Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/379818/Gau-2669021.inp" -scrdir="/scratch/webmo-1704971/379818/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2669022. 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; ----------------------------------- C17H16O 5,5-diphenylpent-4-en-2-one ----------------------------------- Symbolic Z-matrix: Charge = 0 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 3 B28 2 A27 1 D26 0 H 3 B29 2 A28 1 D27 0 O 2 B30 1 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.51349 B2 1.53418 B3 1.49956 B4 1.35661 B5 1.54206 B6 1.41651 B7 1.38504 B8 1.38963 B9 1.38166 B10 1.39452 B11 1.06907 B12 1.084 B13 1.08317 B14 1.08384 B15 1.07755 B16 1.51777 B17 1.4136 B18 1.38771 B19 1.38703 B20 1.38466 B21 1.39125 B22 1.0685 B23 1.08392 B24 1.08316 B25 1.08405 B26 1.06878 B27 1.07425 B28 1.09727 B29 1.09694 B30 1.20907 B31 1.08801 B32 1.0945 B33 1.09295 A1 115.54276 A2 112.66878 A3 136.44466 A4 113.75394 A5 120.39498 A6 123.47712 A7 121.0327 A8 117.47334 A9 121.10577 A10 114.34566 A11 120.41674 A12 121.2063 A13 118.63619 A14 121.73647 A15 121.55506 A16 120.27766 A17 123.62128 A18 120.8592 A19 117.54487 A20 121.19085 A21 114.71285 A22 120.28491 A23 121.23148 A24 118.81874 A25 120.90062 A26 107.12898 A27 106.07597 A28 106.31938 A29 121.62908 A30 109.90854 A31 110.31213 A32 110.30178 D1 -179.64813 D2 -179.17356 D3 179.43447 D4 -1.40459 D5 179.92298 D6 0.62127 D7 -0.52928 D8 -0.14412 D9 -177.85986 D10 -179.6502 D11 179.60591 D12 -179.62878 D13 179.65583 D14 -0.68034 D15 -0.682 D16 -179.61644 D17 0.40456 D18 -0.51986 D19 -0.01865 D20 -178.0071 D21 -179.53954 D22 179.72064 D23 -179.68135 D24 -179.90395 D25 0.96812 D26 -55.68451 D27 56.02138 D28 -179.80742 D29 179.96275 D30 -59.02097 D31 58.91924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5135 estimate D2E/DX2 ! ! R2 R(1,32) 1.088 estimate D2E/DX2 ! ! R3 R(1,33) 1.0945 estimate D2E/DX2 ! ! R4 R(1,34) 1.0929 estimate D2E/DX2 ! ! R5 R(2,3) 1.5342 estimate D2E/DX2 ! ! R6 R(2,31) 1.2091 estimate D2E/DX2 ! ! R7 R(3,4) 1.4996 estimate D2E/DX2 ! ! R8 R(3,29) 1.0973 estimate D2E/DX2 ! ! R9 R(3,30) 1.0969 estimate D2E/DX2 ! ! R10 R(4,5) 1.3566 estimate D2E/DX2 ! ! R11 R(4,28) 1.0742 estimate D2E/DX2 ! ! R12 R(5,6) 1.5421 estimate D2E/DX2 ! ! R13 R(5,17) 1.5178 estimate D2E/DX2 ! ! R14 R(6,7) 1.4165 estimate D2E/DX2 ! ! R15 R(6,11) 1.4055 estimate D2E/DX2 ! ! R16 R(7,8) 1.385 estimate D2E/DX2 ! ! R17 R(7,16) 1.0776 estimate D2E/DX2 ! ! R18 R(8,9) 1.3896 estimate D2E/DX2 ! ! R19 R(8,15) 1.0838 estimate D2E/DX2 ! ! R20 R(9,10) 1.3817 estimate D2E/DX2 ! ! R21 R(9,14) 1.0832 estimate D2E/DX2 ! ! R22 R(10,11) 1.3945 estimate D2E/DX2 ! ! R23 R(10,13) 1.084 estimate D2E/DX2 ! ! R24 R(11,12) 1.0691 estimate D2E/DX2 ! ! R25 R(17,18) 1.4136 estimate D2E/DX2 ! ! R26 R(17,22) 1.4091 estimate D2E/DX2 ! ! R27 R(18,19) 1.3877 estimate D2E/DX2 ! ! R28 R(18,27) 1.0688 estimate D2E/DX2 ! ! R29 R(19,20) 1.387 estimate D2E/DX2 ! ! R30 R(19,26) 1.0841 estimate D2E/DX2 ! ! R31 R(20,21) 1.3847 estimate D2E/DX2 ! ! R32 R(20,25) 1.0832 estimate D2E/DX2 ! ! R33 R(21,22) 1.3912 estimate D2E/DX2 ! ! R34 R(21,24) 1.0839 estimate D2E/DX2 ! ! R35 R(22,23) 1.0685 estimate D2E/DX2 ! ! A1 A(2,1,32) 109.9085 estimate D2E/DX2 ! ! A2 A(2,1,33) 110.3121 estimate D2E/DX2 ! ! A3 A(2,1,34) 110.3018 estimate D2E/DX2 ! ! A4 A(32,1,33) 109.6427 estimate D2E/DX2 ! ! A5 A(32,1,34) 109.6699 estimate D2E/DX2 ! ! A6 A(33,1,34) 106.9581 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.5428 estimate D2E/DX2 ! ! A8 A(1,2,31) 121.6291 estimate D2E/DX2 ! ! A9 A(3,2,31) 122.8279 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6688 estimate D2E/DX2 ! ! A11 A(2,3,29) 106.076 estimate D2E/DX2 ! ! A12 A(2,3,30) 106.3194 estimate D2E/DX2 ! ! A13 A(4,3,29) 112.8691 estimate D2E/DX2 ! ! A14 A(4,3,30) 113.0252 estimate D2E/DX2 ! ! A15 A(29,3,30) 105.2631 estimate D2E/DX2 ! ! A16 A(3,4,5) 136.4447 estimate D2E/DX2 ! ! A17 A(3,4,28) 107.129 estimate D2E/DX2 ! ! A18 A(5,4,28) 116.4262 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.7539 estimate D2E/DX2 ! ! A20 A(4,5,17) 121.5551 estimate D2E/DX2 ! ! A21 A(6,5,17) 124.6909 estimate D2E/DX2 ! ! A22 A(5,6,7) 120.395 estimate D2E/DX2 ! ! A23 A(5,6,11) 126.1382 estimate D2E/DX2 ! ! A24 A(7,6,11) 113.4668 estimate D2E/DX2 ! ! A25 A(6,7,8) 123.4771 estimate D2E/DX2 ! ! A26 A(6,7,16) 121.7365 estimate D2E/DX2 ! ! A27 A(8,7,16) 114.7857 estimate D2E/DX2 ! ! A28 A(7,8,9) 121.0327 estimate D2E/DX2 ! ! A29 A(7,8,15) 118.6362 estimate D2E/DX2 ! ! A30 A(9,8,15) 120.3306 estimate D2E/DX2 ! ! A31 A(8,9,10) 117.4733 estimate D2E/DX2 ! ! A32 A(8,9,14) 121.2063 estimate D2E/DX2 ! ! A33 A(10,9,14) 121.3202 estimate D2E/DX2 ! ! A34 A(9,10,11) 121.1058 estimate D2E/DX2 ! ! A35 A(9,10,13) 120.4167 estimate D2E/DX2 ! ! A36 A(11,10,13) 118.4757 estimate D2E/DX2 ! ! A37 A(6,11,10) 123.4378 estimate D2E/DX2 ! ! A38 A(6,11,12) 122.2023 estimate D2E/DX2 ! ! A39 A(10,11,12) 114.3457 estimate D2E/DX2 ! ! A40 A(5,17,18) 120.2777 estimate D2E/DX2 ! ! A41 A(5,17,22) 126.2393 estimate D2E/DX2 ! ! A42 A(18,17,22) 113.4828 estimate D2E/DX2 ! ! A43 A(17,18,19) 123.6213 estimate D2E/DX2 ! ! A44 A(17,18,27) 120.9006 estimate D2E/DX2 ! ! A45 A(19,18,27) 115.4779 estimate D2E/DX2 ! ! A46 A(18,19,20) 120.8592 estimate D2E/DX2 ! ! A47 A(18,19,26) 118.8187 estimate D2E/DX2 ! ! A48 A(20,19,26) 120.322 estimate D2E/DX2 ! ! A49 A(19,20,21) 117.5449 estimate D2E/DX2 ! ! A50 A(19,20,25) 121.2315 estimate D2E/DX2 ! ! A51 A(21,20,25) 121.2232 estimate D2E/DX2 ! ! A52 A(20,21,22) 121.1909 estimate D2E/DX2 ! ! A53 A(20,21,24) 120.2849 estimate D2E/DX2 ! ! A54 A(22,21,24) 118.5226 estimate D2E/DX2 ! ! A55 A(17,22,21) 123.2949 estimate D2E/DX2 ! ! A56 A(17,22,23) 121.9797 estimate D2E/DX2 ! ! A57 A(21,22,23) 114.7128 estimate D2E/DX2 ! ! D1 D(32,1,2,3) 179.9628 estimate D2E/DX2 ! ! D2 D(32,1,2,31) 0.1553 estimate D2E/DX2 ! ! D3 D(33,1,2,3) -59.021 estimate D2E/DX2 ! ! D4 D(33,1,2,31) 121.1716 estimate D2E/DX2 ! ! D5 D(34,1,2,3) 58.9192 estimate D2E/DX2 ! ! D6 D(34,1,2,31) -120.8882 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.6481 estimate D2E/DX2 ! ! D8 D(1,2,3,29) -55.6845 estimate D2E/DX2 ! ! D9 D(1,2,3,30) 56.0214 estimate D2E/DX2 ! ! D10 D(31,2,3,4) 0.1567 estimate D2E/DX2 ! ! D11 D(31,2,3,29) 124.1204 estimate D2E/DX2 ! ! D12 D(31,2,3,30) -124.1738 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -179.1736 estimate D2E/DX2 ! ! D14 D(2,3,4,28) 0.9681 estimate D2E/DX2 ! ! D15 D(29,3,4,5) 60.7033 estimate D2E/DX2 ! ! D16 D(29,3,4,28) -119.1551 estimate D2E/DX2 ! ! D17 D(30,3,4,5) -58.6174 estimate D2E/DX2 ! ! D18 D(30,3,4,28) 121.5243 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 179.4345 estimate D2E/DX2 ! ! D20 D(3,4,5,17) -0.6803 estimate D2E/DX2 ! ! D21 D(28,4,5,6) -0.7167 estimate D2E/DX2 ! ! D22 D(28,4,5,17) 179.1685 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -1.4046 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 178.5213 estimate D2E/DX2 ! ! D25 D(17,5,6,7) 178.7144 estimate D2E/DX2 ! ! D26 D(17,5,6,11) -1.3598 estimate D2E/DX2 ! ! D27 D(4,5,17,18) -0.682 estimate D2E/DX2 ! ! D28 D(4,5,17,22) 179.4693 estimate D2E/DX2 ! ! D29 D(6,5,17,18) 179.1902 estimate D2E/DX2 ! ! D30 D(6,5,17,22) -0.6585 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 179.923 estimate D2E/DX2 ! ! D32 D(5,6,7,16) -0.4095 estimate D2E/DX2 ! ! D33 D(11,6,7,8) -0.0117 estimate D2E/DX2 ! ! D34 D(11,6,7,16) 179.6558 estimate D2E/DX2 ! ! D35 D(5,6,11,10) 179.3874 estimate D2E/DX2 ! ! D36 D(5,6,11,12) -2.067 estimate D2E/DX2 ! ! D37 D(7,6,11,10) -0.6824 estimate D2E/DX2 ! ! D38 D(7,6,11,12) 177.8633 estimate D2E/DX2 ! ! D39 D(6,7,8,9) 0.6213 estimate D2E/DX2 ! ! D40 D(6,7,8,15) -179.6288 estimate D2E/DX2 ! ! D41 D(16,7,8,9) -179.0673 estimate D2E/DX2 ! ! D42 D(16,7,8,15) 0.6826 estimate D2E/DX2 ! ! D43 D(7,8,9,10) -0.5293 estimate D2E/DX2 ! ! D44 D(7,8,9,14) 179.6059 estimate D2E/DX2 ! ! D45 D(15,8,9,10) 179.725 estimate D2E/DX2 ! ! D46 D(15,8,9,14) -0.1398 estimate D2E/DX2 ! ! D47 D(8,9,10,11) -0.1441 estimate D2E/DX2 ! ! D48 D(8,9,10,13) -179.6502 estimate D2E/DX2 ! ! D49 D(14,9,10,11) 179.7205 estimate D2E/DX2 ! ! D50 D(14,9,10,13) 0.2144 estimate D2E/DX2 ! ! D51 D(9,10,11,6) 0.7894 estimate D2E/DX2 ! ! D52 D(9,10,11,12) -177.8599 estimate D2E/DX2 ! ! D53 D(13,10,11,6) -179.6951 estimate D2E/DX2 ! ! D54 D(13,10,11,12) 1.6556 estimate D2E/DX2 ! ! D55 D(5,17,18,19) -179.6164 estimate D2E/DX2 ! ! D56 D(5,17,18,27) 0.2291 estimate D2E/DX2 ! ! D57 D(22,17,18,19) 0.2505 estimate D2E/DX2 ! ! D58 D(22,17,18,27) -179.904 estimate D2E/DX2 ! ! D59 D(5,17,22,21) 179.0527 estimate D2E/DX2 ! ! D60 D(5,17,22,23) -2.3068 estimate D2E/DX2 ! ! D61 D(18,17,22,21) -0.8049 estimate D2E/DX2 ! ! D62 D(18,17,22,23) 177.8357 estimate D2E/DX2 ! ! D63 D(17,18,19,20) 0.4046 estimate D2E/DX2 ! ! D64 D(17,18,19,26) -179.6813 estimate D2E/DX2 ! ! D65 D(27,18,19,20) -179.4486 estimate D2E/DX2 ! ! D66 D(27,18,19,26) 0.4655 estimate D2E/DX2 ! ! D67 D(18,19,20,21) -0.5199 estimate D2E/DX2 ! ! D68 D(18,19,20,25) 179.7206 estimate D2E/DX2 ! ! D69 D(26,19,20,21) 179.5673 estimate D2E/DX2 ! ! D70 D(26,19,20,25) -0.1922 estimate D2E/DX2 ! ! D71 D(19,20,21,22) -0.0187 estimate D2E/DX2 ! ! D72 D(19,20,21,24) -179.5395 estimate D2E/DX2 ! ! D73 D(25,20,21,22) 179.7409 estimate D2E/DX2 ! ! D74 D(25,20,21,24) 0.22 estimate D2E/DX2 ! ! D75 D(20,21,22,17) 0.7235 estimate D2E/DX2 ! ! D76 D(20,21,22,23) -178.0071 estimate D2E/DX2 ! ! D77 D(24,21,22,17) -179.7473 estimate D2E/DX2 ! ! D78 D(24,21,22,23) 1.522 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= 180 maximum allowed number of steps= 204. 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 1.513488 3 6 0 1.384237 0.000000 2.175004 4 6 0 1.309062 -0.008498 3.672655 5 6 0 2.193240 0.001626 4.701494 6 6 0 1.527706 -0.002494 6.092536 7 6 0 0.116323 0.014145 6.211824 8 6 0 -0.547769 0.010028 7.427266 9 6 0 0.153670 0.001700 8.626843 10 6 0 1.533537 -0.013611 8.558269 11 6 0 2.193759 -0.023413 7.329973 12 1 0 3.259272 -0.071350 7.402723 13 1 0 2.127967 -0.026327 9.464666 14 1 0 -0.362763 0.004835 9.578973 15 1 0 -1.631586 0.017587 7.427024 16 1 0 -0.525417 0.036503 5.346496 17 6 0 3.691772 0.012984 4.460870 18 6 0 4.202087 -0.001292 3.142677 19 6 0 5.557110 0.000041 2.843246 20 6 0 6.508706 0.007517 3.852340 21 6 0 6.054824 0.024689 5.160381 22 6 0 4.694274 0.034475 5.450868 23 1 0 4.460188 0.081301 6.492361 24 1 0 6.759922 0.038626 5.983502 25 1 0 7.567850 0.004082 3.625531 26 1 0 5.862430 -0.006301 1.803096 27 1 0 3.545016 -0.016523 2.299869 28 1 0 0.268089 -0.030065 3.937075 29 1 0 1.914684 -0.870850 1.769715 30 1 0 1.916035 0.872985 1.777051 31 8 0 -1.029474 -0.003460 2.147549 32 1 0 -1.022992 -0.000665 -0.370490 33 1 0 0.528332 0.880022 -0.379938 34 1 0 0.529179 -0.877896 -0.379215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513488 0.000000 3 C 2.578130 1.534183 0.000000 4 C 3.898988 2.525018 1.499560 0.000000 5 C 5.187905 3.869585 2.652855 1.356608 0.000000 6 C 6.281154 4.827170 3.920159 2.429746 1.542060 7 C 6.212929 4.699797 4.231279 2.805444 2.568042 8 C 7.447445 5.939101 5.596339 4.188707 3.865622 9 C 8.628212 7.115015 6.568145 5.087142 4.423597 10 C 8.694589 7.209775 6.385025 4.890771 3.912819 11 C 7.651250 6.216480 5.218197 3.762829 2.628598 12 H 8.088773 6.731347 5.554268 4.209594 2.904890 13 H 9.700971 8.231049 7.327550 5.849642 4.763701 14 H 9.585840 8.073640 7.607285 6.138384 5.506628 15 H 7.604148 6.134516 6.056337 4.769002 4.696601 16 H 5.372376 3.869024 3.702226 2.483764 2.794341 17 C 5.790398 4.724025 3.248087 2.509791 1.517770 18 C 5.247280 4.506860 2.979374 2.941177 2.542712 19 C 6.242237 5.713994 4.226040 4.328269 3.843008 20 C 7.563322 6.916180 5.392003 5.202773 4.398221 21 C 7.955566 7.068333 5.543236 4.973599 3.888822 22 C 7.193703 6.127019 4.657125 3.824075 2.611094 23 H 7.877223 6.684988 5.301665 4.229468 2.890087 24 H 9.027753 8.104262 6.588181 5.920651 4.743363 25 H 8.391475 7.857041 6.351465 6.258979 5.481253 26 H 6.133456 5.869582 4.493614 4.922237 4.675867 27 H 4.225732 3.631227 2.164447 2.623756 2.755981 28 H 3.946306 2.438554 2.086045 1.074247 2.071605 29 H 2.748870 2.118973 1.097275 2.175227 3.071504 30 H 2.755214 2.121971 1.096940 2.176865 3.064062 31 O 2.381553 1.209074 2.413870 2.791903 4.112001 32 H 1.088015 2.143802 3.503469 4.667500 6.005762 33 H 1.094498 2.153749 2.834562 4.221672 5.418897 34 H 1.092948 2.152453 2.832995 4.216837 5.418142 6 7 8 9 10 6 C 0.000000 7 C 1.416514 0.000000 8 C 2.467643 1.385040 0.000000 9 C 2.882830 2.415340 1.389630 0.000000 10 C 2.465765 2.741363 2.368873 1.381655 0.000000 11 C 1.405458 2.359536 2.743457 2.417533 1.394525 12 H 2.172475 3.362095 3.807990 3.338948 2.077686 13 H 3.425221 3.824831 3.363315 2.144897 1.084004 14 H 3.966001 3.401073 2.159651 1.083173 2.153632 15 H 3.429634 2.128828 1.083844 2.151036 3.361353 16 H 2.184814 1.077553 2.081058 3.350081 3.815401 17 C 2.710305 3.981165 5.174285 5.465677 4.631129 18 C 3.981706 5.110124 6.396793 6.816581 6.037379 19 C 5.176291 6.399194 7.634324 7.914997 6.989336 20 C 5.461588 6.813940 7.910370 7.948736 6.848250 21 C 4.622169 6.030874 6.980918 6.844012 5.655894 22 C 3.231139 4.640809 5.602300 5.541208 4.432665 23 H 2.960798 4.353432 5.094974 4.807124 3.583611 24 H 5.233513 6.647566 7.449001 7.115559 5.826427 25 H 6.524530 7.887602 8.961947 8.943333 7.793917 26 H 6.098290 7.242586 8.527732 8.896827 8.023199 27 H 4.295818 5.201948 6.560624 7.178590 6.573707 28 H 2.496680 2.280235 3.584504 4.691271 4.791353 29 H 4.426125 4.873361 6.232777 7.133213 6.853072 30 H 4.420483 4.862487 6.224143 7.126340 6.849618 31 O 4.701287 4.222735 5.301664 6.586434 6.904090 32 H 6.948149 6.680203 7.812231 9.073949 9.287559 33 H 6.608366 6.661142 7.928891 9.057258 9.038836 34 H 6.606583 6.663931 7.930282 9.056698 9.035172 11 12 13 14 15 11 C 0.000000 12 H 1.069069 0.000000 13 H 2.135709 2.352336 0.000000 14 H 3.405085 4.226228 2.493547 0.000000 15 H 3.826795 4.891727 4.276465 2.498191 0.000000 16 H 3.366257 4.308546 4.899359 4.235719 2.356388 17 C 3.236838 2.974671 5.242614 6.529494 6.093950 18 C 4.644063 4.363691 6.653581 7.890741 7.237937 19 C 5.607442 5.106270 7.456737 8.967438 8.525766 20 C 5.541991 4.813550 7.119707 8.944910 8.890603 21 C 4.429138 3.585029 5.826634 7.791647 8.013652 22 C 3.128413 2.424906 4.764473 6.528075 6.627367 23 H 2.418524 1.514681 3.779607 5.726593 6.163389 24 H 4.760953 3.778999 5.794629 7.978796 8.514787 25 H 6.527212 5.730333 7.980522 9.916556 9.953952 26 H 6.633687 6.175474 8.523278 9.960793 9.369600 27 H 5.208444 5.111142 7.303590 8.261751 7.286020 28 H 3.901282 4.578165 5.832103 5.677165 3.973762 29 H 5.631386 5.846187 7.744093 8.181571 6.735763 30 H 5.631660 5.860396 7.742939 8.174141 6.726033 31 O 6.103044 6.783421 7.969326 7.461276 5.313741 32 H 8.345366 8.875000 10.327609 9.971346 7.821250 33 H 7.939305 8.302587 10.014815 10.036927 8.146023 34 H 7.933003 8.286282 10.009160 10.036945 8.149120 16 17 18 19 20 16 H 0.000000 17 C 4.309242 0.000000 18 C 5.216085 1.413598 0.000000 19 C 6.577593 2.469082 1.387714 0.000000 20 C 7.191122 2.881919 2.413336 1.387033 0.000000 21 C 6.582883 2.464441 2.739423 2.370115 1.384658 22 C 5.220735 1.409102 2.360354 2.746883 2.418301 23 H 5.115786 2.173036 3.360629 3.811284 3.342392 24 H 7.313135 3.425290 3.822879 3.362953 2.146143 25 H 8.274282 3.965079 3.400226 2.157559 1.083162 26 H 7.304937 3.431602 2.133364 1.084053 2.148782 27 H 5.084601 2.166179 1.068783 2.084240 3.345774 28 H 1.618812 3.463787 4.013507 5.401029 6.241306 29 H 4.423884 3.343878 2.805952 3.895919 5.119951 30 H 4.404694 3.331025 2.802735 3.893100 5.113559 31 O 3.238663 5.257555 5.325365 6.623224 7.728557 32 H 5.738719 6.750646 6.296331 7.322967 8.634746 33 H 5.883363 5.847437 5.165462 6.037540 7.378232 34 H 5.893392 5.849964 5.163565 6.036151 7.378669 21 22 23 24 25 21 C 0.000000 22 C 1.391249 0.000000 23 H 2.078519 1.068503 0.000000 24 H 1.083921 2.133217 2.355745 0.000000 25 H 2.155328 3.404440 4.228740 2.492783 0.000000 26 H 3.362936 3.830468 4.895219 4.275898 2.495964 27 H 3.805701 3.354428 4.292330 4.889561 4.235681 28 H 5.914878 4.678339 4.910762 6.807090 7.306486 29 H 5.425806 4.700704 5.448814 6.485328 6.013971 30 H 5.412587 4.681735 5.416052 6.469437 6.009566 31 O 7.698391 6.608680 7.001497 8.682798 8.723443 32 H 8.982575 8.159447 8.784686 10.047313 9.474744 33 H 7.872029 7.215838 7.957760 8.946173 8.146525 34 H 7.876200 7.222901 7.974424 8.952448 8.146089 26 27 28 29 30 26 H 0.000000 27 H 2.370083 0.000000 28 H 5.987577 3.663178 0.000000 29 H 4.041442 1.915442 2.848797 0.000000 30 H 4.043248 1.928248 2.863028 1.743850 0.000000 31 O 6.900507 4.577044 2.210606 3.092440 3.095391 32 H 7.220356 5.291292 4.496985 3.737330 3.743405 33 H 5.831278 4.133466 4.419568 3.099762 2.564833 34 H 5.828012 4.124891 4.406511 2.556867 3.104583 31 32 33 34 31 O 0.000000 32 H 2.518049 0.000000 33 H 3.097658 1.783901 0.000000 34 H 3.094926 1.782931 1.757918 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.520531 -2.157515 0.001517 2 6 0 -3.007048 -2.153662 0.001458 3 6 0 -2.349059 -0.767747 -0.001253 4 6 0 -0.851222 -0.839126 -0.009664 5 6 0 0.175364 0.047687 -0.001295 6 6 0 1.568095 -0.614309 -0.004179 7 6 0 1.690977 -2.025350 0.015192 8 6 0 2.908106 -2.686352 0.012315 9 6 0 4.105893 -1.981879 0.002579 10 6 0 4.033805 -0.602223 -0.015405 11 6 0 2.803831 0.054849 -0.026438 12 1 0 2.873867 1.120449 -0.076445 13 1 0 4.938685 -0.005512 -0.029309 14 1 0 5.059334 -2.495878 0.006679 15 1 0 2.910623 -3.770149 0.021976 16 1 0 0.827287 -2.669246 0.038829 17 6 0 -0.069075 1.545621 0.007166 18 6 0 -1.388564 2.052549 -0.008048 19 6 0 -1.691444 3.406806 -0.009331 20 6 0 -0.684776 4.360981 -0.003739 21 6 0 0.624418 3.910464 0.014261 22 6 0 0.918368 2.550680 0.026673 23 1 0 1.960456 2.319337 0.073913 24 1 0 1.445741 4.617681 0.026798 25 1 0 -0.914280 5.419535 -0.009220 26 1 0 -2.732368 3.709463 -0.016224 27 1 0 -2.229696 1.393306 -0.021972 28 1 0 -0.584153 -1.879462 -0.029223 29 1 0 -2.755727 -0.240024 -0.873114 30 1 0 -2.748334 -0.235272 0.870714 31 8 0 -2.370369 -3.181522 -0.000031 32 1 0 -4.888416 -3.181446 0.002851 33 1 0 -4.901783 -1.628446 0.880528 34 1 0 -4.901122 -1.631007 -0.877389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3849850 0.3527828 0.1845123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1165.7815822878 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.01D-06 NBF= 582 NBsUse= 575 1.00D-06 EigRej= 7.55D-07 NBFU= 575 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) = -732.831359106 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0043 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12902 -10.27626 -10.20658 -10.20077 -10.20064 Alpha occ. eigenvalues -- -10.19668 -10.18668 -10.17856 -10.17794 -10.17785 Alpha occ. eigenvalues -- -10.17740 -10.17675 -10.17669 -10.17185 -10.17129 Alpha occ. eigenvalues -- -10.17093 -10.17041 -10.17008 -1.06423 -0.87280 Alpha occ. eigenvalues -- -0.85910 -0.82280 -0.78813 -0.75833 -0.75580 Alpha occ. eigenvalues -- -0.74691 -0.74501 -0.70445 -0.62949 -0.61609 Alpha occ. eigenvalues -- -0.60840 -0.60134 -0.56377 -0.55067 -0.52501 Alpha occ. eigenvalues -- -0.51439 -0.49379 -0.48384 -0.47549 -0.46680 Alpha occ. eigenvalues -- -0.45836 -0.45382 -0.44423 -0.43094 -0.42826 Alpha occ. eigenvalues -- -0.42808 -0.41877 -0.40868 -0.39953 -0.38825 Alpha occ. eigenvalues -- -0.37691 -0.37292 -0.37165 -0.36748 -0.35004 Alpha occ. eigenvalues -- -0.33715 -0.32363 -0.31624 -0.26968 -0.26250 Alpha occ. eigenvalues -- -0.26018 -0.25426 -0.22203 Alpha virt. eigenvalues -- -0.05839 -0.03654 -0.01935 -0.01805 -0.01007 Alpha virt. eigenvalues -- -0.00740 0.00385 0.01045 0.02144 0.02606 Alpha virt. eigenvalues -- 0.02739 0.03182 0.03980 0.04337 0.04544 Alpha virt. eigenvalues -- 0.04918 0.05465 0.05702 0.06508 0.06680 Alpha virt. eigenvalues -- 0.07118 0.07282 0.07510 0.08436 0.08717 Alpha virt. eigenvalues -- 0.08992 0.09041 0.10646 0.11039 0.11271 Alpha virt. eigenvalues -- 0.11622 0.11927 0.12643 0.12808 0.12818 Alpha virt. eigenvalues -- 0.13650 0.13790 0.13933 0.14353 0.14443 Alpha virt. eigenvalues -- 0.14622 0.15753 0.16146 0.16493 0.16681 Alpha virt. eigenvalues -- 0.17422 0.17871 0.17944 0.18186 0.18352 Alpha virt. eigenvalues -- 0.18375 0.18531 0.18819 0.19068 0.19606 Alpha virt. eigenvalues -- 0.20066 0.20357 0.21124 0.21223 0.21614 Alpha virt. eigenvalues -- 0.21996 0.22217 0.22404 0.22511 0.22764 Alpha virt. eigenvalues -- 0.23229 0.23353 0.23874 0.24137 0.24285 Alpha virt. eigenvalues -- 0.24539 0.25663 0.25945 0.26338 0.26440 Alpha virt. eigenvalues -- 0.27007 0.27629 0.27875 0.28474 0.29209 Alpha virt. eigenvalues -- 0.29530 0.29740 0.30312 0.30891 0.31330 Alpha virt. eigenvalues -- 0.31626 0.32217 0.32507 0.32788 0.33348 Alpha virt. eigenvalues -- 0.34280 0.35445 0.35589 0.37070 0.37444 Alpha virt. eigenvalues -- 0.38404 0.39413 0.39754 0.40027 0.40766 Alpha virt. eigenvalues -- 0.41139 0.41621 0.42220 0.43134 0.43898 Alpha virt. eigenvalues -- 0.45374 0.45762 0.46960 0.47489 0.48618 Alpha virt. eigenvalues -- 0.49736 0.50116 0.50231 0.50784 0.51473 Alpha virt. eigenvalues -- 0.51723 0.52028 0.52369 0.52545 0.52927 Alpha virt. eigenvalues -- 0.53579 0.53748 0.54306 0.54527 0.54725 Alpha virt. eigenvalues -- 0.55278 0.55820 0.56041 0.56967 0.57096 Alpha virt. eigenvalues -- 0.58037 0.58317 0.59057 0.59176 0.59568 Alpha virt. eigenvalues -- 0.60401 0.60574 0.61101 0.61493 0.63007 Alpha virt. eigenvalues -- 0.63497 0.63966 0.64145 0.64647 0.64844 Alpha virt. eigenvalues -- 0.65179 0.65794 0.66216 0.66584 0.66887 Alpha virt. eigenvalues -- 0.67191 0.67582 0.68311 0.69037 0.69783 Alpha virt. eigenvalues -- 0.70514 0.72230 0.72404 0.72556 0.72670 Alpha virt. eigenvalues -- 0.73249 0.74098 0.74180 0.75088 0.75424 Alpha virt. eigenvalues -- 0.76087 0.77058 0.78163 0.78791 0.79065 Alpha virt. eigenvalues -- 0.79589 0.79874 0.80104 0.80632 0.81330 Alpha virt. eigenvalues -- 0.81789 0.82458 0.83214 0.83294 0.83669 Alpha virt. eigenvalues -- 0.84572 0.85320 0.85619 0.86616 0.87128 Alpha virt. eigenvalues -- 0.87560 0.88210 0.89453 0.90328 0.92108 Alpha virt. eigenvalues -- 0.92477 0.92831 0.95231 0.95609 0.96710 Alpha virt. eigenvalues -- 0.97937 0.98417 0.98927 1.01068 1.01976 Alpha virt. eigenvalues -- 1.02365 1.02840 1.04367 1.04604 1.05276 Alpha virt. eigenvalues -- 1.06220 1.07252 1.08690 1.09480 1.10805 Alpha virt. eigenvalues -- 1.11071 1.12131 1.12524 1.13172 1.13325 Alpha virt. eigenvalues -- 1.13707 1.14708 1.15961 1.16706 1.17970 Alpha virt. eigenvalues -- 1.20490 1.21650 1.22231 1.22972 1.23502 Alpha virt. eigenvalues -- 1.24689 1.25052 1.25593 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3.23642 3.24784 3.25753 3.25929 Alpha virt. eigenvalues -- 3.27415 3.28059 3.28701 3.29392 3.30262 Alpha virt. eigenvalues -- 3.30696 3.31006 3.31879 3.32589 3.33619 Alpha virt. eigenvalues -- 3.34354 3.34450 3.37025 3.37456 3.39100 Alpha virt. eigenvalues -- 3.39973 3.40416 3.42709 3.43034 3.43979 Alpha virt. eigenvalues -- 3.44492 3.45363 3.47224 3.48214 3.49636 Alpha virt. eigenvalues -- 3.49752 3.51517 3.51973 3.52927 3.54589 Alpha virt. eigenvalues -- 3.54851 3.55957 3.56548 3.57219 3.58057 Alpha virt. eigenvalues -- 3.58599 3.58905 3.59868 3.60165 3.60797 Alpha virt. eigenvalues -- 3.61583 3.62062 3.62744 3.63738 3.64877 Alpha virt. eigenvalues -- 3.66934 3.68287 3.69246 3.69908 3.70364 Alpha virt. eigenvalues -- 3.71767 3.72959 3.74341 3.74697 3.74783 Alpha virt. eigenvalues -- 3.76966 3.77719 3.79351 3.79708 3.80785 Alpha virt. eigenvalues -- 3.82270 3.82895 3.83550 3.84234 3.85677 Alpha virt. eigenvalues -- 3.87158 3.87682 3.88450 3.89805 3.90894 Alpha virt. eigenvalues -- 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0.095921 3 C 0.132295 -0.471503 7.991718 -0.494871 -0.300499 -0.764799 4 C -0.220438 0.231479 -0.494871 5.927212 0.540271 -0.305057 5 C 0.000675 -0.089350 -0.300499 0.540271 5.395925 0.467331 6 C -0.011804 0.095921 -0.764799 -0.305057 0.467331 5.654529 7 C -0.007882 -0.036425 0.146309 0.218512 -0.146736 0.218340 8 C -0.007925 0.029112 -0.080335 -0.189699 -0.106483 0.075567 9 C 0.000200 -0.000398 0.008237 0.024265 -0.062034 -0.224806 10 C 0.001217 -0.000706 -0.007036 0.032169 -0.023761 -0.164035 11 C 0.002405 -0.012895 0.004578 -0.020186 -0.050201 0.568093 12 H 0.000006 -0.000144 0.002511 0.008004 0.003127 -0.070299 13 H 0.000000 0.000013 -0.000087 -0.001596 0.001842 0.008791 14 H -0.000001 -0.000008 0.000038 0.000669 0.001558 0.014505 15 H -0.000024 -0.000388 -0.000302 0.000315 0.003626 0.009208 16 H 0.002588 0.000966 0.001882 -0.015711 -0.000432 -0.044404 17 C -0.032166 0.087341 -0.545108 0.218816 0.471572 0.139943 18 C 0.044110 -0.183301 0.488942 -0.005458 -0.109956 -0.343228 19 C 0.016166 0.020833 0.140568 -0.190431 -0.108912 -0.023631 20 C 0.000377 -0.001316 0.017596 -0.019065 -0.062505 -0.007036 21 C -0.003155 0.011652 -0.028249 -0.024680 -0.117484 0.014796 22 C 0.002523 0.016090 -0.253350 -0.154527 -0.053264 0.251100 23 H -0.000005 -0.000234 -0.003653 -0.007720 -0.008533 0.020071 24 H 0.000001 -0.000015 -0.000048 0.000044 0.002399 0.000664 25 H -0.000002 0.000028 0.000063 0.000272 0.001872 0.000155 26 H 0.000033 -0.000069 0.002780 0.001365 0.003861 -0.000052 27 H 0.002215 -0.006481 0.006140 -0.029700 -0.010198 -0.003149 28 H 0.004382 -0.022326 -0.088176 0.452578 -0.044239 -0.022088 29 H 0.009242 -0.069833 0.455245 -0.072896 -0.009336 -0.010797 30 H 0.007606 -0.073399 0.416455 -0.043930 -0.002914 -0.008889 31 O 0.002355 0.331026 0.084372 -0.162455 0.011884 -0.008643 32 H 0.450471 -0.064301 -0.021286 0.013907 0.000697 0.000476 33 H 0.377739 -0.029987 0.024199 -0.008186 -0.000340 -0.000405 34 H 0.374388 -0.026278 0.029871 -0.014168 -0.000728 -0.000660 7 8 9 10 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-0.007874 0.636007 -0.000146 -0.003191 -0.003080 28 H 0.000000 0.000001 -0.000146 0.588402 0.005345 0.005960 29 H 0.000001 0.000000 -0.003191 0.005345 0.587470 -0.049086 30 H 0.000002 -0.000022 -0.003080 0.005960 -0.049086 0.585425 31 O -0.000000 0.000002 -0.000001 -0.000894 -0.001174 -0.001520 32 H 0.000000 -0.000000 -0.000009 -0.000013 0.000016 -0.000002 33 H 0.000000 0.000000 0.000067 0.000013 0.000028 0.000840 34 H 0.000000 0.000000 0.000035 -0.000011 0.000953 0.000100 31 32 33 34 1 C 0.002355 0.450471 0.377739 0.374388 2 C 0.331026 -0.064301 -0.029987 -0.026278 3 C 0.084372 -0.021286 0.024199 0.029871 4 C -0.162455 0.013907 -0.008186 -0.014168 5 C 0.011884 0.000697 -0.000340 -0.000728 6 C -0.008643 0.000476 -0.000405 -0.000660 7 C 0.001164 0.000310 0.000007 -0.000225 8 C -0.013721 0.000076 -0.000022 -0.000053 9 C -0.000202 -0.000001 -0.000001 -0.000001 10 C 0.001105 -0.000002 -0.000002 -0.000001 11 C 0.001921 0.000001 0.000004 0.000001 12 H -0.000001 -0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000022 -0.000000 0.000000 0.000000 16 H 0.005090 0.000003 -0.000004 -0.000003 17 C -0.008523 0.000504 -0.000344 -0.000917 18 C 0.017182 -0.000893 0.000213 0.000845 19 C 0.000528 -0.000255 0.000573 0.001151 20 C 0.000091 -0.000006 0.000018 0.000040 21 C -0.000361 0.000006 0.000011 -0.000000 22 C -0.000159 0.000016 -0.000011 -0.000024 23 H 0.000001 -0.000000 0.000000 -0.000000 24 H 0.000000 0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 0.000000 0.000000 26 H 0.000002 -0.000000 0.000000 0.000000 27 H -0.000001 -0.000009 0.000067 0.000035 28 H -0.000894 -0.000013 0.000013 -0.000011 29 H -0.001174 0.000016 0.000028 0.000953 30 H -0.001520 -0.000002 0.000840 0.000100 31 O 8.184906 0.005645 0.001945 0.001819 32 H 0.005645 0.509723 -0.022456 -0.022348 33 H 0.001945 -0.022456 0.550454 -0.031245 34 H 0.001819 -0.022348 -0.031245 0.550064 Mulliken charges: 1 1 C -0.592285 2 C 0.440057 3 C -0.894496 4 C 0.310899 5 C 0.401265 6 C 0.474294 7 C -0.126553 8 C -0.211126 9 C -0.064951 10 C -0.140301 11 C -0.214268 12 H 0.068316 13 H 0.078834 14 H 0.083055 15 H 0.083402 16 H 0.095951 17 C 0.441424 18 C -0.340306 19 C -0.312818 20 C -0.085730 21 C -0.194278 22 C -0.109593 23 H 0.073993 24 H 0.081857 25 H 0.085177 26 H 0.079031 27 H 0.073805 28 H 0.134643 29 H 0.154556 30 H 0.155496 31 O -0.453359 32 H 0.149723 33 H 0.136891 34 H 0.137394 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.168277 2 C 0.440057 3 C -0.584444 4 C 0.445542 5 C 0.401265 6 C 0.474294 7 C -0.030602 8 C -0.127724 9 C 0.018104 10 C -0.061467 11 C -0.145951 17 C 0.441424 18 C -0.266501 19 C -0.233787 20 C -0.000553 21 C -0.112421 22 C -0.035600 31 O -0.453359 Electronic spatial extent (au): = 5651.5561 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1624 Y= 1.9647 Z= 0.0001 Tot= 2.9217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.4981 YY= -108.4925 ZZ= -113.1563 XY= -1.1367 XZ= 0.0340 YZ= -0.0587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2176 YY= -5.7769 ZZ= -10.4407 XY= -1.1367 XZ= 0.0340 YZ= -0.0587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.0547 YYY= 46.9297 ZZZ= 0.0004 XYY= 22.9655 XXY= -11.4848 XXZ= -0.3059 XZZ= -19.8034 YZZ= -12.3764 YYZ= 0.3019 XYZ= 0.0361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3637.0167 YYYY= -3528.3067 ZZZZ= -146.0883 XXXY= 82.5228 XXXZ= -0.8570 YYYX= -96.1204 YYYZ= -0.8437 ZZZX= -0.0129 ZZZY= 0.0127 XXYY= -1208.4460 XXZZ= -738.3581 YYZZ= -691.0356 XXYZ= -0.7892 YYXZ= 1.5777 ZZXY= 37.6742 N-N= 1.165781582288D+03 E-N=-4.034034805633D+03 KE= 7.296622042921D+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 -0.000008021 0.000904980 -0.000005894 2 6 0.000061567 -0.000163208 -0.000053486 3 6 -0.000003953 -0.000063610 0.000091331 4 6 -0.000087122 -0.000412625 -0.000109849 5 6 -0.000034765 0.000117445 0.000109093 6 6 -0.000114774 -0.000052492 -0.000014859 7 6 0.000061188 0.000764497 -0.000184447 8 6 -0.000033023 0.000303687 0.000089044 9 6 0.000048469 0.000109747 -0.000021699 10 6 0.000037079 -0.000513454 0.000031882 11 6 0.000758018 -0.001186060 0.000019912 12 1 -0.000642188 -0.000121808 -0.000284129 13 1 -0.000052561 -0.000106049 -0.000037393 14 1 0.000004097 0.000013009 -0.000001742 15 1 0.000023630 0.000141223 0.000008929 16 1 0.000126960 0.000043296 0.000092991 17 6 0.000029445 0.000041110 -0.000019763 18 6 -0.000096194 -0.000479954 0.000036950 19 6 0.000045163 -0.000158290 -0.000005150 20 6 -0.000026205 -0.000118524 0.000048872 21 6 0.000015222 0.000488211 0.000026640 22 6 -0.000152884 0.001165568 0.000622291 23 1 -0.000010757 0.000101386 -0.000523871 24 1 -0.000014170 0.000080837 -0.000051147 25 1 -0.000006236 -0.000031756 0.000009332 26 1 0.000002865 -0.000140898 0.000011363 27 1 0.000005988 -0.000000621 0.000058656 28 1 0.000099765 -0.000102633 0.000034567 29 1 -0.000005710 0.000034442 -0.000023742 30 1 0.000043049 0.000026877 -0.000008771 31 8 -0.000068241 0.000080918 0.000049030 32 1 0.000000745 -0.000000988 -0.000005700 33 1 -0.000225892 -0.000378795 0.000165290 34 1 0.000219444 -0.000385467 -0.000154529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186060 RMS 0.000275685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054641 RMS 0.000428445 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00314 0.00449 0.00531 0.00588 Eigenvalues --- 0.00772 0.01077 0.01376 0.01475 0.01588 Eigenvalues --- 0.01977 0.01981 0.02062 0.02064 0.02086 Eigenvalues --- 0.02087 0.02177 0.02180 0.02238 0.02245 Eigenvalues --- 0.02256 0.02256 0.02263 0.02267 0.02277 Eigenvalues --- 0.02290 0.02663 0.04766 0.06226 0.07251 Eigenvalues --- 0.07343 0.10056 0.13283 0.15996 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21902 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23436 0.23436 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28337 0.29041 0.30582 0.31002 Eigenvalues --- 0.32423 0.33985 0.34023 0.34298 0.34474 Eigenvalues --- 0.35043 0.35509 0.35515 0.35525 0.35534 Eigenvalues --- 0.35614 0.35615 0.36292 0.36698 0.37348 Eigenvalues --- 0.37384 0.37420 0.40914 0.41195 0.41648 Eigenvalues --- 0.41867 0.45051 0.45078 0.46548 0.46693 Eigenvalues --- 0.47405 0.47432 0.47983 0.48309 0.53639 Eigenvalues --- 1.00393 RFO step: Lambda=-3.76240857D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17854761 RMS(Int)= 0.02297371 Iteration 2 RMS(Cart)= 0.09509427 RMS(Int)= 0.00333747 Iteration 3 RMS(Cart)= 0.00556183 RMS(Int)= 0.00001151 Iteration 4 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000718 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86008 0.00000 0.00000 0.00001 0.00001 2.86008 R2 2.05605 0.00000 0.00000 0.00000 0.00000 2.05605 R3 2.06830 -0.00047 0.00000 -0.00136 -0.00136 2.06694 R4 2.06537 0.00047 0.00000 0.00135 0.00135 2.06672 R5 2.89919 0.00002 0.00000 0.00006 0.00006 2.89925 R6 2.28482 0.00008 0.00000 0.00008 0.00008 2.28490 R7 2.83376 -0.00005 0.00000 -0.00015 -0.00015 2.83360 R8 2.07355 -0.00002 0.00000 -0.00006 -0.00006 2.07349 R9 2.07292 0.00005 0.00000 0.00013 0.00013 2.07305 R10 2.56362 0.00000 0.00000 0.00000 0.00000 2.56362 R11 2.03003 -0.00009 0.00000 -0.00023 -0.00023 2.02980 R12 2.91407 -0.00036 0.00000 -0.00127 -0.00127 2.91280 R13 2.86817 -0.00023 0.00000 -0.00075 -0.00075 2.86742 R14 2.67682 -0.00021 0.00000 -0.00049 -0.00049 2.67633 R15 2.65593 -0.00022 0.00000 -0.00050 -0.00050 2.65543 R16 2.61735 0.00010 0.00000 0.00021 0.00021 2.61755 R17 2.03628 -0.00015 0.00000 -0.00041 -0.00041 2.03587 R18 2.62602 0.00006 0.00000 0.00014 0.00013 2.62615 R19 2.04817 -0.00002 0.00000 -0.00006 -0.00006 2.04811 R20 2.61095 -0.00000 0.00000 0.00000 -0.00000 2.61095 R21 2.04690 -0.00000 0.00000 -0.00001 -0.00001 2.04689 R22 2.63527 -0.00005 0.00000 -0.00013 -0.00012 2.63515 R23 2.04847 -0.00006 0.00000 -0.00016 -0.00016 2.04831 R24 2.02025 -0.00065 0.00000 -0.00173 -0.00173 2.01851 R25 2.67131 -0.00015 0.00000 -0.00034 -0.00033 2.67098 R26 2.66282 -0.00007 0.00000 -0.00017 -0.00017 2.66265 R27 2.62240 0.00005 0.00000 0.00012 0.00012 2.62251 R28 2.01971 -0.00005 0.00000 -0.00013 -0.00013 2.01958 R29 2.62111 0.00005 0.00000 0.00012 0.00012 2.62123 R30 2.04856 -0.00001 0.00000 -0.00003 -0.00003 2.04854 R31 2.61662 -0.00002 0.00000 -0.00004 -0.00004 2.61658 R32 2.04688 -0.00001 0.00000 -0.00002 -0.00002 2.04686 R33 2.62908 -0.00005 0.00000 -0.00011 -0.00011 2.62897 R34 2.04831 -0.00005 0.00000 -0.00013 -0.00013 2.04818 R35 2.01918 -0.00050 0.00000 -0.00133 -0.00133 2.01785 A1 1.91827 0.00001 0.00000 0.00006 0.00006 1.91833 A2 1.92531 0.00000 0.00000 0.00002 0.00002 1.92533 A3 1.92513 -0.00002 0.00000 -0.00011 -0.00011 1.92502 A4 1.91363 -0.00000 0.00000 0.00002 0.00002 1.91365 A5 1.91410 -0.00000 0.00000 -0.00005 -0.00005 1.91405 A6 1.86677 0.00001 0.00000 0.00005 0.00005 1.86682 A7 2.01660 0.00001 0.00000 0.00007 0.00005 2.01665 A8 2.12283 -0.00000 0.00000 0.00001 -0.00001 2.12282 A9 2.14375 -0.00001 0.00000 -0.00004 -0.00006 2.14369 A10 1.96644 -0.00003 0.00000 -0.00008 -0.00009 1.96636 A11 1.85137 0.00006 0.00000 0.00101 0.00101 1.85239 A12 1.85562 -0.00004 0.00000 -0.00091 -0.00091 1.85471 A13 1.96994 0.00007 0.00000 0.00115 0.00115 1.97108 A14 1.97266 -0.00005 0.00000 -0.00097 -0.00097 1.97169 A15 1.83719 -0.00002 0.00000 -0.00019 -0.00019 1.83699 A16 2.38141 0.00002 0.00000 0.00009 0.00009 2.38150 A17 1.86975 0.00005 0.00000 0.00032 0.00031 1.87007 A18 2.03202 -0.00007 0.00000 -0.00040 -0.00040 2.03162 A19 1.98538 0.00045 0.00000 0.00177 0.00177 1.98715 A20 2.12154 0.00046 0.00000 0.00182 0.00182 2.12335 A21 2.17627 -0.00091 0.00000 -0.00358 -0.00358 2.17268 A22 2.10129 0.00051 0.00000 0.00201 0.00200 2.10329 A23 2.20153 -0.00071 0.00000 -0.00281 -0.00282 2.19871 A24 1.98037 0.00021 0.00000 0.00079 0.00078 1.98115 A25 2.15508 -0.00015 0.00000 -0.00062 -0.00064 2.15444 A26 2.12470 0.00003 0.00000 -0.00000 -0.00001 2.12469 A27 2.00339 0.00012 0.00000 0.00058 0.00057 2.00396 A28 2.11242 -0.00001 0.00000 0.00007 0.00005 2.11247 A29 2.07059 0.00001 0.00000 0.00002 0.00003 2.07062 A30 2.10017 -0.00000 0.00000 -0.00007 -0.00007 2.10010 A31 2.05030 0.00004 0.00000 0.00027 0.00025 2.05055 A32 2.11545 -0.00002 0.00000 -0.00012 -0.00012 2.11533 A33 2.11744 -0.00002 0.00000 -0.00015 -0.00014 2.11730 A34 2.11369 -0.00008 0.00000 -0.00031 -0.00032 2.11337 A35 2.10167 0.00002 0.00000 0.00003 0.00003 2.10170 A36 2.06779 0.00006 0.00000 0.00032 0.00032 2.06811 A37 2.15440 0.00000 0.00000 -0.00006 -0.00007 2.15432 A38 2.13283 -0.00025 0.00000 -0.00155 -0.00156 2.13127 A39 1.99571 0.00024 0.00000 0.00142 0.00141 1.99712 A40 2.09924 0.00035 0.00000 0.00140 0.00136 2.10060 A41 2.20329 -0.00050 0.00000 -0.00196 -0.00200 2.20130 A42 1.98065 0.00015 0.00000 0.00059 0.00056 1.98121 A43 2.15760 -0.00011 0.00000 -0.00048 -0.00049 2.15710 A44 2.11011 0.00002 0.00000 0.00004 0.00003 2.11015 A45 2.01547 0.00009 0.00000 0.00043 0.00042 2.01589 A46 2.10939 -0.00000 0.00000 0.00004 0.00002 2.10941 A47 2.07378 0.00001 0.00000 0.00002 0.00002 2.07380 A48 2.10002 -0.00000 0.00000 -0.00005 -0.00005 2.09997 A49 2.05155 0.00004 0.00000 0.00023 0.00022 2.05176 A50 2.11589 -0.00001 0.00000 -0.00007 -0.00007 2.11582 A51 2.11574 -0.00003 0.00000 -0.00017 -0.00016 2.11558 A52 2.11518 -0.00005 0.00000 -0.00021 -0.00021 2.11497 A53 2.09937 0.00000 0.00000 -0.00002 -0.00002 2.09935 A54 2.06861 0.00005 0.00000 0.00025 0.00025 2.06886 A55 2.15190 -0.00002 0.00000 -0.00014 -0.00014 2.15176 A56 2.12895 -0.00012 0.00000 -0.00078 -0.00079 2.12816 A57 2.00212 0.00014 0.00000 0.00077 0.00076 2.00288 D1 3.14094 0.00004 0.00000 0.00543 0.00543 -3.13681 D2 0.00271 -0.00004 0.00000 -0.00480 -0.00480 -0.00208 D3 -1.03011 0.00005 0.00000 0.00551 0.00551 -1.02460 D4 2.11484 -0.00004 0.00000 -0.00471 -0.00471 2.11013 D5 1.02833 0.00005 0.00000 0.00552 0.00552 1.03386 D6 -2.10990 -0.00004 0.00000 -0.00471 -0.00471 -2.11461 D7 -3.13545 -0.00014 0.00000 -0.01074 -0.01074 3.13699 D8 -0.97188 -0.00003 0.00000 -0.00865 -0.00865 -0.98053 D9 0.97776 -0.00004 0.00000 -0.00882 -0.00882 0.96894 D10 0.00274 -0.00006 0.00000 -0.00037 -0.00037 0.00236 D11 2.16631 0.00005 0.00000 0.00172 0.00172 2.16803 D12 -2.16724 0.00004 0.00000 0.00155 0.00155 -2.16570 D13 -3.12717 0.00016 0.00000 0.00799 0.00799 -3.11918 D14 0.01690 0.00010 0.00000 0.00526 0.00526 0.02215 D15 1.05947 0.00005 0.00000 0.00589 0.00589 1.06536 D16 -2.07965 -0.00000 0.00000 0.00316 0.00316 -2.07649 D17 -1.02307 0.00006 0.00000 0.00602 0.00602 -1.01705 D18 2.12100 0.00000 0.00000 0.00328 0.00328 2.12428 D19 3.13172 -0.00009 0.00000 -0.00330 -0.00330 3.12842 D20 -0.01187 -0.00012 0.00000 -0.00464 -0.00464 -0.01652 D21 -0.01251 -0.00004 0.00000 -0.00039 -0.00038 -0.01289 D22 3.12708 -0.00006 0.00000 -0.00172 -0.00173 3.12535 D23 -0.02451 -0.00190 0.00000 -0.32127 -0.32127 -0.34579 D24 3.11578 -0.00205 0.00000 -0.32980 -0.32980 2.78598 D25 3.11915 -0.00188 0.00000 -0.31989 -0.31990 2.79926 D26 -0.02373 -0.00204 0.00000 -0.32842 -0.32842 -0.35215 D27 -0.01190 -0.00144 0.00000 -0.16765 -0.16765 -0.17956 D28 3.13233 -0.00175 0.00000 -0.18417 -0.18417 2.94816 D29 3.12746 -0.00146 0.00000 -0.16913 -0.16913 2.95833 D30 -0.01149 -0.00177 0.00000 -0.18565 -0.18565 -0.19715 D31 3.14025 0.00009 0.00000 0.00239 0.00238 -3.14055 D32 -0.00715 -0.00014 0.00000 -0.00723 -0.00724 -0.01438 D33 -0.00020 0.00022 0.00000 0.00991 0.00991 0.00971 D34 3.13559 -0.00001 0.00000 0.00028 0.00029 3.13587 D35 3.13090 0.00020 0.00000 0.00911 0.00909 3.13999 D36 -0.03608 -0.00004 0.00000 -0.00042 -0.00043 -0.03650 D37 -0.01191 0.00006 0.00000 0.00109 0.00109 -0.01082 D38 3.10430 -0.00019 0.00000 -0.00844 -0.00844 3.09586 D39 0.01084 -0.00030 0.00000 -0.01218 -0.01218 -0.00134 D40 -3.13511 -0.00022 0.00000 -0.00888 -0.00888 3.13919 D41 -3.12531 -0.00008 0.00000 -0.00316 -0.00316 -3.12848 D42 0.01191 -0.00000 0.00000 0.00014 0.00014 0.01205 D43 -0.00924 0.00007 0.00000 0.00264 0.00264 -0.00659 D44 3.13471 0.00012 0.00000 0.00488 0.00489 3.13960 D45 3.13679 -0.00001 0.00000 -0.00072 -0.00072 3.13608 D46 -0.00244 0.00004 0.00000 0.00153 0.00153 -0.00091 D47 -0.00252 0.00020 0.00000 0.00803 0.00803 0.00551 D48 -3.13549 0.00008 0.00000 0.00347 0.00348 -3.13201 D49 3.13671 0.00015 0.00000 0.00578 0.00578 -3.14069 D50 0.00374 0.00003 0.00000 0.00123 0.00123 0.00497 D51 0.01378 -0.00027 0.00000 -0.01014 -0.01014 0.00363 D52 -3.10424 -0.00004 0.00000 -0.00125 -0.00125 -3.10549 D53 -3.13627 -0.00015 0.00000 -0.00568 -0.00568 3.14124 D54 0.02890 0.00008 0.00000 0.00321 0.00322 0.03211 D55 -3.13490 -0.00002 0.00000 -0.00284 -0.00286 -3.13776 D56 0.00400 -0.00020 0.00000 -0.01034 -0.01036 -0.00636 D57 0.00437 0.00025 0.00000 0.01169 0.01169 0.01606 D58 -3.13992 0.00007 0.00000 0.00418 0.00419 -3.13572 D59 3.12506 0.00027 0.00000 0.01288 0.01286 3.13792 D60 -0.04026 0.00007 0.00000 0.00519 0.00519 -0.03507 D61 -0.01405 -0.00002 0.00000 -0.00268 -0.00268 -0.01673 D62 3.10382 -0.00022 0.00000 -0.01037 -0.01036 3.09346 D63 0.00706 -0.00026 0.00000 -0.01105 -0.01105 -0.00399 D64 -3.13603 -0.00021 0.00000 -0.00874 -0.00874 3.13841 D65 -3.13197 -0.00009 0.00000 -0.00392 -0.00392 -3.13589 D66 0.00812 -0.00004 0.00000 -0.00161 -0.00161 0.00651 D67 -0.00907 0.00002 0.00000 0.00049 0.00049 -0.00859 D68 3.13672 0.00008 0.00000 0.00348 0.00348 3.14020 D69 3.13404 -0.00003 0.00000 -0.00185 -0.00185 3.13219 D70 -0.00335 0.00003 0.00000 0.00114 0.00114 -0.00222 D71 -0.00033 0.00020 0.00000 0.00823 0.00823 0.00791 D72 -3.13356 0.00010 0.00000 0.00439 0.00439 -3.12916 D73 3.13707 0.00014 0.00000 0.00524 0.00524 -3.14087 D74 0.00384 0.00003 0.00000 0.00140 0.00140 0.00524 D75 0.01263 -0.00020 0.00000 -0.00719 -0.00719 0.00544 D76 -3.10681 -0.00002 0.00000 0.00001 0.00000 -3.10681 D77 -3.13718 -0.00010 0.00000 -0.00341 -0.00341 -3.14060 D78 0.02656 0.00009 0.00000 0.00378 0.00378 0.03034 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 1.301996 0.001800 NO RMS Displacement 0.256171 0.001200 NO Predicted change in Energy=-2.915556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002387 -0.041396 -0.004869 2 6 0 -0.001987 -0.063269 1.508464 3 6 0 1.381723 -0.028840 2.170265 4 6 0 1.306574 -0.046519 3.667756 5 6 0 2.189539 -0.009848 4.697037 6 6 0 1.526676 -0.038656 6.088319 7 6 0 0.164786 0.317681 6.243422 8 6 0 -0.490892 0.314435 7.463552 9 6 0 0.169496 -0.049643 8.630858 10 6 0 1.497942 -0.414270 8.524795 11 6 0 2.149735 -0.409329 7.292052 12 1 0 3.163913 -0.742720 7.327295 13 1 0 2.056267 -0.715314 9.403727 14 1 0 -0.340138 -0.051367 9.586641 15 1 0 -1.534980 0.603677 7.492935 16 1 0 -0.438479 0.628528 5.406700 17 6 0 3.687110 0.049197 4.459936 18 6 0 4.213426 -0.149971 3.163371 19 6 0 5.569713 -0.114994 2.871513 20 6 0 6.505444 0.128961 3.865960 21 6 0 6.034205 0.344931 5.149903 22 6 0 4.672591 0.308798 5.432949 23 1 0 4.421184 0.522130 6.448565 24 1 0 6.725857 0.551077 5.958516 25 1 0 7.565479 0.156310 3.645073 26 1 0 5.888654 -0.281355 1.848898 27 1 0 3.569375 -0.350064 2.334330 28 1 0 0.266998 -0.102982 3.932018 29 1 0 1.937264 -0.881450 1.759934 30 1 0 1.888127 0.861520 1.777523 31 8 0 -1.031021 -0.098082 2.142375 32 1 0 -1.025081 -0.063659 -0.375516 33 1 0 0.502212 0.857003 -0.371763 34 1 0 0.549946 -0.900118 -0.396814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513491 0.000000 3 C 2.578203 1.534217 0.000000 4 C 3.898920 2.524907 1.499479 0.000000 5 C 5.187818 3.869449 2.652829 1.356610 0.000000 6 C 6.282116 4.828300 3.920746 2.430562 1.541390 7 C 6.260833 4.753185 4.265164 2.840842 2.568698 8 C 7.492834 5.987050 5.625247 4.215358 3.865679 9 C 8.637441 7.124471 6.573369 5.091693 4.422341 10 C 8.668633 7.183446 6.367269 4.874700 3.910703 11 C 7.616565 6.180579 5.193006 3.738726 2.625885 12 H 8.017353 6.659082 5.502798 4.162527 2.899097 13 H 9.654735 8.185155 7.297207 5.823289 4.761132 14 H 9.597460 8.085260 7.613668 6.143687 5.505381 15 H 7.679976 6.213596 6.102299 4.809281 4.697393 16 H 5.470289 3.983134 3.770912 2.554374 2.796001 17 C 5.792675 4.725809 3.250152 2.510709 1.517373 18 C 5.274715 4.529453 3.003243 2.952100 2.543203 19 C 6.271147 5.736238 4.247167 4.337400 3.843068 20 C 7.573916 6.923972 5.399332 5.205605 4.397384 21 C 7.947412 7.061325 5.537466 4.969958 3.887468 22 C 7.179688 6.114875 4.646387 3.817358 2.609339 23 H 7.844256 6.656706 5.276906 4.213912 2.886363 24 H 9.010120 8.089764 6.576239 5.913826 4.741746 25 H 8.404389 7.866375 6.359888 6.262231 5.480417 26 H 6.180485 5.904499 4.525424 4.935468 4.676437 27 H 4.280726 3.676810 2.217188 2.643942 2.757186 28 H 3.946574 2.438759 2.086117 1.074124 2.071254 29 H 2.753628 2.119753 1.097243 2.175928 3.074070 30 H 2.750677 2.121358 1.097010 2.176170 3.061648 31 O 2.381588 1.209118 2.413899 2.791737 4.111701 32 H 1.088016 2.143852 3.503559 4.667436 6.005620 33 H 1.093779 2.153223 2.831990 4.216759 5.412138 34 H 1.093662 2.152912 2.835644 4.221593 5.424773 6 7 8 9 10 6 C 0.000000 7 C 1.416255 0.000000 8 C 2.467088 1.385150 0.000000 9 C 2.882111 2.415532 1.389700 0.000000 10 C 2.465427 2.741846 2.369115 1.381655 0.000000 11 C 1.405195 2.359702 2.743384 2.417255 1.394459 12 H 2.170556 3.360654 3.807064 3.338587 2.077822 13 H 3.424948 3.825220 3.363432 2.144842 1.083917 14 H 3.965277 3.401214 2.159640 1.083168 2.153544 15 H 3.429181 2.128915 1.083811 2.151031 3.361483 16 H 2.184393 1.077338 2.081356 3.350334 3.815713 17 C 2.706810 3.957230 5.152451 5.457102 4.640080 18 C 3.973202 5.108513 6.390449 6.801239 6.015694 19 C 5.167186 6.385156 7.615915 7.895358 6.973413 20 C 5.454824 6.774355 7.869293 7.929715 6.861117 21 C 4.620128 5.970478 6.923207 6.831365 5.704732 22 C 3.232184 4.580093 5.548418 5.534706 4.490072 23 H 2.970258 4.266240 5.020142 4.813125 3.705796 24 H 5.234130 6.571401 7.375812 7.105501 5.903286 25 H 6.517254 7.845236 8.916888 8.921941 7.807193 26 H 6.087565 7.241088 8.519267 8.874539 7.991472 27 H 4.285093 5.226673 6.575427 7.162101 6.528156 28 H 2.498111 2.351594 3.635982 4.700153 4.765052 29 H 4.428746 4.968024 6.313267 7.143283 6.795190 30 H 4.418588 4.817667 6.187888 7.124051 6.877904 31 O 4.702745 4.292016 5.364404 6.598787 6.872475 32 H 6.949335 6.735841 7.866340 9.085262 9.257652 33 H 6.601847 6.645705 7.916615 9.054274 9.041922 34 H 6.614610 6.761961 8.021461 9.075621 8.984979 11 12 13 14 15 11 C 0.000000 12 H 1.068152 0.000000 13 H 2.135776 2.353551 0.000000 14 H 3.404812 4.226226 2.493399 0.000000 15 H 3.826704 4.890789 4.276438 2.498067 0.000000 16 H 3.366088 4.306534 4.899581 4.236016 2.356970 17 C 3.254942 3.020367 5.261673 6.520118 6.064384 18 C 4.622996 4.334870 6.626839 7.874203 7.235833 19 C 5.596789 5.102540 7.441406 8.945577 8.505922 20 C 5.567770 4.889428 7.153660 8.923043 8.833387 21 C 4.499646 3.763323 5.919724 7.776500 7.927756 22 C 3.215085 2.640142 4.864262 6.519995 6.547094 23 H 2.595874 1.988151 3.982095 5.731196 6.047582 24 H 4.862262 4.029258 5.939554 7.965835 8.402300 25 H 6.553677 5.808684 8.017060 9.891620 9.890629 26 H 6.604833 6.135953 8.482391 9.935966 9.367432 27 H 5.157314 5.024767 7.238735 8.244363 7.319513 28 H 3.863725 4.508801 5.789303 5.687358 4.052976 29 H 5.556290 5.702580 7.646524 8.193469 6.865084 30 H 5.665114 5.916180 7.789330 8.171955 6.667089 31 O 6.060796 6.700479 7.914515 7.476403 5.419864 32 H 8.306055 8.794436 10.273897 9.985684 7.913145 33 H 7.940528 8.301763 10.022349 10.035163 8.128210 34 H 7.868853 8.155946 9.917347 10.058927 8.297979 16 17 18 19 20 16 H 0.000000 17 C 4.272290 0.000000 18 C 5.222911 1.413421 0.000000 19 C 6.563411 2.468652 1.387775 0.000000 20 C 7.130323 2.881350 2.413458 1.387094 0.000000 21 C 6.483981 2.464218 2.739794 2.370305 1.384636 22 C 5.121128 1.409014 2.360569 2.746886 2.418087 23 H 4.971229 2.171906 3.359670 3.810558 3.341941 24 H 7.185973 3.425144 3.823168 3.363021 2.146056 25 H 8.209120 3.964495 3.400309 2.157564 1.083150 26 H 7.315631 3.431266 2.133422 1.084039 2.148797 27 H 5.143927 2.165980 1.068713 2.084509 3.346021 28 H 1.790947 3.463960 4.020861 5.407736 6.243106 29 H 4.606852 3.349340 2.772294 3.875274 5.130745 30 H 4.317210 3.330397 2.889758 3.962886 5.120334 31 O 3.396305 5.258663 5.343159 6.640905 7.734377 32 H 5.852970 6.752709 6.322431 7.350996 8.645000 33 H 5.858988 5.843067 5.223435 6.094520 7.384248 34 H 6.082312 5.859268 5.163209 6.041228 7.395823 21 22 23 24 25 21 C 0.000000 22 C 1.391191 0.000000 23 H 2.078404 1.067798 0.000000 24 H 1.083852 2.133266 2.356376 0.000000 25 H 2.155201 3.404196 4.228473 2.492554 0.000000 26 H 3.363042 3.830471 4.894486 4.275841 2.495904 27 H 3.806028 3.354493 4.291064 4.889802 4.235954 28 H 5.911391 4.672431 4.897043 6.800835 7.308721 29 H 5.457181 4.731780 5.488456 6.527699 6.025571 30 H 5.369336 4.628269 5.324490 6.401618 6.018088 31 O 7.691482 6.597319 6.975276 8.669112 8.730557 32 H 8.973891 8.144965 8.750602 10.028705 9.487426 33 H 7.832876 7.168491 7.873204 8.882555 8.155714 34 H 7.898943 7.241810 7.991776 8.979870 8.165206 26 27 28 29 30 26 H 0.000000 27 H 2.370532 0.000000 28 H 5.997852 3.676867 0.000000 29 H 3.997689 1.809997 2.848465 0.000000 30 H 4.161187 2.145824 2.863594 1.743751 0.000000 31 O 6.928320 4.611289 2.210814 3.093645 3.094411 32 H 7.266027 5.341753 4.497318 3.742248 3.738759 33 H 5.936409 4.264673 4.415816 3.102535 2.557384 34 H 5.824765 4.108365 4.410700 2.564481 3.101909 31 32 33 34 31 O 0.000000 32 H 2.518134 0.000000 33 H 3.095785 1.783328 0.000000 34 H 3.096805 1.783488 1.757948 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.512487 -2.186925 -0.009839 2 6 0 -2.999222 -2.174014 -0.032604 3 6 0 -2.349138 -0.784426 -0.016614 4 6 0 -0.851074 -0.847133 -0.034191 5 6 0 0.170715 0.044906 -0.009644 6 6 0 1.567543 -0.606488 -0.030623 7 6 0 1.734336 -1.962253 0.343356 8 6 0 2.959970 -2.607576 0.347946 9 6 0 4.121471 -1.942148 -0.025401 10 6 0 4.003996 -0.619517 -0.407261 11 6 0 2.765783 0.021838 -0.410097 12 1 0 2.792284 1.031841 -0.756708 13 1 0 4.878028 -0.057755 -0.716077 14 1 0 5.081532 -2.443661 -0.021039 15 1 0 2.998325 -3.647516 0.650763 16 1 0 0.902898 -2.568464 0.662536 17 6 0 -0.079023 1.541061 0.030003 18 6 0 -1.380090 2.053752 -0.175251 19 6 0 -1.683400 3.407864 -0.157795 20 6 0 -0.696791 4.355073 0.073350 21 6 0 0.591197 3.897566 0.294693 22 6 0 0.885739 2.538039 0.276156 23 1 0 1.903548 2.298033 0.492152 24 1 0 1.394027 4.598662 0.491326 25 1 0 -0.926627 5.413469 0.087001 26 1 0 -2.708756 3.715948 -0.327702 27 1 0 -2.203746 1.400158 -0.366440 28 1 0 -0.578050 -1.885087 -0.077246 29 1 0 -2.764563 -0.243546 -0.876156 30 1 0 -2.745727 -0.269787 0.867296 31 8 0 -2.356642 -3.198018 -0.054365 32 1 0 -4.874477 -3.212921 -0.018543 33 1 0 -4.883209 -1.673767 0.882118 34 1 0 -4.909502 -1.649177 -0.875461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3841120 0.3506359 0.1853856 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1164.6147941771 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.17D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 9.02D-07 NBFU= 577 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.000372 -0.000272 -0.002940 Ang= 0.34 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) = -732.841886975 A.U. after 16 cycles NFock= 16 Conv=0.13D-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 0.000060676 -0.000264951 -0.000052429 2 6 -0.000070700 0.001263862 0.000173264 3 6 0.001083287 0.000740521 -0.000151007 4 6 -0.001405524 -0.001975474 0.001769969 5 6 -0.000575874 -0.000379697 0.000119965 6 6 0.000444076 0.003740614 0.000836697 7 6 0.001723365 0.003111916 -0.002312284 8 6 -0.000508312 -0.000981980 0.001001505 9 6 -0.000750363 0.000218812 -0.000762375 10 6 0.001061761 -0.000525138 -0.000300298 11 6 0.001228090 -0.001761683 -0.002438661 12 1 0.009025874 -0.002622361 -0.005610183 13 1 -0.000074681 -0.000232379 -0.000043663 14 1 0.000068846 0.000208840 0.000017870 15 1 0.000048269 0.000174832 0.000075140 16 1 0.001972990 0.002020364 -0.003550460 17 6 0.001477671 -0.000573780 -0.000362299 18 6 -0.000304044 -0.001572970 0.001005795 19 6 0.000147348 0.000175371 -0.000194997 20 6 -0.000233228 0.000003045 -0.000205341 21 6 -0.000065412 0.000288585 0.000563623 22 6 -0.003275805 0.001753293 0.000593050 23 1 -0.007526856 0.001488005 0.007183828 24 1 -0.000019824 0.000169559 -0.000047217 25 1 -0.000010072 -0.000072783 0.000024121 26 1 0.000024178 -0.000130305 0.000027766 27 1 -0.001126528 -0.001290932 -0.000399326 28 1 -0.002687755 -0.002670813 0.003462637 29 1 -0.001884297 0.000245384 -0.000376011 30 1 0.002016119 -0.000242831 0.000231348 31 8 0.000135681 -0.000161269 -0.000260680 32 1 -0.000006122 -0.000064727 0.000006533 33 1 0.000001644 -0.000045862 0.000086901 34 1 0.000005524 -0.000033069 -0.000112783 ------------------------------------------------------------------- Cartesian Forces: Max 0.009025874 RMS 0.001906837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035371214 RMS 0.005384816 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-02 DEPred=-2.92D-03 R= 3.61D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-01 DXNew= 5.0454D-01 2.2245D+00 Trust test= 3.61D+00 RLast= 7.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.45703 0.00312 0.00391 0.00438 0.00535 Eigenvalues --- 0.00588 0.00948 0.01099 0.01380 0.01470 Eigenvalues --- 0.01587 0.01980 0.02019 0.02064 0.02077 Eigenvalues --- 0.02087 0.02090 0.02171 0.02179 0.02238 Eigenvalues --- 0.02245 0.02255 0.02256 0.02263 0.02267 Eigenvalues --- 0.02277 0.02290 0.02669 0.04765 0.06227 Eigenvalues --- 0.07250 0.07344 0.10056 0.13288 0.15992 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16400 0.21901 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22010 0.23436 Eigenvalues --- 0.23617 0.24985 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.28056 0.29040 0.30413 0.31002 Eigenvalues --- 0.32423 0.33983 0.34022 0.34283 0.34461 Eigenvalues --- 0.35043 0.35509 0.35515 0.35525 0.35534 Eigenvalues --- 0.35614 0.35615 0.36258 0.36606 0.36919 Eigenvalues --- 0.37382 0.37390 0.40725 0.41149 0.41574 Eigenvalues --- 0.41797 0.45050 0.45076 0.46541 0.46682 Eigenvalues --- 0.47405 0.47430 0.47982 0.48295 0.53626 Eigenvalues --- 1.00391 RFO step: Lambda=-4.67528995D-01 EMin=-4.57026813D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.29583358 RMS(Int)= 0.01924071 Iteration 2 RMS(Cart)= 0.20680642 RMS(Int)= 0.00513304 Iteration 3 RMS(Cart)= 0.01031843 RMS(Int)= 0.00015261 Iteration 4 RMS(Cart)= 0.00002657 RMS(Int)= 0.00015247 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86008 0.00007 0.00000 0.00045 0.00045 2.86053 R2 2.05605 0.00000 0.00000 0.00003 0.00003 2.05608 R3 2.06694 -0.00007 0.00000 0.00213 0.00213 2.06907 R4 2.06672 0.00007 0.00000 -0.00210 -0.00210 2.06463 R5 2.89925 -0.00006 0.00000 -0.00055 -0.00055 2.89870 R6 2.28490 -0.00025 0.00000 -0.00121 -0.00121 2.28370 R7 2.83360 0.00054 0.00000 0.00398 0.00398 2.83759 R8 2.07349 -0.00100 0.00000 -0.00666 -0.00666 2.06682 R9 2.07305 0.00065 0.00000 0.00414 0.00414 2.07719 R10 2.56362 -0.00175 0.00000 -0.00964 -0.00964 2.55399 R11 2.02980 0.00359 0.00000 0.02399 0.02399 2.05379 R12 2.91280 -0.01800 0.00000 -0.12781 -0.12781 2.78499 R13 2.86742 -0.01204 0.00000 -0.08328 -0.08328 2.78414 R14 2.67633 -0.00578 0.00000 -0.03501 -0.03475 2.64159 R15 2.65543 -0.00492 0.00000 -0.02926 -0.02898 2.62645 R16 2.61755 0.00096 0.00000 0.00520 0.00519 2.62274 R17 2.03587 0.00224 0.00000 0.01550 0.01550 2.05138 R18 2.62615 0.00310 0.00000 0.01859 0.01832 2.64447 R19 2.04811 0.00000 0.00000 0.00013 0.00013 2.04824 R20 2.61095 0.00400 0.00000 0.02377 0.02351 2.63446 R21 2.04689 -0.00002 0.00000 -0.00009 -0.00009 2.04680 R22 2.63515 -0.00092 0.00000 -0.00527 -0.00526 2.62989 R23 2.04831 -0.00001 0.00000 0.00026 0.00026 2.04856 R24 2.01851 0.00920 0.00000 0.06329 0.06329 2.08180 R25 2.67098 -0.00290 0.00000 -0.01734 -0.01718 2.65380 R26 2.66265 -0.00428 0.00000 -0.02610 -0.02597 2.63668 R27 2.62251 0.00049 0.00000 0.00280 0.00282 2.62534 R28 2.01958 0.00123 0.00000 0.00826 0.00826 2.02784 R29 2.62123 0.00281 0.00000 0.01671 0.01658 2.63781 R30 2.04854 0.00000 0.00000 0.00006 0.00006 2.04859 R31 2.61658 0.00259 0.00000 0.01550 0.01534 2.63192 R32 2.04686 -0.00002 0.00000 -0.00007 -0.00007 2.04679 R33 2.62897 -0.00069 0.00000 -0.00400 -0.00402 2.62495 R34 2.04818 -0.00002 0.00000 0.00015 0.00015 2.04833 R35 2.01785 0.00890 0.00000 0.06049 0.06049 2.07833 A1 1.91833 -0.00002 0.00000 -0.00025 -0.00025 1.91808 A2 1.92533 -0.00011 0.00000 -0.00098 -0.00098 1.92435 A3 1.92502 0.00015 0.00000 0.00140 0.00140 1.92641 A4 1.91365 0.00007 0.00000 0.00058 0.00058 1.91423 A5 1.91405 -0.00007 0.00000 -0.00056 -0.00056 1.91350 A6 1.86682 -0.00002 0.00000 -0.00019 -0.00019 1.86664 A7 2.01665 -0.00018 0.00000 -0.00145 -0.00145 2.01520 A8 2.12282 -0.00008 0.00000 -0.00061 -0.00061 2.12221 A9 2.14369 0.00026 0.00000 0.00207 0.00207 2.14576 A10 1.96636 0.00069 0.00000 0.00569 0.00569 1.97205 A11 1.85239 -0.00085 0.00000 -0.00774 -0.00774 1.84465 A12 1.85471 0.00043 0.00000 0.00449 0.00449 1.85920 A13 1.97108 0.00044 0.00000 0.00346 0.00347 1.97455 A14 1.97169 -0.00066 0.00000 -0.00520 -0.00521 1.96648 A15 1.83699 -0.00011 0.00000 -0.00122 -0.00121 1.83579 A16 2.38150 -0.00150 0.00000 -0.01188 -0.01188 2.36962 A17 1.87007 0.00347 0.00000 0.02869 0.02869 1.89876 A18 2.03162 -0.00197 0.00000 -0.01682 -0.01682 2.01480 A19 1.98715 0.01060 0.00000 0.07702 0.07702 2.06416 A20 2.12335 0.02478 0.00000 0.18369 0.18369 2.30704 A21 2.17268 -0.03537 0.00000 -0.26070 -0.26070 1.91198 A22 2.10329 0.00799 0.00000 0.05771 0.05744 2.16073 A23 2.19871 -0.01944 0.00000 -0.14127 -0.14155 2.05716 A24 1.98115 0.01145 0.00000 0.08358 0.08414 2.06528 A25 2.15444 -0.00599 0.00000 -0.04614 -0.04589 2.10855 A26 2.12469 -0.00054 0.00000 -0.00661 -0.00674 2.11795 A27 2.00396 0.00652 0.00000 0.05269 0.05256 2.05651 A28 2.11247 -0.00119 0.00000 -0.00752 -0.00782 2.10465 A29 2.07062 0.00064 0.00000 0.00412 0.00427 2.07489 A30 2.10010 0.00054 0.00000 0.00339 0.00354 2.10364 A31 2.05055 0.00253 0.00000 0.02212 0.02156 2.07211 A32 2.11533 -0.00127 0.00000 -0.01106 -0.01078 2.10455 A33 2.11730 -0.00127 0.00000 -0.01105 -0.01077 2.10653 A34 2.11337 -0.00200 0.00000 -0.01376 -0.01402 2.09936 A35 2.10170 0.00100 0.00000 0.00702 0.00714 2.10884 A36 2.06811 0.00100 0.00000 0.00674 0.00687 2.07497 A37 2.15432 -0.00481 0.00000 -0.03821 -0.03792 2.11640 A38 2.13127 -0.00356 0.00000 -0.02993 -0.03006 2.10121 A39 1.99712 0.00835 0.00000 0.06795 0.06778 2.06490 A40 2.10060 0.01737 0.00000 0.12911 0.12896 2.22956 A41 2.20130 -0.02588 0.00000 -0.19125 -0.19141 2.00989 A42 1.98121 0.00850 0.00000 0.06215 0.06245 2.04367 A43 2.15710 -0.00526 0.00000 -0.04033 -0.04015 2.11696 A44 2.11015 0.00204 0.00000 0.01536 0.01527 2.12541 A45 2.01589 0.00322 0.00000 0.02494 0.02484 2.04074 A46 2.10941 -0.00042 0.00000 -0.00180 -0.00191 2.10750 A47 2.07380 0.00023 0.00000 0.00100 0.00105 2.07486 A48 2.09997 0.00019 0.00000 0.00080 0.00086 2.10083 A49 2.05176 0.00194 0.00000 0.01675 0.01644 2.06820 A50 2.11582 -0.00097 0.00000 -0.00837 -0.00822 2.10760 A51 2.11558 -0.00098 0.00000 -0.00837 -0.00821 2.10736 A52 2.11497 -0.00184 0.00000 -0.01330 -0.01349 2.10148 A53 2.09935 0.00091 0.00000 0.00677 0.00687 2.10622 A54 2.06886 0.00092 0.00000 0.00652 0.00662 2.07548 A55 2.15176 -0.00293 0.00000 -0.02341 -0.02330 2.12846 A56 2.12816 -0.00417 0.00000 -0.03532 -0.03537 2.09279 