 -0.00000 0.00009 -0.00006 0.00003 -0.01932 D56 0.02373 -0.00001 -0.00060 0.00025 -0.00034 0.02338 D57 3.09740 -0.00000 -0.00045 0.00052 0.00007 3.09746 D58 -3.10849 -0.00001 -0.00049 0.00020 -0.00028 -3.10877 D59 -0.03482 0.00000 -0.00034 0.00047 0.00013 -0.03469 D60 3.13543 -0.00001 -0.00014 -0.00026 -0.00039 3.13503 D61 0.05805 -0.00001 -0.00015 -0.00033 -0.00048 0.05756 D62 -0.03228 0.00000 -0.00024 0.00030 0.00006 -0.03223 D63 -3.10966 0.00000 -0.00026 0.00022 -0.00003 -3.10970 D64 3.11701 0.00001 0.00008 0.00025 0.00033 3.11734 D65 0.04388 0.00001 -0.00019 0.00051 0.00031 0.04419 D66 0.00117 -0.00000 0.00018 -0.00029 -0.00010 0.00106 D67 -3.07196 -0.00000 -0.00009 -0.00003 -0.00012 -3.07209 D68 0.03827 0.00000 0.00009 -0.00008 0.00000 0.03828 D69 -3.09992 0.00000 0.00007 -0.00006 0.00001 -3.09991 D70 3.11644 -0.00000 0.00011 -0.00002 0.00009 3.11654 D71 -0.02175 0.00000 0.00010 0.00000 0.00010 -0.02165 D72 -0.01290 -0.00000 0.00014 -0.00015 -0.00002 -0.01292 D73 3.12412 0.00000 0.00024 -0.00013 0.00011 3.12423 D74 3.12529 -0.00000 0.00015 -0.00017 -0.00002 3.12526 D75 -0.02088 0.00000 0.00026 -0.00016 0.00010 -0.02078 D76 -0.01816 -0.00000 -0.00020 0.00016 -0.00003 -0.01819 D77 3.11703 0.00000 0.00019 -0.00009 0.00010 3.11713 D78 3.12801 -0.00001 -0.00030 0.00014 -0.00016 3.12785 D79 -0.01999 -0.00000 0.00008 -0.00011 -0.00003 -0.02001 D80 0.02377 0.00000 0.00003 0.00006 0.00010 0.02387 D81 3.09649 0.00000 0.00031 -0.00020 0.00011 3.09661 D82 -3.11144 -0.00000 -0.00035 0.00031 -0.00004 -3.11148 D83 -0.03872 -0.00000 -0.00007 0.00005 -0.00002 -0.03874 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.016092 0.001800 NO RMS Displacement 0.003168 0.001200 NO Predicted change in Energy=-1.461862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506375 -1.309704 0.882440 2 6 0 0.891647 -0.654131 2.176821 3 6 0 1.244082 0.823523 2.165833 4 6 0 1.228089 1.390464 3.593279 5 6 0 1.940021 0.561031 4.622460 6 6 0 1.296788 0.277860 5.879071 7 6 0 -0.105896 0.110657 5.973434 8 6 0 -0.706209 -0.124822 7.192398 9 6 0 0.064674 -0.164444 8.357190 10 6 0 1.443327 0.018071 8.294279 11 6 0 2.058310 0.222929 7.071984 12 1 0 3.122989 0.404635 7.035963 13 1 0 2.035412 0.008986 9.200356 14 1 0 -0.414393 -0.333863 9.313853 15 1 0 -1.775489 -0.284375 7.245607 16 1 0 -0.708752 0.098199 5.076624 17 6 0 3.334584 0.229271 4.421140 18 6 0 4.196272 1.079583 3.694278 19 6 0 5.527126 0.748925 3.519429 20 6 0 6.020432 -0.455198 4.023331 21 6 0 5.179865 -1.322212 4.717505 22 6 0 3.855304 -0.981606 4.928755 23 1 0 3.193500 -1.673748 5.431202 24 1 0 5.558648 -2.266184 5.088037 25 1 0 7.060059 -0.717491 3.869917 26 1 0 6.186672 1.427445 2.993535 27 1 0 3.836653 2.028162 3.317212 28 1 0 1.709372 2.376481 3.589079 29 1 0 0.203755 1.572123 3.910893 30 1 0 2.229086 0.913534 1.696987 31 1 0 0.557277 1.381335 1.524978 32 8 0 0.950591 -1.261471 3.228230 33 1 0 0.445723 -2.388535 1.005443 34 1 0 -0.466478 -0.925133 0.560228 35 1 0 1.221806 -1.056422 0.095932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501211 0.000000 3 C 2.596530 1.519142 0.000000 4 C 3.893639 2.509963 1.535995 0.000000 5 C 4.420717 2.925210 2.566758 1.501339 0.000000 6 C 5.302022 3.839193 3.753487 2.543119 1.439794 7 C 5.320763 3.999282 4.102249 3.013728 2.492738 8 C 6.533749 5.290493 5.474427 4.357896 3.752001 9 C 7.574866 6.254649 6.379654 5.144523 4.241632 10 C 7.587900 6.178956 6.184360 4.901958 3.744832 11 C 6.562615 5.108126 5.009391 3.762152 2.475575 12 H 6.903005 5.450792 5.236786 4.051490 2.692373 13 H 8.559476 7.146885 7.125601 5.830914 4.612048 14 H 8.537494 7.262612 7.428612 6.196452 5.324779 15 H 6.837258 5.739592 6.012433 5.016579 4.626081 16 H 4.588017 3.396488 3.579436 2.760727 2.726990 17 C 4.784308 3.432973 3.132051 2.543824 1.447550 18 C 5.218282 4.028522 3.334237 2.986127 2.494211 19 C 6.033209 5.025817 4.492467 4.347269 3.757567 20 C 6.403140 5.454687 5.281945 5.153442 4.247521 21 C 6.045609 5.028939 5.158062 4.923315 3.748631 22 C 5.262665 4.057542 4.208410 3.783182 2.478277 23 H 5.295697 4.114504 4.549641 4.078013 2.686915 24 H 6.642843 5.731911 6.058139 5.861665 4.615666 25 H 7.226791 6.396867 6.253336 6.207405 5.330641 26 H 6.649398 5.747806 5.047674 4.994858 4.630132 27 H 5.306620 4.143458 3.081923 2.699533 2.730084 28 H 4.728748 3.442057 2.157268 1.097215 2.101650 29 H 4.191424 2.904549 2.165160 1.087722 2.131490 30 H 2.928140 2.115787 1.094600 2.196675 2.960778 31 H 2.767154 2.163290 1.092497 2.174383 3.489881 32 O 2.387967 1.215647 2.358395 2.691287 2.498872 33 H 1.087513 2.139891 3.507307 4.646485 4.900579 34 H 1.094604 2.128689 2.926052 4.175278 4.949914 35 H 1.092972 2.144981 2.796280 4.268340 4.860189 6 7 8 9 10 6 C 0.000000 7 C 1.415762 0.000000 8 C 2.428781 1.379021 0.000000 9 C 2.802643 2.405632 1.397344 0.000000 10 C 2.433556 2.791950 2.419725 1.392104 0.000000 11 C 1.416324 2.429651 2.788906 2.403413 1.383538 12 H 2.165520 3.411903 3.868792 3.379760 2.134023 13 H 3.413033 3.874089 3.400924 2.150538 1.082415 14 H 3.885881 3.383957 2.151610 1.083242 2.148142 15 H 3.409166 2.135888 1.082427 2.153184 3.398819 16 H 2.167577 1.080676 2.127497 3.380722 3.871844 17 C 2.506100 3.776319 4.912561 5.132232 4.315399 18 C 3.717941 4.964072 6.141804 6.352987 5.464936 19 C 4.866783 6.177415 7.287565 7.353676 6.325405 20 C 5.127764 6.454067 7.443107 7.371426 6.278127 21 C 4.357495 5.618696 6.496515 6.383800 5.343350 22 C 3.005888 4.239752 5.163871 5.175982 4.259547 23 H 2.758057 3.790004 4.550683 4.541910 3.758000 24 H 5.026067 6.206477 6.947100 6.729667 5.695057 25 H 6.184070 7.514088 8.467884 8.329279 7.187747 26 H 5.792999 7.085911 8.218990 8.293477 7.251451 27 H 4.009688 5.126015 6.347441 6.666087 5.877046 28 H 3.133449 3.756901 5.007540 5.647673 5.269894 29 H 2.596837 2.546731 3.804724 4.775412 4.813075 30 H 4.331638 4.938091 6.316144 7.085549 6.703994 31 H 4.552215 4.673669 5.998712 7.022193 6.961825 32 O 3.084859 3.245773 4.444276 5.319261 5.248321 33 H 5.620163 5.588486 6.688031 7.690251 7.740420 34 H 5.731177 5.523194 6.684583 7.851966 8.022003 35 H 5.935540 6.137580 7.412486 8.389455 8.271427 11 12 13 14 15 11 C 0.000000 12 H 1.080673 0.000000 13 H 2.139221 2.454375 0.000000 14 H 3.383823 4.271678 2.476282 0.000000 15 H 3.871114 4.951138 4.293026 2.476424 0.000000 16 H 3.413745 4.314528 4.954146 4.269360 2.447198 17 C 2.942089 2.629225 4.957548 6.189555 5.861253 18 C 4.088231 3.574122 6.011022 7.405112 7.080554 19 C 4.992995 4.273690 6.709136 8.369554 8.263190 20 C 5.045052 4.267370 6.549614 8.331346 8.437336 21 C 4.204181 3.547956 5.635214 7.307460 7.472976 22 C 3.045246 2.626458 4.747617 6.154590 6.128603 23 H 2.752854 2.626767 4.287107 5.466915 5.469303 24 H 4.731183 4.106109 5.873735 7.567603 7.897610 25 H 6.012912 5.175282 7.361280 9.254785 9.468357 26 H 5.926886 5.174314 7.600633 9.307131 9.187299 27 H 4.529866 4.119984 6.475564 7.720768 7.230232 28 H 4.109765 4.215151 6.098997 6.680522 5.709169 29 H 3.905405 4.432946 5.811779 5.762539 4.299338 30 H 5.421871 5.437160 7.560176 8.158469 6.946854 31 H 5.862105 6.156929 7.935972 8.034464 6.398592 32 O 4.266723 4.689782 6.201386 6.305430 4.952327 33 H 6.798757 7.164965 8.685149 8.601811 6.949886 34 H 7.077822 7.522479 9.043442 8.773725 6.842395 35 H 7.141553 7.342562 9.202586 9.389851 7.790872 16 17 18 19 20 16 H 0.000000 17 C 4.098220 0.000000 18 C 5.189726 1.412043 0.000000 19 C 6.460223 2.427008 1.382418 0.000000 20 C 6.833564 2.800095 2.406530 1.395414 0.000000 21 C 6.068142 2.428991 2.789815 2.417765 1.392890 22 C 4.692383 1.412461 2.426663 2.788535 2.405135 23 H 4.300360 2.159076 3.406360 3.869113 3.385042 24 H 6.698563 3.408593 3.872052 3.398883 2.150933 25 H 7.904171 3.883217 3.385498 2.150140 1.083124 26 H 7.324823 3.407064 2.138631 1.082569 2.152316 27 H 5.242232 2.169502 1.082270 2.129563 3.381505 28 H 3.640149 2.818537 2.806721 4.150788 5.176120 29 H 2.089030 3.444661 4.028611 5.400850 6.160877 30 H 4.551660 3.018501 2.808303 3.771666 4.653988 31 H 3.982895 4.174738 4.247258 5.392326 6.281774 32 O 2.831728 3.054303 4.028918 5.007112 5.194762 33 H 4.908276 5.183185 5.772720 6.479541 6.627429 34 H 4.637212 5.539617 5.965098 6.890765 7.368441 35 H 5.465116 4.982394 5.134010 5.789248 6.229987 21 22 23 24 25 21 C 0.000000 22 C 1.383872 0.000000 23 H 2.139764 1.081434 0.000000 24 H 1.082522 2.139367 2.462249 0.000000 25 H 2.149238 3.385461 4.278121 2.477196 0.000000 26 H 3.397992 3.870902 4.951636 4.292348 2.476207 27 H 3.871698 3.414106 4.311234 4.954038 4.270180 28 H 5.195960 4.204344 4.690459 6.214350 6.187195 29 H 5.812871 4.570709 4.667504 6.692768 7.228618 30 H 4.777990 4.084172 4.644188 5.718025 5.542578 31 H 6.234559 5.295864 5.616208 7.142374 7.224264 32 O 4.484238 3.377494 3.170757 5.069765 6.167113 33 H 6.109710 5.384892 5.258188 6.544047 7.399124 34 H 7.022949 6.145325 6.138587 7.655169 8.224714 35 H 6.090633 5.504278 5.721344 6.722561 6.960103 26 27 28 29 30 26 H 0.000000 27 H 2.447084 0.000000 28 H 4.615361 2.172685 0.000000 29 H 6.054566 3.709228 1.737078 0.000000 30 H 4.196145 2.540038 2.447515 3.071984 0.000000 31 H 5.817979 3.792729 2.564791 2.419497 1.744526 32 O 5.890832 4.377095 3.733720 3.008828 2.951254 33 H 7.174449 6.029087 5.565732 4.918028 3.816055 34 H 7.464584 5.902529 4.980856 4.232311 3.455283 35 H 6.262236 5.169983 4.921852 4.743375 2.731065 31 32 33 34 35 31 H 0.000000 32 O 3.168626 0.000000 33 H 3.807136 2.542823 0.000000 34 H 2.701595 3.039645 1.780975 0.000000 35 H 2.902832 3.150697 1.789983 1.755879 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.072284 -3.560857 -1.063150 2 6 0 -1.243577 -2.457581 -0.471829 3 6 0 -1.423743 -2.122280 0.998854 4 6 0 -0.251960 -1.266323 1.502383 5 6 0 0.131246 -0.116241 0.616674 6 6 0 1.516407 0.100375 0.288930 7 6 0 2.421236 -0.978397 0.140884 8 6 0 3.751858 -0.747703 -0.138267 9 6 0 4.229406 0.561402 -0.242006 10 6 0 3.364535 1.640102 -0.079657 11 6 0 2.021731 1.418021 0.168811 12 1 0 1.364975 2.260117 0.334343 13 1 0 3.741074 2.653204 -0.138517 14 1 0 5.278809 0.736683 -0.445585 15 1 0 4.425738 -1.582433 -0.282353 16 1 0 2.057993 -1.995519 0.177993 17 6 0 -0.867597 0.872869 0.271169 18 6 0 -1.942006 1.168473 1.138423 19 6 0 -2.881692 2.122085 0.793901 20 6 0 -2.800588 2.770063 -0.439276 21 6 0 -1.765438 2.471404 -1.322118 22 6 0 -0.799968 1.544831 -0.969371 23 1 0 -0.020662 1.283163 -1.672017 24 1 0 -1.716837 2.958469 -2.287654 25 1 0 -3.548277 3.504863 -0.711651 26 1 0 -3.678858 2.367495 1.484014 27 1 0 -2.007126 0.693128 2.108533 28 1 0 -0.515863 -0.842790 2.479550 29 1 0 0.616589 -1.894644 1.686710 30 1 0 -2.383527 -1.604536 1.093222 31 1 0 -1.516646 -3.032621 1.595679 32 8 0 -0.448876 -1.810716 -1.125903 33 1 0 -1.965125 -3.579314 -2.145214 34 1 0 -1.743526 -4.519153 -0.648728 35 1 0 -3.123132 -3.441832 -0.787215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5117329 0.3713747 0.2530136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1247.5519713092 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.08D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.06D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000214 -0.000337 0.001315 Ang= -0.16 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) = -733.234362778 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 0.000029425 0.000026888 -0.000058328 2 6 -0.000031783 -0.000033783 0.000065675 3 6 -0.000012736 0.000041161 0.000027682 4 6 0.000007537 -0.000083840 -0.000095465 5 6 -0.000106517 0.000056415 0.000018448 6 6 0.000064723 0.000029000 -0.000008477 7 6 0.000011031 -0.000003817 -0.000024520 8 6 -0.000012550 0.000000320 0.000009887 9 6 -0.000024326 0.000005617 -0.000013131 10 6 0.000027995 0.000001762 -0.000023887 11 6 -0.000036564 -0.000014667 0.000041267 12 1 0.000032808 0.000013986 -0.000008677 13 1 -0.000005833 0.000004793 0.000005971 14 1 0.000002257 -0.000005021 0.000000914 15 1 0.000000082 0.000000973 0.000000601 16 1 -0.000005715 0.000015179 0.000000094 17 6 0.000053398 -0.000074001 0.000020364 18 6 -0.000006842 0.000028840 0.000016680 19 6 0.000027823 -0.000022624 0.000009398 20 6 0.000001190 0.000022893 -0.000016295 21 6 -0.000015350 0.000004419 0.000001582 22 6 0.000043261 0.000007359 -0.000015524 23 1 -0.000026509 -0.000017543 0.000010503 24 1 0.000005502 -0.000003121 0.000000280 25 1 0.000000370 -0.000004345 0.000007508 26 1 -0.000000927 -0.000000030 -0.000000736 27 1 0.000002990 -0.000009620 0.000002761 28 1 -0.000008739 0.000015273 0.000006909 29 1 -0.000014601 0.000001566 -0.000010871 30 1 0.000006266 0.000007437 0.000010922 31 1 0.000017977 -0.000001569 -0.000008855 32 8 0.000004230 -0.000006696 0.000007945 33 1 0.000006246 0.000006340 0.000017337 34 1 -0.000012884 -0.000009110 0.000007233 35 1 -0.000023235 -0.000000432 -0.000005193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106517 RMS 0.000027063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091217 RMS 0.000017283 Search for a local minimum. Step number 47 out of a maximum of 189 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 32 35 43 44 45 46 47 DE= -1.60D-06 DEPred=-1.46D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 2.3320D+00 6.6094D-02 Trust test= 1.09D+00 RLast= 2.20D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 -1 0 -1 -1 1 1 1 0 ITU= 0 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 -1 ITU= 1 0 0 -1 0 1 0 Eigenvalues --- 0.00096 0.00241 0.00717 0.00952 0.01375 Eigenvalues --- 0.01635 0.01693 0.01844 0.01958 0.02032 Eigenvalues --- 0.02044 0.02118 0.02148 0.02165 0.02195 Eigenvalues --- 0.02233 0.02239 0.02242 0.02246 0.02288 Eigenvalues --- 0.02293 0.02324 0.02351 0.02916 0.03785 Eigenvalues --- 0.04016 0.04305 0.04676 0.05336 0.05848 Eigenvalues --- 0.06813 0.07600 0.09063 0.09646 0.12651 Eigenvalues --- 0.14469 0.15461 0.15861 0.15908 0.15970 Eigenvalues --- 0.15989 0.15998 0.16001 0.16008 0.16026 Eigenvalues --- 0.16055 0.16131 0.16179 0.16345 0.20567 Eigenvalues --- 0.21808 0.21953 0.22031 0.22397 0.22586 Eigenvalues --- 0.23099 0.23591 0.24648 0.25176 0.26367 Eigenvalues --- 0.27079 0.28663 0.29316 0.30453 0.30973 Eigenvalues --- 0.31247 0.33324 0.34261 0.34355 0.34376 Eigenvalues --- 0.34561 0.34689 0.35110 0.35310 0.35508 Eigenvalues --- 0.35577 0.35594 0.35608 0.35630 0.35676 Eigenvalues --- 0.35680 0.36606 0.37449 0.38919 0.39072 Eigenvalues --- 0.40116 0.40772 0.43443 0.44849 0.45111 Eigenvalues --- 0.45300 0.45923 0.47416 0.47749 0.48869 Eigenvalues --- 0.49412 0.57853 1.00092 1.25079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.62075273D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98018 0.14882 -0.20330 0.16949 -0.17830 RFO-DIIS coefs: 0.08132 0.05651 -0.05472 Iteration 1 RMS(Cart)= 0.00252713 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83688 0.00002 -0.00013 0.00015 0.00002 2.83690 R2 2.05510 -0.00001 -0.00007 0.00007 0.00001 2.05511 R3 2.06850 0.00001 0.00011 -0.00003 0.00008 2.06858 R4 2.06542 -0.00001 -0.00000 -0.00010 -0.00010 2.06532 R5 2.87076 0.00002 0.00009 -0.00005 0.00004 2.87080 R6 2.29724 0.00001 0.00000 0.00002 0.00002 2.29726 R7 2.90261 -0.00008 -0.00004 -0.00013 -0.00018 2.90243 R8 2.06849 0.00000 -0.00003 0.00005 0.00002 2.06851 R9 2.06452 -0.00001 -0.00003 0.00001 -0.00002 2.06450 R10 2.83712 0.00003 0.00012 -0.00010 0.00002 2.83714 R11 2.07344 0.00001 -0.00001 0.00000 -0.00001 2.07343 R12 2.05550 0.00001 -0.00001 0.00004 0.00003 2.05553 R13 2.72082 -0.00005 -0.00012 -0.00002 -0.00014 2.72067 R14 2.73547 0.00009 0.00007 0.00011 0.00018 2.73565 R15 2.67540 0.00000 -0.00001 0.00002 0.00000 2.67541 R16 2.67646 0.00001 0.00001 0.00004 0.00005 2.67651 R17 2.60597 0.00001 0.00000 0.00002 0.00002 2.60599 R18 2.04218 0.00000 -0.00001 0.00002 0.00001 2.04219 R19 2.64060 -0.00001 0.00000 -0.00002 -0.00002 2.64057 R20 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R21 2.63070 0.00002 0.00001 0.00005 0.00006 2.63075 R22 2.04703 0.00000 -0.00000 0.00000 0.00000 2.04703 R23 2.61451 -0.00002 -0.00001 -0.00003 -0.00005 2.61446 R24 2.04547 0.00000 -0.00000 0.00001 0.00001 2.04547 R25 2.04218 0.00004 0.00000 0.00007 0.00008 2.04225 R26 2.66837 0.00001 -0.00003 0.00002 -0.00001 2.66837 R27 2.66916 0.00001 0.00002 -0.00003 -0.00001 2.66915 R28 2.61239 0.00002 0.00003 0.00002 0.00004 2.61244 R29 2.04519 -0.00001 0.00003 -0.00002 0.00001 2.04521 R30 2.63695 -0.00002 -0.00002 -0.00003 -0.00005 2.63690 R31 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R32 2.63218 0.00001 0.00001 0.00001 0.00003 2.63221 R33 2.04681 0.00000 -0.00000 0.00000 0.00000 2.04681 R34 2.61514 -0.00000 0.00000 -0.00001 -0.00001 2.61513 R35 2.04567 0.00000 0.00000 0.00001 0.00001 2.04568 R36 2.04361 0.00003 -0.00002 0.00010 0.00008 2.04370 A1 1.92837 -0.00003 0.00005 -0.00017 -0.00011 1.92825 A2 1.90549 -0.00000 -0.00057 0.00007 -0.00049 1.90499 A3 1.92973 0.00003 0.00050 0.00013 0.00063 1.93036 A4 1.90949 0.00000 -0.00016 -0.00024 -0.00040 1.90909 A5 1.92600 0.00001 0.00048 -0.00018 0.00031 1.92631 A6 1.86348 -0.00001 -0.00035 0.00041 0.00005 1.86353 A7 2.06926 -0.00004 -0.00012 0.00003 -0.00009 2.06917 A8 2.14124 0.00002 0.00022 -0.00017 0.00005 2.14129 A9 2.07255 0.00002 -0.00009 0.00013 0.00004 2.07259 A10 1.92824 -0.00002 -0.00007 0.00005 -0.00001 1.92824 A11 1.86696 0.00002 -0.00016 -0.00003 -0.00018 1.86678 A12 1.93375 0.00000 0.00023 0.00001 0.00024 1.93399 A13 1.95743 -0.00000 -0.00026 0.00006 -0.00019 1.95724 A14 1.92851 0.00000 0.00018 -0.00001 0.00016 1.92868 A15 1.84676 -0.00001 0.00006 -0.00009 -0.00003 1.84672 A16 2.01331 0.00005 -0.00039 0.00014 -0.00025 2.01306 A17 1.90030 0.00000 0.00003 0.00011 0.00014 1.90043 A18 1.92071 -0.00004 0.00010 -0.00013 -0.00002 1.92069 A19 1.86617 -0.00002 -0.00011 0.00021 0.00009 1.86626 A20 1.91629 -0.00000 0.00026 -0.00015 0.00011 1.91640 A21 1.83808 0.00000 0.00015 -0.00020 -0.00005 1.83803 A22 2.08874 -0.00001 0.00030 0.00000 0.00031 2.08905 A23 2.08073 0.00007 -0.00033 0.00017 -0.00015 2.08058 A24 2.10216 -0.00006 -0.00003 -0.00012 -0.00014 2.10201 A25 2.12237 -0.00004 0.00010 -0.00026 -0.00016 2.12220 A26 2.09731 0.00004 -0.00011 0.00025 0.00014 2.09745 A27 2.06234 0.00001 0.00001 0.00003 0.00004 2.06238 A28 2.10642 -0.00000 -0.00002 0.00001 -0.00000 2.10642 A29 2.09295 0.00000 0.00007 -0.00001 0.00006 2.09301 A30 2.08143 -0.00000 -0.00006 0.00002 -0.00004 2.08139 A31 2.09614 -0.00001 0.00002 -0.00006 -0.00004 2.09610 A32 2.09284 0.00001 -0.00004 0.00007 0.00003 2.09287 A33 2.09419 0.00000 0.00002 -0.00001 0.00001 2.09420 A34 2.10013 0.00001 -0.00001 0.00005 0.00004 2.10017 A35 2.09050 -0.00000 -0.00001 0.00000 -0.00001 2.09050 A36 2.09254 -0.00001 0.00001 -0.00005 -0.00004 2.09251 A37 2.09387 0.00000 -0.00001 0.00001 0.00000 2.09387 A38 2.09762 -0.00001 0.00004 -0.00008 -0.00004 2.09758 A39 2.09166 0.00001 -0.00003 0.00007 0.00004 2.09170 A40 2.10696 -0.00001 0.00001 -0.00005 -0.00004 2.10692 A41 2.08877 -0.00000 0.00003 -0.00006 -0.00003 2.08874 A42 2.08549 0.00001 -0.00003 0.00011 0.00007 2.08556 A43 2.11938 -0.00002 -0.00010 -0.00010 -0.00020 2.11918 A44 2.09632 0.00003 0.00008 0.00010 0.00018 2.09649 A45 2.06720 -0.00001 0.00003 0.00000 0.00003 2.06723 A46 2.10430 0.00001 -0.00002 0.00002 -0.00000 2.10430 A47 2.09945 -0.00000 0.00005 -0.00008 -0.00003 2.09942 A48 2.07769 -0.00000 -0.00002 0.00006 0.00004 2.07773 A49 2.09562 -0.00000 0.00001 -0.00003 -0.00002 2.09560 A50 2.09214 -0.00000 -0.00003 0.00001 -0.00002 2.09212 A51 2.09543 0.00000 0.00002 0.00002 0.00004 2.09546 A52 2.09874 -0.00000 0.00001 -0.00001 0.00000 2.09874 A53 2.09110 0.00001 0.00000 0.00004 0.00004 2.09113 A54 2.09334 -0.00000 -0.00001 -0.00003 -0.00004 2.09330 A55 2.09495 0.00001 -0.00001 0.00004 0.00003 2.09498 A56 2.09696 -0.00001 0.00000 -0.00005 -0.00005 2.09690 A57 2.09126 0.00000 0.00001 0.00001 0.00002 2.09128 A58 2.10482 -0.00000 -0.00002 -0.00003 -0.00005 2.10477 A59 2.08294 -0.00001 0.00001 -0.00006 -0.00005 2.08289 A60 2.09340 0.00001 -0.00000 0.00009 0.00009 2.09350 D1 2.97485 -0.00000 -0.00581 -0.00006 -0.00587 2.96898 D2 -0.14861 -0.00000 -0.00618 0.00004 -0.00614 -0.15475 D3 -1.20761 -0.00002 -0.00633 -0.00042 -0.00675 -1.21436 D4 1.95211 -0.00002 -0.00670 -0.00031 -0.00702 1.94509 D5 0.83752 -0.00001 -0.00682 0.00019 -0.00662 0.83090 D6 -2.28595 -0.00001 -0.00719 0.00030 -0.00689 -2.29283 D7 2.86951 -0.00001 -0.00240 0.00008 -0.00231 2.86720 D8 -1.27861 -0.00001 -0.00282 0.00017 -0.00265 -1.28126 D9 0.72631 -0.00001 -0.00273 0.00005 -0.00267 0.72364 D10 -0.28949 -0.00002 -0.00203 -0.00002 -0.00205 -0.29154 D11 1.84558 -0.00001 -0.00246 0.00007 -0.00239 1.84319 D12 -2.43269 -0.00001 -0.00236 -0.00005 -0.00241 -2.43510 D13 0.81254 0.00001 0.00228 -0.00023 0.00205 0.81459 D14 2.90979 0.00002 0.00189 0.00021 0.00210 2.91190 D15 -1.36702 0.00000 0.00214 -0.00003 0.00211 -1.36492 D16 -1.26855 -0.00000 0.00268 -0.00028 0.00240 -1.26615 D17 0.82871 0.00001 0.00228 0.00017 0.00245 0.83116 D18 2.83507 -0.00001 0.00253 -0.00008 0.00246 2.83753 D19 2.95879 0.00000 0.00265 -0.00019 0.00246 2.96124 D20 -1.22714 0.00001 0.00225 0.00026 0.00251 -1.22463 D21 0.77923 -0.00000 0.00250 0.00001 0.00251 0.78174 D22 -2.31378 0.00002 -0.00012 0.00047 0.00035 -2.31343 D23 0.98980 0.00002 0.00011 0.00012 0.00023 0.99002 D24 1.85357 -0.00001 0.00019 0.00008 0.00027 1.85385 D25 -1.12603 -0.00000 0.00042 -0.00027 0.00015 -1.12589 D26 -0.13193 0.00000 -0.00005 0.00028 0.00023 -0.13170 D27 -3.11154 0.00001 0.00017 -0.00007 0.00011 -3.11143 D28 0.58160 -0.00001 -0.00070 0.00020 -0.00050 0.58110 D29 -2.50710 -0.00001 -0.00075 -0.00021 -0.00095 -2.50806 D30 -2.72400 0.00000 -0.00095 0.00058 -0.00037 -2.72437 D31 0.47048 -0.00000 -0.00099 0.00018 -0.00082 0.46966 D32 0.50783 0.00003 0.00030 0.00084 0.00115 0.50898 D33 -2.60767 0.00002 0.00024 0.00063 0.00087 -2.60680 D34 -2.47050 0.00003 0.00052 0.00047 0.00098 -2.46952 D35 0.69718 0.00002 0.00045 0.00026 0.00070 0.69789 D36 -3.11128 -0.00001 -0.00023 -0.00040 -0.00063 -3.11192 D37 0.10498 -0.00001 -0.00014 -0.00069 -0.00083 0.10415 D38 -0.02156 -0.00000 -0.00019 -0.00000 -0.00019 -0.02175 D39 -3.08848 -0.00001 -0.00010 -0.00028 -0.00039 -3.08886 D40 3.08490 0.00001 0.00011 0.00047 0.00058 3.08548 D41 0.01094 0.00001 0.00010 0.00051 0.00061 0.01156 D42 -0.00561 0.00000 0.00006 0.00009 0.00016 -0.00545 D43 -3.07956 0.00000 0.00005 0.00013 0.00018 -3.07937 D44 0.03071 0.00000 0.00017 -0.00013 0.00004 0.03076 D45 -3.10517 0.00000 0.00014 -0.00003 0.00011 -3.10506 D46 3.09812 0.00000 0.00009 0.00015 0.00024 3.09836 D47 -0.03776 0.00000 0.00006 0.00025 0.00031 -0.03746 D48 -0.01265 0.00000 -0.00003 0.00017 0.00014 -0.01251 D49 3.12436 0.00000 -0.00006 0.00019 0.00012 3.12448 D50 3.12323 0.00000 0.00000 0.00007 0.00008 3.12330 D51 -0.02295 0.00000 -0.00003 0.00009 0.00006 -0.02289 D52 -0.01443 -0.00000 -0.00009 -0.00008 -0.00018 -0.01461 D53 3.11769 -0.00000 0.00002 -0.00028 -0.00026 3.11743 D54 3.13175 -0.00000 -0.00006 -0.00010 -0.00016 3.13159 D55 -0.01932 -0.00000 0.00006 -0.00029 -0.00024 -0.01955 D56 0.02338 -0.00000 0.00008 -0.00005 0.00002 0.02341 D57 3.09746 -0.00000 0.00009 -0.00010 -0.00001 3.09745 D58 -3.10877 -0.00000 -0.00004 0.00014 0.00010 -3.10867 D59 -0.03469 -0.00000 -0.00003 0.00010 0.00007 -0.03462 D60 3.13503 -0.00001 -0.00002 -0.00035 -0.00038 3.13466 D61 0.05756 -0.00001 -0.00007 -0.00039 -0.00045 0.05711 D62 -0.03223 0.00000 0.00004 -0.00014 -0.00010 -0.03233 D63 -3.10970 0.00000 -0.00000 -0.00017 -0.00018 -3.10987 D64 3.11734 0.00001 -0.00003 0.00036 0.00034 3.11767 D65 0.04419 0.00001 0.00011 0.00026 0.00037 0.04456 D66 0.00106 -0.00000 -0.00008 0.00015 0.00007 0.00113 D67 -3.07209 -0.00000 0.00005 0.00005 0.00010 -3.07198 D68 0.03828 0.00000 0.00002 0.00003 0.00005 0.03832 D69 -3.09991 0.00000 -0.00003 0.00004 0.00001 -3.09990 D70 3.11654 -0.00000 0.00006 0.00006 0.00012 3.11666 D71 -0.02165 -0.00000 0.00002 0.00006 0.00008 -0.02157 D72 -0.01292 -0.00000 -0.00003 0.00007 0.00004 -0.01288 D73 3.12423 0.00000 -0.00003 0.00006 0.00003 3.12426 D74 3.12526 -0.00000 0.00001 0.00006 0.00008 3.12534 D75 -0.02078 0.00000 0.00002 0.00005 0.00007 -0.02071 D76 -0.01819 -0.00000 -0.00001 -0.00006 -0.00007 -0.01826 D77 3.11713 0.00000 -0.00001 -0.00005 -0.00006 3.11707 D78 3.12785 -0.00000 -0.00001 -0.00005 -0.00006 3.12779 D79 -0.02001 -0.00000 -0.00001 -0.00004 -0.00005 -0.02006 D80 0.02387 0.00000 0.00007 -0.00006 0.00001 0.02388 D81 3.09661 -0.00000 -0.00007 0.00004 -0.00003 3.09658 D82 -3.11148 0.00000 0.00007 -0.00007 0.00000 -3.11148 D83 -0.03874 -0.00000 -0.00007 0.00003 -0.00004 -0.03878 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.016149 0.001800 NO RMS Displacement 0.002526 0.001200 NO Predicted change in Energy=-5.932202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502279 -1.309826 0.883139 2 6 0 0.890239 -0.654834 2.177024 3 6 0 1.245610 0.822132 2.165313 4 6 0 1.229072 1.390156 3.592221 5 6 0 1.940619 0.561224 4.622089 6 6 0 1.297208 0.278262 5.878569 7 6 0 -0.105541 0.111366 5.972539 8 6 0 -0.706173 -0.124678 7.191249 9 6 0 0.064491 -0.165123 8.356143 10 6 0 1.443207 0.017297 8.293653 11 6 0 2.058500 0.222673 7.071628 12 1 0 3.123239 0.404316 7.035877 13 1 0 2.035027 0.007794 9.199902 14 1 0 -0.414772 -0.335094 9.312612 15 1 0 -1.775489 -0.284090 7.244163 16 1 0 -0.708285 0.099766 5.075637 17 6 0 3.335367 0.229512 4.421303 18 6 0 4.197282 1.080459 3.695462 19 6 0 5.528382 0.750302 3.521355 20 6 0 6.021674 -0.453931 4.024940 21 6 0 5.180852 -1.321597 4.718018 22 6 0 3.856049 -0.981517 4.928573 23 1 0 3.194002 -1.674133 5.430140 24 1 0 5.559687 -2.265675 5.088239 25 1 0 7.061486 -0.715861 3.872160 26 1 0 6.188063 1.429309 2.996258 27 1 0 3.837569 2.029084 3.318576 28 1 0 1.710351 2.376167 3.587583 29 1 0 0.204595 1.572078 3.909282 30 1 0 2.231506 0.909612 1.697843 31 1 0 0.561011 1.380962 1.523001 32 8 0 0.948831 -1.262034 3.228548 33 1 0 0.445399 -2.388996 1.005002 34 1 0 -0.473375 -0.928131 0.565866 35 1 0 1.213261 -1.053074 0.093800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501222 0.000000 3 C 2.596490 1.519163 0.000000 4 C 3.893232 2.509895 1.535900 0.000000 5 C 4.421470 2.925822 2.566487 1.501351 0.000000 6 C 5.301722 3.838974 3.753228 2.543293 1.439718 7 C 5.318949 3.998070 4.101922 3.013704 2.492560 8 C 6.531247 5.288861 5.474116 4.358085 3.751874 9 C 7.572832 6.253253 6.379348 5.144909 4.241532 10 C 7.586983 6.178242 6.184121 4.902454 3.744818 11 C 6.562604 5.108032 5.009198 3.762611 2.475632 12 H 6.903904 5.451287 5.236645 4.051976 2.692505 13 H 8.558854 7.146357 7.125430 5.831515 4.612111 14 H 8.535051 7.260984 7.428318 6.196901 5.324684 15 H 6.833958 5.737547 6.012111 5.016689 4.625936 16 H 4.585788 3.395093 3.579036 2.760250 2.726782 17 C 4.786915 3.434750 3.131737 2.543806 1.447644 18 C 5.222612 4.031554 3.334735 2.986108 2.494148 19 C 6.038710 5.029314 4.492900 4.347241 3.757581 20 C 6.408368 5.457726 5.281793 5.153342 4.247604 21 C 6.049420 5.030962 5.157326 4.923168 3.748777 22 C 5.265083 4.058789 4.207511 3.783078 2.478479 23 H 5.296537 4.114493 4.548260 4.077838 2.687143 24 H 6.646344 5.733561 6.057171 5.861519 4.615876 25 H 7.232582 6.400117 6.253253 6.207312 5.330725 26 H 6.655544 5.751672 5.048463 4.994826 4.630084 27 H 5.310728 4.146481 3.083018 2.699512 2.729868 28 H 4.728637 3.442271 2.157281 1.097209 2.101724 29 H 4.189455 2.903440 2.165077 1.087739 2.131594 30 H 2.929142 2.115680 1.094611 2.196466 2.959257 31 H 2.766444 2.163470 1.092488 2.174410 3.489933 32 O 2.388019 1.215659 2.358452 2.691636 2.499974 33 H 1.087517 2.139821 3.506851 4.646486 4.901306 34 H 1.094648 2.128372 2.928577 4.175118 4.949595 35 H 1.092919 2.145405 2.794390 4.267150 4.862140 6 7 8 9 10 6 C 0.000000 7 C 1.415765 0.000000 8 C 2.428792 1.379033 0.000000 9 C 2.802598 2.405603 1.397332 0.000000 10 C 2.433526 2.791960 2.419770 1.392135 0.000000 11 C 1.416350 2.429704 2.788975 2.403422 1.383514 12 H 2.165558 3.411968 3.868898 3.379837 2.134078 13 H 3.413031 3.874097 3.400943 2.150544 1.082417 14 H 3.885838 3.383938 2.151596 1.083244 2.148149 15 H 3.409187 2.135916 1.082427 2.153179 3.398863 16 H 2.167617 1.080679 2.127486 3.380690 3.871866 17 C 2.506012 3.776260 4.912444 5.131991 4.315136 18 C 3.717514 4.963719 6.141398 6.352432 5.464303 19 C 4.866427 6.177186 7.287208 7.353046 6.324617 20 C 5.127633 6.454104 7.442973 7.370940 6.277446 21 C 4.357650 5.618999 6.496657 6.383614 5.343013 22 C 3.006194 4.240100 5.164083 5.175968 4.259483 23 H 2.758761 3.790671 4.551229 4.542295 3.758447 24 H 5.026427 6.207022 6.947484 6.729688 5.694914 25 H 6.183920 7.514132 8.467726 8.328707 7.186945 26 H 5.792502 7.085525 8.218474 8.292690 7.250505 27 H 4.009037 5.125356 6.346801 6.665414 5.876363 28 H 3.133769 3.756967 5.008016 5.648555 5.270932 29 H 2.597278 2.546938 3.805232 4.776198 4.813960 30 H 4.330125 4.936801 6.314842 7.084064 6.702414 31 H 4.552900 4.674885 6.000145 7.023441 6.962727 32 O 3.084880 3.244597 4.442479 5.317659 5.247512 33 H 5.620631 5.588538 6.687519 7.689601 7.740174 34 H 5.728452 5.517967 6.677982 7.846011 8.017843 35 H 5.936586 6.136344 7.410798 8.388947 8.272614 11 12 13 14 15 11 C 0.000000 12 H 1.080713 0.000000 13 H 2.139222 2.454473 0.000000 14 H 3.383813 4.271741 2.476246 0.000000 15 H 3.871182 4.951244 4.293034 2.476415 0.000000 16 H 3.413823 4.314610 4.954168 4.269333 2.447197 17 C 2.941880 2.628983 4.957323 6.189284 5.861158 18 C 4.087626 3.573389 6.010393 7.404540 7.080203 19 C 4.992285 4.272737 6.708259 8.368860 8.262917 20 C 5.044487 4.266527 6.548799 8.330752 8.437297 21 C 4.203966 3.547536 5.634782 7.307153 7.473186 22 C 3.045314 2.626456 4.747536 6.154476 6.128832 23 H 2.753492 2.627422 4.287564 5.467162 5.469802 24 H 4.731175 4.105901 5.873471 7.567472 7.898069 25 H 6.012263 5.174330 7.360285 9.254077 9.468313 26 H 5.926035 5.173227 7.599579 9.306281 9.186870 27 H 4.529195 4.119279 6.474933 7.720117 7.229621 28 H 4.110634 4.216062 6.100223 6.681545 5.709520 29 H 3.906186 4.433705 5.812755 5.763410 4.299712 30 H 5.420275 5.435542 7.558622 8.157008 6.945689 31 H 5.862710 6.157162 7.936820 8.035859 6.400259 32 O 4.266730 4.690471 6.200754 6.303528 4.950097 33 H 6.799033 7.165533 8.684923 8.600859 6.949107 34 H 7.075287 7.521442 9.039613 8.767023 6.834467 35 H 7.143671 7.346048 9.204446 