A57 2.00288 0.00709 0.00000 0.05864 0.05858 2.06146 D1 -3.13681 -0.00011 0.00000 -0.00159 -0.00159 -3.13840 D2 -0.00208 0.00009 0.00000 0.00141 0.00141 -0.00068 D3 -1.02460 -0.00011 0.00000 -0.00166 -0.00166 -1.02626 D4 2.11013 0.00009 0.00000 0.00134 0.00134 2.11146 D5 1.03386 -0.00011 0.00000 -0.00163 -0.00163 1.03222 D6 -2.11461 0.00009 0.00000 0.00137 0.00136 -2.11324 D7 3.13699 0.00003 0.00000 0.00197 0.00198 3.13898 D8 -0.98053 0.00042 0.00000 0.00450 0.00450 -0.97603 D9 0.96894 0.00012 0.00000 0.00172 0.00171 0.97065 D10 0.00236 -0.00018 0.00000 -0.00106 -0.00104 0.00132 D11 2.16803 0.00022 0.00000 0.00147 0.00147 2.16949 D12 -2.16570 -0.00009 0.00000 -0.00130 -0.00131 -2.16701 D13 -3.11918 0.00105 0.00000 0.01052 0.01053 -3.10865 D14 0.02215 0.00099 0.00000 0.01043 0.01043 0.03259 D15 1.06536 0.00133 0.00000 0.01394 0.01394 1.07930 D16 -2.07649 0.00128 0.00000 0.01385 0.01384 -2.06265 D17 -1.01705 0.00163 0.00000 0.01678 0.01678 -1.00027 D18 2.12428 0.00158 0.00000 0.01669 0.01668 2.14097 D19 3.12842 -0.00068 0.00000 -0.00648 -0.00682 3.12159 D20 -0.01652 -0.00036 0.00000 -0.00264 -0.00229 -0.01881 D21 -0.01289 -0.00062 0.00000 -0.00638 -0.00673 -0.01962 D22 3.12535 -0.00031 0.00000 -0.00254 -0.00220 3.12316 D23 -0.34579 -0.00533 0.00000 -0.04042 -0.04068 -0.38647 D24 2.78598 -0.00511 0.00000 -0.03695 -0.03728 2.74870 D25 2.79926 -0.00579 0.00000 -0.04540 -0.04507 2.75419 D26 -0.35215 -0.00557 0.00000 -0.04193 -0.04167 -0.39383 D27 -0.17956 -0.00407 0.00000 -0.03096 -0.03078 -0.21034 D28 2.94816 -0.00419 0.00000 -0.02973 -0.02966 2.91850 D29 2.95833 -0.00361 0.00000 -0.02590 -0.02596 2.93236 D30 -0.19715 -0.00373 0.00000 -0.02467 -0.02484 -0.22199 D31 -3.14055 -0.00044 0.00000 -0.00516 -0.00487 3.13777 D32 -0.01438 -0.00107 0.00000 -0.00991 -0.00967 -0.02405 D33 0.00971 -0.00046 0.00000 -0.00702 -0.00708 0.00262 D34 3.13587 -0.00109 0.00000 -0.01178 -0.01188 3.12399 D35 3.13999 0.00043 0.00000 0.00310 0.00325 -3.13994 D36 -0.03650 -0.00027 0.00000 -0.00250 -0.00216 -0.03866 D37 -0.01082 0.00063 0.00000 0.00634 0.00641 -0.00441 D38 3.09586 -0.00007 0.00000 0.00074 0.00100 3.09687 D39 -0.00134 0.00012 0.00000 0.00387 0.00374 0.00240 D40 3.13919 -0.00016 0.00000 0.00020 0.00007 3.13926 D41 -3.12848 0.00076 0.00000 0.00874 0.00882 -3.11966 D42 0.01205 0.00048 0.00000 0.00508 0.00514 0.01720 D43 -0.00659 0.00016 0.00000 0.00107 0.00097 -0.00563 D44 3.13960 -0.00008 0.00000 -0.00192 -0.00191 3.13770 D45 3.13608 0.00045 0.00000 0.00479 0.00470 3.14078 D46 -0.00091 0.00020 0.00000 0.00181 0.00183 0.00091 D47 0.00551 0.00000 0.00000 -0.00173 -0.00166 0.00386 D48 -3.13201 0.00002 0.00000 -0.00044 -0.00025 -3.13226 D49 -3.14069 0.00025 0.00000 0.00127 0.00122 -3.13947 D50 0.00497 0.00027 0.00000 0.00255 0.00263 0.00760 D51 0.00363 -0.00048 0.00000 -0.00261 -0.00246 0.00117 D52 -3.10549 0.00037 0.00000 0.00421 0.00457 -3.10092 D53 3.14124 -0.00050 0.00000 -0.00387 -0.00384 3.13740 D54 0.03211 0.00035 0.00000 0.00295 0.00319 0.03530 D55 -3.13776 -0.00041 0.00000 -0.00365 -0.00346 -3.14121 D56 -0.00636 -0.00089 0.00000 -0.00722 -0.00708 -0.01344 D57 0.01606 -0.00003 0.00000 -0.00270 -0.00271 0.01335 D58 -3.13572 -0.00050 0.00000 -0.00627 -0.00633 3.14113 D59 3.13792 0.00028 0.00000 0.00113 0.00122 3.13914 D60 -0.03507 -0.00009 0.00000 -0.00136 -0.00119 -0.03626 D61 -0.01673 0.00025 0.00000 0.00292 0.00295 -0.01379 D62 3.09346 -0.00012 0.00000 0.00043 0.00054 3.09400 D63 -0.00399 -0.00013 0.00000 0.00092 0.00091 -0.00308 D64 3.13841 -0.00018 0.00000 -0.00015 -0.00018 3.13823 D65 -3.13589 0.00032 0.00000 0.00434 0.00439 -3.13150 D66 0.00651 0.00027 0.00000 0.00327 0.00330 0.00981 D67 -0.00859 0.00016 0.00000 0.00139 0.00135 -0.00724 D68 3.14020 0.00006 0.00000 -0.00015 -0.00015 3.14005 D69 3.13219 0.00021 0.00000 0.00248 0.00246 3.13465 D70 -0.00222 0.00011 0.00000 0.00094 0.00096 -0.00125 D71 0.00791 0.00007 0.00000 -0.00105 -0.00103 0.00687 D72 -3.12916 0.00005 0.00000 -0.00025 -0.00018 -3.12934 D73 -3.14087 0.00017 0.00000 0.00048 0.00046 -3.14041 D74 0.00524 0.00015 0.00000 0.00129 0.00132 0.00656 D75 0.00544 -0.00034 0.00000 -0.00162 -0.00157 0.00387 D76 -3.10681 0.00018 0.00000 0.00214 0.00231 -3.10450 D77 -3.14060 -0.00032 0.00000 -0.00241 -0.00241 3.14017 D78 0.03034 0.00020 0.00000 0.00135 0.00147 0.03181 Item Value Threshold Converged? Maximum Force 0.035371 0.000450 NO RMS Force 0.005385 0.000300 NO Maximum Displacement 2.046319 0.001800 NO RMS Displacement 0.496498 0.001200 NO Predicted change in Energy=-9.706592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298843 -0.062692 -0.193433 2 6 0 -0.253822 -0.058167 1.319619 3 6 0 1.150107 -0.059103 1.937613 4 6 0 1.129978 -0.050868 3.439043 5 6 0 2.059238 -0.017321 4.419824 6 6 0 1.596847 0.003061 5.819012 7 6 0 0.324674 0.429187 6.211469 8 6 0 -0.047687 0.418215 7.548437 9 6 0 0.846018 -0.017976 8.532982 10 6 0 2.114059 -0.447252 8.144019 11 6 0 2.477866 -0.434676 6.800795 12 1 0 3.473563 -0.817394 6.525603 13 1 0 2.830253 -0.800200 8.877275 14 1 0 0.556572 -0.023106 9.576696 15 1 0 -1.041189 0.757472 7.817988 16 1 0 -0.396377 0.795880 5.487575 17 6 0 3.531991 0.005963 4.386941 18 6 0 4.371172 -0.233062 3.286586 19 6 0 5.753966 -0.176170 3.407865 20 6 0 6.351165 0.125452 4.632947 21 6 0 5.529297 0.376695 5.728928 22 6 0 4.147507 0.318289 5.599529 23 1 0 3.533932 0.558121 6.480201 24 1 0 5.955266 0.625465 6.694106 25 1 0 7.429250 0.168433 4.727938 26 1 0 6.364688 -0.370537 2.533539 27 1 0 3.977972 -0.479597 2.319051 28 1 0 0.096934 -0.079397 3.775471 29 1 0 1.656772 -0.933547 1.519460 30 1 0 1.677772 0.808212 1.516212 31 8 0 -1.263882 -0.050127 1.983048 32 1 0 -1.332466 -0.058382 -0.533164 33 1 0 0.223517 0.813667 -0.590859 34 1 0 0.213163 -0.944137 -0.586596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513729 0.000000 3 C 2.576981 1.533927 0.000000 4 C 3.903402 2.531188 1.501587 0.000000 5 C 5.181192 3.868227 2.643792 1.351511 0.000000 6 C 6.304559 4.865517 3.907518 2.425929 1.473753 7 C 6.453952 4.949987 4.380138 2.926656 2.533392 8 C 7.760857 6.250408 5.757072 4.300471 3.796978 9 C 8.801309 7.296840 6.602503 5.101954 4.288353 10 C 8.688101 7.233994 6.292800 4.823105 3.749330 11 C 7.534435 6.135728 5.055149 3.642182 2.453254 12 H 7.742485 6.447642 5.198375 3.950545 2.659838 13 H 9.623560 8.196358 7.178511 5.746895 4.590886 14 H 9.807585 8.296824 7.662191 6.164443 5.371347 15 H 8.087436 6.596515 6.328300 4.954043 4.664812 16 H 5.746348 4.256944 3.965455 2.691325 2.798470 17 C 5.971585 4.872879 3.417135 2.582906 1.473304 18 C 5.826543 5.028928 3.496463 3.249889 2.583759 19 C 7.044056 6.361463 4.834343 4.625791 3.834098 20 C 8.219000 7.391733 5.860878 5.358852 4.299587 21 C 8.320735 7.285298 5.808725 4.977991 3.729653 22 C 7.312564 6.150694 4.747258 3.729539 2.421819 23 H 7.720943 6.431057 5.167077 3.924093 2.598270 24 H 9.328754 8.240463 6.795764 5.859716 4.556816 25 H 9.164974 8.408185 6.874978 6.433520 5.382051 26 H 7.206511 6.736160 5.257754 5.322060 4.713782 27 H 4.977704 4.368587 2.884291 3.090188 2.882445 28 H 3.988624 2.480865 2.118326 1.086820 2.066320 29 H 2.741683 2.111065 1.093716 2.177483 3.068152 30 H 2.754700 2.126104 1.099202 2.176091 3.042693 31 O 2.380867 1.208480 2.414432 2.801871 4.120931 32 H 1.088031 2.143893 3.502557 4.673554 6.003118 33 H 1.094904 2.153572 2.830807 4.220095 5.400681 34 H 1.092553 2.153294 2.834216 4.224245 5.415831 6 7 8 9 10 6 C 0.000000 7 C 1.397867 0.000000 8 C 2.422345 1.387896 0.000000 9 C 2.815994 2.420987 1.399393 0.000000 10 C 2.424035 2.775751 2.403518 1.394094 0.000000 11 C 1.389858 2.393700 2.768539 2.415996 1.391677 12 H 2.166674 3.401198 3.869382 3.401857 2.145815 13 H 3.394037 3.859513 3.396009 2.160462 1.084053 14 H 3.899108 3.403395 2.161881 1.083118 2.158293 15 H 3.394743 2.134070 1.083882 2.161964 3.393118 16 H 2.170566 1.085542 2.123998 3.388276 3.860617 17 C 2.407409 3.714149 4.793652 4.940109 4.041234 18 C 3.763750 5.036632 6.173641 6.324369 5.360512 19 C 4.809094 6.140347 7.152398 7.097873 5.979428 20 C 4.901558 6.237194 7.037834 6.748147 5.532512 21 C 3.951187 5.227208 5.866437 5.472804 4.263262 22 C 2.579420 3.873089 4.626864 4.429226 3.345951 23 H 2.120745 3.223070 3.740147 3.430843 2.407302 24 H 4.488763 5.654647 6.066982 5.468079 4.243564 25 H 5.935883 7.262497 7.995135 7.606053 6.348222 26 H 5.802260 7.116776 8.178624 8.159249 7.039263 27 H 4.260568 5.415108 6.660216 6.973892 6.116001 28 H 2.536256 2.498921 3.808385 4.816514 4.825797 29 H 4.400792 5.064235 6.409446 7.119345 6.658105 30 H 4.378231 4.901018 6.286258 7.114033 6.759760 31 O 4.785522 4.542334 5.715945 6.881450 7.037453 32 H 6.995341 6.962321 8.196955 9.324293 9.344691 33 H 6.605268 6.813936 8.153408 9.182789 9.025639 34 H 6.621448 6.936292 8.252442 9.188307 8.948963 11 12 13 14 15 11 C 0.000000 12 H 1.101642 0.000000 13 H 2.137652 2.438136 0.000000 14 H 3.400939 4.295218 2.502536 0.000000 15 H 3.852226 4.953125 4.305403 2.501040 0.000000 16 H 3.391178 4.319328 4.944560 4.277822 2.418281 17 C 2.670587 2.292424 4.615781 5.982267 5.766353 18 C 3.996864 3.411506 5.826824 7.359398 7.128002 19 C 4.723519 3.915571 6.233134 8.067887 8.154447 20 C 4.473898 3.570953 5.591778 7.618401 8.074085 21 C 3.334435 2.507306 4.310686 6.300250 6.905103 22 C 2.190365 1.612945 3.705374 5.369285 5.660124 23 H 1.484488 1.377588 2.843619 4.334834 4.770865 24 H 3.636976 2.875602 4.069945 6.154337 7.087378 25 H 5.401544 4.455437 6.269451 8.413135 9.035691 26 H 5.772433 4.949229 7.274602 9.135698 9.167597 27 H 4.726348 4.250131 6.665610 8.036652 7.547227 28 H 3.866218 4.416954 5.832580 5.819677 4.282244 29 H 5.368013 5.326883 7.451998 8.182811 7.057619 30 H 5.487416 5.564302 7.622365 8.180439 6.863505 31 O 6.112220 6.608092 8.053255 7.808859 5.894771 32 H 8.273281 8.573226 10.316728 10.284891 8.395963 33 H 7.827962 7.991695 9.952146 10.207365 8.503608 34 H 7.743511 7.824937 9.820119 10.210717 8.666366 16 17 18 19 20 16 H 0.000000 17 C 4.155411 0.000000 18 C 5.350944 1.404328 0.000000 19 C 6.564815 2.434941 1.389268 0.000000 20 C 6.834413 2.832409 2.421073 1.395868 0.000000 21 C 5.945383 2.434667 2.770936 2.396553 1.392755 22 C 4.570285 1.395270 2.388246 2.761991 2.414038 23 H 4.060685 2.164860 3.395013 3.860956 3.396521 24 H 6.467467 3.402801 3.854557 3.388587 2.157574 25 H 7.887406 3.915521 3.404487 2.160537 1.083115 26 H 7.469864 3.406028 2.135436 1.084070 2.157244 27 H 5.549894 2.170446 1.073085 2.105170 3.369309 28 H 1.985136 3.490099 4.304850 5.669789 6.316062 29 H 4.790853 3.552685 3.313817 4.574570 5.731720 30 H 4.480399 3.510386 3.387164 4.600295 5.658692 31 O 3.708099 5.364908 5.786753 7.162135 8.064845 32 H 6.152668 6.919141 6.866767 8.109445 9.260707 33 H 6.109987 6.031324 5.773497 6.896046 8.081452 34 H 6.347815 6.054203 5.726798 6.873572 8.127898 21 22 23 24 25 21 C 0.000000 22 C 1.389064 0.000000 23 H 2.139815 1.099807 0.000000 24 H 1.083931 2.135521 2.431697 0.000000 25 H 2.157586 3.398818 4.289030 2.499464 0.000000 26 H 3.386258 3.845864 4.944869 4.297670 2.497833 27 H 3.842799 3.380370 4.311519 4.926658 4.258404 28 H 5.790904 4.460098 4.419835 6.582956 7.398072 29 H 5.867947 4.941439 5.509787 6.905399 6.695536 30 H 5.724283 4.797196 5.305568 6.718700 6.618459 31 O 7.769238 6.519033 6.604041 8.646767 9.118812 32 H 9.299832 8.232977 8.558574 10.286502 10.222441 33 H 8.263289 7.346019 7.811788 9.271412 8.979339 34 H 8.360127 7.439148 7.951346 9.404468 9.030726 26 27 28 29 30 26 H 0.000000 27 H 2.398815 0.000000 28 H 6.396241 4.164586 0.000000 29 H 4.848692 2.496675 2.872673 0.000000 30 H 4.938784 2.755707 2.896748 1.741889 0.000000 31 O 7.655115 5.270140 2.250657 3.086351 3.099679 32 H 8.291459 6.042624 4.539600 3.730244 3.743322 33 H 6.991294 4.923012 4.458523 3.091994 2.560203 34 H 6.921382 4.778323 4.448473 2.553349 3.104451 31 32 33 34 31 O 0.000000 32 H 2.517160 0.000000 33 H 3.095722 1.784623 0.000000 34 H 3.095801 1.782241 1.757840 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -5.271027 0.536882 -0.002887 2 6 0 -3.980887 -0.254596 -0.024697 3 6 0 -2.694516 0.580979 -0.024718 4 6 0 -1.449770 -0.258681 -0.043163 5 6 0 -0.119817 -0.019458 -0.019111 6 6 0 0.797130 -1.173186 -0.027333 7 6 0 0.432369 -2.459340 0.381066 8 6 0 1.346308 -3.503154 0.343354 9 6 0 2.655153 -3.287875 -0.102608 10 6 0 3.020539 -2.007039 -0.514252 11 6 0 2.096695 -0.966978 -0.474899 12 1 0 2.408425 0.022964 -0.844297 13 1 0 4.022768 -1.803924 -0.874046 14 1 0 3.369341 -4.101757 -0.128603 15 1 0 1.030622 -4.487443 0.669418 16 1 0 -0.564553 -2.671878 0.754396 17 6 0 0.660173 1.229912 0.017155 18 6 0 0.197461 2.538685 -0.195327 19 6 0 1.057414 3.627784 -0.128939 20 6 0 2.412394 3.450943 0.156026 21 6 0 2.881062 2.158842 0.380948 22 6 0 2.014853 1.075056 0.313197 23 1 0 2.417506 0.075329 0.532265 24 1 0 3.924284 1.982086 0.616216 25 1 0 3.083201 4.299835 0.206404 26 1 0 0.658965 4.620889 -0.302687 27 1 0 -0.829748 2.744101 -0.428045 28 1 0 -1.734931 -1.306535 -0.086329 29 1 0 -2.775391 1.248474 -0.887344 30 1 0 -2.748917 1.238690 0.854316 31 8 0 -3.979597 -1.463013 -0.036881 32 1 0 -6.121667 -0.141512 -0.001287 33 1 0 -5.308192 1.176868 0.884722 34 1 0 -5.328145 1.195268 -0.872909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4762112 0.3147442 0.1923410 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1186.5499822646 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 8.87D-07 NBFU= 577 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.956904 -0.011091 -0.005477 0.290142 Ang= -33.76 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) = -732.754714019 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0036 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 0.000059050 0.000916024 -0.000293580 2 6 0.001386258 0.001304190 -0.000449690 3 6 0.005844180 0.003504892 0.003211250 4 6 -0.006910541 -0.001998195 -0.001026034 5 6 -0.003749137 0.000430720 -0.008183007 6 6 -0.021453495 -0.005887250 -0.004752077 7 6 0.001616741 0.002779948 0.003643108 8 6 0.001100292 -0.001664083 0.006874955 9 6 -0.000047204 0.004229079 -0.006072398 10 6 -0.005200496 -0.000498577 0.003758022 11 6 -0.040956543 -0.063276969 0.045484781 12 1 -0.043028707 -0.042468719 0.023139217 13 1 -0.001628335 -0.001265341 0.001238013 14 1 -0.000027804 0.000122977 0.000174644 15 1 0.000460094 -0.000371256 0.001307765 16 1 0.003577021 -0.000827047 -0.000358316 17 6 0.001635626 0.006199405 -0.014382369 18 6 -0.000355437 -0.001516401 0.005744004 19 6 0.003721444 0.000747483 0.002003545 20 6 -0.004395963 -0.003675647 -0.001046822 21 6 0.004703422 -0.000531359 -0.003421444 22 6 0.056854083 0.057830814 -0.021602656 23 1 0.043473550 0.050922736 -0.032137553 24 1 0.001671212 0.001690751 -0.000505845 25 1 0.000297088 0.000036772 -0.000316462 26 1 0.000536605 0.000324780 0.000680930 27 1 -0.006904008 -0.001076789 -0.004796870 28 1 0.002990398 -0.001955985 0.001169048 29 1 0.003240545 -0.001767932 0.000145882 30 1 0.001543164 -0.000970555 0.000334082 31 8 0.000053746 -0.000130809 0.000459337 32 1 -0.000019225 0.000027658 -0.000020889 33 1 -0.000429469 -0.000613975 0.000260785 34 1 0.000341845 -0.000571340 -0.000263358 ------------------------------------------------------------------- Cartesian Forces: Max 0.063276969 RMS 0.015930883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.357469539 RMS 0.051007166 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 DE= 8.72D-02 DEPred=-9.71D-02 R=-8.98D-01 Trust test=-8.98D-01 RLast= 5.16D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00370 0.00406 0.00462 0.00588 Eigenvalues --- 0.00875 0.01319 0.01415 0.01487 0.01571 Eigenvalues --- 0.01975 0.02015 0.02056 0.02069 0.02091 Eigenvalues --- 0.02094 0.02162 0.02179 0.02237 0.02245 Eigenvalues --- 0.02255 0.02256 0.02263 0.02267 0.02277 Eigenvalues --- 0.02290 0.02667 0.04727 0.06217 0.07251 Eigenvalues --- 0.07342 0.10106 0.13314 0.15887 0.15989 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16124 0.21804 0.21911 0.22000 Eigenvalues --- 0.22000 0.22000 0.22006 0.23169 0.23478 Eigenvalues --- 0.24743 0.24994 0.24999 0.25000 0.25000 Eigenvalues --- 0.27923 0.29040 0.30407 0.31002 0.32422 Eigenvalues --- 0.33981 0.34020 0.34281 0.34460 0.35043 Eigenvalues --- 0.35509 0.35515 0.35524 0.35534 0.35614 Eigenvalues --- 0.35615 0.36161 0.36475 0.36862 0.37376 Eigenvalues --- 0.37387 0.40614 0.41074 0.41693 0.41905 Eigenvalues --- 0.44979 0.45044 0.46539 0.46677 0.47404 Eigenvalues --- 0.47431 0.47982 0.48280 0.53584 1.00391 Eigenvalues --- 1.78503 RFO step: Lambda=-6.26326206D-02 EMin= 3.10392534D-03 Quartic linear search produced a step of -0.80567. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.23991061 RMS(Int)= 0.01036480 Iteration 2 RMS(Cart)= 0.02268033 RMS(Int)= 0.00026424 Iteration 3 RMS(Cart)= 0.00028232 RMS(Int)= 0.00025496 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00025496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86053 0.00032 -0.00036 0.00042 0.00006 2.86059 R2 2.05608 0.00003 -0.00002 0.00003 0.00001 2.05609 R3 2.06907 -0.00079 -0.00171 0.00016 -0.00156 2.06751 R4 2.06463 0.00072 0.00169 -0.00016 0.00153 2.06616 R5 2.89870 -0.00115 0.00044 -0.00064 -0.00019 2.89851 R6 2.28370 0.00021 0.00097 -0.00076 0.00021 2.28391 R7 2.83759 -0.00323 -0.00321 0.00215 -0.00106 2.83653 R8 2.06682 0.00286 0.00537 -0.00446 0.00091 2.06773 R9 2.07719 -0.00015 -0.00334 0.00321 -0.00013 2.07706 R10 2.55399 -0.00807 0.00776 -0.00820 -0.00044 2.55355 R11 2.05379 -0.00243 -0.01933 0.01725 -0.00208 2.05171 R12 2.78499 0.10229 0.10298 -0.07332 0.02965 2.81464 R13 2.78414 0.10451 0.06709 -0.03958 0.02751 2.81166 R14 2.64159 0.01200 0.02800 -0.02390 0.00392 2.64550 R15 2.62645 0.04360 0.02335 -0.01425 0.00893 2.63538 R16 2.62274 0.00171 -0.00418 0.00417 -0.00001 2.62274 R17 2.05138 -0.00242 -0.01249 0.01074 -0.00175 2.04963 R18 2.64447 -0.02088 -0.01476 0.00996 -0.00462 2.63985 R19 2.04824 -0.00021 -0.00011 -0.00000 -0.00011 2.04813 R20 2.63446 -0.01525 -0.01894 0.01471 -0.00405 2.63041 R21 2.04680 0.00018 0.00008 -0.00004 0.00003 2.04683 R22 2.62989 0.00682 0.00424 -0.00277 0.00146 2.63135 R23 2.04856 0.00017 -0.00021 0.00007 -0.00013 2.04843 R24 2.08180 -0.02992 -0.05099 0.03980 -0.01119 2.07061 R25 2.65380 0.01065 0.01384 -0.01105 0.00269 2.65649 R26 2.63668 0.03877 0.02093 -0.01253 0.00834 2.64502 R27 2.62534 -0.00119 -0.00227 0.00190 -0.00040 2.62494 R28 2.02784 0.00710 -0.00666 0.00744 0.00078 2.02862 R29 2.63781 -0.02103 -0.01336 0.00874 -0.00455 2.63326 R30 2.04859 -0.00030 -0.00005 -0.00004 -0.00009 2.04850 R31 2.63192 -0.01595 -0.01236 0.00860 -0.00367 2.62826 R32 2.04679 0.00027 0.00005 -0.00002 0.00004 2.04683 R33 2.62495 0.00749 0.00324 -0.00176 0.00150 2.62645 R34 2.04833 0.00059 -0.00012 0.00011 -0.00001 2.04832 R35 2.07833 -0.03888 -0.04873 0.03634 -0.01240 2.06594 A1 1.91808 0.00000 0.00020 -0.00015 0.00005 1.91813 A2 1.92435 0.00003 0.00079 -0.00076 0.00002 1.92437 A3 1.92641 0.00001 -0.00113 0.00105 -0.00008 1.92633 A4 1.91423 -0.00005 -0.00046 0.00044 -0.00002 1.91420 A5 1.91350 0.00000 0.00045 -0.00047 -0.00002 1.91348 A6 1.86664 -0.00000 0.00015 -0.00010 0.00005 1.86669 A7 2.01520 0.00041 0.00117 -0.00095 0.00021 2.01542 A8 2.12221 0.00027 0.00049 -0.00040 0.00009 2.12231 A9 2.14576 -0.00068 -0.00167 0.00136 -0.00031 2.14545 A10 1.97205 0.00212 -0.00458 0.00520 0.00062 1.97267 A11 1.84465 0.00135 0.00623 -0.00495 0.00128 1.84594 A12 1.85920 0.00001 -0.00362 0.00369 0.00007 1.85927 A13 1.97455 -0.00210 -0.00280 0.00250 -0.00030 1.97425 A14 1.96648 -0.00086 0.00420 -0.00496 -0.00075 1.96573 A15 1.83579 -0.00047 0.00097 -0.00185 -0.00089 1.83490 A16 2.36962 -0.02523 0.00957 -0.01679 -0.00722 2.36240 A17 1.89876 0.01468 -0.02312 0.02772 0.00460 1.90336 A18 2.01480 0.01055 0.01355 -0.01093 0.00262 2.01742 A19 2.06416 -0.15630 -0.06205 0.01817 -0.04389 2.02027 A20 2.30704 -0.20116 -0.14799 0.08808 -0.05993 2.24711 A21 1.91198 0.35747 0.21004 -0.10624 0.10379 2.01577 A22 2.16073 -0.11428 -0.04628 0.01428 -0.03208 2.12865 A23 2.05716 0.16875 0.11405 -0.06588 0.04799 2.10515 A24 2.06528 -0.05469 -0.06779 0.05137 -0.01707 2.04821 A25 2.10855 0.03290 0.03697 -0.02627 0.01052 2.11907 A26 2.11795 -0.01938 0.00543 -0.01211 -0.00660 2.11135 A27 2.05651 -0.01363 -0.04234 0.03811 -0.00417 2.05235 A28 2.10465 0.00283 0.00630 -0.00620 0.00030 2.10495 A29 2.07489 0.00002 -0.00344 0.00398 0.00044 2.07533 A30 2.10364 -0.00284 -0.00285 0.00222 -0.00073 2.10291 A31 2.07211 -0.00631 -0.01737 0.01385 -0.00315 2.06895 A32 2.10455 0.00312 0.00869 -0.00694 0.00154 2.10608 A33 2.10653 0.00318 0.00868 -0.00692 0.00154 2.10807 A34 2.09936 0.00858 0.01129 -0.00893 0.00256 2.10192 A35 2.10884 -0.00618 -0.00576 0.00373 -0.00213 2.10671 A36 2.07497 -0.00243 -0.00553 0.00518 -0.00046 2.07451 A37 2.11640 0.01659 0.03055 -0.02391 0.00640 2.12280 A38 2.10121 0.01359 0.02422 -0.02045 0.00376 2.10497 A39 2.06490 -0.03091 -0.05461 0.04329 -0.01133 2.05356 A40 2.22956 -0.15877 -0.10390 0.05672 -0.04735 2.18222 A41 2.00989 0.21528 0.15421 -0.09072 0.06315 2.07305 A42 2.04367 -0.05694 -0.05032 0.03351 -0.01729 2.02638 A43 2.11696 0.03667 0.03234 -0.02067 0.01152 2.12848 A44 2.12541 -0.02309 -0.01230 0.00445 -0.00779 2.11763 A45 2.04074 -0.01366 -0.02002 0.01607 -0.00391 2.03683 A46 2.10750 0.00158 0.00154 -0.00188 -0.00029 2.10721 A47 2.07486 0.00009 -0.00085 0.00138 0.00051 2.07537 A48 2.10083 -0.00167 -0.00069 0.00049 -0.00022 2.10060 A49 2.06820 -0.00862 -0.01325 0.00936 -0.00374 2.06447 A50 2.10760 0.00393 0.00662 -0.00481 0.00171 2.10931 A51 2.10736 0.00463 0.00662 -0.00461 0.00190 2.10926 A52 2.10148 0.00964 0.01087 -0.00807 0.00293 2.10440 A53 2.10622 -0.00654 -0.00553 0.00336 -0.00225 2.10397 A54 2.07548 -0.00313 -0.00533 0.00468 -0.00072 2.07476 A55 2.12846 0.01732 0.01877 -0.01260 0.00607 2.13453 A56 2.09279 0.01834 0.02850 -0.02190 0.00651 2.09930 A57 2.06146 -0.03632 -0.04719 0.03368 -0.01362 2.04784 D1 -3.13840 -0.00007 0.00128 -0.00125 0.00003 -3.13837 D2 -0.00068 0.00008 -0.00114 0.00106 -0.00007 -0.00075 D3 -1.02626 -0.00011 0.00134 -0.00129 0.00005 -1.02621 D4 2.11146 0.00004 -0.00108 0.00102 -0.00005 2.11141 D5 1.03222 -0.00008 0.00131 -0.00124 0.00007 1.03230 D6 -2.11324 0.00007 -0.00110 0.00107 -0.00003 -2.11327 D7 3.13898 0.00035 -0.00160 0.00113 -0.00048 3.13850 D8 -0.97603 -0.00000 -0.00362 0.00406 0.00044 -0.97560 D9 0.97065 0.00006 -0.00138 0.00139 0.00002 0.97067 D10 0.00132 0.00019 0.00084 -0.00121 -0.00038 0.00094 D11 2.16949 -0.00016 -0.00118 0.00172 0.00054 2.17003 D12 -2.16701 -0.00010 0.00106 -0.00095 0.00012 -2.16689 D13 -3.10865 0.00044 -0.00848 0.01373 0.00524 -3.10341 D14 0.03259 0.00079 -0.00841 0.01333 0.00492 0.03751 D15 1.07930 -0.00136 -0.01123 0.01454 0.00331 1.08262 D16 -2.06265 -0.00100 -0.01115 0.01414 0.00300 -2.05965 D17 -1.00027 0.00138 -0.01352 0.01874 0.00523 -0.99504 D18 2.14097 0.00173 -0.01344 0.01835 0.00491 2.14588 D19 3.12159 0.00494 0.00550 -0.00243 0.00304 3.12464 D20 -0.01881 -0.00655 0.00185 -0.01037 -0.00850 -0.02730 D21 -0.01962 0.00457 0.00542 -0.00202 0.00337 -0.01625 D22 3.12316 -0.00692 0.00177 -0.00996 -0.00816 3.11500 D23 -0.38647 -0.08205 0.03278 -0.17706 -0.14411 -0.53058 D24 2.74870 -0.12329 0.03004 -0.22124 -0.19135 2.55735 D25 2.75419 -0.07331 0.03631 -0.17070 -0.13424 2.61995 D26 -0.39383 -0.11454 0.03357 -0.21488 -0.18148 -0.57530 D27 -0.21034 -0.07029 0.02480 -0.14288 -0.11792 -0.32826 D28 2.91850 -0.11190 0.02390 -0.19119 -0.16738 2.75112 D29 2.93236 -0.08079 0.02092 -0.15036 -0.12936 2.80301 D30 -0.22199 -0.12240 0.02001 -0.19867 -0.17882 -0.40080 D31 3.13777 -0.01556 0.00392 -0.02171 -0.01694 3.12083 D32 -0.02405 -0.02284 0.00779 -0.03704 -0.02858 -0.05263 D33 0.00262 0.02509 0.00571 0.02307 0.02860 0.03123 D34 3.12399 0.01781 0.00957 0.00774 0.01696 3.14096 D35 -3.13994 0.01712 -0.00262 0.02460 0.02281 -3.11713 D36 -0.03866 -0.00551 0.00174 -0.00601 -0.00388 -0.04255 D37 -0.00441 -0.02210 -0.00517 -0.01722 -0.02238 -0.02679 D38 3.09687 -0.04473 -0.00081 -0.04783 -0.04907 3.04779 D39 0.00240 -0.01083 -0.00301 -0.01185 -0.01466 -0.01226 D40 3.13926 -0.00807 -0.00005 -0.01137 -0.01138 3.12788 D41 -3.11966 -0.00371 -0.00710 0.00349 -0.00336 -3.12302 D42 0.01720 -0.00095 -0.00414 0.00397 -0.00008 0.01712 D43 -0.00563 -0.00702 -0.00078 -0.00563 -0.00647 -0.01210 D44 3.13770 0.00366 0.00153 0.00354 0.00495 -3.14053 D45 3.14078 -0.00983 -0.00379 -0.00612 -0.00981 3.13097 D46 0.00091 0.00085 -0.00147 0.00305 0.00162 0.00253 D47 0.00386 0.01006 0.00133 0.01146 0.01265 0.01651 D48 -3.13226 0.01606 0.00020 0.01774 0.01789 -3.11437 D49 -3.13947 -0.00064 -0.00099 0.00228 0.00121 -3.13826 D50 0.00760 0.00536 -0.00212 0.00856 0.00645 0.01405 D51 0.00117 0.00479 0.00198 -0.00002 0.00211 0.00329 D52 -3.10092 0.02598 -0.00368 0.03137 0.02772 -3.07320 D53 3.13740 -0.00111 0.00309 -0.00617 -0.00304 3.13436 D54 0.03530 0.02008 -0.00257 0.02522 0.02257 0.05787 D55 -3.14121 -0.01500 0.00279 -0.02165 -0.01753 3.12444 D56 -0.01344 -0.02246 0.00570 -0.03516 -0.02838 -0.04182 D57 0.01335 0.02561 0.00219 0.02824 0.03022 0.04357 D58 3.14113 0.01816 0.00510 0.01473 0.01937 -3.12269 D59 3.13914 0.01536 -0.00098 0.02056 0.02096 -3.12309 D60 -0.03626 -0.00855 0.00096 -0.00788 -0.00601 -0.04227 D61 -0.01379 -0.02266 -0.00237 -0.02204 -0.02444 -0.03822 D62 3.09400 -0.04657 -0.00043 -0.05049 -0.05140 3.04259 D63 -0.00308 -0.01130 -0.00073 -0.01457 -0.01513 -0.01821 D64 3.13823 -0.00832 0.00015 -0.01160 -0.01151 3.12672 D65 -3.13150 -0.00409 -0.00354 -0.00162 -0.00472 -3.13622 D66 0.00981 -0.00112 -0.00266 0.00135 -0.00110 0.00871 D67 -0.00724 -0.00747 -0.00109 -0.00614 -0.00739 -0.01463 D68 3.14005 0.00394 0.00012 0.00515 0.00511 -3.13802 D69 3.13465 -0.01049 -0.00198 -0.00915 -0.01107 3.12358 D70 -0.00125 0.00092 -0.00077 0.00213 0.00144 0.00018 D71 0.00687 0.01040 0.00083 0.01243 0.01312 0.01999 D72 -3.12934 0.01707 0.00014 0.01881 0.01904 -3.11029 D73 -3.14041 -0.00101 -0.00037 0.00114 0.00061 -3.13980 D74 0.00656 0.00566 -0.00107 0.00752 0.00654 0.01310 D75 0.00387 0.00535 0.00127 0.00183 0.00343 0.00730 D76 -3.10450 0.02785 -0.00186 0.03080 0.02928 -3.07522 D77 3.14017 -0.00122 0.00195 -0.00444 -0.00240 3.13777 D78 0.03181 0.02128 -0.00118 0.02453 0.02345 0.05525 Item Value Threshold Converged? Maximum Force 0.357470 0.000450 NO RMS Force 0.051007 0.000300 NO Maximum Displacement 0.862681 0.001800 NO RMS Displacement 0.252518 0.001200 NO Predicted change in Energy=-4.930967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189272 -0.055193 -0.102401 2 6 0 -0.163301 -0.068687 1.411075 3 6 0 1.232310 -0.050823 2.047133 4 6 0 1.193835 -0.061019 3.547630 5 6 0 2.117049 -0.016561 4.533357 6 6 0 1.581181 -0.030204 5.922998 7 6 0 0.334750 0.521551 6.242070 8 6 0 -0.164348 0.480949 7.536480 9 6 0 0.563665 -0.129488 8.560607 10 6 0 1.791394 -0.707482 8.250551 11 6 0 2.286269 -0.657113 6.949982 12 1 0 3.224896 -1.182847 6.742171 13 1 0 2.373742 -1.212369 9.012770 14 1 0 0.174724 -0.162636 9.570957 15 1 0 -1.128427 0.932100 7.740655 16 1 0 -0.262972 1.023114 5.488709 17 6 0 3.599719 0.032298 4.419158 18 6 0 4.333346 -0.329311 3.275841 19 6 0 5.718831 -0.239626 3.232630 20 6 0 6.436038 0.238079 4.327687 21 6 0 5.727664 0.638310 5.455686 22 6 0 4.341839 0.539038 5.492276 23 1 0 3.834001 0.927466 6.379076 24 1 0 6.246391 1.042719 6.317237 25 1 0 7.516156 0.311920 4.294923 26 1 0 6.235841 -0.544883 2.330066 27 1 0 3.847060 -0.710921 2.398175 28 1 0 0.160309 -0.117840 3.875320 29 1 0 1.762341 -0.910046 1.625153 30 1 0 1.748713 0.831428 1.643334 31 8 0 -1.181597 -0.087896 2.061766 32 1 0 -1.218438 -0.066135 -0.455269 33 1 0 0.320900 0.835060 -0.482119 34 1 0 0.344659 -0.922548 -0.499962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513759 0.000000 3 C 2.577093 1.533825 0.000000 4 C 3.903300 2.531155 1.501025 0.000000 5 C 5.177920 3.866698 2.639175 1.351280 0.000000 6 C 6.280173 4.837577 3.891590 2.406940 1.489445 7 C 6.392147 4.892336 4.327901 2.887459 2.527025 8 C 7.657713 6.150015 5.689144 4.248448 3.804081 9 C 8.695985 7.186654 6.548177 5.052894 4.317928 10 C 8.609317 7.141942 6.263081 4.784606 3.794860 11 C 7.498448 6.084910 5.051371 3.622808 2.505797 12 H 7.731514 6.414189 5.224487 3.948265 2.732473 13 H 9.539100 8.095082 7.153471 5.708374 4.643381 14 H 9.680801 8.167421 7.598613 6.109777 5.401054 15 H 7.960545 6.480480 6.241427 4.894960 4.660454 16 H 5.694619 4.222448 3.903032 2.658085 2.767331 17 C 5.899882 4.818618 3.352319 2.560576 1.487864 18 C 5.651702 4.874947 3.347194 3.162654 2.567319 19 C 6.786909 6.160094 4.644343 4.539463 3.835946 20 C 7.975364 7.221634 5.688864 5.308356 4.331375 21 C 8.147602 7.180682 5.683428 4.968435 3.783661 22 C 7.223883 6.109159 4.678260 3.748553 2.485540 23 H 7.691676 6.453819 5.146997 3.995580 2.691800 24 H 9.156142 8.147994 6.676124 5.866625 4.621230 25 H 8.879462 8.211912 6.683627 6.377247 5.414343 26 H 6.887581 6.482308 5.035819 5.209455 4.700857 27 H 4.793207 4.179692 2.719536 2.963650 2.834444 28 H 3.993544 2.485889 2.120365 1.085719 2.066907 29 H 2.742993 2.112300 1.094196 2.177146 3.062969 30 H 2.754900 2.126017 1.099133 2.175016 3.034302 31 O 2.381050 1.208592 2.414236 2.801998 4.122489 32 H 1.088034 2.143959 3.502630 4.673574 6.001193 33 H 1.094081 2.152997 2.830649 4.219462 5.395036 34 H 1.093363 2.153871 2.834699 4.224492 5.412622 6 7 8 9 10 6 C 0.000000 7 C 1.399939 0.000000 8 C 2.431351 1.387892 0.000000 9 C 2.828812 2.419063 1.396951 0.000000 10 C 2.433187 2.768814 2.397330 1.391953 0.000000 11 C 1.394582 2.387219 2.764903 2.416582 1.392451 12 H 2.168278 3.392346 3.858253 3.390933 2.134505 13 H 3.401816 3.852368 3.389492 2.157188 1.083982 14 H 3.911939 3.402236 2.160618 1.083135 2.157302 15 H 3.401747 2.134290 1.083824 2.159275 3.387268 16 H 2.167714 1.084615 2.120621 3.383545 3.852682 17 C 2.517923 3.771259 4.907869 5.137646 4.300801 18 C 3.830315 5.050866 6.248104 6.494550 5.599310 19 C 4.939847 6.214857 7.324899 7.414527 6.389302 20 C 5.117288 6.400854 7.343053 7.248275 6.152696 21 C 4.225945 5.451197 6.250621 6.074285 5.011651 22 C 2.851454 4.076672 4.948521 4.912859 3.958114 23 H 2.490047 3.525378 4.186377 4.070790 3.216787 24 H 4.803205 5.935045 6.549787 6.220945 5.162161 25 H 6.163733 7.443649 8.338249 8.168723 7.032715 26 H 5.902535 7.159883 8.313933 8.435981 7.404842 27 H 4.245228 5.350779 6.626773 7.006734 6.202909 28 H 2.493902 2.457795 3.723982 4.702632 4.706460 29 H 4.390719 5.040179 6.371089 7.081428 6.628558 30 H 4.368753 4.821171 6.205788 7.083528 6.784201 31 O 4.748198 4.488393 5.597398 6.729235 6.893738 32 H 6.965734 6.900154 8.079508 9.190535 9.233728 33 H 6.585023 6.731508 8.041069 9.097263 8.988956 34 H 6.601491 6.894963 8.173939 9.097847 8.871909 11 12 13 14 15 11 C 0.000000 12 H 1.095720 0.000000 13 H 2.138002 2.425068 0.000000 14 H 3.401859 4.283271 2.499838 0.000000 15 H 3.848495 4.941801 4.299094 2.499332 0.000000 16 H 3.384835 4.313079 4.936461 4.273445 2.414240 17 C 2.933514 2.648293 4.914619 6.189477 5.847850 18 C 4.218683 3.737997 6.126352 7.546549 7.166358 19 C 5.076956 4.407522 6.748768 8.421250 8.281315 20 C 4.989828 4.261478 6.368364 8.176583 8.327734 21 C 3.969161 3.351940 5.227490 6.957882 7.232799 22 C 2.789453 2.403058 4.397125 5.873060 5.927353 23 H 2.287421 2.226268 3.694265 4.976619 5.145834 24 H 4.355727 3.776658 5.229602 6.993191 7.511744 25 H 5.944752 5.161227 7.143246 9.053086 9.326656 26 H 6.079090 5.379541 7.747250 9.450596 9.256803 27 H 4.812266 4.413627 6.795217 8.076848 7.483119 28 H 3.776781 4.329523 5.700059 5.695832 4.207616 29 H 5.356517 5.328917 7.419035 8.137257 7.010663 30 H 5.537620 5.677549 7.673093 8.143268 6.742803 31 O 6.020362 6.520912 7.888049 7.631065 5.770008 32 H 8.214011 8.531905 10.191240 10.123015 8.256982 33 H 7.831053 8.043352 9.927691 10.103520 8.350089 34 H 7.703374 7.798205 9.731045 10.100978 8.574232 16 17 18 19 20 16 H 0.000000 17 C 4.128685 0.000000 18 C 5.277497 1.405753 0.000000 19 C 6.516623 2.443855 1.389057 0.000000 20 C 6.844048 2.845245 2.418600 1.393462 0.000000 21 C 6.003073 2.443316 2.762632 2.390152 1.390813 22 C 4.630186 1.399682 2.380480 2.758337 2.415060 23 H 4.193696 2.167369 3.385099 3.849001 3.384383 24 H 6.561909 3.410063 3.846076 3.381942 2.154466 25 H 7.902262 3.928371 3.402938 2.159409 1.083135 26 H 7.393930 3.412709 2.135521 1.084022 2.154901 27 H 5.426844 2.167469 1.073498 2.102846 3.365475 28 H 2.020883 3.485376 4.221177 5.596879 6.302071 29 H 4.771380 3.474253 3.109999 4.322876 5.519540 30 H 4.344022 3.430748 3.269973 4.408498 5.434044 31 O 3.717816 5.332235 5.652155 7.000704 7.954183 32 H 6.118027 6.854515 6.694233 7.858524 9.031070 33 H 6.002255 5.951269 5.619409 6.640179 7.802919 34 H 6.326057 5.975357 5.524332 6.578780 7.858635 21 22 23 24 25 21 C 0.000000 22 C 1.389858 0.000000 23 H 2.126551 1.093247 0.000000 24 H 1.083925 2.135784 2.415933 0.000000 25 H 2.156990 3.400224 4.275612 2.497224 0.000000 26 H 3.380487 3.842096 4.932659 4.291634 2.496794 27 H 3.834771 3.373524 4.304887 4.918444 4.255129 28 H 5.836503 4.531141 4.566998 6.659599 7.380329 29 H 5.726620 4.869116 5.501637 6.777584 6.459664 30 H 5.513926 4.650177 5.175413 6.489925 6.369004 31 O 7.732009 6.532212 6.695248 8.634948 8.988757 32 H 9.147894 8.164325 8.557023 10.140023 9.949893 33 H 8.033016 7.207564 7.708853 9.021409 8.652486 34 H 8.178188 7.349870 7.932163 9.228592 8.714654 26 27 28 29 30 26 H 0.000000 27 H 2.395513 0.000000 28 H 6.283492 4.015699 0.000000 29 H 4.543396 2.232323 2.873560 0.000000 30 H 4.743432 2.711399 2.899293 1.741623 0.000000 31 O 7.436344 5.078260 2.256232 3.087610 3.099509 32 H 7.972049 5.849544 4.545065 3.731673 3.743493 33 H 6.693218 4.808322 4.463304 3.092531 2.560511 34 H 6.546580 4.550911 4.452486 2.554622 3.105079 31 32 33 34 31 O 0.000000 32 H 2.517399 0.000000 33 H 3.095270 1.783938 0.000000 34 H 3.096539 1.782894 1.757859 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -5.169827 0.237383 -0.001898 2 6 0 -3.839143 -0.483977 -0.021509 3 6 0 -2.599266 0.418955 -0.027475 4 6 0 -1.311515 -0.352110 -0.042749 5 6 0 0.001056 -0.032094 -0.016194 6 6 0 0.947828 -1.181857 -0.026863 7 6 0 0.619235 -2.417736 0.542751 8 6 0 1.500845 -3.488987 0.504923 9 6 0 2.743849 -3.365369 -0.120484 10 6 0 3.070819 -2.150507 -0.716080 11 6 0 2.181876 -1.079795 -0.668398 12 1 0 2.456403 -0.166339 -1.207689 13 1 0 4.015298 -2.023803 -1.232724 14 1 0 3.432282 -4.201000 -0.151476 15 1 0 1.209837 -4.423679 0.970046 16 1 0 -0.325121 -2.562221 1.056274 17 6 0 0.630657 1.315733 0.010330 18 6 0 -0.008488 2.512329 -0.358175 19 6 0 0.635625 3.741108 -0.289605 20 6 0 1.946881 3.832983 0.172892 21 6 0 2.585513 2.666351 0.579683 22 6 0 1.935363 1.440420 0.501559 23 1 0 2.462344 0.566824 0.894382 24 1 0 3.595092 2.699302 0.972824 25 1 0 2.449874 4.790525 0.230267 26 1 0 0.100322 4.631396 -0.599349 27 1 0 -1.015914 2.515810 -0.728955 28 1 0 -1.534583 -1.413828 -0.084938 29 1 0 -2.715637 1.078015 -0.893132 30 1 0 -2.687630 1.077259 0.848265 31 8 0 -3.773022 -1.690744 -0.027543 32 1 0 -5.982946 -0.485539 0.004293 33 1 0 -5.240195 0.878518 0.881848 34 1 0 -5.263104 0.887744 -0.875838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4233715 0.3322616 0.1916963 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1174.2048386175 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.12D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 6.57D-07 NBFU= 579 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.966064 -0.005878 -0.004326 0.258200 Ang= -29.94 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999394 0.009176 0.000214 -0.033566 Ang= 3.99 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) = -732.853519527 A.U. after 14 cycles NFock= 14 Conv=0.59D-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 0.000037312 0.000172626 -0.000267299 2 6 0.001193317 0.001265708 -0.000184878 3 6 0.004910435 0.002839750 0.001897858 4 6 -0.005402954 -0.002302915 -0.001087592 5 6 -0.002184951 -0.001909131 -0.006182732 6 6 -0.004013512 -0.003276983 0.000684614 7 6 -0.001412310 0.005755233 0.003003221 8 6 0.001349766 -0.002486865 0.003873383 9 6 -0.000120035 0.000999745 -0.004576402 10 6 -0.001555156 0.000398429 -0.000882563 11 6 0.002152326 -0.014941870 0.008806838 12 1 -0.009116817 0.005441486 0.001377009 13 1 -0.001037684 0.000010525 0.000722188 14 1 0.000100893 0.000301222 0.000109991 15 1 0.000191715 -0.000187085 0.001025808 16 1 0.003021853 -0.000409042 -0.000303741 17 6 0.000725125 0.007037357 -0.006701478 18 6 -0.000537456 -0.002325703 0.002486464 19 6 0.001964047 0.001040340 0.001729759 20 6 -0.003386996 -0.000638172 -0.000973456 21 6 0.000452866 -0.000202920 -0.001329983 22 6 0.005849209 0.013329061 0.007385393 23 1 0.005159509 -0.003462627 -0.009101346 24 1 0.000702152 0.000134282 -0.000550147 25 1 0.000051931 -0.000301919 -0.000096107 26 1 0.000465189 0.000105820 0.000405007 27 1 -0.005919015 -0.002178970 -0.003087379 28 1 0.002405131 -0.001414660 0.000929094 29 1 0.002200030 -0.001185600 0.000027273 30 1 0.001729637 -0.001104815 0.000579348 31 8 0.000091404 -0.000119018 0.000324968 32 1 -0.000021855 0.000001157 -0.000014765 33 1 -0.000152816 -0.000219453 0.000059422 34 1 0.000107709 -0.000164992 -0.000087771 ------------------------------------------------------------------- Cartesian Forces: Max 0.014941870 RMS 0.003516262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038657764 RMS 0.006315392 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 DE= -1.16D-02 DEPred=-4.93D-02 R= 2.36D-01 Trust test= 2.36D-01 RLast= 6.57D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00393 0.00447 0.00588 0.00754 Eigenvalues --- 0.01230 0.01376 0.01470 0.01571 0.01871 Eigenvalues --- 0.01979 0.01999 0.02069 0.02084 0.02097 Eigenvalues --- 0.02154 0.02180 0.02237 0.02244 0.02255 Eigenvalues --- 0.02256 0.02264 0.02266 0.02278 0.02289 Eigenvalues --- 0.02660 0.04716 0.05419 0.06248 0.07251 Eigenvalues --- 0.07342 0.10125 0.13237 0.13969 0.15971 Eigenvalues --- 0.15997 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.16046 0.20366 0.21908 0.21997 Eigenvalues --- 0.22000 0.22002 0.22024 0.23071 0.23528 Eigenvalues --- 0.24945 0.24961 0.25000 0.25000 0.27489 Eigenvalues --- 0.29015 0.29428 0.30834 0.31005 0.32452 Eigenvalues --- 0.34006 0.34021 0.34282 0.34460 0.35043 Eigenvalues --- 0.35509 0.35515 0.35525 0.35534 0.35614 Eigenvalues --- 0.35615 0.36191 0.36493 0.36956 0.37387 Eigenvalues --- 0.37983 0.40610 0.41129 0.41720 0.41908 Eigenvalues --- 0.44985 0.45079 0.46563 0.46677 0.47404 Eigenvalues --- 0.47429 0.47983 0.48251 0.53581 1.00390 Eigenvalues --- 1.87051 RFO step: Lambda=-8.77722872D-03 EMin= 3.13253012D-03 Quartic linear search produced a step of -0.18746. Iteration 1 RMS(Cart)= 0.16492916 RMS(Int)= 0.00337476 Iteration 2 RMS(Cart)= 0.00827893 RMS(Int)= 0.00016161 Iteration 3 RMS(Cart)= 0.00001460 RMS(Int)= 0.00016153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86059 0.00031 -0.00009 0.00087 0.00078 2.86137 R2 2.05609 0.00003 -0.00001 0.00006 0.00006 2.05614 R3 2.06751 -0.00027 -0.00011 -0.00070 -0.00080 2.06671 R4 2.06616 0.00022 0.00011 0.00058 0.00068 2.06684 R5 2.89851 -0.00108 0.00014 -0.00293 -0.00280 2.89571 R6 2.28391 0.00010 0.00019 -0.00017 0.00001 2.28392 R7 2.83653 -0.00206 -0.00055 -0.00380 -0.00435 2.83218 R8 2.06773 0.00199 0.00108 0.00272 0.00380 2.07153 R9 2.07706 -0.00029 -0.00075 0.00038 -0.00037 2.07669 R10 2.55355 -0.00636 0.00189 -0.01131 -0.00942 2.54413 R11 2.05171 -0.00194 -0.00411 0.00162 -0.00249 2.04922 R12 2.81464 0.01675 0.01840 -0.00406 0.01434 2.82899 R13 2.81166 0.00667 0.01045 -0.02272 -0.01227 2.79939 R14 2.64550 0.00256 0.00578 -0.00473 0.00098 2.64648 R15 2.63538 0.00832 0.00376 0.00298 0.00671 2.64209 R16 2.62274 0.00124 -0.00097 0.00327 0.00226 2.62500 R17 2.04963 -0.00164 -0.00258 0.00013 -0.00245 2.04718 R18 2.63985 -0.00556 -0.00257 -0.00319 -0.00572 2.63413 R19 2.04813 -0.00006 -0.00000 -0.00009 -0.00010 2.04803 R20 2.63041 -0.00308 -0.00365 0.00177 -0.00181 2.62860 R21 2.04683 0.00006 0.00001 0.00008 0.00009 2.04692 R22 2.63135 -0.00056 0.00071 -0.00320 -0.00245 2.62890 R23 2.04843 -0.00005 -0.00002 -0.00018 -0.00020 2.04823 R24 2.07061 -0.01068 -0.00977 -0.00475 -0.01451 2.05610 R25 2.65649 -0.00186 0.00272 -0.00918 -0.00650 2.64999 R26 2.64502 0.00751 0.00331 0.00298 0.00630 2.65132 R27 2.62494 0.00002 -0.00045 0.00069 0.00019 2.62512 R28 2.02862 0.00598 -0.00170 0.01404 0.01235 2.04096 R29 2.63326 -0.00317 -0.00226 0.00079 -0.00149 2.63177 R30 2.04850 -0.00015 0.00001 -0.00029 -0.00028 2.04822 R31 2.62826 -0.00126 -0.00219 0.00334 0.00119 2.62944 R32 2.04683 0.00003 0.00001 0.00001 0.00001 2.04684 R33 2.62645 0.00026 0.00047 -0.00128 -0.00076 2.62569 R34 2.04832 -0.00005 -0.00003 -0.00025 -0.00028 2.04805 R35 2.06594 -0.01101 -0.00902 -0.00446 -0.01348 2.05246 A1 1.91813 -0.00001 0.00004 -0.00008 -0.00004 1.91809 A2 1.92437 0.00005 0.00018 0.00004 0.00022 1.92459 A3 1.92633 0.00001 -0.00025 0.00033 0.00008 1.92641 A4 1.91420 -0.00003 -0.00010 -0.00001 -0.00011 1.91409 A5 1.91348 -0.00001 0.00011 -0.00022 -0.00011 1.91337 A6 1.86669 -0.00002 0.00003 -0.00006 -0.00003 1.86665 A7 2.01542 0.00033 0.00023 0.00067 0.00090 2.01632 A8 2.12231 0.00020 0.00010 0.00047 0.00056 2.12286 A9 2.14545 -0.00053 -0.00033 -0.00112 -0.00145 2.14400 A10 1.97267 0.00180 -0.00118 0.01001 0.00882 1.98149 A11 1.84594 0.00093 0.00121 0.00800 0.00922 1.85515 A12 1.85927 0.00027 -0.00085 0.00595 0.00511 1.86439 A13 1.97425 -0.00149 -0.00059 -0.00652 -0.00720 1.96705 A14 1.96573 -0.00102 0.00112 -0.00800 -0.00694 1.95879 A15 1.83490 -0.00045 0.00039 -0.00920 -0.00889 1.82601 A16 2.36240 -0.02141 0.00358 -0.07545 -0.07187 2.29054 A17 1.90336 0.01234 -0.00624 0.05077 0.04453 1.94789 A18 2.01742 0.00907 0.00266 0.02468 0.02734 2.04476 A19 2.02027 0.00084 -0.00621 0.05958 0.05336 2.07363 A20 2.24711 -0.03866 -0.02320 -0.03396 -0.05716 2.18995 A21 2.01577 0.03781 0.02941 -0.02556 0.00384 2.01961 A22 2.12865 -0.00715 -0.00475 0.01849 0.01347 2.14212 A23 2.10515 0.01340 0.01754 -0.03168 -0.01441 2.09074 A24 2.04821 -0.00634 -0.01257 0.01523 0.00212 2.05033 A25 2.11907 0.00266 0.00663 -0.00941 -0.00295 2.11612 A26 2.11135 -0.00381 0.00250 -0.01382 -0.01123 2.10012 A27 2.05235 0.00114 -0.00907 0.02335 0.01436 2.06671 A28 2.10495 0.00045 0.00141 -0.00209 -0.00077 2.10418 A29 2.07533 0.00085 -0.00088 0.00603 0.00518 2.08051 A30 2.10291 -0.00130 -0.00053 -0.00395 -0.00445 2.09846 A31 2.06895 0.00118 -0.00345 0.00928 0.00577 2.07472 A32 2.10608 -0.00063 0.00173 -0.00467 -0.00305 2.10304 A33 2.10807 -0.00055 0.00173 -0.00433 -0.00271 2.10536 A34 2.10192 0.00081 0.00215 -0.00392 -0.00178 2.10013 A35 2.10671 -0.00166 -0.00094 -0.00362 -0.00460 2.10210 A36 2.07451 0.00085 -0.00120 0.00767 0.00642 2.08094 A37 2.12280 0.00121 0.00591 -0.00771 -0.00213 2.12066 A38 2.10497 -0.00132 0.00493 -0.01935 -0.01463 2.09034 A39 2.05356 0.00009 -0.01058 0.02920 0.01842 2.07198 A40 2.18222 -0.02480 -0.01530 -0.01200 -0.02747 2.15474 A41 2.07305 0.02607 0.02404 -0.01241 0.01146 2.08451 A42 2.02638 -0.00139 -0.00847 0.02603 0.01739 2.04376 A43 2.12848 0.00149 0.00537 -0.01415 -0.00887 2.11962 A44 2.11763 -0.00446 -0.00140 -0.01107 -0.01243 2.10520 A45 2.03683 0.00296 -0.00392 0.02528 0.02140 2.05823 A46 2.10721 -0.00025 0.00041 -0.00276 -0.00243 2.10478 A47 2.07537 0.00075 -0.00029 0.00422 0.00396 2.07932 A48 2.10060 -0.00049 -0.00012 -0.00144 -0.00153 2.09908 A49 2.06447 0.00162 -0.00238 0.01174 0.00932 2.07378 A50 2.10931 -0.00102 0.00122 -0.00661 -0.00546 2.10385 A51 2.10926 -0.00061 0.00118 -0.00484 -0.00372 2.10555 A52 2.10440 0.00032 0.00198 -0.00431 -0.00229 2.10212 A53 2.10397 -0.00104 -0.00087 -0.00160 -0.00254 2.10143 A54 2.07476 0.00072 -0.00111 0.00605 0.00488 2.07963 A55 2.13453 -0.00183 0.00323 -0.01528 -0.01227 2.12225 A56 2.09930 0.00101 0.00541 -0.01264 -0.00756 2.09175 A57 2.04784 0.00080 -0.00843 0.03003 0.02128 2.06912 D1 -3.13837 -0.00008 0.00029 -0.00361 -0.00332 3.14150 D2 -0.00075 0.00006 -0.00025 0.00280 0.00255 0.00180 D3 -1.02621 -0.00009 0.00030 -0.00365 -0.00335 -1.02955 D4 2.11141 0.00005 -0.00024 0.00276 0.00252 2.11394 D5 1.03230 -0.00007 0.00029 -0.00350 -0.00321 1.02909 D6 -2.11327 0.00007 -0.00025 0.00291 0.00266 -2.11061 D7 3.13850 0.00018 -0.00028 0.00520 0.00490 -3.13978 D8 -0.97560 0.00010 -0.00092 0.00898 0.00808 -0.96751 D9 0.97067 0.00010 -0.00032 0.00458 0.00424 0.97491 D10 0.00094 0.00003 0.00027 -0.00130 -0.00105 -0.00011 D11 2.17003 -0.00004 -0.00038 0.00247 0.00213 2.17216 D12 -2.16689 -0.00004 0.00022 -0.00193 -0.00171 -2.16860 D13 -3.10341 0.00074 -0.00296 0.03350 0.03053 -3.07288 D14 0.03751 0.00083 -0.00288 0.03496 0.03208 0.06958 D15 1.08262 -0.00072 -0.00323 0.02039 0.01721 1.09982 D16 -2.05965 -0.00062 -0.00316 0.02185 0.01875 -2.04090 D17 -0.99504 0.00167 -0.00413 0.04276 0.03859 -0.95645 D18 2.14588 0.00176 -0.00405 0.04423 0.04013 2.18601 D19 3.12464 -0.00012 0.00071 -0.01281 -0.01213 3.11250 D20 -0.02730 -0.00063 0.00202 -0.00590 -0.00385 -0.03116 D21 -0.01625 -0.00022 0.00063 -0.01435 -0.01375 -0.03000 D22 3.11500 -0.00073 0.00194 -0.00744 -0.00547 3.10953 D23 -0.53058 -0.00875 0.03464 -0.16235 -0.12742 -0.65800 D24 2.55735 -0.01098 0.04286 -0.11572 -0.07295 2.48440 D25 2.61995 -0.00787 0.03361 -0.16819 -0.13449 2.48546 D26 -0.57530 -0.01010 0.04183 -0.12156 -0.08002 -0.65532 D27 -0.32826 -0.00661 0.02788 -0.06642 -0.03815 -0.36641 D28 2.75112 -0.00897 0.03694 -0.03306 0.00373 2.75484 D29 2.80301 -0.00731 0.02912 -0.05910 -0.02983 2.77317 D30 -0.40080 -0.00967 0.03818 -0.02574 0.01204 -0.38876 D31 3.12083 -0.00112 0.00409 -0.00282 0.00190 3.12272 D32 -0.05263 -0.00149 0.00717 0.00232 0.00995 -0.04268 D33 0.03123 0.00046 -0.00403 -0.04662 -0.05089 -0.01966 D34 3.14096 0.00009 -0.00095 -0.04148 -0.04283 3.09812 D35 -3.11713 0.00185 -0.00488 0.00308 -0.00113 -3.11826 D36 -0.04255 0.00156 0.00113 0.04270 0.04388 0.00133 D37 -0.02679 -0.00035 0.00299 0.04781 0.05090 0.02411 D38 3.04779 -0.00063 0.00901 0.08743 0.09590 -3.13949 D39 -0.01226 -0.00027 0.00205 0.01657 0.01876 0.00651 D40 3.12788 -0.00039 0.00212 0.00816 0.01031 3.13820 D41 -3.12302 0.00017 -0.00102 0.01224 0.01130 -3.11172 D42 0.01712 0.00006 -0.00095 0.00382 0.00285 0.01997 D43 -0.01210 -0.00021 0.00103 0.01410 0.01509 0.00299 D44 -3.14053 -0.00010 -0.00057 -0.00925 -0.00990 3.13275 D45 3.13097 -0.00010 0.00096 0.02263 0.02362 -3.12860 D46 0.00253 0.00001 -0.00065 -0.00072 -0.00137 0.00116 D47 0.01651 0.00030 -0.00206 -0.01297 -0.01516 0.00134 D48 -3.11437 0.00042 -0.00331 -0.02739 -0.03073 3.13808 D49 -3.13826 0.00019 -0.00046 0.01041 0.00986 -3.12840 D50 0.01405 0.00031 -0.00170 -0.00402 -0.00571 0.00834 D51 0.00329 0.00005 0.00007 -0.01894 -0.01865 -0.01537 D52 -3.07320 0.00038 -0.00605 -0.05569 -0.06199 -3.13519 D53 3.13436 -0.00008 0.00129 -0.00485 -0.00334 3.13102 D54 0.05787 0.00025 -0.00483 -0.04160 -0.04668 0.01120 D55 3.12444 -0.00037 0.00394 0.00195 0.00595 3.13039 D56 -0.04182 -0.00092 0.00665 0.00573 0.01242 -0.02940 D57 0.04357 0.00102 -0.00516 -0.02941 -0.03487 0.00870 D58 -3.12269 0.00047 -0.00244 -0.02563 -0.02840 3.13209 D59 -3.12309 0.00217 -0.00416 0.00217 -0.00202 -3.12511 D60 -0.04227 0.00170 0.00135 0.04538 0.04629 0.00401 D61 -0.03822 -0.00093 0.00403 0.03137 0.03564 -0.00258 D62 3.04259 -0.00140 0.00953 0.07458 0.08395 3.12654 D63 -0.01821 -0.00044 0.00267 0.00922 0.01182 -0.00640 D64 3.12672 -0.00051 0.00219 0.00459 0.00676 3.13348 D65 -3.13622 0.00019 0.00006 0.00607 0.00596 -3.13026 D66 0.00871 0.00011 -0.00041 0.00143 0.00090 0.00961 D67 -0.01463 -0.00035 0.00113 0.01121 0.01232 -0.00230 D68 -3.13802 -0.00006 -0.00093 -0.00713 -0.00804 3.13712 D69 3.12358 -0.00028 0.00161 0.01593 0.01745 3.14103 D70 0.00018 0.00002 -0.00045 -0.00241 -0.00291 -0.00273 D71 0.01999 0.00038 -0.00227 -0.00938 -0.01164 0.00835 D72 -3.11029 0.00064 -0.00354 -0.02347 -0.02700 -3.13730 D73 -3.13980 0.00007 -0.00020 0.00894 0.00872 -3.13108 D74 0.01310 0.00034 -0.00147 -0.00515 -0.00664 0.00646 D75 0.00730 0.00030 -0.00035 -0.01308 -0.01323 -0.00593 D76 -3.07522 0.00075 -0.00592 -0.05373 -0.05999 -3.13521 D77 3.13777 0.00003 0.00090 0.00073 0.00190 3.13967 D78 0.05525 0.00048 -0.00467 -0.03992 -0.04487 0.01038 Item Value Threshold Converged? Maximum Force 0.038658 0.000450 NO RMS Force 0.006315 0.000300 NO Maximum Displacement 0.592133 0.001800 NO RMS Displacement 0.166305 0.001200 NO Predicted change in Energy=-5.826788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083976 -0.063044 -0.185197 2 6 0 -0.040519 -0.086075 1.323671 3 6 0 1.283111 -0.076664 2.095680 4 6 0 1.107987 -0.102667 3.583911 5 6 0 2.006106 -0.034173 4.584513 6 6 0 1.513656 -0.048185 5.998164 7 6 0 0.341056 0.604757 6.398115 8 6 0 -0.099248 0.553032 7.714559 9 6 0 0.624887 -0.148591 8.677044 10 6 0 1.797749 -0.793016 8.297604 11 6 0 2.236852 -0.733687 6.978902 12 1 0 3.154604 -1.252412 6.709673 13 1 0 2.382388 -1.343125 9.025864 14 1 0 0.284919 -0.181421 9.704967 15 1 0 -1.009705 1.073235 7.988461 16 1 0 -0.233464 1.183227 5.684758 17 6 0 3.475292 0.053717 4.416504 18 6 0 4.144955 -0.340793 3.249284 19 6 0 5.524526 -0.227805 3.131929 20 6 0 6.284607 0.291834 4.176818 21 6 0 5.637290 0.698451 5.339467 22 6 0 4.258062 0.577452 5.456424 23 1 0 3.783835 0.910017 6.375203 24 1 0 6.203229 1.110207 6.166962 25 1 0 7.360667 0.375712 4.085969 26 1 0 6.004449 -0.551224 2.215493 27 1 0 3.599075 -0.759595 2.416764 28 1 0 0.063717 -0.194012 3.861547 29 1 0 1.862622 -0.929228 1.722894 30 1 0 1.841840 0.807404 1.758180 31 8 0 -1.118050 -0.112146 1.870444 32 1 0 -0.905095 -0.071903 -0.638567 33 1 0 0.628403 0.829251 -0.506896 34 1 0 0.655491 -0.928127 -0.533384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514170 0.000000 3 C 2.576918 1.532345 0.000000 4 C 3.905936 2.535355 1.498725 0.000000 5 C 5.142523 3.850254 2.592068 1.346296 0.000000 6 C 6.346507 4.926234 3.909392 2.448705 1.497035 7 C 6.622087 5.135448 4.456765 3.001396 2.543575 8 C 7.925861 6.423034 5.820588 4.353116 3.817659 9 C 8.879144 7.383682 6.614589 5.116199 4.320841 10 C 8.684917 7.246705 6.264334 4.813654 3.795564 11 C 7.510589 6.130861 5.018682 3.632973 2.505128 12 H 7.640849 6.370099 5.116034 3.909085 2.705450 13 H 9.579402 8.171562 7.130202 5.725180 4.645486 14 H 9.892912 8.388153 7.675194 6.176647 5.403999 15 H 8.324419 6.833941 6.426830 5.026672 4.680634 16 H 6.009187 4.546145 4.094974 2.804741 2.776378 17 C 5.717544 4.684665 3.195134 2.514320 1.481371 18 C 5.325819 4.614223 3.096888 3.064613 2.539986 19 C 6.374171 5.853170 4.368782 4.441370 3.811400 20 C 7.589528 6.949135 5.429723 5.225377 4.310228 21 C 7.870266 6.998543 5.484691 4.923246 3.780502 22 C 7.047064 5.999809 4.535725 3.727176 2.491108 23 H 7.594382 6.413724 5.053858 3.997124 2.694139 24 H 8.897848 7.992054 6.495503 5.839923 4.629210 25 H 8.449000 7.913349 6.411130 6.291019 5.393318 26 H 6.407311 6.128078 4.746640 5.103833 4.676146 27 H 4.428465 3.859420 2.435811 2.828304 2.786202 28 H 4.048913 2.542308 2.149181 1.084401 2.078726 29 H 2.748575 2.119488 1.096206 2.171649 3.001762 30 H 2.761246 2.128469 1.098937 2.167963 2.953540 31 O 2.381792 1.208600 2.411963 2.809146 4.139155 32 H 1.088064 2.144311 3.502052 4.677901 5.979722 33 H 1.093656 2.153197 2.832442 4.222935 5.344719 34 H 1.093724 2.154562 2.833880 4.223536 5.368071 6 7 8 9 10 6 C 0.000000 7 C 1.400458 0.000000 8 C 2.430830 1.389090 0.000000 9 C 2.824249 2.416942 1.393924 0.000000 10 C 2.433702 2.771964 2.397996 1.390993 0.000000 11 C 1.398132 2.392234 2.766623 2.413389 1.391153 12 H 2.156182 3.385586 3.854475 3.389459 2.138604 13 H 3.405661 3.855689 3.387248 2.153461 1.083875 14 H 3.907419 3.399484 2.156091 1.083181 2.154848 15 H 3.403852 2.138511 1.083773 2.153809 3.385300 16 H 2.160330 1.083319 2.129614 3.385894 3.854650 17 C 2.521915 3.748848 4.889154 5.130101 4.312082 18 C 3.816504 5.027807 6.225020 6.472124 5.585645 19 C 4.933017 6.183000 7.296372 7.400070 6.394727 20 C 5.118095 6.352785 7.303249 7.244200 6.187866 21 C 4.242135 5.401815 6.210482 6.081207 5.071206 22 C 2.866474 4.028705 4.907742 4.909123 4.000454 23 H 2.492794 3.456361 4.123063 4.049453 3.246612 24 H 4.833473 5.888461 6.513580 6.245236 5.250728 25 H 6.166338 7.394148 8.297497 8.168451 7.074593 26 H 5.893121 7.134748 8.289405 8.417448 7.399113 27 H 4.204938 5.322339 6.592967 6.957745 6.150624 28 H 2.586256 2.673785 3.928147 4.848297 4.800445 29 H 4.379036 5.150336 6.476580 7.106446 6.576441 30 H 4.337881 4.880822 6.269848 7.089822 6.732560 31 O 4.895717 4.810691 5.969431 7.026305 7.090406 32 H 7.063789 7.178137 8.415144 9.440727 9.363788 33 H 6.623397 6.914633 8.258215 9.235851 9.028752 34 H 6.646193 7.105933 8.413801 9.243408 8.905581 11 12 13 14 15 11 C 0.000000 12 H 1.088039 0.000000 13 H 2.140712 2.443212 0.000000 14 H 3.398009 4.284145 2.492009 0.000000 15 H 3.850234 4.938157 4.292003 2.489298 0.000000 16 H 3.384055 4.296719 4.938433 4.277039 2.433454 17 C 2.952901 2.658465 4.938806 6.180745 5.823529 18 C 4.207764 3.712969 6.122107 7.523371 7.143514 19 C 5.085659 4.412097 6.771665 8.405977 8.244682 20 C 5.028687 4.312421 6.435344 8.171943 8.267176 21 C 4.037543 3.441957 5.324654 6.962732 7.165206 22 C 2.849968 2.477228 4.466282 5.866163 5.865695 23 H 2.336530 2.276819 3.750561 4.951866 5.060362 24 H 4.448746 3.894948 5.365723 7.015138 7.439465 25 H 5.987764 5.217814 7.220819 9.052609 9.261701 26 H 6.076031 5.367582 7.754198 9.430906 9.228455 27 H 4.761242 4.343902 6.745445 8.027192 7.459485 28 H 3.838185 4.334237 5.776405 5.847618 4.448547 29 H 5.272941 5.161553 7.333133 8.170792 7.177566 30 H 5.457742 5.521184 7.598434 8.158015 6.856995 31 O 6.143128 6.555449 8.060298 7.959451 6.232736 32 H 8.266536 8.477699 10.287117 10.412339 8.703327 33 H 7.814542 7.924259 9.933237 10.267501 8.655289 34 H 7.679386 7.668938 9.722840 10.272231 8.910678 16 17 18 19 20 16 H 0.000000 17 C 4.079109 0.000000 18 C 5.236862 1.402316 0.000000 19 C 6.454641 2.434902 1.389156 0.000000 20 C 6.749349 2.829558 2.416329 1.392674 0.000000 21 C 5.900846 2.437576 2.770552 2.396642 1.391442 22 C 4.537941 1.403018 2.393206 2.766884 2.413680 23 H 4.085345 2.159850 3.386193 3.852723 3.386578 24 H 6.455142 3.409092 3.854184 3.385608 2.153377 25 H 7.802502 3.912681 3.399151 2.155421 1.083141 26 H 7.345452 3.406910 2.137925 1.083873 2.153144 27 H 5.398397 2.162350 1.080032 2.121703 3.378664 28 H 2.304171 3.465284 4.129517 5.509439 6.247792 29 H 4.955039 3.289745 2.808054 3.985839 5.202565 30 H 4.457146 3.209813 2.974237 4.064606 5.084663 31 O 4.124255 5.254401 5.445429 6.762288 7.764141 32 H 6.481580 6.690091 6.378925 7.455264 8.660949 33 H 6.261365 5.739870 5.276744 6.191158 7.363331 34 H 6.626715 5.780717 5.179759 6.134531 7.440515 21 22 23 24 25 21 C 0.000000 22 C 1.389456 0.000000 23 H 2.133730 1.086115 0.000000 24 H 1.083779 2.138309 2.436577 0.000000 25 H 2.155330 3.397794 4.280164 2.491923 0.000000 26 H 3.384628 3.850637 4.936551 4.291151 2.489422 27 H 3.849988 3.385482 4.300113 4.933737 4.269045 28 H 5.834848 4.553166 4.623486 6.686518 7.322597 29 H 5.475131 4.684812 5.358905 6.538341 6.124989 30 H 5.219476 4.423575 5.009868 6.208926 6.005199 31 O 7.637134 6.499029 6.735440 8.576441 8.776970 32 H 8.895680 8.014285 8.493715 9.911653 9.531234 33 H 7.699742 6.985629 7.571431 8.700460 8.162322 34 H 7.871116 7.150041 7.803454 8.934587 8.246079 26 27 28 29 30 26 H 0.000000 27 H 2.422757 0.000000 28 H 6.174899 3.860833 0.000000 29 H 4.188110 1.877632 2.889712 0.000000 30 H 4.402535 2.444809 2.930650 1.737115 0.000000 31 O 7.144357 4.792591 2.316844 3.094156 3.101472 32 H 7.491141 5.485938 4.604838 3.737882 3.750097 33 H 6.182150 4.460618 4.522083 3.096370 2.569723 34 H 6.025756 4.170907 4.494946 2.558898 3.109785 31 32 33 34 31 O 0.000000 32 H 2.518354 0.000000 33 H 3.096462 1.783544 0.000000 34 H 3.096718 1.783146 1.757786 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -5.076683 -0.675451 0.008000 2 6 0 -3.660133 -1.209589 -0.020165 3 6 0 -2.554731 -0.148657 -0.044490 4 6 0 -1.171941 -0.725869 -0.074381 5 6 0 0.037271 -0.135559 -0.031301 6 6 0 1.261471 -0.997149 -0.041698 7 6 0 1.331870 -2.221101 0.635257 8 6 0 2.476471 -3.006646 0.586499 9 6 0 3.592695 -2.588641 -0.136232 10 6 0 3.542187 -1.369894 -0.804788 11 6 0 2.395171 -0.584732 -0.748388 12 1 0 2.382102 0.361041 -1.286137 13 1 0 4.396626 -1.018691 -1.371686 14 1 0 4.487573 -3.198180 -0.166835 15 1 0 2.496050 -3.946656 1.125536 16 1 0 0.494853 -2.566093 1.230205 17 6 0 0.279531 1.324803 0.024509 18 6 0 -0.663687 2.280936 -0.378774 19 6 0 -0.397008 3.641747 -0.296130 20 6 0 0.821997 4.096271 0.200838 21 6 0 1.767081 3.163119 0.615749 22 6 0 1.500024 1.802586 0.525090 23 1 0 2.257230 1.101264 0.863370 24 1 0 2.722597 3.488467 1.010358 25 1 0 1.030619 5.157424 0.261046 26 1 0 -1.150297 4.348086 -0.625406 27 1 0 -1.618613 1.976110 -0.780851 28 1 0 -1.192313 -1.807857 -0.143749 29 1 0 -2.763863 0.493622 -0.907860 30 1 0 -2.716172 0.498898 0.828592 31 8 0 -3.430089 -2.396084 -0.024944 32 1 0 -5.783940 -1.502146 0.023702 33 1 0 -5.226759 -0.045815 0.889544 34 1 0 -5.264494 -0.047861 -0.867837 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4351246 0.3271238 0.1934975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1176.3104582875 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.14D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 7.96D-07 NBFU= 579 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.993051 0.001108 -0.001185 -0.117677 Ang= 13.52 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) = -732.859169439 A.U. after 13 cycles NFock= 13 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 -0.000076926 0.000080476 -0.000223552 2 6 0.001446788 0.000341492 0.000242553 3 6 -0.000628817 0.002118221 -0.000624467 4 6 -0.005844738 -0.001692394 0.001188032 5 6 -0.001092841 0.000027134 0.000423200 6 6 -0.001332839 -0.000867557 -0.001122771 7 6 -0.000205020 0.001116297 -0.001487904 8 6 0.000589854 -0.001287774 0.002587316 9 6 -0.000558130 0.001528134 -0.002694298 10 6 0.000215225 0.000223636 -0.001005742 11 6 -0.001486590 -0.009393244 0.005182794 12 1 -0.005236176 0.000696216 0.001403194 13 1 -0.000557361 -0.000103631 0.000389752 14 1 -0.000128586 -0.000163007 0.000053184 15 1 0.000134158 -0.000035293 0.000460300 16 1 0.001120835 -0.000744006 -0.001646673 17 6 0.001956313 0.003840240 -0.001108678 18 6 0.001398334 -0.001486277 -0.000950798 19 6 0.001484589 0.000601216 0.001089920 20 6 -0.001874185 -0.000722013 -0.000725464 21 6 -0.000292919 -0.000444203 -0.000662454 22 6 0.005699851 0.006933227 0.000630580 23 1 0.003280989 0.000542913 -0.005473084 24 1 0.000561649 0.000217707 -0.000421724 25 1 0.000108729 0.000154941 -0.000114088 26 1 0.000567896 -0.000027171 0.000282419 27 1 0.001825017 -0.000090680 0.002452645 28 1 0.000198912 -0.000218029 0.001274156 29 1 -0.002147403 -0.000276222 -0.000463593 30 1 0.001141697 -0.000915240 0.000657990 31 8 -0.000232060 0.000032153 0.000462925 32 1 -0.000017676 0.000005973 -0.000031327 33 1 -0.000003662 0.000020693 -0.000065264 34 1 -0.000014906 -0.000013926 0.000040921 ------------------------------------------------------------------- Cartesian Forces: Max 0.009393244 RMS 