9.388954 7.787916 16 17 18 19 20 16 H 0.000000 17 C 4.098306 0.000000 18 C 5.189531 1.412039 0.000000 19 C 6.460263 2.427023 1.382441 0.000000 20 C 6.833951 2.800079 2.406515 1.395389 0.000000 21 C 6.068780 2.428949 2.789786 2.417756 1.392905 22 C 4.692968 1.412453 2.426674 2.788576 2.405167 23 H 4.301190 2.159074 3.406385 3.869196 3.385146 24 H 6.699474 3.408572 3.872027 3.398856 2.150919 25 H 7.904616 3.883201 3.385506 2.150141 1.083125 26 H 7.324692 3.407071 2.138642 1.082569 2.152316 27 H 5.241595 2.169486 1.082278 2.129613 3.381512 28 H 3.639520 2.818492 2.806301 4.150324 5.175736 29 H 2.088405 3.444761 4.028518 5.400788 6.160884 30 H 4.550572 3.016335 2.807837 3.770937 4.651881 31 H 3.984193 4.174092 4.246452 5.391282 6.280554 32 O 2.830596 3.056620 4.032086 5.010740 5.198173 33 H 4.908665 5.184555 5.775147 6.482588 6.630184 34 H 4.631392 5.541755 5.970247 6.897328 7.373989 35 H 5.462607 4.987549 5.140848 5.798325 6.239684 21 22 23 24 25 21 C 0.000000 22 C 1.383868 0.000000 23 H 2.139853 1.081478 0.000000 24 H 1.082526 2.139378 2.462374 0.000000 25 H 2.149227 3.385470 4.278203 2.477130 0.000000 26 H 3.398002 3.870944 4.951720 4.292335 2.476252 27 H 3.871680 3.414110 4.311229 4.954024 4.270225 28 H 5.195741 4.204321 4.690540 6.214182 6.186782 29 H 5.812963 4.570877 4.667702 6.692929 7.228623 30 H 4.774766 4.080824 4.640277 5.714370 5.540625 31 H 6.233369 5.294951 5.615334 7.141123 7.222977 32 O 4.486877 3.379451 3.171375 5.072055 6.170664 33 H 6.111493 5.385902 5.258107 6.545531 7.402202 34 H 7.026056 6.146542 6.137372 7.657592 8.231086 35 H 6.098957 5.510397 5.725868 6.730991 6.970757 26 27 28 29 30 26 H 0.000000 27 H 2.447129 0.000000 28 H 4.614771 2.172070 0.000000 29 H 6.054410 3.708947 1.737052 0.000000 30 H 4.196464 2.541541 2.448164 3.072083 0.000000 31 H 5.816918 3.792095 2.563965 2.420309 1.744504 32 O 5.894644 4.379996 3.734344 3.008235 2.950314 33 H 7.177934 6.031490 5.565663 4.917615 3.814580 34 H 7.472555 5.908195 4.981749 4.229553 3.460499 35 H 6.271773 5.175507 4.920703 4.739908 2.731650 31 32 33 34 35 31 H 0.000000 32 O 3.169340 0.000000 33 H 3.807134 2.543156 0.000000 34 H 2.705175 3.037110 1.780761 0.000000 35 H 2.896994 3.152813 1.790136 1.755903 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.065107 -3.566515 -1.062228 2 6 0 -1.239759 -2.460239 -0.471788 3 6 0 -1.422989 -2.122598 0.998001 4 6 0 -0.252343 -1.265860 1.502558 5 6 0 0.130617 -0.115625 0.616921 6 6 0 1.515625 0.102147 0.289634 7 6 0 2.421396 -0.975975 0.142597 8 6 0 3.751806 -0.744381 -0.136880 9 6 0 4.228142 0.565051 -0.241892 10 6 0 3.362354 1.643174 -0.080333 11 6 0 2.019780 1.420167 0.168408 12 1 0 1.362245 2.261823 0.333342 13 1 0 3.738087 2.656533 -0.139961 14 1 0 5.277348 0.741093 -0.445835 15 1 0 4.426417 -1.578635 -0.280289 16 1 0 2.059134 -1.993406 0.180918 17 6 0 -0.868901 0.872715 0.270770 18 6 0 -1.943139 1.168335 1.138223 19 6 0 -2.883318 2.121431 0.793525 20 6 0 -2.802872 2.768761 -0.440008 21 6 0 -1.767929 2.469967 -1.323070 22 6 0 -0.801962 1.543973 -0.970180 23 1 0 -0.022777 1.282114 -1.672956 24 1 0 -1.719911 2.956521 -2.288897 25 1 0 -3.550888 3.503168 -0.712549 26 1 0 -3.680345 2.366871 1.483788 27 1 0 -2.007773 0.693372 2.108561 28 1 0 -0.517293 -0.842457 2.479492 29 1 0 0.616493 -1.893586 1.687655 30 1 0 -2.382851 -1.604426 1.089310 31 1 0 -1.517502 -3.031832 1.596240 32 8 0 -0.445300 -1.813000 -1.125808 33 1 0 -1.960836 -3.582983 -2.144609 34 1 0 -1.729844 -4.523706 -0.650356 35 1 0 -3.115690 -3.453635 -0.782931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5113236 0.3715316 0.2529880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1247.5073351946 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.08D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.07D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000196 0.000118 -0.000523 Ang= 0.07 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) = -733.234363294 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000024246 0.000011585 -0.000044038 2 6 -0.000011085 -0.000025803 0.000059683 3 6 -0.000018208 0.000040836 -0.000001774 4 6 -0.000008668 -0.000102537 -0.000042154 5 6 -0.000043287 0.000070530 0.000044182 6 6 0.000040669 0.000013455 -0.000034176 7 6 -0.000020015 0.000007808 0.000002202 8 6 -0.000003659 0.000000166 -0.000005073 9 6 -0.000011481 0.000003594 -0.000004493 10 6 0.000019328 0.000006279 -0.000015209 11 6 -0.000016556 -0.000006527 0.000029848 12 1 0.000005474 0.000004517 -0.000003853 13 1 -0.000004588 -0.000000750 0.000002601 14 1 0.000001786 -0.000000999 0.000001272 15 1 -0.000000050 0.000004988 0.000000208 16 1 0.000005148 -0.000000081 0.000006899 17 6 0.000013797 -0.000048918 -0.000000333 18 6 0.000006027 0.000021483 0.000001367 19 6 0.000006458 -0.000007646 0.000005691 20 6 -0.000000225 0.000005668 -0.000004625 21 6 -0.000003800 -0.000002480 -0.000000867 22 6 0.000007208 0.000001770 -0.000002599 23 1 -0.000004872 -0.000001789 0.000004274 24 1 0.000001271 -0.000001714 0.000000545 25 1 -0.000000287 -0.000002453 0.000004994 26 1 0.000000471 -0.000000412 0.000000468 27 1 0.000011566 -0.000013045 0.000006522 28 1 0.000004741 0.000008804 -0.000000170 29 1 -0.000006857 0.000001500 -0.000008375 30 1 0.000008592 0.000002496 0.000004308 31 1 0.000001305 -0.000006152 -0.000003178 32 8 0.000018303 0.000020878 -0.000023247 33 1 -0.000001291 -0.000000515 0.000008769 34 1 -0.000010265 -0.000004583 0.000010613 35 1 -0.000011196 0.000000047 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102537 RMS 0.000019954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084582 RMS 0.000013265 Search for a local minimum. Step number 48 out of a maximum of 189 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 32 35 43 44 45 46 47 48 DE= -5.16D-07 DEPred=-5.93D-07 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.88D-02 DXMaxT set to 1.39D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 -1 1 -1 0 -1 -1 1 1 1 ITU= 0 0 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 -1 ITU= -1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00101 0.00255 0.00711 0.00812 0.01346 Eigenvalues --- 0.01625 0.01697 0.01826 0.01959 0.02030 Eigenvalues --- 0.02035 0.02108 0.02148 0.02168 0.02195 Eigenvalues --- 0.02229 0.02239 0.02242 0.02249 0.02288 Eigenvalues --- 0.02293 0.02325 0.02342 0.02927 0.03776 Eigenvalues --- 0.04036 0.04379 0.04798 0.05312 0.05866 Eigenvalues --- 0.06808 0.07331 0.09054 0.09648 0.12668 Eigenvalues --- 0.14568 0.15439 0.15805 0.15933 0.15971 Eigenvalues --- 0.15981 0.15997 0.16001 0.16005 0.16026 Eigenvalues --- 0.16055 0.16154 0.16198 0.16362 0.20876 Eigenvalues --- 0.21781 0.21929 0.22020 0.22393 0.22624 Eigenvalues --- 0.23124 0.23602 0.24262 0.25196 0.25865 Eigenvalues --- 0.27076 0.29055 0.29445 0.30322 0.31160 Eigenvalues --- 0.31213 0.33443 0.34246 0.34335 0.34387 Eigenvalues --- 0.34581 0.34692 0.35111 0.35319 0.35562 Eigenvalues --- 0.35578 0.35598 0.35611 0.35671 0.35679 Eigenvalues --- 0.35803 0.36613 0.37503 0.38906 0.39294 Eigenvalues --- 0.40020 0.40851 0.43597 0.44861 0.45111 Eigenvalues --- 0.45158 0.45932 0.46994 0.47587 0.48861 Eigenvalues --- 0.49476 0.56057 1.00203 1.20301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.97888085D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53200 -0.22486 -0.26228 -0.06419 0.03574 RFO-DIIS coefs: -0.00633 -0.02922 0.05550 -0.03636 Iteration 1 RMS(Cart)= 0.00234385 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83690 0.00002 -0.00008 0.00006 -0.00002 2.83688 R2 2.05511 0.00000 -0.00000 0.00002 0.00001 2.05512 R3 2.06858 0.00001 0.00007 0.00001 0.00008 2.06867 R4 2.06532 -0.00001 -0.00006 -0.00002 -0.00009 2.06523 R5 2.87080 -0.00001 0.00005 -0.00011 -0.00005 2.87075 R6 2.29726 -0.00003 0.00003 -0.00003 -0.00000 2.29726 R7 2.90243 -0.00003 -0.00014 -0.00004 -0.00018 2.90225 R8 2.06851 0.00001 -0.00001 0.00006 0.00005 2.06857 R9 2.06450 -0.00000 -0.00002 -0.00001 -0.00003 2.06447 R10 2.83714 0.00001 0.00001 -0.00002 -0.00001 2.83713 R11 2.07343 0.00001 -0.00003 0.00003 0.00000 2.07343 R12 2.05553 0.00001 0.00005 -0.00001 0.00003 2.05556 R13 2.72067 -0.00003 -0.00004 0.00001 -0.00003 2.72064 R14 2.73565 0.00004 0.00013 0.00007 0.00020 2.73585 R15 2.67541 0.00002 -0.00002 0.00004 0.00001 2.67542 R16 2.67651 0.00001 -0.00005 0.00005 -0.00000 2.67651 R17 2.60599 -0.00000 0.00002 -0.00000 0.00002 2.60601 R18 2.04219 -0.00001 0.00001 -0.00001 -0.00000 2.04218 R19 2.64057 -0.00000 -0.00003 0.00001 -0.00002 2.64055 R20 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R21 2.63075 0.00001 0.00002 0.00000 0.00002 2.63078 R22 2.04703 0.00000 -0.00000 0.00000 0.00000 2.04704 R23 2.61446 -0.00002 -0.00002 -0.00002 -0.00004 2.61442 R24 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R25 2.04225 0.00001 0.00001 -0.00000 0.00001 2.04226 R26 2.66837 0.00001 -0.00006 0.00005 -0.00001 2.66836 R27 2.66915 0.00000 -0.00003 -0.00003 -0.00006 2.66909 R28 2.61244 0.00000 0.00005 0.00001 0.00006 2.61249 R29 2.04521 -0.00002 0.00002 -0.00002 -0.00000 2.04520 R30 2.63690 -0.00001 -0.00005 -0.00001 -0.00006 2.63684 R31 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R32 2.63221 -0.00000 0.00003 -0.00000 0.00003 2.63224 R33 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R34 2.61513 0.00000 -0.00003 0.00002 -0.00002 2.61512 R35 2.04568 0.00000 0.00001 0.00000 0.00001 2.04568 R36 2.04370 0.00001 0.00001 0.00001 0.00002 2.04372 A1 1.92825 -0.00001 0.00001 -0.00002 -0.00001 1.92824 A2 1.90499 -0.00001 -0.00048 -0.00013 -0.00061 1.90438 A3 1.93036 0.00002 0.00048 0.00006 0.00053 1.93089 A4 1.90909 0.00000 -0.00030 -0.00005 -0.00036 1.90873 A5 1.92631 0.00001 0.00032 0.00004 0.00036 1.92667 A6 1.86353 0.00000 -0.00004 0.00011 0.00007 1.86360 A7 2.06917 -0.00002 0.00009 -0.00004 0.00005 2.06921 A8 2.14129 0.00002 0.00006 0.00005 0.00011 2.14140 A9 2.07259 -0.00000 -0.00014 -0.00001 -0.00015 2.07244 A10 1.92824 -0.00000 -0.00022 -0.00003 -0.00025 1.92798 A11 1.86678 -0.00000 -0.00042 0.00011 -0.00032 1.86647 A12 1.93399 0.00001 0.00045 -0.00009 0.00036 1.93435 A13 1.95724 0.00000 -0.00016 0.00002 -0.00014 1.95711 A14 1.92868 -0.00000 0.00033 -0.00004 0.00029 1.92897 A15 1.84672 0.00000 0.00002 0.00003 0.00005 1.84677 A16 2.01306 0.00008 -0.00025 0.00010 -0.00016 2.01291 A17 1.90043 -0.00003 0.00025 -0.00011 0.00013 1.90057 A18 1.92069 -0.00002 0.00002 -0.00001 0.00001 1.92070 A19 1.86626 -0.00002 0.00004 -0.00003 0.00002 1.86627 A20 1.91640 -0.00003 0.00006 0.00004 0.00011 1.91651 A21 1.83803 0.00001 -0.00010 -0.00001 -0.00011 1.83792 A22 2.08905 -0.00002 0.00015 -0.00000 0.00015 2.08920 A23 2.08058 0.00007 -0.00007 -0.00003 -0.00010 2.08049 A24 2.10201 -0.00004 -0.00015 0.00008 -0.00007 2.10194 A25 2.12220 -0.00000 -0.00009 0.00001 -0.00008 2.12212 A26 2.09745 0.00001 0.00007 0.00005 0.00012 2.09757 A27 2.06238 -0.00001 0.00004 -0.00006 -0.00002 2.06236 A28 2.10642 0.00000 0.00000 0.00002 0.00002 2.10644 A29 2.09301 -0.00000 0.00014 -0.00003 0.00011 2.09312 A30 2.08139 -0.00000 -0.00013 0.00001 -0.00012 2.08127 A31 2.09610 -0.00000 -0.00004 0.00001 -0.00003 2.09607 A32 2.09287 0.00000 0.00002 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2.09546 -0.00000 0.00004 -0.00001 0.00003 2.09549 A52 2.09874 -0.00000 0.00000 -0.00001 -0.00001 2.09873 A53 2.09113 0.00000 0.00003 0.00000 0.00004 2.09117 A54 2.09330 -0.00000 -0.00003 0.00000 -0.00003 2.09327 A55 2.09498 0.00000 0.00002 0.00001 0.00003 2.09501 A56 2.09690 -0.00000 -0.00003 -0.00001 -0.00004 2.09687 A57 2.09128 0.00000 0.00002 -0.00001 0.00001 2.09129 A58 2.10477 0.00000 -0.00004 0.00000 -0.00004 2.10474 A59 2.08289 -0.00000 -0.00004 0.00000 -0.00003 2.08285 A60 2.09350 -0.00000 0.00006 0.00000 0.00007 2.09356 D1 2.96898 -0.00000 -0.00545 0.00011 -0.00533 2.96365 D2 -0.15475 0.00000 -0.00564 0.00002 -0.00562 -0.16037 D3 -1.21436 -0.00001 -0.00612 -0.00005 -0.00617 -1.22053 D4 1.94509 -0.00001 -0.00631 -0.00015 -0.00646 1.93863 D5 0.83090 -0.00001 -0.00618 0.00004 -0.00614 0.82476 D6 -2.29283 -0.00000 -0.00637 -0.00006 -0.00643 -2.29926 D7 2.86720 -0.00001 -0.00243 -0.00012 -0.00255 2.86465 D8 -1.28126 -0.00001 -0.00303 -0.00004 -0.00306 -1.28432 D9 0.72364 -0.00001 -0.00301 0.00001 -0.00299 0.72064 D10 -0.29154 -0.00002 -0.00224 -0.00002 -0.00227 -0.29381 D11 1.84319 -0.00002 -0.00284 0.00006 -0.00278 1.84040 D12 -2.43510 -0.00001 -0.00282 0.00011 -0.00272 -2.43782 D13 0.81459 -0.00001 0.00026 0.00007 0.00033 0.81492 D14 2.91190 -0.00000 0.00033 0.00002 0.00035 2.91224 D15 -1.36492 -0.00002 0.00036 -0.00006 0.00030 -1.36462 D16 -1.26615 -0.00001 0.00105 -0.00005 0.00099 -1.26516 D17 0.83116 0.00000 0.00111 -0.00011 0.00101 0.83216 D18 2.83753 -0.00001 0.00114 -0.00018 0.00096 2.83849 D19 2.96124 -0.00001 0.00091 -0.00008 0.00082 2.96206 D20 -1.22463 0.00000 0.00098 -0.00014 0.00084 -1.22380 D21 0.78174 -0.00001 0.00101 -0.00021 0.00079 0.78253 D22 -2.31343 -0.00001 -0.00030 0.00022 -0.00008 -2.31351 D23 0.99002 -0.00002 0.00018 -0.00012 0.00006 0.99008 D24 1.85385 -0.00001 -0.00048 0.00032 -0.00016 1.85368 D25 -1.12589 -0.00002 -0.00001 -0.00002 -0.00002 -1.12591 D26 -0.13170 -0.00000 -0.00042 0.00033 -0.00010 -0.13180 D27 -3.11143 -0.00001 0.00005 -0.00001 0.00004 -3.11139 D28 0.58110 -0.00002 -0.00043 -0.00027 -0.00069 0.58041 D29 -2.50806 -0.00002 -0.00071 -0.00028 -0.00099 -2.50904 D30 -2.72437 0.00000 -0.00090 0.00007 -0.00083 -2.72520 D31 0.46966 0.00000 -0.00118 0.00005 -0.00113 0.46853 D32 0.50898 0.00002 0.00081 0.00036 0.00118 0.51016 D33 -2.60680 0.00002 0.00046 0.00035 0.00082 -2.60598 D34 -2.46952 0.00001 0.00127 0.00003 0.00130 -2.46822 D35 0.69789 0.00001 0.00092 0.00002 0.00093 0.69882 D36 -3.11192 -0.00000 -0.00050 0.00003 -0.00047 -3.11239 D37 0.10415 -0.00000 -0.00078 0.00011 -0.00067 0.10348 D38 -0.02175 -0.00000 -0.00023 0.00005 -0.00017 -0.02192 D39 -3.08886 -0.00000 -0.00050 0.00013 -0.00037 -3.08923 D40 3.08548 0.00000 0.00043 0.00003 0.00046 3.08594 D41 0.01156 0.00000 0.00031 0.00002 0.00033 0.01189 D42 -0.00545 0.00000 0.00016 0.00001 0.00018 -0.00527 D43 -3.07937 0.00000 0.00004 0.00001 0.00005 -3.07933 D44 0.03076 -0.00000 0.00011 -0.00006 0.00005 0.03080 D45 -3.10506 -0.00000 0.00010 -0.00007 0.00002 -3.10504 D46 3.09836 -0.00000 0.00039 -0.00014 0.00025 3.09862 D47 -0.03746 -0.00000 0.00038 -0.00016 0.00023 -0.03723 D48 -0.01251 0.00000 0.00008 0.00000 0.00009 -0.01242 D49 3.12448 0.00000 0.00002 0.00008 0.00010 3.12458 D50 3.12330 0.00000 0.00010 0.00002 0.00011 3.12342 D51 -0.02289 0.00000 0.00003 0.00009 0.00012 -0.02277 D52 -0.01461 -0.00000 -0.00015 0.00006 -0.00008 -0.01469 D53 3.11743 0.00000 -0.00016 0.00009 -0.00007 3.11736 D54 3.13159 -0.00000 -0.00008 -0.00001 -0.00010 3.13149 D55 -0.01955 -0.00000 -0.00010 0.00001 -0.00008 -0.01964 D56 0.02341 -0.00000 0.00002 -0.00007 -0.00005 0.02336 D57 3.09745 -0.00000 0.00014 -0.00006 0.00008 3.09753 D58 -3.10867 -0.00000 0.00004 -0.00010 -0.00006 -3.10873 D59 -0.03462 -0.00000 0.00016 -0.00009 0.00006 -0.03456 D60 3.13466 -0.00000 -0.00030 -0.00007 -0.00036 3.13429 D61 0.05711 -0.00000 -0.00038 0.00001 -0.00036 0.05675 D62 -0.03233 0.00000 0.00005 -0.00006 -0.00001 -0.03233 D63 -3.10987 0.00000 -0.00003 0.00002 -0.00001 -3.10988 D64 3.11767 0.00000 0.00027 0.00004 0.00031 3.11798 D65 0.04456 0.00000 0.00042 -0.00007 0.00035 0.04491 D66 0.00113 -0.00000 -0.00007 0.00003 -0.00004 0.00109 D67 -3.07198 -0.00000 0.00008 -0.00008 0.00000 -3.07198 D68 0.03832 0.00000 -0.00002 0.00004 0.00003 0.03835 D69 -3.09990 0.00000 -0.00004 0.00005 0.00001 -3.09989 D70 3.11666 -0.00000 0.00006 -0.00003 0.00003 3.11669 D71 -0.02157 -0.00000 0.00004 -0.00003 0.00001 -0.02156 D72 -0.01288 -0.00000 0.00000 -0.00000 -0.00000 -0.01288 D73 3.12426 0.00000 0.00003 -0.00001 0.00002 3.12428 D74 3.12534 -0.00000 0.00003 -0.00001 0.00001 3.12535 D75 -0.02071 0.00000 0.00006 -0.00002 0.00004 -0.02067 D76 -0.01826 -0.00000 -0.00002 -0.00002 -0.00005 -0.01831 D77 3.11707 0.00000 -0.00002 0.00000 -0.00001 3.11706 D78 3.12779 -0.00000 -0.00005 -0.00001 -0.00007 3.12772 D79 -0.02006 -0.00000 -0.00005 0.00001 -0.00004 -0.02010 D80 0.02388 0.00000 0.00006 0.00001 0.00007 0.02395 D81 3.09658 0.00000 -0.00010 0.00012 0.00002 3.09660 D82 -3.11148 0.00000 0.00005 -0.00002 0.00004 -3.11144 D83 -0.03878 0.00000 -0.00011 0.00009 -0.00001 -0.03879 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.014682 0.001800 NO RMS Displacement 0.002344 0.001200 NO Predicted change in Energy=-2.439938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499871 -1.310330 0.884199 2 6 0 0.890743 -0.655400 2.177228 3 6 0 1.246640 0.821405 2.164753 4 6 0 1.229610 1.389931 3.591351 5 6 0 1.940826 0.561218 4.621616 6 6 0 1.297272 0.278570 5.878075 7 6 0 -0.105601 0.112596 5.971950 8 6 0 -0.706433 -0.123716 7.190523 9 6 0 0.064192 -0.165293 8.355386 10 6 0 1.443029 0.016361 8.293026 11 6 0 2.058476 0.221994 7.071144 12 1 0 3.123336 0.402968 7.035472 13 1 0 2.034780 0.006037 9.199311 14 1 0 -0.415155 -0.335556 9.311762 15 1 0 -1.775855 -0.282432 7.243335 16 1 0 -0.708470 0.102086 5.075122 17 6 0 3.335734 0.229492 4.421198 18 6 0 4.197916 1.081179 3.696554 19 6 0 5.529222 0.751419 3.523038 20 6 0 6.022404 -0.453090 4.025985 21 6 0 5.181282 -1.321462 4.717845 22 6 0 3.856296 -0.981802 4.927872 23 1 0 3.194015 -1.674904 5.428482 24 1 0 5.560086 -2.265760 5.087546 25 1 0 7.062363 -0.714729 3.873710 26 1 0 6.189086 1.430977 2.998885 27 1 0 3.838247 2.030015 3.320165 28 1 0 1.710876 2.375950 3.586653 29 1 0 0.205013 1.572031 3.907984 30 1 0 2.233032 0.907851 1.698074 31 1 0 0.562993 1.380340 1.521547 32 8 0 0.951038 -1.262377 3.228782 33 1 0 0.448087 -2.389894 1.004895 34 1 0 -0.479219 -0.932580 0.572690 35 1 0 1.205491 -1.049220 0.091549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501212 0.000000 3 C 2.596493 1.519135 0.000000 4 C 3.892634 2.509573 1.535804 0.000000 5 C 4.421236 2.925383 2.566275 1.501345 0.000000 6 C 5.300873 3.838468 3.753132 2.543385 1.439703 7 C 5.317568 3.997804 4.101916 3.013573 2.492495 8 C 6.529390 5.288363 5.474131 4.358145 3.751853 9 C 7.570968 6.252442 6.379317 5.145187 4.241534 10 C 7.585536 6.177319 6.184043 4.902855 3.744853 11 C 6.561673 5.107233 5.009096 3.762984 2.475703 12 H 6.903341 5.450427 5.236505 4.052439 2.692596 13 H 8.557444 7.145346 7.125377 5.832039 4.612196 14 H 8.532953 7.260114 7.428315 6.197230 5.324691 15 H 6.831846 5.737186 6.012148 5.016633 4.625892 16 H 4.584631 3.395447 3.579123 2.759760 2.726764 17 C 4.787852 3.434591 3.131488 2.543821 1.447749 18 C 5.225341 4.032549 3.335256 2.986174 2.494104 19 C 6.042239 5.030490 4.493367 4.347301 3.757610 20 C 6.411244 5.458276 5.281709 5.153301 4.247690 21 C 6.050832 5.030616 5.156701 4.923043 3.748906 22 C 5.265436 4.057966 4.206743 3.782973 2.478655 23 H 5.295454 4.112798 4.547060 4.077640 2.687333 24 H 6.647311 5.732885 6.056329 5.861373 4.616052 25 H 7.235898 6.400817 6.253230 6.207280 5.330811 26 H 6.659867 5.753305 5.049270 4.994908 4.630059 27 H 5.313810 4.147955 3.084176 2.699673 2.729715 28 H 4.728472 3.442119 2.157296 1.097211 2.101732 29 H 4.187866 2.902963 2.165012 1.087757 2.131680 30 H 2.930284 2.115438 1.094638 2.196305 2.958485 31 H 2.765845 2.163694 1.092472 2.174525 3.489958 32 O 2.388079 1.215658 2.358323 2.691430 2.499033 33 H 1.087524 2.139808 3.506479 4.646247 4.900817 34 H 1.094692 2.127949 2.930822 4.174503 4.947914 35 H 1.092874 2.145744 2.792688 4.265989 4.863716 6 7 8 9 10 6 C 0.000000 7 C 1.415772 0.000000 8 C 2.428824 1.379044 0.000000 9 C 2.802600 2.405580 1.397319 0.000000 10 C 2.433512 2.791935 2.419777 1.392148 0.000000 11 C 1.416349 2.429696 2.788994 2.403422 1.383494 12 H 2.165537 3.411953 3.868923 3.379860 2.134090 13 H 3.413034 3.874073 3.400929 2.150530 1.082418 14 H 3.885841 3.383934 2.151599 1.083245 2.148143 15 H 3.409218 2.135935 1.082425 2.153173 3.398874 16 H 2.167690 1.080677 2.127419 3.380626 3.871847 17 C 2.506039 3.776412 4.912539 5.131927 4.314952 18 C 3.717117 4.963451 6.141029 6.351857 5.463588 19 C 4.866127 6.177094 7.286954 7.352448 6.323770 20 C 5.127616 6.454396 7.443120 7.370674 6.276838 21 C 4.357955 5.619647 6.497224 6.383811 5.342866 22 C 3.006665 4.240806 5.164727 5.176349 4.259630 23 H 2.759680 3.791831 4.552414 4.543291 3.759248 24 H 5.026942 6.207959 6.948391 6.730200 5.695028 25 H 6.183883 7.514439 8.467865 8.328367 7.186221 26 H 5.792031 7.085219 8.217973 8.291834 7.249422 27 H 4.008369 5.124685 6.346049 6.664557 5.875476 28 H 3.133798 3.756595 5.007953 5.648920 5.271560 29 H 2.597562 2.546839 3.805437 4.776768 4.814705 30 H 4.329440 4.936360 6.314394 7.083453 6.701660 31 H 4.553284 4.675498 6.000909 7.024182 6.963320 32 O 3.084340 3.245306 4.442876 5.317157 5.246312 33 H 5.620472 5.589335 6.688084 7.689340 7.739304 34 H 5.724502 5.512168 6.670952 7.839285 8.012435 35 H 5.937621 6.135789 7.409956 8.388975 8.273821 11 12 13 14 15 11 C 0.000000 12 H 1.080718 0.000000 13 H 2.139228 2.454528 0.000000 14 H 3.383797 4.271748 2.476189 0.000000 15 H 3.871200 4.951268 4.293017 2.476433 0.000000 16 H 3.413865 4.314654 4.954148 4.269272 2.447103 17 C 2.941710 2.628619 4.957094 6.189190 5.861303 18 C 4.086963 3.572544 6.009612 7.403927 7.079904 19 C 4.991535 4.271639 6.707220 8.368182 8.262785 20 C 5.043953 4.265495 6.547920 8.330392 8.437613 21 C 4.203830 3.546857 5.634383 7.307270 7.473917 22 C 3.045471 2.626175 4.747519 6.154789 6.129569 23 H 2.754271 2.627730 4.288187 5.468074 5.471041 24 H 4.731264 4.105396 5.873284 7.567907 7.899181 25 H 6.011649 5.173193 7.359221 9.253619 9.468652 26 H 5.925105 5.172007 7.598289 9.305324 9.186480 27 H 4.528396 4.118481 6.474052 7.719235 7.228888 28 H 4.111208 4.216877 6.101093 6.682002 5.709257 29 H 3.906854 4.434467 5.813650 5.764054 4.299702 30 H 5.419478 5.434644 7.557852 8.156421 6.945349 31 H 5.863127 6.157433 7.937438 8.036698 6.401084 32 O 4.265386 4.688618 6.199241 6.303026 4.951048 33 H 6.798138 7.164140 8.683694 8.600555 6.950213 34 H 7.071269 7.518620 9.034367 8.759676 6.826527 35 H 7.145510 7.348813 9.206119 9.388725 7.786170 16 17 18 19 20 16 H 0.000000 17 C 4.098712 0.000000 18 C 5.189576 1.412033 0.000000 19 C 6.460604 2.427033 1.382471 0.000000 20 C 6.834733 2.800055 2.406504 1.395358 0.000000 21 C 6.069869 2.428889 2.789754 2.417739 1.392921 22 C 4.693995 1.412422 2.426673 2.788601 2.405194 23 H 4.302552 2.159034 3.406374 3.869231 3.385205 24 H 6.700869 3.408525 3.871997 3.398823 2.150911 25 H 7.905468 3.883177 3.385517 2.150135 1.083124 26 H 7.324820 3.407075 2.138658 1.082569 2.152307 27 H 5.241127 2.169487 1.082275 2.129639 3.381499 28 H 3.638576 2.818495 2.806044 4.150051 5.175496 29 H 2.087439 3.444882 4.028513 5.400814 6.160932 30 H 4.550400 3.015215 2.807977 3.770920 4.650878 31 H 3.984776 4.173790 4.246507 5.391191 6.280036 32 O 2.832790 3.055209 4.031536 5.010163 5.197041 33 H 4.910635 5.183707 5.775344 6.482810 6.629571 34 H 4.625471 5.542138 5.974056 6.902302 7.377416 35 H 5.461205 4.991883 5.146773 5.806210 6.248025 21 22 23 24 25 21 C 0.000000 22 C 1.383859 0.000000 23 H 2.139896 1.081488 0.000000 24 H 1.082529 2.139379 2.462446 0.000000 25 H 2.149222 3.385476 4.278243 2.477081 0.000000 26 H 3.398002 3.870969 4.951756 4.292319 2.476285 27 H 3.871647 3.414101 4.311201 4.953993 4.270241 28 H 5.195592 4.204307 4.690571 6.214062 6.186527 29 H 5.813039 4.571007 4.667830 6.693042 7.228672 30 H 4.772947 4.078893 4.637893 5.712233 5.539729 31 H 6.232547 5.294206 5.614351 7.140121 7.222451 32 O 4.485060 3.377300 3.168565 5.070020 6.169614 33 H 6.109884 5.384085 5.255422 6.543392 7.401684 34 H 7.026721 6.145464 6.133711 7.657317 8.235269 35 H 6.106034 5.515554 5.729622 6.738134 6.979941 26 27 28 29 30 26 H 0.000000 27 H 2.447144 0.000000 28 H 4.614414 2.171726 0.000000 29 H 6.054377 3.708863 1.736998 0.000000 30 H 4.197158 2.543058 2.448406 3.072083 0.000000 31 H 5.817045 3.792676 2.563891 2.420738 1.744546 32 O 5.894417 4.379973 3.734013 3.008611 2.948977 33 H 7.178727 6.032350 5.565374 4.917709 3.813351 34 H 7.479246 5.913214 4.982656 4.226753 3.465542 35 H 6.280143 5.180449 4.919651 4.736781 2.732561 31 32 33 34 35 31 H 0.000000 32 O 3.170045 0.000000 33 H 3.807203 2.543605 0.000000 34 H 2.708530 3.034671 1.780579 0.000000 35 H 2.891446 3.154745 1.790326 1.755947 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.059538 -3.569955 -1.062239 2 6 0 -1.237599 -2.461035 -0.472027 3 6 0 -1.422123 -2.123333 0.997558 4 6 0 -0.252184 -1.266055 1.502546 5 6 0 0.130346 -0.115665 0.616932 6 6 0 1.515259 0.103130 0.289992 7 6 0 2.421989 -0.974353 0.144116 8 6 0 3.752213 -0.741913 -0.135595 9 6 0 4.227394 0.567817 -0.241942 10 6 0 3.360679 1.645363 -0.081388 11 6 0 2.018316 1.421459 0.167575 12 1 0 1.360021 2.262694 0.331656 13 1 0 3.735590 2.658970 -0.141995 14 1 0 5.276426 0.744596 -0.446150 15 1 0 4.427552 -1.575727 -0.278124 16 1 0 2.060765 -1.992103 0.183684 17 6 0 -0.869808 0.872096 0.270526 18 6 0 -1.943523 1.167897 1.138556 19 6 0 -2.884146 2.120652 0.794013 20 6 0 -2.804652 2.767357 -0.439875 21 6 0 -1.770226 2.468309 -1.323480 22 6 0 -0.803802 1.542733 -0.970774 23 1 0 -0.024999 1.280648 -1.673905 24 1 0 -1.722985 2.954392 -2.289586 25 1 0 -3.552963 3.501499 -0.712316 26 1 0 -3.680756 2.366255 1.484700 27 1 0 -2.007415 0.693386 2.109163 28 1 0 -0.517588 -0.842756 2.479403 29 1 0 0.616917 -1.893342 1.687994 30 1 0 -2.382122 -1.605147 1.087654 31 1 0 -1.517161 -3.032307 1.596081 32 8 0 -0.444651 -1.811830 -1.125930 33 1 0 -1.959182 -3.583138 -2.145042 34 1 0 -1.716894 -4.526274 -0.654320 35 1 0 -3.109586 -3.464032 -0.778421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5112040 0.3716119 0.2530083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1247.5320434285 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.08D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.07D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000061 0.000025 -0.000389 Ang= 0.05 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) = -733.234363384 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 0.000023026 0.000000688 -0.000025276 2 6 -0.000003954 0.000000014 0.000028340 3 6 -0.000002194 0.000029956 -0.000018164 4 6 -0.000015857 -0.000058129 0.000000429 5 6 -0.000010154 0.000041142 0.000043865 6 6 0.000016325 0.000004908 -0.000050092 7 6 -0.000030224 0.000005701 0.000015710 8 6 0.000001748 0.000004936 -0.000010919 9 6 -0.000004392 -0.000000311 0.000000881 10 6 0.000011130 0.000006092 -0.000005246 11 6 -0.000003036 -0.000005202 0.000017003 12 1 0.000000335 0.000002558 0.000000475 13 1 -0.000001837 -0.000000833 -0.000000119 14 1 -0.000000558 0.000002049 0.000000065 15 1 -0.000001033 0.000006161 -0.000000132 16 1 0.000010842 -0.000009258 0.000003618 17 6 0.000018276 0.000003847 -0.000005173 18 6 0.000006707 0.000000733 0.000005471 19 6 -0.000004143 -0.000002057 0.000002699 20 6 -0.000000014 -0.000006525 0.000003340 21 6 0.000009531 -0.000003694 -0.000004300 22 6 -0.000012718 0.000007069 -0.000001868 23 1 0.000001041 0.000000180 0.000006463 24 1 -0.000001407 -0.000001011 0.000001331 25 1 -0.000000395 -0.000000812 0.000002682 26 1 0.000001164 -0.000000929 0.000000885 27 1 0.000011015 -0.000011283 0.000005092 28 1 0.000010852 0.000003900 -0.000006234 29 1 0.000002077 -0.000002646 -0.000008914 30 1 0.000002309 0.000005540 0.000000045 31 1 -0.000010891 -0.000009308 0.000003850 32 8 -0.000008580 -0.000001470 -0.000018343 33 1 -0.000004544 -0.000002988 0.000000547 34 1 -0.000006565 -0.000004284 0.000007987 35 1 -0.000003882 -0.000004734 0.000004004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058129 RMS 0.000013042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084609 RMS 0.000012184 Search for a local minimum. Step number 49 out of a maximum of 189 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 32 35 43 44 45 46 47 48 49 DE= -8.97D-08 DEPred=-2.44D-07 R= 3.68D-01 Trust test= 3.68D-01 RLast= 1.68D-02 DXMaxT set to 1.39D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 -1 0 -1 -1 1 1 ITU= 1 0 0 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 1 1 -1 0 ITU= -1 -1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00103 0.00252 0.00718 0.00795 0.01340 Eigenvalues --- 0.01636 0.01701 0.01823 0.01967 0.02031 Eigenvalues --- 0.02048 0.02109 0.02159 0.02166 0.02195 Eigenvalues --- 0.02226 0.02240 0.02243 0.02250 0.02289 Eigenvalues --- 0.02293 0.02329 0.02350 0.02958 0.03753 Eigenvalues --- 0.04035 0.04280 0.04862 0.05286 0.05887 Eigenvalues --- 0.06812 0.07063 0.09052 0.09680 0.12622 Eigenvalues --- 0.14686 0.15426 0.15794 0.15928 0.15970 Eigenvalues --- 0.15976 0.15997 0.16001 0.16005 0.16024 Eigenvalues --- 0.16057 0.16160 0.16174 0.16356 0.20882 Eigenvalues --- 0.21761 0.21931 0.22021 0.22270 0.22598 Eigenvalues --- 0.23122 0.23604 0.24182 0.25412 0.25780 Eigenvalues --- 0.27061 0.29027 0.29519 0.30115 0.31092 Eigenvalues --- 0.31194 0.33366 0.34245 0.34303 0.34406 Eigenvalues --- 0.34539 0.34684 0.35062 0.35329 0.35570 Eigenvalues --- 0.35578 0.35599 0.35612 0.35672 0.35679 Eigenvalues --- 0.35999 0.36618 0.37507 0.38900 0.39177 Eigenvalues --- 0.40030 0.40900 0.43736 0.44876 0.45105 Eigenvalues --- 0.45121 0.45974 0.46827 0.47569 0.48863 Eigenvalues --- 0.49469 0.55216 1.00152 1.16021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.98479133D-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: 0.87219 0.18825 -0.00350 -0.04182 -0.01451 RFO-DIIS coefs: -0.00060 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023961 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83688 0.00001 -0.00002 0.00006 0.00005 2.83693 R2 2.05512 0.00000 -0.00001 0.00002 0.00001 2.05513 R3 2.06867 0.00000 -0.00001 -0.00000 -0.00001 2.06866 R4 2.06523 -0.00001 0.00001 -0.00003 -0.00001 2.06522 R5 2.87075 0.00001 0.00004 -0.00002 0.00002 2.87077 R6 2.29726 -0.00002 0.00000 -0.00002 -0.00001 2.29725 R7 2.90225 0.00001 0.00001 -0.00003 -0.00002 2.90223 R8 2.06857 0.00000 -0.00001 0.00002 0.00000 2.06857 R9 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06448 R10 2.83713 0.00001 0.00002 -0.00006 -0.00005 2.83709 R11 2.07343 0.00001 0.00000 0.00002 0.00002 2.07345 R12 2.05556 -0.00000 -0.00000 0.00001 0.00000 2.05556 R13 2.72064 -0.00002 -0.00001 -0.00006 -0.00006 2.72058 R14 