0.001986613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025021132 RMS 0.004043006 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.65D-03 DEPred=-5.83D-03 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 4.2426D-01 1.0488D+00 Trust test= 9.70D-01 RLast= 3.50D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00420 0.00448 0.00588 0.00734 Eigenvalues --- 0.01164 0.01387 0.01452 0.01572 0.01796 Eigenvalues --- 0.01986 0.01996 0.02073 0.02085 0.02096 Eigenvalues --- 0.02153 0.02178 0.02237 0.02244 0.02255 Eigenvalues --- 0.02256 0.02263 0.02266 0.02278 0.02290 Eigenvalues --- 0.02672 0.04634 0.05506 0.06248 0.07251 Eigenvalues --- 0.07341 0.10204 0.13152 0.13699 0.15979 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.16069 0.20302 0.21896 0.21999 Eigenvalues --- 0.22000 0.22002 0.22031 0.22936 0.23559 Eigenvalues --- 0.24952 0.24989 0.24998 0.25000 0.27630 Eigenvalues --- 0.29014 0.29526 0.31002 0.32409 0.33948 Eigenvalues --- 0.34008 0.34278 0.34457 0.35043 0.35229 Eigenvalues --- 0.35509 0.35515 0.35525 0.35534 0.35614 Eigenvalues --- 0.35615 0.36315 0.36674 0.36826 0.37382 Eigenvalues --- 0.40429 0.40552 0.41610 0.41884 0.44837 Eigenvalues --- 0.45010 0.46498 0.46556 0.47391 0.47403 Eigenvalues --- 0.47950 0.48185 0.49374 0.56526 1.00391 Eigenvalues --- 1.40643 RFO step: Lambda=-5.83897503D-03 EMin= 3.13252051D-03 Quartic linear search produced a step of 0.04109. Iteration 1 RMS(Cart)= 0.13218746 RMS(Int)= 0.00503552 Iteration 2 RMS(Cart)= 0.00900406 RMS(Int)= 0.00026276 Iteration 3 RMS(Cart)= 0.00003865 RMS(Int)= 0.00026227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86137 0.00027 0.00003 0.00125 0.00129 2.86265 R2 2.05614 0.00003 0.00000 0.00011 0.00011 2.05626 R3 2.06671 0.00003 -0.00003 -0.00038 -0.00042 2.06629 R4 2.06684 -0.00001 0.00003 0.00040 0.00042 2.06726 R5 2.89571 -0.00117 -0.00011 -0.00538 -0.00549 2.89022 R6 2.28392 0.00042 0.00000 0.00043 0.00043 2.28435 R7 2.83218 -0.00003 -0.00018 -0.00217 -0.00234 2.82984 R8 2.07153 -0.00076 0.00016 -0.00035 -0.00019 2.07133 R9 2.07669 -0.00036 -0.00002 -0.00130 -0.00131 2.07537 R10 2.54413 0.00232 -0.00039 -0.00031 -0.00070 2.54344 R11 2.04922 0.00015 -0.00010 -0.00110 -0.00120 2.04802 R12 2.82899 0.00453 0.00059 0.00394 0.00453 2.83352 R13 2.79939 0.01573 -0.00050 0.02309 0.02259 2.82197 R14 2.64648 -0.00080 0.00004 -0.00245 -0.00242 2.64406 R15 2.64209 0.00497 0.00028 0.00941 0.00974 2.65182 R16 2.62500 0.00071 0.00009 0.00245 0.00249 2.62748 R17 2.04718 0.00009 -0.00010 -0.00110 -0.00120 2.04598 R18 2.63413 -0.00311 -0.00024 -0.00759 -0.00786 2.62627 R19 2.04803 -0.00001 -0.00000 -0.00006 -0.00007 2.04797 R20 2.62860 -0.00058 -0.00007 -0.00069 -0.00076 2.62784 R21 2.04692 0.00010 0.00000 0.00029 0.00029 2.04721 R22 2.62890 -0.00081 -0.00010 -0.00399 -0.00404 2.62486 R23 2.04823 0.00001 -0.00001 -0.00013 -0.00014 2.04808 R24 2.05610 -0.00510 -0.00060 -0.01833 -0.01893 2.03717 R25 2.64999 0.00280 -0.00027 0.00149 0.00122 2.65121 R26 2.65132 0.00547 0.00026 0.01118 0.01146 2.66278 R27 2.62512 0.00061 0.00001 0.00152 0.00150 2.62662 R28 2.04096 -0.00278 0.00051 -0.00128 -0.00077 2.04019 R29 2.63177 -0.00382 -0.00006 -0.00656 -0.00664 2.62514 R30 2.04822 0.00002 -0.00001 -0.00006 -0.00007 2.04815 R31 2.62944 -0.00240 0.00005 -0.00264 -0.00258 2.62687 R32 2.04684 0.00013 0.00000 0.00032 0.00032 2.04716 R33 2.62569 -0.00002 -0.00003 -0.00148 -0.00149 2.62420 R34 2.04805 0.00005 -0.00001 -0.00014 -0.00015 2.04790 R35 2.05246 -0.00590 -0.00055 -0.01819 -0.01874 2.03372 A1 1.91809 0.00002 -0.00000 0.00010 0.00010 1.91819 A2 1.92459 0.00010 0.00001 0.00080 0.00081 1.92540 A3 1.92641 -0.00008 0.00000 -0.00056 -0.00056 1.92586 A4 1.91409 -0.00005 -0.00000 -0.00025 -0.00026 1.91383 A5 1.91337 0.00000 -0.00000 -0.00016 -0.00016 1.91320 A6 1.86665 0.00000 -0.00000 0.00006 0.00006 1.86671 A7 2.01632 0.00048 0.00004 0.00237 0.00241 2.01873 A8 2.12286 0.00011 0.00002 0.00071 0.00073 2.12360 A9 2.14400 -0.00059 -0.00006 -0.00308 -0.00314 2.14086 A10 1.98149 -0.00047 0.00036 0.00138 0.00174 1.98323 A11 1.85515 -0.00063 0.00038 -0.00165 -0.00127 1.85388 A12 1.86439 0.00063 0.00021 0.00635 0.00656 1.87095 A13 1.96705 0.00074 -0.00030 0.00112 0.00082 1.96787 A14 1.95879 -0.00031 -0.00029 -0.00528 -0.00558 1.95321 A15 1.82601 0.00007 -0.00037 -0.00173 -0.00210 1.82391 A16 2.29054 0.00226 -0.00295 -0.02519 -0.02854 2.26200 A17 1.94789 0.00018 0.00183 0.02404 0.02547 1.97336 A18 2.04476 -0.00244 0.00112 0.00119 0.00193 2.04669 A19 2.07363 -0.02296 0.00219 -0.02003 -0.01931 2.05432 A20 2.18995 -0.00206 -0.00235 0.00484 0.00094 2.19089 A21 2.01961 0.02502 0.00016 0.01537 0.01395 2.03356 A22 2.14212 -0.01303 0.00055 -0.01573 -0.01525 2.12687 A23 2.09074 0.01508 -0.00059 0.01012 0.00946 2.10020 A24 2.05033 -0.00205 0.00009 0.00562 0.00576 2.05609 A25 2.11612 0.00148 -0.00012 -0.00339 -0.00357 2.11255 A26 2.10012 -0.00289 -0.00046 -0.01659 -0.01707 2.08305 A27 2.06671 0.00141 0.00059 0.02028 0.02085 2.08756 A28 2.10418 -0.00028 -0.00003 -0.00288 -0.00297 2.10121 A29 2.08051 0.00061 0.00021 0.00654 0.00678 2.08729 A30 2.09846 -0.00033 -0.00018 -0.00366 -0.00382 2.09464 A31 2.07472 0.00091 0.00024 0.00808 0.00831 2.08304 A32 2.10304 -0.00044 -0.00013 -0.00415 -0.00430 2.09874 A33 2.10536 -0.00045 -0.00011 -0.00402 -0.00416 2.10121 A34 2.10013 0.00040 -0.00007 -0.00141 -0.00138 2.09875 A35 2.10210 -0.00083 -0.00019 -0.00569 -0.00594 2.09617 A36 2.08094 0.00043 0.00026 0.00707 0.00727 2.08821 A37 2.12066 -0.00043 -0.00009 -0.00632 -0.00665 2.11401 A38 2.09034 0.00078 -0.00060 -0.00983 -0.01088 2.07946 A39 2.07198 -0.00037 0.00076 0.01707 0.01735 2.08934 A40 2.15474 -0.00521 -0.00113 0.00015 -0.00135 2.15339 A41 2.08451 0.01221 0.00047 0.00381 0.00390 2.08840 A42 2.04376 -0.00704 0.00071 -0.00309 -0.00283 2.04094 A43 2.11962 0.00348 -0.00036 0.00096 0.00048 2.12009 A44 2.10520 -0.00142 -0.00051 -0.00657 -0.00705 2.09815 A45 2.05823 -0.00207 0.00088 0.00544 0.00635 2.06458 A46 2.10478 0.00052 -0.00010 -0.00059 -0.00080 2.10398 A47 2.07932 0.00036 0.00016 0.00531 0.00552 2.08484 A48 2.09908 -0.00088 -0.00006 -0.00473 -0.00475 2.09433 A49 2.07378 -0.00030 0.00038 0.00450 0.00472 2.07851 A50 2.10385 0.00011 -0.00022 -0.00289 -0.00315 2.10070 A51 2.10555 0.00019 -0.00015 -0.00165 -0.00185 2.10369 A52 2.10212 0.00095 -0.00009 -0.00063 -0.00078 2.10134 A53 2.10143 -0.00116 -0.00010 -0.00539 -0.00550 2.09593 A54 2.07963 0.00021 0.00020 0.00597 0.00617 2.08580 A55 2.12225 0.00238 -0.00050 -0.00087 -0.00164 2.12061 A56 2.09175 -0.00010 -0.00031 -0.01045 -0.01099 2.08075 A57 2.06912 -0.00229 0.00087 0.01173 0.01236 2.08148 D1 3.14150 -0.00000 -0.00014 0.00183 0.00169 -3.14000 D2 0.00180 -0.00003 0.00010 -0.00202 -0.00192 -0.00012 D3 -1.02955 0.00002 -0.00014 0.00209 0.00196 -1.02760 D4 2.11394 -0.00001 0.00010 -0.00175 -0.00165 2.11228 D5 1.02909 0.00003 -0.00013 0.00232 0.00219 1.03128 D6 -2.11061 0.00000 0.00011 -0.00153 -0.00142 -2.11203 D7 -3.13978 -0.00015 0.00020 -0.00315 -0.00294 3.14046 D8 -0.96751 0.00002 0.00033 -0.00202 -0.00169 -0.96920 D9 0.97491 0.00009 0.00017 -0.00196 -0.00179 0.97312 D10 -0.00011 -0.00012 -0.00004 0.00076 0.00071 0.00060 D11 2.17216 0.00005 0.00009 0.00188 0.00197 2.17412 D12 -2.16860 0.00012 -0.00007 0.00194 0.00186 -2.16674 D13 -3.07288 0.00162 0.00125 0.12774 0.12910 -2.94378 D14 0.06958 0.00047 0.00132 0.07350 0.07472 0.14431 D15 1.09982 0.00225 0.00071 0.12804 0.12886 1.22868 D16 -2.04090 0.00110 0.00077 0.07381 0.07448 -1.96643 D17 -0.95645 0.00187 0.00159 0.13313 0.13481 -0.82164 D18 2.18601 0.00072 0.00165 0.07890 0.08043 2.26644 D19 3.11250 -0.00091 -0.00050 -0.07491 -0.07482 3.03769 D20 -0.03116 0.00028 -0.00016 0.03247 0.03203 0.00088 D21 -0.03000 0.00029 -0.00056 -0.01823 -0.01852 -0.04851 D22 3.10953 0.00149 -0.00022 0.08915 0.08833 -3.08533 D23 -0.65800 -0.00425 -0.00524 0.07325 0.06791 -0.59009 D24 2.48440 -0.00769 -0.00300 0.06233 0.05924 2.54364 D25 2.48546 -0.00531 -0.00553 -0.02380 -0.02922 2.45624 D26 -0.65532 -0.00875 -0.00329 -0.03472 -0.03790 -0.69322 D27 -0.36641 -0.00733 -0.00157 -0.19351 -0.19555 -0.56196 D28 2.75484 -0.00944 0.00015 -0.14157 -0.14188 2.61296 D29 2.77317 -0.00621 -0.00123 -0.08911 -0.08987 2.68331 D30 -0.38876 -0.00832 0.00049 -0.03717 -0.03620 -0.42496 D31 3.12272 -0.00162 0.00008 -0.02613 -0.02608 3.09664 D32 -0.04268 -0.00178 0.00041 -0.01063 -0.01036 -0.05303 D33 -0.01966 0.00175 -0.00209 -0.01545 -0.01761 -0.03728 D34 3.09812 0.00160 -0.00176 0.00005 -0.00189 3.09623 D35 -3.11826 0.00166 -0.00005 0.02467 0.02475 -3.09351 D36 0.00133 0.00089 0.00180 0.07495 0.07646 0.07780 D37 0.02411 -0.00160 0.00209 0.01433 0.01643 0.04053 D38 -3.13949 -0.00237 0.00394 0.06460 0.06814 -3.07134 D39 0.00651 -0.00076 0.00077 0.00464 0.00546 0.01197 D40 3.13820 -0.00052 0.00042 0.00436 0.00486 -3.14013 D41 -3.11172 -0.00055 0.00046 -0.01009 -0.00979 -3.12152 D42 0.01997 -0.00031 0.00012 -0.01037 -0.01040 0.00957 D43 0.00299 -0.00041 0.00062 0.00769 0.00832 0.01130 D44 3.13275 0.00035 -0.00041 -0.00086 -0.00129 3.13146 D45 -3.12860 -0.00066 0.00097 0.00792 0.00887 -3.11974 D46 0.00116 0.00009 -0.00006 -0.00064 -0.00074 0.00042 D47 0.00134 0.00059 -0.00062 -0.00876 -0.00944 -0.00810 D48 3.13808 0.00102 -0.00126 -0.01530 -0.01665 3.12144 D49 -3.12840 -0.00017 0.00040 -0.00019 0.00019 -3.12822 D50 0.00834 0.00026 -0.00023 -0.00674 -0.00702 0.00132 D51 -0.01537 0.00043 -0.00077 -0.00234 -0.00304 -0.01841 D52 -3.13519 0.00118 -0.00255 -0.05178 -0.05470 3.09330 D53 3.13102 0.00001 -0.00014 0.00416 0.00417 3.13519 D54 0.01120 0.00076 -0.00192 -0.04528 -0.04749 -0.03629 D55 3.13039 -0.00078 0.00024 0.00864 0.00868 3.13907 D56 -0.02940 -0.00172 0.00051 -0.00309 -0.00266 -0.03206 D57 0.00870 0.00108 -0.00143 -0.04225 -0.04371 -0.03501 D58 3.13209 0.00013 -0.00117 -0.05398 -0.05504 3.07705 D59 -3.12511 0.00118 -0.00008 -0.00162 -0.00171 -3.12682 D60 0.00401 0.00001 0.00190 0.03724 0.03886 0.04287 D61 -0.00258 -0.00080 0.00146 0.04709 0.04856 0.04598 D62 3.12654 -0.00196 0.00345 0.08595 0.08914 -3.06750 D63 -0.00640 -0.00067 0.00049 0.00884 0.00939 0.00299 D64 3.13348 -0.00060 0.00028 0.00254 0.00287 3.13635 D65 -3.13026 0.00025 0.00024 0.02038 0.02065 -3.10962 D66 0.00961 0.00032 0.00004 0.01409 0.01413 0.02374 D67 -0.00230 -0.00011 0.00051 0.02130 0.02191 0.01961 D68 3.13712 0.00033 -0.00033 -0.00118 -0.00148 3.13564 D69 3.14103 -0.00018 0.00072 0.02766 0.02845 -3.11371 D70 -0.00273 0.00025 -0.00012 0.00517 0.00505 0.00233 D71 0.00835 0.00038 -0.00048 -0.01656 -0.01709 -0.00874 D72 -3.13730 0.00076 -0.00111 -0.02844 -0.02965 3.11624 D73 -3.13108 -0.00005 0.00036 0.00595 0.00635 -3.12473 D74 0.00646 0.00033 -0.00027 -0.00593 -0.00621 0.00025 D75 -0.00593 0.00009 -0.00054 -0.01847 -0.01905 -0.02498 D76 -3.13521 0.00123 -0.00247 -0.05668 -0.05948 3.08849 D77 3.13967 -0.00028 0.00008 -0.00671 -0.00654 3.13313 D78 0.01038 0.00086 -0.00184 -0.04492 -0.04697 -0.03658 Item Value Threshold Converged? Maximum Force 0.025021 0.000450 NO RMS Force 0.004043 0.000300 NO Maximum Displacement 0.614558 0.001800 NO RMS Displacement 0.134069 0.001200 NO Predicted change in Energy=-3.566248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101733 0.092644 -0.149270 2 6 0 -0.030033 0.014002 1.357788 3 6 0 1.280001 -0.151639 2.129511 4 6 0 1.097236 -0.222730 3.614100 5 6 0 2.016011 -0.159938 4.595647 6 6 0 1.522529 -0.122894 6.011062 7 6 0 0.328077 0.516660 6.360284 8 6 0 -0.140511 0.495292 7.669175 9 6 0 0.581034 -0.154044 8.663748 10 6 0 1.784300 -0.771425 8.340115 11 6 0 2.254143 -0.746718 7.033212 12 1 0 3.209250 -1.189089 6.800369 13 1 0 2.366142 -1.265172 9.109722 14 1 0 0.218543 -0.161252 9.684612 15 1 0 -1.069375 0.997365 7.913348 16 1 0 -0.234715 1.042151 5.599148 17 6 0 3.487166 0.003397 4.398063 18 6 0 4.179347 -0.511937 3.291894 19 6 0 5.550113 -0.333753 3.146258 20 6 0 6.277207 0.362827 4.103274 21 6 0 5.619222 0.860055 5.222262 22 6 0 4.251928 0.671429 5.374989 23 1 0 3.769631 1.020720 6.271420 24 1 0 6.174648 1.385399 5.990327 25 1 0 7.346365 0.495157 3.989471 26 1 0 6.052694 -0.750154 2.280971 27 1 0 3.655253 -1.084805 2.541738 28 1 0 0.057101 -0.289281 3.911145 29 1 0 1.766378 -1.044067 1.719084 30 1 0 1.936556 0.678626 1.836716 31 8 0 -1.105729 0.080753 1.905223 32 1 0 -0.880929 0.210912 -0.601379 33 1 0 0.739997 0.934521 -0.431161 34 1 0 0.577957 -0.812611 -0.537146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514851 0.000000 3 C 2.576982 1.529439 0.000000 4 C 3.905566 2.533322 1.497485 0.000000 5 C 5.122743 3.834094 2.573636 1.345929 0.000000 6 C 6.325727 4.907357 3.889227 2.436446 1.499433 7 C 6.527275 5.040424 4.387736 2.946155 2.533940 8 C 7.832554 6.330675 5.755367 4.300140 3.811364 9 C 8.829489 7.333395 6.571515 5.076428 4.313773 10 C 8.697547 7.256831 6.261793 4.807114 3.801138 11 C 7.544896 6.164949 5.034814 3.647372 2.518480 12 H 7.719908 6.446865 5.158994 3.942938 2.709939 13 H 9.628092 8.214038 7.151434 5.735737 4.660581 14 H 9.837853 8.332377 7.629308 6.134085 5.397079 15 H 8.197307 6.709888 6.347641 4.966525 4.676121 16 H 5.836015 4.368995 3.969619 2.704521 2.741861 17 C 5.669865 4.649094 3.168903 2.525370 1.493323 18 C 5.369736 4.662216 3.144385 3.112373 2.550234 19 C 6.381784 5.870059 4.393267 4.478762 3.823717 20 C 7.502907 6.887718 5.397452 5.235864 4.321285 21 C 7.738538 6.896670 5.423788 4.920057 3.796862 22 C 6.933726 5.908072 4.476932 3.721872 2.509556 23 H 7.452521 6.292433 4.972735 3.968528 2.697658 24 H 8.731905 7.863792 6.420744 5.832036 4.650533 25 H 8.353196 7.846560 6.377975 6.301418 5.404560 26 H 6.483079 6.199659 4.812459 5.158679 4.690510 27 H 4.610360 4.023735 2.585063 2.904579 2.785862 28 H 4.078582 2.572781 2.165329 1.083765 2.079086 29 H 2.748436 2.115925 1.096102 2.171044 3.019704 30 H 2.766603 2.130392 1.098241 2.162404 2.884649 31 O 2.383075 1.208826 2.407492 2.804535 4.128144 32 H 1.088124 2.145026 3.501260 4.676692 5.961449 33 H 1.093435 2.154215 2.833442 4.222675 5.300458 34 H 1.093949 2.154929 2.835632 4.224980 5.370246 6 7 8 9 10 6 C 0.000000 7 C 1.399178 0.000000 8 C 2.428413 1.390405 0.000000 9 C 2.814982 2.412421 1.389762 0.000000 10 C 2.431790 2.774793 2.399923 1.390591 0.000000 11 C 1.403284 2.399726 2.771535 2.410229 1.389014 12 H 2.145881 3.377041 3.848748 3.383935 2.139099 13 H 3.408545 3.858503 3.384925 2.149444 1.083800 14 H 3.898310 3.394513 2.149874 1.083336 2.152110 15 H 3.404649 2.143819 1.083737 2.147718 3.384406 16 H 2.148233 1.082684 2.143115 3.389410 3.857250 17 C 2.545097 3.754143 4.909397 5.163957 4.363471 18 C 3.821507 5.030438 6.231875 6.475550 5.593579 19 C 4.947019 6.190543 7.316235 7.427431 6.430324 20 C 5.146120 6.364739 7.343044 7.315153 6.278819 21 C 4.286174 5.423027 6.268569 6.185108 5.204744 22 C 2.912930 4.048625 4.958612 4.997279 4.118615 23 H 2.534780 3.479406 4.185571 4.155774 3.381246 24 H 4.890561 5.922327 6.594850 6.387924 5.426651 25 H 6.195634 7.407940 8.342273 8.248638 7.174183 26 H 5.901647 7.142608 8.302991 8.428182 7.411671 27 H 4.184494 5.311881 6.572300 6.913475 6.100807 28 H 2.566089 2.592538 3.844138 4.783307 4.778227 29 H 4.396488 5.103462 6.435017 7.101094 6.626667 30 H 4.270717 4.803760 6.193981 7.009932 6.664836 31 O 4.879254 4.700360 5.858893 6.969789 7.105372 32 H 7.043608 7.072477 8.308499 9.386858 9.381831 33 H 6.575160 6.816745 8.159881 9.161202 8.996450 34 H 6.651839 7.028794 8.340894 9.224433 8.958947 11 12 13 14 15 11 C 0.000000 12 H 1.078025 0.000000 13 H 2.143183 2.459621 0.000000 14 H 3.393576 4.280144 2.482200 0.000000 15 H 3.855157 4.932133 4.284059 2.477600 0.000000 16 H 3.383933 4.275775 4.940883 4.283064 2.460526 17 C 3.004501 2.696355 5.006565 6.217605 5.840143 18 C 4.214142 3.702569 6.140212 7.528465 7.154363 19 C 5.112961 4.423095 6.824084 8.438334 8.265268 20 C 5.099085 4.369797 6.558303 8.254296 8.300095 21 C 4.145481 3.535163 5.496496 7.079758 7.210973 22 C 2.958376 2.565231 4.610298 5.961074 5.904724 23 H 2.449667 2.340314 3.905259 5.065291 5.110035 24 H 4.583000 4.009706 5.591142 7.177399 7.504961 25 H 6.061133 5.277646 7.356518 9.147204 9.299124 26 H 6.083814 5.357499 7.777388 9.444471 9.246695 27 H 4.717070 4.283191 6.695727 7.980261 7.450619 28 H 3.844938 4.369589 5.771416 5.777143 4.352245 29 H 5.344744 5.284162 7.418231 8.162402 7.111811 30 H 5.397781 5.453985 7.540525 8.077527 6.786949 31 O 6.186252 6.647856 8.109883 7.895009 6.077752 32 H 8.308593 8.571781 10.345424 10.351279 8.553047 33 H 7.799748 7.931075 9.925294 10.188303 8.538654 34 H 7.753984 7.804138 9.821634 10.248795 8.797760 16 17 18 19 20 16 H 0.000000 17 C 4.046482 0.000000 18 C 5.217523 1.402958 0.000000 19 C 6.432264 2.436480 1.389949 0.000000 20 C 6.715970 2.828501 2.413414 1.389162 0.000000 21 C 5.868882 2.441071 2.771628 2.395777 1.390077 22 C 4.507510 1.409082 2.396854 2.768198 2.411276 23 H 4.060443 2.150395 3.375571 3.843352 3.379588 24 H 6.430457 3.415815 3.855211 3.381458 2.148754 25 H 7.769365 3.911801 3.395711 2.150493 1.083310 26 H 7.331723 3.410550 2.141995 1.083835 2.147073 27 H 5.385494 2.158327 1.079623 2.126033 3.377673 28 H 2.169613 3.476794 4.174441 5.546189 6.257146 29 H 4.838551 3.351898 2.929047 4.105852 5.292570 30 H 4.359182 3.069336 2.926618 3.974620 4.906961 31 O 3.915103 5.226368 5.496013 6.783230 7.708355 32 H 6.289284 6.642119 6.425456 7.463226 8.567133 33 H 6.109523 5.633413 5.270912 6.127289 7.179738 34 H 6.461787 5.786679 5.265165 6.206376 7.442890 21 22 23 24 25 21 C 0.000000 22 C 1.388667 0.000000 23 H 2.132494 1.076198 0.000000 24 H 1.083701 2.141318 2.448695 0.000000 25 H 2.153125 3.395036 4.275106 2.483723 0.000000 26 H 3.381104 3.851831 4.926668 4.281914 2.478579 27 H 3.850307 3.386398 4.284489 4.933764 4.268081 28 H 5.828996 4.545589 4.590194 6.674723 7.331769 29 H 5.544578 4.741997 5.385178 6.601414 6.217726 30 H 5.005684 4.228520 4.810800 5.976072 5.825293 31 O 7.538900 6.410356 6.611834 8.449500 8.715142 32 H 8.751466 7.891469 8.337798 9.726828 9.425766 33 H 7.468171 6.790749 7.355998 8.424621 7.961101 34 H 7.834727 7.117147 7.739797 8.874802 8.246930 26 27 28 29 30 26 H 0.000000 27 H 2.434690 0.000000 28 H 6.230329 3.931263 0.000000 29 H 4.332967 2.060648 2.880358 0.000000 30 H 4.379653 2.561379 2.961832 1.735070 0.000000 31 O 7.216274 4.942734 2.347940 3.090123 3.101232 32 H 7.570120 5.668775 4.636051 3.737346 3.755168 33 H 6.198269 4.627583 4.562857 3.097067 2.576918 34 H 6.157794 4.361578 4.509153 2.560564 3.115253 31 32 33 34 31 O 0.000000 32 H 2.520026 0.000000 33 H 3.097469 1.783251 0.000000 34 H 3.098075 1.783276 1.757828 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -5.014619 -0.812306 0.094262 2 6 0 -3.586172 -1.312463 0.029786 3 6 0 -2.515132 -0.236173 -0.153673 4 6 0 -1.121044 -0.780071 -0.209845 5 6 0 0.056316 -0.130099 -0.156152 6 6 0 1.306520 -0.955952 -0.099089 7 6 0 1.348911 -2.186855 0.564823 8 6 0 2.502180 -2.963509 0.562202 9 6 0 3.645787 -2.521809 -0.092399 10 6 0 3.630301 -1.288228 -0.734103 11 6 0 2.479257 -0.510782 -0.728150 12 1 0 2.490121 0.463403 -1.189651 13 1 0 4.520993 -0.923489 -1.232354 14 1 0 4.545980 -3.124482 -0.085042 15 1 0 2.508575 -3.913884 1.083002 16 1 0 0.471022 -2.534598 1.094530 17 6 0 0.226562 1.347337 -0.021192 18 6 0 -0.673523 2.280258 -0.557659 19 6 0 -0.477694 3.647918 -0.405620 20 6 0 0.626747 4.130589 0.285038 21 6 0 1.547732 3.227295 0.802881 22 6 0 1.359663 1.861050 0.640393 23 1 0 2.108659 1.179887 1.005391 24 1 0 2.427296 3.586767 1.323991 25 1 0 0.779303 5.197246 0.396977 26 1 0 -1.191305 4.339758 -0.837841 27 1 0 -1.527868 1.945809 -1.126715 28 1 0 -1.089057 -1.862417 -0.255117 29 1 0 -2.790418 0.318692 -1.057987 30 1 0 -2.639795 0.488374 0.662184 31 8 0 -3.320672 -2.488286 0.120389 32 1 0 -5.695132 -1.650952 0.226884 33 1 0 -5.133253 -0.107940 0.922147 34 1 0 -5.270508 -0.273081 -0.822516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4273485 0.3315539 0.1946053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1175.5718986430 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.39D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 9.11D-07 NBFU= 579 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999877 0.000581 0.003482 -0.015275 Ang= 1.80 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) = -732.862736352 A.U. after 15 cycles NFock= 15 Conv=0.60D-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 -0.000260419 -0.000314559 -0.000034173 2 6 0.001308403 0.000833232 -0.000145104 3 6 -0.000278801 0.001445594 -0.000909288 4 6 -0.000006461 -0.000989876 -0.000301283 5 6 0.000931789 0.008821155 0.002838223 6 6 0.002883935 -0.004017044 0.000343903 7 6 -0.000279315 -0.001012635 -0.000583602 8 6 -0.000469320 0.000438670 -0.000551906 9 6 -0.000290557 0.000356717 0.000583363 10 6 0.001015162 0.000122836 -0.000109597 11 6 -0.005550834 0.000442153 0.001220059 12 1 0.000470736 -0.004717236 0.000184056 13 1 -0.000059523 -0.000221073 0.000028782 14 1 -0.000111771 -0.000337849 0.000097979 15 1 0.000059042 0.000212864 -0.000107234 16 1 -0.000338519 0.000364890 0.000367104 17 6 0.001324071 -0.002315529 0.003341481 18 6 -0.001187149 0.000464809 -0.000036789 19 6 0.000153420 0.000060595 -0.000685405 20 6 0.000528196 -0.000619949 -0.000138540 21 6 -0.000754782 -0.000073802 0.000487587 22 6 0.001868667 0.000096136 -0.006645476 23 1 -0.000425304 0.004621959 0.000501519 24 1 -0.000047489 0.000210733 0.000034029 25 1 0.000035714 0.000392479 -0.000119471 26 1 -0.000045815 -0.000179481 0.000007253 27 1 -0.000266154 -0.000309219 0.000231296 28 1 0.000403081 -0.002338905 -0.000586588 29 1 -0.000746845 -0.000702962 -0.000061056 30 1 0.000832172 -0.000844681 0.000388451 31 8 -0.000708235 -0.000119665 0.000278383 32 1 -0.000015323 0.000001729 -0.000004331 33 1 0.000089552 0.000114018 0.000020984 34 1 -0.000061326 0.000113896 0.000065392 ------------------------------------------------------------------- Cartesian Forces: Max 0.008821155 RMS 0.001652185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015159189 RMS 0.002327157 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.57D-03 DEPred=-3.57D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 7.1352D-01 1.3847D+00 Trust test= 1.00D+00 RLast= 4.62D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00381 0.00448 0.00588 0.00663 Eigenvalues --- 0.01339 0.01414 0.01533 0.01733 0.01790 Eigenvalues --- 0.01983 0.02003 0.02076 0.02088 0.02103 Eigenvalues --- 0.02154 0.02179 0.02238 0.02244 0.02255 Eigenvalues --- 0.02256 0.02264 0.02267 0.02280 0.02292 Eigenvalues --- 0.02694 0.04616 0.05832 0.06271 0.07250 Eigenvalues --- 0.07339 0.10219 0.13256 0.14004 0.15976 Eigenvalues --- 0.15992 0.15995 0.15995 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16039 0.16070 0.20279 0.21887 0.21989 Eigenvalues --- 0.21996 0.22000 0.22030 0.23093 0.23547 Eigenvalues --- 0.24886 0.24954 0.24994 0.25002 0.28015 Eigenvalues --- 0.28985 0.29627 0.31002 0.32434 0.33946 Eigenvalues --- 0.33994 0.34282 0.34461 0.35043 0.35496 Eigenvalues --- 0.35515 0.35521 0.35527 0.35535 0.35614 Eigenvalues --- 0.35626 0.36323 0.36662 0.37322 0.37542 Eigenvalues --- 0.40364 0.40543 0.41817 0.41896 0.44837 Eigenvalues --- 0.45053 0.46488 0.46627 0.47383 0.47434 Eigenvalues --- 0.47944 0.48214 0.51778 0.57656 1.00121 Eigenvalues --- 1.02470 RFO step: Lambda=-3.51667456D-03 EMin= 3.13261724D-03 Quartic linear search produced a step of 0.24338. Iteration 1 RMS(Cart)= 0.15375873 RMS(Int)= 0.00736378 Iteration 2 RMS(Cart)= 0.01370070 RMS(Int)= 0.00015762 Iteration 3 RMS(Cart)= 0.00010031 RMS(Int)= 0.00015136 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86265 -0.00007 0.00031 0.00042 0.00074 2.86339 R2 2.05626 0.00002 0.00003 0.00011 0.00014 2.05640 R3 2.06629 0.00013 -0.00010 0.00024 0.00014 2.06643 R4 2.06726 -0.00014 0.00010 -0.00027 -0.00017 2.06709 R5 2.89022 -0.00033 -0.00134 -0.00412 -0.00546 2.88476 R6 2.28435 0.00075 0.00010 0.00100 0.00110 2.28545 R7 2.82984 0.00044 -0.00057 0.00038 -0.00019 2.82965 R8 2.07133 0.00026 -0.00005 0.00076 0.00072 2.07205 R9 2.07537 -0.00024 -0.00032 -0.00133 -0.00165 2.07373 R10 2.54344 0.00069 -0.00017 -0.00006 -0.00023 2.54321 R11 2.04802 -0.00040 -0.00029 -0.00105 -0.00134 2.04668 R12 2.83352 0.00206 0.00110 -0.01038 -0.00927 2.82424 R13 2.82197 0.00182 0.00550 -0.00584 -0.00034 2.82163 R14 2.64406 0.00085 -0.00059 -0.00172 -0.00231 2.64175 R15 2.65182 0.00097 0.00237 0.00161 0.00400 2.65582 R16 2.62748 -0.00027 0.00061 0.00096 0.00154 2.62902 R17 2.04598 0.00010 -0.00029 0.00021 -0.00009 2.04589 R18 2.62627 0.00005 -0.00191 -0.00129 -0.00322 2.62305 R19 2.04797 0.00002 -0.00002 0.00006 0.00005 2.04801 R20 2.62784 0.00034 -0.00018 0.00291 0.00273 2.63057 R21 2.04721 0.00013 0.00007 0.00055 0.00062 2.04782 R22 2.62486 0.00016 -0.00098 -0.00295 -0.00391 2.62094 R23 2.04808 0.00009 -0.00003 0.00016 0.00012 2.04821 R24 2.03717 0.00231 -0.00461 0.00227 -0.00233 2.03484 R25 2.65121 -0.00011 0.00030 -0.00306 -0.00276 2.64844 R26 2.66278 -0.00093 0.00279 -0.00207 0.00072 2.66350 R27 2.62662 0.00003 0.00036 0.00117 0.00153 2.62815 R28 2.04019 0.00013 -0.00019 0.00142 0.00123 2.04142 R29 2.62514 -0.00032 -0.00162 -0.00078 -0.00239 2.62275 R30 2.04815 0.00004 -0.00002 0.00010 0.00008 2.04823 R31 2.62687 0.00038 -0.00063 0.00250 0.00188 2.62874 R32 2.04716 0.00010 0.00008 0.00041 0.00049 2.04765 R33 2.62420 -0.00014 -0.00036 -0.00230 -0.00266 2.62154 R34 2.04790 0.00010 -0.00004 0.00012 0.00008 2.04798 R35 2.03372 0.00211 -0.00456 0.00311 -0.00145 2.03227 A1 1.91819 0.00002 0.00002 0.00021 0.00024 1.91842 A2 1.92540 -0.00008 0.00020 -0.00025 -0.00005 1.92535 A3 1.92586 -0.00001 -0.00014 -0.00031 -0.00044 1.92541 A4 1.91383 0.00003 -0.00006 0.00011 0.00005 1.91388 A5 1.91320 0.00001 -0.00004 0.00007 0.00003 1.91323 A6 1.86671 0.00003 0.00001 0.00017 0.00019 1.86690 A7 2.01873 0.00035 0.00059 0.00274 0.00332 2.02204 A8 2.12360 -0.00024 0.00018 -0.00073 -0.00056 2.12304 A9 2.14086 -0.00011 -0.00076 -0.00200 -0.00277 2.13809 A10 1.98323 -0.00006 0.00042 0.00137 0.00179 1.98502 A11 1.85388 0.00007 -0.00031 0.00053 0.00022 1.85410 A12 1.87095 0.00032 0.00160 0.00692 0.00852 1.87947 A13 1.96787 -0.00011 0.00020 -0.00191 -0.00172 1.96615 A14 1.95321 -0.00021 -0.00136 -0.00518 -0.00656 1.94665 A15 1.82391 0.00002 -0.00051 -0.00129 -0.00183 1.82208 A16 2.26200 -0.00077 -0.00695 -0.02345 -0.03053 2.23147 A17 1.97336 -0.00004 0.00620 0.01487 0.02093 1.99428 A18 2.04669 0.00082 0.00047 0.00842 0.00875 2.05544 A19 2.05432 -0.00473 -0.00470 0.01745 0.01178 2.06609 A20 2.19089 -0.01024 0.00023 -0.00475 -0.00551 2.18538 A21 2.03356 0.01516 0.00339 -0.00482 -0.00241 2.03115 A22 2.12687 -0.00505 -0.00371 -0.00144 -0.00517 2.12170 A23 2.10020 0.00670 0.00230 -0.00744 -0.00516 2.09504 A24 2.05609 -0.00167 0.00140 0.00886 0.01029 2.06638 A25 2.11255 0.00130 -0.00087 -0.00465 -0.00554 2.10701 A26 2.08305 -0.00007 -0.00415 -0.00366 -0.00782 2.07523 A27 2.08756 -0.00124 0.00507 0.00828 0.01335 2.10091 A28 2.10121 -0.00006 -0.00072 -0.00232 -0.00307 2.09814 A29 2.08729 -0.00013 0.00165 0.00280 0.00447 2.09175 A30 2.09464 0.00019 -0.00093 -0.00048 -0.00139 2.09324 A31 2.08304 -0.00047 0.00202 0.00496 0.00698 2.09001 A32 2.09874 0.00037 -0.00105 -0.00164 -0.00269 2.09606 A33 2.10121 0.00012 -0.00101 -0.00328 -0.00429 2.09691 A34 2.09875 0.00037 -0.00034 -0.00118 -0.00148 2.09727 A35 2.09617 -0.00018 -0.00145 -0.00272 -0.00419 2.09198 A36 2.08821 -0.00018 0.00177 0.00397 0.00572 2.09393 A37 2.11401 0.00058 -0.00162 -0.00576 -0.00746 2.10656 A38 2.07946 0.00125 -0.00265 -0.00353 -0.00634 2.07312 A39 2.08934 -0.00179 0.00422 0.00919 0.01325 2.10258 A40 2.15339 -0.00778 -0.00033 -0.00281 -0.00321 2.15018 A41 2.08840 0.00892 0.00095 -0.00645 -0.00557 2.08283 A42 2.04094 -0.00107 -0.00069 0.00974 0.00891 2.04984 A43 2.12009 0.00136 0.00012 -0.00427 -0.00423 2.11586 A44 2.09815 -0.00100 -0.00172 -0.00466 -0.00638 2.09177 A45 2.06458 -0.00037 0.00154 0.00866 0.01020 2.07478 A46 2.10398 -0.00056 -0.00020 -0.00321 -0.00345 2.10053 A47 2.08484 0.00017 0.00134 0.00338 0.00474 2.08959 A48 2.09433 0.00039 -0.00116 -0.00018 -0.00132 2.09301 A49 2.07851 -0.00059 0.00115 0.00428 0.00537 2.08388 A50 2.10070 0.00041 -0.00077 -0.00172 -0.00249 2.09820 A51 2.10369 0.00020 -0.00045 -0.00250 -0.00295 2.10074 A52 2.10134 0.00053 -0.00019 -0.00042 -0.00065 2.10069 A53 2.09593 -0.00016 -0.00134 -0.00181 -0.00313 2.09280 A54 2.08580 -0.00036 0.00150 0.00229 0.00380 2.08960 A55 2.12061 0.00038 -0.00040 -0.00652 -0.00702 2.11359 A56 2.08075 0.00127 -0.00268 -0.00385 -0.00656 2.07420 A57 2.08148 -0.00161 0.00301 0.01045 0.01342 2.09490 D1 -3.14000 -0.00004 0.00041 -0.00391 -0.00350 3.13969 D2 -0.00012 0.00005 -0.00047 0.00457 0.00411 0.00399 D3 -1.02760 -0.00004 0.00048 -0.00380 -0.00333 -1.03092 D4 2.11228 0.00005 -0.00040 0.00468 0.00428 2.11657 D5 1.03128 -0.00005 0.00053 -0.00394 -0.00341 1.02787 D6 -2.11203 0.00003 -0.00035 0.00455 0.00420 -2.10782 D7 3.14046 0.00005 -0.00072 -0.00042 -0.00113 3.13934 D8 -0.96920 -0.00008 -0.00041 -0.00157 -0.00198 -0.97118 D9 0.97312 0.00011 -0.00044 0.00019 -0.00025 0.97287 D10 0.00060 -0.00004 0.00017 -0.00899 -0.00881 -0.00821 D11 2.17412 -0.00017 0.00048 -0.01015 -0.00967 2.16446 D12 -2.16674 0.00002 0.00045 -0.00838 -0.00793 -2.17468 D13 -2.94378 0.00070 0.03142 0.11745 0.14892 -2.79486 D14 0.14431 0.00100 0.01819 0.11429 0.13244 0.27674 D15 1.22868 0.00074 0.03136 0.11718 0.14859 1.37727 D16 -1.96643 0.00103 0.01813 0.11402 0.13211 -1.83432 D17 -0.82164 0.00093 0.03281 0.12365 0.15649 -0.66515 D18 2.26644 0.00122 0.01958 0.12049 0.14000 2.40645 D19 3.03769 0.00125 -0.01821 0.03236 0.01438 3.05207 D20 0.00088 -0.00183 0.00780 -0.06067 -0.05297 -0.05209 D21 -0.04851 0.00096 -0.00451 0.03553 0.03111 -0.01740 D22 -3.08533 -0.00212 0.02150 -0.05751 -0.03624 -3.12156 D23 -0.59009 -0.00448 0.01653 -0.00322 0.01313 -0.57696 D24 2.54364 -0.00657 0.01442 -0.00605 0.00821 2.55185 D25 2.45624 -0.00311 -0.00711 0.08122 0.07427 2.53051 D26 -0.69322 -0.00520 -0.00922 0.07839 0.06934 -0.62388 D27 -0.56196 -0.00333 -0.04759 -0.08104 -0.12896 -0.69091 D28 2.61296 -0.00599 -0.03453 -0.09925 -0.13407 2.47889 D29 2.68331 -0.00533 -0.02187 -0.17429 -0.19587 2.48744 D30 -0.42496 -0.00798 -0.00881 -0.19249 -0.20098 -0.62594 D31 3.09664 -0.00056 -0.00635 -0.00252 -0.00892 3.08773 D32 -0.05303 -0.00117 -0.00252 -0.00674 -0.00932 -0.06235 D33 -0.03728 0.00144 -0.00429 0.00031 -0.00400 -0.04128 D34 3.09623 0.00083 -0.00046 -0.00391 -0.00440 3.09183 D35 -3.09351 0.00075 0.00602 0.00453 0.01061 -3.08290 D36 0.07780 -0.00080 0.01861 0.00844 0.02691 0.10471 D37 0.04053 -0.00127 0.00400 0.00177 0.00577 0.04630 D38 -3.07134 -0.00282 0.01658 0.00568 0.02207 -3.04927 D39 0.01197 -0.00067 0.00133 -0.00514 -0.00379 0.00818 D40 -3.14013 -0.00054 0.00118 -0.00475 -0.00354 3.13952 D41 -3.12152 -0.00006 -0.00238 -0.00086 -0.00329 -3.12480 D42 0.00957 0.00007 -0.00253 -0.00046 -0.00304 0.00653 D43 0.01130 -0.00028 0.00202 0.00757 0.00961 0.02091 D44 3.13146 0.00041 -0.00032 0.00963 0.00929 3.14075 D45 -3.11974 -0.00041 0.00216 0.00716 0.00932 -3.11041 D46 0.00042 0.00028 -0.00018 0.00921 0.00901 0.00943 D47 -0.00810 0.00046 -0.00230 -0.00547 -0.00779 -0.01589 D48 3.12144 0.00106 -0.00405 0.00214 -0.00198 3.11946 D49 -3.12822 -0.00023 0.00005 -0.00755 -0.00750 -3.13571 D50 0.00132 0.00036 -0.00171 0.00006 -0.00169 -0.00037 D51 -0.01841 0.00030 -0.00074 0.00095 0.00023 -0.01819 D52 3.09330 0.00191 -0.01331 -0.00320 -0.01668 3.07661 D53 3.13519 -0.00029 0.00102 -0.00658 -0.00552 3.12966 D54 -0.03629 0.00133 -0.01156 -0.01073 -0.02243 -0.05872 D55 3.13907 -0.00129 0.00211 -0.02288 -0.02085 3.11822 D56 -0.03206 -0.00177 -0.00065 -0.03353 -0.03417 -0.06623 D57 -0.03501 0.00147 -0.01064 -0.00541 -0.01608 -0.05109 D58 3.07705 0.00099 -0.01340 -0.01606 -0.02940 3.04765 D59 -3.12682 0.00105 -0.00042 0.02606 0.02567 -3.10116 D60 0.04287 -0.00062 0.00946 0.02218 0.03157 0.07445 D61 0.04598 -0.00129 0.01182 0.00922 0.02105 0.06704 D62 -3.06750 -0.00296 0.02169 0.00534 0.02696 -3.04054 D63 0.00299 -0.00067 0.00228 -0.00293 -0.00066 0.00233 D64 3.13635 -0.00051 0.00070 -0.00479 -0.00411 3.13224 D65 -3.10962 -0.00019 0.00502 0.00773 0.01279 -3.09682 D66 0.02374 -0.00003 0.00344 0.00587 0.00935 0.03309 D67 0.01961 -0.00038 0.00533 0.00739 0.01275 0.03235 D68 3.13564 0.00044 -0.00036 0.00993 0.00959 -3.13795 D69 -3.11371 -0.00055 0.00692 0.00924 0.01617 -3.09754 D70 0.00233 0.00028 0.00123 0.01178 0.01302 0.01534 D71 -0.00874 0.00057 -0.00416 -0.00356 -0.00771 -0.01645 D72 3.11624 0.00113 -0.00722 0.00122 -0.00601 3.11023 D73 -3.12473 -0.00026 0.00155 -0.00612 -0.00456 -3.12929 D74 0.00025 0.00030 -0.00151 -0.00135 -0.00286 -0.00261 D75 -0.02498 0.00026 -0.00464 -0.00475 -0.00936 -0.03434 D76 3.08849 0.00197 -0.01448 -0.00109 -0.01565 3.07284 D77 3.13313 -0.00030 -0.00159 -0.00945 -0.01099 3.12214 D78 -0.03658 0.00142 -0.01143 -0.00580 -0.01729 -0.05387 Item Value Threshold Converged? Maximum Force 0.015159 0.000450 NO RMS Force 0.002327 0.000300 NO Maximum Displacement 0.635892 0.001800 NO RMS Displacement 0.159119 0.001200 NO Predicted change in Energy=-2.292595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194555 0.218898 -0.147661 2 6 0 0.023539 0.135249 1.355572 3 6 0 1.284871 -0.188789 2.152065 4 6 0 1.062690 -0.256786 3.631314 5 6 0 1.980762 -0.153540 4.609928 6 6 0 1.508683 -0.136055 6.027828 7 6 0 0.285677 0.439327 6.384854 8 6 0 -0.166277 0.389664 7.699679 9 6 0 0.600431 -0.226503 8.679070 10 6 0 1.836422 -0.773599 8.346234 11 6 0 2.292430 -0.720431 7.037479 12 1 0 3.272574 -1.088206 6.785417 13 1 0 2.445771 -1.236911 9.113568 14 1 0 0.246877 -0.263385 9.702770 15 1 0 -1.115742 0.842095 7.961143 16 1 0 -0.302970 0.932831 5.621929 17 6 0 3.451667 -0.007682 4.398660 18 6 0 4.156212 -0.698809 3.403597 19 6 0 5.522645 -0.511128 3.225140 20 6 0 6.221584 0.370148 4.038218 21 6 0 5.550793 1.035597 5.059146 22 6 0 4.191505 0.836051 5.251502 23 1 0 3.690955 1.303526 6.080639 24 1 0 6.094340 1.703305 5.717345 25 1 0 7.285537 0.517249 3.895087 26 1 0 6.044933 -1.064940 2.453582 27 1 0 3.643723 -1.421304 2.785254 28 1 0 0.022579 -0.339083 3.921839 29 1 0 1.674948 -1.127062 1.740054 30 1 0 2.044347 0.559671 1.892792 31 8 0 -1.050963 0.309614 1.882554 32 1 0 -0.759336 0.451416 -0.616918 33 1 0 0.927916 0.988440 -0.404074 34 1 0 0.575595 -0.728465 -0.539885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515240 0.000000 3 C 2.577545 1.526552 0.000000 4 C 3.906480 2.532297 1.497387 0.000000 5 C 5.095478 3.808537 2.554721 1.345808 0.000000 6 C 6.323733 4.910116 3.882578 2.440649 1.494525 7 C 6.536869 5.045281 4.394249 2.944538 2.524910 8 C 7.857488 6.352043 5.763372 4.298820 3.801501 9 C 8.847276 7.355086 6.562901 5.068968 4.297505 10 C 8.707872 7.278867 6.246115 4.805854 3.790157 11 C 7.543849 6.177712 5.016482 3.650916 2.512272 12 H 7.697421 6.444865 5.121315 3.939950 2.697245 13 H 9.641458 8.242362 7.135039 5.738350 4.655395 14 H 9.862369 8.359695 7.622082 6.126024 5.381028 15 H 8.237594 6.740264 6.369541 4.969962 4.670146 16 H 5.834844 4.352533 3.977339 2.691238 2.723927 17 C 5.597245 4.586161 3.126499 2.521524 1.493141 18 C 5.398920 4.687115 3.173492 3.133228 2.546593 19 C 6.348013 5.844079 4.383392 4.485629 3.819744 20 C 7.339587 6.757775 5.314237 5.212754 4.311110 21 C 7.514461 6.713987 5.305500 4.883853 3.789586 22 C 6.745921 5.748160 4.370964 3.689008 2.505652 23 H 7.224470 6.094348 4.842514 3.916829 2.685293 24 H 8.450398 7.637964 6.278713 5.788867 4.647125 25 H 8.167916 7.702706 6.288451 6.276347 5.394590 26 H 6.530055 6.237248 4.849406 5.182944 4.690199 27 H 4.815498 4.191967 2.735728 2.955275 2.775265 28 H 4.111174 2.609735 2.179007 1.083055 2.083836 29 H 2.750753 2.113861 1.096481 2.170048 3.045890 30 H 2.775123 2.133637 1.097369 2.157014 2.809900 31 O 2.383552 1.209408 2.403573 2.801161 4.104197 32 H 1.088198 2.145594 3.500844 4.676410 5.932455 33 H 1.093509 2.154574 2.836747 4.225294 5.249078 34 H 1.093859 2.154884 2.835651 4.225949 5.368949 6 7 8 9 10 6 C 0.000000 7 C 1.397954 0.000000 8 C 2.424244 1.391220 0.000000 9 C 2.803958 2.409528 1.388059 0.000000 10 C 2.426702 2.779031 2.404583 1.392037 0.000000 11 C 1.405400 2.407907 2.777779 2.408660 1.386942 12 H 2.142859 3.378663 3.853008 3.386562 2.144216 13 H 3.407610 3.862856 3.386388 2.148253 1.083866 14 H 3.887616 3.391736 2.146984 1.083662 2.151083 15 H 3.403247 2.147296 1.083762 2.145360 3.387334 16 H 2.142279 1.082638 2.151920 3.392093 3.861443 17 C 2.538869 3.764077 4.913668 5.147750 4.333473 18 C 3.769973 5.016402 6.190720 6.379441 5.460466 19 C 4.909953 6.189750 7.293612 7.352180 6.315279 20 C 5.140644 6.383297 7.362842 7.313744 6.252743 21 C 4.318537 5.462095 6.330445 6.261216 5.279649 22 C 2.957229 4.086241 5.018276 5.076716 4.208890 23 H 2.614861 3.526373 4.281901 4.317889 3.589800 24 H 4.950545 5.981954 6.697061 6.532917 5.583545 25 H 6.192531 7.429876 8.367840 8.254108 7.153451 26 H 5.849413 7.133495 8.259330 8.312778 7.247054 27 H 4.089566 5.262655 6.476672 6.739899 5.883057 28 H 2.585521 2.596457 3.852118 4.793519 4.801469 29 H 4.403947 5.094882 6.419323 7.079233 6.617600 30 H 4.227233 4.825560 6.215762 6.982587 6.593008 31 O 4.892209 4.698312 5.884558 7.014781 7.161669 32 H 7.045686 7.079337 8.337945 9.419338 9.411521 33 H 6.555238 6.841312 8.199184 9.169887 8.972071 34 H 6.660065 7.028500 8.348114 9.232644 8.975235 11 12 13 14 15 11 C 0.000000 12 H 1.076790 0.000000 13 H 2.144857 2.475077 0.000000 14 H 3.390715 4.283237 2.475893 0.000000 15 H 3.861382 4.936163 4.281906 2.472262 0.000000 16 H 3.387205 4.268818 4.945189 4.287951 2.478054 17 C 2.969042 2.626065 4.975258 6.202390 5.854454 18 C 4.084025 3.516981 5.984893 7.426444 7.137164 19 C 5.001203 4.251049 6.683376 8.357918 8.266143 20 C 5.061934 4.286089 6.526758 8.257459 8.333572 21 C 4.196947 3.561016 5.589615 7.168132 7.273357 22 C 3.036253 2.626803 4.718083 6.048357 5.958947 23 H 2.639663 2.528268 4.147646 5.238007 5.182041 24 H 4.698060 4.110435 5.787163 7.344678 7.600105 25 H 6.028068 5.199555 7.330277 9.158674 9.339156 26 H 5.933977 5.143084 7.572249 9.317224 9.232837 27 H 4.516485 4.031129 6.443341 7.793033 7.386833 28 H 3.873611 4.395876 5.799311 5.785776 4.359694 29 H 5.348771 5.292410 7.414509 8.135734 7.097005 30 H 5.307355 5.306771 7.451742 8.056306 6.847686 31 O 6.229970 6.684679 8.179636 7.947861 6.102210 32 H 8.323239 8.568623 10.382944 10.393237 8.594346 33 H 7.756214 7.842108 9.891491 10.206820 8.612480 34 H 7.769430 7.814292 9.846077 10.258476 8.808789 16 17 18 19 20 16 H 0.000000 17 C 4.059341 0.000000 18 C 5.240949 1.401496 0.000000 19 C 6.462771 2.433015 1.390759 0.000000 20 C 6.737548 2.818708 2.410637 1.387897 0.000000 21 C 5.881651 2.435365 2.773781 2.399318 1.391070 22 C 4.510752 1.409463 2.402456 2.773621 2.410466 23 H 4.037235 2.146062 3.375258 3.847329 3.383306 24 H 6.444246 3.413228 3.857450 3.382549 2.147782 25 H 7.793596 3.902269 3.393087 2.148063 1.083570 26 H 7.370575 3.409715 2.145658 1.083879 2.145171 27 H 5.400468 2.153669 1.080273 2.133604 3.380027 28 H 2.148034 3.477906 4.181495 5.546686 6.240530 29 H 4.819157 3.387909 3.017854 4.170087 5.309905 30 H 4.422172 2.929473 2.885528 3.875606 4.699796 31 O 3.864041 5.167702 5.517713 6.759326 7.585545 32 H 6.274013 6.565008 6.453694 7.426384 8.391075 33 H 6.150682 5.516143 5.269446 6.044124 6.938239 34 H 6.442029 5.760256 5.326607 6.220607 7.351406 21 22 23 24 25 21 C 0.000000 22 C 1.387258 0.000000 23 H 2.138745 1.075431 0.000000 24 H 1.083745 2.142410 2.463344 0.000000 25 H 2.152454 3.393308 4.279707 2.479174 0.000000 26 H 3.383104 3.857113 4.930151 4.279927 2.473936 27 H 3.852772 3.387933 4.276271 4.936178 4.272297 28 H 5.808990 4.530882 4.562408 6.652930 7.313316 29 H 5.542169 4.745223 5.367749 6.584895 6.231103 30 H 4.748417 3.995949 4.560998 5.686611 5.610799 31 O 7.362130 6.253832 6.410739 8.228205 8.578499 32 H 8.507449 7.687465 8.086313 9.416102 9.224018 33 H 7.156814 6.531445 7.055861 8.042060 7.689223 34 H 7.695041 7.004476 7.593800 8.690396 8.139048 26 27 28 29 30 26 H 0.000000 27 H 2.450063 0.000000 28 H 6.241105 3.946608 0.000000 29 H 4.428289 2.248355 2.848056 0.000000 30 H 4.354140 2.697917 3.002055 1.733451 0.000000 31 O 7.250325 5.084390 2.394156 3.084629 3.105411 32 H 7.617439 5.871012 4.672965 3.738000 3.764439 33 H 6.210187 4.832628 4.614703 3.103336 2.589567 34 H 6.244014 4.577116 4.512697 2.562339 3.120007 31 32 33 34 31 O 0.000000 32 H 2.520420 0.000000 33 H 3.099264 1.783400 0.000000 34 H 3.097017 1.783281 1.757936 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.942126 -1.001691 0.111987 2 6 0 -3.497655 -1.457179 0.067416 3 6 0 -2.467909 -0.375291 -0.248020 4 6 0 -1.057095 -0.876217 -0.277081 5 6 0 0.076136 -0.160154 -0.157743 6 6 0 1.377105 -0.893519 -0.100627 7 6 0 1.480962 -2.154200 0.494498 8 6 0 2.686147 -2.849081 0.481736 9 6 0 3.807633 -2.291539 -0.116699 10 6 0 3.729350 -1.022338 -0.683062 11 6 0 2.530816 -0.324587 -0.666681 12 1 0 2.478888 0.680530 -1.049462 13 1 0 4.609221 -0.576761 -1.132566 14 1 0 4.745610 -2.834177 -0.124837 15 1 0 2.751227 -3.824722 0.949100 16 1 0 0.608680 -2.579885 0.974106 17 6 0 0.146210 1.325902 -0.030482 18 6 0 -0.680101 2.197693 -0.752551 19 6 0 -0.598719 3.575519 -0.581721 20 6 0 0.312526 4.118628 0.313222 21 6 0 1.171245 3.274691 1.009962 22 6 0 1.105138 1.901068 0.827554 23 1 0 1.812641 1.258091 1.320069 24 1 0 1.905705 3.691880 1.688951 25 1 0 0.371770 5.192263 0.447097 26 1 0 -1.243603 4.227684 -1.159302 27 1 0 -1.368272 1.802648 -1.485593 28 1 0 -0.968619 -1.953655 -0.342714 29 1 0 -2.776427 0.073342 -1.199763 30 1 0 -2.594443 0.429798 0.486853 31 8 0 -3.189538 -2.609943 0.264566 32 1 0 -5.589979 -1.845412 0.341325 33 1 0 -5.071318 -0.222493 0.868243 34 1 0 -5.232745 -0.565824 -0.848267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4298057 0.3317847 0.1973030 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1176.9800995029 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.24D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 7.91D-07 NBFU= 579 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999578 -0.000675 0.004903 -0.028610 Ang= -3.33 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) = -732.865565034 A.U. after 15 cycles NFock= 15 Conv=0.75D-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 -0.000148467 0.000043716 0.000129853 2 6 0.000300497 0.000194544 -0.000370077 3 6 0.000180881 0.001850357 -0.000744005 4 6 0.003778169 0.000925922 -0.000380792 5 6 0.000219630 0.001892165 0.002946692 6 6 0.004036628 -0.003102569 0.000443368 7 6 0.000007112 -0.001406360 0.000842188 8 6 -0.000943955 0.000845397 -0.002340665 9 6 0.000577922 -0.000544253 0.002512975 10 6 -0.000143763 -0.000119171 0.001094995 11 6 -0.006515686 0.004129719 -0.000692913 12 1 0.001679182 -0.005438912 0.000612535 13 1 0.000276503 -0.000037286 -0.000184159 14 1 0.000060875 -0.000108106 0.000026575 15 1 -0.000045489 0.000125682 -0.000359767 16 1 -0.001127929 0.000673622 0.001297643 17 6 0.001094853 0.001010251 0.002201284 18 6 -0.001641179 0.000977891 0.000921007 19 6 -0.000156239 -0.000585136 -0.000749739 20 6 0.001421791 0.000006620 0.000199433 21 6 0.000154909 0.000442298 0.000963128 22 6 0.000403134 -0.003534824 -0.007945192 23 1 -0.001351990 0.005420465 0.001334616 24 1 -0.000168304 0.000044360 0.000239976 25 1 -0.000065023 0.000259724 0.000008707 26 1 -0.000329159 -0.000137757 -0.000099125 27 1 -0.001082005 -0.000061039 -0.001022832 28 1 0.000228246 -0.002064228 -0.001087009 29 1 -0.000459102 -0.001126606 0.000074358 30 1 0.000311154 -0.000831758 -0.000024678 31 8 -0.000631023 0.000106200 0.000041514 32 1 0.000004614 0.000005791 0.000053653 33 1 0.000082553 0.000057145 -0.000009557 34 1 -0.000009339 0.000086136 0.000066012 ------------------------------------------------------------------- Cartesian Forces: Max 0.007945192 RMS 0.001736630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011537074 RMS 0.001968292 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.83D-03 DEPred=-2.29D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 1.2000D+00 1.5492D+00 Trust test= 1.23D+00 RLast= 5.16D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00355 0.00450 0.00560 0.00588 Eigenvalues --- 0.01388 0.01473 0.01557 0.01779 0.01918 Eigenvalues --- 0.02003 0.02058 0.02090 0.02104 0.02154 Eigenvalues --- 0.02176 0.02199 0.02240 0.02251 0.02256 Eigenvalues --- 0.02256 0.02264 0.02278 0.02281 0.02293 Eigenvalues --- 0.02691 0.04541 0.04650 0.06240 0.07250 Eigenvalues --- 0.07341 0.10236 0.13376 0.14253 0.15970 Eigenvalues --- 0.15990 0.15993 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16011 Eigenvalues --- 0.16035 0.16086 0.20633 0.21894 0.21984 Eigenvalues --- 0.21998 0.22024 0.22040 0.23039 0.23633 Eigenvalues --- 0.24844 0.24989 0.25000 0.25166 0.27917 Eigenvalues --- 0.29011 0.29627 0.31003 0.32425 0.33942 Eigenvalues --- 0.33988 0.34281 0.34460 0.35043 0.35509 Eigenvalues --- 0.35514 0.35524 0.35534 0.35611 0.35615 Eigenvalues --- 0.35751 0.36342 0.36651 0.37227 0.37437 Eigenvalues --- 0.40313 0.40524 0.41709 0.41924 0.44905 Eigenvalues --- 0.45038 0.46490 0.46602 0.47393 0.47428 Eigenvalues --- 0.47910 0.48232 0.51426 0.59672 0.77268 Eigenvalues --- 1.00464 RFO step: Lambda=-2.55420088D-03 EMin= 3.06982551D-03 Quartic linear search produced a step of 0.77812. Iteration 1 RMS(Cart)= 0.18237345 RMS(Int)= 0.00936722 Iteration 2 RMS(Cart)= 0.01893213 RMS(Int)= 0.00010593 Iteration 3 RMS(Cart)= 0.00015066 RMS(Int)= 0.00008682 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86339 -0.00023 0.00057 -0.00070 -0.00013 2.86326 R2 2.05640 -0.00003 0.00011 -0.00008 0.00003 2.05642 R3 2.06643 0.00010 0.00011 0.00037 0.00048 2.06691 R4 2.06709 -0.00010 -0.00013 -0.00036 -0.00049 2.06660 R5 2.88476 0.00048 -0.00425 0.00051 -0.00373 2.88103 R6 2.28545 0.00059 0.00086 0.00113 0.00199 2.28744 R7 2.82965 0.00074 -0.00014 0.00317 0.00302 2.83267 R8 2.07205 0.00077 0.00056 0.00303 0.00359 2.07564 R9 2.07373 -0.00035 -0.00128 -0.00240 -0.00368 2.07004 R10 2.54321 -0.00079 -0.00018 -0.00097 -0.00115 2.54206 R11 2.04668 -0.00035 -0.00104 -0.00242 -0.00347 2.04321 R12 2.82424 0.00370 -0.00722 0.00561 -0.00161 2.82263 R13 2.82163 -0.00076 -0.00027 -0.00967 -0.00994 2.81169 R14 2.64175 0.00212 -0.00180 0.00585 0.00405 2.64580 R15 2.65582 -0.00023 0.00311 -0.00201 0.00112 2.65694 R16 2.62902 -0.00074 0.00120 -0.00169 -0.00051 2.62851 R17 2.04589 0.00001 -0.00007 -0.00062 -0.00069 2.04520 R18 2.62305 0.00123 -0.00250 0.00312 0.00060 2.62365 R19 2.04801 0.00001 0.00004 0.00003 0.00006 2.04808 R20 2.63057 -0.00049 0.00213 -0.00060 0.00152 2.63209 R21 2.04782 0.00001 0.00048 0.00012 0.00059 2.04842 R22 2.62094 0.00152 -0.00305 0.00261 -0.00042 2.62052 R23 2.04821 0.00004 0.00010 0.00007 0.00016 2.04837 R24 2.03484 0.00324 -0.00182 0.00751 0.00570 2.04054 R25 2.64844 -0.00133 -0.00215 -0.00537 -0.00751 2.64093 R26 2.66350 -0.00241 0.00056 -0.00859 -0.00803 2.65547 R27 2.62815 0.00024 0.00119 0.00177 0.00296 2.63112 R28 2.04142 0.00114 0.00096 0.00215 0.00311 2.04453 R29 2.62275 0.00103 -0.00186 0.00312 0.00125 2.62400 R30 2.04823 -0.00002 0.00006 -0.00006 0.00001 2.04824 R31 2.62874 0.00071 0.00146 0.00296 0.00441 2.63315 R32 2.04765 -0.00003 0.00038 -0.00005 0.00033 2.04798 R33 2.62154 0.00053 -0.00207 0.00020 -0.00187 2.61966 R34 2.04798 0.00009 0.00007 0.00022 0.00028 2.04826 R35 2.03227 0.00401 -0.00113 0.01257 0.01145 2.04371 A1 1.91842 -0.00005 0.00018 -0.00040 -0.00022 1.91821 A2 1.92535 -0.00001 -0.00004 0.00042 0.00038 1.92573 A3 1.92541 -0.00003 -0.00035 -0.00072 -0.00106 1.92435 A4 1.91388 0.00003 0.00004 0.00023 0.00027 1.91415 A5 1.91323 0.00005 0.00002 0.00054 0.00057 1.91380 A6 1.86690 0.00000 0.00014 -0.00006 0.00008 1.86698 A7 2.02204 -0.00001 0.00258 0.00097 0.00345 2.02550 A8 2.12304 -0.00027 -0.00043 -0.00131 -0.00184 2.12120 A9 2.13809 0.00028 -0.00216 0.00050 -0.00175 2.13633 A10 1.98502 0.00003 0.00140 -0.00084 0.00055 1.98557 A11 1.85410 0.00023 0.00017 -0.00059 -0.00043 1.85367 A12 1.87947 -0.00003 0.00663 0.00363 0.01026 1.88972 A13 1.96615 -0.00046 -0.00134 -0.00624 -0.00759 1.95856 A14 1.94665 0.00019 -0.00510 0.00250 -0.00264 1.94401 A15 1.82208 0.00007 -0.00142 0.00199 0.00053 1.82261 A16 2.23147 0.00016 -0.02376 0.00032 -0.02347 2.20800 A17 1.99428 -0.00108 0.01628 -0.00696 0.00929 2.00357 A18 2.05544 0.00095 0.00681 0.00720 0.01398 2.06942 A19 2.06609 -0.00001 0.00917 0.02289 0.03159 2.09768 A20 2.18538 -0.01151 -0.00429 -0.02562 -0.03038 2.15500 A21 2.03115 0.01154 -0.00188 0.00127 -0.00108 2.03007 A22 2.12170 -0.00248 -0.00403 0.00301 -0.00105 2.12065 A23 2.09504 0.00568 -0.00401 0.00679 0.00274 2.09778 A24 2.06638 -0.00321 0.00800 -0.00968 -0.00164 2.06474 A25 2.10701 0.00203 -0.00431 0.00567 0.00134 2.10834 A26 2.07523 0.00084 -0.00608 0.01012 0.00402 2.07925 A27 2.10091 -0.00288 0.01039 -0.01586 -0.00549 2.09542 A28 2.09814 0.00042 -0.00239 0.00199 -0.00042 2.09772 A29 2.09175 -0.00060 0.00348 -0.00314 0.00034 2.09210 A30 2.09324 0.00018 -0.00108 0.00112 0.00004 2.09328 A31 2.09001 -0.00156 0.00543 -0.00596 -0.00053 2.08948 A32 2.09606 0.00090 -0.00209 0.00413 0.00203 2.09808 A33 2.09691 0.00067 -0.00334 0.00197 -0.00138 2.09554 A34 2.09727 0.00064 -0.00115 0.00248 0.00135 2.09861 A35 2.09198 0.00002 -0.00326 -0.00000 -0.00330 2.08868 A36 2.09393 -0.00066 0.00445 -0.00244 0.00197 2.09589 A37 2.10656 0.00172 -0.00580 0.00582 -0.00004 2.10651 A38 2.07312 0.00150 -0.00493 0.00959 0.00450 2.07762 A39 2.10258 -0.00315 0.01031 -0.01386 -0.00371 2.09887 A40 2.15018 -0.00657 -0.00250 -0.00472 -0.00733 2.14286 A41 2.08283 0.00648 -0.00434 -0.00260 -0.00705 2.07578 A42 2.04984 0.00014 0.00693 0.00790 0.01470 2.06455 A43 2.11586 0.00072 -0.00329 -0.00259 -0.00593 2.10994 A44 2.09177 -0.00080 -0.00496 -0.00278 -0.00775 2.08402 A45 2.07478 0.00007 0.00793 0.00568 0.01360 2.08838 A46 2.10053 -0.00041 -0.00269 -0.00123 -0.00394 2.09659 A47 2.08959 -0.00018 0.00369 -0.00112 0.00258 2.09216 A48 2.09301 0.00059 -0.00103 0.00239 0.00137 2.09438 A49 2.08388 -0.00086 0.00418 0.00013 0.00424 2.08812 A50 2.09820 0.00062 -0.00194 0.00178 -0.00018 2.09803 A51 2.10074 0.00026 -0.00230 -0.00146 -0.00378 2.09696 A52 2.10069 0.00000 -0.00051 -0.00110 -0.00165 2.09904 A53 2.09280 0.00029 -0.00244 0.00142 -0.00102 2.09178 A54 2.08960 -0.00029 0.00296 -0.00021 0.00275 2.09235 A55 2.11359 0.00050 -0.00546 -0.00100 -0.00649 2.10710 A56 2.07420 0.00134 -0.00510 0.00378 -0.00131 2.07288 A57 2.09490 -0.00180 0.01044 -0.00250 0.00794 2.10284 D1 3.13969 0.00004 -0.00273 0.01544 0.01271 -3.13079 D2 0.00399 -0.00003 0.00319 -0.01489 -0.01169 -0.00770 D3 -1.03092 0.00005 -0.00259 0.01574 0.01315 -1.01777 D4 2.11657 -0.00003 0.00333 -0.01458 -0.01125 2.10532 D5 1.02787 0.00003 -0.00265 0.01549 0.01283 1.04071 D6 -2.10782 -0.00005 0.00327 -0.01484 -0.01157 -2.11939 D7 3.13934 0.00009 -0.00088 -0.03425 -0.03512 3.10422 D8 -0.97118 -0.00031 -0.00154 -0.04318 -0.04473 -1.01592 D9 0.97287 -0.00014 -0.00019 -0.03960 -0.03981 0.93306 D10 -0.00821 0.00017 -0.00686 -0.00364 -0.01049 -0.01869 D11 2.16446 -0.00024 -0.00752 -0.01257 -0.02010 2.14436 D12 -2.17468 -0.00007 -0.00617 -0.00900 -0.01517 -2.18985 D13 -2.79486 0.00040 0.11588 0.08536 0.20126 -2.59359 D14 0.27674 0.00086 0.10305 0.09552 0.19857 0.47531 D15 1.37727 0.00042 0.11562 0.09154 0.20718 1.58445 D16 -1.83432 0.00089 0.10280 0.10169 0.20449 -1.62983 D17 -0.66515 0.00052 0.12177 0.09143 0.21319 -0.45196 D18 2.40645 0.00098 0.10894 0.10159 0.21050 2.61695 D19 3.05207 0.00032 0.01119 -0.02928 -0.01803 3.03404 D20 -0.05209 -0.00062 -0.04122 0.01899 -0.02225 -0.07434 D21 -0.01740 -0.00009 0.02421 -0.03925 -0.01501 -0.03241 D22 -3.12156 -0.00103 -0.02820 0.00903 -0.01923 -3.14079 D23 -0.57696 -0.00294 0.01022 0.01030 0.02036 -0.55660 D24 2.55185 -0.00420 0.00639 0.02104 0.02728 2.57913 D25 2.53051 -0.00255 0.05779 -0.03435 0.02358 2.55409 D26 -0.62388 -0.00381 0.05396 -0.02361 0.03050 -0.59337 D27 -0.69091 -0.00222 -0.10034 -0.04751 -0.14814 -0.83905 D28 2.47889 -0.00425 -0.10432 -0.07297 -0.17736 2.30153 D29 2.48744 -0.00294 -0.15241 -0.00053 -0.15287 2.33457 D30 -0.62594 -0.00497 -0.15639 -0.02599 -0.18209 -0.80803 D31 3.08773 -0.00013 -0.00694 0.01731 0.01032 3.09805 D32 -0.06235 -0.00069 -0.00725 0.00636 -0.00095 -0.06329 D33 -0.04128 0.00105 -0.00311 0.00662 0.00349 -0.03778 D34 3.09183 0.00049 -0.00342 -0.00433 -0.00777 3.08406 D35 -3.08290 0.00028 0.00826 -0.01576 -0.00748 -3.09038 D36 0.10471 -0.00135 0.02094 -0.05398 -0.03316 0.07155 D37 0.04630 -0.00094 0.00449 -0.00527 -0.00078 0.04553 D38 -3.04927 -0.00257 0.01717 -0.04349 -0.02645 -3.07573 D39 0.00818 -0.00038 -0.00295 -0.00123 -0.00416 0.00402 D40 3.13952 -0.00038 -0.00275 -0.00514 -0.00788 3.13164 D41 -3.12480 0.00017 -0.00256 0.00975 0.00716 -3.11765 D42 0.00653 0.00017 -0.00236 0.00584 0.00344 0.00997 D43 0.02091 -0.00036 0.00748 -0.00545 0.00202 0.02294 D44 3.14075 0.00017 0.00723 0.00238 0.00960 -3.13283 D45 -3.11041 -0.00035 0.00725 -0.00151 0.00574 -3.10467 D46 0.00943 0.00018 0.00701 0.00632 0.01332 0.02275 D47 -0.01589 0.00047 -0.00606 0.00678 0.00070 -0.01519 D48 3.11946 0.00085 -0.00154 0.01190 0.01029 3.12975 D49 -3.13571 -0.00006 -0.00583 -0.00109 -0.00691 3.14056 D50 -0.00037 0.00032 -0.00131 0.00404 0.00268 0.00231 D51 -0.01819 0.00012 0.00018 -0.00155 -0.00136 -0.01955 D52 3.07661 0.00191 -0.01298 0.03795 0.02485 3.10146 D53 3.12966 -0.00026 -0.00430 -0.00669 -0.01098 3.11869 D54 -0.05872 0.00152 -0.01746 0.03281 0.01523 -0.04349 D55 3.11822 -0.00059 -0.01623 0.00690 -0.00941 3.10881 D56 -0.06623 -0.00064 -0.02659 0.01556 -0.01103 -0.07725 D57 -0.05109 0.00151 -0.01251 0.03176 0.01931 -0.03179 D58 3.04765 0.00145 -0.02287 0.04042 0.01769 3.06534 D59 -3.10116 0.00031 0.01997 -0.01284 0.00722 -3.09394 D60 0.07445 -0.00092 0.02457 -0.02242 0.00220 0.07665 D61 0.06704 -0.00149 0.01638 -0.03666 -0.02034 0.04669 D62 -3.04054 -0.00272 0.02098 -0.04624 -0.02536 -3.06591 D63 0.00233 -0.00053 -0.00052 -0.00789 -0.00837 -0.00604 D64 3.13224 -0.00035 -0.00320 -0.00424 -0.00743 3.12481 D65 -3.09682 -0.00046 0.00996 -0.01627 -0.00623 -3.10306 D66 0.03309 -0.00028 0.00727 -0.01262 -0.00529 0.02780 D67 0.03235 -0.00056 0.00992 -0.01256 -0.00261 0.02974 D68 -3.13795 0.00024 0.00746 0.00517 0.01264 -3.12531 D69 -3.09754 -0.00073 0.01258 -0.01619 -0.00356 -3.10110 D70 0.01534 0.00006 0.01013 0.00153 0.01169 0.02703 D71 -0.01645 0.00056 -0.00600 0.00758 0.00156 -0.01489 D72 3.11023 0.00101 -0.00468 0.01642 0.01169 3.12192 D73 -3.12929 -0.00025 -0.00355 -0.01023 -0.01374 3.14016 D74 -0.00261 0.00020 -0.00222 -0.00139 -0.00361 -0.00622 D75 -0.03434 0.00048 -0.00728 0.01781 0.01050 -0.02385 D76 3.07284 0.00179 -0.01218 0.02762 0.01542 3.08825 D77 3.12214 0.00003 -0.00855 0.00897 0.00039 3.12253 D78 -0.05387 0.00133 -0.01345 0.01878 0.00531 -0.04856 Item Value Threshold Converged? Maximum Force 0.011537 0.000450 NO RMS Force 0.001968 0.000300 NO Maximum Displacement 0.708644 0.001800 NO RMS Displacement 0.191815 0.001200 NO Predicted change in Energy=-2.358501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361599 0.407146 -0.125734 2 6 0 0.128064 0.256497 1.363734 3 6 0 1.298971 -0.289400 2.173245 4 6 0 1.030051 -0.369696 3.645723 5 6 0 1.932828 -0.228898 4.633008 6 6 0 1.488210 -0.198905 6.058657 7 6 0 0.245861 0.331625 6.426592 8 6 0 -0.175418 0.305499 7.751951 9 6 0 0.638188 -0.246138 8.732426 10 6 0 1.890604 -0.748967 8.387998 11 6 0 2.317755 -0.716266 7.069109 12 1 0 3.303126 -1.071950 6.807360 13 1 0 2.529730 -1.169450 9.155894 14 1 0 0.306772 -0.274014 9.764120 15 1 0 -1.136053 0.728806 8.021399 16 1 0 -0.380373 0.782079 5.667490 17 6 0 3.390939 -0.055334 4.393059 18 6 0 4.116856 -0.872266 3.522008 19 6 0 5.472879 -0.650412 3.297163 20 6 0 6.122804 0.397634 3.935360 21 6 0 5.419171 1.203151 4.828457 22 6 0 4.073167 0.972148 5.066465 23 1 0 3.535525 1.563337 5.795197 24 1 0 5.927622 2.010753 5.342346 25 1 0 7.174708 0.580791 3.749734 26 1 0 6.023475 -1.303727 2.630212 27 1 0 3.626212 -1.712461 3.048836 28 1 0 -0.011283 -0.490137 3.910592 29 1 0 1.539835 -1.269992 1.740971 30 1 0 2.179858 0.326213 1.961100 31 8 0 -0.922708 0.572312 1.874960 32 1 0 -0.529370 0.812334 -0.601341 33 1 0 1.211950 1.069330 -0.312105 34 1 0 0.607716 -0.561244 -0.570266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515173 0.000000 3 C 2.578594 1.524576 0.000000 4 C 3.908222 2.532424 1.498986 0.000000 5 C 5.051627 3.765758 2.540840 1.345199 0.000000 6 C 6.315319 4.909144 3.891071 2.461977 1.493674 7 C 6.553783 5.064785 4.425570 2.973220 2.525270 8 C 7.896622 6.395609 5.800835 4.332453 3.802379 9 C 8.886522 7.403410 6.592523 5.103270 4.299026 10 C 8.726860 7.311483 6.259744 4.834622 3.791070 11 C 7.540183 6.188078 5.018926 3.673943 2.514017 12 H 7.675161 6.440408 5.109212 3.956764 2.704859 13 H 9.661008 8.277625 7.144694 5.766336 4.658050 14 H 9.913435 8.419017 7.655460 6.161742 5.382788 15 H 8.289886 6.793053 6.416151 5.004523 4.670806 16 H 5.852567 4.365439 4.022190 2.720923 2.728210 17 C 5.459879 4.463228 3.059198 2.496223 1.487880 18 C 5.389329 4.673618 3.177950 3.129895 2.533420 19 C 6.241781 5.755664 4.337629 4.465312 3.807113 20 C 7.048692 6.524575 5.181354 5.158373 4.293617 21 C 7.124371 6.395019 5.123856 4.810101 3.774063 22 C 6.407332 5.457675 4.202189 3.616574 2.492278 23 H 6.816745 5.740774 4.642558 3.825474 2.670473 24 H 7.965681 7.248562 6.062864 5.703619 4.634391 25 H 7.840144 7.446700 6.145472 6.218605 5.377087 26 H 6.525271 6.228494 4.853722 5.180537 4.679726 27 H 5.022781 4.353551 2.864929 2.983177 2.752836 28 H 4.151636 2.657699 2.185277 1.081221 2.090383 29 H 2.772294 2.113190 1.098379 2.167601 3.098742 30 H 2.769024 2.138122 1.095420 2.155064 2.740121 31 O 2.383171 1.210460 2.401537 2.799330 4.050043 32 H 1.088212 2.145389 3.500711 4.676168 5.877499 33 H 1.093764 2.154982 2.833846 4.215245 5.163255 34 H 1.093600 2.153863 2.842286 4.241418 5.379632 6 7 8 9 10 6 C 0.000000 7 C 1.400096 0.000000 8 C 2.426793 1.390948 0.000000 9 C 2.806031 2.409274 1.388376 0.000000 10 C 2.426998 2.778484 2.405182 1.392843 0.000000 11 C 1.405993 2.409076 2.779602 2.410102 1.386722 12 H 2.148647 3.385540 3.858741 3.389652 2.144284 13 H 3.408753 3.862432 3.385906 2.147036 1.083952 14 H 3.889973 3.392580 2.148758 1.083977 2.151235 15 H 3.405842 2.147289 1.083795 2.145695 3.388047 16 H 2.146380 1.082273 2.148049 3.389474 3.860389 17 C 2.532826 3.765170 4.912358 5.142388 4.323387 18 C 3.714536 4.987039 6.140290 6.296159 5.352501 19 C 4.869013 6.170853 7.256870 7.285585 6.225673 20 C 5.132612 6.383498 7.364948 7.314868 6.249176 21 C 4.351046 5.484225 6.375894 6.340285 5.378837 22 C 3.006296 4.111993 5.070181 5.169389 4.331098 23 H 2.714112 3.568986 4.379742 4.505117 3.843844 24 H 5.010396 6.023078 6.779468 6.675651 5.761039 25 H 6.186704 7.432131 8.373642 8.260576 7.155662 26 H 5.791674 7.104062 8.200493 8.207121 7.109183 27 H 3.990104 5.197528 6.375252 6.586470 5.696254 28 H 2.635808 2.659261 3.926324 4.871492 4.871482 29 H 4.448855 5.118065 6.446406 7.123320 6.676637 30 H 4.188568 4.866312 6.251537 6.968155 6.522630 31 O 4.889849 4.705404 5.930316 7.080331 7.216659 32 H 7.031985 7.086882 8.376136 9.465873 9.439394 33 H 6.501642 6.847450 8.218104 9.157685 8.913954 34 H 6.696954 7.062873 8.403800 9.308077 9.051605 11 12 13 14 15 11 C 0.000000 12 H 1.079806 0.000000 13 H 2.145923 2.474522 0.000000 14 H 3.391567 4.284538 2.472506 0.000000 15 H 3.863144 4.941956 4.281171 2.474766 0.000000 16 H 3.389612 4.278422 4.944303 4.286010 2.472808 17 C 2.958005 2.621081 4.966642 6.197435 5.854348 18 C 3.980329 3.390512 5.860713 7.337479 7.099366 19 C 4.917999 4.148132 6.576949 8.285642 8.240062 20 C 5.053667 4.284699 6.528393 8.261463 8.336450 21 C 4.280591 3.683719 5.718812 7.258058 7.306904 22 C 3.153220 2.793209 4.867451 6.148709 5.993900 23 H 2.881389 2.832529 4.446800 5.436272 5.241761 24 H 4.842466 4.305497 6.016852 7.507742 7.662651 25 H 6.024167 5.202862 7.339327 9.169082 9.345468 26 H 5.812166 4.990249 7.403297 9.199654 9.189936 27 H 4.343622 3.826374 6.228426 7.627768 7.305158 28 H 3.930875 4.440167 5.867829 5.866145 4.432794 29 H 5.413024 5.368121 7.481383 8.178223 7.113322 30 H 5.215125 5.167478 7.356934 8.047101 6.919868 31 O 6.256213 6.699988 8.244093 8.029117 6.152131 32 H 8.323373 8.551456 10.415815 10.455719 8.644460 33 H 7.674208 7.723010 9.817927 10.205598 8.664662 34 H 7.829963 7.871177 9.932888 10.342756 8.861246 16 17 18 19 20 16 H 0.000000 17 C 4.067952 0.000000 18 C 5.250239 1.397520 0.000000 19 C 6.475418 2.426845 1.392326 0.000000 20 C 6.740874 2.806733 2.409841 1.388560 0.000000 21 C 5.875031 2.426330 2.776722 2.404878 1.393405 22 C 4.497931 1.405215 2.406059 2.778907 2.410492 23 H 3.995113 2.146391 3.381937 3.859300 3.392915 24 H 6.434762 3.406556 3.860610 3.386941 2.149386 25 H 7.797278 3.890427 3.393183 2.148698 1.083746 26 H 7.388160 3.405343 2.148641 1.083882 2.146603 27 H 5.397481 2.146709 1.081919 2.144712 3.386945 28 H 2.200330 3.463661 4.163958 5.520690 6.198046 29 H 4.828638 3.454787 3.157739 4.274862 5.347890 30 H 4.527684 2.743487 2.761294 3.685491 4.410173 31 O 3.836849 5.034115 5.495159 6.664927 7.342683 32 H 6.270674 6.408253 6.436404 7.305132 8.062571 33 H 6.194640 5.305792 5.187359 5.842931 6.527527 34 H 6.456813 5.712870 5.399769 6.215688 7.185841 21 22 23 24 25 21 C 0.000000 22 C 1.386266 0.000000 23 H 2.147660 1.081487 0.000000 24 H 1.083895 2.143318 2.475355 0.000000 25 H 2.152414 3.392122 4.288703 2.477182 0.000000 26 H 3.388495 3.862465 4.942376 4.283764 2.475898 27 H 3.857789 3.387878 4.275696 4.941558 4.282765 28 H 5.761903 4.489661 4.510914 6.601134 7.267133 29 H 5.540600 4.743825 5.333600 6.556361 6.261974 30 H 4.414057 3.693933 4.250719 5.321301 5.311548 31 O 7.024281 5.941746 6.018823 7.811460 8.311618 32 H 8.063534 7.302939 7.615975 8.857560 8.850892 33 H 6.644094 6.093031 6.553028 7.422712 7.231299 34 H 7.443749 6.792156 7.321546 8.359160 7.943049 26 27 28 29 30 26 H 0.000000 27 H 2.467626 0.000000 28 H 6.222508 3.932947 0.000000 29 H 4.571096 2.501852 2.778740 0.000000 30 H 4.228215 2.726041 3.044346 1.733769 0.000000 31 O 7.234596 5.224065 2.470484 3.078336 3.113503 32 H 7.606604 6.080070 4.724657 3.755544 3.760630 33 H 6.118774 4.986276 4.664698 3.129705 2.580025 34 H 6.334413 4.851240 4.523970 2.590943 3.109184 31 32 33 34 31 O 0.000000 32 H 2.518808 0.000000 33 H 3.096296 1.783789 0.000000 34 H 3.099400 1.783437 1.757986 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.774595 -1.377259 0.166464 2 6 0 -3.303310 -1.730528 0.087287 3 6 0 -2.376520 -0.629658 -0.416180 4 6 0 -0.928401 -1.016716 -0.425987 5 6 0 0.120586 -0.196383 -0.235615 6 6 0 1.502578 -0.754612 -0.137934 7 6 0 1.742988 -2.021784 0.406812 8 6 0 3.029726 -2.548740 0.443657 9 6 0 4.098157 -1.817817 -0.058135 10 6 0 3.880625 -0.542466 -0.574054 11 6 0 2.600484 -0.010169 -0.604006 12 1 0 2.436606 0.992563 -0.969590 13 1 0 4.717005 0.031916 -0.955508 14 1 0 5.099870 -2.231495 -0.036992 15 1 0 3.200003 -3.527334 0.877214 16 1 0 0.914957 -2.583979 0.818656 17 6 0 -0.008973 1.276610 -0.070409 18 6 0 -0.778134 2.069212 -0.926700 19 6 0 -0.903228 3.439306 -0.712771 20 6 0 -0.265983 4.037213 0.366360 21 6 0 0.527476 3.265024 1.212365 22 6 0 0.666926 1.903840 0.989957 23 1 0 1.320493 1.310035 1.614346 24 1 0 1.041151 3.731581 2.045005 25 1 0 -0.374713 5.100955 0.542816 26 1 0 -1.491244 4.040937 -1.396203 27 1 0 -1.248261 1.617066 -1.789889 28 1 0 -0.742953 -2.076223 -0.535954 29 1 0 -2.740105 -0.356207 -1.415913 30 1 0 -2.546330 0.266440 0.190547 31 8 0 -2.894415 -2.818653 0.424929 32 1 0 -5.339573 -2.226285 0.546149 33 1 0 -4.923459 -0.513604 0.820879 34 1 0 -5.150549 -1.097563 -0.821661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4410350 0.3290552 0.2017340 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.3720891622 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.28D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 9.76D-07 NBFU= 579 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998402 -0.001406 0.008193 -0.055895 Ang= -6.48 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) = -732.868218804 A.U. after 15 cycles NFock= 15 Conv=0.73D-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 -0.000134329 -0.000918423 0.000060090 2 6 -0.000278691 0.004111708 0.000444591 3 6 0.000184546 -0.000832226 0.000236576 4 6 0.004532696 0.001244168 -0.000190776 5 6 -0.002430310 -0.000086348 0.002844954 6 6 0.002064252 -0.002344449 -0.000206081 7 6 0.000881066 -0.000973480 0.000742665 8 6 -0.000574416 0.000630520 -0.002044239 9 6 0.001276732 -0.000898819 0.002197177 10 6 -0.001257302 -0.000224075 0.001812559 11 6 -0.004666128 0.002706495 -0.002405387 12 1 0.000795525 -0.003065692 0.000578809 13 1 0.000564920 0.000193612 -0.000419268 14 1 0.000152457 0.000270405 -0.000175702 15 1 -0.000175206 -0.000141805 -0.000464117 16 1 -0.000967182 0.000321687 0.000374119 17 6 0.000374169 0.003985192 0.000900007 18 6 0.000338716 -0.000187798 0.001164286 19 6 -0.000511175 -0.000418614 -0.000163911 20 6 0.000817511 0.000812934 0.000238722 21 6 0.001431925 0.000793852 -0.000157681 22 6 0.000296397 -0.003577080 -0.002638821 23 1 0.000220156 0.002764734 -0.001083523 24 1 -0.000141898 -0.000062070 0.000191191 25 1 -0.000039160 -0.000232327 0.000317291 26 1 -0.000321817 0.000044174 -0.000214907 27 1 -0.000462277 -0.000050304 -0.001174491 28 1 -0.001049774 -0.001207645 -0.000022184 29 1 -0.000422250 -0.000927074 0.000217210 30 1 -0.000379828 -0.000270419 -0.000509298 31 8 -0.000141048 -0.001267890 -0.000459795 32 1 -0.000017329 -0.000073893 0.000074380 33 1 -0.000084246 -0.000073899 0.000221375 34 1 0.000123297 -0.000045151 -0.000285818 ------------------------------------------------------------------- Cartesian Forces: Max 0.004666128 RMS 0.001369084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007490290 RMS 0.001262441 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.65D-03 DEPred=-2.36D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 2.0182D+00 1.8641D+00 Trust test= 1.13D+00 RLast= 6.21D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00329 0.00504 0.00582 0.00596 Eigenvalues --- 0.01380 0.01510 0.01559 0.01834 0.01920 Eigenvalues --- 0.02006 0.02056 0.02095 0.02113 0.02153 Eigenvalues --- 0.02169 0.02189 0.02240 0.02249 0.02256 Eigenvalues --- 0.02259 0.02266 0.02277 0.02287 0.02300 Eigenvalues --- 0.02692 0.04231 0.04619 0.06247 0.07253 Eigenvalues --- 0.07345 0.10235 0.13250 0.13680 0.15977 Eigenvalues --- 0.15985 0.15993 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16023 Eigenvalues --- 0.16028 0.16079 0.20423 0.21899 0.21992 Eigenvalues --- 0.22002 0.22026 0.22043 0.22991 0.23641 Eigenvalues --- 0.24869 0.24994 0.25010 0.25311 0.27843 Eigenvalues --- 0.29020 0.29688 0.31002 0.32445 0.33920 Eigenvalues --- 0.33989 0.34283 0.34461 0.35043 0.35495 Eigenvalues --- 0.35510 0.35519 0.35531 0.35534 0.35615 Eigenvalues --- 0.35617 0.36307 0.36618 0.37104 0.37407 Eigenvalues --- 0.40185 0.40535 0.41524 0.41999 0.44822 Eigenvalues --- 0.45029 0.46496 0.46580 0.47384 0.47453 Eigenvalues --- 0.47937 0.48300 0.51282 0.58996 0.68008 Eigenvalues --- 1.00478 RFO step: Lambda=-1.91269994D-03 EMin= 2.83809540D-03 Quartic linear search produced a step of 0.62421. Iteration 1 RMS(Cart)= 0.12496948 RMS(Int)= 0.00573018 Iteration 2 RMS(Cart)= 0.00912021 RMS(Int)= 0.00062455 Iteration 3 RMS(Cart)= 0.00004932 RMS(Int)= 0.00062340 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00062340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86326 -0.00020 -0.00008 -0.00074 -0.00082 2.86244 R2 2.05642 -0.00005 0.00002 -0.00016 -0.00014 2.05628 R3 2.06691 -0.00015 0.00030 -0.00056 -0.00026 2.06665 R4 2.06660 0.00018 -0.00031 0.00072 0.00042 2.06702 R5 2.88103 0.00100 -0.00233 0.00341 0.00108 2.88211 R6 2.28744 -0.00040 0.00124 -0.00016 0.00108 2.28852 R7 2.83267 -0.00022 0.00189 -0.00102 0.00087 2.83354 R8 2.07564 0.00065 0.00224 0.00318 0.00542 2.08105 R9 2.07004 -0.00036 -0.00230 -0.00259 -0.00488 2.06516 R10 2.54206 -0.00138 -0.00072 -0.00243 -0.00315 2.53891 R11 2.04321 0.00114 -0.00216 0.00285 0.00069 2.04390 R12 2.82263 0.00049 -0.00100 -0.00444 -0.00545 2.81719 R13 2.81169 0.00284 -0.00621 0.01009 0.00388 2.81557 R14 2.64580 0.00033 0.00253 0.00140 0.00392 2.64972 R15 2.65694 -0.00181 0.00070 -0.00639 -0.00567 2.65127 R16 2.62851 -0.00073 -0.00032 -0.00221 -0.00256 2.62596 R17 2.04520 0.00043 -0.00043 0.00093 0.00049 2.04569 R18 2.62365 0.00146 0.00037 0.00400 0.00435 2.62800 R19 2.04808 -0.00002 0.00004 -0.00004 0.00000 2.04808 R20 2.63209 -0.00100 0.00095 -0.00252 -0.00157 2.63052 R21 2.04842 -0.00022 0.00037 -0.00076 -0.00039 2.04803 R22 2.62052 0.00160 -0.00026 0.00361 0.00338 2.62390 R23 2.04837 -0.00004 0.00010 -0.00016 -0.00006 2.04831 R24 2.04054 0.00160 0.00356 0.00312 0.00667 2.04721 R25 2.64093 0.00033 -0.00469 0.00077 -0.00391 2.63702 R26 2.65547 -0.00041 -0.00501 -0.00212 -0.00711 2.64836 R27 2.63112 -0.00008 0.00185 0.00028 0.00212 2.63324 R28 2.04453 0.00076 0.00194 0.00155 0.00349 2.04802 R29 2.62400 0.00051 0.00078 0.00106 0.00183 2.62582 R30 2.04824 -0.00006 0.00000 -0.00019 -0.00019 2.04805 R31 2.63315 -0.00051 0.00275 -0.00098 0.00177 2.63492 R32 2.04798 -0.00013 0.00021 -0.00042 -0.00021 2.04777 R33 2.61966 0.00140 -0.00117 0.00335 0.00219 2.62185 R34 2.04826 -0.00002 0.00018 -0.00014 0.00004 2.04830 R35 2.04371 0.00067 0.00714 0.00077 0.00791 2.05163 A1 1.91821 -0.00011 -0.00013 -0.00096 -0.00110 1.91711 A2 1.92573 -0.00035 0.00024 -0.00362 -0.00338 1.92235 A3 1.92435 0.00044 -0.00066 0.00430 0.00364 1.92799 A4 1.91415 0.00016 0.00017 0.00070 0.00086 1.91501 A5 1.91380 -0.00008 0.00035 0.00003 0.00038 1.91418 A6 1.86698 -0.00005 0.00005 -0.00041 -0.00036 1.86662 A7 2.02550 -0.00056 0.00215 -0.00114 -0.00359 2.02190 A8 2.12120 0.00014 -0.00115 0.00181 -0.00396 2.11724 A9 2.13633 0.00043 -0.00109 0.00250 -0.00322 2.13311 A10 1.98557 -0.00034 0.00034 -0.00400 -0.00369 1.98188 A11 1.85367 0.00044 -0.00027 0.00183 0.00149 1.85516 A12 1.88972 -0.00047 0.00640 -0.00279 0.00361 1.89333 A13 1.95856 -0.00047 -0.00474 -0.00706 -0.01182 1.94674 A14 1.94401 0.00074 -0.00165 0.00791 0.00626 1.95027 A15 1.82261 0.00013 0.00033 0.00459 0.00492 1.82753 A16 2.20800 0.00287 -0.01465 0.01676 0.00202 2.21002 A17 2.00357 -0.00171 0.00580 -0.01000 -0.00430 1.99927 A18 2.06942 -0.00112 0.00873 -0.00509 0.00355 2.07297 A19 2.09768 -0.00332 0.01972 -0.00274 0.01664 2.11432 A20 2.15500 -0.00415 -0.01897 -0.00719 -0.02647 2.12852 A21 2.03007 0.00749 -0.00068 0.01118 0.01017 2.04024 A22 2.12065 -0.00179 -0.00065 -0.00085 -0.00154 2.11911 A23 2.09778 0.00348 0.00171 0.00720 0.00887 2.10665 A24 2.06474 -0.00169 -0.00102 -0.00632 -0.00733 2.05741 A25 2.10834 0.00117 0.00083 0.00354 0.00434 2.11268 A26 2.07925 0.00043 0.00251 0.00638 0.00887 2.08812 A27 2.09542 -0.00161 -0.00343 -0.00994 -0.01338 2.08205 A28 2.09772 0.00037 -0.00026 0.00254 0.00224 2.09996 A29 2.09210 -0.00064 0.00022 -0.00474 -0.00452 2.08758 A30 2.09328 0.00027 0.00002 0.00217 0.00220 2.09548 A31 2.08948 -0.00137 -0.00033 -0.00579 -0.00614 2.08333 A32 2.09808 0.00065 0.00127 0.00283 0.00408 2.10217 A33 2.09554 0.00072 -0.00086 0.00300 0.00213 2.09767 A34 2.09861 0.00018 0.00084 0.00097 0.00185 2.10046 A35 2.08868 0.00057 -0.00206 0.00433 0.00224 2.09092 A36 2.09589 -0.00075 0.00123 -0.00529 -0.00409 2.09180 A37 2.10651 0.00136 -0.00003 0.00578 0.00563 2.11215 A38 2.07762 0.00075 0.00281 0.00587 0.00845 2.08608 A39 2.09887 -0.00210 -0.00232 -0.01140 -0.01394 2.08492 A40 2.14286 -0.00425 -0.00457 -0.01058 -0.01524 2.12761 A41 2.07578 0.00587 -0.00440 0.01572 0.01123 2.08701 A42 2.06455 -0.00163 0.00918 -0.00512 0.00399 2.06854 A43 2.10994 0.00101 -0.00370 0.00251 -0.00124 2.10870 A44 2.08402 -0.00034 -0.00484 -0.00036 -0.00527 2.07875 A45 2.08838 -0.00066 0.00849 -0.00132 0.00711 2.09549 A46 2.09659 0.00034 -0.00246 0.00161 -0.00086 2.09572 A47 2.09216 -0.00046 0.00161 -0.00248 -0.00087 2.09130 A48 2.09438 0.00012 0.00086 0.00088 0.00175 2.09613 A49 2.08812 -0.00077 0.00265 -0.00249 0.00010 2.08822 A50 2.09803 0.00041 -0.00011 0.00161 0.00147 2.09950 A51 2.09696 0.00036 -0.00236 0.00090 -0.00149 2.09547 A52 2.09904 -0.00005 -0.00103 -0.00076 -0.00181 2.09724 A53 2.09178 0.00023 -0.00063 0.00119 0.00055 2.09233 A54 2.09235 -0.00018 0.00172 -0.00045 0.00126 2.09362 A55 2.10710 0.00113 -0.00405 0.00458 0.00046 2.10756 A56 2.07288 0.00091 -0.00082 0.00560 0.00469 2.07757 A57 2.10284 -0.00202 0.00496 -0.00965 -0.00479 2.09804 D1 -3.13079 -0.00036 0.00794 -0.10050 -0.09243 3.05997 D2 -0.00770 0.00042 -0.00730 0.08847 0.08104 0.07335 D3 -1.01777 -0.00046 0.00821 -0.10259 -0.09425 -1.11202 D4 2.10532 0.00032 -0.00702 0.08637 0.07923 2.18454 D5 1.04071 -0.00046 0.00801 -0.10267 -0.09454 0.94617 D6 -2.11939 0.00031 -0.00722 0.08629 0.07894 -2.04045 D7 3.10422 0.00059 -0.02192 0.07625 0.05425 -3.12472 D8 -1.01592 0.00009 -0.02792 0.06603 0.03801 -0.97790 D9 0.93306 0.00023 -0.02485 0.07090 0.04597 0.97903 D10 -0.01869 -0.00020 -0.00654 -0.11450 -0.12095 -0.13964 D11 2.14436 -0.00070 -0.01255 -0.12472 -0.13719 2.00717 D12 -2.18985 -0.00055 -0.00947 -0.11985 -0.12923 -2.31908 D13 -2.59359 0.00020 0.12563 0.06235 0.18802 -2.40557 D14 0.47531 0.00064 0.12395 0.08954 0.21349 0.68880 D15 1.58445 0.00022 0.12932 0.06820 0.19751 1.78196 D16 -1.62983 0.00067 0.12764 0.09539 0.22298 -1.40685 D17 -0.45196 -0.00012 0.13308 0.06180 0.19489 -0.25706 D18 2.61695 0.00033 0.13139 0.08898 0.22036 2.83731 D19 3.03404 0.00063 -0.01126 0.03788 0.02651 3.06055 D20 -0.07434 -0.00016 -0.01389 -0.00886 -0.02258 -0.09692 D21 -0.03241 0.00018 -0.00937 0.00991 0.00037 -0.03204 D22 -3.14079 -0.00061 -0.01200 -0.03683 -0.04872 3.09368 D23 -0.55660 -0.00158 0.01271 -0.01341 -0.00113 -0.55772 D24 2.57913 -0.00231 0.01703 -0.00754 0.00909 2.58822 D25 2.55409 -0.00105 0.01472 0.02976 0.04488 2.59897 D26 -0.59337 -0.00178 0.01904 0.03563 0.05510 -0.53827 D27 -0.83905 -0.00118 -0.09247 -0.01283 -0.10562 -0.94467 D28 2.30153 -0.00178 -0.11071 0.01385 -0.09707 2.20446 D29 2.33457 -0.00176 -0.09542 -0.05767 -0.15288 2.18169 D30 -0.80803 -0.00236 -0.11366 -0.03098 -0.14433 -0.95236 D31 3.09805 -0.00001 0.00644 0.01594 0.02228 3.12033 D32 -0.06329 -0.00022 -0.00059 0.01487 0.01416 -0.04913 D33 -0.03778 0.00069 0.00218 0.01013 0.01229 -0.02550 D34 3.08406 0.00049 -0.00485 0.00907 0.00417 3.08823 D35 -3.09038 -0.00002 -0.00467 -0.02183 -0.02649 -3.11687 D36 0.07155 -0.00080 -0.02070 -0.03546 -0.05635 0.01520 D37 0.04553 -0.00073 -0.00049 -0.01613 -0.01661 0.02892 D38 -3.07573 -0.00152 -0.01651 -0.02976 -0.04647 -3.12220 D39 0.00402 -0.00012 -0.00260 0.00477 0.00218 0.00620 D40 3.13164 -0.00012 -0.00492 0.00193 -0.00294 3.12869 D41 -3.11765 0.00006 0.00447 0.00566 0.01002 -3.10763 D42 0.00997 0.00006 0.00215 0.00282 0.00490 0.01487 D43 0.02294 -0.00041 0.00126 -0.01379 -0.01252 0.01042 D44 -3.13283 -0.00014 0.00599 -0.01109 -0.00509 -3.13792 D45 -3.10467 -0.00040 0.00358 -0.01090 -0.00732 -3.11199 D46 0.02275 -0.00013 0.00831 -0.00819 0.00011 0.02285 D47 -0.01519 0.00036 0.00043 0.00775 0.00817 -0.00702 D48 3.12975 0.00040 0.00642 0.00272 0.00908 3.13883 D49 3.14056 0.00009 -0.00432 0.00505 0.00075 3.14131 D50 0.00231 0.00013 0.00167 0.00002 0.00166 0.00397 D51 -0.01955 0.00019 -0.00085 0.00728 0.00647 -0.01307 D52 3.10146 0.00102 0.01551 0.02128 0.03658 3.13804 D53 3.11869 0.00015 -0.00685 0.01234 0.00557 3.12426 D54 -0.04349 0.00098 0.00951 0.02635 0.03568 -0.00782 D55 3.10881 0.00008 -0.00587 0.02643 0.02045 3.12926 D56 -0.07725 0.00030 -0.00688 0.04800 0.04100 -0.03625 D57 -0.03179 0.00067 0.01205 -0.00011 0.01199 -0.01980 D58 3.06534 0.00090 0.01104 0.02147 0.03254 3.09788 D59 -3.09394 -0.00012 0.00451 -0.02915 -0.02468 -3.11862 D60 0.07665 -0.00096 0.00137 -0.04956 -0.04827 0.02838 D61 0.04669 -0.00069 -0.01270 -0.00367 -0.01643 0.03026 D62 -3.06591 -0.00154 -0.01583 -0.02408 -0.04002 -3.10593 D63 -0.00604 -0.00010 -0.00523 0.00819 0.00302 -0.00302 D64 3.12481 -0.00001 -0.00464 0.00924 0.00466 3.12948 D65 -3.10306 -0.00034 -0.00389 -0.01347 -0.01741 -3.12047 D66 0.02780 -0.00025 -0.00330 -0.01242 -0.01577 0.01204 D67 0.02974 -0.00043 -0.00163 -0.01231 -0.01391 0.01583 D68 -3.12531 -0.00013 0.00789 -0.01096 -0.00306 -3.12837 D69 -3.10110 -0.00051 -0.00222 -0.01334 -0.01554 -3.11665 D70 0.02703 -0.00022 0.00730 -0.01199 -0.00469 0.02234 D71 -0.01489 0.00039 0.00097 0.00850 0.00945 -0.00544 D72 3.12192 0.00050 0.00730 0.00584 0.01306 3.13498 D73 3.14016 0.00010 -0.00858 0.00714 -0.00140 3.13875 D74 -0.00622 0.00021 -0.00225 0.00448 0.00221 -0.00401 D75 -0.02385 0.00014 0.00655 -0.00057 0.00593 -0.01792 D76 3.08825 0.00106 0.00962 0.02045 0.02995 3.11821 D77 3.12253 0.00003 0.00024 0.00209 0.00231 3.12484 D78 -0.04856 0.00094 0.00332 0.02310 0.02634 -0.02221 Item Value Threshold Converged? Maximum Force 0.007490 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.500030 0.001800 NO RMS Displacement 0.126577 0.001200 NO Predicted change in Energy=-1.489308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448830 0.506983 -0.105183 2 6 0 0.227574 0.417271 1.390623 3 6 0 1.303657 -0.322296 2.178763 4 6 0 1.022072 -0.400357 3.649460 5 6 0 1.906408 -0.223571 4.645341 6 6 0 1.472467 -0.228002 6.071573 7 6 0 0.205575 0.237520 6.451526 8 6 0 -0.200535 0.206652 7.780096 9 6 0 0.651904 -0.283377 8.763560 10 6 0 1.920573 -0.731059 8.406126 11 6 0 2.328610 -0.696791 7.079367 12 1 0 3.320300 -1.045715 6.817788 13 1 0 2.591667 -1.111999 9.167310 14 1 0 0.336004 -0.311545 9.799888 15 1 0 -1.180317 0.583601 8.049445 16 1 0 -0.458985 0.651633 5.704031 17 6 0 3.361033 -0.034742 4.383964 18 6 0 4.097655 -0.943451 3.623094 19 6 0 5.454206 -0.736993 3.380513 20 6 0 6.090551 0.386097 3.894824 21 6 0 5.368980 1.293489 4.669523 22 6 0 4.021265 1.079222 4.919918 23 1 0 3.463874 1.773716 5.540951 24 1 0 5.863018 2.167648 5.077742 25 1 0 7.142477 0.556435 3.698092 26 1 0 6.013355 -1.458979 2.796841 27 1 0 3.606022 -1.829385 3.238423 28 1 0 -0.015168 -0.577492 3.899629 29 1 0 1.382751 -1.324171 1.728503 30 1 0 2.267978 0.150097 1.975738 31 8 0 -0.817682 0.764450 1.894116 32 1 0 -0.410735 0.977640 -0.578124 33 1 0 1.350993 1.087242 -0.318297 34 1 0 0.602892 -0.489368 -0.529441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514740 0.000000 3 C 2.575818 1.525148 0.000000 4 C 3.905024 2.530234 1.499444 0.000000 5 C 5.022521 3.717842 2.541076 1.343534 0.000000 6 C 6.303995 4.886454 3.897610 2.469655 1.490792 7 C 6.566751 5.064142 4.446986 2.987495 2.523438 8 C 7.917670 6.407261 5.823857 4.350331 3.801445 9 C 8.906206 7.418299 6.617088 5.128814 4.305471 10 C 8.725890 7.307680 6.271182 4.852066 3.794898 11 C 7.523324 6.165817 5.020627 3.682279 2.515288 12 H 7.654001 6.415559 5.109867 3.966944 2.719290 13 H 9.653599 8.270699 7.149993 5.780721 4.659086 14 H 9.939474 8.441485 7.682318 6.189212 5.389180 15 H 8.316126 6.808064 6.438610 5.017825 4.665546 16 H 5.881498 4.373988 4.059921 2.742531 2.735304 17 C 5.378367 4.356945 3.029587 2.478691 1.489936 18 C 5.414585 4.670441 3.205987 3.123276 2.522852 19 C 6.225057 5.710488 4.340880 4.453029 3.801351 20 C 6.916913 6.375461 5.134301 5.134997 4.294418 21 C 6.901035 6.160601 5.034034 4.775484 3.780405 22 C 6.192042 5.223619 4.106529 3.577481 2.499056 23 H 6.524870 5.434961 4.512662 3.777132 2.686442 24 H 7.676845 6.958225 5.949090 5.662985 4.643238 25 H 7.698847 7.291067 6.096913 6.194931 5.377928 26 H 6.576525 6.242838 4.884191 5.173059 4.670140 27 H 5.158117 4.458221 2.948742 2.981253 2.728873 28 H 4.174913 2.709905 2.183072 1.081586 2.091363 29 H 2.754585 2.116889 1.101246 2.161850 3.161247 30 H 2.786916 2.139390 1.092835 2.157921 2.719769 31 O 2.380660 1.211032 2.400442 2.796909 3.995759 32 H 1.088138 2.144159 3.497056 4.671646 5.839234 33 H 1.093625 2.152055 2.867812 4.250203 5.163760 34 H 1.093821 2.156270 2.802383 4.200815 5.343049 6 7 8 9 10 6 C 0.000000 7 C 1.402173 0.000000 8 C 2.430414 1.389596 0.000000 9 C 2.814815 2.411648 1.390677 0.000000 10 C 2.429816 2.774856 2.402148 1.392012 0.000000 11 C 1.402994 2.402998 2.775573 2.412211 1.388510 12 H 2.154061 3.388561 3.858852 3.389325 2.140342 13 H 3.408467 3.858772 3.385203 2.147629 1.083920 14 H 3.898571 3.395587 2.153129 1.083772 2.151609 15 H 3.407043 2.143319 1.083796 2.149103 3.386897 16 H 2.153916 1.082534 2.138890 3.386597 3.856871 17 C 2.540089 3.782308 4.927144 5.155779 4.328692 18 C 3.660400 4.954089 6.089157 6.223607 5.259486 19 C 4.832714 6.158646 7.226541 7.228075 6.143565 20 C 5.142184 6.418079 7.396303 7.330189 6.244086 21 C 4.411745 5.563394 6.471196 6.441929 5.472889 22 C 3.087315 4.196876 5.173547 5.289882 4.454624 23 H 2.873001 3.715583 4.571362 4.745947 4.106690 24 H 5.099389 6.133460 6.922058 6.837286 5.918067 25 H 6.196593 7.470188 8.408622 8.275976 7.147832 26 H 5.732263 7.068602 8.137542 8.107338 6.981749 27 H 3.891429 5.114603 6.265949 6.453223 5.545468 28 H 2.655663 2.687964 3.963239 4.918264 4.907056 29 H 4.480166 5.111904 6.439875 7.149085 6.725450 30 H 4.189470 4.928876 6.307719 6.991003 6.499770 31 O 4.866302 4.700500 5.944473 7.102597 7.220863 32 H 7.015590 7.095322 8.396335 9.486118 9.437765 33 H 6.524956 6.918418 8.292565 9.211267 8.930072 34 H 6.663172 7.029945 8.377251 9.295413 9.035433 11 12 13 14 15 11 C 0.000000 12 H 1.083337 0.000000 13 H 2.145018 2.460803 0.000000 14 H 3.394131 4.282283 2.475661 0.000000 15 H 3.859148 4.942388 4.283987 2.482854 0.000000 16 H 3.388286 4.290040 4.940767 4.282028 2.454775 17 C 2.961318 2.635759 4.963144 6.209642 5.868728 18 C 3.890525 3.289500 5.747585 7.259621 7.055598 19 C 4.842777 4.057552 6.466976 8.221033 8.219477 20 C 5.046401 4.274120 6.502737 8.274738 8.376480 21 C 4.360322 3.779419 5.807747 7.363941 7.404128 22 C 3.268412 2.934045 4.988540 6.271322 6.090652 23 H 3.123932 3.098406 4.715779 5.680706 5.410862 24 H 4.970266 4.451840 6.179189 7.680686 7.806971 25 H 6.014724 5.187333 7.307933 9.182231 9.391694 26 H 5.700729 4.857093 7.239559 9.087991 9.138430 27 H 4.203261 3.675273 6.057661 7.486633 7.202602 28 H 3.951995 4.456482 5.901674 5.916681 4.463932 29 H 5.469917 5.452747 7.539386 8.201728 7.082600 30 H 5.173772 5.097332 7.308650 8.072357 6.997756 31 O 6.238686 6.681477 8.248883 8.061637 6.168654 32 H 8.303307 8.527257 10.409347 10.484405 8.670783 33 H 7.672284 7.703985 9.815939 10.264719 8.756729 34 H 7.804811 7.853381 9.918158 10.334306 8.827706 16 17 18 19 20 16 H 0.000000 17 C 4.099539 0.000000 18 C 5.257143 1.395452 0.000000 19 C 6.503295 2.425169 1.393450 0.000000 20 C 6.800012 2.804752 2.411052 1.389526 0.000000 21 C 5.953769 2.424375 2.777622 2.406588 1.394339 22 C 4.568402 1.401452 2.403912 2.778799 2.411055 23 H 4.083440 2.149352 3.385683 3.864269 3.396270 24 H 6.531329 3.404670 3.861534 3.388902 2.150579 25 H 7.862256 3.888345 3.395030 2.150365 1.083635 26 H 7.402541 3.403266 2.149040 1.083782 2.148449 27 H 5.362737 2.143135 1.083768 2.151580 3.392950 28 H 2.227911 3.453678 4.138322 5.496269 6.181289 29 H 4.806310 3.553547 3.332435 4.432906 5.457229 30 H 4.646292 2.651129 2.693946 3.593379 4.283766 31 O 3.828425 4.929474 5.483323 6.618179 7.202060 32 H 6.290793 6.314545 6.454952 7.280681 7.913527 33 H 6.303507 5.235491 5.215594 5.817678 6.380078 34 H 6.425390 5.652926 5.446384 6.235728 7.103165 21 22 23 24 25 21 C 0.000000 22 C 1.387424 0.000000 23 H 2.149287 1.085674 0.000000 24 H 1.083915 2.145142 2.475002 0.000000 25 H 2.152258 3.392363 4.290689 2.477187 0.000000 26 H 3.390905 3.862427 4.947758 4.286903 2.479731 27 H 3.861141 3.385239 4.278338 4.945038 4.290682 28 H 5.751726 4.480902 4.508420 6.593695 7.249709 29 H 5.602835 4.787815 5.335047 6.594163 6.371059 30 H 4.263805 3.550420 4.095979 5.159191 5.185784 31 O 6.801291 5.715764 5.713995 7.532343 8.164663 32 H 7.812981 7.062677 7.286248 8.530235 8.689905 33 H 6.408205 5.879567 6.266282 7.116381 7.067844 34 H 7.274846 6.621273 7.082119 8.134442 7.856965 26 27 28 29 30 26 H 0.000000 27 H 2.475368 0.000000 28 H 6.191627 3.888116 0.000000 29 H 4.754157 2.734598 2.688028 0.000000 30 H 4.158267 2.702421 3.073027 1.737302 0.000000 31 O 7.240277 5.301348 2.543013 3.038367 3.147283 32 H 7.654831 6.211260 4.756593 3.719605 3.792433 33 H 6.158323 5.122706 4.735887 3.163118 2.642290 34 H 6.424749 5.001122 4.472854 2.530492 3.075280 31 32 33 34 31 O 0.000000 32 H 2.514563 0.000000 33 H 3.114822 1.784155 0.000000 34 H 3.076316 1.783795 1.757821 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.675807 -1.567001 0.138893 2 6 0 -3.182936 -1.823081 0.152980 3 6 0 -2.319623 -0.760157 -0.518556 4 6 0 -0.854016 -1.076042 -0.495208 5 6 0 0.147061 -0.217119 -0.239904 6 6 0 1.559576 -0.684845 -0.147736 7 6 0 1.876104 -1.964127 0.331157 8 6 0 3.193748 -2.401494 0.390324 9 6 0 4.228970 -1.568800 -0.020675 10 6 0 3.933674 -0.288422 -0.480165 11 6 0 2.617639 0.150801 -0.535793 12 1 0 2.404510 1.151211 -0.892691 13 1 0 4.735297 0.367400 -0.799824 14 1 0 5.257085 -1.909048 0.021406 15 1 0 3.412916 -3.390410 0.775840 16 1 0 1.085931 -2.614009 0.684936 17 6 0 -0.093254 1.241752 -0.055912 18 6 0 -0.770516 2.003563 -1.008931 19 6 0 -0.995611 3.363802 -0.806977 20 6 0 -0.547590 3.978670 0.355777 21 6 0 0.143904 3.231586 1.308606 22 6 0 0.377549 1.880057 1.099501 23 1 0 0.934702 1.302472 1.830708 24 1 0 0.500474 3.708719 2.214184 25 1 0 -0.731464 5.033578 0.521987 26 1 0 -1.513518 3.942476 -1.562948 27 1 0 -1.102714 1.528367 -1.924566 28 1 0 -0.616031 -2.117487 -0.664278 29 1 0 -2.695777 -0.662312 -1.548933 30 1 0 -2.533214 0.204895 -0.052356 31 8 0 -2.729685 -2.882787 0.524715 32 1 0 -5.200719 -2.418819 0.566583 33 1 0 -4.908546 -0.664714 0.711368 34 1 0 -5.024686 -1.394875 -0.883408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4466210 0.3275307 0.2041971 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1180.1145115672 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.01D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 6.51D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999574 -0.000538 0.007210 -0.028274 Ang= -3.34 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) = -732.868487423 A.U. after 15 cycles NFock= 15 Conv=0.60D-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 0.003132711 0.005838884 0.000419037 2 6 -0.010757722 -0.016966733 -0.003445483 3 6 0.003487724 0.004181266 0.002805466 4 6 0.001940854 0.000552654 -0.000471266 5 6 -0.000533925 -0.003158340 0.000146741 6 6 -0.000255823 0.000551313 -0.000006418 7 6 0.000319918 0.000157090 0.000358394 8 6 0.000053124 0.000277134 -0.000512866 9 6 0.001005252 -0.000688763 0.000267517 10 6 -0.001339261 -0.000215857 0.001252272 11 6 -0.000545654 -0.000464830 -0.001346697 12 1 -0.000547788 -0.000170977 0.000123200 13 1 0.000360356 0.000082299 -0.000347950 14 1 -0.000013056 0.000390377 -0.000176742 15 1 -0.000144734 -0.000261368 -0.000142716 16 1 -0.000011256 -0.000015431 -0.000561064 17 6 -0.000446755 0.003668711 0.002178481 18 6 0.001400139 -0.000723384 -0.000151268 19 6 -0.000888401 -0.000311321 0.000241706 20 6 -0.000168630 0.001018644 0.000221760 21 6 0.001322804 -0.000150475 -0.000837267 22 6 -0.000281836 -0.000077579 0.000148350 23 1 0.001166079 -0.000215664 -0.001453849 24 1 -0.000214069 -0.000063451 0.000114454 25 1 0.000041945 -0.000377828 0.000283912 26 1 -0.000113460 0.000059515 -0.000189009 27 1 0.000617567 0.000073490 -0.000321269 28 1 -0.001207210 -0.000025270 0.000486935 29 1 -0.001617640 0.001194118 0.000065271 30 1 0.000778235 -0.000189946 -0.000003090 31 8 0.003332694 0.005736124 0.000973045 32 1 0.000095609 0.000189218 -0.000032618 33 1 0.000190307 0.000100344 -0.001265720 34 1 -0.000158098 0.000006035 0.001178753 ------------------------------------------------------------------- Cartesian Forces: Max 0.016966733 RMS 0.002436383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004674403 RMS 0.001033523 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.69D-04 DEPred=-1.49D-03 R= 1.80D-01 Trust test= 1.80D-01 RLast= 6.76D-01 DXMaxT set to 1.86D+00 ITU= 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00335 0.00504 0.00588 0.01343 Eigenvalues --- 0.01444 0.01554 0.01614 0.01916 0.01981 Eigenvalues --- 0.02049 0.02084 0.02093 0.02148 0.02153 Eigenvalues --- 0.02183 0.02238 0.02245 0.02256 0.02256 Eigenvalues --- 0.02264 0.02272 0.02283 0.02292 0.02557 Eigenvalues --- 0.02706 0.04002 0.04729 0.06257 0.07280 Eigenvalues --- 0.07350 0.10189 0.12736 0.13577 0.15939 Eigenvalues --- 0.15991 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16032 Eigenvalues --- 0.16084 0.16343 0.20002 0.21920 0.21993 Eigenvalues --- 0.22002 0.22014 0.22030 0.22965 0.23646 Eigenvalues --- 0.24655 0.24871 0.25005 0.25393 0.27486 Eigenvalues --- 