2.73585 0.00003 0.00001 0.00003 0.00003 2.73588 R15 2.67542 0.00002 -0.00001 0.00002 0.00002 2.67544 R16 2.67651 0.00001 0.00000 0.00002 0.00002 2.67653 R17 2.60601 -0.00001 0.00000 -0.00001 -0.00001 2.60601 R18 2.04218 -0.00001 0.00000 -0.00000 -0.00000 2.04218 R19 2.64055 0.00000 -0.00000 0.00000 -0.00000 2.64055 R20 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R21 2.63078 0.00000 0.00000 0.00001 0.00001 2.63079 R22 2.04704 0.00000 -0.00000 0.00000 0.00000 2.04704 R23 2.61442 -0.00001 0.00000 -0.00002 -0.00002 2.61440 R24 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R25 2.04226 0.00000 -0.00000 0.00001 0.00000 2.04226 R26 2.66836 -0.00000 -0.00002 0.00001 -0.00001 2.66835 R27 2.66909 -0.00000 0.00001 -0.00002 -0.00001 2.66908 R28 2.61249 0.00000 0.00001 -0.00000 0.00000 2.61249 R29 2.04520 -0.00001 0.00000 -0.00001 -0.00001 2.04520 R30 2.63684 0.00000 -0.00001 0.00000 -0.00000 2.63684 R31 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R32 2.63224 -0.00001 0.00000 -0.00001 -0.00000 2.63223 R33 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 R34 2.61512 0.00001 -0.00000 0.00001 0.00000 2.61512 R35 2.04568 -0.00000 0.00000 0.00000 0.00000 2.04568 R36 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 A1 1.92824 0.00000 0.00002 -0.00004 -0.00003 1.92822 A2 1.90438 -0.00001 0.00006 -0.00003 0.00003 1.90441 A3 1.93089 0.00001 -0.00005 0.00004 -0.00001 1.93089 A4 1.90873 -0.00000 0.00004 -0.00007 -0.00003 1.90870 A5 1.92667 -0.00000 -0.00002 -0.00002 -0.00005 1.92662 A6 1.86360 0.00001 -0.00004 0.00012 0.00008 1.86368 A7 2.06921 -0.00001 0.00000 -0.00002 -0.00002 2.06919 A8 2.14140 -0.00001 -0.00001 -0.00001 -0.00002 2.14137 A9 2.07244 0.00002 0.00001 0.00003 0.00004 2.07249 A10 1.92798 0.00003 0.00002 0.00003 0.00005 1.92804 A11 1.86647 -0.00000 0.00001 0.00001 0.00002 1.86649 A12 1.93435 -0.00002 -0.00004 0.00001 -0.00004 1.93431 A13 1.95711 -0.00001 0.00001 -0.00000 0.00000 1.95711 A14 1.92897 -0.00001 -0.00001 -0.00002 -0.00003 1.92894 A15 1.84677 0.00001 0.00001 -0.00002 -0.00001 1.84676 A16 2.01291 0.00008 -0.00001 0.00011 0.00010 2.01300 A17 1.90057 -0.00003 0.00001 -0.00004 -0.00003 1.90054 A18 1.92070 -0.00003 0.00002 -0.00005 -0.00003 1.92067 A19 1.86627 -0.00002 -0.00003 0.00000 -0.00003 1.86624 A20 1.91651 -0.00003 0.00000 0.00000 0.00001 1.91651 A21 1.83792 0.00001 0.00001 -0.00004 -0.00003 1.83789 A22 2.08920 -0.00002 0.00001 0.00001 0.00002 2.08922 A23 2.08049 0.00006 -0.00002 0.00004 0.00002 2.08051 A24 2.10194 -0.00004 -0.00001 -0.00002 -0.00002 2.10192 A25 2.12212 0.00002 0.00000 0.00000 0.00000 2.12212 A26 2.09757 -0.00001 -0.00000 0.00001 0.00001 2.09758 A27 2.06236 -0.00001 -0.00000 -0.00001 -0.00001 2.06235 A28 2.10644 0.00000 0.00000 0.00001 0.00001 2.10645 A29 2.09312 -0.00001 0.00001 -0.00002 -0.00000 2.09311 A30 2.08127 0.00000 -0.00001 0.00000 -0.00000 2.08126 A31 2.09607 0.00000 0.00000 -0.00001 -0.00001 2.09607 A32 2.09289 -0.00000 -0.00001 0.00001 0.00001 2.09289 A33 2.09421 -0.00000 0.00000 -0.00000 0.00000 2.09421 A34 2.10018 0.00000 -0.00000 0.00001 0.00001 2.10019 A35 2.09052 0.00000 -0.00000 0.00001 0.00000 2.09052 A36 2.09248 -0.00000 0.00001 -0.00002 -0.00001 2.09246 A37 2.09388 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A38 2.09753 -0.00000 0.00001 -0.00002 -0.00001 2.09752 A39 2.09173 0.00000 -0.00001 0.00002 0.00001 2.09175 A40 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A41 2.08870 -0.00000 0.00001 -0.00002 -0.00002 2.08869 A42 2.08560 -0.00000 -0.00001 0.00002 0.00001 2.08561 A43 2.11899 0.00005 0.00001 -0.00001 -0.00000 2.11899 A44 2.09665 -0.00004 -0.00001 0.00000 -0.00000 2.09665 A45 2.06727 -0.00001 -0.00000 0.00001 0.00001 2.06728 A46 2.10428 0.00000 0.00000 -0.00001 -0.00001 2.10427 A47 2.09943 0.00000 0.00000 -0.00000 0.00000 2.09943 A48 2.07773 -0.00001 -0.00001 0.00001 0.00001 2.07774 A49 2.09558 0.00001 0.00000 0.00000 0.00000 2.09559 A50 2.09210 -0.00000 -0.00001 0.00000 -0.00000 2.09210 A51 2.09549 -0.00000 0.00001 -0.00001 0.00000 2.09549 A52 2.09873 -0.00000 -0.00000 0.00000 -0.00000 2.09873 A53 2.09117 0.00000 0.00000 0.00000 0.00001 2.09118 A54 2.09327 0.00000 0.00000 -0.00001 -0.00000 2.09327 A55 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A56 2.09687 0.00000 0.00000 -0.00000 -0.00000 2.09686 A57 2.09129 0.00000 -0.00000 0.00000 0.00000 2.09129 A58 2.10474 0.00001 0.00000 -0.00000 -0.00000 2.10473 A59 2.08285 -0.00000 -0.00000 -0.00000 -0.00000 2.08285 A60 2.09356 -0.00001 -0.00000 0.00000 0.00000 2.09357 D1 2.96365 0.00000 0.00036 0.00003 0.00039 2.96404 D2 -0.16037 0.00000 0.00040 0.00001 0.00041 -0.15996 D3 -1.22053 -0.00001 0.00046 -0.00010 0.00036 -1.22018 D4 1.93863 -0.00001 0.00049 -0.00012 0.00037 1.93900 D5 0.82476 -0.00000 0.00042 0.00005 0.00047 0.82523 D6 -2.29926 -0.00000 0.00045 0.00003 0.00048 -2.29878 D7 2.86465 0.00000 0.00015 0.00006 0.00021 2.86486 D8 -1.28432 0.00000 0.00018 0.00008 0.00026 -1.28407 D9 0.72064 0.00000 0.00017 0.00007 0.00024 0.72088 D10 -0.29381 0.00000 0.00012 0.00008 0.00020 -0.29361 D11 1.84040 0.00000 0.00015 0.00010 0.00024 1.84064 D12 -2.43782 0.00000 0.00014 0.00008 0.00023 -2.43759 D13 0.81492 0.00000 0.00001 -0.00003 -0.00002 0.81490 D14 2.91224 0.00001 -0.00003 0.00002 -0.00001 2.91223 D15 -1.36462 -0.00000 -0.00001 -0.00008 -0.00008 -1.36470 D16 -1.26516 -0.00000 -0.00002 -0.00006 -0.00008 -1.26524 D17 0.83216 0.00000 -0.00007 -0.00001 -0.00008 0.83209 D18 2.83849 -0.00001 -0.00004 -0.00010 -0.00014 2.83834 D19 2.96206 -0.00000 -0.00003 -0.00002 -0.00005 2.96201 D20 -1.22380 0.00000 -0.00008 0.00003 -0.00005 -1.22384 D21 0.78253 -0.00001 -0.00005 -0.00006 -0.00011 0.78241 D22 -2.31351 -0.00000 -0.00016 0.00015 -0.00001 -2.31352 D23 0.99008 -0.00001 -0.00009 -0.00007 -0.00016 0.98992 D24 1.85368 -0.00000 -0.00014 0.00013 -0.00001 1.85367 D25 -1.12591 -0.00001 -0.00007 -0.00010 -0.00016 -1.12608 D26 -0.13180 0.00000 -0.00013 0.00017 0.00004 -0.13176 D27 -3.11139 0.00000 -0.00006 -0.00006 -0.00011 -3.11151 D28 0.58041 -0.00001 -0.00007 -0.00013 -0.00020 0.58021 D29 -2.50904 -0.00001 -0.00007 -0.00019 -0.00025 -2.50930 D30 -2.72520 0.00000 -0.00014 0.00010 -0.00004 -2.72524 D31 0.46853 0.00000 -0.00014 0.00004 -0.00010 0.46843 D32 0.51016 0.00001 0.00001 0.00031 0.00032 0.51049 D33 -2.60598 0.00001 0.00001 0.00029 0.00030 -2.60568 D34 -2.46822 0.00000 0.00008 0.00008 0.00017 -2.46805 D35 0.69882 0.00000 0.00008 0.00006 0.00014 0.69896 D36 -3.11239 0.00000 -0.00002 -0.00003 -0.00005 -3.11243 D37 0.10348 0.00001 -0.00006 0.00005 -0.00001 0.10347 D38 -0.02192 0.00000 -0.00002 0.00003 0.00001 -0.02191 D39 -3.08923 0.00000 -0.00006 0.00011 0.00005 -3.08918 D40 3.08594 -0.00000 0.00001 0.00006 0.00008 3.08602 D41 0.01189 -0.00000 0.00001 0.00006 0.00007 0.01196 D42 -0.00527 -0.00000 0.00001 0.00000 0.00002 -0.00526 D43 -3.07933 -0.00000 0.00001 0.00000 0.00001 -3.07932 D44 0.03080 -0.00000 0.00001 -0.00004 -0.00004 0.03077 D45 -3.10504 -0.00000 0.00000 -0.00003 -0.00003 -3.10507 D46 3.09862 -0.00001 0.00005 -0.00012 -0.00007 3.09854 D47 -0.03723 -0.00000 0.00005 -0.00011 -0.00007 -0.03730 D48 -0.01242 0.00000 0.00001 0.00002 0.00003 -0.01239 D49 3.12458 0.00000 -0.00001 0.00005 0.00003 3.12461 D50 3.12342 0.00000 0.00001 0.00001 0.00002 3.12344 D51 -0.02277 0.00000 -0.00001 0.00004 0.00003 -0.02274 D52 -0.01469 0.00000 -0.00001 0.00001 -0.00000 -0.01469 D53 3.11736 0.00000 -0.00002 0.00002 0.00000 3.11737 D54 3.13149 0.00000 0.00001 -0.00001 -0.00000 3.13149 D55 -0.01964 0.00000 0.00000 -0.00000 0.00000 -0.01964 D56 0.02336 -0.00000 -0.00000 -0.00002 -0.00002 0.02333 D57 3.09753 -0.00000 0.00000 -0.00002 -0.00002 3.09751 D58 -3.10873 -0.00000 0.00001 -0.00004 -0.00003 -3.10876 D59 -0.03456 -0.00000 0.00001 -0.00003 -0.00002 -0.03458 D60 3.13429 0.00000 0.00000 -0.00001 -0.00001 3.13428 D61 0.05675 0.00000 -0.00001 -0.00001 -0.00001 0.05673 D62 -0.03233 0.00000 0.00000 0.00001 0.00002 -0.03232 D63 -3.10988 0.00000 -0.00001 0.00002 0.00001 -3.10987 D64 3.11798 -0.00000 0.00001 -0.00004 -0.00003 3.11795 D65 0.04491 -0.00000 0.00002 -0.00002 -0.00001 0.04491 D66 0.00109 -0.00000 0.00000 -0.00006 -0.00006 0.00104 D67 -3.07198 -0.00000 0.00001 -0.00004 -0.00003 -3.07201 D68 0.03835 0.00000 -0.00001 0.00003 0.00002 0.03837 D69 -3.09989 0.00000 -0.00001 0.00002 0.00001 -3.09988 D70 3.11669 -0.00000 0.00000 0.00002 0.00002 3.11671 D71 -0.02156 -0.00000 0.00000 0.00001 0.00001 -0.02154 D72 -0.01288 -0.00000 0.00000 -0.00002 -0.00002 -0.01290 D73 3.12428 0.00000 0.00000 -0.00000 -0.00000 3.12428 D74 3.12535 -0.00000 0.00000 -0.00001 -0.00001 3.12535 D75 -0.02067 0.00000 0.00000 0.00001 0.00001 -0.02066 D76 -0.01831 -0.00000 0.00000 -0.00003 -0.00002 -0.01833 D77 3.11706 0.00000 0.00000 -0.00000 -0.00000 3.11706 D78 3.12772 -0.00000 0.00000 -0.00004 -0.00004 3.12768 D79 -0.02010 -0.00000 0.00000 -0.00002 -0.00002 -0.02011 D80 0.02395 0.00000 -0.00001 0.00006 0.00006 0.02401 D81 3.09660 0.00000 -0.00002 0.00005 0.00004 3.09663 D82 -3.11144 0.00000 -0.00000 0.00004 0.00004 -3.11140 D83 -0.03879 0.00000 -0.00001 0.00003 0.00002 -0.03877 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.971861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5012 -DE/DX = 0.0 ! ! R2 R(1,33) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,34) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,35) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5191 -DE/DX = 0.0 ! ! R6 R(2,32) 1.2157 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5358 -DE/DX = 0.0 ! ! R8 R(3,30) 1.0946 -DE/DX = 0.0 ! ! R9 R(3,31) 1.0925 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5013 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0972 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0878 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4397 -DE/DX = 0.0 ! ! R14 R(5,17) 1.4477 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4158 -DE/DX = 0.0 ! ! R16 R(6,11) 1.4163 -DE/DX = 0.0 ! ! R17 R(7,8) 1.379 -DE/DX = 0.0 ! ! R18 R(7,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3973 -DE/DX = 0.0 ! ! R20 R(8,15) 1.0824 -DE/DX = 0.0 ! ! R21 R(9,10) 1.3921 -DE/DX = 0.0 ! ! R22 R(9,14) 1.0832 -DE/DX = 0.0 ! ! R23 R(10,11) 1.3835 -DE/DX = 0.0 ! ! R24 R(10,13) 1.0824 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R26 R(17,18) 1.412 -DE/DX = 0.0 ! ! R27 R(17,22) 1.4124 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3825 -DE/DX = 0.0 ! ! R29 R(18,27) 1.0823 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3954 -DE/DX = 0.0 ! ! R31 R(19,26) 1.0826 -DE/DX = 0.0 ! ! R32 R(20,21) 1.3929 -DE/DX = 0.0 ! ! R33 R(20,25) 1.0831 -DE/DX = 0.0 ! ! R34 R(21,22) 1.3839 -DE/DX = 0.0 ! ! R35 R(21,24) 1.0825 -DE/DX = 0.0 ! ! R36 R(22,23) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,33) 110.48 -DE/DX = 0.0 ! ! A2 A(2,1,34) 109.113 -DE/DX = 0.0 ! ! A3 A(2,1,35) 110.6321 -DE/DX = 0.0 ! ! A4 A(33,1,34) 109.3624 -DE/DX = 0.0 ! ! A5 A(33,1,35) 110.3901 -DE/DX = 0.0 ! ! A6 A(34,1,35) 106.7764 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5573 -DE/DX = 0.0 ! ! A8 A(1,2,32) 122.693 -DE/DX = 0.0 ! ! A9 A(3,2,32) 118.7423 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.4654 -DE/DX = 0.0 ! ! A11 A(2,3,30) 106.9407 -DE/DX = 0.0 ! ! A12 A(2,3,31) 110.8301 -DE/DX = 0.0 ! ! A13 A(4,3,30) 112.134 -DE/DX = 0.0 ! ! A14 A(4,3,31) 110.5218 -DE/DX = 0.0 ! ! A15 A(30,3,31) 105.8123 -DE/DX = 0.0 ! ! A16 A(3,4,5) 115.331 -DE/DX = 0.0001 ! ! A17 A(3,4,28) 108.8944 -DE/DX = 0.0 ! ! A18 A(3,4,29) 110.0479 -DE/DX = 0.0 ! ! A19 A(5,4,28) 106.9295 -DE/DX = 0.0 ! ! A20 A(5,4,29) 109.8079 -DE/DX = 0.0 ! ! A21 A(28,4,29) 105.3052 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.7025 -DE/DX = 0.0 ! ! A23 A(4,5,17) 119.2032 -DE/DX = 0.0001 ! ! A24 A(6,5,17) 120.4323 -DE/DX = 0.0 ! ! A25 A(5,6,7) 121.5885 -DE/DX = 0.0 ! ! A26 A(5,6,11) 120.1817 -DE/DX = 0.0 ! ! A27 A(7,6,11) 118.1647 -DE/DX = 0.0 ! ! A28 A(6,7,8) 120.6903 -DE/DX = 0.0 ! ! A29 A(6,7,16) 119.9268 -DE/DX = 0.0 ! ! A30 A(8,7,16) 119.2478 -DE/DX = 0.0 ! ! A31 A(7,8,9) 120.0961 -DE/DX = 0.0 ! ! A32 A(7,8,15) 119.9136 -DE/DX = 0.0 ! ! A33 A(9,8,15) 119.9895 -DE/DX = 0.0 ! ! A34 A(8,9,10) 120.3317 -DE/DX = 0.0 ! ! A35 A(8,9,14) 119.7778 -DE/DX = 0.0 ! ! A36 A(10,9,14) 119.89 -DE/DX = 0.0 ! ! A37 A(9,10,11) 119.9704 -DE/DX = 0.0 ! ! A38 A(9,10,13) 120.1799 -DE/DX = 0.0 ! ! A39 A(11,10,13) 119.8475 -DE/DX = 0.0 ! ! A40 A(6,11,10) 120.7179 -DE/DX = 0.0 ! ! A41 A(6,11,12) 119.6738 -DE/DX = 0.0 ! ! A42 A(10,11,12) 119.4961 -DE/DX = 0.0 ! ! A43 A(5,17,18) 121.4093 -DE/DX = 0.0 ! ! A44 A(5,17,22) 120.1292 -DE/DX = 0.0 ! ! A45 A(18,17,22) 118.4459 -DE/DX = 0.0 ! ! A46 A(17,18,19) 120.5664 -DE/DX = 0.0 ! ! A47 A(17,18,27) 120.2885 -DE/DX = 0.0 ! ! A48 A(19,18,27) 119.0451 -DE/DX = 0.0 ! ! A49 A(18,19,20) 120.0681 -DE/DX = 0.0 ! ! A50 A(18,19,26) 119.8687 -DE/DX = 0.0 ! ! A51 A(20,19,26) 120.0629 -DE/DX = 0.0 ! ! A52 A(19,20,21) 120.2485 -DE/DX = 0.0 ! ! A53 A(19,20,25) 119.8153 -DE/DX = 0.0 ! ! A54 A(21,20,25) 119.9357 -DE/DX = 0.0 ! ! A55 A(20,21,22) 120.0354 -DE/DX = 0.0 ! ! A56 A(20,21,24) 120.1415 -DE/DX = 0.0 ! ! A57 A(22,21,24) 119.8222 -DE/DX = 0.0 ! ! A58 A(17,22,21) 120.5925 -DE/DX = 0.0 ! ! A59 A(17,22,23) 119.3386 -DE/DX = 0.0 ! ! A60 A(21,22,23) 119.9523 -DE/DX = 0.0 ! ! D1 D(33,1,2,3) 169.8047 -DE/DX = 0.0 ! ! D2 D(33,1,2,32) -9.1884 -DE/DX = 0.0 ! ! D3 D(34,1,2,3) -69.9313 -DE/DX = 0.0 ! ! D4 D(34,1,2,32) 111.0756 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 47.2551 -DE/DX = 0.0 ! ! D6 D(35,1,2,32) -131.738 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 164.1325 -DE/DX = 0.0 ! ! D8 D(1,2,3,30) -73.5863 -DE/DX = 0.0 ! ! D9 D(1,2,3,31) 41.2897 -DE/DX = 0.0 ! ! D10 D(32,2,3,4) -16.8339 -DE/DX = 0.0 ! ! D11 D(32,2,3,30) 105.4473 -DE/DX = 0.0 ! ! D12 D(32,2,3,31) -139.6767 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 46.6914 -DE/DX = 0.0 ! ! D14 D(2,3,4,28) 166.8593 -DE/DX = 0.0 ! ! D15 D(2,3,4,29) -78.1869 -DE/DX = 0.0 ! ! D16 D(30,3,4,5) -72.4884 -DE/DX = 0.0 ! ! D17 D(30,3,4,28) 47.6795 -DE/DX = 0.0 ! ! D18 D(30,3,4,29) 162.6333 -DE/DX = 0.0 ! ! D19 D(31,3,4,5) 169.7138 -DE/DX = 0.0 ! ! D20 D(31,3,4,28) -70.1183 -DE/DX = 0.0 ! ! D21 D(31,3,4,29) 44.8356 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -132.5543 -DE/DX = 0.0 ! ! D23 D(3,4,5,17) 56.7275 -DE/DX = 0.0 ! ! D24 D(28,4,5,6) 106.2082 -DE/DX = 0.0 ! ! D25 D(28,4,5,17) -64.51 -DE/DX = 0.0 ! ! D26 D(29,4,5,6) -7.5515 -DE/DX = 0.0 ! ! D27 D(29,4,5,17) -178.2697 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 33.255 -DE/DX = 0.0 ! ! D29 D(4,5,6,11) -143.7577 -DE/DX = 0.0 ! ! D30 D(17,5,6,7) -156.1426 -DE/DX = 0.0 ! ! D31 D(17,5,6,11) 26.8447 -DE/DX = 0.0 ! ! D32 D(4,5,17,18) 29.2303 -DE/DX = 0.0 ! ! D33 D(4,5,17,22) -149.3116 -DE/DX = 0.0 ! ! D34 D(6,5,17,18) -141.4186 -DE/DX = 0.0 ! ! D35 D(6,5,17,22) 40.0395 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -178.3268 -DE/DX = 0.0 ! ! D37 D(5,6,7,16) 5.9291 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -1.2559 -DE/DX = 0.0 ! ! D39 D(11,6,7,16) -177.0 -DE/DX = 0.0 ! ! D40 D(5,6,11,10) 176.8114 -DE/DX = 0.0 ! ! D41 D(5,6,11,12) 0.6811 -DE/DX = 0.0 ! ! D42 D(7,6,11,10) -0.3022 -DE/DX = 0.0 ! ! D43 D(7,6,11,12) -176.4325 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 1.7648 -DE/DX = 0.0 ! ! D45 D(6,7,8,15) -177.9058 -DE/DX = 0.0 ! ! D46 D(16,7,8,9) 177.5376 -DE/DX = 0.0 ! ! D47 D(16,7,8,15) -2.1331 -DE/DX = 0.0 ! ! D48 D(7,8,9,10) -0.7119 -DE/DX = 0.0 ! ! D49 D(7,8,9,14) 179.0252 -DE/DX = 0.0 ! ! D50 D(15,8,9,10) 178.9585 -DE/DX = 0.0 ! ! D51 D(15,8,9,14) -1.3044 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) -0.8419 -DE/DX = 0.0 ! ! D53 D(8,9,10,13) 178.6116 -DE/DX = 0.0 ! ! D54 D(14,9,10,11) 179.4213 -DE/DX = 0.0 ! ! D55 D(14,9,10,13) -1.1252 -DE/DX = 0.0 ! ! D56 D(9,10,11,6) 1.3383 -DE/DX = 0.0 ! ! D57 D(9,10,11,12) 177.4755 -DE/DX = 0.0 ! ! D58 D(13,10,11,6) -178.1171 -DE/DX = 0.0 ! ! D59 D(13,10,11,12) -1.9799 -DE/DX = 0.0 ! ! D60 D(5,17,18,19) 179.5818 -DE/DX = 0.0 ! ! D61 D(5,17,18,27) 3.2513 -DE/DX = 0.0 ! ! D62 D(22,17,18,19) -1.8525 -DE/DX = 0.0 ! ! D63 D(22,17,18,27) -178.183 -DE/DX = 0.0 ! ! D64 D(5,17,22,21) 178.6472 -DE/DX = 0.0 ! ! D65 D(5,17,22,23) 2.5733 -DE/DX = 0.0 ! ! D66 D(18,17,22,21) 0.0625 -DE/DX = 0.0 ! ! D67 D(18,17,22,23) -176.0114 -DE/DX = 0.0 ! ! D68 D(17,18,19,20) 2.1973 -DE/DX = 0.0 ! ! D69 D(17,18,19,26) -177.6108 -DE/DX = 0.0 ! ! D70 D(27,18,19,20) 178.573 -DE/DX = 0.0 ! ! D71 D(27,18,19,26) -1.2352 -DE/DX = 0.0 ! ! D72 D(18,19,20,21) -0.7381 -DE/DX = 0.0 ! ! D73 D(18,19,20,25) 179.0079 -DE/DX = 0.0 ! ! D74 D(26,19,20,21) 179.0696 -DE/DX = 0.0 ! ! D75 D(26,19,20,25) -1.1844 -DE/DX = 0.0 ! ! D76 D(19,20,21,22) -1.0489 -DE/DX = 0.0 ! ! D77 D(19,20,21,24) 178.5943 -DE/DX = 0.0 ! ! D78 D(25,20,21,22) 179.2054 -DE/DX = 0.0 ! ! D79 D(25,20,21,24) -1.1514 -DE/DX = 0.0 ! ! D80 D(20,21,22,17) 1.3721 -DE/DX = 0.0 ! ! D81 D(20,21,22,23) 177.4219 -DE/DX = 0.0 ! ! D82 D(24,21,22,17) -178.2723 -DE/DX = 0.0 ! ! D83 D(24,21,22,23) -2.2224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499871 -1.310330 0.884199 2 6 0 0.890743 -0.655400 2.177228 3 6 0 1.246640 0.821405 2.164753 4 6 0 1.229610 1.389931 3.591351 5 6 0 1.940826 0.561218 4.621616 6 6 0 1.297272 0.278570 5.878075 7 6 0 -0.105601 0.112596 5.971950 8 6 0 -0.706433 -0.123716 7.190523 9 6 0 0.064192 -0.165293 8.355386 10 6 0 1.443029 0.016361 8.293026 11 6 0 2.058476 0.221994 7.071144 12 1 0 3.123336 0.402968 7.035472 13 1 0 2.034780 0.006037 9.199311 14 1 0 -0.415155 -0.335556 9.311762 15 1 0 -1.775855 -0.282432 7.243335 16 1 0 -0.708470 0.102086 5.075122 17 6 0 3.335734 0.229492 4.421198 18 6 0 4.197916 1.081179 3.696554 19 6 0 5.529222 0.751419 3.523038 20 6 0 6.022404 -0.453090 4.025985 21 6 0 5.181282 -1.321462 4.717845 22 6 0 3.856296 -0.981802 4.927872 23 1 0 3.194015 -1.674904 5.428482 24 1 0 5.560086 -2.265760 5.087546 25 1 0 7.062363 -0.714729 3.873710 26 1 0 6.189086 1.430977 2.998885 27 1 0 3.838247 2.030015 3.320165 28 1 0 1.710876 2.375950 3.586653 29 1 0 0.205013 1.572031 3.907984 30 1 0 2.233032 0.907851 1.698074 31 1 0 0.562993 1.380340 1.521547 32 8 0 0.951038 -1.262377 3.228782 33 1 0 0.448087 -2.389894 1.004895 34 1 0 -0.479219 -0.932580 0.572690 35 1 0 1.205491 -1.049220 0.091549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501212 0.000000 3 C 2.596493 1.519135 0.000000 4 C 3.892634 2.509573 1.535804 0.000000 5 C 4.421236 2.925383 2.566275 1.501345 0.000000 6 C 5.300873 3.838468 3.753132 2.543385 1.439703 7 C 5.317568 3.997804 4.101916 3.013573 2.492495 8 C 6.529390 5.288363 5.474131 4.358145 3.751853 9 C 7.570968 6.252442 6.379317 5.145187 4.241534 10 C 7.585536 6.177319 6.184043 4.902855 3.744853 11 C 6.561673 5.107233 5.009096 3.762984 2.475703 12 H 6.903341 5.450427 5.236505 4.052439 2.692596 13 H 8.557444 7.145346 7.125377 5.832039 4.612196 14 H 8.532953 7.260114 7.428315 6.197230 5.324691 15 H 6.831846 5.737186 6.012148 5.016633 4.625892 16 H 4.584631 3.395447 3.579123 2.759760 2.726764 17 C 4.787852 3.434591 3.131488 2.543821 1.447749 18 C 5.225341 4.032549 3.335256 2.986174 2.494104 19 C 6.042239 5.030490 4.493367 4.347301 3.757610 20 C 6.411244 5.458276 5.281709 5.153301 4.247690 21 C 6.050832 5.030616 5.156701 4.923043 3.748906 22 C 5.265436 4.057966 4.206743 3.782973 2.478655 23 H 5.295454 4.112798 4.547060 4.077640 2.687333 24 H 6.647311 5.732885 6.056329 5.861373 4.616052 25 H 7.235898 6.400817 6.253230 6.207280 5.330811 26 H 6.659867 5.753305 5.049270 4.994908 4.630059 27 H 5.313810 4.147955 3.084176 2.699673 2.729715 28 H 4.728472 3.442119 2.157296 1.097211 2.101732 29 H 4.187866 2.902963 2.165012 1.087757 2.131680 30 H 2.930284 2.115438 1.094638 2.196305 2.958485 31 H 2.765845 2.163694 1.092472 2.174525 3.489958 32 O 2.388079 1.215658 2.358323 2.691430 2.499033 33 H 1.087524 2.139808 3.506479 4.646247 4.900817 34 H 1.094692 2.127949 2.930822 4.174503 4.947914 35 H 1.092874 2.145744 2.792688 4.265989 4.863716 6 7 8 9 10 6 C 0.000000 7 C 1.415772 0.000000 8 C 2.428824 1.379044 0.000000 9 C 2.802600 2.405580 1.397319 0.000000 10 C 2.433512 2.791935 2.419777 1.392148 0.000000 11 C 1.416349 2.429696 2.788994 2.403422 1.383494 12 H 2.165537 3.411953 3.868923 3.379860 2.134090 13 H 3.413034 3.874073 3.400929 2.150530 1.082418 14 H 3.885841 3.383934 2.151599 1.083245 2.148143 15 H 3.409218 2.135935 1.082425 2.153173 3.398874 16 H 2.167690 1.080677 2.127419 3.380626 3.871847 17 C 2.506039 3.776412 4.912539 5.131927 4.314952 18 C 3.717117 4.963451 6.141029 6.351857 5.463588 19 C 4.866127 6.177094 7.286954 7.352448 6.323770 20 C 5.127616 6.454396 7.443120 7.370674 6.276838 21 C 4.357955 5.619647 6.497224 6.383811 5.342866 22 C 3.006665 4.240806 5.164727 5.176349 4.259630 23 H 2.759680 3.791831 4.552414 4.543291 3.759248 24 H 5.026942 6.207959 6.948391 6.730200 5.695028 25 H 6.183883 7.514439 8.467865 8.328367 7.186221 26 H 5.792031 7.085219 8.217973 8.291834 7.249422 27 H 4.008369 5.124685 6.346049 6.664557 5.875476 28 H 3.133798 3.756595 5.007953 5.648920 5.271560 29 H 2.597562 2.546839 3.805437 4.776768 4.814705 30 H 4.329440 4.936360 6.314394 7.083453 6.701660 31 H 4.553284 4.675498 6.000909 7.024182 6.963320 32 O 3.084340 3.245306 4.442876 5.317157 5.246312 33 H 5.620472 5.589335 6.688084 7.689340 7.739304 34 H 5.724502 5.512168 6.670952 7.839285 8.012435 35 H 5.937621 6.135789 7.409956 8.388975 8.273821 11 12 13 14 15 11 C 0.000000 12 H 1.080718 0.000000 13 H 2.139228 2.454528 0.000000 14 H 3.383797 4.271748 2.476189 0.000000 15 H 3.871200 4.951268 4.293017 2.476433 0.000000 16 H 3.413865 4.314654 4.954148 4.269272 2.447103 17 C 2.941710 2.628619 4.957094 6.189190 5.861303 18 C 4.086963 3.572544 6.009612 7.403927 7.079904 19 C 4.991535 4.271639 6.707220 8.368182 8.262785 20 C 5.043953 4.265495 6.547920 8.330392 8.437613 21 C 4.203830 3.546857 5.634383 7.307270 7.473917 22 C 3.045471 2.626175 4.747519 6.154789 6.129569 23 H 2.754271 2.627730 4.288187 5.468074 5.471041 24 H 4.731264 4.105396 5.873284 7.567907 7.899181 25 H 6.011649 5.173193 7.359221 9.253619 9.468652 26 H 5.925105 5.172007 7.598289 9.305324 9.186480 27 H 4.528396 4.118481 6.474052 7.719235 7.228888 28 H 4.111208 4.216877 6.101093 6.682002 5.709257 29 H 3.906854 4.434467 5.813650 5.764054 4.299702 30 H 5.419478 5.434644 7.557852 8.156421 6.945349 31 H 5.863127 6.157433 7.937438 8.036698 6.401084 32 O 4.265386 4.688618 6.199241 6.303026 4.951048 33 H 6.798138 7.164140 8.683694 8.600555 6.950213 34 H 7.071269 7.518620 9.034367 8.759676 6.826527 35 H 7.145510 7.348813 9.206119 9.388725 7.786170 16 17 18 19 20 16 H 0.000000 17 C 4.098712 0.000000 18 C 5.189576 1.412033 0.000000 19 C 6.460604 2.427033 1.382471 0.000000 20 C 6.834733 2.800055 2.406504 1.395358 0.000000 21 C 6.069869 2.428889 2.789754 2.417739 1.392921 22 C 4.693995 1.412422 2.426673 2.788601 2.405194 23 H 4.302552 2.159034 3.406374 3.869231 3.385205 24 H 6.700869 3.408525 3.871997 3.398823 2.150911 25 H 7.905468 3.883177 3.385517 2.150135 1.083124 26 H 7.324820 3.407075 2.138658 1.082569 2.152307 27 H 5.241127 2.169487 1.082275 2.129639 3.381499 28 H 3.638576 2.818495 2.806044 4.150051 5.175496 29 H 2.087439 3.444882 4.028513 5.400814 6.160932 30 H 4.550400 3.015215 2.807977 3.770920 4.650878 31 H 3.984776 4.173790 4.246507 5.391191 6.280036 32 O 2.832790 3.055209 4.031536 5.010163 5.197041 33 H 4.910635 5.183707 5.775344 6.482810 6.629571 34 H 4.625471 5.542138 5.974056 6.902302 7.377416 35 H 5.461205 4.991883 5.146773 5.806210 6.248025 21 22 23 24 25 21 C 0.000000 22 C 1.383859 0.000000 23 H 2.139896 1.081488 0.000000 24 H 1.082529 2.139379 2.462446 0.000000 25 H 2.149222 3.385476 4.278243 2.477081 0.000000 26 H 3.398002 3.870969 4.951756 4.292319 2.476285 27 H 3.871647 3.414101 4.311201 4.953993 4.270241 28 H 5.195592 4.204307 4.690571 6.214062 6.186527 29 H 5.813039 4.571007 4.667830 6.693042 7.228672 30 H 4.772947 4.078893 4.637893 5.712233 5.539729 31 H 6.232547 5.294206 5.614351 7.140121 7.222451 32 O 4.485060 3.377300 3.168565 5.070020 6.169614 33 H 6.109884 5.384085 5.255422 6.543392 7.401684 34 H 7.026721 6.145464 6.133711 7.657317 8.235269 35 H 6.106034 5.515554 5.729622 6.738134 6.979941 26 27 28 29 30 26 H 0.000000 27 H 2.447144 0.000000 28 H 4.614414 2.171726 0.000000 29 H 6.054377 3.708863 1.736998 0.000000 30 H 4.197158 2.543058 2.448406 3.072083 0.000000 31 H 5.817045 3.792676 2.563891 2.420738 1.744546 32 O 5.894417 4.379973 3.734013 3.008611 2.948977 33 H 7.178727 6.032350 5.565374 4.917709 3.813351 34 H 7.479246 5.913214 4.982656 4.226753 3.465542 35 H 6.280143 5.180449 4.919651 4.736781 2.732561 31 32 33 34 35 31 H 0.000000 32 O 3.170045 0.000000 33 H 3.807203 2.543605 0.000000 34 H 2.708530 3.034671 1.780579 0.000000 35 H 2.891446 3.154745 1.790326 1.755947 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.059538 -3.569955 -1.062239 2 6 0 -1.237599 -2.461035 -0.472027 3 6 0 -1.422123 -2.123333 0.997558 4 6 0 -0.252184 -1.266055 1.502546 5 6 0 0.130346 -0.115665 0.616932 6 6 0 1.515259 0.103130 0.289992 7 6 0 2.421989 -0.974353 0.144116 8 6 0 3.752213 -0.741913 -0.135595 9 6 0 4.227394 0.567817 -0.241942 10 6 0 3.360679 1.645363 -0.081388 11 6 0 2.018316 1.421459 0.167575 12 1 0 1.360021 2.262694 0.331656 13 1 0 3.735590 2.658970 -0.141995 14 1 0 5.276426 0.744596 -0.446150 15 1 0 4.427552 -1.575727 -0.278124 16 1 0 2.060765 -1.992103 0.183684 17 6 0 -0.869808 0.872096 0.270526 18 6 0 -1.943523 1.167897 1.138556 19 6 0 -2.884146 2.120652 0.794013 20 6 0 -2.804652 2.767357 -0.439875 21 6 0 -1.770226 2.468309 -1.323480 22 6 0 -0.803802 1.542733 -0.970774 23 1 0 -0.024999 1.280648 -1.673905 24 1 0 -1.722985 2.954392 -2.289586 25 1 0 -3.552963 3.501499 -0.712316 26 1 0 -3.680756 2.366255 1.484700 27 1 0 -2.007415 0.693386 2.109163 28 1 0 -0.517588 -0.842756 2.479403 29 1 0 0.616917 -1.893342 1.687994 30 1 0 -2.382122 -1.605147 1.087654 31 1 0 -1.517161 -3.032307 1.596081 32 8 0 -0.444651 -1.811830 -1.125930 33 1 0 -1.959182 -3.583138 -2.145042 34 1 0 -1.716894 -4.526274 -0.654320 35 1 0 -3.109586 -3.464032 -0.778421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5112040 0.3716119 0.2530083 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.26324 -10.40285 -10.39937 -10.33649 -10.33573 Alpha occ. eigenvalues -- -10.33409 -10.32560 -10.32551 -10.32533 -10.32363 Alpha occ. eigenvalues -- -10.32268 -10.32124 -10.31885 -10.31215 -10.31094 Alpha occ. eigenvalues -- -10.31029 -10.31009 -10.29599 -1.19547 -1.02892 Alpha occ. eigenvalues -- -1.00153 -0.96922 -0.92559 -0.89721 -0.89584 Alpha occ. eigenvalues -- -0.88879 -0.87853 -0.83143 -0.78708 -0.75874 Alpha occ. eigenvalues -- -0.74887 -0.74313 -0.70472 -0.67661 -0.66851 Alpha occ. eigenvalues -- -0.64792 -0.62742 -0.62285 -0.61226 -0.60161 Alpha occ. eigenvalues -- -0.59328 -0.58800 -0.57884 -0.57198 -0.56725 Alpha occ. eigenvalues -- -0.56656 -0.55568 -0.55036 -0.53432 -0.51704 Alpha occ. eigenvalues -- -0.51552 -0.50848 -0.50506 -0.50150 -0.49409 Alpha occ. eigenvalues -- -0.49353 -0.48415 -0.47804 -0.43554 -0.40259 Alpha occ. eigenvalues -- -0.39641 -0.39553 -0.39284 Alpha virt. eigenvalues -- -0.25945 -0.16467 -0.16171 -0.15499 -0.14251 Alpha virt. eigenvalues -- -0.11953 -0.11322 -0.09508 -0.09305 -0.08945 Alpha virt. eigenvalues -- -0.07651 -0.07255 -0.06944 -0.06500 -0.05947 Alpha virt. eigenvalues -- -0.05723 -0.05011 -0.04880 -0.04228 -0.03737 Alpha virt. eigenvalues -- -0.03592 -0.02736 -0.02190 -0.02086 -0.01598 Alpha virt. eigenvalues -- -0.01413 -0.01180 -0.00751 -0.00661 -0.00382 Alpha virt. eigenvalues -- 0.00390 0.00697 0.01242 0.01532 0.01878 Alpha virt. eigenvalues -- 0.01983 0.02517 0.03188 0.03699 0.03891 Alpha virt. eigenvalues -- 0.04241 0.04486 0.04760 0.05014 0.05291 Alpha virt. eigenvalues -- 0.05901 0.06109 0.06315 0.06934 0.07035 Alpha virt. eigenvalues -- 0.07502 0.07755 0.08152 0.08418 0.08942 Alpha virt. eigenvalues -- 0.09123 0.09348 0.09647 0.09986 0.10173 Alpha virt. eigenvalues -- 0.10381 0.10697 0.10797 0.11124 0.11240 Alpha virt. eigenvalues -- 0.11759 0.12060 0.12308 0.12409 0.12857 Alpha virt. eigenvalues -- 0.13269 0.13527 0.13607 0.14075 0.14386 Alpha virt. eigenvalues -- 0.14623 0.15059 0.15479 0.15728 0.15797 Alpha virt. eigenvalues -- 0.16116 0.16444 0.16858 0.16962 0.17429 Alpha virt. eigenvalues -- 0.18124 0.18735 0.19182 0.19385 0.19429 Alpha virt. eigenvalues -- 0.20189 0.20511 0.21037 0.21180 0.21475 Alpha virt. eigenvalues -- 0.22049 0.22581 0.23080 0.24070 0.24152 Alpha virt. eigenvalues -- 0.25047 0.25457 0.26254 0.26576 0.27295 Alpha virt. eigenvalues -- 0.27932 0.29004 0.30561 0.31919 0.32148 Alpha virt. eigenvalues -- 0.32912 0.33672 0.35142 0.35722 0.36016 Alpha virt. eigenvalues -- 0.37765 0.38269 0.38741 0.38947 0.39407 Alpha virt. eigenvalues -- 0.39660 0.39989 0.40241 0.40880 0.41363 Alpha virt. eigenvalues -- 0.41932 0.42329 0.42865 0.42915 0.43283 Alpha virt. eigenvalues -- 0.44456 0.45326 0.45800 0.45891 0.47133 Alpha virt. eigenvalues -- 0.47428 0.47809 0.47952 0.48249 0.49412 Alpha virt. eigenvalues -- 0.50192 0.50539 0.50871 0.51118 0.51582 Alpha virt. eigenvalues -- 0.51949 0.52344 0.52680 0.52901 0.53216 Alpha virt. eigenvalues -- 0.53574 0.53793 0.54749 0.54964 0.55326 Alpha virt. eigenvalues -- 0.56291 0.57005 0.57223 0.57720 0.58309 Alpha virt. eigenvalues -- 0.58363 0.59139 0.59286 0.60141 0.60707 Alpha virt. eigenvalues -- 0.60859 0.61135 0.62490 0.62772 0.63262 Alpha virt. eigenvalues -- 0.63806 0.64384 0.64533 0.65172 0.66018 Alpha virt. eigenvalues -- 0.66313 0.66889 0.67164 0.67885 0.68487 Alpha virt. eigenvalues -- 0.68857 0.69068 0.69319 0.69810 0.70142 Alpha virt. eigenvalues -- 0.70940 0.71485 0.71946 0.72338 0.72902 Alpha virt. eigenvalues -- 0.73837 0.74961 0.75624 0.76662 0.76923 Alpha virt. eigenvalues -- 0.78748 0.78991 0.79434 0.80472 0.80647 Alpha virt. eigenvalues -- 0.81716 0.82959 0.84279 0.86377 0.86946 Alpha virt. eigenvalues -- 0.87790 0.89467 0.89560 0.91250 0.91537 Alpha virt. eigenvalues -- 0.91976 0.93289 0.94610 0.95712 0.96496 Alpha virt. eigenvalues -- 0.96938 0.98858 1.00531 1.01063 1.01831 Alpha virt. eigenvalues -- 1.03084 1.04447 1.04953 1.07075 1.07417 Alpha virt. eigenvalues -- 1.08448 1.08536 1.09082 1.10030 1.10921 Alpha virt. eigenvalues -- 1.11821 1.12364 1.12838 1.13611 1.14327 Alpha virt. eigenvalues -- 1.16121 1.16299 1.17696 1.19474 1.19511 Alpha virt. eigenvalues -- 1.19753 1.20643 1.20905 1.21718 1.22003 Alpha virt. eigenvalues -- 1.22668 1.22834 1.23317 1.23774 1.24901 Alpha virt. eigenvalues -- 1.25207 1.25234 1.25752 1.27534 1.28620 Alpha virt. eigenvalues -- 1.29757 1.30842 1.33080 1.34067 1.35430 Alpha virt. eigenvalues -- 1.36698 1.36883 1.37859 1.39164 1.40222 Alpha virt. eigenvalues -- 1.41016 1.41842 1.42831 1.44039 1.45175 Alpha virt. eigenvalues -- 1.45509 1.46904 1.47623 1.48503 1.50023 Alpha virt. eigenvalues -- 1.51585 1.52858 1.54639 1.54773 1.55862 Alpha virt. eigenvalues -- 1.58344 1.59106 1.60997 1.61926 1.62930 Alpha virt. eigenvalues -- 1.63754 1.66154 1.66843 1.66874 1.69581 Alpha virt. eigenvalues -- 1.71638 1.72583 1.74995 1.77383 1.79289 Alpha virt. eigenvalues -- 1.80215 1.80814 1.82341 1.83431 1.85323 Alpha virt. eigenvalues -- 1.87044 1.87616 1.88367 1.89699 1.92084 Alpha virt. eigenvalues -- 1.94305 2.01135 2.01322 2.04967 2.07786 Alpha virt. eigenvalues -- 2.08838 2.11269 2.11690 2.12490 2.13185 Alpha virt. eigenvalues -- 2.15263 2.16439 2.19714 2.20498 2.21496 Alpha virt. eigenvalues -- 2.22175 2.22365 2.23556 2.24902 2.27316 Alpha virt. eigenvalues -- 2.30664 2.32008 2.35767 2.36339 2.39410 Alpha virt. eigenvalues -- 2.41755 2.43609 2.47343 2.48900 2.50676 Alpha virt. eigenvalues -- 2.53118 2.53945 2.54304 2.54819 2.55046 Alpha virt. eigenvalues -- 2.55710 2.56713 2.59146 2.62634 2.63289 Alpha virt. eigenvalues -- 2.63914 2.64231 2.65052 2.65743 2.66242 Alpha virt. eigenvalues -- 2.66937 2.68746 2.70537 2.71356 2.71582 Alpha virt. eigenvalues -- 2.71869 2.73015 2.73732 2.74097 2.75080 Alpha virt. eigenvalues -- 2.76774 2.77489 2.79196 2.80521 2.81646 Alpha virt. eigenvalues -- 2.84863 2.85256 2.85411 2.86067 2.90669 Alpha virt. eigenvalues -- 2.92235 2.93950 2.95978 2.96679 2.98007 Alpha virt. eigenvalues -- 2.99254 2.99726 3.00349 3.01416 3.02205 Alpha virt. eigenvalues -- 3.02838 3.03640 3.04728 3.07745 3.08868 Alpha virt. eigenvalues -- 3.10015 3.11159 3.12484 3.14389 3.14687 Alpha virt. eigenvalues -- 3.15404 3.16309 3.17122 3.17373 3.18437 Alpha virt. eigenvalues -- 3.19323 3.20178 3.20990 3.21787 3.23108 Alpha virt. eigenvalues -- 3.23452 3.24309 3.26137 3.27154 3.27817 Alpha virt. eigenvalues -- 3.28975 3.29834 3.31270 3.31991 3.33678 Alpha virt. eigenvalues -- 3.34650 3.35522 3.36491 3.37745 3.38227 Alpha virt. eigenvalues -- 3.39141 3.39952 3.40578 3.41486 3.41747 Alpha virt. eigenvalues -- 3.42898 3.43399 3.43722 3.44290 3.44766 Alpha virt. eigenvalues -- 3.45460 3.46641 3.47551 3.47808 3.48037 Alpha virt. eigenvalues -- 3.49129 3.50243 3.50795 3.51898 3.52640 Alpha virt. eigenvalues -- 3.53143 3.54804 3.55996 3.56780 3.59532 Alpha virt. eigenvalues -- 3.60560 3.61301 3.62091 3.62565 3.63277 Alpha virt. eigenvalues -- 3.63600 3.64844 3.65657 3.66100 3.67749 Alpha virt. eigenvalues -- 3.67890 3.70529 3.72039 3.72692 3.73256 Alpha virt. eigenvalues -- 3.75592 3.76681 3.77245 3.78526 3.79750 Alpha virt. eigenvalues -- 3.80505 3.81182 3.81644 3.82081 3.83582 Alpha virt. eigenvalues -- 3.84770 3.85533 3.86708 3.89408 3.93904 Alpha virt. eigenvalues -- 3.94666 4.01271 4.04587 4.04834 4.07204 Alpha virt. eigenvalues -- 4.08491 4.12302 4.13917 4.15032 4.17007 Alpha virt. eigenvalues -- 4.21094 4.24540 4.37025 4.41386 4.42575 Alpha virt. eigenvalues -- 4.43304 4.47062 4.48826 4.57668 4.59394 Alpha virt. eigenvalues -- 4.67575 4.67938 4.77019 4.97901 5.01302 Alpha virt. eigenvalues -- 5.15124 5.15710 5.26126 5.90636 6.76911 Alpha virt. eigenvalues -- 6.84521 6.93340 7.13102 7.15717 23.52091 Alpha virt. eigenvalues -- 23.63109 23.76229 23.80478 23.85475 23.85779 Alpha virt. eigenvalues -- 23.88692 23.88961 23.89177 23.94145 23.94955 Alpha virt. eigenvalues -- 23.95861 23.98949 24.01204 24.02624 24.03562 Alpha virt. eigenvalues -- 24.06354 49.90051 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0.352112 0.388008 2 C -0.026905 0.273700 -0.072981 0.021610 -0.044964 3 C 0.446004 -0.032199 -0.001386 0.000135 0.013383 4 C -0.028841 -0.046594 0.001185 -0.006308 0.006417 5 C 0.009810 -0.057155 0.001020 -0.002304 -0.006292 6 C 0.000559 -0.005306 -0.000403 0.002471 0.000309 7 C 0.006328 -0.025200 -0.000065 -0.000734 -0.000573 8 C -0.001402 0.029106 -0.000122 -0.000928 0.000123 9 C 0.000126 0.002688 -0.000007 0.000020 -0.000012 10 C -0.000156 0.009495 0.000023 -0.000029 -0.000004 11 C -0.000670 0.033568 -0.000104 0.000394 -0.000306 12 H -0.000001 -0.000110 0.000000 -0.000000 0.000000 13 H 0.000000 0.000001 -0.000000 0.000000 -0.000000 14 H -0.000000 0.000008 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000008 0.000000 0.000000 -0.000000 16 H 0.000087 -0.004621 -0.000001 -0.000032 0.000000 17 C -0.007691 -0.018522 -0.000361 -0.001948 0.003873 18 C -0.007699 -0.040351 0.000805 -0.000794 -0.001074 19 C -0.000937 0.005980 0.000093 0.000198 0.000245 20 C -0.000424 0.002263 -0.000003 -0.000029 -0.000037 21 C 0.000389 0.009424 -0.000126 -0.000032 0.000718 22 C -0.000538 0.063932 -0.000440 0.000655 0.000378 23 H -0.000004 -0.001883 0.000002 -0.000000 -0.000001 24 H 0.000000 0.000014 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000007 0.000000 0.000000 -0.000000 26 H -0.000001 0.000004 -0.000000 -0.000000 -0.000000 27 H -0.000007 -0.000382 -0.000000 -0.000002 0.000016 28 H -0.002370 0.000971 0.000007 -0.000020 -0.000011 29 H -0.005993 -0.007751 -0.000016 0.000126 0.000019 30 H -0.029885 -0.001928 -0.000262 0.000233 0.001159 31 H 0.508603 0.000444 0.000101 -0.000070 -0.000442 32 O 0.000444 7.996050 0.004019 0.000922 0.003838 33 H 0.000101 0.004019 0.488048 -0.018818 -0.020786 34 H -0.000070 0.000922 -0.018818 0.508420 -0.025647 35 H -0.000442 0.003838 -0.020786 -0.025647 0.523206 Mulliken charges: 1 1 C -0.668129 2 C 0.538107 3 C -0.242206 4 C -0.548489 5 C 0.933068 6 C 0.999792 7 C -0.334479 8 C -0.339798 9 C -0.096008 10 C -0.145187 11 C -0.521379 12 H 0.140120 13 H 0.120476 14 H 0.129437 15 H 0.120317 16 H 0.124528 17 C 0.821689 18 C -0.548107 19 C -0.218537 20 C -0.058936 21 C -0.180441 22 C -0.467723 23 H 0.138384 24 H 0.121321 25 H 0.127399 26 H 0.120386 27 H 0.116267 28 H 0.175919 29 H 0.149138 30 H 0.164817 31 H 0.163882 32 O -0.331740 33 H 0.167254 34 H 0.170401 35 H 0.158456 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.172018 2 C 0.538107 3 C 0.086494 4 C -0.223433 5 C 0.933068 6 C 0.999792 7 C -0.209950 8 C -0.219481 9 C 0.033429 10 C -0.024711 11 C -0.381258 17 C 0.821689 18 C -0.431840 19 C -0.098151 20 C 0.068463 21 C -0.059120 22 C -0.329339 32 O -0.331740 Electronic spatial extent (au): = 4527.3408 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8808 Y= -0.7959 Z= 1.7428 Tot= 2.1087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7586 YY= -70.4005 ZZ= -97.7540 XY= 1.3447 XZ= -3.2025 YZ= -5.5381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.5458 YY= 5.9039 ZZ= -21.4496 XY= 1.3447 XZ= -3.2025 YZ= -5.5381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.0758 YYY= -45.1830 ZZZ= 1.0646 XYY= -44.2393 XXY= 20.7401 XXZ= -9.7535 XZZ= -23.9594 YZZ= -0.8975 YYZ= -16.0946 XYZ= -2.1637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2559.7504 YYYY= -1964.2871 ZZZZ= -558.6360 XXXY= -28.6839 XXXZ= -86.6983 YYYX= 42.8881 YYYZ= -12.8173 ZZZX= -4.7003 ZZZY= -15.1102 XXYY= -676.9032 XXZZ= -645.3128 YYZZ= -440.2659 XXYZ= 10.5303 YYXZ= 39.1748 ZZXY= -8.6797 N-N= 1.247532043428D+03 E-N=-4.180875594518D+03 KE= 7.300662237593D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C17H17O1(1+)\ESSELMAN\1 6-Apr-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C17H17O(+1)\\1,1\C,0.49 98711531,-1.3103296488,0.8841991315\C,0.8907434584,-0.6553998852,2.177 2276141\C,1.2466397827,0.8214048706,2.1647530097\C,1.2296102124,1.3899 310132,3.5913513629\C,1.9408263925,0.5612180512,4.6216156139\C,1.29727 16396,0.27857037,5.8780754257\C,-0.1056006191,0.1125960535,5.971950406 7\C,-0.7064333866,-0.1237157957,7.1905225084\C,0.0641920953,-0.1652925 37,8.3553859158\C,1.443028634,0.0163607496,8.2930255259\C,2.0584757742 ,0.2219935694,7.0711437966\H,3.1233357167,0.4029683304,7.0354720097\H, 2.0347795734,0.0060371038,9.1993112736\H,-0.4151553855,-0.3355555812,9 .3117623694\H,-1.7758553705,-0.2824317753,7.2433349842\H,-0.7084701057 ,0.102086087,5.0751218096\C,3.335734251,0.2294917093,4.4211977166\C,4. 1979163523,1.0811790729,3.696553762\C,5.5292223341,0.7514186001,3.5230 384605\C,6.0224042769,-0.4530899592,4.0259850567\C,5.1812817947,-1.321 462096,4.7178453024\C,3.8562964313,-0.9818020405,4.9278722373\H,3.1940 154712,-1.6749039874,5.4284817565\H,5.5600862953,-2.2657596584,5.08754 5509\H,7.0623632195,-0.714729463,3.8737097603\H,6.1890860496,1.4309770 574,2.9988850291\H,3.8382466397,2.0300145573,3.320164549\H,1.710875786 1,2.375950369,3.5866530566\H,0.2050131455,1.5720310395,3.9079837348\H, 2.2330321796,0.9078506671,1.698074352\H,0.562992735,1.3803398344,1.521 5473222\O,0.951038263,-1.2623772224,3.2287819861\H,0.4480871874,-2.389 8939837,1.0048946949\H,-0.4792191398,-0.9325802991,0.5726897816\H,1.20 54913505,-1.0492201249,0.0915485362\\Version=ES64L-G16RevC.01\State=1- A\HF=-733.2343634\RMSD=9.298e-09\RMSF=1.304e-05\Dipole=-0.0568527,0.66 35163,-0.4947415\Quadrupole=6.0348689,-16.3457233,10.3108543,-1.645852 ,-2.9944045,-3.2514103\PG=C01 [X(C17H17O1)]\\@ The archive entry for this job was punched. ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 1 days 19 hours 2 minutes 38.6 seconds. Elapsed time: 0 days 2 hours 42 minutes 15.9 seconds. File lengths (MBytes): RWF= 209 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 16 00:40:10 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-1704971/379821/Gau-1340809.chk" ----------- C17H17O(+1) ----------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.4998711531,-1.3103296488,0.8841991315 C,0,0.8907434584,-0.6553998852,2.1772276141 C,0,1.2466397827,0.8214048706,2.1647530097 C,0,1.2296102124,1.3899310132,3.5913513629 C,0,1.9408263925,0.5612180512,4.6216156139 C,0,1.2972716396,0.27857037,5.8780754257 C,0,-0.1056006191,0.1125960535,5.9719504067 C,0,-0.7064333866,-0.1237157957,7.1905225084 C,0,0.0641920953,-0.165292537,8.3553859158 C,0,1.443028634,0.0163607496,8.2930255259 C,0,2.0584757742,0.2219935694,7.0711437966 H,0,3.1233357167,0.4029683304,7.0354720097 H,0,2.0347795734,0.0060371038,9.1993112736 H,0,-0.4151553855,-0.3355555812,9.3117623694 H,0,-1.7758553705,-0.2824317753,7.2433349842 H,0,-0.7084701057,0.102086087,5.0751218096 C,0,3.335734251,0.2294917093,4.4211977166 C,0,4.1979163523,1.0811790729,3.696553762 C,0,5.5292223341,0.7514186001,3.5230384605 C,0,6.0224042769,-0.4530899592,4.0259850567 C,0,5.1812817947,-1.321462096,4.7178453024 C,0,3.8562964313,-0.9818020405,4.9278722373 H,0,3.1940154712,-1.6749039874,5.4284817565 H,0,5.5600862953,-2.2657596584,5.087545509 H,0,7.0623632195,-0.714729463,3.8737097603 H,0,6.1890860496,1.4309770574,2.9988850291 H,0,3.8382466397,2.0300145573,3.320164549 H,0,1.7108757861,2.375950369,3.5866530566 H,0,0.2050131455,1.5720310395,3.9079837348 H,0,2.2330321796,0.9078506671,1.698074352 H,0,0.562992735,1.3803398344,1.5215473222 O,0,0.951038263,-1.2623772224,3.2287819861 H,0,0.4480871874,-2.3898939837,1.0048946949 H,0,-0.4792191398,-0.9325802991,0.5726897816 H,0,1.2054913505,-1.0492201249,0.0915485362 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5012 calculate D2E/DX2 analytically ! ! R2 R(1,33) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,34) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,35) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5191 calculate D2E/DX2 analytically ! ! R6 R(2,32) 1.2157 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5358 calculate D2E/DX2 analytically ! ! R8 R(3,30) 1.0946 calculate D2E/DX2 analytically ! ! R9 R(3,31) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5013 calculate D2E/DX2 analytically ! ! R11 R(4,28) 1.0972 calculate D2E/DX2 analytically ! ! R12 R(4,29) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4397 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.4477 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.4158 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.4163 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.379 calculate D2E/DX2 analytically ! ! R18 R(7,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.3973 calculate D2E/DX2 analytically ! ! R20 R(8,15) 1.0824 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.3921 calculate D2E/DX2 analytically ! ! R22 R(9,14) 1.0832 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.3835 calculate D2E/DX2 analytically ! ! R24 R(10,13) 1.0824 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.412 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3825 calculate D2E/DX2 analytically ! ! R29 R(18,27) 1.0823 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3954 calculate D2E/DX2 analytically ! ! R31 R(19,26) 1.0826 calculate D2E/DX2 analytically ! ! R32 R(20,21) 1.3929 calculate D2E/DX2 analytically ! ! R33 R(20,25) 1.0831 calculate D2E/DX2 analytically ! ! R34 R(21,22) 1.3839 calculate D2E/DX2 analytically ! ! R35 R(21,24) 1.0825 calculate D2E/DX2 analytically ! ! R36 R(22,23) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,33) 110.48 calculate D2E/DX2 analytically ! ! A2 A(2,1,34) 109.113 calculate D2E/DX2 analytically ! ! A3 A(2,1,35) 110.6321 calculate D2E/DX2 analytically ! ! A4 A(33,1,34) 109.3624 calculate D2E/DX2 analytically ! ! A5 A(33,1,35) 110.3901 calculate D2E/DX2 analytically ! ! A6 A(34,1,35) 106.7764 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5573 calculate D2E/DX2 analytically ! ! A8 A(1,2,32) 122.693 calculate D2E/DX2 analytically ! ! A9 A(3,2,32) 118.7423 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.4654 calculate D2E/DX2 analytically ! ! A11 A(2,3,30) 106.9407 calculate D2E/DX2 analytically ! ! A12 A(2,3,31) 110.8301 calculate D2E/DX2 analytically ! ! A13 A(4,3,30) 112.134 calculate D2E/DX2 analytically ! ! A14 A(4,3,31) 110.5218 calculate D2E/DX2 analytically ! ! A15 A(30,3,31) 105.8123 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 115.331 calculate D2E/DX2 analytically ! ! A17 A(3,4,28) 108.8944 calculate D2E/DX2 analytically ! ! A18 A(3,4,29) 110.0479 calculate D2E/DX2 analytically ! ! A19 A(5,4,28) 106.9295 calculate D2E/DX2 analytically ! ! A20 A(5,4,29) 109.8079 calculate D2E/DX2 analytically ! ! A21 A(28,4,29) 105.3052 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.7025 calculate D2E/DX2 analytically ! ! A23 A(4,5,17) 119.2032 calculate D2E/DX2 analytically ! ! A24 A(6,5,17) 120.4323 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 121.5885 calculate D2E/DX2 analytically ! ! A26 A(5,6,11) 120.1817 calculate D2E/DX2 analytically ! ! A27 A(7,6,11) 118.1647 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 120.6903 calculate D2E/DX2 analytically ! ! A29 A(6,7,16) 119.9268 calculate D2E/DX2 analytically ! ! A30 A(8,7,16) 119.2478 calculate D2E/DX2 analytically ! ! A31 A(7,8,9) 120.0961 calculate D2E/DX2 analytically ! ! A32 A(7,8,15) 119.9136 calculate D2E/DX2 analytically ! ! A33 A(9,8,15) 119.9895 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 120.3317 calculate D2E/DX2 analytically ! ! A35 A(8,9,14) 119.7778 calculate D2E/DX2 analytically ! ! A36 A(10,9,14) 119.89 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 119.9704 calculate D2E/DX2 analytically ! ! A38 A(9,10,13) 120.1799 calculate D2E/DX2 analytically ! ! A39 A(11,10,13) 119.8475 calculate D2E/DX2 analytically ! ! A40 A(6,11,10) 120.7179 calculate D2E/DX2 analytically ! ! A41 A(6,11,12) 119.6738 calculate D2E/DX2 analytically ! ! A42 A(10,11,12) 119.4961 calculate D2E/DX2 analytically ! ! A43 A(5,17,18) 121.4093 calculate D2E/DX2 analytically ! ! A44 A(5,17,22) 120.1292 calculate D2E/DX2 analytically ! ! A45 A(18,17,22) 118.4459 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 120.5664 calculate D2E/DX2 analytically ! ! A47 A(17,18,27) 120.2885 calculate D2E/DX2 analytically ! ! A48 A(19,18,27) 119.0451 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 120.0681 calculate D2E/DX2 analytically ! ! A50 A(18,19,26) 119.8687 calculate D2E/DX2 analytically ! ! A51 A(20,19,26) 120.0629 calculate D2E/DX2 analytically ! ! A52 A(19,20,21) 120.2485 calculate D2E/DX2 analytically ! ! A53 A(19,20,25) 119.8153 calculate D2E/DX2 analytically ! ! A54 A(21,20,25) 119.9357 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 120.0354 calculate D2E/DX2 analytically ! ! A56 A(20,21,24) 120.1415 calculate D2E/DX2 analytically ! ! A57 A(22,21,24) 119.8222 calculate D2E/DX2 analytically ! ! A58 A(17,22,21) 120.5925 calculate D2E/DX2 analytically ! ! A59 A(17,22,23) 119.3386 calculate D2E/DX2 analytically ! ! A60 A(21,22,23) 119.9523 calculate D2E/DX2 analytically ! ! D1 D(33,1,2,3) 169.8047 calculate D2E/DX2 analytically ! ! D2 D(33,1,2,32) -9.1884 calculate D2E/DX2 analytically ! ! D3 D(34,1,2,3) -69.9313 calculate D2E/DX2 analytically ! ! D4 D(34,1,2,32) 111.0756 calculate D2E/DX2 analytically ! ! D5 D(35,1,2,3) 47.2551 calculate D2E/DX2 analytically ! ! D6 D(35,1,2,32) -131.738 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 164.1325 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,30) -73.5863 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,31) 41.2897 calculate D2E/DX2 analytically ! ! D10 D(32,2,3,4) -16.8339 calculate D2E/DX2 analytically ! ! D11 D(32,2,3,30) 105.4473 calculate D2E/DX2 analytically ! ! D12 D(32,2,3,31) -139.6767 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 46.6914 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,28) 166.8593 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,29) -78.1869 calculate D2E/DX2 analytically ! ! D16 D(30,3,4,5) -72.4884 calculate D2E/DX2 analytically ! ! D17 D(30,3,4,28) 47.6795 calculate D2E/DX2 analytically ! ! D18 D(30,3,4,29) 162.6333 calculate D2E/DX2 analytically ! ! D19 D(31,3,4,5) 169.7138 calculate D2E/DX2 analytically ! ! D20 D(31,3,4,28) -70.1183 calculate D2E/DX2 analytically ! ! D21 D(31,3,4,29) 44.8356 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) -132.5543 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,17) 56.7275 calculate D2E/DX2 analytically ! ! D24 D(28,4,5,6) 106.2082 calculate D2E/DX2 analytically ! ! D25 D(28,4,5,17) -64.51 calculate D2E/DX2 analytically ! ! D26 D(29,4,5,6) -7.5515 calculate D2E/DX2 analytically ! ! D27 D(29,4,5,17) -178.2697 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) 33.255 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,11) -143.7577 calculate D2E/DX2 analytically ! ! D30 D(17,5,6,7) -156.1426 calculate D2E/DX2 analytically ! ! D31 D(17,5,6,11) 26.8447 calculate D2E/DX2 analytically ! ! D32 D(4,5,17,18) 29.2303 calculate D2E/DX2 analytically ! ! D33 D(4,5,17,22) -149.3116 calculate D2E/DX2 analytically ! ! D34 D(6,5,17,18) -141.4186 calculate D2E/DX2 analytically ! ! D35 D(6,5,17,22) 40.0395 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -178.3268 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,16) 5.9291 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) -1.2559 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,16) -177.0 calculate D2E/DX2 analytically ! ! D40 D(5,6,11,10) 176.8114 calculate D2E/DX2 analytically ! ! D41 D(5,6,11,12) 0.6811 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,10) -0.3022 calculate D2E/DX2 analytically ! ! D43 D(7,6,11,12) -176.4325 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) 1.7648 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,15) -177.9058 calculate D2E/DX2 analytically ! ! D46 D(16,7,8,9) 177.5376 calculate D2E/DX2 analytically ! ! D47 D(16,7,8,15) -2.1331 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,10) -0.7119 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,14) 179.0252 calculate D2E/DX2 analytically ! ! D50 D(15,8,9,10) 178.9585 calculate D2E/DX2 analytically ! ! D51 D(15,8,9,14) -1.3044 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,11) -0.8419 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,13) 178.6116 calculate D2E/DX2 analytically ! ! D54 D(14,9,10,11) 179.4213 calculate D2E/DX2 analytically ! ! D55 D(14,9,10,13) -1.1252 calculate D2E/DX2 analytically ! ! D56 D(9,10,11,6) 1.3383 calculate D2E/DX2 analytically ! ! D57 D(9,10,11,12) 177.4755 calculate D2E/DX2 analytically ! ! D58 D(13,10,11,6) -178.1171 calculate D2E/DX2 analytically ! ! D59 D(13,10,11,12) -1.9799 calculate D2E/DX2 analytically ! ! D60 D(5,17,18,19) 179.5818 calculate D2E/DX2 analytically ! ! D61 D(5,17,18,27) 3.2513 calculate D2E/DX2 analytically ! ! D62 D(22,17,18,19) -1.8525 calculate D2E/DX2 analytically ! ! D63 D(22,17,18,27) -178.183 calculate D2E/DX2 analytically ! ! D64 D(5,17,22,21) 178.6472 calculate D2E/DX2 analytically ! ! D65 D(5,17,22,23) 2.5733 calculate D2E/DX2 analytically ! ! D66 D(18,17,22,21) 0.0625 calculate D2E/DX2 analytically ! ! D67 D(18,17,22,23) -176.0114 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,20) 2.1973 calculate D2E/DX2 analytically ! ! D69 D(17,18,19,26) -177.6108 calculate D2E/DX2 analytically ! ! D70 D(27,18,19,20) 178.573 calculate D2E/DX2 analytically ! ! D71 D(27,18,19,26) -1.2352 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,21) -0.7381 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,25) 179.0079 calculate D2E/DX2 analytically ! ! D74 D(26,19,20,21) 179.0696 calculate D2E/DX2 analytically ! ! D75 D(26,19,20,25) -1.1844 calculate D2E/DX2 analytically ! ! D76 D(19,20,21,22) -1.0489 calculate D2E/DX2 analytically ! ! D77 D(19,20,21,24) 178.5943 calculate D2E/DX2 analytically ! ! D78 D(25,20,21,22) 179.2054 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,24) -1.1514 calculate D2E/DX2 analytically ! ! D80 D(20,21,22,17) 1.3721 calculate D2E/DX2 analytically ! ! D81 D(20,21,22,23) 177.4219 calculate D2E/DX2 analytically ! ! D82 D(24,21,22,17) -178.2723 calculate D2E/DX2 analytically ! ! D83 D(24,21,22,23) -2.2224 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 0.499871 -1.310330 0.884199 2 6 0 0.890743 -0.655400 2.177228 3 6 0 1.246640 0.821405 2.164753 4 6 0 1.229610 1.389931 3.591351 5 6 0 1.940826 0.561218 4.621616 6 6 0 1.297272 0.278570 5.878075 7 6 0 -0.105601 0.112596 5.971950 8 6 0 -0.706433 -0.123716 7.190523 9 6 0 0.064192 -0.165293 8.355386 10 6 0 1.443029 0.016361 8.293026 11 6 0 2.058476 0.221994 7.071144 12 1 0 3.123336 0.402968 7.035472 13 1 0 2.034780 0.006037 9.199311 14 1 0 -0.415155 -0.335556 9.311762 15 1 0 -1.775855 -0.282432 7.243335 16 1 0 -0.708470 0.102086 5.075122 17 6 0 3.335734 0.229492 4.421198 18 6 0 4.197916 1.081179 3.696554 19 6 0 5.529222 0.751419 3.523038 20 6 0 6.022404 -0.453090 4.025985 21 6 0 5.181282 -1.321462 4.717845 22 6 0 3.856296 -0.981802 4.927872 23 1 0 3.194015 -1.674904 5.428482 24 1 0 5.560086 -2.265760 5.087546 25 1 0 7.062363 -0.714729 3.873710 26 1 0 6.189086 1.430977 2.998885 27 1 0 3.838247 2.030015 3.320165 28 1 0 1.710876 2.375950 3.586653 29 1 0 0.205013 1.572031 3.907984 30 1 0 2.233032 0.907851 1.698074 31 1 0 0.562993 1.380340 1.521547 32 8 0 0.951038 -1.262377 3.228782 33 1 0 0.448087 -2.389894 1.004895 34 1 0 -0.479219 -0.932580 0.572690 35 1 0 1.205491 -1.049220 0.091549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501212 0.000000 3 C 2.596493 1.519135 0.000000 4 C 3.892634 2.509573 1.535804 0.000000 5 C 4.421236 2.925383 2.566275 1.501345 0.000000 6 C 5.300873 3.838468 3.753132 2.543385 1.439703 7 C 5.317568 3.997804 4.101916 3.013573 2.492495 8 C 6.529390 5.288363 5.474131 4.358145 3.751853 9 C 7.570968 6.252442 6.379317 5.145187 4.241534 10 C 7.585536 6.177319 6.184043 4.902855 3.744853 11 C 6.561673 5.107233 5.009096 3.762984 2.475703 12 H 6.903341 5.450427 5.236505 4.052439 2.692596 13 H 8.557444 7.145346 7.125377 5.832039 4.612196 14 H 8.532953 7.260114 7.428315 6.197230 5.324691 15 H 6.831846 5.737186 6.012148 5.016633 4.625892 16 H 4.584631 3.395447 3.579123 2.759760 2.726764 17 C 4.787852 3.434591 3.131488 2.543821 1.447749 18 C 5.225341 4.032549 3.335256 2.986174 2.494104 19 C 6.042239 5.030490 4.493367 4.347301 3.757610 20 C 6.411244 5.458276 5.281709 5.153301 4.247690 21 C 6.050832 5.030616 5.156701 4.923043 3.748906 22 C 5.265436 4.057966 4.206743 3.782973 2.478655 23 H 5.295454 4.112798 4.547060 4.077640 2.687333 24 H 6.647311 5.732885 6.056329 5.861373 4.616052 25 H 7.235898 6.400817 6.253230 6.207280 5.330811 26 H 6.659867 5.753305 5.049270 4.994908 4.630059 27 H 5.313810 4.147955 3.084176 2.699673 2.729715 28 H 4.728472 3.442119 2.157296 1.097211 2.101732 29 H 4.187866 2.902963 2.165012 1.087757 2.131680 30 H 2.930284 2.115438 1.094638 2.196305 2.958485 31 H 2.765845 2.163694 1.092472 2.174525 3.489958 32 O 2.388079 1.215658 2.358323 2.691430 2.499033 33 H 1.087524 2.139808 3.506479 4.646247 4.900817 34 H 1.094692 2.127949 2.930822 4.174503 4.947914 35 H 1.092874 2.145744 2.792688 4.265989 4.863716 6 7 8 9 10 6 C 0.000000 7 C 1.415772 0.000000 8 C 2.428824 1.379044 0.000000 9 C 2.802600 2.405580 1.397319 0.000000 10 C 2.433512 2.791935 2.419777 1.392148 0.000000 11 C 1.416349 2.429696 2.788994 2.403422 1.383494 12 H 2.165537 3.411953 3.868923 3.379860 2.134090 13 H 3.413034 3.874073 3.400929 2.150530 1.082418 14 H 3.885841 3.383934 2.151599 1.083245 2.148143 15 H 3.409218 2.135935 1.082425 2.153173 3.398874 16 H 2.167690 1.080677 2.127419 3.380626 3.871847 17 C 2.506039 3.776412 4.912539 5.131927 4.314952 18 C 3.717117 4.963451 6.141029 6.351857 5.463588 19 C 4.866127 6.177094 7.286954 7.352448 6.323770 20 C 5.127616 6.454396 7.443120 7.370674 6.276838 21 C 4.357955 5.619647 6.497224 6.383811 5.342866 22 C 3.006665 4.240806 5.164727 5.176349 4.259630 23 H 2.759680 3.791831 4.552414 4.543291 3.759248 24 H 5.026942 6.207959 6.948391 6.730200 5.695028 25 H 6.183883 7.514439 8.467865 8.328367 7.186221 26 H 5.792031 7.085219 8.217973 8.291834 7.249422 27 H 4.008369 5.124685 6.346049 6.664557 5.875476 28 H 3.133798 3.756595 5.007953 5.648920 5.271560 29 H 2.597562 2.546839 3.805437 4.776768 4.814705 30 H 4.329440 4.936360 6.314394 7.083453 6.701660 31 H 4.553284 4.675498 6.000909 7.024182 6.963320 32 O 3.084340 3.245306 4.442876 5.317157 5.246312 33 H 5.620472 5.589335 6.688084 7.689340 7.739304 34 H 5.724502 5.512168 6.670952 7.839285 8.012435 35 H 5.937621 6.135789 7.409956 8.388975 8.273821 11 12 13 14 15 11 C 0.000000 12 H 1.080718 0.000000 13 H 2.139228 2.454528 0.000000 14 H 3.383797 4.271748 2.476189 0.000000 15 H 3.871200 4.951268 4.293017 2.476433 0.000000 16 H 3.413865 4.314654 4.954148 4.269272 2.447103 17 C 2.941710 2.628619 4.957094 6.189190 5.861303 18 C 4.086963 3.572544 6.009612 7.403927 7.079904 19 C 4.991535 4.271639 6.707220 8.368182 8.262785 20 C 5.043953 4.265495 6.547920 8.330392 8.437613 21 C 4.203830 3.546857 5.634383 7.307270 7.473917 22 C 3.045471 2.626175 4.747519 6.154789 6.129569 23 H 2.754271 2.627730 4.288187 5.468074 5.471041 24 H 4.731264 4.105396 5.873284 7.567907 7.899181 25 H 6.011649 5.173193 7.359221 9.253619 9.468652 26 H 5.925105 5.172007 7.598289 9.305324 9.186480 27 H 4.528396 4.118481 6.474052 7.719235 7.228888 28 H 4.111208 4.216877 6.101093 6.682002 5.709257 29 H 3.906854 4.434467 5.813650 5.764054 4.299702 30 H 5.419478 5.434644 7.557852 8.156421 6.945349 31 H 5.863127 6.157433 7.937438 8.036698 6.401084 32 O 4.265386 4.688618 6.199241 6.303026 4.951048 33 H 6.798138 7.164140 8.683694 8.600555 6.950213 34 H 7.071269 7.518620 9.034367 8.759676 6.826527 35 H 7.145510 7.348813 9.206119 9.388725 7.786170 16 17 18 19 20 16 H 0.000000 17 C 4.098712 0.000000 18 C 5.189576 1.412033 0.000000 19 C 6.460604 2.427033 1.382471 0.000000 20 C 6.834733 2.800055 2.406504 1.395358 0.000000 21 C 6.069869 2.428889 2.789754 2.417739 1.392921 22 C 4.693995 1.412422 2.426673 2.788601 2.405194 23 H 4.302552 2.159034 3.406374 3.869231 3.385205 24 H 6.700869 3.408525 3.871997 3.398823 2.150911 25 H 7.905468 3.883177 3.385517 2.150135 1.083124 26 H 7.324820 3.407075 2.138658 1.082569 2.152307 27 H 5.241127 2.169487 1.082275 2.129639 3.381499 28 H 3.638576 2.818495 2.806044 4.150051 5.175496 29 H 2.087439 3.444882 4.028513 5.400814 6.160932 30 H 4.550400 3.015215 2.807977 3.770920 4.650878 31 H 3.984776 4.173790 4.246507 5.391191 6.280036 32 O 2.832790 3.055209 4.031536 5.010163 5.197041 33 H 4.910635 5.183707 5.775344 6.482810 6.629571 34 H 4.625471 5.542138 5.974056 6.902302 7.377416 35 H 5.461205 4.991883 5.146773 5.806210 6.248025 21 22 23 24 25 21 C 0.000000 22 C 1.383859 0.000000 23 H 2.139896 1.081488 0.000000 24 H 1.082529 2.139379 2.462446 0.000000 25 H 2.149222 3.385476 4.278243 2.477081 0.000000 26 H 3.398002 3.870969 4.951756 4.292319 2.476285 27 H 3.871647 3.414101 4.311201 4.953993 4.270241 28 H 5.195592 4.204307 4.690571 6.214062 6.186527 29 H 5.813039 4.571007 4.667830 6.693042 7.228672 30 H 4.772947 4.078893 4.637893 5.712233 5.539729 31 H 6.232547 5.294206 5.614351 7.140121 7.222451 32 O 4.485060 3.377300 3.168565 5.070020 6.169614 33 H 6.109884 5.384085 5.255422 6.543392 7.401684 34 H 7.026721 6.145464 6.133711 7.657317 8.235269 35 H 6.106034 5.515554 5.729622 6.738134 6.979941 26 27 28 29 30 26 H 0.000000 27 H 2.447144 0.000000 28 H 4.614414 2.171726 0.000000 29 H 6.054377 3.708863 1.736998 0.000000 30 H 4.197158 2.543058 2.448406 3.072083 0.000000 31 H 5.817045 3.792676 2.563891 2.420738 1.744546 32 O 5.894417 4.379973 3.734013 3.008611 2.948977 33 H 7.178727 6.032350 5.565374 4.917709 3.813351 34 H 7.479246 5.913214 4.982656 4.226753 3.465542 35 H 6.280143 5.180449 4.919651 4.736781 2.732561 31 32 33 34 35 31 H 0.000000 32 O 3.170045 0.000000 33 H 3.807203 2.543605 0.000000 34 H 2.708530 3.034671 1.780579 0.000000 35 H 2.891446 3.154745 1.790326 1.755947 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 -2.059538 -3.569955 -1.062239 2 6 0 -1.237599 -2.461035 -0.472027 3 6 0 -1.422123 -2.123333 0.997558 4 6 0 -0.252184 -1.266055 1.502546 5 6 0 0.130346 -0.115665 0.616932 6 6 0 1.515259 0.103130 0.289992 7 6 0 2.421989 -0.974353 0.144116 8 6 0 3.752213 -0.741913 -0.135595 9 6 0 4.227394 0.567817 -0.241942 10 6 0 3.360679 1.645363 -0.081388 11 6 0 2.018316 1.421459 0.167575 12 1 0 1.360021 2.262694 0.331656 13 1 0 3.735590 2.658970 -0.141995 14 1 0 5.276426 0.744596 -0.446150 15 1 0 4.427552 -1.575727 -0.278124 16 1 0 2.060765 -1.992103 0.183684 17 6 0 -0.869808 0.872096 0.270526 18 6 0 -1.943523 1.167897 1.138556 19 6 0 -2.884146 2.120652 0.794013 20 6 0 -2.804652 2.767357 -0.439875 21 6 0 -1.770226 2.468309 -1.323480 22 6 0 -0.803802 1.542733 -0.970774 23 1 0 -0.024999 1.280648 -1.673905 24 1 0 -1.722985 2.954392 -2.289586 25 1 0 -3.552963 3.501499 -0.712316 26 1 0 -3.680756 2.366255 1.484700 27 1 0 -2.007415 0.693386 2.109163 28 1 0 -0.517588 -0.842756 2.479403 29 1 0 0.616917 -1.893342 1.687994 30 1 0 -2.382122 -1.605147 1.087654 31 1 0 -1.517161 -3.032307 1.596081 32 8 0 -0.444651 -1.811830 -1.125930 33 1 0 -1.959182 -3.583138 -2.145042 34 1 0 -1.716894 -4.526274 -0.654320 35 1 0 -3.109586 -3.464032 -0.778421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5112040 0.3716119 0.2530083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1247.5320434285 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.08D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.07D-07 NBFU= 585 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379821/Gau-1340809.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) = -733.234363384 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 585 NBasis= 588 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 585 NOA= 63 NOB= 63 NVA= 522 NVB= 522 **** Warning!!: The largest alpha MO coefficient is 0.15537095D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 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=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.29D-14 1.00D-09 XBig12= 5.01D+02 1.41D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.29D-14 1.00D-09 XBig12= 6.71D+01 1.34D+00. 105 vectors produced by pass 2 Test12= 3.29D-14 1.00D-09 XBig12= 8.64D-01 1.26D-01. 105 vectors produced by pass 3 Test12= 3.29D-14 1.00D-09 XBig12= 3.20D-03 4.91D-03. 105 vectors produced by pass 4 Test12= 3.29D-14 1.00D-09 XBig12= 7.72D-06 2.32D-04. 98 vectors produced by pass 5 Test12= 3.29D-14 1.00D-09 XBig12= 1.12D-08 7.71D-06. 32 vectors produced by pass 6 Test12= 3.29D-14 1.00D-09 XBig12= 1.32D-11 2.84D-07. 3 vectors produced by pass 7 Test12= 3.29D-14 1.00D-09 XBig12= 1.36D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 658 with 108 vectors. Isotropic polarizability for W= 0.000000 219.75 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.26324 -10.40285 -10.39937 -10.33649 -10.33573 Alpha occ. eigenvalues -- -10.33409 -10.32560 -10.32551 -10.32533 -10.32363 Alpha occ. eigenvalues -- -10.32268 -10.32124 -10.31885 -10.31215 -10.31094 Alpha occ. eigenvalues -- -10.31029 -10.31009 -10.29599 -1.19547 -1.02892 Alpha occ. eigenvalues -- -1.00153 -0.96922 -0.92559 -0.89721 -0.89584 Alpha occ. eigenvalues -- -0.88879 -0.87853 -0.83143 -0.78708 -0.75874 Alpha occ. eigenvalues -- -0.74887 -0.74313 -0.70472 -0.67661 -0.66851 Alpha occ. eigenvalues -- -0.64792 -0.62742 -0.62285 -0.61226 -0.60161 Alpha occ. eigenvalues -- -0.59328 -0.58800 -0.57884 -0.57198 -0.56725 Alpha occ. eigenvalues -- -0.56656 -0.55568 -0.55036 -0.53432 -0.51704 Alpha occ. eigenvalues -- -0.51552 -0.50848 -0.50506 -0.50150 -0.49409 Alpha occ. eigenvalues -- -0.49353 -0.48415 -0.47804 -0.43554 -0.40259 Alpha occ. eigenvalues -- -0.39641 -0.39553 -0.39284 Alpha virt. eigenvalues -- -0.25945 -0.16467 -0.16171 -0.15499 -0.14251 Alpha virt. eigenvalues -- -0.11953 -0.11322 -0.09508 -0.09305 -0.08945 Alpha virt. eigenvalues -- -0.07651 -0.07255 -0.06944 -0.06500 -0.05947 Alpha virt. eigenvalues -- -0.05723 -0.05011 -0.04880 -0.04228 -0.03737 Alpha virt. eigenvalues -- -0.03592 -0.02736 -0.02190 -0.02086 -0.01598 Alpha virt. eigenvalues -- -0.01413 -0.01180 -0.00751 -0.00661 -0.00382 Alpha virt. eigenvalues -- 0.00390 0.00697 0.01242 0.01532 0.01878 Alpha virt. eigenvalues -- 0.01983 0.02517 0.03188 0.03699 0.03891 Alpha virt. eigenvalues -- 0.04241 0.04486 0.04760 0.05014 0.05291 Alpha virt. eigenvalues -- 0.05901 0.06109 0.06315 0.06934 0.07035 Alpha virt. eigenvalues -- 0.07502 0.07755 0.08152 0.08418 0.08942 Alpha virt. eigenvalues -- 0.09123 0.09348 0.09647 0.09986 0.10173 Alpha virt. eigenvalues -- 0.10381 0.10697 0.10797 0.11124 0.11240 Alpha virt. eigenvalues -- 0.11759 0.12060 0.12308 0.12409 0.12857 Alpha virt. eigenvalues -- 0.13269 0.13527 0.13607 0.14075 0.14386 Alpha virt. eigenvalues -- 0.14623 0.15059 0.15479 0.15728 0.15797 Alpha virt. eigenvalues -- 0.16116 0.16444 0.16858 0.16962 0.17429 Alpha virt. eigenvalues -- 0.18124 0.18735 0.19182 0.19385 0.19429 Alpha virt. eigenvalues -- 0.20189 0.20511 0.21037 0.21180 0.21475 Alpha virt. eigenvalues -- 0.22049 0.22581 0.23080 0.24070 0.24152 Alpha virt. eigenvalues -- 0.25047 0.25457 0.26254 0.26576 0.27295 Alpha virt. eigenvalues -- 0.27932 0.29004 0.30561 0.31919 0.32148 Alpha virt. eigenvalues -- 0.32912 0.33672 0.35142 0.35722 0.36016 Alpha virt. eigenvalues -- 0.37765 0.38269 0.38741 0.38947 0.39407 Alpha virt. eigenvalues -- 0.39660 0.39989 0.40241 0.40880 0.41363 Alpha virt. eigenvalues -- 0.41932 0.42329 0.42865 0.42915 0.43283 Alpha virt. eigenvalues -- 0.44456 0.45326 0.45800 0.45891 0.47133 Alpha virt. eigenvalues -- 0.47428 0.47809 0.47952 0.48249 0.49412 Alpha virt. eigenvalues -- 0.50192 0.50539 0.50871 0.51118 0.51582 Alpha virt. eigenvalues -- 0.51949 0.52344 0.52680 0.52901 0.53216 Alpha virt. eigenvalues -- 0.53574 0.53793 0.54749 0.54964 0.55326 Alpha virt. eigenvalues -- 0.56291 0.57005 0.57223 0.57720 0.58309 Alpha virt. eigenvalues -- 0.58363 0.59139 0.59286 0.60141 0.60707 Alpha virt. eigenvalues -- 0.60859 0.61135 0.62490 0.62772 0.63262 Alpha virt. eigenvalues -- 0.63806 0.64384 0.64533 0.65172 0.66018 Alpha virt. eigenvalues -- 0.66313 0.66889 0.67164 0.67885 0.68487 Alpha virt. eigenvalues -- 0.68857 0.69068 0.69319 0.69810 0.70142 Alpha virt. eigenvalues -- 0.70940 0.71485 0.71946 0.72338 0.72902 Alpha virt. eigenvalues -- 0.73837 0.74961 0.75624 0.76662 0.76923 Alpha virt. eigenvalues -- 0.78748 0.78991 0.79434 0.80472 0.80647 Alpha virt. eigenvalues -- 0.81716 0.82959 0.84279 0.86377 0.86946 Alpha virt. eigenvalues -- 0.87790 0.89467 0.89560 0.91250 0.91537 Alpha virt. eigenvalues -- 0.91976 0.93289 0.94610 0.95712 0.96496 Alpha virt. eigenvalues -- 0.96938 0.98858 1.00531 1.01063 1.01831 Alpha virt. eigenvalues -- 1.03084 1.04447 1.04953 1.07075 1.07417 Alpha virt. eigenvalues -- 1.08448 1.08536 1.09082 1.10030 1.10921 Alpha virt. eigenvalues -- 1.11821 1.12364 1.12838 1.13611 1.14327 Alpha virt. eigenvalues -- 1.16121 1.16299 1.17696 1.19474 1.19511 Alpha virt. eigenvalues -- 1.19753 1.20643 1.20905 1.21718 1.22003 Alpha virt. eigenvalues -- 1.22668 1.22834 1.23317 1.23774 1.24901 Alpha virt. eigenvalues -- 1.25207 1.25234 1.25752 1.27534 1.28620 Alpha virt. eigenvalues -- 1.29757 1.30842 1.33080 1.34067 1.35430 Alpha virt. eigenvalues -- 1.36698 1.36883 1.37859 1.39164 1.40222 Alpha virt. eigenvalues -- 1.41016 1.41842 1.42831 1.44039 1.45175 Alpha virt. eigenvalues -- 1.45509 1.46904 1.47623 1.48503 1.50023 Alpha virt. eigenvalues -- 1.51585 1.52858 1.54639 1.54773 1.55862 Alpha virt. eigenvalues -- 1.58344 1.59106 1.60997 1.61926 1.62930 Alpha virt. eigenvalues -- 1.63754 1.66154 1.66843 1.66874 1.69581 Alpha virt. eigenvalues -- 1.71638 1.72583 1.74995 1.77383 1.79289 Alpha virt. eigenvalues -- 1.80215 1.80814 1.82341 1.83431 1.85323 Alpha virt. eigenvalues -- 1.87044 1.87616 1.88367 1.89699 1.92084 Alpha virt. eigenvalues -- 1.94305 2.01135 2.01322 2.04967 2.07786 Alpha virt. eigenvalues -- 2.08838 2.11269 2.11690 2.12490 2.13185 Alpha virt. eigenvalues -- 2.15263 2.16439 2.19714 2.20498 2.21496 Alpha virt. eigenvalues -- 2.22175 2.22365 2.23556 2.24902 2.27316 Alpha virt. eigenvalues -- 2.30664 2.32008 2.35767 2.36339 2.39410 Alpha virt. eigenvalues -- 2.41755 2.43609 2.47343 2.48900 2.50676 Alpha virt. eigenvalues -- 2.53118 2.53945 2.54304 2.54819 2.55046 Alpha virt. eigenvalues -- 2.55710 2.56713 2.59146 2.62634 2.63289 Alpha virt. eigenvalues -- 2.63914 2.64231 2.65052 2.65743 2.66242 Alpha virt. eigenvalues -- 2.66937 2.68746 2.70537 2.71356 2.71582 Alpha virt. eigenvalues -- 2.71869 2.73015 2.73732 2.74097 2.75080 Alpha virt. eigenvalues -- 2.76774 2.77489 2.79196 2.80521 2.81646 Alpha virt. eigenvalues -- 2.84863 2.85256 2.85411 2.86067 2.90669 Alpha virt. eigenvalues -- 2.92235 2.93950 2.95978 2.96679 2.98007 Alpha virt. eigenvalues -- 2.99254 2.99726 3.00349 3.01416 3.02205 Alpha virt. eigenvalues -- 3.02838 3.03640 3.04728 3.07745 3.08868 Alpha virt. eigenvalues -- 3.10015 3.11159 3.12484 3.14389 3.14687 Alpha virt. eigenvalues -- 3.15404 3.16309 3.17122 3.17373 3.18437 Alpha virt. eigenvalues -- 3.19323 3.20178 3.20990 3.21787 3.23108 Alpha virt. eigenvalues -- 3.23452 3.24309 3.26137 3.27154 3.27817 Alpha virt. eigenvalues -- 3.28975 3.29834 3.31270 3.31991 3.33678 Alpha virt. eigenvalues -- 3.34650 3.35522 3.36491 3.37745 3.38227 Alpha virt. eigenvalues -- 3.39141 3.39952 3.40578 3.41486 3.41747 Alpha virt. eigenvalues -- 3.42898 3.43399 3.43722 3.44290 3.44766 Alpha virt. eigenvalues -- 3.45460 3.46641 3.47551 3.47808 3.48037 Alpha virt. eigenvalues -- 3.49129 3.50243 3.50795 3.51898 3.52640 Alpha virt. eigenvalues -- 3.53143 3.54804 3.55996 3.56780 3.59532 Alpha virt. eigenvalues -- 3.60560 3.61301 3.62091 3.62565 3.63277 Alpha virt. eigenvalues -- 3.63600 3.64844 3.65657 3.66100 3.67749 Alpha virt. eigenvalues -- 3.67890 3.70529 3.72039 3.72692 3.73256 Alpha virt. eigenvalues -- 3.75592 3.76681 3.77245 3.78526 3.79750 Alpha virt. eigenvalues -- 3.80505 3.81182 3.81644 3.82081 3.83582 Alpha virt. eigenvalues -- 3.84770 3.85533 3.86708 3.89408 3.93904 Alpha virt. eigenvalues -- 3.94666 4.01271 4.04587 4.04834 4.07204 Alpha virt. eigenvalues -- 4.08491 4.12302 4.13917 4.15032 4.17007 Alpha virt. eigenvalues -- 4.21094 4.24540 4.37025 4.41386 4.42575 Alpha virt. eigenvalues -- 4.43304 4.47062 4.48826 4.57668 4.59394 Alpha virt. eigenvalues -- 4.67575 4.67938 4.77019 4.97901 5.01302 Alpha virt. eigenvalues -- 5.15124 5.15710 5.26126 5.90636 6.76911 Alpha virt. eigenvalues -- 6.84521 6.93340 7.13102 7.15717 23.52091 Alpha virt. eigenvalues -- 23.63109 23.76229 23.80478 23.85475 23.85779 Alpha virt. eigenvalues -- 23.88692 23.88961 23.89177 23.94145 23.94955 Alpha virt. eigenvalues -- 23.95861 23.98949 24.01204 24.02624 24.03562 Alpha virt. eigenvalues -- 24.06354 49.90051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.957613 -0.429441 0.022067 -0.238436 -0.030158 0.011184 2 C -0.429441 5.555740 -0.142988 0.397956 -0.029532 0.027394 3 C 0.022067 -0.142988 6.463946 -0.864613 -0.156718 -0.153480 4 C -0.238436 0.397956 -0.864613 8.530920 -0.594444 -0.470835 5 C -0.030158 -0.029532 -0.156718 -0.594444 7.048253 0.576816 6 C 0.011184 0.027394 -0.153480 -0.470835 0.576816 7.052616 7 C 0.025153 0.076578 0.074589 0.067635 -0.955025 0.315763 8 C -0.002120 -0.063928 0.138794 -0.231284 0.053733 -0.167732 9 C 0.003655 0.012604 -0.011100 0.042808 -0.334442 -0.595465 10 C -0.002722 -0.033087 0.002975 -0.173939 0.174288 0.085857 11 C 0.007208 0.014001 -0.113383 0.010807 -0.204985 -0.557004 12 H 0.000004 0.000414 -0.000403 0.002404 0.007357 -0.037378 13 H 0.000007 0.000087 0.000007 -0.000692 0.001887 0.016935 14 H -0.000004 -0.000012 -0.000052 0.000381 0.000955 0.005564 15 H -0.000082 -0.000128 0.000073 0.001446 0.003310 0.016298 16 H 0.005899 0.005833 0.009789 -0.043988 0.010666 -0.047145 17 C -0.032220 -0.066632 0.031023 0.009813 0.168870 -0.793642 18 C 0.013920 -0.123726 0.561352 -0.846382 0.124721 0.179806 19 C -0.012998 0.022548 -0.063326 0.114177 -0.108265 -0.275454 20 C 0.008003 -0.019029 0.081161 -0.092654 -0.214563 -0.051256 21 C -0.007006 0.035105 -0.185297 0.173924 0.236649 0.003750 22 C 0.027847 0.092297 -0.163353 0.104884 -0.588910 -0.149843 23 H -0.000979 -0.001225 -0.003240 -0.006305 -0.029544 0.023138 24 H 0.000031 -0.000190 0.000295 0.000206 0.003312 -0.003565 25 H -0.000012 0.000017 -0.000169 0.000609 -0.001020 -0.000057 26 H 0.000087 0.000066 -0.000142 0.001801 0.003955 0.000621 27 H -0.000593 -0.002994 -0.001808 -0.029150 0.021029 0.013977 28 H 0.002150 0.008928 -0.024678 0.371701 -0.027188 0.030759 29 H 0.004474 0.005500 -0.048981 0.397316 -0.014307 -0.063352 30 H 0.027135 -0.030721 0.363930 -0.013435 -0.024848 0.008307 31 H -0.022299 -0.026905 0.446004 -0.028841 0.009810 0.000559 32 O 0.137317 0.273700 -0.032199 -0.046594 -0.057155 -0.005306 33 H 0.453327 -0.072981 -0.001386 0.001185 0.001020 -0.000403 34 H 0.352112 0.021609 0.000135 -0.006308 -0.002304 0.002471 35 H 0.388008 -0.044964 0.013383 0.006417 -0.006292 0.000309 7 8 9 10 11 12 1 C 0.025153 -0.002120 0.003655 -0.002722 0.007208 0.000004 2 C 0.076578 -0.063928 0.012604 -0.033087 0.014001 0.000414 3 C 0.074589 0.138794 -0.011100 0.002975 -0.113383 -0.000403 4 C 0.067635 -0.231284 0.042808 -0.173939 0.010807 0.002404 5 C -0.955025 0.053733 -0.334442 0.174288 -0.204985 0.007357 6 C 0.315763 -0.167732 -0.595465 0.085857 -0.557004 -0.037378 7 C 10.039019 -1.197169 0.900140 -1.832221 -0.262635 0.022161 8 C -1.197169 7.392435 0.006933 0.959039 -1.056316 -0.004192 9 C 0.900140 0.006933 5.622412 -0.462143 0.730146 0.016856 10 C -1.832221 0.959039 -0.462143 8.386596 -1.753340 -0.110493 11 C -0.262635 -1.056316 0.730146 -1.753340 8.706260 0.476899 12 H 0.022161 -0.004192 0.016856 -0.110493 0.476899 0.526549 13 H 0.001431 0.013452 -0.054961 0.403874 -0.032974 -0.005112 14 H 0.013464 -0.061363 0.424201 -0.049510 0.011098 -0.000312 15 H -0.004881 0.384579 -0.061858 0.014465 -0.004679 0.000070 16 H 0.410554 -0.023079 0.010614 0.001394 -0.005004 -0.000351 17 C -1.233193 0.331187 -0.234300 0.508270 -0.009361 -0.009354 18 C 0.158860 0.058857 -0.058402 0.147349 -0.828697 -0.020017 19 C -0.196649 -0.013465 -0.005035 0.070035 0.224071 -0.000891 20 C -0.001355 0.000018 -0.001862 0.001359 -0.018786 -0.001403 21 C 0.065377 0.013157 0.017738 0.074554 0.187795 -0.002381 22 C -0.178321 -0.232622 0.120050 -0.270935 0.968557 0.001060 23 H 0.013332 -0.000307 0.002182 -0.004583 -0.009470 -0.001644 24 H -0.000915 -0.000056 0.000075 -0.000348 0.002568 0.000042 25 H 0.000035 -0.000003 -0.000002 -0.000288 -0.000567 0.000005 26 H 0.000162 -0.000003 0.000003 -0.000049 -0.000526 -0.000008 27 H 0.002367 -0.000151 0.000121 -0.000070 0.001040 0.000019 28 H -0.012937 -0.005304 0.000502 0.001969 0.009025 0.000043 29 H 0.048919 0.021008 0.001635 -0.002214 -0.005577 0.000043 30 H -0.005515 -0.001076 0.000091 -0.000221 0.002325 0.000002 31 H 0.006328 -0.001402 0.000126 -0.000156 -0.000670 -0.000001 32 O -0.025200 0.029106 0.002688 0.009495 0.033568 -0.000110 33 H -0.000065 -0.000122 -0.000007 0.000023 -0.000104 0.000000 34 H -0.000734 -0.000928 0.000020 -0.000029 0.000394 -0.000000 35 H -0.000573 0.000123 -0.000012 -0.000004 -0.000306 0.000000 13 14 15 16 17 18 1 C 0.000007 -0.000004 -0.000082 0.005899 -0.032220 0.013920 2 C 0.000087 -0.000012 -0.000128 0.005833 -0.066632 -0.123726 3 C 0.000007 -0.000052 0.000073 0.009789 0.031023 0.561352 4 C -0.000692 0.000381 0.001446 -0.043988 0.009813 -0.846382 5 C 0.001887 0.000955 0.003310 0.010666 0.168870 0.124721 6 C 0.016935 0.005564 0.016298 -0.047145 -0.793642 0.179806 7 C 0.001431 0.013464 -0.004881 0.410554 -1.233193 0.158860 8 C 0.013452 -0.061363 0.384579 -0.023079 0.331187 0.058857 9 C -0.054961 0.424201 -0.061858 0.010614 -0.234300 -0.058402 10 C 0.403874 -0.049510 0.014465 0.001394 0.508270 0.147349 11 C -0.032974 0.011098 -0.004679 -0.005004 -0.009361 -0.828697 12 H -0.005112 -0.000312 0.000070 -0.000351 -0.009354 -0.020017 13 H 0.540646 -0.004844 -0.000301 0.000079 0.001411 0.000522 14 H -0.004844 0.536126 -0.004655 -0.000336 0.000415 0.000048 15 H -0.000301 -0.004655 0.541195 -0.005264 0.000441 0.000119 16 H 0.000079 -0.000336 -0.005264 0.548391 0.002279 0.002058 17 C 0.001411 0.000415 0.000441 0.002279 7.704426 -0.922207 18 C 0.000522 0.000048 0.000119 0.002058 -0.922207 9.697107 19 C 0.000018 -0.000001 0.000002 -0.000175 0.455419 -1.010278 20 C 0.000024 -0.000002 0.000002 0.000087 -0.609659 0.837145 21 C -0.001055 -0.000153 -0.000064 -0.000991 -0.110165 -1.594524 22 C -0.000969 -0.000454 -0.000447 -0.004405 0.157238 -0.290520 23 H 0.000045 0.000004 -0.000005 0.000036 -0.027410 0.039973 24 H 0.000001 0.000000 -0.000000 0.000000 0.006344 -0.016396 25 H -0.000000 -0.000000 0.000000 -0.000000 0.003009 0.024363 26 H 0.000000 0.000000 -0.000000 -0.000000 0.012837 -0.012151 27 H 0.000000 -0.000000 -0.000000 0.000007 -0.107953 0.427566 28 H -0.000001 -0.000000 -0.000002 0.000366 -0.048981 0.007383 29 H 0.000003 -0.000002 0.000058 0.002816 0.018406 0.007535 30 H -0.000000 0.000000 -0.000000 -0.000093 -0.003351 0.031836 31 H 0.000000 -0.000000 0.000000 0.000087 -0.007691 -0.007699 32 O 0.000001 0.000008 -0.000008 -0.004621 -0.018522 -0.040351 33 H -0.000000 0.000000 0.000000 -0.000001 -0.000361 0.000805 34 H 0.000000 -0.000000 0.000000 -0.000032 -0.001948 -0.000794 35 H -0.000000 0.000000 -0.000000 0.000000 0.003873 -0.001074 19 20 21 22 23 24 1 C -0.012998 0.008003 -0.007006 0.027847 -0.000979 0.000031 2 C 0.022548 -0.019029 0.035105 0.092297 -0.001225 -0.000190 3 C -0.063326 0.081161 -0.185297 -0.163353 -0.003240 0.000295 4 C 0.114177 -0.092654 0.173924 0.104884 -0.006305 0.000206 5 C -0.108265 -0.214563 0.236649 -0.588910 -0.029544 0.003312 6 C -0.275454 -0.051256 0.003750 -0.149843 0.023138 -0.003565 7 C -0.196649 -0.001355 0.065377 -0.178321 0.013332 -0.000915 8 C -0.013465 0.000018 0.013157 -0.232622 -0.000307 -0.000056 9 C -0.005035 -0.001862 0.017738 0.120050 0.002182 0.000075 10 C 0.070035 0.001359 0.074554 -0.270935 -0.004583 -0.000348 11 C 0.224071 -0.018786 0.187795 0.968557 -0.009470 0.002568 12 H -0.000891 -0.001403 -0.002381 0.001060 -0.001644 0.000042 13 H 0.000018 0.000024 -0.001055 -0.000969 0.000045 0.000001 14 H -0.000001 -0.000002 -0.000153 -0.000454 0.000004 0.000000 15 H 0.000002 0.000002 -0.000064 -0.000447 -0.000005 -0.000000 16 H -0.000175 0.000087 -0.000991 -0.004405 0.000036 0.000000 17 C 0.455419 -0.609659 -0.110165 0.157238 -0.027410 0.006344 18 C -1.010278 0.837145 -1.594524 -0.290520 0.039973 -0.016396 19 C 6.234739 0.074701 0.682614 -0.309360 -0.011327 0.023093 20 C 0.074701 5.541200 -0.207412 0.377459 0.018803 -0.062797 21 C 0.682614 -0.207412 7.618551 -1.115054 -0.083957 0.419591 22 C -0.309360 0.377459 -1.115054 7.415127 0.432083 -0.022529 23 H -0.011327 0.018803 -0.083957 0.432083 0.519256 -0.004776 24 H 0.023093 -0.062797 0.419591 -0.022529 -0.004776 0.539760 25 H -0.067730 0.434818 -0.062821 0.015453 -0.000299 -0.004861 26 H 0.388779 -0.059093 0.012204 -0.000402 0.000069 -0.000302 27 H -0.015863 0.018712 0.003614 0.010834 -0.000368 0.000083 28 H 0.034097 0.000425 0.000120 -0.002416 0.000046 0.000000 29 H -0.004510 0.000658 -0.001849 -0.002952 -0.000050 -0.000001 30 H -0.016007 0.002463 -0.001946 0.014336 0.000027 -0.000002 31 H -0.000937 -0.000424 0.000389 -0.000538 -0.000004 0.000000 32 O 0.005980 0.002263 0.009424 0.063932 -0.001883 0.000014 33 H 0.000093 -0.000003 -0.000126 -0.000440 0.000002 -0.000000 34 H 0.000198 -0.000029 -0.000032 0.000655 -0.000000 -0.000000 35 H 0.000245 -0.000037 0.000718 0.000378 -0.000001 0.000000 25 26 27 28 29 30 1 C -0.000012 0.000087 -0.000593 0.002150 0.004474 0.027135 2 C 0.000017 0.000066 -0.002994 0.008928 0.005500 -0.030721 3 C -0.000169 -0.000142 -0.001808 -0.024678 -0.048981 0.363930 4 C 0.000609 0.001801 -0.029150 0.371701 0.397316 -0.013435 5 C -0.001020 0.003955 0.021029 -0.027188 -0.014307 -0.024848 6 C -0.000057 0.000621 0.013977 0.030759 -0.063352 0.008307 7 C 0.000035 0.000162 0.002367 -0.012937 0.048919 -0.005515 8 C -0.000003 -0.000003 -0.000151 -0.005304 0.021008 -0.001076 9 C -0.000002 0.000003 0.000121 0.000502 0.001635 0.000091 10 C -0.000288 -0.000049 -0.000070 0.001969 -0.002214 -0.000221 11 C -0.000567 -0.000526 0.001040 0.009025 -0.005577 0.002325 12 H 0.000005 -0.000008 0.000019 0.000043 0.000043 0.000002 13 H -0.000000 0.000000 0.000000 -0.000001 0.000003 -0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000002 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000002 0.000058 -0.000000 16 H -0.000000 -0.000000 0.000007 0.000366 0.002816 -0.000093 17 C 0.003009 0.012837 -0.107953 -0.048981 0.018406 -0.003351 18 C 0.024363 -0.012151 0.427566 0.007383 0.007535 0.031836 19 C -0.067730 0.388779 -0.015863 0.034097 -0.004510 -0.016007 20 C 0.434818 -0.059093 0.018712 0.000425 0.000658 0.002463 21 C -0.062821 0.012204 0.003614 0.000120 -0.001849 -0.001946 22 C 0.015453 -0.000402 0.010834 -0.002416 -0.002952 0.014336 23 H -0.000299 0.000069 -0.000368 0.000046 -0.000050 0.000027 24 H -0.004861 -0.000302 0.000083 0.000000 -0.000001 -0.000002 25 H 0.537136 -0.004674 -0.000350 0.000000 -0.000000 0.000002 26 H -0.004674 0.541881 -0.005509 -0.000002 -0.000001 0.000007 27 H -0.000350 -0.005509 0.548702 0.002249 -0.000136 -0.001267 28 H 0.000000 -0.000002 0.002249 0.515282 -0.029723 -0.008307 29 H -0.000000 -0.000001 -0.000136 -0.029723 0.524381 0.005380 30 H 0.000002 0.000007 -0.001267 -0.008307 0.005380 0.516813 31 H 0.000000 -0.000001 -0.000007 -0.002370 -0.005993 -0.029885 32 O 0.000007 0.000004 -0.000382 0.000971 -0.007751 -0.001928 33 H 0.000000 -0.000000 -0.000000 0.000007 -0.000016 -0.000262 34 H 0.000000 -0.000000 -0.000002 -0.000020 0.000126 0.000233 35 H -0.000000 -0.000000 0.000016 -0.000011 0.000019 0.001159 31 32 33 34 35 1 C -0.022299 0.137317 0.453327 0.352112 0.388008 2 C -0.026905 0.273700 -0.072981 0.021609 -0.044964 3 C 0.446004 -0.032199 -0.001386 0.000135 0.013383 4 C -0.028841 -0.046594 0.001185 -0.006308 0.006417 5 C 0.009810 -0.057155 0.001020 -0.002304 -0.006292 6 C 0.000559 -0.005306 -0.000403 0.002471 0.000309 7 C 0.006328 -0.025200 -0.000065 -0.000734 -0.000573 8 C -0.001402 0.029106 -0.000122 -0.000928 0.000123 9 C 0.000126 0.002688 -0.000007 0.000020 -0.000012 10 C -0.000156 0.009495 0.000023 -0.000029 -0.000004 11 C -0.000670 0.033568 -0.000104 0.000394 -0.000306 12 H -0.000001 -0.000110 0.000000 -0.000000 0.000000 13 H 0.000000 0.000001 -0.000000 0.000000 -0.000000 14 H -0.000000 0.000008 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000008 0.000000 0.000000 -0.000000 16 H 0.000087 -0.004621 -0.000001 -0.000032 0.000000 17 C -0.007691 -0.018522 -0.000361 -0.001948 0.003873 18 C -0.007699 -0.040351 0.000805 -0.000794 -0.001074 19 C -0.000937 0.005980 0.000093 0.000198 0.000245 20 C -0.000424 0.002263 -0.000003 -0.000029 -0.000037 21 C 0.000389 0.009424 -0.000126 -0.000032 0.000718 22 C -0.000538 0.063932 -0.000440 0.000655 0.000378 23 H -0.000004 -0.001883 0.000002 -0.000000 -0.000001 24 H 0.000000 0.000014 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000007 0.000000 0.000000 -0.000000 26 H -0.000001 0.000004 -0.000000 -0.000000 -0.000000 27 H -0.000007 -0.000382 -0.000000 -0.000002 0.000016 28 H -0.002370 0.000971 0.000007 -0.000020 -0.000011 29 H -0.005993 -0.007751 -0.000016 0.000126 0.000019 30 H -0.029885 -0.001928 -0.000262 0.000233 0.001159 31 H 0.508603 0.000444 0.000101 -0.000070 -0.000442 32 O 0.000444 7.996050 0.004019 0.000922 0.003838 33 H 0.000101 0.004019 0.488048 -0.018818 -0.020786 34 H -0.000070 0.000922 -0.018818 0.508420 -0.025647 35 H -0.000442 0.003838 -0.020786 -0.025647 0.523206 Mulliken charges: 1 1 C -0.668130 2 C 0.538107 3 C -0.242206 4 C -0.548489 5 C 0.933068 6 C 0.999792 7 C -0.334478 8 C -0.339798 9 C -0.096008 10 C -0.145187 11 C -0.521379 12 H 0.140120 13 H 0.120476 14 H 0.129437 15 H 0.120317 16 H 0.124528 17 C 0.821689 18 C -0.548107 19 C -0.218537 20 C -0.058936 21 C -0.180442 22 C -0.467723 23 H 0.138384 24 H 0.121321 25 H 0.127399 26 H 0.120386 27 H 0.116267 28 H 0.175919 29 H 0.149138 30 H 0.164817 31 H 0.163882 32 O -0.331740 33 H 0.167254 34 H 0.170401 35 H 0.158456 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.172018 2 C 0.538107 3 C 0.086494 4 C -0.223432 5 C 0.933068 6 C 0.999792 7 C -0.209950 8 C -0.219481 9 C 0.033429 10 C -0.024711 11 C -0.381259 17 C 0.821689 18 C -0.431840 19 C -0.098150 20 C 0.068463 21 C -0.059121 22 C -0.329339 32 O -0.331740 APT charges: 1 1 C -0.101446 2 C 0.686461 3 C -0.024425 4 C -0.121594 5 C 1.392389 6 C -0.623852 7 C 0.197813 8 C -0.182920 9 C 0.141141 10 C -0.198034 11 C 0.160013 12 H 0.061656 13 H 0.064696 14 H 0.072686 15 H 0.062427 16 H 0.060513 17 C -0.527484 18 C 0.157945 19 C -0.155088 20 C 0.115941 21 C -0.152958 22 C 0.108103 23 H 0.060746 24 H 0.063293 25 H 0.069579 26 H 0.061834 27 H 0.054774 28 H 0.060042 29 H 0.020288 30 H 0.040589 31 H 0.024961 32 O -0.761527 33 H 0.035964 34 H 0.042840 35 H 0.032634 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009991 2 C 0.686461 3 C 0.041125 4 C -0.041264 5 C 1.392389 6 C -0.623852 7 C 0.258327 8 C -0.120493 9 C 0.213827 10 C -0.133338 11 C 0.221669 17 C -0.527484 18 C 0.212719 19 C -0.093254 20 C 0.185520 21 C -0.089665 22 C 0.168849 32 O -0.761527 Electronic spatial extent (au): = 4527.3408 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8807 Y= -0.7959 Z= 1.7428 Tot= 2.1087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7586 YY= -70.4005 ZZ= -97.7540 XY= 1.3447 XZ= -3.2025 YZ= -5.5380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.5458 YY= 5.9039 ZZ= -21.4496 XY= 1.3447 XZ= -3.2025 YZ= -5.5380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.0758 YYY= -45.1830 ZZZ= 1.0646 XYY= -44.2393 XXY= 20.7401 XXZ= -9.7534 XZZ= -23.9594 YZZ= -0.8975 YYZ= -16.0946 XYZ= -2.1637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2559.7504 YYYY= -1964.2870 ZZZZ= -558.6360 XXXY= -28.6840 XXXZ= -86.6983 YYYX= 42.8881 YYYZ= -12.8173 ZZZX= -4.7003 ZZZY= -15.1102 XXYY= -676.9033 XXZZ= -645.3128 YYZZ= -440.2659 XXYZ= 10.5303 YYXZ= 39.1748 ZZXY= -8.6797 N-N= 1.247532043428D+03 E-N=-4.180875592811D+03 KE= 7.300662233908D+02 Exact polarizability: 288.284 -13.404 223.054 -10.248 -10.242 147.908 Approx polarizability: 450.138 -33.943 349.757 -31.572 -27.340 260.727 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 --- -5.7220 -2.2290 -0.0003 0.0003 0.0006 4.5631 Low frequencies --- 44.8005 49.5368 65.3693 Diagonal vibrational polarizability: 63.3592248 126.4139049 22.4645831 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 -- 44.7995 49.5349 65.3691 Red. masses -- 3.7095 3.8139 4.7527 Frc consts -- 0.0044 0.0055 0.0120 IR Inten -- 0.0843 2.7871 4.9491 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.23 0.02 0.06 0.08 -0.13 0.13 0.12 -0.06 2 6 0.09 -0.08 -0.01 0.03 0.06 -0.05 0.06 0.13 0.02 3 6 -0.02 -0.01 -0.04 -0.02 0.01 -0.05 0.05 0.01 0.04 4 6 -0.07 0.03 0.00 -0.03 -0.01 0.01 -0.00 0.06 0.09 5 6 -0.05 0.02 0.00 0.00 -0.02 0.01 0.00 0.04 0.07 6 6 -0.05 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 0.05 7 6 -0.07 -0.02 0.00 0.03 -0.02 0.17 -0.05 -0.04 0.02 8 6 -0.07 -0.05 -0.02 0.03 -0.02 0.17 -0.05 -0.11 -0.06 9 6 -0.05 -0.07 -0.04 -0.00 -0.02 0.00 0.00 -0.14 -0.11 10 6 -0.02 -0.05 -0.04 -0.03 -0.02 -0.16 0.07 -0.10 -0.06 11 6 -0.02 -0.02 -0.02 -0.03 -0.03 -0.14 0.07 -0.03 0.02 12 1 -0.00 0.00 -0.02 -0.05 -0.02 -0.26 0.12 0.01 0.04 13 1 -0.00 -0.05 -0.06 -0.06 -0.02 -0.29 0.11 -0.11 -0.10 14 1 -0.05 -0.09 -0.06 -0.00 -0.02 -0.00 -0.00 -0.19 -0.18 15 1 -0.09 -0.07 -0.01 0.06 -0.02 0.30 -0.10 -0.15 -0.09 16 1 -0.09 -0.02 0.02 0.06 -0.02 0.29 -0.09 -0.02 0.05 17 6 -0.04 0.04 0.01 -0.01 -0.01 0.02 0.00 0.04 0.05 18 6 -0.03 0.06 0.01 0.08 0.08 0.09 -0.08 -0.05 -0.02 19 6 0.01 0.10 0.03 0.07 0.08 0.10 -0.15 -0.14 -0.09 20 6 0.04 0.13 0.05 -0.02 -0.02 0.04 -0.11 -0.12 -0.07 21 6 0.02 0.11 0.04 -0.11 -0.12 -0.03 -0.01 -0.01 0.01 22 6 -0.02 0.07 0.02 -0.10 -0.11 -0.04 0.04 0.06 0.07 23 1 -0.03 0.05 0.01 -0.16 -0.18 -0.08 0.10 0.13 0.11 24 1 0.04 0.13 0.05 -0.18 -0.19 -0.07 0.02 0.00 0.02 25 1 0.07 0.17 0.07 -0.03 -0.02 0.05 -0.17 -0.19 -0.13 26 1 0.02 0.12 0.04 0.14 0.15 0.16 -0.22 -0.22 -0.15 27 1 -0.05 0.04 -0.00 0.15 0.15 0.13 -0.11 -0.06 -0.03 28 1 -0.13 0.04 -0.02 -0.08 -0.00 -0.00 -0.06 0.07 0.07 29 1 -0.07 0.05 0.06 -0.05 -0.02 0.05 0.00 0.09 0.14 30 1 -0.03 -0.01 -0.14 -0.02 0.02 -0.07 0.01 -0.05 0.08 31 1 -0.06 0.02 0.00 -0.05 -0.00 -0.08 0.10 -0.03 -0.02 32 8 0.04 -0.01 -0.01 0.05 0.08 -0.00 0.02 0.23 0.06 33 1 0.31 -0.26 0.02 0.11 0.11 -0.12 0.10 0.24 -0.07 34 1 0.42 -0.15 0.07 0.03 0.06 -0.14 0.23 0.11 -0.17 35 1 0.25 -0.38 -0.02 0.04 0.07 -0.17 0.13 -0.00 -0.02 4 5 6 A A A Frequencies -- 81.4422 87.1204 91.7409 Red. masses -- 3.1768 4.1270 3.0050 Frc consts -- 0.0124 0.0185 0.0149 IR Inten -- 6.9216 7.0865 1.7681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.06 -0.07 -0.04 0.07 -0.02 0.01 -0.00 2 6 0.04 -0.04 -0.02 -0.01 -0.04 -0.03 -0.03 0.00 0.02 3 6 -0.04 0.01 -0.04 0.00 0.07 -0.05 0.04 -0.09 0.05 4 6 -0.05 -0.02 0.04 0.02 0.06 -0.07 0.01 -0.04 0.02 5 6 -0.00 0.01 0.09 0.03 0.07 -0.05 -0.02 -0.06 -0.01 6 6 -0.01 0.02 0.10 0.03 0.04 -0.05 -0.01 -0.02 0.01 7 6 -0.00 0.02 0.09 0.03 0.01 0.08 0.04 0.01 0.10 8 6 -0.03 0.02 -0.05 0.05 -0.05 0.16 0.03 0.04 0.09 9 6 -0.06 0.02 -0.16 0.08 -0.07 0.08 -0.03 0.05 -0.04 10 6 -0.05 0.02 -0.11 0.09 -0.04 -0.10 -0.07 0.03 -0.12 11 6 -0.02 0.02 0.03 0.07 0.02 -0.14 -0.06 -0.01 -0.08 12 1 -0.01 0.02 0.07 0.09 0.05 -0.24 -0.08 -0.02 -0.13 13 1 -0.07 0.02 -0.18 0.12 -0.05 -0.17 -0.12 0.04 -0.21 14 1 -0.08 0.03 -0.29 0.10 -0.11 0.14 -0.04 0.08 -0.06 15 1 -0.04 0.02 -0.07 0.04 -0.08 0.29 0.07 0.06 0.17 16 1 0.01 0.02 0.15 0.01 0.02 0.14 0.09 -0.01 0.19 17 6 0.00 -0.00 0.05 0.01 0.06 -0.02 -0.02 -0.07 -0.04 18 6 -0.04 -0.02 0.00 -0.04 -0.07 -0.03 -0.06 -0.11 -0.08 19 6 -0.02 -0.01 -0.03 -0.10 -0.12 0.02 -0.00 -0.04 -0.05 20 6 0.05 0.02 -0.02 -0.12 -0.02 0.07 0.10 0.08 0.03 21 6 0.09 0.02 0.03 -0.07 0.13 0.08 0.13 0.10 0.05 22 6 0.06 0.01 0.06 -0.01 0.16 0.03 0.05 0.02 0.01 23 1 0.09 0.01 0.09 0.01 0.26 0.02 0.07 0.03 0.02 24 1 0.13 0.04 0.04 -0.07 0.21 0.12 0.20 0.19 0.09 25 1 0.06 0.03 -0.04 -0.17 -0.06 0.10 0.16 0.16 0.06 26 1 -0.06 -0.02 -0.07 -0.14 -0.24 0.02 -0.03 -0.07 -0.07 27 1 -0.09 -0.03 -0.01 -0.03 -0.14 -0.06 -0.13 -0.18 -0.12 28 1 -0.09 -0.05 0.04 0.04 0.05 -0.06 0.01 -0.02 0.02 29 1 -0.06 -0.03 0.06 0.01 0.04 -0.08 0.03 -0.01 0.04 30 1 -0.03 0.04 -0.11 0.01 0.10 -0.08 0.01 -0.17 0.14 31 1 -0.11 0.03 -0.02 -0.03 0.11 0.01 0.14 -0.14 0.00 32 8 0.17 -0.15 0.03 0.01 -0.12 -0.08 -0.09 0.07 0.02 33 1 0.21 -0.12 -0.04 -0.01 -0.19 0.08 -0.26 0.22 -0.03 34 1 -0.42 0.03 0.17 -0.19 -0.02 0.21 0.22 -0.01 -0.27 35 1 -0.11 0.37 -0.36 -0.08 0.09 -0.01 0.03 -0.20 0.25 7 8 9 A A A Frequencies -- 106.7479 125.6291 168.9762 Red. masses -- 1.6947 2.9406 3.1799 Frc consts -- 0.0114 0.0273 0.0535 IR Inten -- 9.3359 5.4690 8.0481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 -0.04 0.12 -0.04 -0.08 -0.01 -0.01 2 6 -0.03 -0.01 -0.05 0.08 -0.01 0.04 0.06 -0.07 -0.05 3 6 -0.04 0.05 -0.06 0.04 -0.02 0.03 0.22 -0.20 0.00 4 6 -0.02 -0.01 -0.02 0.00 0.04 0.02 0.07 0.01 0.02 5 6 0.02 0.03 0.06 -0.03 0.00 -0.04 -0.01 0.07 0.06 6 6 0.02 0.02 0.06 -0.03 -0.00 -0.06 -0.02 0.06 0.03 7 6 0.01 0.02 0.05 -0.05 -0.01 -0.07 -0.06 0.03 0.04 8 6 0.00 0.01 -0.01 -0.03 -0.03 -0.01 -0.06 -0.03 0.03 9 6 -0.00 0.01 -0.05 -0.01 -0.04 0.05 -0.01 -0.05 0.01 10 6 0.01 0.01 -0.02 0.00 -0.03 0.03 0.03 -0.02 -0.00 11 6 0.02 0.02 0.04 -0.01 -0.01 -0.03 0.02 0.05 0.01 12 1 0.03 0.03 0.06 -0.01 -0.00 -0.05 0.05 0.07 -0.00 13 1 0.02 0.01 -0.05 0.02 -0.03 0.07 0.07 -0.03 -0.02 14 1 -0.01 -0.00 -0.11 0.01 -0.05 0.11 -0.00 -0.09 0.01 15 1 -0.01 0.00 -0.03 -0.04 -0.04 -0.01 -0.09 -0.06 0.03 16 1 0.01 0.02 0.07 -0.07 -0.01 -0.11 -0.10 0.04 0.04 17 6 0.03 0.04 0.05 -0.05 -0.01 -0.05 -0.03 0.04 0.05 18 6 0.02 0.04 0.04 -0.03 -0.01 -0.03 -0.03 0.08 0.03 19 6 -0.00 0.00 -0.00 -0.01 0.03 0.02 -0.01 0.09 -0.01 20 6 -0.01 -0.05 -0.03 -0.02 0.06 0.04 -0.01 0.03 -0.04 21 6 0.01 -0.04 -0.01 -0.05 0.04 0.00 -0.01 -0.02 -0.03 22 6 0.03 0.00 0.04 -0.06 0.01 -0.04 -0.02 -0.00 0.02 23 1 0.04 -0.00 0.05 -0.08 0.01 -0.06 -0.02 -0.04 0.04 24 1 -0.00 -0.08 -0.03 -0.06 0.06 0.01 -0.01 -0.07 -0.06 25 1 -0.04 -0.08 -0.07 0.01 0.09 0.07 0.00 0.03 -0.08 26 1 -0.02 0.01 -0.02 0.01 0.03 0.04 -0.01 0.13 -0.02 27 1 0.02 0.07 0.05 -0.02 -0.03 -0.03 -0.05 0.11 0.05 28 1 -0.03 -0.05 -0.00 -0.02 0.07 -0.00 -0.08 -0.01 -0.01 29 1 -0.04 -0.04 -0.03 0.03 0.08 0.06 0.15 0.16 0.12 30 1 -0.02 0.10 -0.11 0.02 -0.07 0.03 0.11 -0.43 0.18 31 1 -0.12 0.07 -0.04 0.08 -0.03 0.03 0.50 -0.27 -0.06 32 8 -0.01 -0.06 -0.07 0.22 -0.12 0.10 -0.05 -0.03 -0.13 33 1 -0.43 0.21 -0.03 -0.37 0.46 -0.08 -0.11 -0.03 -0.01 34 1 0.38 -0.05 -0.34 0.21 0.02 -0.47 -0.20 -0.05 0.00 35 1 0.05 -0.38 0.44 0.05 -0.09 0.33 -0.06 0.14 0.01 10 11 12 A A A Frequencies -- 226.3275 250.0668 285.2538 Red. masses -- 4.5147 3.9124 3.8843 Frc consts -- 0.1363 0.1441 0.1862 IR Inten -- 0.5237 7.9699 2.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.03 -0.02 -0.04 -0.13 0.01 -0.06 -0.16 2 6 -0.00 0.01 -0.00 -0.06 -0.10 0.06 -0.10 -0.07 0.06 3 6 0.01 0.01 -0.00 -0.04 -0.15 0.07 -0.09 -0.04 0.06 4 6 -0.01 0.04 -0.02 -0.09 0.00 -0.02 0.04 -0.09 -0.06 5 6 0.01 0.01 -0.04 -0.01 -0.03 -0.07 -0.00 0.02 0.02 6 6 0.06 0.06 0.17 0.03 -0.07 0.02 0.03 0.12 0.01 7 6 0.03 0.03 0.18 0.09 -0.04 0.05 0.01 0.10 -0.03 8 6 -0.01 -0.02 -0.04 0.07 0.03 -0.00 0.04 0.02 -0.01 9 6 0.01 -0.05 -0.15 0.02 0.04 -0.07 0.13 -0.02 0.01 10 6 0.09 -0.01 0.07 -0.01 0.01 0.01 0.16 0.01 -0.05 11 6 0.10 0.05 0.19 0.01 -0.06 0.07 0.13 0.09 -0.04 12 1 0.12 0.07 0.22 -0.01 -0.08 0.11 0.19 0.15 -0.09 13 1 0.13 -0.03 0.06 -0.06 0.02 0.02 0.20 -0.01 -0.08 14 1 -0.03 -0.08 -0.38 -0.01 0.08 -0.16 0.15 -0.08 0.04 15 1 -0.07 -0.05 -0.13 0.11 0.05 -0.00 -0.03 -0.04 0.00 16 1 0.01 0.05 0.26 0.14 -0.06 0.08 -0.03 0.12 -0.07 17 6 -0.04 -0.08 -0.18 0.08 0.10 -0.05 -0.07 -0.02 0.07 18 6 -0.00 -0.12 -0.12 0.12 0.12 -0.01 -0.13 -0.01 0.02 19 6 0.05 -0.02 0.05 0.02 0.03 0.01 -0.06 0.06 -0.02 20 6 0.00 0.08 0.10 -0.13 -0.05 -0.04 0.02 0.07 -0.02 21 6 -0.13 0.01 -0.03 -0.07 0.08 -0.02 -0.01 -0.04 -0.01 22 6 -0.12 -0.05 -0.17 0.04 0.18 -0.02 -0.06 -0.07 0.05 23 1 -0.16 -0.02 -0.23 0.06 0.28 -0.04 -0.05 -0.12 0.07 24 1 -0.20 0.06 -0.02 -0.12 0.09 -0.02 0.03 -0.09 -0.03 25 1 0.06 0.19 0.23 -0.25 -0.19 -0.07 0.09 0.14 -0.02 26 1 0.13 -0.01 0.14 0.04 -0.02 0.04 -0.06 0.11 -0.05 27 1 0.03 -0.19 -0.16 0.19 0.15 0.01 -0.19 -0.01 0.01 28 1 -0.02 0.08 -0.04 -0.13 0.07 -0.06 0.21 -0.18 0.03 29 1 -0.01 0.06 0.03 -0.07 0.05 0.06 0.03 -0.16 -0.26 30 1 -0.01 -0.02 0.01 -0.11 -0.30 0.16 -0.05 0.03 0.09 31 1 0.05 0.01 -0.01 0.16 -0.17 0.07 -0.11 -0.00 0.11 32 8 -0.02 0.01 -0.02 -0.05 -0.04 0.13 -0.06 -0.04 0.14 33 1 -0.03 -0.04 0.03 0.08 0.11 -0.12 0.18 0.11 -0.15 34 1 -0.00 0.01 0.06 -0.05 -0.10 -0.23 0.03 -0.09 -0.25 35 1 -0.00 0.01 0.05 -0.04 -0.08 -0.20 -0.04 -0.17 -0.30 13 14 15 A A A Frequencies -- 314.6992 330.7485 403.0892 Red. masses -- 4.8658 2.4549 2.8102 Frc consts -- 0.2839 0.1582 0.2690 IR Inten -- 0.2827 5.0664 19.9381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.08 0.02 0.03 0.05 0.01 -0.01 -0.06 2 6 0.05 0.03 -0.03 0.02 0.03 0.01 -0.01 -0.03 0.02 3 6 0.02 0.00 -0.04 0.04 0.02 0.01 0.04 0.05 0.03 4 6 -0.02 -0.01 0.05 0.17 -0.15 -0.14 0.08 0.00 0.02 5 6 -0.00 -0.04 0.04 -0.01 -0.04 -0.05 0.03 0.01 0.02 6 6 0.06 -0.17 -0.01 -0.02 -0.01 0.02 0.01 -0.01 0.01 7 6 0.20 -0.10 -0.01 -0.02 -0.02 0.05 0.02 -0.01 0.14 8 6 0.20 0.03 -0.05 -0.03 -0.03 0.07 -0.04 -0.02 -0.12 9 6 0.12 0.07 -0.06 -0.06 -0.03 -0.04 -0.03 -0.01 0.00 10 6 0.02 -0.03 0.03 -0.05 -0.02 -0.00 -0.00 0.00 0.13 11 6 0.04 -0.16 0.02 -0.03 -0.01 0.08 -0.04 -0.00 -0.12 12 1 -0.01 -0.20 0.03 -0.03 -0.02 0.13 -0.09 -0.01 -0.29 13 1 -0.09 0.01 0.08 -0.05 -0.03 -0.04 0.03 -0.00 0.26 14 1 0.09 0.16 -0.11 -0.08 -0.02 -0.14 -0.03 -0.00 0.00 15 1 0.26 0.08 -0.07 -0.01 -0.03 0.10 -0.06 -0.01 -0.25 16 1 0.33 -0.15 0.02 -0.02 -0.02 0.01 0.05 -0.02 0.32 17 6 -0.08 -0.00 0.08 -0.02 0.01 -0.00 0.01 -0.00 -0.00 18 6 -0.18 0.07 -0.00 -0.01 0.05 -0.00 0.08 0.10 0.05 19 6 -0.15 0.11 -0.06 -0.01 0.06 -0.02 -0.08 -0.08 -0.06 20 6 -0.07 0.16 -0.04 -0.06 0.01 -0.05 -0.02 0.01 -0.01 21 6 -0.07 0.03 0.01 -0.02 0.04 -0.02 0.06 0.11 0.05 22 6 -0.13 -0.03 0.06 -0.01 0.06 0.02 -0.08 -0.09 -0.06 23 1 -0.15 -0.07 0.05 0.01 0.09 0.03 -0.19 -0.21 -0.13 24 1 0.01 -0.02 -0.01 -0.01 0.03 -0.02 0.15 0.21 0.11 25 1 0.01 0.23 -0.05 -0.09 -0.04 -0.08 -0.02 0.01 -0.01 26 1 -0.17 0.12 -0.09 0.00 0.07 -0.01 -0.16 -0.19 -0.12 27 1 -0.28 0.10 0.01 -0.01 0.06 0.00 0.18 0.24 0.12 28 1 -0.12 0.01 0.02 0.51 -0.31 0.03 0.11 -0.02 0.04 29 1 -0.03 -0.01 0.12 0.19 -0.23 -0.51 0.08 -0.01 -0.02 30 1 0.02 0.02 -0.08 0.12 0.16 0.02 0.09 0.16 -0.02 31 1 -0.03 -0.01 -0.07 -0.07 0.04 0.01 -0.07 0.10 0.10 32 8 0.03 0.02 -0.06 0.04 0.02 0.03 -0.04 -0.03 -0.02 33 1 -0.11 -0.07 0.07 -0.01 -0.02 0.05 0.08 0.10 -0.06 34 1 -0.02 0.04 0.13 0.03 0.04 0.08 -0.02 -0.05 -0.14 35 1 0.01 0.08 0.16 0.03 0.04 0.08 -0.01 -0.03 -0.13 16 17 18 A A A Frequencies -- 416.7498 419.7477 434.4925 Red. masses -- 3.2321 2.8744 3.3841 Frc consts -- 0.3307 0.2984 0.3764 IR Inten -- 22.2817 2.5504 3.4949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.13 -0.00 -0.00 0.01 -0.01 -0.00 0.05 2 6 0.02 0.04 -0.05 0.00 -0.00 -0.00 -0.00 0.03 -0.03 3 6 -0.07 -0.11 -0.07 -0.00 -0.01 -0.01 -0.04 -0.07 -0.02 4 6 -0.12 -0.09 -0.08 -0.03 0.03 -0.02 -0.03 -0.12 0.04 5 6 -0.06 -0.09 -0.09 -0.01 -0.01 -0.05 0.03 0.01 0.15 6 6 -0.03 0.06 -0.02 -0.01 0.02 -0.05 0.04 0.00 0.22 7 6 0.00 0.08 0.07 -0.03 0.02 -0.11 -0.01 -0.01 -0.08 8 6 -0.01 0.02 -0.07 0.03 0.00 0.15 -0.01 0.00 -0.09 9 6 0.06 -0.01 -0.02 0.01 -0.01 -0.06 0.04 0.01 0.17 10 6 0.09 0.00 0.06 0.01 0.00 -0.09 -0.02 0.01 -0.14 11 6 0.03 0.05 -0.09 0.04 0.02 0.17 0.00 -0.00 -0.01 12 1 0.06 0.10 -0.21 0.09 0.02 0.36 -0.01 0.00 -0.10 13 1 0.12 -0.00 0.15 0.00 -0.00 -0.19 -0.06 0.01 -0.34 14 1 0.07 -0.04 -0.03 -0.01 -0.02 -0.16 0.08 0.01 0.39 15 1 -0.08 -0.02 -0.11 0.06 -0.01 0.32 -0.04 0.01 -0.25 16 1 0.02 0.08 0.21 -0.07 0.03 -0.27 -0.06 -0.00 -0.30 17 6 -0.07 -0.07 -0.01 -0.02 -0.01 -0.00 0.06 0.03 -0.05 18 6 0.02 0.04 0.06 0.07 0.10 0.08 0.08 0.04 -0.06 19 6 0.01 0.02 0.01 -0.08 -0.10 -0.05 -0.02 -0.04 -0.04 20 6 -0.03 -0.07 -0.04 0.01 -0.01 0.00 -0.04 0.05 0.01 21 6 0.07 0.04 0.04 0.08 0.08 0.06 -0.04 0.07 -0.00 22 6 0.01 -0.02 0.03 -0.08 -0.13 -0.06 -0.05 0.00 -0.09 23 1 0.03 -0.02 0.05 -0.18 -0.27 -0.11 -0.13 -0.02 -0.18 24 1 0.14 0.11 0.08 0.18 0.21 0.12 -0.06 0.10 0.01 25 1 -0.09 -0.15 -0.10 0.03 0.01 0.01 -0.05 0.07 0.06 26 1 0.02 0.07 0.01 -0.16 -0.18 -0.11 -0.04 -0.15 -0.03 27 1 0.08 0.13 0.11 0.19 0.26 0.17 0.13 0.06 -0.05 28 1 -0.15 -0.03 -0.11 -0.09 0.10 -0.07 0.04 -0.28 0.13 29 1 -0.13 -0.09 -0.01 -0.02 0.05 0.07 -0.02 -0.15 -0.11 30 1 -0.13 -0.24 -0.01 -0.02 -0.03 -0.01 -0.05 -0.09 0.02 31 1 0.05 -0.20 -0.19 0.03 -0.01 -0.00 -0.02 -0.13 -0.11 32 8 0.09 0.08 0.06 0.00 0.00 0.00 0.03 0.03 0.02 33 1 -0.21 -0.22 0.12 -0.02 -0.01 0.01 -0.07 -0.11 0.04 34 1 0.01 0.09 0.29 -0.01 -0.00 0.01 0.02 0.04 0.12 35 1 0.02 0.09 0.30 0.00 0.01 0.02 0.01 0.01 0.10 19 20 21 A A A Frequencies -- 461.5202 482.5866 549.1192 Red. masses -- 2.1095 3.0450 3.7696 Frc consts -- 0.2647 0.4178 0.6697 IR Inten -- 0.6688 12.6151 4.2979 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.02 -0.05 -0.03 0.03 0.00 0.00 0.00 2 6 -0.13 0.13 -0.04 0.14 -0.15 0.02 -0.02 0.04 -0.03 3 6 -0.03 -0.01 0.01 -0.01 -0.06 -0.06 -0.04 -0.05 0.01 4 6 -0.02 0.03 -0.08 -0.04 -0.02 -0.09 0.01 -0.16 0.24 5 6 0.01 0.06 -0.00 0.01 0.04 -0.02 0.01 -0.04 0.17 6 6 0.00 -0.02 -0.03 0.00 0.00 -0.04 -0.07 0.02 -0.18 7 6 0.01 -0.03 0.02 -0.01 -0.01 0.02 -0.04 0.07 -0.05 8 6 -0.00 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.02 0.11 9 6 -0.03 0.00 -0.02 -0.03 -0.00 -0.02 0.01 -0.01 -0.13 10 6 -0.02 0.00 0.04 -0.01 0.01 0.03 0.05 -0.00 0.10 11 6 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.04 -0.06 12 1 -0.03 -0.03 -0.02 -0.02 -0.00 -0.02 0.07 0.07 0.08 13 1 -0.01 0.00 0.08 0.01 0.01 0.07 0.11 -0.01 0.32 14 1 -0.04 0.01 -0.05 -0.03 -0.01 -0.05 -0.01 -0.03 -0.24 15 1 0.02 0.01 0.01 0.00 0.00 0.04 0.01 -0.02 0.35 16 1 0.02 -0.03 0.06 0.00 -0.01 0.07 -0.01 0.06 0.09 17 6 0.06 0.10 0.06 0.11 0.16 0.08 0.09 0.01 -0.01 18 6 -0.00 -0.00 0.02 0.01 -0.01 -0.00 0.07 0.01 -0.08 19 6 -0.04 -0.06 -0.02 -0.05 -0.09 -0.03 0.02 -0.01 -0.04 20 6 0.07 0.05 0.04 0.09 0.08 0.06 -0.04 0.06 0.01 21 6 -0.01 -0.05 -0.02 -0.05 -0.07 -0.04 -0.06 0.02 -0.01 22 6 -0.00 -0.03 -0.01 0.01 -0.01 -0.02 0.00 0.04 -0.04 23 1 -0.05 -0.11 -0.03 -0.06 -0.11 -0.05 -0.06 0.07 -0.12 24 1 -0.07 -0.11 -0.06 -0.15 -0.19 -0.11 -0.11 -0.03 -0.04 25 1 0.13 0.13 0.08 0.18 0.20 0.13 -0.06 0.05 0.04 26 1 -0.12 -0.14 -0.08 -0.16 -0.22 -0.11 0.01 -0.13 -0.01 27 1 -0.03 -0.06 -0.01 -0.05 -0.11 -0.06 0.04 -0.03 -0.11 28 1 0.09 -0.03 -0.02 -0.05 -0.05 -0.08 -0.02 -0.32 0.29 29 1 -0.02 -0.00 -0.20 -0.05 -0.02 -0.10 0.01 -0.20 0.13 30 1 -0.15 -0.32 0.42 0.02 0.06 -0.38 0.02 0.07 -0.00 31 1 0.40 -0.19 -0.18 -0.21 0.08 0.12 -0.22 -0.11 -0.11 32 8 0.06 -0.05 0.02 -0.01 0.12 0.10 0.02 -0.01 -0.04 33 1 0.12 -0.15 0.03 -0.26 0.02 0.01 0.01 -0.07 0.01 34 1 0.22 0.14 0.17 -0.27 -0.14 -0.07 0.07 0.06 0.07 35 1 -0.02 -0.21 -0.07 0.03 0.26 0.22 -0.01 -0.05 -0.00 22 23 24 A A A Frequencies -- 584.5293 611.8775 627.7870 Red. masses -- 3.5443 4.7452 6.4407 Frc consts -- 0.7135 1.0467 1.4956 IR Inten -- 25.8586 2.7232 0.8009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.02 -0.17 -0.21 -0.09 -0.02 -0.03 -0.01 2 6 -0.07 0.03 -0.04 -0.07 -0.01 -0.13 -0.00 -0.00 -0.01 3 6 0.03 0.00 -0.04 0.08 0.04 -0.12 0.01 0.01 -0.01 4 6 0.06 -0.02 0.00 0.09 0.09 0.02 -0.00 0.03 0.01 5 6 0.16 -0.14 -0.10 0.05 0.17 0.15 -0.02 0.03 0.03 6 6 0.12 0.05 -0.01 0.03 -0.03 -0.03 -0.04 0.14 0.03 7 6 0.01 -0.03 -0.00 0.01 -0.08 -0.03 0.19 0.24 -0.06 8 6 -0.01 -0.09 -0.01 0.01 -0.01 0.04 0.29 -0.18 -0.05 9 6 -0.13 -0.04 0.04 -0.04 0.02 -0.03 0.04 -0.14 -0.01 10 6 -0.03 0.06 -0.02 -0.00 0.02 0.04 -0.21 -0.29 0.05 11 6 -0.02 0.13 0.02 0.00 -0.04 -0.03 -0.26 0.14 0.03 12 1 -0.08 0.08 0.03 -0.04 -0.08 0.00 -0.12 0.26 -0.01 13 1 0.10 0.01 -0.06 -0.01 0.03 0.09 -0.09 -0.34 0.04 14 1 -0.12 -0.04 0.09 -0.05 0.01 -0.09 -0.03 0.28 -0.01 15 1 0.04 -0.04 -0.01 0.07 0.03 0.09 0.17 -0.29 -0.02 16 1 -0.13 0.02 0.06 0.02 -0.08 -0.04 0.03 0.30 -0.05 17 6 0.10 -0.08 0.06 -0.06 -0.03 -0.05 -0.02 0.02 0.00 18 6 0.03 0.00 -0.05 -0.05 -0.04 -0.02 0.00 -0.02 0.03 19 6 0.02 0.02 -0.10 0.02 0.05 0.06 0.02 -0.02 0.00 20 6 -0.08 0.12 -0.04 -0.03 -0.09 -0.01 0.03 -0.02 -0.00 21 6 -0.07 -0.02 0.05 0.06 0.05 0.02 0.00 0.02 -0.04 22 6 -0.05 0.00 0.13 -0.01 -0.04 -0.06 -0.01 0.02 -0.01 23 1 -0.07 0.08 0.07 0.04 0.01 -0.02 0.00 0.00 0.01 24 1 0.04 -0.12 0.00 0.10 0.19 0.09 -0.02 0.03 -0.04 25 1 -0.05 0.16 -0.01 -0.05 -0.13 -0.05 0.01 -0.03 0.03 26 1 0.05 -0.05 -0.03 0.10 0.18 0.11 0.00 -0.00 -0.02 27 1 -0.10 0.09 -0.01 0.03 -0.01 -0.01 0.00 -0.04 0.02 28 1 -0.29 0.34 -0.24 -0.03 -0.15 0.09 0.01 -0.03 0.04 29 1 -0.03 0.01 0.51 0.13 0.14 -0.03 0.02 0.04 -0.04 30 1 0.09 0.10 0.01 0.09 0.06 -0.03 -0.01 -0.01 -0.00 31 1 -0.06 0.00 -0.05 0.10 0.08 -0.06 0.03 0.01 -0.00 32 8 0.03 0.01 0.06 0.08 0.13 0.20 0.01 0.01 0.01 33 1 -0.03 -0.16 -0.02 -0.30 -0.45 -0.10 -0.04 -0.04 -0.01 34 1 0.07 0.03 0.08 -0.07 -0.11 0.08 -0.02 -0.02 -0.00 35 1 -0.05 -0.14 -0.03 -0.14 -0.23 0.01 -0.02 -0.02 -0.00 25 26 27 A A A Frequencies -- 628.8766 660.2277 691.8027 Red. masses -- 6.3797 3.3509 1.6838 Frc consts -- 1.4866 0.8606 0.4748 IR Inten -- 1.8374 23.7035 25.6551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.07 -0.07 -0.05 0.00 0.00 0.00 2 6 0.01 -0.00 -0.00 -0.08 0.05 -0.06 0.01 -0.00 0.00 3 6 -0.01 -0.00 -0.00 0.10 0.02 -0.01 -0.02 -0.00 0.00 4 6 -0.02 0.01 0.02 0.10 -0.03 0.07 -0.01 -0.00 0.01 5 6 0.00 0.03 0.03 -0.11 -0.10 -0.09 0.01 0.02 0.02 6 6 -0.00 -0.02 0.00 -0.11 -0.02 0.01 -0.01 0.00 -0.12 7 6 -0.01 -0.03 0.00 -0.04 0.10 0.07 0.02 -0.00 0.05 8 6 -0.02 0.02 0.01 -0.05 0.10 -0.06 -0.01 -0.02 -0.11 9 6 0.00 0.02 -0.00 0.13 0.02 0.03 -0.01 -0.01 0.04 10 6 0.02 0.02 -0.00 0.00 -0.08 -0.07 -0.02 0.01 -0.11 11 6 0.03 -0.03 -0.00 0.01 -0.09 0.06 0.01 0.02 0.08 12 1 0.01 -0.04 0.01 0.10 -0.03 0.12 0.08 0.00 0.48 13 1 -0.00 0.03 0.00 -0.12 -0.04 -0.07 0.06 -0.00 0.17 14 1 0.01 -0.02 -0.02 0.16 0.00 0.16 0.08 0.00 0.52 15 1 -0.01 0.03 0.00 -0.17 0.01 -0.07 0.06 -0.01 0.20 16 1 0.01 -0.04 -0.01 0.06 0.06 0.11 0.11 -0.01 0.51 17 6 -0.06 -0.00 0.13 -0.03 0.02 -0.01 0.02 0.02 0.01 18 6 0.05 -0.20 0.24 0.04 0.05 0.06 -0.02 -0.02 -0.01 19 6 0.29 -0.13 -0.13 -0.05 -0.07 -0.02 0.02 0.03 0.02 20 6 0.07 0.01 -0.13 0.08 0.03 0.04 -0.01 -0.02 -0.01 21 6 -0.06 0.22 -0.27 -0.04 -0.05 -0.07 0.02 0.03 0.01 22 6 -0.27 0.11 0.10 0.05 0.07 0.00 -0.02 -0.03 -0.02 23 1 -0.21 -0.02 0.21 0.08 0.09 0.04 -0.08 -0.11 -0.07 24 1 0.08 0.16 -0.30 -0.12 -0.09 -0.10 -0.01 0.00 -0.00 25 1 -0.13 -0.07 0.22 0.13 0.12 0.11 -0.09 -0.11 -0.06 26 1 0.25 0.00 -0.23 -0.12 -0.12 -0.08 -0.01 -0.01 -0.00 27 1 -0.10 -0.12 0.27 0.07 0.05 0.06 -0.08 -0.10 -0.06 28 1 0.02 -0.06 0.06 -0.13 0.14 -0.06 0.04 -0.05 0.04 29 1 -0.01 -0.01 -0.04 0.16 0.13 0.29 -0.02 -0.04 -0.05 30 1 -0.03 -0.03 -0.01 0.25 0.30 -0.03 -0.03 -0.03 0.01 31 1 0.01 -0.01 -0.00 -0.19 0.06 -0.01 0.01 -0.01 -0.01 32 8 0.00 0.00 -0.00 0.04 0.01 0.04 -0.00 0.00 -0.00 33 1 -0.01 -0.00 -0.00 -0.04 -0.22 -0.04 -0.01 0.01 0.00 34 1 -0.02 -0.01 -0.01 0.10 0.05 0.10 -0.01 -0.01 -0.01 35 1 0.00 0.01 0.01 -0.09 -0.22 -0.07 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 704.3427 721.2483 755.1482 Red. masses -- 1.6017 3.7081 2.3872 Frc consts -- 0.4682 1.1365 0.8020 IR Inten -- 70.1478 5.3039 22.1349 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.04 -0.01 -0.05 -0.12 -0.07 2 6 0.01 -0.01 0.00 0.04 -0.03 -0.00 0.08 -0.01 -0.07 3 6 -0.02 -0.01 0.00 -0.01 0.08 -0.00 -0.10 0.06 0.14 4 6 -0.01 -0.00 0.00 -0.03 0.11 -0.09 -0.01 0.04 0.12 5 6 0.02 0.04 0.04 0.01 0.02 0.06 -0.02 -0.05 -0.07 6 6 0.03 0.00 -0.03 -0.09 -0.01 0.00 0.02 0.00 -0.04 7 6 0.02 -0.03 -0.00 -0.06 0.10 0.01 0.02 -0.02 0.03 8 6 0.01 -0.03 -0.02 -0.06 0.10 0.00 0.01 -0.03 -0.01 9 6 -0.04 -0.01 0.00 0.11 0.02 -0.03 -0.03 -0.01 0.04 10 6 -0.00 0.03 -0.02 -0.02 -0.11 -0.00 0.01 0.04 -0.01 11 6 0.01 0.03 0.00 -0.02 -0.11 -0.00 0.01 0.04 0.03 12 1 0.00 0.00 0.11 0.07 -0.06 0.11 -0.02 0.03 -0.06 13 1 0.06 0.01 0.08 -0.14 -0.06 0.14 0.03 0.02 -0.19 14 1 -0.01 0.00 0.14 0.13 0.02 0.06 -0.05 -0.02 -0.10 15 1 0.08 -0.00 0.09 -0.16 0.00 0.11 0.01 -0.00 -0.19 16 1 0.02 -0.03 0.13 0.04 0.07 0.04 -0.02 -0.01 -0.06 17 6 -0.07 -0.07 -0.05 0.08 -0.10 0.02 -0.03 -0.04 -0.02 18 6 0.01 0.03 0.04 0.10 -0.02 -0.11 0.02 0.04 0.03 19 6 -0.07 -0.07 -0.03 0.09 -0.03 -0.12 -0.01 -0.00 -0.00 20 6 0.03 0.01 0.01 -0.12 0.10 -0.05 0.03 0.03 0.01 21 6 -0.05 -0.07 -0.06 -0.04 -0.06 0.13 -0.00 -0.01 -0.00 22 6 0.03 0.05 0.01 -0.03 -0.06 0.13 0.02 0.03 0.02 23 1 0.28 0.35 0.17 -0.03 0.09 0.08 -0.02 -0.03 -0.00 24 1 0.12 0.19 0.08 0.20 -0.07 0.14 -0.10 -0.16 -0.08 25 1 0.30 0.36 0.22 -0.03 0.22 0.03 -0.06 -0.09 -0.06 26 1 0.12 0.20 0.09 0.28 -0.04 0.08 -0.15 -0.16 -0.11 27 1 0.28 0.34 0.21 0.12 0.18 -0.02 -0.06 -0.08 -0.03 28 1 0.03 -0.07 0.05 0.16 0.01 0.01 0.42 0.05 0.23 29 1 -0.02 -0.04 -0.07 -0.05 0.02 -0.27 -0.04 -0.10 -0.22 30 1 -0.04 -0.05 0.02 -0.14 -0.19 0.13 -0.19 -0.14 0.25 31 1 0.03 -0.02 -0.01 0.34 0.06 0.02 0.14 -0.03 0.05 32 8 -0.00 0.00 -0.00 0.00 0.03 0.01 0.06 0.06 -0.07 33 1 -0.01 0.02 0.00 -0.08 0.03 -0.02 -0.27 -0.17 -0.09 34 1 -0.02 -0.01 -0.01 -0.14 -0.13 -0.10 -0.21 -0.18 -0.08 35 1 0.01 0.04 0.02 0.02 0.10 0.03 0.02 0.12 0.10 31 32 33 A A A Frequencies -- 787.2884 799.7952 850.3827 Red. masses -- 1.8112 2.3936 1.2596 Frc consts -- 0.6614 0.9021 0.5367 IR Inten -- 24.0213 14.0924 10.6411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.02 -0.04 -0.04 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.03 0.01 -0.04 0.00 0.00 -0.00 3 6 0.01 0.03 -0.01 -0.04 -0.00 0.12 -0.00 0.01 0.00 4 6 -0.00 0.02 -0.03 0.02 -0.02 0.02 0.00 -0.01 -0.01 5 6 -0.01 -0.02 0.01 0.00 -0.07 -0.08 -0.00 0.00 0.01 6 6 0.03 0.00 0.14 0.02 -0.00 0.14 0.01 0.00 0.00 7 6 -0.02 -0.02 -0.09 -0.03 0.02 -0.06 -0.02 0.01 -0.09 8 6 0.01 -0.00 0.01 -0.02 0.02 0.01 -0.02 0.00 -0.05 9 6 -0.02 0.00 -0.09 -0.00 -0.00 -0.07 0.00 -0.00 0.01 10 6 0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.06 11 6 -0.01 -0.00 -0.08 -0.01 -0.01 -0.06 0.02 -0.01 0.08 12 1 0.02 -0.01 0.09 0.02 -0.01 0.01 -0.10 0.00 -0.49 13 1 0.09 0.01 0.45 0.04 -0.01 0.32 -0.10 0.00 -0.49 14 1 0.06 -0.00 0.32 0.06 -0.01 0.23 -0.01 -0.00 -0.05 15 1 0.11 0.01 0.46 0.03 0.00 0.34 0.07 -0.00 0.42 16 1 0.03 -0.02 0.11 -0.00 0.02 0.06 0.11 -0.01 0.52 17 6 -0.07 -0.08 -0.05 0.09 0.13 0.07 -0.00 -0.00 -0.00 18 6 0.03 0.05 0.04 -0.06 -0.05 -0.02 -0.00 -0.01 -0.01 19 6 -0.00 -0.00 -0.00 -0.02 0.01 0.03 -0.00 -0.00 -0.00 20 6 0.04 0.05 0.03 -0.03 -0.08 -0.03 0.00 0.00 0.00 21 6 -0.00 -0.00 -0.01 0.00 0.02 -0.02 0.00 0.01 0.00 22 6 0.03 0.04 0.02 -0.03 -0.04 -0.05 0.01 0.01 0.00 23 1 -0.03 -0.04 -0.01 0.04 0.02 -0.00 -0.02 -0.03 -0.02 24 1 -0.19 -0.25 -0.14 0.20 0.33 0.15 -0.04 -0.04 -0.02 25 1 -0.15 -0.19 -0.11 0.19 0.21 0.13 -0.01 -0.01 -0.00 26 1 -0.22 -0.26 -0.16 0.19 0.33 0.17 0.02 0.02 0.02 27 1 -0.07 -0.08 -0.03 0.01 0.03 0.03 0.04 0.04 0.02 28 1 -0.00 0.03 -0.04 0.12 0.21 -0.05 -0.00 0.00 -0.01 29 1 -0.01 0.02 -0.01 0.00 -0.03 0.08 -0.01 -0.01 0.01 30 1 -0.00 -0.02 0.03 -0.01 0.06 0.14 0.00 0.01 0.03 31 1 0.08 0.03 0.00 -0.06 -0.01 0.11 0.01 0.00 0.00 32 8 -0.00 0.00 0.01 0.04 0.02 -0.05 0.00 -0.00 -0.00 33 1 0.00 0.02 -0.00 -0.13 -0.13 -0.05 -0.00 0.00 -0.00 34 1 -0.02 -0.02 -0.02 -0.05 -0.03 0.01 -0.01 -0.01 -0.01 35 1 -0.00 0.01 -0.01 0.01 0.03 0.06 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 855.7847 864.6323 888.5348 Red. masses -- 1.2763 1.9158 2.7812 Frc consts -- 0.5507 0.8439 1.2937 IR Inten -- 11.6911 0.0683 1.8461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.03 -0.06 0.04 0.05 0.03 -0.03 2 6 0.00 0.00 -0.01 0.01 -0.00 0.05 0.01 -0.02 -0.06 3 6 -0.00 -0.03 0.03 -0.00 0.14 -0.11 -0.13 -0.07 0.12 4 6 -0.00 0.01 -0.01 0.03 -0.06 0.02 0.08 -0.03 -0.12 5 6 -0.02 0.02 -0.00 0.07 -0.08 0.01 0.17 0.07 0.11 6 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.04 0.01 -0.06 7 6 0.01 -0.01 0.01 -0.02 0.03 0.01 -0.03 0.04 0.01 8 6 0.01 -0.01 0.00 -0.03 0.03 0.01 -0.06 0.06 0.02 9 6 -0.01 0.00 -0.00 0.02 -0.00 0.00 0.04 0.01 0.02 10 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.04 -0.08 0.01 11 6 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.07 -0.00 12 1 0.01 0.00 0.05 0.00 -0.01 0.05 -0.00 -0.09 0.11 13 1 0.02 0.00 0.06 -0.03 -0.02 0.01 -0.15 -0.05 -0.02 14 1 -0.00 0.01 0.02 0.01 -0.02 -0.04 0.01 0.02 -0.12 15 1 0.01 0.00 -0.04 -0.08 -0.00 -0.05 -0.15 0.01 -0.10 16 1 -0.00 -0.01 -0.05 -0.03 0.04 -0.03 -0.05 0.06 0.02 17 6 -0.00 -0.00 -0.00 0.03 -0.01 0.02 -0.02 -0.07 -0.02 18 6 -0.05 -0.06 -0.03 -0.05 -0.01 0.02 -0.03 0.00 0.03 19 6 -0.03 -0.04 -0.03 -0.07 0.01 0.04 -0.03 0.03 0.04 20 6 0.00 0.01 0.00 0.02 -0.02 0.01 0.04 0.01 0.02 21 6 0.03 0.04 0.03 0.01 0.05 -0.06 0.00 0.03 -0.05 22 6 0.05 0.06 0.03 0.02 0.03 -0.04 0.00 0.01 -0.04 23 1 -0.28 -0.36 -0.18 -0.07 -0.08 -0.11 0.08 0.12 0.01 24 1 -0.27 -0.36 -0.19 -0.14 -0.01 -0.10 -0.11 -0.01 -0.08 25 1 -0.04 -0.04 -0.03 0.03 -0.01 0.02 -0.10 -0.16 -0.07 26 1 0.24 0.28 0.17 0.00 0.17 0.06 -0.17 -0.07 -0.08 27 1 0.30 0.38 0.21 0.04 0.10 0.09 -0.01 0.05 0.06 28 1 0.01 0.01 -0.00 -0.11 -0.01 -0.04 -0.17 0.29 -0.32 29 1 0.02 0.04 -0.03 -0.09 -0.18 0.17 -0.01 -0.00 0.35 30 1 0.03 0.05 -0.02 -0.12 -0.17 0.26 -0.04 0.08 0.19 31 1 -0.08 0.01 0.07 0.38 -0.06 -0.34 -0.10 0.01 0.24 32 8 0.01 0.00 -0.01 -0.02 0.00 0.03 0.01 0.01 -0.02 33 1 -0.02 -0.06 -0.01 0.01 0.28 0.03 -0.18 -0.16 -0.05 34 1 0.04 0.05 0.05 -0.27 -0.28 -0.26 -0.01 0.07 0.12 35 1 -0.00 -0.03 0.01 0.03 0.20 -0.04 0.12 0.17 0.20 37 38 39 A A A Frequencies -- 945.6763 964.8091 966.6460 Red. masses -- 2.2603 1.6076 1.4093 Frc consts -- 1.1910 0.8817 0.7759 IR Inten -- 3.1633 1.9515 1.6022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 -0.07 -0.00 -0.01 -0.02 -0.02 0.01 2 6 0.01 -0.03 0.02 0.04 0.01 0.02 0.01 0.02 0.02 3 6 -0.02 -0.07 -0.07 0.07 0.03 0.04 0.02 0.01 0.01 4 6 -0.00 0.10 0.11 -0.08 -0.00 -0.04 -0.02 -0.02 0.00 5 6 0.13 -0.00 -0.09 0.02 -0.05 0.03 -0.01 -0.01 -0.02 6 6 0.11 0.01 -0.01 0.01 -0.01 0.02 -0.00 -0.00 0.01 7 6 -0.01 0.06 0.02 -0.02 0.01 -0.08 0.00 0.00 -0.00 8 6 -0.07 0.06 0.00 -0.00 0.01 0.03 0.00 -0.00 -0.00 9 6 -0.01 -0.00 -0.02 0.02 -0.01 0.08 -0.00 -0.00 0.00 10 6 -0.04 -0.08 0.01 0.01 0.00 0.01 0.00 0.01 -0.00 11 6 0.01 -0.05 0.02 -0.02 0.01 -0.08 0.00 0.00 -0.01 12 1 -0.05 -0.09 -0.11 0.09 -0.00 0.46 0.01 0.01 0.01 13 1 -0.10 -0.06 0.04 0.01 -0.00 -0.08 0.01 0.00 -0.00 14 1 0.02 -0.01 0.12 -0.08 -0.04 -0.43 -0.01 -0.01 -0.02 15 1 -0.11 0.02 0.12 -0.06 -0.00 -0.17 0.00 -0.00 -0.01 16 1 -0.08 0.09 -0.10 0.10 -0.01 0.44 0.01 0.00 0.01 17 6 0.04 -0.04 -0.01 0.02 -0.03 0.01 0.03 0.05 0.02 18 6 -0.03 -0.01 0.05 -0.00 0.00 0.03 -0.06 -0.07 -0.05 19 6 -0.06 0.02 0.03 -0.03 0.01 0.02 0.02 0.02 0.01 20 6 0.01 0.02 -0.01 -0.01 -0.00 -0.00 0.05 0.06 0.04 21 6 0.01 0.02 -0.02 -0.00 0.02 -0.03 0.00 -0.01 0.01 22 6 -0.00 -0.00 -0.01 0.02 0.01 -0.02 -0.05 -0.06 -0.03 23 1 0.01 0.05 -0.02 -0.02 -0.03 -0.05 0.30 0.38 0.20 24 1 -0.03 -0.04 -0.05 -0.02 0.04 -0.02 -0.01 -0.02 0.00 25 1 -0.00 -0.02 -0.08 0.02 0.04 0.02 -0.28 -0.37 -0.21 26 1 -0.07 0.10 -0.00 -0.02 0.04 0.02 -0.12 -0.16 -0.09 27 1 -0.01 0.03 0.08 -0.06 -0.04 0.00 0.33 0.42 0.22 28 1 0.40 0.01 0.25 0.03 -0.03 -0.00 -0.02 -0.03 0.01 29 1 -0.07 -0.10 -0.25 -0.14 -0.10 -0.10 -0.02 -0.02 -0.03 30 1 -0.15 -0.23 -0.43 0.01 -0.04 -0.12 0.03 0.03 0.00 31 1 -0.11 -0.07 -0.09 0.11 0.13 0.20 -0.01 -0.01 -0.02 32 8 -0.02 -0.00 0.01 0.02 0.02 -0.02 0.01 0.01 -0.01 33 1 0.14 -0.04 0.03 0.12 -0.05 0.01 0.06 0.06 0.02 34 1 0.19 0.15 0.09 0.14 0.08 0.02 -0.01 -0.05 -0.06 35 1 -0.09 -0.23 -0.10 -0.13 -0.26 -0.14 -0.05 -0.06 -0.08 40 41 42 A A A Frequencies -- 981.5612 994.9570 1001.2404 Red. masses -- 1.9091 1.9447 1.4550 Frc consts -- 1.0837 1.1343 0.8594 IR Inten -- 0.9141 12.9794 12.4952 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.00 -0.08 -0.10 0.09 -0.01 -0.00 0.00 2 6 -0.06 -0.02 -0.03 0.04 0.11 0.06 0.01 0.00 0.00 3 6 -0.07 -0.05 -0.08 -0.06 -0.09 0.03 -0.00 -0.00 0.00 4 6 0.10 0.05 0.08 0.04 -0.02 -0.03 -0.00 -0.00 -0.01 5 6 -0.03 0.03 -0.07 0.01 0.08 -0.01 0.01 -0.00 0.00 6 6 0.01 0.01 0.07 0.02 0.02 -0.00 -0.01 -0.00 0.00 7 6 -0.01 -0.01 -0.07 -0.00 -0.00 -0.02 0.00 -0.04 0.06 8 6 0.00 0.00 0.01 -0.00 0.01 0.01 -0.02 0.00 -0.07 9 6 0.00 0.00 0.07 -0.01 0.01 0.01 0.04 0.01 -0.00 10 6 -0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.01 -0.00 0.07 11 6 -0.01 -0.01 -0.07 0.01 -0.03 0.00 -0.04 0.03 -0.06 12 1 0.10 -0.02 0.41 0.01 -0.03 -0.01 0.06 0.03 0.34 13 1 -0.02 -0.00 -0.02 -0.03 -0.01 0.08 -0.07 0.00 -0.38 14 1 -0.09 0.01 -0.38 -0.02 0.04 -0.04 0.04 0.00 -0.02 15 1 -0.00 0.01 -0.09 -0.01 0.02 -0.08 0.08 0.00 0.39 16 1 0.11 -0.03 0.41 0.01 0.00 0.09 -0.07 -0.03 -0.30 17 6 -0.02 0.04 -0.01 -0.04 0.01 -0.02 -0.00 0.01 -0.00 18 6 0.00 -0.00 -0.01 0.02 0.03 -0.01 0.03 0.05 -0.00 19 6 0.02 -0.01 -0.02 0.02 -0.01 -0.02 -0.04 -0.05 -0.02 20 6 0.01 0.01 -0.00 0.00 -0.03 -0.00 0.02 -0.01 0.01 21 6 0.01 -0.02 0.04 0.01 -0.01 0.04 0.04 0.04 0.02 22 6 -0.02 -0.01 0.02 -0.02 0.01 0.03 -0.06 -0.04 -0.01 23 1 0.02 0.04 0.06 -0.05 -0.04 0.01 0.17 0.24 0.15 24 1 0.01 -0.07 0.01 -0.02 -0.08 0.00 -0.18 -0.25 -0.13 25 1 -0.01 -0.04 -0.04 0.07 0.06 0.04 -0.02 -0.07 -0.03 26 1 0.05 0.02 0.00 0.05 0.02 -0.00 0.21 0.26 0.15 27 1 0.05 0.02 -0.00 -0.06 -0.09 -0.08 -0.13 -0.18 -0.13 28 1 0.15 0.07 0.09 0.02 0.15 -0.10 -0.01 0.02 -0.02 29 1 0.16 0.12 0.01 0.07 0.06 0.10 -0.01 -0.01 0.02 30 1 -0.03 -0.00 0.03 -0.01 0.05 -0.07 -0.01 -0.01 -0.01 31 1 -0.16 -0.17 -0.27 -0.31 -0.21 -0.20 0.00 0.00 0.01 32 8 -0.03 -0.03 0.03 0.06 0.04 -0.05 0.00 0.00 -0.00 33 1 -0.14 0.02 -0.02 0.25 0.36 0.11 0.02 0.01 0.00 34 1 -0.12 -0.04 0.02 -0.13 -0.29 -0.34 0.00 -0.00 -0.01 35 1 0.15 0.28 0.18 -0.20 -0.17 -0.35 -0.01 -0.02 -0.02 43 44 45 A A A Frequencies -- 1002.1250 1015.2156 1016.0543 Red. masses -- 1.4338 4.6891 4.8942 Frc consts -- 0.8484 2.8475 2.9769 IR Inten -- 3.9680 17.5799 8.5795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.02 0.01 2 6 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.00 3 6 0.01 0.02 0.00 0.02 0.02 0.02 -0.01 -0.02 0.00 4 6 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 0.02 0.01 -0.01 5 6 -0.00 -0.01 0.01 -0.04 0.01 0.00 -0.03 0.02 -0.00 6 6 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 0.00 7 6 -0.00 0.03 -0.05 0.10 0.31 0.01 -0.02 -0.06 -0.00 8 6 0.01 -0.00 0.06 0.04 -0.07 -0.05 0.01 -0.00 0.01 9 6 -0.02 -0.01 -0.00 -0.29 -0.05 0.07 0.05 0.01 -0.02 10 6 -0.01 0.01 -0.06 0.02 0.08 0.03 0.00 0.00 -0.00 11 6 0.03 -0.02 0.06 0.19 -0.27 -0.07 -0.03 0.05 0.01 12 1 -0.07 -0.02 -0.33 0.15 -0.36 0.20 -0.03 0.07 -0.07 13 1 0.07 0.00 0.34 -0.05 0.09 -0.17 0.01 0.00 0.01 14 1 -0.01 -0.01 0.03 -0.31 -0.04 0.00 0.06 0.02 0.05 15 1 -0.08 -0.01 -0.34 0.09 -0.07 0.22 0.00 0.00 -0.08 16 1 0.05 0.02 0.24 -0.11 0.38 -0.20 0.02 -0.07 0.04 17 6 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 0.01 18 6 0.04 0.05 -0.01 0.00 -0.01 0.05 -0.02 -0.13 0.31 19 6 -0.04 -0.05 -0.03 0.02 -0.01 -0.02 0.03 -0.05 -0.07 20 6 0.03 -0.01 0.01 -0.04 0.03 -0.01 -0.21 0.23 -0.07 21 6 0.04 0.05 0.02 0.00 -0.00 0.03 0.00 -0.01 0.07 22 6 -0.06 -0.05 -0.01 0.03 -0.02 -0.04 0.23 -0.09 -0.24 23 1 0.20 0.28 0.17 0.06 0.03 -0.03 0.35 0.14 -0.21 24 1 -0.20 -0.27 -0.15 -0.04 -0.06 -0.00 -0.09 -0.08 0.02 25 1 -0.03 -0.08 -0.02 -0.03 0.04 0.00 -0.31 0.13 -0.13 26 1 0.23 0.28 0.17 0.05 0.03 0.00 0.19 0.15 0.06 27 1 -0.13 -0.19 -0.14 -0.07 -0.06 0.02 -0.25 -0.22 0.26 28 1 -0.02 -0.03 0.01 -0.12 -0.08 -0.01 0.00 0.05 -0.03 29 1 -0.02 -0.03 -0.00 0.01 0.03 0.00 0.05 0.07 0.03 30 1 0.00 -0.01 0.01 0.05 0.07 0.08 0.02 0.04 0.02 31 1 0.06 0.04 0.04 0.02 0.03 0.03 -0.08 -0.05 -0.05 32 8 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 33 1 -0.02 -0.04 -0.01 -0.03 0.00 -0.01 -0.00 0.07 0.01 34 1 0.02 0.04 0.04 -0.03 -0.03 -0.01 -0.06 -0.07 -0.06 35 1 0.02 0.00 0.03 0.02 0.04 0.02 0.01 0.05 -0.02 46 47 48 A A A Frequencies -- 1028.8496 1029.5648 1044.2666 Red. masses -- 1.3786 1.3704 2.4646 Frc consts -- 0.8598 0.8559 1.5835 IR Inten -- 0.5184 0.3464 0.2774 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 0.01 0.01 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 3 6 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.04 -0.02 -0.02 4 6 -0.01 -0.00 0.00 0.00 0.00 0.00 0.05 0.04 -0.01 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.01 7 6 -0.00 -0.01 0.02 -0.00 0.01 -0.03 -0.05 0.04 0.01 8 6 -0.01 0.00 -0.05 0.01 -0.00 0.07 0.05 -0.18 -0.01 9 6 0.02 0.00 0.07 -0.02 -0.00 -0.10 0.13 0.03 -0.03 10 6 -0.01 -0.00 -0.05 0.02 0.00 0.07 -0.00 0.19 -0.00 11 6 -0.00 0.01 0.02 -0.01 0.00 -0.03 -0.04 -0.06 0.01 12 1 -0.03 0.01 -0.12 0.03 -0.01 0.18 -0.25 -0.22 0.03 13 1 0.05 -0.00 0.28 -0.06 0.00 -0.40 -0.30 0.31 0.07 14 1 -0.06 -0.00 -0.36 0.09 0.00 0.51 0.15 0.04 -0.04 15 1 0.06 0.01 0.27 -0.09 -0.00 -0.38 -0.19 -0.41 0.03 16 1 -0.03 -0.00 -0.10 0.05 -0.00 0.15 -0.31 0.13 0.09 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.02 18 6 -0.01 -0.02 0.01 -0.01 -0.01 -0.00 0.02 -0.01 -0.03 19 6 0.04 0.05 0.02 0.03 0.03 0.02 -0.05 -0.00 0.08 20 6 -0.06 -0.06 -0.04 -0.04 -0.05 -0.03 -0.04 0.04 -0.01 21 6 0.05 0.05 0.04 0.03 0.04 0.03 0.03 0.03 -0.09 22 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 0.01 -0.02 0.02 23 1 0.12 0.16 0.06 0.08 0.11 0.05 0.07 -0.09 0.12 24 1 -0.24 -0.32 -0.17 -0.17 -0.23 -0.12 0.13 -0.05 -0.13 25 1 0.28 0.38 0.21 0.20 0.26 0.15 -0.05 0.05 0.01 26 1 -0.21 -0.25 -0.16 -0.15 -0.18 -0.11 -0.01 -0.13 0.18 27 1 0.08 0.10 0.07 0.06 0.08 0.05 0.14 -0.05 -0.04 28 1 -0.01 -0.02 0.01 0.01 -0.00 0.01 0.13 0.16 -0.03 29 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.04 0.03 0.02 30 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.07 -0.06 -0.08 31 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.04 -0.05 32 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 33 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.05 0.03 0.02 34 1 0.00 0.01 0.01 -0.00 -0.00 0.00 0.03 0.01 -0.01 35 1 0.00 0.00 0.01 0.00 0.01 0.01 -0.03 -0.04 -0.03 49 50 51 A A A Frequencies -- 1046.4737 1068.1069 1092.7621 Red. masses -- 2.2261 2.1665 2.3181 Frc consts -- 1.4363 1.4562 1.6309 IR Inten -- 0.0846 11.3034 4.6791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.05 0.05 0.01 0.07 -0.05 0.03 2 6 0.02 -0.02 0.00 0.06 -0.07 0.01 -0.10 0.09 -0.04 3 6 -0.01 0.02 -0.01 -0.11 0.01 -0.05 0.05 -0.09 0.01 4 6 0.01 -0.01 0.01 0.14 0.05 -0.03 -0.06 0.12 -0.05 5 6 0.02 -0.00 -0.00 -0.06 -0.08 0.10 0.00 -0.09 0.08 6 6 0.01 0.00 -0.00 -0.11 -0.03 0.01 -0.02 -0.06 -0.01 7 6 -0.03 0.01 0.00 0.04 0.00 -0.00 0.03 0.05 -0.00 8 6 0.01 -0.07 -0.00 0.02 0.02 -0.01 -0.02 0.02 0.00 9 6 0.07 0.02 -0.01 -0.07 -0.02 0.01 -0.00 -0.05 0.00 10 6 -0.01 0.07 0.00 0.04 0.01 -0.01 0.03 0.05 -0.01 11 6 -0.02 -0.02 0.01 0.01 0.02 0.00 -0.04 0.03 0.01 12 1 -0.13 -0.11 0.02 0.10 0.11 -0.07 -0.15 -0.04 -0.03 13 1 -0.16 0.13 0.03 0.22 -0.06 -0.03 0.17 0.00 -0.02 14 1 0.08 0.02 -0.02 -0.06 -0.08 0.01 0.03 -0.26 -0.01 15 1 -0.11 -0.18 0.02 0.13 0.11 -0.01 -0.09 -0.04 0.03 16 1 -0.16 0.06 0.04 0.21 -0.07 -0.08 0.19 -0.01 -0.08 17 6 -0.01 0.01 -0.00 -0.00 -0.01 0.05 0.09 -0.09 0.05 18 6 -0.06 0.03 0.03 -0.01 0.02 -0.04 -0.02 0.02 -0.01 19 6 0.09 0.01 -0.15 0.03 -0.00 -0.02 -0.02 0.02 -0.01 20 6 0.10 -0.09 0.04 -0.01 -0.01 0.04 0.03 -0.04 0.03 21 6 -0.07 -0.04 0.15 -0.01 0.03 -0.03 -0.02 0.04 -0.04 22 6 -0.01 0.04 -0.06 0.03 -0.02 -0.03 0.01 -0.00 -0.02 23 1 -0.13 0.21 -0.26 0.10 -0.01 0.03 0.00 0.09 -0.07 24 1 -0.34 0.15 0.25 -0.14 0.09 -0.01 -0.17 0.12 -0.01 25 1 0.10 -0.11 0.04 -0.08 -0.04 0.17 -0.01 -0.05 0.10 26 1 -0.02 0.25 -0.37 0.03 -0.06 0.00 -0.05 0.08 -0.06 27 1 -0.30 0.18 0.09 -0.07 0.13 0.01 -0.20 0.13 0.04 28 1 0.04 0.04 -0.01 0.24 0.45 -0.16 0.19 0.09 0.04 29 1 -0.05 -0.09 0.03 0.10 0.05 0.12 0.08 0.23 -0.29 30 1 -0.05 -0.07 -0.03 -0.25 -0.24 -0.14 0.17 0.16 -0.12 31 1 0.07 0.02 0.00 0.10 -0.04 -0.09 -0.24 -0.02 0.07 32 8 -0.01 0.00 0.00 -0.01 0.02 0.00 0.02 -0.02 0.01 33 1 0.02 -0.05 -0.00 0.16 -0.04 0.03 -0.10 0.20 0.01 34 1 0.06 0.06 0.04 0.18 0.14 0.05 -0.22 -0.21 -0.13 35 1 -0.02 -0.07 -0.00 -0.10 -0.22 -0.08 0.09 0.27 0.02 52 53 54 A A A Frequencies -- 1119.9570 1130.9877 1175.8103 Red. masses -- 1.6682 1.7264 1.4849 Frc consts -- 1.2328 1.3011 1.2095 IR Inten -- 4.8034 8.2069 75.0328 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.01 -0.01 0.01 0.03 -0.02 -0.05 2 6 -0.03 0.02 -0.00 -0.02 0.01 -0.02 -0.02 0.07 0.05 3 6 0.04 -0.01 0.00 0.01 -0.02 -0.00 0.09 0.02 0.01 4 6 -0.04 -0.00 0.01 -0.00 0.03 -0.02 -0.05 -0.07 -0.00 5 6 0.01 -0.00 -0.02 -0.01 -0.05 0.05 0.03 0.03 0.04 6 6 0.02 0.05 -0.01 -0.08 0.03 0.00 -0.03 -0.00 -0.01 7 6 -0.06 -0.04 0.01 -0.06 -0.04 0.01 0.02 0.00 -0.00 8 6 0.02 -0.03 -0.00 0.06 -0.05 -0.01 -0.00 0.01 0.00 9 6 -0.00 0.06 -0.00 -0.03 0.07 0.00 -0.00 -0.01 -0.00 10 6 -0.03 -0.05 0.01 -0.01 -0.03 0.00 0.01 0.01 -0.00 11 6 0.07 -0.02 -0.01 0.08 -0.01 -0.01 -0.01 -0.01 0.00 12 1 0.23 0.11 -0.03 0.36 0.23 -0.09 -0.03 -0.02 -0.00 13 1 -0.19 -0.00 0.03 -0.10 -0.00 0.02 0.02 0.00 -0.00 14 1 -0.05 0.37 0.01 -0.09 0.43 0.01 0.01 -0.10 -0.00 15 1 0.12 0.05 -0.03 0.21 0.08 -0.05 0.00 0.01 0.00 16 1 -0.29 0.04 0.08 -0.23 0.01 0.06 0.07 -0.01 -0.04 17 6 -0.02 -0.02 0.05 0.08 -0.04 -0.00 -0.07 0.05 -0.02 18 6 -0.03 0.06 -0.05 0.03 -0.05 0.04 0.01 -0.01 -0.00 19 6 0.04 -0.02 -0.03 -0.06 0.03 0.03 0.01 -0.00 -0.01 20 6 -0.03 -0.02 0.07 0.04 -0.00 -0.05 -0.01 0.01 -0.01 21 6 -0.01 0.04 -0.06 -0.01 -0.01 0.02 0.01 -0.02 0.02 22 6 0.07 -0.05 -0.01 -0.06 0.04 -0.01 -0.01 0.01 -0.00 23 1 0.19 -0.23 0.19 -0.17 0.27 -0.22 -0.00 -0.03 0.02 24 1 -0.17 0.13 -0.03 0.05 -0.04 0.01 0.06 -0.04 0.01 25 1 -0.21 -0.07 0.40 0.18 0.04 -0.31 0.01 0.01 -0.05 26 1 0.11 -0.13 0.07 -0.13 0.15 -0.08 0.02 -0.03 0.01 27 1 -0.28 0.22 0.00 0.15 -0.12 0.02 0.13 -0.07 -0.02 28 1 0.10 0.04 0.03 0.16 0.15 -0.03 0.42 0.55 -0.13 29 1 -0.07 -0.07 -0.07 0.01 0.05 -0.02 -0.24 -0.30 0.11 30 1 0.04 0.01 -0.06 0.01 -0.01 -0.07 -0.02 -0.13 -0.33 31 1 -0.04 -0.00 0.00 -0.02 0.01 0.03 -0.05 -0.07 -0.16 32 8 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.02 -0.03 0.01 33 1 -0.05 0.01 -0.01 -0.00 0.06 0.01 -0.20 -0.13 -0.07 34 1 -0.05 -0.03 -0.01 -0.03 -0.03 -0.02 -0.09 -0.01 0.06 35 1 0.03 0.07 0.02 0.01 0.05 -0.01 0.07 0.08 0.09 55 56 57 A A A Frequencies -- 1196.7117 1197.0948 1199.2878 Red. masses -- 1.3902 1.2737 1.2537 Frc consts -- 1.1730 1.0754 1.0624 IR Inten -- 28.7994 13.7594 5.4591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.07 -0.01 -0.00 -0.05 0.01 0.00 0.05 2 6 0.06 0.05 0.12 0.04 0.03 0.09 -0.04 -0.03 -0.08 3 6 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 4 6 -0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.01 0.02 5 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 6 6 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 7 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 8 6 -0.02 -0.02 0.00 -0.00 -0.01 0.00 -0.03 -0.02 0.01 9 6 -0.01 0.04 0.00 -0.00 0.01 0.00 -0.01 0.06 0.00 10 6 0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.04 -0.02 -0.01 11 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 12 1 -0.07 -0.05 0.00 0.01 0.01 0.00 -0.16 -0.13 0.03 13 1 0.27 -0.10 -0.05 0.04 -0.02 -0.01 0.45 -0.17 -0.08 14 1 -0.07 0.39 0.00 -0.02 0.09 0.00 -0.09 0.54 0.01 15 1 -0.23 -0.20 0.05 -0.05 -0.05 0.01 -0.31 -0.25 0.07 16 1 0.13 -0.04 -0.03 0.04 -0.01 -0.00 0.11 -0.03 -0.03 17 6 0.03 -0.04 0.01 0.03 -0.02 0.00 -0.03 0.03 -0.01 18 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 19 6 0.00 -0.02 0.03 -0.02 0.03 -0.02 0.00 0.01 -0.01 20 6 0.02 0.00 -0.03 -0.03 -0.01 0.05 -0.01 0.00 0.01 21 6 -0.02 0.02 -0.00 0.04 -0.02 -0.02 0.01 -0.01 0.01 22 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 23 1 0.02 -0.01 0.03 -0.09 0.16 -0.16 0.01 -0.02 0.02 24 1 -0.23 0.14 0.05 0.40 -0.23 -0.11 0.10 -0.06 -0.01 25 1 0.17 0.05 -0.30 -0.27 -0.09 0.50 -0.07 -0.02 0.13 26 1 0.09 -0.19 0.19 -0.16 0.29 -0.27 -0.04 0.08 -0.09 27 1 -0.17 0.09 0.03 0.05 -0.05 -0.01 0.11 -0.06 -0.02 28 1 -0.10 -0.08 -0.01 -0.07 -0.07 -0.00 0.07 0.08 -0.00 29 1 0.08 0.12 -0.06 0.07 0.11 -0.04 -0.07 -0.10 0.04 30 1 0.02 0.05 0.03 0.02 0.04 0.04 -0.02 -0.05 -0.04 31 1 -0.11 -0.17 -0.29 -0.08 -0.13 -0.22 0.08 0.13 0.21 32 8 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 33 1 -0.15 -0.24 -0.07 -0.11 -0.18 -0.05 0.10 0.16 0.05 34 1 -0.03 0.04 0.08 -0.02 0.03 0.06 0.02 -0.03 -0.05 35 1 0.02 -0.07 0.08 0.01 -0.05 0.06 -0.01 0.05 -0.05 58 59 60 A A A Frequencies -- 1215.4594 1220.0439 1228.8253 Red. masses -- 1.1706 1.1744 1.3968 Frc consts -- 1.0189 1.0300 1.2427 IR Inten -- 59.7334 21.2637 15.3753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.03 0.04 0.02 2 6 0.00 0.02 0.02 -0.01 -0.02 -0.03 0.03 -0.11 -0.06 3 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.03 0.03 -0.00 4 6 0.01 0.02 -0.00 -0.01 -0.02 0.01 -0.10 -0.03 0.00 5 6 0.02 -0.01 -0.00 0.02 0.02 -0.01 0.01 0.02 0.02 6 6 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 7 6 0.03 -0.00 -0.01 0.05 -0.01 -0.01 0.01 0.00 0.00 8 6 -0.02 -0.02 0.00 -0.03 -0.03 0.01 -0.01 0.00 0.00 9 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.03 0.01 0.00 -0.04 0.01 0.01 -0.01 -0.00 0.00 11 6 0.03 0.02 -0.00 0.04 0.02 -0.01 0.00 0.00 -0.00 12 1 0.22 0.18 -0.04 0.30 0.24 -0.06 -0.02 -0.02 0.00 13 1 -0.23 0.09 0.04 -0.34 0.13 0.06 -0.02 0.00 0.00 14 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 15 1 -0.21 -0.18 0.05 -0.32 -0.27 0.07 -0.03 -0.02 0.01 16 1 0.26 -0.09 -0.06 0.43 -0.15 -0.11 0.01 -0.00 -0.01 17 6 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.02 -0.00 18 6 0.04 -0.03 -0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 19 6 -0.02 0.03 -0.03 0.01 -0.02 0.02 -0.01 0.01 -0.00 20 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.03 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.00 22 6 0.02 -0.03 0.03 -0.01 0.02 -0.01 0.01 -0.01 0.01 23 1 0.16 -0.26 0.27 -0.10 0.15 -0.16 0.04 -0.07 0.07 24 1 -0.32 0.19 0.08 0.21 -0.13 -0.05 -0.10 0.06 0.02 25 1 -0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 26 1 -0.16 0.28 -0.27 0.10 -0.18 0.17 -0.05 0.09 -0.08 27 1 0.34 -0.22 -0.08 -0.24 0.16 0.06 0.06 -0.06 -0.02 28 1 -0.08 -0.09 0.02 0.02 0.06 -0.01 0.30 0.30 -0.03 29 1 0.01 0.01 0.01 -0.02 -0.04 -0.01 0.04 0.14 -0.07 30 1 -0.03 -0.04 -0.06 0.01 0.01 0.03 0.26 0.34 0.49 31 1 0.01 0.02 0.04 0.01 0.02 0.03 -0.14 -0.21 -0.38 32 8 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.02 33 1 -0.04 -0.03 -0.01 0.04 0.05 0.02 0.18 0.03 0.04 34 1 -0.02 -0.01 0.01 0.02 -0.00 -0.01 0.13 0.07 -0.01 35 1 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.04 -0.06 -0.01 61 62 63 A A A Frequencies -- 1283.7314 1315.0096 1336.8623 Red. masses -- 3.6348 3.1743 2.4780 Frc consts -- 3.5292 3.2342 2.6093 IR Inten -- 89.4664 75.7630 69.9571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 2 6 0.01 0.02 0.03 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 3 6 -0.01 -0.01 -0.02 0.01 0.02 0.01 -0.00 0.05 0.01 4 6 -0.00 0.06 -0.05 -0.01 -0.04 0.02 -0.03 -0.11 -0.00 5 6 -0.09 -0.20 0.15 -0.10 0.03 -0.03 -0.11 -0.02 0.06 6 6 0.25 -0.08 -0.07 0.05 0.24 -0.01 0.10 0.10 -0.04 7 6 0.00 0.02 0.01 0.07 -0.06 -0.01 0.04 -0.03 -0.00 8 6 -0.03 0.05 0.01 -0.07 -0.04 0.01 -0.04 -0.01 0.01 9 6 0.01 -0.02 -0.00 -0.01 0.05 0.00 -0.00 0.02 0.00 10 6 -0.07 -0.03 0.01 0.05 -0.05 -0.01 0.01 -0.04 -0.00 11 6 0.06 0.08 -0.02 -0.02 -0.06 -0.00 0.01 -0.00 -0.00 12 1 0.09 0.09 0.02 -0.31 -0.32 0.09 -0.17 -0.15 0.03 13 1 -0.21 0.01 0.03 -0.27 0.06 0.05 -0.19 0.04 0.04 14 1 -0.02 0.12 0.01 0.01 -0.06 -0.00 -0.00 -0.01 -0.00 15 1 -0.31 -0.17 0.06 0.07 0.07 -0.01 -0.03 0.00 0.01 16 1 -0.34 0.15 0.05 0.32 -0.16 -0.07 0.03 -0.03 -0.00 17 6 -0.17 0.11 0.07 -0.03 -0.10 0.22 0.11 0.01 -0.14 18 6 0.01 -0.01 -0.02 0.09 -0.04 -0.05 -0.07 0.04 0.03 19 6 0.03 -0.00 -0.04 -0.04 0.06 -0.05 0.03 -0.07 0.07 20 6 -0.01 0.00 0.02 -0.03 -0.01 0.05 0.04 0.01 -0.07 21 6 0.04 -0.05 0.03 0.07 -0.02 -0.05 -0.09 0.05 0.02 22 6 -0.02 0.06 -0.07 -0.00 0.03 -0.06 0.02 -0.06 0.07 23 1 -0.05 0.06 -0.10 -0.10 0.26 -0.26 0.03 -0.04 0.08 24 1 0.08 -0.07 0.02 -0.24 0.17 0.03 0.12 -0.08 -0.03 25 1 0.05 0.02 -0.12 0.04 0.01 -0.08 -0.05 -0.01 0.09 26 1 0.15 -0.20 0.15 0.02 -0.06 0.06 -0.09 0.15 -0.14 27 1 0.31 -0.16 -0.08 0.22 -0.12 -0.08 -0.10 0.06 0.04 28 1 0.08 0.03 -0.00 -0.02 0.06 -0.03 0.12 0.18 -0.07 29 1 0.19 0.31 -0.11 0.08 0.09 -0.02 0.41 0.50 0.01 30 1 0.03 0.06 0.02 -0.08 -0.10 -0.10 -0.19 -0.23 -0.27 31 1 0.02 -0.02 -0.04 0.02 0.04 0.03 0.12 0.09 0.07 32 8 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 33 1 -0.03 -0.04 -0.01 0.00 0.03 0.00 -0.04 0.02 -0.01 34 1 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 35 1 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 0.02 -0.02 64 65 66 A A A Frequencies -- 1353.7793 1366.7012 1370.3807 Red. masses -- 2.9839 1.6672 1.8177 Frc consts -- 3.2220 1.8348 2.0112 IR Inten -- 34.5723 15.2000 1.0087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 2 6 0.03 0.03 0.08 -0.01 -0.03 -0.05 -0.01 -0.02 -0.04 3 6 -0.04 -0.10 -0.12 0.03 0.04 0.09 0.02 0.04 0.06 4 6 0.01 0.10 0.01 0.02 0.05 -0.03 0.01 0.01 -0.02 5 6 0.06 -0.13 0.06 0.00 -0.01 -0.00 -0.00 -0.02 0.02 6 6 -0.04 0.16 -0.01 -0.00 0.00 0.00 0.01 0.02 -0.00 7 6 0.09 -0.04 -0.02 0.05 -0.01 -0.01 0.10 -0.02 -0.02 8 6 -0.08 -0.07 0.02 -0.02 -0.01 0.01 -0.05 -0.03 0.01 9 6 -0.02 0.10 0.00 -0.01 0.05 0.00 -0.02 0.10 0.00 10 6 0.10 -0.04 -0.02 0.03 -0.01 -0.00 0.06 -0.02 -0.01 11 6 -0.07 -0.07 0.02 -0.05 -0.03 0.01 -0.09 -0.05 0.02 12 1 -0.01 -0.02 -0.01 0.15 0.14 -0.04 0.26 0.24 -0.05 13 1 -0.13 0.05 0.03 0.06 -0.02 -0.01 0.09 -0.03 -0.01 14 1 0.02 -0.11 -0.00 0.02 -0.14 -0.00 0.04 -0.25 -0.00 15 1 0.14 0.11 -0.02 -0.06 -0.04 0.01 -0.09 -0.06 0.02 16 1 0.05 -0.02 -0.02 -0.17 0.07 0.03 -0.30 0.13 0.07 17 6 -0.04 0.09 -0.08 -0.02 0.00 0.02 0.01 0.01 -0.03 18 6 -0.05 0.03 0.02 -0.08 0.06 0.00 0.06 -0.05 -0.00 19 6 0.04 -0.04 0.02 0.02 -0.03 0.02 -0.02 0.02 -0.02 20 6 0.02 0.01 -0.04 0.04 0.01 -0.08 -0.04 -0.01 0.07 21 6 -0.04 0.01 0.03 -0.03 0.02 0.00 0.02 -0.02 0.00 22 6 0.01 -0.01 0.01 0.05 -0.06 0.05 -0.05 0.06 -0.05 23 1 0.03 -0.04 0.05 -0.14 0.27 -0.29 0.14 -0.26 0.29 24 1 0.14 -0.10 -0.01 -0.13 0.08 0.02 0.15 -0.10 -0.03 25 1 -0.02 -0.01 0.05 -0.12 -0.04 0.23 0.12 0.04 -0.22 26 1 0.03 -0.03 0.01 0.07 -0.11 0.10 -0.06 0.10 -0.09 27 1 0.08 -0.05 -0.01 0.34 -0.21 -0.11 -0.31 0.20 0.10 28 1 0.05 0.05 0.04 -0.13 -0.18 0.02 -0.08 -0.09 -0.00 29 1 -0.24 -0.28 -0.13 -0.14 -0.15 0.05 0.04 0.06 -0.02 30 1 0.27 0.35 0.46 -0.05 -0.05 -0.19 -0.07 -0.08 -0.19 31 1 0.08 0.14 0.26 -0.13 -0.23 -0.33 -0.05 -0.13 -0.20 32 8 0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.01 33 1 -0.04 -0.11 -0.02 0.07 0.08 0.01 0.05 0.08 0.01 34 1 -0.11 -0.04 -0.01 0.14 0.05 0.01 0.11 0.04 0.02 35 1 -0.01 -0.13 0.03 0.01 0.14 0.00 0.01 0.12 0.00 67 68 69 A A A Frequencies -- 1375.4969 1396.4320 1411.0869 Red. masses -- 1.5557 1.3512 1.9130 Frc consts -- 1.7342 1.5524 2.2443 IR Inten -- 52.3043 37.9670 272.9983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.08 -0.12 -0.06 0.01 0.00 0.00 2 6 -0.00 -0.02 -0.04 0.02 0.03 0.06 -0.00 0.00 -0.01 3 6 0.02 0.02 0.08 -0.01 -0.02 -0.05 -0.01 0.03 0.01 4 6 0.02 0.07 -0.03 -0.01 -0.02 0.01 -0.08 -0.05 -0.01 5 6 0.03 -0.09 0.04 0.00 0.01 -0.01 0.19 -0.06 -0.02 6 6 -0.02 0.06 -0.01 -0.00 -0.01 0.00 -0.10 0.00 0.01 7 6 -0.06 0.01 0.01 -0.00 0.00 0.00 -0.02 0.02 0.00 8 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.04 0.00 9 6 0.01 -0.06 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 10 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.03 0.01 -0.01 11 6 0.06 0.03 -0.01 -0.00 -0.00 0.00 -0.03 -0.03 0.01 12 1 -0.29 -0.27 0.05 0.02 0.01 -0.00 0.05 0.05 -0.02 13 1 -0.21 0.07 0.04 0.02 -0.01 -0.00 0.04 0.01 -0.01 14 1 -0.04 0.25 0.00 0.00 -0.01 -0.00 0.00 0.06 0.00 15 1 0.19 0.15 -0.04 -0.01 -0.01 0.00 0.19 0.12 -0.04 16 1 0.35 -0.15 -0.09 -0.01 0.00 0.01 0.13 -0.03 -0.01 17 6 -0.02 0.05 -0.04 0.00 -0.00 0.00 -0.07 0.05 -0.01 18 6 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.03 0.01 0.02 19 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.05 20 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 0.00 21 6 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.03 -0.03 0.01 22 6 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.01 0.02 -0.01 23 1 0.07 -0.14 0.14 -0.01 0.02 -0.02 -0.01 -0.03 0.01 24 1 0.14 -0.09 -0.02 -0.02 0.01 0.00 -0.05 0.02 0.04 25 1 0.04 0.01 -0.08 -0.01 -0.00 0.01 -0.05 -0.03 0.12 26 1 -0.01 0.03 -0.04 0.00 -0.01 0.01 0.13 -0.21 0.18 27 1 -0.08 0.06 0.03 0.01 -0.01 -0.00 0.14 -0.09 -0.02 28 1 -0.19 -0.15 0.00 0.06 0.06 -0.01 0.16 -0.17 0.12 29 1 -0.13 -0.15 -0.08 0.04 0.05 -0.00 0.42 0.64 0.07 30 1 -0.01 0.01 -0.16 0.02 0.01 0.11 -0.09 -0.10 -0.11 31 1 -0.10 -0.22 -0.31 0.03 0.10 0.14 0.04 0.03 0.02 32 8 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 33 1 0.09 0.10 0.01 0.18 0.38 -0.03 -0.03 -0.00 -0.00 34 1 0.17 0.07 0.03 0.50 0.25 0.29 -0.01 -0.01 -0.00 35 1 0.01 0.17 0.02 0.06 0.56 0.15 -0.01 -0.01 -0.03 70 71 72 A A A Frequencies -- 1456.0055 1460.8185 1473.5790 Red. masses -- 1.0762 1.0713 1.2148 Frc consts -- 1.3442 1.3469 1.5542 IR Inten -- 2.3081 30.2773 17.9693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.03 0.01 -0.01 -0.04 -0.01 0.00 -0.01 2 6 -0.01 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.01 3 6 -0.06 -0.02 0.03 0.03 0.02 -0.00 0.01 -0.00 -0.01 4 6 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.03 -0.07 5 6 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.01 6 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.02 0.03 0.00 7 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.03 -0.00 8 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.03 0.03 -0.01 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 10 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.01 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 -0.01 12 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.06 -0.08 0.01 13 1 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.02 -0.03 -0.01 14 1 0.00 -0.02 -0.00 -0.00 0.02 0.00 0.00 -0.08 0.00 15 1 -0.02 -0.02 0.00 0.02 0.02 -0.00 -0.12 -0.10 0.02 16 1 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 17 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 19 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 21 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.03 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.02 23 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.04 -0.02 0.01 24 1 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.14 -0.08 -0.05 25 1 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.08 0.02 -0.13 26 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.06 -0.07 27 1 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.01 0.02 -0.02 28 1 0.08 -0.04 0.05 -0.07 0.02 -0.03 0.44 -0.37 0.25 29 1 -0.01 0.02 0.10 0.01 -0.01 -0.08 -0.11 0.07 0.64 30 1 0.18 0.45 -0.35 -0.10 -0.24 0.16 -0.02 -0.08 0.09 31 1 0.59 -0.16 -0.10 -0.31 0.04 0.00 -0.13 0.03 0.02 32 8 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 -0.00 33 1 0.14 0.22 -0.01 0.09 0.45 -0.03 0.09 -0.02 0.00 34 1 -0.20 0.01 0.21 -0.38 0.06 0.47 -0.03 -0.01 -0.02 35 1 0.04 -0.17 0.21 0.04 -0.37 0.25 0.02 -0.01 0.09 73 74 75 A A A Frequencies -- 1473.8498 1480.8682 1484.9416 Red. masses -- 1.0582 1.9627 2.2613 Frc consts -- 1.3543 2.5359 2.9379 IR Inten -- 9.8756 61.5014 48.6381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 4 6 0.00 -0.01 0.01 0.01 0.01 -0.04 0.01 0.02 -0.02 5 6 0.00 0.00 0.00 -0.06 0.04 0.00 -0.04 -0.05 0.04 6 6 0.00 -0.01 -0.00 0.02 -0.10 0.00 -0.01 0.10 -0.01 7 6 -0.00 0.00 -0.00 0.07 0.04 -0.02 -0.02 -0.06 0.01 8 6 -0.01 -0.00 0.00 -0.10 -0.02 0.02 0.08 0.04 -0.02 9 6 0.00 -0.00 -0.00 -0.01 -0.06 0.00 -0.01 0.04 0.00 10 6 0.01 0.00 -0.00 0.14 -0.02 -0.03 -0.08 -0.01 0.02 11 6 -0.01 0.00 0.00 -0.05 0.06 0.01 0.06 -0.02 -0.01 12 1 0.01 0.01 -0.00 -0.09 0.05 0.01 -0.06 -0.13 0.01 13 1 -0.01 0.01 0.00 -0.43 0.20 0.09 0.19 -0.12 -0.04 14 1 -0.00 0.02 0.00 -0.09 0.41 0.02 0.04 -0.30 -0.01 15 1 0.02 0.02 -0.00 0.15 0.21 -0.03 -0.22 -0.22 0.04 16 1 0.00 0.00 0.00 -0.10 0.12 0.01 -0.02 -0.07 -0.00 17 6 -0.00 0.00 -0.00 0.05 -0.00 -0.05 0.07 0.03 -0.11 18 6 0.00 -0.00 0.00 0.02 -0.03 0.03 0.02 -0.06 0.07 19 6 -0.00 0.00 -0.00 -0.04 0.04 -0.02 -0.08 0.09 -0.05 20 6 0.00 0.00 -0.00 0.01 0.01 -0.03 0.03 0.01 -0.06 21 6 0.00 -0.00 0.00 0.06 -0.05 -0.00 0.10 -0.08 0.01 22 6 -0.00 0.00 0.00 -0.04 0.01 0.03 -0.07 0.04 0.03 23 1 -0.00 0.00 0.00 -0.04 0.02 0.03 -0.03 -0.05 0.13 24 1 -0.02 0.01 0.01 -0.21 0.13 0.07 -0.33 0.18 0.14 25 1 -0.01 -0.00 0.02 -0.11 -0.02 0.21 -0.21 -0.06 0.41 26 1 0.00 -0.01 0.01 0.03 -0.09 0.12 0.10 -0.23 0.28 27 1 0.00 -0.00 0.00 -0.10 0.05 0.07 -0.10 0.02 0.11 28 1 -0.06 0.05 -0.03 0.22 -0.13 0.10 0.04 -0.05 0.02 29 1 0.03 0.01 -0.08 -0.12 -0.07 0.36 -0.08 -0.07 0.09 30 1 -0.04 -0.08 -0.02 0.00 -0.01 0.04 -0.02 -0.07 0.07 31 1 -0.06 0.03 0.04 -0.04 0.01 0.01 -0.12 0.01 -0.01 32 8 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.63 -0.29 0.04 -0.01 0.01 -0.00 0.00 0.01 -0.00 34 1 -0.10 -0.14 -0.31 0.00 0.00 0.01 -0.01 0.00 0.01 35 1 0.13 0.05 0.58 -0.00 -0.00 -0.01 0.00 -0.01 0.01 76 77 78 A A A Frequencies -- 1522.3534 1523.2403 1594.3931 Red. masses -- 2.1330 1.9627 4.0591 Frc consts -- 2.9126 2.6832 6.0796 IR Inten -- 65.2223 13.0962 1.3966 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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.01 0.00 -0.01 -0.00 0.01 -0.02 0.01 -0.00 -0.00 5 6 -0.08 0.03 0.00 -0.03 -0.02 0.02 -0.02 0.02 -0.00 6 6 0.09 0.00 -0.02 0.11 0.02 -0.03 0.02 -0.17 0.01 7 6 -0.05 0.04 0.01 -0.07 0.06 0.02 -0.10 0.11 0.02 8 6 -0.04 -0.06 0.01 -0.06 -0.09 0.01 -0.01 -0.18 0.00 9 6 0.04 -0.00 -0.01 0.07 0.01 -0.01 -0.05 0.33 0.01 10 6 -0.04 0.04 0.01 -0.08 0.06 0.02 0.02 -0.17 -0.01 11 6 -0.05 -0.05 0.01 -0.05 -0.08 0.01 0.10 0.16 -0.02 12 1 0.21 0.16 -0.04 0.31 0.21 -0.05 -0.32 -0.18 0.05 13 1 0.18 -0.03 -0.03 0.33 -0.08 -0.06 -0.13 -0.14 0.03 14 1 0.04 0.04 -0.01 0.08 0.02 -0.01 0.11 -0.60 -0.01 15 1 0.20 0.14 -0.04 0.30 0.20 -0.06 0.20 -0.04 -0.03 16 1 0.25 -0.06 -0.07 0.38 -0.10 -0.10 0.30 -0.03 -0.08 17 6 0.10 -0.09 0.02 -0.04 0.05 -0.02 0.02 -0.00 -0.03 18 6 -0.08 0.03 0.06 0.05 -0.02 -0.03 -0.02 0.01 0.02 19 6 -0.02 0.07 -0.09 0.01 -0.04 0.06 0.01 0.01 -0.03 20 6 0.05 -0.05 0.01 -0.03 0.03 -0.01 -0.03 -0.01 0.06 21 6 -0.08 0.03 0.06 0.06 -0.03 -0.03 0.02 0.00 -0.03 22 6 -0.03 0.06 -0.08 0.00 -0.03 0.05 0.00 -0.02 0.03 23 1 0.19 -0.27 0.28 -0.12 0.15 -0.14 -0.04 0.05 -0.04 24 1 0.27 -0.19 -0.03 -0.21 0.14 0.04 -0.01 0.03 -0.03 25 1 0.03 -0.07 0.07 -0.04 0.04 -0.01 0.06 0.02 -0.11 26 1 0.17 -0.27 0.24 -0.11 0.17 -0.14 0.03 -0.02 -0.00 27 1 0.32 -0.24 -0.05 -0.22 0.16 0.04 0.05 -0.04 -0.00 28 1 0.04 0.02 -0.00 0.14 -0.10 0.07 0.03 0.00 0.00 29 1 -0.07 -0.08 0.09 -0.06 -0.01 0.20 -0.02 -0.02 0.06 30 1 0.01 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 31 1 0.01 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 0.00 32 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 1598.1198 1624.1497 1631.8930 Red. masses -- 4.2475 4.9593 5.1259 Frc consts -- 6.3916 7.7076 8.0428 IR Inten -- 1.5073 240.2764 61.6496 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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 5 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 6 6 0.00 0.05 -0.01 0.08 0.01 -0.01 -0.11 -0.01 0.02 7 6 0.02 -0.03 -0.00 -0.19 0.01 0.04 0.21 -0.01 -0.05 8 6 0.00 0.04 0.00 0.19 0.07 -0.04 -0.20 -0.08 0.04 9 6 0.01 -0.07 -0.00 -0.10 0.01 0.02 0.11 -0.01 -0.02 10 6 -0.01 0.03 0.00 0.19 -0.03 -0.04 -0.21 0.03 0.04 11 6 -0.02 -0.03 0.00 -0.16 -0.05 0.03 0.18 0.06 -0.03 12 1 0.06 0.03 -0.01 0.11 0.18 -0.02 -0.14 -0.20 0.02 13 1 0.03 0.03 -0.01 -0.24 0.14 0.05 0.24 -0.15 -0.05 14 1 -0.02 0.12 0.00 -0.11 -0.06 0.02 0.11 0.07 -0.02 15 1 -0.04 0.00 0.01 -0.17 -0.24 0.03 0.16 0.25 -0.03 16 1 -0.06 0.00 0.01 0.20 -0.15 -0.05 -0.24 0.16 0.06 17 6 0.09 0.04 -0.16 0.07 -0.06 0.02 0.08 -0.08 0.02 18 6 -0.13 0.04 0.10 -0.16 0.13 -0.01 -0.15 0.13 -0.00 19 6 0.06 0.05 -0.17 0.12 -0.15 0.09 0.11 -0.13 0.08 20 6 -0.15 -0.05 0.30 -0.08 0.07 -0.01 -0.07 0.06 -0.01 21 6 0.08 0.02 -0.16 0.17 -0.13 -0.00 0.16 -0.12 -0.00 22 6 0.02 -0.10 0.16 -0.12 0.13 -0.08 -0.11 0.12 -0.08 23 1 -0.18 0.22 -0.18 0.04 -0.13 0.21 0.05 -0.13 0.20 24 1 -0.06 0.13 -0.13 -0.25 0.14 0.12 -0.21 0.11 0.11 25 1 0.28 0.08 -0.52 -0.07 0.09 -0.06 -0.06 0.08 -0.05 26 1 0.18 -0.13 -0.00 -0.06 0.18 -0.25 -0.04 0.15 -0.21 27 1 0.26 -0.22 0.00 0.22 -0.12 -0.12 0.22 -0.12 -0.11 28 1 -0.03 0.04 -0.03 0.01 0.02 -0.01 -0.03 0.03 -0.02 29 1 -0.02 -0.05 -0.03 -0.01 -0.01 0.01 0.00 -0.01 -0.03 30 1 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 31 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 32 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 33 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 1745.0683 3022.8975 3031.9757 Red. masses -- 9.7373 1.0712 1.0401 Frc consts -- 17.4708 5.7675 5.6334 IR Inten -- 140.2079 8.4766 1.2506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.00 0.00 -0.00 -0.02 -0.05 0.00 2 6 0.47 0.39 -0.37 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.02 -0.03 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.01 -0.02 -0.07 0.00 -0.00 -0.01 5 6 -0.00 -0.00 -0.02 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 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -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 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 -0.02 0.00 -0.01 -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 0.01 -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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.00 -0.01 -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 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.00 0.00 -0.00 28 1 -0.03 -0.05 0.01 -0.25 0.37 0.86 -0.03 0.04 0.09 29 1 -0.01 -0.03 -0.01 0.13 -0.09 0.01 0.02 -0.02 0.00 30 1 0.00 -0.05 0.15 0.11 -0.07 -0.01 -0.15 0.09 0.02 31 1 -0.11 0.13 0.20 0.00 0.07 -0.05 -0.01 -0.09 0.06 32 8 -0.30 -0.24 0.25 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.17 0.20 0.01 0.00 0.00 -0.03 -0.04 -0.00 0.36 34 1 -0.20 -0.06 0.04 0.02 -0.05 0.02 -0.23 0.62 -0.26 35 1 -0.04 -0.26 0.04 -0.04 0.01 0.01 0.52 -0.07 -0.14 85 86 87 A A A Frequencies -- 3044.8547 3080.7009 3088.0125 Red. masses -- 1.0636 1.0965 1.0972 Frc consts -- 5.8100 6.1313 6.1644 IR Inten -- 4.4871 1.9793 0.8113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.03 0.02 -0.01 -0.07 0.05 -0.01 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.06 0.01 0.02 0.02 -0.07 0.04 -0.01 0.03 -0.01 4 6 0.00 0.00 0.01 -0.01 0.01 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 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 -0.00 -0.00 0.00 0.01 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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.03 -0.05 -0.11 0.01 -0.01 -0.04 -0.00 0.01 0.02 29 1 -0.06 0.05 -0.01 0.11 -0.08 0.02 -0.06 0.04 -0.01 30 1 0.75 -0.43 -0.07 -0.33 0.17 0.04 0.15 -0.08 -0.02 31 1 0.02 0.35 -0.22 0.07 0.69 -0.46 -0.03 -0.26 0.18 32 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 -0.01 -0.00 0.09 -0.01 0.01 0.06 -0.02 0.01 0.11 34 1 -0.06 0.16 -0.07 0.06 -0.19 0.08 0.17 -0.52 0.22 35 1 0.10 -0.01 -0.03 0.28 -0.03 -0.08 0.67 -0.06 -0.19 88 89 90 A A A Frequencies -- 3119.5874 3150.0758 3180.2527 Red. masses -- 1.0886 1.1025 1.0874 Frc consts -- 6.2419 6.4456 6.4801 IR Inten -- 4.9348 1.8046 0.1793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.03 0.01 -0.09 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.07 0.05 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 6 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.02 0.05 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 -0.01 0.03 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.03 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.04 -0.01 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.09 0.03 0.08 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.17 -0.33 25 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.42 -0.41 0.15 26 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.41 0.13 0.35 27 1 0.00 -0.00 0.01 0.00 0.00 -0.00 0.02 0.18 -0.36 28 1 0.02 -0.05 -0.13 -0.00 0.00 0.00 0.00 -0.00 -0.01 29 1 0.78 -0.56 0.15 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 0.11 -0.06 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 31 1 -0.01 -0.10 0.06 -0.00 -0.01 0.00 0.00 -0.00 0.00 32 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.01 -0.08 0.01 0.92 0.00 -0.00 -0.00 34 1 0.00 -0.01 0.00 0.07 -0.18 0.06 -0.00 0.00 -0.00 35 1 0.01 -0.00 -0.00 -0.31 0.04 0.07 0.00 -0.00 -0.00 91 92 93 A A A Frequencies -- 3181.9432 3186.9095 3192.1216 Red. masses -- 1.0882 1.0887 1.0900 Frc consts -- 6.4913 6.5146 6.5441 IR Inten -- 0.0532 0.1564 0.1434 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 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -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 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 8 6 0.03 -0.03 -0.01 -0.00 0.00 0.00 0.04 -0.05 -0.01 9 6 -0.06 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.01 0.04 -0.00 0.00 0.00 -0.00 -0.02 -0.05 0.00 11 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 12 1 -0.07 0.09 0.02 -0.01 0.01 0.00 0.14 -0.18 -0.03 13 1 -0.16 -0.42 0.03 -0.00 -0.01 0.00 0.23 0.62 -0.04 14 1 0.73 0.12 -0.14 -0.01 -0.00 0.00 -0.00 -0.01 0.00 15 1 -0.28 0.34 0.06 0.01 -0.01 -0.00 -0.42 0.52 0.09 16 1 -0.04 -0.11 0.00 0.00 0.01 -0.00 -0.08 -0.22 0.01 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 0.02 -0.05 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.02 0.01 0.02 0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.02 0.04 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 23 1 -0.00 0.00 0.00 -0.14 0.05 0.13 0.03 -0.01 -0.03 24 1 0.00 0.00 -0.00 0.02 0.24 -0.47 -0.00 -0.01 0.02 25 1 -0.00 0.00 -0.00 0.26 -0.26 0.10 0.03 -0.03 0.01 26 1 0.00 -0.00 -0.00 0.26 -0.08 -0.23 -0.00 0.00 0.00 27 1 -0.00 -0.00 0.00 -0.04 -0.28 0.57 -0.00 -0.02 0.03 28 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 29 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 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 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3193.8624 3198.5283 3200.7746 Red. masses -- 1.0920 1.0939 1.0956 Frc consts -- 6.5631 6.5936 6.6130 IR Inten -- 1.5959 1.2046 1.1225 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 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 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 -0.01 -0.02 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.02 0.03 0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.06 -0.01 0.01 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.01 -0.04 0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 12 1 0.01 -0.01 -0.00 0.18 -0.23 -0.04 0.01 -0.01 -0.00 13 1 -0.01 -0.04 0.00 0.16 0.44 -0.03 -0.02 -0.04 0.00 14 1 0.02 0.00 -0.00 0.62 0.10 -0.12 -0.03 -0.00 0.01 15 1 0.04 -0.04 -0.01 0.28 -0.35 -0.06 -0.01 0.01 0.00 16 1 0.01 0.03 -0.00 0.09 0.27 -0.01 -0.01 -0.02 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 0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.02 0.03 19 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.04 0.01 0.04 20 6 -0.03 0.03 -0.01 0.00 0.00 -0.00 -0.03 0.03 -0.01 21 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 22 6 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.02 0.01 0.02 23 1 0.26 -0.09 -0.24 0.02 -0.01 -0.02 0.26 -0.09 -0.24 24 1 -0.03 -0.26 0.51 0.00 0.02 -0.03 -0.01 -0.04 0.09 25 1 0.33 -0.32 0.12 0.00 -0.00 0.00 0.31 -0.30 0.11 26 1 -0.21 0.07 0.18 0.03 -0.01 -0.02 0.49 -0.15 -0.43 27 1 -0.03 -0.21 0.42 0.00 0.01 -0.03 0.02 0.20 -0.40 28 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 29 1 -0.00 0.00 -0.00 -0.01 0.01 -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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 97 98 99 A A A Frequencies -- 3206.9481 3211.7233 3212.9409 Red. masses -- 1.0957 1.0924 1.0947 Frc consts -- 6.6393 6.6393 6.6580 IR Inten -- 0.2179 0.7991 0.8600 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 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 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 -0.02 -0.04 0.00 -0.02 -0.06 0.00 8 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 10 6 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 11 6 -0.01 0.01 0.00 0.04 -0.05 -0.01 -0.03 0.04 0.01 12 1 0.09 -0.12 -0.02 -0.46 0.58 0.11 0.31 -0.40 -0.08 13 1 -0.03 -0.08 0.01 0.09 0.24 -0.02 -0.08 -0.23 0.01 14 1 -0.03 -0.01 0.01 0.02 0.00 -0.00 -0.14 -0.02 0.03 15 1 -0.00 0.00 0.00 -0.11 0.14 0.02 -0.20 0.25 0.04 16 1 -0.01 -0.03 0.00 0.19 0.52 -0.02 0.25 0.69 -0.03 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.02 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.05 0.02 0.04 -0.01 0.00 0.01 0.00 -0.00 -0.00 23 1 0.58 -0.19 -0.52 0.11 -0.04 -0.10 -0.06 0.02 0.05 24 1 0.02 0.21 -0.42 0.00 0.03 -0.05 -0.00 -0.01 0.03 25 1 -0.16 0.16 -0.06 -0.01 0.01 -0.00 0.01 -0.01 0.00 26 1 -0.12 0.04 0.11 -0.01 0.00 0.01 0.01 -0.00 -0.01 27 1 -0.00 -0.04 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 1 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.03 0.02 -0.01 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 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Molecular mass: 237.12794 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3530.373939 4856.521192 7133.130297 X 0.999516 0.030848 -0.004031 Y -0.030878 0.999494 -0.007658 Z 0.003793 0.007779 0.999963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02453 0.01783 0.01214 Rotational constants (GHZ): 0.51120 0.37161 0.25301 Zero-point vibrational energy 766168.5 (Joules/Mol) 183.11867 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.46 71.27 94.05 117.18 125.35 (Kelvin) 131.99 153.59 180.75 243.12 325.63 359.79 410.42 452.78 475.87 579.96 599.61 603.92 625.14 664.02 694.33 790.06 841.01 880.36 903.25 904.81 949.92 995.35 1013.39 1037.72 1086.49 1132.73 1150.73 1223.51 1231.28 1244.01 1278.40 1360.62 1388.15 1390.79 1412.25 1431.52 1440.56 1441.83 1460.67 1461.88 1480.29 1481.31 1502.47 1505.64 1536.77 1572.24 1611.37 1627.24 1691.73 1721.80 1722.35 1725.51 1748.77 1755.37 1768.01 1847.00 1892.01 1923.45 1947.79 1966.38 1971.67 1979.03 2009.15 2030.24 2094.87 2101.79 2120.15 2120.54 2130.64 2136.50 2190.33 2191.60 2293.98 2299.34 2336.79 2347.93 2510.76 4349.28 4362.34 4380.87 4432.44 4442.96 4488.39 4532.26 4575.67 4578.11 4585.25 4592.75 4595.26 4601.97 4605.20 4614.08 4620.95 4622.71 Zero-point correction= 0.291818 (Hartree/Particle) Thermal correction to Energy= 0.307918 Thermal correction to Enthalpy= 0.308862 Thermal correction to Gibbs Free Energy= 0.247426 Sum of electronic and zero-point Energies= -732.942545 Sum of electronic and thermal Energies= -732.926446 Sum of electronic and thermal Enthalpies= -732.925501 Sum of electronic and thermal Free Energies= -732.986937 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 193.221 62.541 129.303 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.292 Rotational 0.889 2.981 33.169 Vibrational 191.444 56.580 53.842 Vibration 1 0.595 1.979 5.035 Vibration 2 0.595 1.978 4.836 Vibration 3 0.597 1.971 4.288 Vibration 4 0.600 1.962 3.856 Vibration 5 0.601 1.958 3.724 Vibration 6 0.602 1.955 3.623 Vibration 7 0.606 1.944 3.327 Vibration 8 0.611 1.927 3.012 Vibration 9 0.625 1.881 2.447 Vibration 10 0.650 1.801 1.908 Vibration 11 0.663 1.763 1.730 Vibration 12 0.683 1.701 1.502 Vibration 13 0.702 1.646 1.338 Vibration 14 0.713 1.614 1.256 Vibration 15 0.768 1.463 0.951 Vibration 16 0.780 1.434 0.903 Vibration 17 0.782 1.427 0.893 Vibration 18 0.795 1.395 0.844 Vibration 19 0.819 1.335 0.762 Vibration 20 0.839 1.289 0.703 Vibration 21 0.904 1.142 0.546 Vibration 22 0.941 1.065 0.477 Vibration 23 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.155599-113 -113.807993 -262.052589 Total V=0 0.262382D+21 20.418934 47.016333 Vib (Bot) 0.273855-128 -128.562480 -296.026050 Vib (Bot) 1 0.461660D+01 0.664322 1.529659 Vib (Bot) 2 0.417346D+01 0.620497 1.428746 Vib (Bot) 3 0.315697D+01 0.499270 1.149611 Vib (Bot) 4 0.252814D+01 0.402800 0.927482 Vib (Bot) 5 0.236117D+01 0.373128 0.859158 Vib (Bot) 6 0.224046D+01 0.350338 0.806682 Vib (Bot) 7 0.191995D+01 0.283291 0.652301 Vib (Bot) 8 0.162450D+01 0.210721 0.485202 Vib (Bot) 9 0.119303D+01 0.076650 0.176493 Vib (Bot) 10 0.871624D+00 -0.059671 -0.137398 Vib (Bot) 11 0.780453D+00 -0.107654 -0.247881 Vib (Bot) 12 0.672120D+00 -0.172553 -0.397318 Vib (Bot) 13 0.599220D+00 -0.222414 -0.512126 Vib (Bot) 14 0.564658D+00 -0.248214 -0.571534 Vib (Bot) 15 0.441173D+00 -0.355391 -0.818318 Vib (Bot) 16 0.422374D+00 -0.374303 -0.861864 Vib (Bot) 17 0.418401D+00 -0.378407 -0.871314 Vib (Bot) 18 0.399607D+00 -0.398367 -0.917274 Vib (Bot) 19 0.368074D+00 -0.434064 -0.999470 Vib (Bot) 20 0.345793D+00 -0.461184 -1.061916 Vib (Bot) 21 0.286031D+00 -0.543587 -1.251656 Vib (Bot) 22 0.259508D+00 -0.585849 -1.348968 Vib (Bot) 23 0.241049D+00 -0.617894 -1.422754 Vib (V=0) 0.461793D+06 5.664447 13.042872 Vib (V=0) 1 0.514360D+01 0.711267 1.637753 Vib (V=0) 2 0.470331D+01 0.672403 1.548266 Vib (V=0) 3 0.369631D+01 0.567769 1.307336 Vib (V=0) 4 0.307710D+01 0.488142 1.123989 Vib (V=0) 5 0.291353D+01 0.464420 1.069366 Vib (V=0) 6 0.279558D+01 0.446471 1.028038 Vib (V=0) 7 0.248399D+01 0.395150 0.909867 Vib (V=0) 8 0.219971D+01 0.342365 0.788325 Vib (V=0) 9 0.179356D+01 0.253717 0.584205 Vib (V=0) 10 0.150485D+01 0.177494 0.408695 Vib (V=0) 11 0.142688D+01 0.154387 0.355490 Vib (V=0) 12 0.133770D+01 0.126359 0.290953 Vib (V=0) 13 0.128043D+01 0.107355 0.247193 Vib (V=0) 14 0.125421D+01 0.098372 0.226509 Vib (V=0) 15 0.116681D+01 0.067000 0.154272 Vib (V=0) 16 0.115452D+01 0.062402 0.143687 Vib (V=0) 17 0.115197D+01 0.061440 0.141470 Vib (V=0) 18 0.114007D+01 0.056930 0.131087 Vib (V=0) 19 0.112087D+01 0.049555 0.114105 Vib (V=0) 20 0.110792D+01 0.044510 0.102489 Vib (V=0) 21 0.107603D+01 0.031825 0.073281 Vib (V=0) 22 0.106333D+01 0.026669 0.061409 Vib (V=0) 23 0.105507D+01 0.023282 0.053609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.143525D+09 8.156928 18.782021 Rotational 0.395876D+07 6.597559 15.191440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022984 0.000000695 -0.000025251 2 6 -0.000003936 0.000000015 0.000028357 3 6 -0.000002203 0.000029957 -0.000018169 4 6 -0.000015879 -0.000058135 0.000000458 5 6 -0.000010194 0.000041151 0.000043854 6 6 0.000016296 0.000004902 -0.000050104 7 6 -0.000030254 0.000005677 0.000015737 8 6 0.000001780 0.000004958 -0.000010952 9 6 -0.000004422 -0.000000311 0.000000840 10 6 0.000011105 0.000006089 -0.000005242 11 6 -0.000003037 -0.000005208 0.000017013 12 1 0.000000352 0.000002559 0.000000475 13 1 -0.000001828 -0.000000832 -0.000000109 14 1 -0.000000548 0.000002052 0.000000054 15 1 -0.000000995 0.000006167 -0.000000134 16 1 0.000010867 -0.000009257 0.000003646 17 6 0.000018284 0.000003897 -0.000005210 18 6 0.000006682 0.000000759 0.000005483 19 6 -0.000004157 -0.000002028 0.000002685 20 6 0.000000012 -0.000006478 0.000003306 21 6 0.000009557 -0.000003721 -0.000004302 22 6 -0.000012751 0.000007077 -0.000001848 23 1 0.000001015 0.000000147 0.000006487 24 1 -0.000001391 -0.000001055 0.000001349 25 1 -0.000000366 -0.000000824 0.000002680 26 1 0.000001164 -0.000000934 0.000000887 27 1 0.000011020 -0.000011299 0.000005100 28 1 0.000010848 0.000003883 -0.000006234 29 1 0.000002119 -0.000002655 -0.000008926 30 1 0.000002314 0.000005542 0.000000041 31 1 -0.000010878 -0.000009324 0.000003863 32 8 -0.000008594 -0.000001449 -0.000018363 33 1 -0.000004545 -0.000002996 0.000000547 34 1 -0.000006551 -0.000004291 0.000007986 35 1 -0.000003870 -0.000004732 0.000003996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058135 RMS 0.000013045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084587 RMS 0.000012177 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 --- 0.00078 0.00261 0.00553 0.00795 0.01290 Eigenvalues --- 0.01341 0.01463 0.01616 0.01658 0.01701 Eigenvalues --- 0.01730 0.02222 0.02243 0.02302 0.02320 Eigenvalues --- 0.02350 0.02460 0.02533 0.02737 0.02748 Eigenvalues --- 0.02786 0.02792 0.02854 0.02868 0.03308 Eigenvalues --- 0.03405 0.04075 0.04129 0.04485 0.04691 Eigenvalues --- 0.05254 0.05499 0.07418 0.07963 0.10695 Eigenvalues --- 0.11122 0.11135 0.11646 0.11771 0.11982 Eigenvalues --- 0.12069 0.12223 0.12537 0.12554 0.12814 Eigenvalues --- 0.12869 0.12881 0.13198 0.13937 0.18102 Eigenvalues --- 0.18524 0.19025 0.19340 0.19473 0.19551 Eigenvalues --- 0.19572 0.19747 0.19976 0.20265 0.22079 Eigenvalues --- 0.24004 0.25055 0.26243 0.28145 0.28304 Eigenvalues --- 0.29633 0.31388 0.32504 0.32889 0.33123 Eigenvalues --- 0.33304 0.33868 0.34027 0.34342 0.34940 Eigenvalues --- 0.35247 0.35699 0.35791 0.35815 0.35886 Eigenvalues --- 0.35997 0.36019 0.36041 0.36311 0.36369 Eigenvalues --- 0.36966 0.37969 0.39914 0.41173 0.42608 Eigenvalues --- 0.43653 0.44203 0.44984 0.45605 0.46025 Eigenvalues --- 0.46788 0.50588 0.50838 0.81562 Angle between quadratic step and forces= 79.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00096456 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83688 0.00001 0.00000 0.00011 0.00011 2.83699 R2 2.05512 0.00000 0.00000 0.00002 0.00002 2.05514 R3 2.06867 0.00000 0.00000 0.00004 0.00004 2.06871 R4 2.06523 -0.00001 0.00000 -0.00007 -0.00007 2.06516 R5 2.87075 0.00001 0.00000 0.00005 0.00005 2.87080 R6 2.29726 -0.00002 0.00000 -0.00006 -0.00006 2.29720 R7 2.90225 0.00001 0.00000 -0.00001 -0.00001 2.90223 R8 2.06857 0.00000 0.00000 -0.00001 -0.00001 2.06855 R9 2.06447 0.00000 0.00000 0.00002 0.00002 2.06449 R10 2.83713 0.00001 0.00000 -0.00007 -0.00007 2.83706 R11 2.07343 0.00001 0.00000 0.00007 0.00007 2.07350 R12 2.05556 -0.00000 0.00000 -0.00002 -0.00002 2.05555 R13 2.72064 -0.00002 0.00000 -0.00016 -0.00016 2.72049 R14 2.73585 0.00003 0.00000 0.00003 0.00003 2.73588 R15 2.67542 0.00002 0.00000 0.00007 0.00007 2.67549 R16 2.67651 0.00001 0.00000 0.00008 0.00008 2.67659 R17 2.60601 -0.00001 0.00000 -0.00004 -0.00004 2.60598 R18 2.04218 -0.00001 0.00000 -0.00002 -0.00002 2.04216 R19 2.64055 0.00000 0.00000 0.00001 0.00001 2.64056 R20 2.04549 -0.00000 0.00000 -0.00000 -0.00000 2.04549 R21 2.63078 0.00000 0.00000 0.00002 0.00002 2.63080 R22 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 R23 2.61442 -0.00001 0.00000 -0.00004 -0.00004 2.61439 R24 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R25 2.04226 0.00000 0.00000 0.00001 0.00001 2.04227 R26 2.66836 -0.00000 0.00000 -0.00002 -0.00002 2.66834 R27 2.66909 -0.00000 0.00000 0.00001 0.00001 2.66910 R28 2.61249 0.00000 0.00000 -0.00001 -0.00001 2.61248 R29 2.04520 -0.00001 0.00000 -0.00003 -0.00003 2.04518 R30 2.63684 0.00000 0.00000 0.00001 0.00001 2.63686 R31 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R32 2.63224 -0.00001 0.00000 -0.00002 -0.00002 2.63222 R33 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R34 2.61512 0.00001 0.00000 0.00002 0.00002 2.61514 R35 2.04568 0.00000 0.00000 -0.00000 -0.00000 2.04568 R36 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 A1 1.92824 0.00000 0.00000 -0.00004 -0.00004 1.92820 A2 1.90438 -0.00001 0.00000 -0.00027 -0.00027 1.90411 A3 1.93089 0.00001 0.00000 0.00030 0.00030 1.93119 A4 1.90873 -0.00000 0.00000 -0.00027 -0.00027 1.90846 A5 1.92667 -0.00000 0.00000 0.00014 0.00014 1.92681 A6 1.86360 0.00001 0.00000 0.00013 0.00013 1.86373 A7 2.06921 -0.00001 0.00000 -0.00016 -0.00016 2.06905 A8 2.14140 -0.00001 0.00000 -0.00002 -0.00002 2.14138 A9 2.07244 0.00002 0.00000 0.00018 0.00018 2.07262 A10 1.92798 0.00003 0.00000 0.00017 0.00017 1.92815 A11 1.86647 -0.00000 0.00000 0.00019 0.00019 1.86665 A12 1.93435 -0.00002 0.00000 -0.00029 -0.00029 1.93406 A13 1.95711 -0.00001 0.00000 0.00008 0.00008 1.95719 A14 1.92897 -0.00001 0.00000 -0.00017 -0.00017 1.92880 A15 1.84677 0.00001 0.00000 0.00003 0.00003 1.84681 A16 2.01291 0.00008 0.00000 0.00046 0.00046 2.01337 A17 1.90057 -0.00003 0.00000 -0.00021 -0.00021 1.90035 A18 1.92070 -0.00003 0.00000 -0.00008 -0.00008 1.92062 A19 1.86627 -0.00002 0.00000 -0.00018 -0.00018 1.86609 A20 1.91651 -0.00002 0.00000 -0.00002 -0.00002 1.91649 A21 1.83792 0.00001 0.00000 -0.00002 -0.00002 1.83790 A22 2.08920 -0.00002 0.00000 -0.00001 -0.00001 2.08920 A23 2.08049 0.00006 0.00000 0.00015 0.00015 2.08064 A24 2.10194 -0.00004 0.00000 -0.00006 -0.00006 2.10188 A25 2.12212 0.00002 0.00000 0.00009 0.00009 2.12221 A26 2.09757 -0.00001 0.00000 -0.00004 -0.00004 2.09752 A27 2.06236 -0.00001 0.00000 -0.00005 -0.00005 2.06231 A28 2.10644 0.00000 0.00000 0.00002 0.00002 2.10646 A29 2.09312 -0.00001 0.00000 -0.00008 -0.00008 2.09304 A30 2.08127 0.00000 0.00000 0.00005 0.00005 2.08132 A31 2.09607 0.00000 0.00000 0.00001 0.00001 2.09608 A32 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A33 2.09421 -0.00000 0.00000 -0.00001 -0.00001 2.09420 A34 2.10018 0.00000 0.00000 0.00001 0.00001 2.10020 A35 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A36 2.09248 -0.00000 0.00000 -0.00001 -0.00001 2.09246 A37 2.09388 -0.00000 0.00000 -0.00001 -0.00001 2.09387 A38 2.09753 -0.00000 0.00000 -0.00001 -0.00001 2.09753 A39 2.09173 0.00000 0.00000 0.00002 0.00002 2.09175 A40 2.10693 0.00000 0.00000 0.00003 0.00003 2.10696 A41 2.08870 -0.00000 0.00000 -0.00003 -0.00003 2.08867 A42 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A43 2.11899 0.00005 0.00000 0.00014 0.00014 2.11913 A44 2.09665 -0.00004 0.00000 -0.00013 -0.00013 2.09652 A45 2.06727 -0.00001 0.00000 -0.00000 -0.00000 2.06727 A46 2.10428 0.00000 0.00000 -0.00001 -0.00001 2.10427 A47 2.09943 0.00000 0.00000 0.00001 0.00001 2.09944 A48 2.07773 -0.00001 0.00000 0.00000 0.00000 2.07773 A49 2.09558 0.00001 0.00000 0.00002 0.00002 2.09560 A50 2.09210 -0.00000 0.00000 -0.00001 -0.00001 2.09209 A51 2.09549 -0.00000 0.00000 -0.00001 -0.00001 2.09548 A52 2.09873 -0.00000 0.00000 -0.00001 -0.00001 2.09873 A53 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A54 2.09327 0.00000 0.00000 0.00001 0.00001 2.09328 A55 2.09501 -0.00000 0.00000 -0.00001 -0.00001 2.09500 A56 2.09687 0.00000 0.00000 0.00002 0.00002 2.09689 A57 2.09129 0.00000 0.00000 -0.00001 -0.00001 2.09128 A58 2.10474 0.00001 0.00000 0.00001 0.00001 2.10475 A59 2.08285 -0.00000 0.00000 0.00002 0.00002 2.08287 A60 2.09356 -0.00001 0.00000 -0.00003 -0.00003 2.09353 D1 2.96365 0.00000 0.00000 -0.00208 -0.00208 2.96157 D2 -0.16037 0.00000 0.00000 -0.00233 -0.00233 -0.16270 D3 -1.22053 -0.00001 0.00000 -0.00261 -0.00261 -1.22314 D4 1.93863 -0.00001 0.00000 -0.00287 -0.00287 1.93577 D5 0.82476 -0.00000 0.00000 -0.00243 -0.00243 0.82232 D6 -2.29926 -0.00000 0.00000 -0.00269 -0.00269 -2.30195 D7 2.86465 0.00000 0.00000 0.00072 0.00072 2.86537 D8 -1.28432 0.00000 0.00000 0.00103 0.00103 -1.28329 D9 0.72064 0.00000 0.00000 0.00102 0.00102 0.72167 D10 -0.29381 0.00000 0.00000 0.00096 0.00096 -0.29285 D11 1.84040 0.00000 0.00000 0.00127 0.00127 1.84168 D12 -2.43782 0.00000 0.00000 0.00127 0.00127 -2.43655 D13 0.81492 0.00000 0.00000 -0.00006 -0.00006 0.81486 D14 2.91224 0.00001 0.00000 -0.00014 -0.00014 2.91210 D15 -1.36462 -0.00000 0.00000 -0.00033 -0.00033 -1.36495 D16 -1.26516 -0.00000 0.00000 -0.00046 -0.00046 -1.26562 D17 0.83216 0.00000 0.00000 -0.00054 -0.00054 0.83162 D18 2.83849 -0.00001 0.00000 -0.00073 -0.00073 2.83776 D19 2.96206 -0.00000 0.00000 -0.00044 -0.00044 2.96163 D20 -1.22380 0.00000 0.00000 -0.00052 -0.00052 -1.22432 D21 0.78253 -0.00001 0.00000 -0.00071 -0.00071 0.78182 D22 -2.31351 -0.00000 0.00000 -0.00004 -0.00004 -2.31355 D23 0.99008 -0.00001 0.00000 -0.00062 -0.00062 0.98946 D24 1.85368 -0.00000 0.00000 0.00007 0.00007 1.85375 D25 -1.12591 -0.00001 0.00000 -0.00051 -0.00051 -1.12642 D26 -0.13180 0.00000 0.00000 0.00020 0.00020 -0.13160 D27 -3.11139 0.00000 0.00000 -0.00038 -0.00038 -3.11177 D28 0.58041 -0.00001 0.00000 -0.00038 -0.00038 0.58003 D29 -2.50904 -0.00001 0.00000 -0.00035 -0.00035 -2.50940 D30 -2.72520 0.00000 0.00000 0.00022 0.00022 -2.72499 D31 0.46853 0.00000 0.00000 0.00025 0.00025 0.46878 D32 0.51016 0.00001 0.00000 0.00054 0.00054 0.51070 D33 -2.60598 0.00001 0.00000 0.00065 0.00065 -2.60533 D34 -2.46822 0.00000 0.00000 -0.00005 -0.00005 -2.46827 D35 0.69882 0.00000 0.00000 0.00006 0.00006 0.69889 D36 -3.11239 0.00000 0.00000 0.00015 0.00015 -3.11224 D37 0.10348 0.00001 0.00000 0.00037 0.00037 0.10385 D38 -0.02192 0.00000 0.00000 0.00012 0.00012 -0.02180 D39 -3.08923 0.00000 0.00000 0.00034 0.00034 -3.08890 D40 3.08594 -0.00000 0.00000 -0.00004 -0.00004 3.08590 D41 0.01189 -0.00000 0.00000 0.00001 0.00001 0.01189 D42 -0.00527 -0.00000 0.00000 -0.00001 -0.00001 -0.00529 D43 -3.07933 -0.00000 0.00000 0.00003 0.00003 -3.07929 D44 0.03080 -0.00000 0.00000 -0.00013 -0.00013 0.03067 D45 -3.10504 -0.00000 0.00000 -0.00010 -0.00010 -3.10514 D46 3.09862 -0.00001 0.00000 -0.00035 -0.00035 3.09826 D47 -0.03723 -0.00000 0.00000 -0.00032 -0.00032 -0.03755 D48 -0.01242 0.00000 0.00000 0.00004 0.00004 -0.01239 D49 3.12458 0.00000 0.00000 0.00007 0.00007 3.12465 D50 3.12342 0.00000 0.00000 0.00000 0.00000 3.12342 D51 -0.02277 0.00000 0.00000 0.00003 0.00003 -0.02274 D52 -0.01469 0.00000 0.00000 0.00007 0.00007 -0.01462 D53 3.11736 0.00000 0.00000 0.00008 0.00008 3.11744 D54 3.13149 0.00000 0.00000 0.00004 0.00004 3.13153 D55 -0.01964 0.00000 0.00000 0.00005 0.00005 -0.01959 D56 0.02336 -0.00000 0.00000 -0.00008 -0.00008 0.02328 D57 3.09753 -0.00000 0.00000 -0.00013 -0.00013 3.09740 D58 -3.10873 -0.00000 0.00000 -0.00009 -0.00009 -3.10882 D59 -0.03456 -0.00000 0.00000 -0.00013 -0.00013 -0.03469 D60 3.13429 0.00000 0.00000 0.00015 0.00015 3.13444 D61 0.05675 0.00000 0.00000 0.00018 0.00018 0.05692 D62 -0.03233 0.00000 0.00000 0.00004 0.00004 -0.03230 D63 -3.10988 0.00000 0.00000 0.00007 0.00007 -3.10981 D64 3.11798 -0.00000 0.00000 -0.00023 -0.00023 3.11775 D65 0.04491 -0.00000 0.00000 -0.00023 -0.00023 0.04468 D66 0.00109 -0.00000 0.00000 -0.00013 -0.00013 0.00096 D67 -3.07198 -0.00000 0.00000 -0.00013 -0.00013 -3.07210 D68 0.03835 0.00000 0.00000 0.00006 0.00006 0.03841 D69 -3.09989 0.00000 0.00000 0.00005 0.00005 -3.09984 D70 3.11669 -0.00000 0.00000 0.00003 0.00003 3.11671 D71 -0.02156 -0.00000 0.00000 0.00002 0.00002 -0.02153 D72 -0.01288 -0.00000 0.00000 -0.00006 -0.00006 -0.01295 D73 3.12428 0.00000 0.00000 -0.00003 -0.00003 3.12425 D74 3.12535 -0.00000 0.00000 -0.00006 -0.00006 3.12530 D75 -0.02067 0.00000 0.00000 -0.00002 -0.00002 -0.02069 D76 -0.01831 -0.00000 0.00000 -0.00003 -0.00003 -0.01833 D77 3.11706 0.00000 0.00000 0.00002 0.00002 3.11708 D78 3.12772 -0.00000 0.00000 -0.00006 -0.00006 3.12766 D79 -0.02010 -0.00000 0.00000 -0.00002 -0.00002 -0.02011 D80 0.02395 0.00000 0.00000 0.00012 0.00012 0.02407 D81 3.09660 0.00000 0.00000 0.00012 0.00012 3.09672 D82 -3.11144 0.00000 0.00000 0.00008 0.00008 -3.11136 D83 -0.03879 0.00000 0.00000 0.00008 0.00008 -0.03871 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006980 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-1.030765D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5013 -DE/DX = 0.0 ! ! R2 R(1,33) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,34) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,35) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5192 -DE/DX = 0.0 ! ! R6 R(2,32) 1.2156 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5358 -DE/DX = 0.0 ! ! R8 R(3,30) 1.0946 -DE/DX = 0.0 ! ! R9 R(3,31) 1.0925 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5013 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0972 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0877 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4396 -DE/DX = 0.0 ! ! R14 R(5,17) 1.4478 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4158 -DE/DX = 0.0 ! ! R16 R(6,11) 1.4164 -DE/DX = 0.0 ! ! R17 R(7,8) 1.379 -DE/DX = 0.0 ! ! R18 R(7,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3973 -DE/DX = 0.0 ! ! R20 R(8,15) 1.0824 -DE/DX = 0.0 ! ! R21 R(9,10) 1.3922 -DE/DX = 0.0 ! ! R22 R(9,14) 1.0832 -DE/DX = 0.0 ! ! R23 R(10,11) 1.3835 -DE/DX = 0.0 ! ! R24 R(10,13) 1.0824 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R26 R(17,18) 1.412 -DE/DX = 0.0 ! ! R27 R(17,22) 1.4124 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3825 -DE/DX = 0.0 ! ! R29 R(18,27) 1.0823 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3954 -DE/DX = 0.0 ! ! R31 R(19,26) 1.0826 -DE/DX = 0.0 ! ! R32 R(20,21) 1.3929 -DE/DX = 0.0 ! ! R33 R(20,25) 1.0831 -DE/DX = 0.0 ! ! R34 R(21,22) 1.3839 -DE/DX = 0.0 ! ! R35 R(21,24) 1.0825 -DE/DX = 0.0 ! ! R36 R(22,23) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,33) 110.4776 -DE/DX = 0.0 ! ! A2 A(2,1,34) 109.0976 -DE/DX = 0.0 ! ! A3 A(2,1,35) 110.6492 -DE/DX = 0.0 ! ! A4 A(33,1,34) 109.3469 -DE/DX = 0.0 ! ! A5 A(33,1,35) 110.3982 -DE/DX = 0.0 ! ! A6 A(34,1,35) 106.7841 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5481 -DE/DX = 0.0 ! ! A8 A(1,2,32) 122.6921 -DE/DX = 0.0 ! ! A9 A(3,2,32) 118.7525 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.4749 -DE/DX = 0.0 ! ! A11 A(2,3,30) 106.9513 -DE/DX = 0.0 ! ! A12 A(2,3,31) 110.8133 -DE/DX = 0.0 ! ! A13 A(4,3,30) 112.1385 -DE/DX = 0.0 ! ! A14 A(4,3,31) 110.5119 -DE/DX = 0.0 ! ! A15 A(30,3,31) 105.8143 -DE/DX = 0.0 ! ! A16 A(3,4,5) 115.3576 -DE/DX = 0.0001 ! ! A17 A(3,4,28) 108.8821 -DE/DX = 0.0 ! ! A18 A(3,4,29) 110.0436 -DE/DX = 0.0 ! ! A19 A(5,4,28) 106.9191 -DE/DX = 0.0 ! ! A20 A(5,4,29) 109.8067 -DE/DX = 0.0 ! ! A21 A(28,4,29) 105.3041 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.7021 -DE/DX = 0.0 ! ! A23 A(4,5,17) 119.2119 -DE/DX = 0.0001 ! ! A24 A(6,5,17) 120.4288 -DE/DX = 0.0 ! ! A25 A(5,6,7) 121.5938 -DE/DX = 0.0 ! ! A26 A(5,6,11) 120.1792 -DE/DX = 0.0 ! ! A27 A(7,6,11) 118.1619 -DE/DX = 0.0 ! ! A28 A(6,7,8) 120.6912 -DE/DX = 0.0 ! ! A29 A(6,7,16) 119.9224 -DE/DX = 0.0 ! ! A30 A(8,7,16) 119.2506 -DE/DX = 0.0 ! ! A31 A(7,8,9) 120.0964 -DE/DX = 0.0 ! ! A32 A(7,8,15) 119.9138 -DE/DX = 0.0 ! ! A33 A(9,8,15) 119.989 -DE/DX = 0.0 ! ! A34 A(8,9,10) 120.3324 -DE/DX = 0.0 ! ! A35 A(8,9,14) 119.7778 -DE/DX = 0.0 ! ! A36 A(10,9,14) 119.8893 -DE/DX = 0.0 ! ! A37 A(9,10,11) 119.9698 -DE/DX = 0.0 ! ! A38 A(9,10,13) 120.1794 -DE/DX = 0.0 ! ! A39 A(11,10,13) 119.8486 -DE/DX = 0.0 ! ! A40 A(6,11,10) 120.7197 -DE/DX = 0.0 ! ! A41 A(6,11,12) 119.6722 -DE/DX = 0.0 ! ! A42 A(10,11,12) 119.4958 -DE/DX = 0.0 ! ! A43 A(5,17,18) 121.4171 -DE/DX = 0.0 ! ! A44 A(5,17,22) 120.1215 -DE/DX = 0.0 ! ! A45 A(18,17,22) 118.4456 -DE/DX = 0.0 ! ! A46 A(17,18,19) 120.5659 -DE/DX = 0.0 ! ! A47 A(17,18,27) 120.2888 -DE/DX = 0.0 ! ! A48 A(19,18,27) 119.0452 -DE/DX = 0.0 ! ! A49 A(18,19,20) 120.0692 -DE/DX = 0.0 ! ! A50 A(18,19,26) 119.8681 -DE/DX = 0.0 ! ! A51 A(20,19,26) 120.0623 -DE/DX = 0.0 ! ! A52 A(19,20,21) 120.2481 -DE/DX = 0.0 ! ! A53 A(19,20,25) 119.8152 -DE/DX = 0.0 ! ! A54 A(21,20,25) 119.9363 -DE/DX = 0.0 ! ! A55 A(20,21,22) 120.0347 -DE/DX = 0.0 ! ! A56 A(20,21,24) 120.1427 -DE/DX = 0.0 ! ! A57 A(22,21,24) 119.8217 -DE/DX = 0.0 ! ! A58 A(17,22,21) 120.5931 -DE/DX = 0.0 ! ! A59 A(17,22,23) 119.3397 -DE/DX = 0.0 ! ! A60 A(21,22,23) 119.9507 -DE/DX = 0.0 ! ! D1 D(33,1,2,3) 169.6856 -DE/DX = 0.0 ! ! D2 D(33,1,2,32) -9.3222 -DE/DX = 0.0 ! ! D3 D(34,1,2,3) -70.0808 -DE/DX = 0.0 ! ! D4 D(34,1,2,32) 110.9114 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 47.1157 -DE/DX = 0.0 ! ! D6 D(35,1,2,32) -131.8921 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 164.1736 -DE/DX = 0.0 ! ! D8 D(1,2,3,30) -73.5273 -DE/DX = 0.0 ! ! D9 D(1,2,3,31) 41.3484 -DE/DX = 0.0 ! ! D10 D(32,2,3,4) -16.7788 -DE/DX = 0.0 ! ! D11 D(32,2,3,30) 105.5202 -DE/DX = 0.0 ! ! D12 D(32,2,3,31) -139.604 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 46.6879 -DE/DX = 0.0 ! ! D14 D(2,3,4,28) 166.851 -DE/DX = 0.0 ! ! D15 D(2,3,4,29) -78.2057 -DE/DX = 0.0 ! ! D16 D(30,3,4,5) -72.5146 -DE/DX = 0.0 ! ! D17 D(30,3,4,28) 47.6485 -DE/DX = 0.0 ! ! D18 D(30,3,4,29) 162.5917 -DE/DX = 0.0 ! ! D19 D(31,3,4,5) 169.6887 -DE/DX = 0.0 ! ! D20 D(31,3,4,28) -70.1482 -DE/DX = 0.0 ! ! D21 D(31,3,4,29) 44.7951 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -132.5568 -DE/DX = 0.0 ! ! D23 D(3,4,5,17) 56.6921 -DE/DX = 0.0 ! ! D24 D(28,4,5,6) 106.212 -DE/DX = 0.0 ! ! D25 D(28,4,5,17) -64.539 -DE/DX = 0.0 ! ! D26 D(29,4,5,6) -7.5403 -DE/DX = 0.0 ! ! D27 D(29,4,5,17) -178.2914 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 33.233 -DE/DX = 0.0 ! ! D29 D(4,5,6,11) -143.7778 -DE/DX = 0.0 ! ! D30 D(17,5,6,7) -156.1302 -DE/DX = 0.0 ! ! D31 D(17,5,6,11) 26.8589 -DE/DX = 0.0 ! ! D32 D(4,5,17,18) 29.261 -DE/DX = 0.0 ! ! D33 D(4,5,17,22) -149.2745 -DE/DX = 0.0 ! ! D34 D(6,5,17,18) -141.4213 -DE/DX = 0.0 ! ! D35 D(6,5,17,22) 40.0432 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -178.3181 -DE/DX = 0.0 ! ! D37 D(5,6,7,16) 5.9502 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -1.249 -DE/DX = 0.0 ! ! D39 D(11,6,7,16) -176.9807 -DE/DX = 0.0 ! ! D40 D(5,6,11,10) 176.8092 -DE/DX = 0.0 ! ! D41 D(5,6,11,12) 0.6815 -DE/DX = 0.0 ! ! D42 D(7,6,11,10) -0.3029 -DE/DX = 0.0 ! ! D43 D(7,6,11,12) -176.4306 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 1.7573 -DE/DX = 0.0 ! ! D45 D(6,7,8,15) -177.9113 -DE/DX = 0.0 ! ! D46 D(16,7,8,9) 177.5172 -DE/DX = 0.0 ! ! D47 D(16,7,8,15) -2.1513 -DE/DX = 0.0 ! ! D48 D(7,8,9,10) -0.7098 -DE/DX = 0.0 ! ! D49 D(7,8,9,14) 179.0291 -DE/DX = 0.0 ! ! D50 D(15,8,9,10) 178.9585 -DE/DX = 0.0 ! ! D51 D(15,8,9,14) -1.3026 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) -0.8379 -DE/DX = 0.0 ! ! D53 D(8,9,10,13) 178.6161 -DE/DX = 0.0 ! ! D54 D(14,9,10,11) 179.4236 -DE/DX = 0.0 ! ! D55 D(14,9,10,13) -1.1225 -DE/DX = 0.0 ! ! D56 D(9,10,11,6) 1.3336 -DE/DX = 0.0 ! ! D57 D(9,10,11,12) 177.4681 -DE/DX = 0.0 ! ! D58 D(13,10,11,6) -178.1221 -DE/DX = 0.0 ! ! D59 D(13,10,11,12) -1.9876 -DE/DX = 0.0 ! ! D60 D(5,17,18,19) 179.5903 -DE/DX = 0.0 ! ! D61 D(5,17,18,27) 3.2615 -DE/DX = 0.0 ! ! D62 D(22,17,18,19) -1.8504 -DE/DX = 0.0 ! ! D63 D(22,17,18,27) -178.1792 -DE/DX = 0.0 ! ! D64 D(5,17,22,21) 178.6338 -DE/DX = 0.0 ! ! D65 D(5,17,22,23) 2.56 -DE/DX = 0.0 ! ! D66 D(18,17,22,21) 0.0553 -DE/DX = 0.0 ! ! D67 D(18,17,22,23) -176.0186 -DE/DX = 0.0 ! ! D68 D(17,18,19,20) 2.2007 -DE/DX = 0.0 ! ! D69 D(17,18,19,26) -177.6078 -DE/DX = 0.0 ! ! D70 D(27,18,19,20) 178.5746 -DE/DX = 0.0 ! ! D71 D(27,18,19,26) -1.2339 -DE/DX = 0.0 ! ! D72 D(18,19,20,21) -0.7418 -DE/DX = 0.0 ! ! D73 D(18,19,20,25) 179.0064 -DE/DX = 0.0 ! ! D74 D(26,19,20,21) 179.0663 -DE/DX = 0.0 ! ! D75 D(26,19,20,25) -1.1856 -DE/DX = 0.0 ! ! D76 D(19,20,21,22) -1.0505 -DE/DX = 0.0 ! ! D77 D(19,20,21,24) 178.5953 -DE/DX = 0.0 ! ! D78 D(25,20,21,22) 179.2017 -DE/DX = 0.0 ! ! D79 D(25,20,21,24) -1.1525 -DE/DX = 0.0 ! ! D80 D(20,21,22,17) 1.3791 -DE/DX = 0.0 ! ! D81 D(20,21,22,23) 177.4291 -DE/DX = 0.0 ! ! D82 D(24,21,22,17) -178.2678 -DE/DX = 0.0 ! ! D83 D(24,21,22,23) -2.2179 -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 0.829614D+00 0.210867D+01 0.703376D+01 x -0.568561D-01 -0.144514D+00 -0.482046D+00 y 0.663519D+00 0.168650D+01 0.562554D+01 z -0.494741D+00 -0.125751D+01 -0.419459D+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 0.219749D+03 0.325634D+02 0.362317D+02 aniso 0.126382D+03 0.187279D+02 0.208376D+02 xx 0.259069D+03 0.383900D+02 0.427147D+02 yx -0.175812D+01 -0.260526D+00 -0.289875D+00 yy 0.146751D+03 0.217463D+02 0.241960D+02 zx -0.348072D+02 -0.515789D+01 -0.573892D+01 zy -0.102514D+02 -0.151910D+01 -0.169022D+01 zz 0.253426D+03 0.375538D+02 0.417843D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.74230688 0.11514731 -3.04159566 6 1.35381189 -2.60619197 -3.55953124 6 2.12181875 -4.28291406 -1.35953916 6 1.94186399 -7.08181010 -2.10576262 6 3.09471327 -7.74656877 -4.61142629 6 1.70108647 -9.28371130 -6.37122720 6 -0.96508497 -9.14660040 -6.54618581 6 -2.27030312 -10.68172732 -8.19879093 6 -0.97187478 -12.44520532 -9.67416538 6 1.64594528 -12.64614389 -9.50791202 6 2.97713734 -11.07221906 -7.89983776 1 4.99987288 -11.29235346 -7.72402359 1 2.64286029 -14.04259837 -10.62148314 1 -2.00995214 -13.66673577 -10.94719941 1 -4.30240991 -10.51241125 -8.35968916 1 -1.98552576 -7.74012383 -5.47332007 6 5.72738309 -7.15848846 -5.06758765 6 7.50098769 -7.08375033 -3.07538625 6 10.01046443 -6.53442979 -3.55065705 6 10.79640965 -5.96247028 -6.00180034 6 9.06564806 -5.97013042 -7.98500100 6 6.56399417 -6.58625564 -7.53673313 1 5.20634094 -6.51495962 -9.06266567 1 9.67022776 -5.48405171 -9.87789058 1 12.75860947 -5.50349447 -6.36031804 1 11.36573354 -6.55464694 -2.01834832 1 6.93362184 -7.56610013 -1.17057812 1 2.91323530 -8.22260469 -0.67253784 1 -0.01783820 -7.70011149 -2.05467026 1 4.04639412 -3.73948403 -0.83071322 1 0.95328196 -3.89941612 0.29862235 8 1.29184736 -3.51200873 -5.66975874 1 0.55905785 1.15869761 -4.80254712 1 -1.03760810 0.22168622 -1.99281577 1 2.19141027 0.97165876 -1.84507113 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.829614D+00 0.210867D+01 0.703376D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.829614D+00 0.210867D+01 0.703376D+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 0.219749D+03 0.325634D+02 0.362317D+02 aniso 0.126382D+03 0.187279D+02 0.208376D+02 xx 0.263595D+03 0.390607D+02 0.434609D+02 yx 0.305896D+02 0.453292D+01 0.504355D+01 yy 0.203309D+03 0.301272D+02 0.335211D+02 zx 0.165917D+02 0.245863D+01 0.273559D+01 zy 0.513926D+02 0.761560D+01 0.847350D+01 zz 0.192343D+03 0.285022D+02 0.317130D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C17H17O1(1+)\ESSELMAN\1 6-Apr-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C17H17O(+1)\\1,1\C,0.4998711531,-1.3103296488,0.884 1991315\C,0.8907434584,-0.6553998852,2.1772276141\C,1.2466397827,0.821 4048706,2.1647530097\C,1.2296102124,1.3899310132,3.5913513629\C,1.9408 263925,0.5612180512,4.6216156139\C,1.2972716396,0.27857037,5.878075425 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EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 8 hours 39 minutes 23.9 seconds. Elapsed time: 0 days 0 hours 32 minutes 36.5 seconds. File lengths (MBytes): RWF= 1004 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 16 01:12:47 2026.