0.29019 0.29688 0.31012 0.32462 0.33952 Eigenvalues --- 0.33990 0.34290 0.34467 0.35043 0.35237 Eigenvalues --- 0.35509 0.35515 0.35525 0.35534 0.35615 Eigenvalues --- 0.35618 0.36290 0.36619 0.37136 0.37415 Eigenvalues --- 0.40055 0.40517 0.41347 0.41951 0.44444 Eigenvalues --- 0.45033 0.46492 0.46589 0.47390 0.47439 Eigenvalues --- 0.47949 0.48130 0.51498 0.58951 0.63125 Eigenvalues --- 1.00441 RFO step: Lambda=-2.17122336D-03 EMin= 2.13935184D-03 Quartic linear search produced a step of -0.44432. Iteration 1 RMS(Cart)= 0.05177476 RMS(Int)= 0.00183840 Iteration 2 RMS(Cart)= 0.00324576 RMS(Int)= 0.00057339 Iteration 3 RMS(Cart)= 0.00000805 RMS(Int)= 0.00057337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86244 0.00054 0.00036 -0.00025 0.00011 2.86256 R2 2.05628 0.00002 0.00006 -0.00016 -0.00010 2.05618 R3 2.06665 0.00046 0.00012 0.00008 0.00020 2.06685 R4 2.06702 -0.00048 -0.00019 0.00008 -0.00010 2.06692 R5 2.88211 0.00159 -0.00048 0.00555 0.00507 2.88719 R6 2.28852 -0.00083 -0.00048 0.00026 -0.00022 2.28830 R7 2.83354 -0.00096 -0.00039 -0.00144 -0.00182 2.83172 R8 2.08105 -0.00123 -0.00241 0.00403 0.00163 2.08268 R9 2.06516 0.00061 0.00217 -0.00404 -0.00187 2.06329 R10 2.53891 -0.00009 0.00140 -0.00318 -0.00179 2.53713 R11 2.04390 0.00127 -0.00031 0.00306 0.00275 2.04665 R12 2.81719 -0.00072 0.00242 -0.00782 -0.00540 2.81179 R13 2.81557 0.00270 -0.00173 0.00955 0.00783 2.82340 R14 2.64972 -0.00063 -0.00174 0.00354 0.00179 2.65151 R15 2.65127 -0.00098 0.00252 -0.00955 -0.00704 2.64423 R16 2.62596 -0.00035 0.00114 -0.00368 -0.00254 2.62341 R17 2.04569 0.00039 -0.00022 0.00098 0.00076 2.04645 R18 2.62800 0.00051 -0.00193 0.00621 0.00429 2.63228 R19 2.04808 0.00000 -0.00000 -0.00001 -0.00001 2.04807 R20 2.63052 -0.00072 0.00070 -0.00338 -0.00268 2.62784 R21 2.04803 -0.00018 0.00017 -0.00094 -0.00077 2.04726 R22 2.62390 0.00071 -0.00150 0.00516 0.00366 2.62756 R23 2.04831 -0.00005 0.00003 -0.00020 -0.00018 2.04814 R24 2.04721 -0.00048 -0.00297 0.00571 0.00274 2.04996 R25 2.63702 0.00166 0.00174 -0.00021 0.00154 2.63856 R26 2.64836 0.00050 0.00316 -0.00640 -0.00323 2.64513 R27 2.63324 -0.00081 -0.00094 0.00058 -0.00037 2.63287 R28 2.04802 -0.00023 -0.00155 0.00275 0.00119 2.04922 R29 2.62582 -0.00010 -0.00081 0.00210 0.00128 2.62710 R30 2.04805 0.00000 0.00008 -0.00022 -0.00013 2.04792 R31 2.63492 -0.00107 -0.00078 -0.00029 -0.00109 2.63383 R32 2.04777 -0.00007 0.00009 -0.00049 -0.00039 2.04738 R33 2.62185 0.00085 -0.00097 0.00423 0.00326 2.62511 R34 2.04830 -0.00011 -0.00002 -0.00022 -0.00023 2.04807 R35 2.05163 -0.00157 -0.00352 0.00399 0.00047 2.05210 A1 1.91711 0.00006 0.00049 -0.00112 -0.00063 1.91648 A2 1.92235 0.00210 0.00150 0.00218 0.00368 1.92603 A3 1.92799 -0.00198 -0.00162 -0.00134 -0.00295 1.92503 A4 1.91501 -0.00068 -0.00038 0.00018 -0.00020 1.91480 A5 1.91418 0.00057 -0.00017 0.00077 0.00060 1.91478 A6 1.86662 -0.00006 0.00016 -0.00064 -0.00048 1.86614 A7 2.02190 0.00028 0.00160 0.00474 0.00203 2.02394 A8 2.11724 0.00033 0.00176 0.00660 0.00405 2.12130 A9 2.13311 0.00004 0.00143 0.00662 0.00375 2.13686 A10 1.98188 0.00037 0.00164 -0.00471 -0.00310 1.97878 A11 1.85516 -0.00150 -0.00066 -0.00503 -0.00572 1.84944 A12 1.89333 0.00069 -0.00160 0.00468 0.00308 1.89641 A13 1.94674 0.00030 0.00525 -0.01325 -0.00804 1.93870 A14 1.95027 -0.00026 -0.00278 0.01092 0.00814 1.95841 A15 1.82753 0.00035 -0.00219 0.00793 0.00576 1.83329 A16 2.21002 0.00290 -0.00090 0.01893 0.01801 2.22803 A17 1.99927 -0.00125 0.00191 -0.01405 -0.01216 1.98711 A18 2.07297 -0.00165 -0.00158 -0.00361 -0.00521 2.06776 A19 2.11432 -0.00467 -0.00739 0.00721 -0.00022 2.11410 A20 2.12852 0.00248 0.01176 -0.01708 -0.00537 2.12315 A21 2.04024 0.00220 -0.00452 0.00911 0.00455 2.04479 A22 2.11911 -0.00127 0.00068 0.00074 0.00144 2.12055 A23 2.10665 0.00112 -0.00394 0.00836 0.00443 2.11108 A24 2.05741 0.00015 0.00325 -0.00913 -0.00589 2.05152 A25 2.11268 0.00004 -0.00193 0.00497 0.00304 2.11572 A26 2.08812 -0.00042 -0.00394 0.01090 0.00697 2.09509 A27 2.08205 0.00038 0.00594 -0.01595 -0.01000 2.07205 A28 2.09996 0.00003 -0.00100 0.00343 0.00243 2.10239 A29 2.08758 -0.00013 0.00201 -0.00670 -0.00469 2.08289 A30 2.09548 0.00010 -0.00098 0.00323 0.00225 2.09773 A31 2.08333 -0.00017 0.00273 -0.00840 -0.00567 2.07766 A32 2.10217 -0.00013 -0.00181 0.00420 0.00240 2.10456 A33 2.09767 0.00030 -0.00095 0.00422 0.00328 2.10094 A34 2.10046 -0.00016 -0.00082 0.00168 0.00084 2.10130 A35 2.09092 0.00057 -0.00099 0.00595 0.00495 2.09587 A36 2.09180 -0.00041 0.00182 -0.00760 -0.00578 2.08601 A37 2.11215 0.00011 -0.00250 0.00798 0.00550 2.11764 A38 2.08608 -0.00000 -0.00376 0.00970 0.00599 2.09207 A39 2.08492 -0.00011 0.00620 -0.01787 -0.01163 2.07330 A40 2.12761 -0.00124 0.00677 -0.01741 -0.01070 2.11691 A41 2.08701 0.00296 -0.00499 0.01983 0.01477 2.10178 A42 2.06854 -0.00172 -0.00177 -0.00257 -0.00435 2.06419 A43 2.10870 0.00071 0.00055 0.00158 0.00214 2.11084 A44 2.07875 0.00030 0.00234 -0.00184 0.00047 2.07922 A45 2.09549 -0.00101 -0.00316 0.00082 -0.00238 2.09311 A46 2.09572 0.00042 0.00038 0.00099 0.00137 2.09709 A47 2.09130 -0.00029 0.00039 -0.00291 -0.00253 2.08877 A48 2.09613 -0.00012 -0.00078 0.00194 0.00116 2.09729 A49 2.08822 -0.00027 -0.00004 -0.00248 -0.00252 2.08569 A50 2.09950 -0.00004 -0.00065 0.00197 0.00133 2.10082 A51 2.09547 0.00031 0.00066 0.00052 0.00119 2.09666 A52 2.09724 0.00020 0.00080 -0.00118 -0.00037 2.09687 A53 2.09233 0.00012 -0.00025 0.00190 0.00165 2.09398 A54 2.09362 -0.00032 -0.00056 -0.00072 -0.00129 2.09233 A55 2.10756 0.00067 -0.00021 0.00405 0.00387 2.11143 A56 2.07757 0.00035 -0.00208 0.00845 0.00634 2.08390 A57 2.09804 -0.00102 0.00213 -0.01237 -0.01026 2.08778 D1 3.05997 0.00198 0.04107 0.05867 0.09971 -3.12351 D2 0.07335 -0.00258 -0.03601 -0.06838 -0.10436 -0.03101 D3 -1.11202 0.00251 0.04188 0.05957 0.10142 -1.01060 D4 2.18454 -0.00205 -0.03520 -0.06748 -0.10265 2.08189 D5 0.94617 0.00251 0.04200 0.05931 0.10128 1.04745 D6 -2.04045 -0.00205 -0.03508 -0.06775 -0.10279 -2.14324 D7 -3.12472 -0.00224 -0.02410 -0.09993 -0.12401 3.03445 D8 -0.97790 -0.00269 -0.01689 -0.12318 -0.14002 -1.11793 D9 0.97903 -0.00270 -0.02043 -0.11439 -0.13478 0.84425 D10 -0.13964 0.00239 0.05374 0.02838 0.08208 -0.05756 D11 2.00717 0.00195 0.06095 0.00513 0.06607 2.07324 D12 -2.31908 0.00194 0.05742 0.01393 0.07131 -2.24777 D13 -2.40557 -0.00078 -0.08354 0.11643 0.03289 -2.37268 D14 0.68880 -0.00091 -0.09486 0.14847 0.05361 0.74242 D15 1.78196 0.00069 -0.08776 0.13602 0.04825 1.83021 D16 -1.40685 0.00055 -0.09908 0.16806 0.06897 -1.33788 D17 -0.25706 0.00022 -0.08660 0.12760 0.04101 -0.21605 D18 2.83731 0.00009 -0.09791 0.15964 0.06173 2.89904 D19 3.06055 -0.00036 -0.01178 0.03740 0.02563 3.08618 D20 -0.09692 0.00012 0.01003 -0.02133 -0.01130 -0.10822 D21 -0.03204 -0.00024 -0.00016 0.00436 0.00421 -0.02784 D22 3.09368 0.00024 0.02165 -0.05436 -0.03273 3.06095 D23 -0.55772 -0.00034 0.00050 -0.03393 -0.03331 -0.59103 D24 2.58822 -0.00083 -0.00404 -0.02448 -0.02840 2.55982 D25 2.59897 -0.00080 -0.01994 0.02216 0.00211 2.60108 D26 -0.53827 -0.00130 -0.02448 0.03162 0.00702 -0.53125 D27 -0.94467 -0.00102 0.04693 -0.06259 -0.01558 -0.96025 D28 2.20446 -0.00116 0.04313 -0.03909 0.00417 2.20863 D29 2.18169 -0.00062 0.06793 -0.11895 -0.05115 2.13054 D30 -0.95236 -0.00076 0.06413 -0.09545 -0.03140 -0.98376 D31 3.12033 -0.00026 -0.00990 0.02270 0.01281 3.13313 D32 -0.04913 -0.00019 -0.00629 0.01910 0.01284 -0.03630 D33 -0.02550 0.00022 -0.00546 0.01354 0.00808 -0.01742 D34 3.08823 0.00029 -0.00185 0.00994 0.00811 3.09634 D35 -3.11687 0.00026 0.01177 -0.02851 -0.01673 -3.13360 D36 0.01520 0.00014 0.02504 -0.05283 -0.02776 -0.01256 D37 0.02892 -0.00022 0.00738 -0.01940 -0.01202 0.01689 D38 -3.12220 -0.00033 0.02065 -0.04372 -0.02305 3.13793 D39 0.00620 -0.00004 -0.00097 0.00422 0.00325 0.00945 D40 3.12869 0.00006 0.00131 0.00159 0.00288 3.13158 D41 -3.10763 -0.00010 -0.00445 0.00738 0.00296 -3.10467 D42 0.01487 0.00000 -0.00218 0.00475 0.00259 0.01746 D43 0.01042 -0.00015 0.00556 -0.01630 -0.01074 -0.00032 D44 -3.13792 -0.00014 0.00226 -0.01216 -0.00991 3.13536 D45 -3.11199 -0.00025 0.00325 -0.01355 -0.01029 -3.12228 D46 0.02285 -0.00024 -0.00005 -0.00942 -0.00946 0.01339 D47 -0.00702 0.00015 -0.00363 0.01042 0.00680 -0.00022 D48 3.13883 0.00005 -0.00404 0.00480 0.00076 3.13959 D49 3.14131 0.00014 -0.00033 0.00630 0.00597 -3.13591 D50 0.00397 0.00005 -0.00074 0.00068 -0.00007 0.00390 D51 -0.01307 0.00004 -0.00288 0.00756 0.00468 -0.00839 D52 3.13804 0.00016 -0.01625 0.03172 0.01550 -3.12964 D53 3.12426 0.00014 -0.00248 0.01322 0.01072 3.13498 D54 -0.00782 0.00025 -0.01585 0.03738 0.02154 0.01372 D55 3.12926 0.00004 -0.00909 0.02983 0.02060 -3.13332 D56 -0.03625 0.00003 -0.01822 0.05696 0.03866 0.00241 D57 -0.01980 0.00020 -0.00533 0.00667 0.00135 -0.01845 D58 3.09788 0.00020 -0.01446 0.03379 0.01941 3.11729 D59 -3.11862 -0.00004 0.01096 -0.03389 -0.02299 3.14158 D60 0.02838 -0.00033 0.02145 -0.06271 -0.04138 -0.01300 D61 0.03026 -0.00018 0.00730 -0.01112 -0.00380 0.02646 D62 -3.10593 -0.00047 0.01778 -0.03994 -0.02219 -3.12812 D63 -0.00302 -0.00003 -0.00134 0.00742 0.00606 0.00303 D64 3.12948 0.00000 -0.00207 0.00951 0.00743 3.13691 D65 -3.12047 -0.00005 0.00774 -0.01992 -0.01219 -3.13266 D66 0.01204 -0.00001 0.00701 -0.01783 -0.01082 0.00121 D67 0.01583 -0.00014 0.00618 -0.01711 -0.01092 0.00492 D68 -3.12837 -0.00019 0.00136 -0.01210 -0.01074 -3.13911 D69 -3.11665 -0.00017 0.00691 -0.01919 -0.01227 -3.12892 D70 0.02234 -0.00022 0.00208 -0.01417 -0.01210 0.01024 D71 -0.00544 0.00016 -0.00420 0.01265 0.00845 0.00300 D72 3.13498 0.00009 -0.00580 0.01072 0.00488 3.13987 D73 3.13875 0.00021 0.00062 0.00764 0.00827 -3.13617 D74 -0.00401 0.00015 -0.00098 0.00571 0.00471 0.00070 D75 -0.01792 -0.00002 -0.00263 0.00152 -0.00113 -0.01904 D76 3.11821 0.00028 -0.01331 0.03074 0.01735 3.13556 D77 3.12484 0.00004 -0.00103 0.00345 0.00243 3.12727 D78 -0.02221 0.00034 -0.01170 0.03267 0.02091 -0.00131 Item Value Threshold Converged? Maximum Force 0.004674 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.243434 0.001800 NO RMS Displacement 0.051818 0.001200 NO Predicted change in Energy=-1.850488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468931 0.560193 -0.085381 2 6 0 0.196773 0.350141 1.389891 3 6 0 1.283449 -0.385420 2.172425 4 6 0 1.024461 -0.433594 3.647568 5 6 0 1.900008 -0.214940 4.641628 6 6 0 1.467623 -0.232528 6.065244 7 6 0 0.195249 0.216190 6.450555 8 6 0 -0.205879 0.187947 7.779289 9 6 0 0.657125 -0.279768 8.767601 10 6 0 1.925688 -0.718155 8.403844 11 6 0 2.324963 -0.689504 7.072266 12 1 0 3.316203 -1.048184 6.816218 13 1 0 2.611535 -1.083712 9.159268 14 1 0 0.348266 -0.297314 9.805858 15 1 0 -1.192194 0.550805 8.044099 16 1 0 -0.485304 0.617568 5.709952 17 6 0 3.355552 -0.010612 4.373465 18 6 0 4.098599 -0.947407 3.652452 19 6 0 5.457813 -0.754261 3.414973 20 6 0 6.097059 0.381012 3.899931 21 6 0 5.369390 1.319627 4.629368 22 6 0 4.016455 1.118206 4.871723 23 1 0 3.458924 1.852221 5.445842 24 1 0 5.860358 2.206657 5.012422 25 1 0 7.153357 0.535823 3.715325 26 1 0 6.015775 -1.496774 2.856598 27 1 0 3.605508 -1.838336 3.279583 28 1 0 -0.005047 -0.650405 3.904636 29 1 0 1.330650 -1.400136 1.744919 30 1 0 2.249368 0.066199 1.937531 31 8 0 -0.800240 0.788874 1.918847 32 1 0 -0.355905 1.106460 -0.538334 33 1 0 1.400403 1.116174 -0.224983 34 1 0 0.594354 -0.402648 -0.588901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514800 0.000000 3 C 2.579789 1.527834 0.000000 4 C 3.902709 2.529113 1.498480 0.000000 5 C 4.999342 3.714043 2.550719 1.342589 0.000000 6 C 6.281399 4.879906 3.900171 2.466166 1.487935 7 C 6.550702 5.062437 4.455167 2.994419 2.522756 8 C 7.902340 6.404127 5.829561 4.355591 3.800263 9 C 8.894731 7.418849 6.625692 5.135497 4.309596 10 C 8.707655 7.302461 6.273258 4.849262 3.795808 11 C 7.499233 6.156252 5.018531 3.672240 2.512727 12 H 7.637139 6.413359 5.112353 3.958553 2.725572 13 H 9.631028 8.261370 7.146146 5.772373 4.655116 14 H 9.929073 8.442195 7.691010 6.196801 5.392955 15 H 8.297462 6.800587 6.440643 5.021164 4.660997 16 H 5.873647 4.381743 4.080266 2.763649 2.743010 17 C 5.342256 4.360016 3.046091 2.477867 1.494078 18 C 5.423904 4.693300 3.229764 3.116785 2.519678 19 C 6.234517 5.744493 4.370958 4.451015 3.801778 20 C 6.898596 6.412069 5.171318 5.143784 4.303546 21 C 6.842521 6.179812 5.063464 4.787078 3.793633 22 C 6.121207 5.225232 4.125097 3.585898 2.511886 23 H 6.419020 5.417436 4.522719 3.792802 2.711113 24 H 7.600389 6.974638 5.977670 5.676235 4.656822 25 H 7.689441 7.337315 6.138815 6.205459 5.386962 26 H 6.607105 6.278783 4.908982 5.164223 4.665722 27 H 5.187874 4.469882 2.954441 2.961506 2.720167 28 H 4.196479 2.713994 2.175085 1.083041 2.088545 29 H 2.816993 2.115465 1.102106 2.155929 3.181160 30 H 2.739736 2.143287 1.091848 2.162040 2.741027 31 O 2.383280 1.210915 2.405209 2.795074 3.963901 32 H 1.088086 2.143718 3.501629 4.668936 5.802349 33 H 1.093729 2.154844 2.831259 4.188050 5.070046 34 H 1.093767 2.154154 2.846062 4.258359 5.394293 6 7 8 9 10 6 C 0.000000 7 C 1.403121 0.000000 8 C 2.432152 1.388249 0.000000 9 C 2.821679 2.414126 1.392945 0.000000 10 C 2.432018 2.771778 2.398889 1.390594 0.000000 11 C 1.399268 2.396348 2.770373 2.413240 1.390447 12 H 2.155575 3.387138 3.854944 3.386599 2.136120 13 H 3.406763 3.855555 3.385156 2.149289 1.083828 14 H 3.905042 3.397816 2.156278 1.083365 2.151978 15 H 3.406480 2.139240 1.083793 2.152507 3.385390 16 H 2.159357 1.082937 2.131856 3.385200 3.854101 17 C 2.544728 3.788569 4.931821 5.163563 4.334638 18 C 3.640694 4.941607 6.070284 6.201148 5.229706 19 C 4.818480 6.152325 7.211963 7.205718 6.112777 20 C 5.147493 6.431501 7.403629 7.329646 6.236484 21 C 4.437872 5.595178 6.502794 6.472130 5.500755 22 C 3.121782 4.231779 5.210320 5.330787 4.496600 23 H 2.948748 3.786504 4.652479 4.840406 4.208019 24 H 5.133632 6.174434 6.966346 6.881665 5.961367 25 H 6.200005 7.483242 8.413988 8.269928 7.133246 26 H 5.707838 7.051900 8.110497 8.070699 6.935921 27 H 3.861227 5.089794 6.235371 6.421871 5.507690 28 H 2.647943 2.696815 3.969396 4.921816 4.896448 29 H 4.477419 5.103397 6.426240 7.143313 6.720153 30 H 4.211695 4.960775 6.337918 7.021737 6.521747 31 O 4.835190 4.674970 5.921077 7.083173 7.194234 32 H 6.980357 7.066890 8.369530 9.462996 9.407308 33 H 6.433542 6.842892 8.216454 9.130591 8.837270 34 H 6.713358 7.077866 8.427086 9.357519 9.096233 11 12 13 14 15 11 C 0.000000 12 H 1.084790 0.000000 13 H 2.143152 2.446979 0.000000 14 H 3.396126 4.279066 2.481710 0.000000 15 H 3.853987 4.938634 4.287610 2.489200 0.000000 16 H 3.385549 4.295348 4.937869 4.278820 2.439753 17 C 2.967581 2.654269 4.960748 6.215856 5.871179 18 C 3.861014 3.260631 5.705696 7.235470 7.037307 19 C 4.816091 4.030055 6.419249 8.195101 8.206984 20 C 5.043651 4.275568 6.477261 8.269747 8.386666 21 C 4.390090 3.821572 5.822525 7.390685 7.436791 22 C 3.312303 2.994104 5.020486 6.309120 6.125026 23 H 3.223583 3.211020 4.809085 5.771172 5.484297 24 H 5.012956 4.507814 6.211096 7.722050 7.853114 25 H 6.006985 5.181541 7.272383 9.170495 9.401422 26 H 5.660886 4.813264 7.175174 9.047186 9.113592 27 H 4.164619 3.635357 6.010668 7.454974 7.171230 28 H 3.932474 4.434663 5.886035 5.922324 4.470725 29 H 5.465737 5.457505 7.530827 8.195123 7.060495 30 H 5.190598 5.116793 7.321676 8.102895 7.026334 31 O 6.205660 6.656134 8.220126 8.043867 6.142395 32 H 8.266425 8.498018 10.375261 10.462732 8.640966 33 H 7.573977 7.611389 9.714448 10.184435 8.684407 34 H 7.859438 7.915868 9.977959 10.398205 8.867329 16 17 18 19 20 16 H 0.000000 17 C 4.114971 0.000000 18 C 5.262568 1.396268 0.000000 19 C 6.516861 2.427183 1.393256 0.000000 20 C 6.830786 2.809530 2.412423 1.390203 0.000000 21 C 5.994830 2.427048 2.776458 2.404908 1.393764 22 C 4.606420 1.399744 2.400027 2.775926 2.411793 23 H 4.141383 2.151935 3.385757 3.861830 3.393236 24 H 6.578691 3.405672 3.860238 3.388351 2.150963 25 H 7.895212 3.892950 3.396391 2.151604 1.083427 26 H 7.407841 3.403872 2.147266 1.083712 2.149705 27 H 5.354708 2.144675 1.084400 2.150484 3.393842 28 H 2.257779 3.452935 4.122101 5.485744 6.188662 29 H 4.805237 3.597258 3.391930 4.498857 5.525868 30 H 4.691865 2.676438 2.718089 3.626308 4.330687 31 O 3.808018 4.892334 5.478930 6.616863 7.187751 32 H 6.268719 6.256879 6.451641 7.272567 7.865444 33 H 6.247235 5.122302 5.154913 5.762844 6.293961 34 H 6.471634 5.692362 5.528614 6.309348 7.144473 21 22 23 24 25 21 C 0.000000 22 C 1.389150 0.000000 23 H 2.144800 1.085925 0.000000 24 H 1.083791 2.145810 2.465839 0.000000 25 H 2.152293 3.393609 4.286774 2.479112 0.000000 26 H 3.390080 3.859550 4.945447 4.288022 2.482530 27 H 3.860819 3.383035 4.281866 4.944598 4.291123 28 H 5.769820 4.498413 4.542856 6.617625 7.258493 29 H 5.659380 4.830373 5.366956 6.648593 6.444716 30 H 4.307158 3.583127 4.118392 5.203438 5.237386 31 O 6.759656 5.659371 5.631241 7.479564 8.157884 32 H 7.715542 6.956033 7.135786 8.406144 8.649177 33 H 6.273673 5.728887 6.077625 6.964966 6.997093 34 H 7.279940 6.621343 7.050413 8.118749 7.901115 26 27 28 29 30 26 H 0.000000 27 H 2.470824 0.000000 28 H 6.169686 3.852009 0.000000 29 H 4.816178 2.778884 2.647746 0.000000 30 H 4.180119 2.695825 3.076590 1.741057 0.000000 31 O 7.249939 5.307019 2.578219 3.059854 3.134121 32 H 7.674680 6.240282 4.790581 3.786917 3.741590 33 H 6.133946 5.086610 4.706362 3.196435 2.549442 34 H 6.516163 5.108172 4.540103 2.642694 3.056427 31 32 33 34 31 O 0.000000 32 H 2.517149 0.000000 33 H 3.089654 1.784069 0.000000 34 H 3.106995 1.784084 1.757547 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.649858 -1.575901 0.188831 2 6 0 -3.167985 -1.872300 0.084828 3 6 0 -2.315711 -0.794993 -0.583989 4 6 0 -0.845551 -1.079179 -0.526461 5 6 0 0.144505 -0.222274 -0.229730 6 6 0 1.558134 -0.679118 -0.146694 7 6 0 1.888227 -1.960602 0.319766 8 6 0 3.208544 -2.384489 0.385490 9 6 0 4.242718 -1.535963 -0.002816 10 6 0 3.933302 -0.258723 -0.457430 11 6 0 2.610088 0.163357 -0.522967 12 1 0 2.397599 1.160986 -0.892230 13 1 0 4.724810 0.416100 -0.762080 14 1 0 5.274145 -1.862633 0.053083 15 1 0 3.429548 -3.377369 0.759593 16 1 0 1.108974 -2.630602 0.661258 17 6 0 -0.113316 1.236457 -0.035051 18 6 0 -0.751477 1.997401 -1.016519 19 6 0 -0.979505 3.359354 -0.831447 20 6 0 -0.567954 3.983382 0.340678 21 6 0 0.078733 3.237657 1.324685 22 6 0 0.312333 1.881947 1.131761 23 1 0 0.821924 1.310230 1.901624 24 1 0 0.404277 3.716665 2.240750 25 1 0 -0.745559 5.041782 0.489198 26 1 0 -1.472768 3.931280 -1.608636 27 1 0 -1.066615 1.516118 -1.935746 28 1 0 -0.590714 -2.111680 -0.731346 29 1 0 -2.667214 -0.734397 -1.626779 30 1 0 -2.566632 0.172155 -0.143767 31 8 0 -2.689288 -2.880896 0.553763 32 1 0 -5.155264 -2.395995 0.694738 33 1 0 -4.813946 -0.645460 0.739828 34 1 0 -5.079629 -1.436088 -0.807199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4448329 0.3283334 0.2047769 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.6441813941 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.04D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 6.96D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.000562 0.001581 -0.003425 Ang= 0.44 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) = -732.869363293 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.000972948 -0.002311096 -0.000444407 2 6 0.001955847 0.008028203 0.001728689 3 6 -0.001063114 -0.002761143 0.000964781 4 6 -0.001783265 -0.000770391 -0.000168555 5 6 0.002563167 -0.004209900 -0.002808678 6 6 -0.002150648 0.002535252 0.000626891 7 6 -0.000620696 0.000615265 -0.000380331 8 6 0.000426077 -0.000153191 0.001172311 9 6 0.000068247 -0.000144570 -0.001458934 10 6 -0.000576148 0.000035642 0.000179034 11 6 0.002576357 -0.002417140 0.001130841 12 1 -0.001073132 0.001144927 -0.000464778 13 1 -0.000032035 -0.000162259 -0.000054027 14 1 -0.000185969 0.000227482 -0.000026866 15 1 -0.000019376 -0.000159381 0.000260057 16 1 0.000857144 -0.000139862 -0.001228723 17 6 -0.000927435 0.001749318 0.002716568 18 6 0.000987089 -0.000379987 -0.001630988 19 6 -0.000708922 -0.000226276 0.000276655 20 6 -0.000727388 0.000605775 0.000233070 21 6 0.000382175 -0.001068360 -0.000542358 22 6 -0.000157040 0.002565323 0.000100918 23 1 0.000609097 -0.001287996 -0.000618936 24 1 -0.000215676 0.000016421 0.000013194 25 1 0.000086780 -0.000255225 -0.000009876 26 1 0.000125483 0.000004855 -0.000030414 27 1 0.000863206 0.000054537 0.000582712 28 1 -0.000679530 0.000810857 0.000934225 29 1 0.000123371 0.000653231 0.000683384 30 1 0.000215784 0.000605381 -0.000548056 31 8 0.000190516 -0.003089144 -0.001098179 32 1 -0.000086844 -0.000107627 -0.000154820 33 1 -0.000210724 -0.000012316 0.000546640 34 1 0.000160551 0.000003394 -0.000481044 ------------------------------------------------------------------- Cartesian Forces: Max 0.008028203 RMS 0.001408385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003842074 RMS 0.000711941 Search for a local minimum. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -8.76D-04 DEPred=-1.85D-03 R= 4.73D-01 Trust test= 4.73D-01 RLast= 4.11D-01 DXMaxT set to 1.86D+00 ITU= 0 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00336 0.00514 0.00587 0.01372 Eigenvalues --- 0.01512 0.01552 0.01858 0.01918 0.02010 Eigenvalues --- 0.02041 0.02089 0.02105 0.02140 0.02153 Eigenvalues --- 0.02182 0.02236 0.02243 0.02254 0.02256 Eigenvalues --- 0.02265 0.02271 0.02280 0.02290 0.02678 Eigenvalues --- 0.02958 0.03980 0.04767 0.06282 0.07298 Eigenvalues --- 0.07343 0.10152 0.12908 0.13817 0.15922 Eigenvalues --- 0.15985 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16008 0.16035 Eigenvalues --- 0.16072 0.16453 0.20209 0.21904 0.21994 Eigenvalues --- 0.22005 0.22023 0.22033 0.22958 0.23641 Eigenvalues --- 0.24864 0.24962 0.25011 0.25211 0.27508 Eigenvalues --- 0.28951 0.29718 0.31009 0.32429 0.33923 Eigenvalues --- 0.33989 0.34295 0.34472 0.35043 0.35287 Eigenvalues --- 0.35509 0.35515 0.35524 0.35534 0.35615 Eigenvalues --- 0.35617 0.36294 0.36618 0.37109 0.37410 Eigenvalues --- 0.40041 0.40533 0.41313 0.41952 0.44378 Eigenvalues --- 0.45039 0.46491 0.46585 0.47385 0.47449 Eigenvalues --- 0.47918 0.48115 0.51302 0.58871 0.61168 Eigenvalues --- 1.00423 RFO step: Lambda=-4.26695111D-04 EMin= 2.39817950D-03 Quartic linear search produced a step of -0.31765. Iteration 1 RMS(Cart)= 0.02827148 RMS(Int)= 0.00041802 Iteration 2 RMS(Cart)= 0.00094009 RMS(Int)= 0.00023035 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00023035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86256 -0.00002 -0.00004 0.00054 0.00050 2.86306 R2 2.05618 0.00008 0.00003 0.00017 0.00020 2.05638 R3 2.06685 -0.00026 -0.00006 -0.00012 -0.00018 2.06667 R4 2.06692 0.00024 0.00003 0.00004 0.00007 2.06699 R5 2.88719 0.00042 -0.00161 0.00282 0.00121 2.88840 R6 2.28830 -0.00176 0.00007 -0.00150 -0.00143 2.28686 R7 2.83172 -0.00109 0.00058 -0.00364 -0.00306 2.82865 R8 2.08268 -0.00086 -0.00052 -0.00245 -0.00297 2.07971 R9 2.06329 0.00056 0.00059 0.00182 0.00241 2.06571 R10 2.53713 -0.00022 0.00057 -0.00170 -0.00113 2.53599 R11 2.04665 0.00071 -0.00087 0.00266 0.00179 2.04844 R12 2.81179 -0.00004 0.00172 -0.00314 -0.00142 2.81036 R13 2.82340 0.00036 -0.00249 -0.00266 -0.00515 2.81825 R14 2.65151 -0.00090 -0.00057 -0.00235 -0.00292 2.64859 R15 2.64423 0.00103 0.00224 0.00006 0.00230 2.64654 R16 2.62341 0.00035 0.00081 0.00038 0.00119 2.62460 R17 2.04645 0.00025 -0.00024 0.00091 0.00067 2.04712 R18 2.63228 -0.00061 -0.00136 -0.00018 -0.00154 2.63074 R19 2.04807 0.00003 0.00000 0.00006 0.00006 2.04813 R20 2.62784 0.00006 0.00085 0.00002 0.00087 2.62872 R21 2.04726 0.00002 0.00024 -0.00012 0.00012 2.04739 R22 2.62756 -0.00019 -0.00116 0.00006 -0.00110 2.62646 R23 2.04814 -0.00000 0.00006 -0.00006 -0.00000 2.04814 R24 2.04996 -0.00125 -0.00087 -0.00138 -0.00225 2.04771 R25 2.63856 0.00150 -0.00049 0.00239 0.00190 2.64047 R26 2.64513 0.00053 0.00103 0.00039 0.00142 2.64655 R27 2.63287 -0.00096 0.00012 -0.00206 -0.00194 2.63093 R28 2.04922 -0.00064 -0.00038 0.00063 0.00025 2.04947 R29 2.62710 -0.00037 -0.00041 0.00004 -0.00037 2.62673 R30 2.04792 0.00008 0.00004 0.00013 0.00017 2.04809 R31 2.63383 -0.00074 0.00035 -0.00106 -0.00072 2.63311 R32 2.04738 0.00005 0.00013 0.00002 0.00014 2.04752 R33 2.62511 -0.00019 -0.00104 0.00022 -0.00082 2.62429 R34 2.04807 -0.00008 0.00007 -0.00028 -0.00020 2.04787 R35 2.05210 -0.00151 -0.00015 -0.00289 -0.00304 2.04906 A1 1.91648 0.00017 0.00020 0.00086 0.00106 1.91754 A2 1.92603 -0.00093 -0.00117 0.00016 -0.00101 1.92502 A3 1.92503 0.00079 0.00094 -0.00058 0.00036 1.92539 A4 1.91480 0.00022 0.00006 -0.00033 -0.00026 1.91454 A5 1.91478 -0.00029 -0.00019 -0.00012 -0.00031 1.91447 A6 1.86614 0.00005 0.00015 -0.00002 0.00013 1.86627 A7 2.02394 -0.00027 -0.00065 -0.00101 -0.00004 2.02390 A8 2.12130 0.00041 -0.00129 0.00102 0.00135 2.12265 A9 2.13686 -0.00006 -0.00119 -0.00065 -0.00022 2.13664 A10 1.97878 0.00049 0.00098 0.00290 0.00389 1.98267 A11 1.84944 0.00027 0.00182 -0.00203 -0.00020 1.84924 A12 1.89641 -0.00074 -0.00098 -0.00049 -0.00147 1.89494 A13 1.93870 -0.00046 0.00255 -0.00353 -0.00096 1.93774 A14 1.95841 0.00030 -0.00259 0.00207 -0.00052 1.95789 A15 1.83329 0.00011 -0.00183 0.00071 -0.00112 1.83217 A16 2.22803 -0.00088 -0.00572 -0.00653 -0.01231 2.21571 A17 1.98711 0.00125 0.00386 0.00737 0.01117 1.99828 A18 2.06776 -0.00039 0.00165 -0.00124 0.00035 2.06812 A19 2.11410 -0.00384 0.00007 -0.00333 -0.00382 2.11028 A20 2.12315 0.00299 0.00171 0.00809 0.00923 2.13238 A21 2.04479 0.00091 -0.00144 -0.00234 -0.00435 2.04044 A22 2.12055 -0.00172 -0.00046 -0.00104 -0.00151 2.11903 A23 2.11108 0.00044 -0.00141 -0.00485 -0.00628 2.10480 A24 2.05152 0.00129 0.00187 0.00597 0.00783 2.05935 A25 2.11572 -0.00065 -0.00096 -0.00337 -0.00433 2.11139 A26 2.09509 -0.00119 -0.00221 -0.00602 -0.00823 2.08686 A27 2.07205 0.00185 0.00318 0.00949 0.01267 2.08471 A28 2.10239 -0.00029 -0.00077 -0.00103 -0.00180 2.10059 A29 2.08289 0.00043 0.00149 0.00165 0.00313 2.08603 A30 2.09773 -0.00014 -0.00072 -0.00055 -0.00126 2.09647 A31 2.07766 0.00094 0.00180 0.00320 0.00500 2.08266 A32 2.10456 -0.00074 -0.00076 -0.00318 -0.00394 2.10062 A33 2.10094 -0.00021 -0.00104 -0.00006 -0.00110 2.09984 A34 2.10130 -0.00024 -0.00027 -0.00138 -0.00164 2.09966 A35 2.09587 0.00017 -0.00157 0.00177 0.00020 2.09607 A36 2.08601 0.00008 0.00184 -0.00040 0.00144 2.08745 A37 2.11764 -0.00105 -0.00175 -0.00350 -0.00525 2.11239 A38 2.09207 -0.00036 -0.00190 -0.00406 -0.00597 2.08609 A39 2.07330 0.00141 0.00369 0.00767 0.01135 2.08465 A40 2.11691 0.00035 0.00340 -0.00193 0.00144 2.11835 A41 2.10178 0.00023 -0.00469 0.00101 -0.00372 2.09806 A42 2.06419 -0.00057 0.00138 0.00118 0.00255 2.06674 A43 2.11084 0.00015 -0.00068 -0.00072 -0.00140 2.10943 A44 2.07922 0.00043 -0.00015 0.00198 0.00181 2.08103 A45 2.09311 -0.00058 0.00075 -0.00130 -0.00057 2.09254 A46 2.09709 0.00004 -0.00044 -0.00013 -0.00056 2.09653 A47 2.08877 0.00008 0.00080 0.00023 0.00102 2.08980 A48 2.09729 -0.00013 -0.00037 -0.00010 -0.00047 2.09683 A49 2.08569 0.00022 0.00080 0.00091 0.00171 2.08740 A50 2.10082 -0.00035 -0.00042 -0.00187 -0.00230 2.09853 A51 2.09666 0.00012 -0.00038 0.00095 0.00057 2.09723 A52 2.09687 0.00036 0.00012 0.00062 0.00074 2.09761 A53 2.09398 0.00002 -0.00052 0.00108 0.00055 2.09453 A54 2.09233 -0.00038 0.00041 -0.00171 -0.00130 2.09103 A55 2.11143 -0.00020 -0.00123 -0.00177 -0.00300 2.10843 A56 2.08390 -0.00017 -0.00201 -0.00084 -0.00286 2.08104 A57 2.08778 0.00037 0.00326 0.00267 0.00593 2.09371 D1 -3.12351 -0.00089 -0.03167 -0.00235 -0.03404 3.12564 D2 -0.03101 0.00098 0.03315 -0.01680 0.01636 -0.01465 D3 -1.01060 -0.00111 -0.03222 -0.00210 -0.03433 -1.04494 D4 2.08189 0.00075 0.03261 -0.01655 0.01607 2.09796 D5 1.04745 -0.00113 -0.03217 -0.00239 -0.03457 1.01287 D6 -2.14324 0.00073 0.03265 -0.01684 0.01583 -2.12741 D7 3.03445 0.00101 0.03939 -0.02628 0.01310 3.04755 D8 -1.11793 0.00092 0.04448 -0.03032 0.01414 -1.10379 D9 0.84425 0.00084 0.04281 -0.03071 0.01209 0.85634 D10 -0.05756 -0.00088 -0.02607 -0.01174 -0.03780 -0.09536 D11 2.07324 -0.00097 -0.02099 -0.01578 -0.03676 2.03648 D12 -2.24777 -0.00105 -0.02265 -0.01617 -0.03880 -2.28657 D13 -2.37268 0.00049 -0.01045 -0.01106 -0.02150 -2.39417 D14 0.74242 -0.00012 -0.01703 -0.02897 -0.04602 0.69639 D15 1.83021 0.00014 -0.01533 -0.00792 -0.02322 1.80699 D16 -1.33788 -0.00048 -0.02191 -0.02582 -0.04774 -1.38562 D17 -0.21605 0.00011 -0.01303 -0.00783 -0.02084 -0.23690 D18 2.89904 -0.00050 -0.01961 -0.02574 -0.04537 2.85367 D19 3.08618 -0.00101 -0.00814 -0.04089 -0.04907 3.03711 D20 -0.10822 0.00038 0.00359 0.01484 0.01853 -0.08969 D21 -0.02784 -0.00039 -0.00134 -0.02238 -0.02381 -0.05165 D22 3.06095 0.00100 0.01040 0.03336 0.04379 3.10474 D23 -0.59103 0.00045 0.01058 0.02193 0.03232 -0.55871 D24 2.55982 -0.00001 0.00902 0.01295 0.02183 2.58165 D25 2.60108 -0.00095 -0.00067 -0.03170 -0.03224 2.56884 D26 -0.53125 -0.00141 -0.00223 -0.04068 -0.04273 -0.57399 D27 -0.96025 -0.00103 0.00495 -0.02914 -0.02428 -0.98453 D28 2.20863 -0.00140 -0.00132 -0.04048 -0.04188 2.16675 D29 2.13054 0.00017 0.01625 0.02444 0.04076 2.17130 D30 -0.98376 -0.00020 0.00997 0.01310 0.02316 -0.96061 D31 3.13313 -0.00046 -0.00407 -0.01446 -0.01855 3.11458 D32 -0.03630 -0.00033 -0.00408 -0.00961 -0.01374 -0.05003 D33 -0.01742 -0.00002 -0.00257 -0.00583 -0.00839 -0.02581 D34 3.09634 0.00011 -0.00258 -0.00098 -0.00358 3.09276 D35 -3.13360 0.00052 0.00531 0.01595 0.02126 -3.11234 D36 -0.01256 0.00061 0.00882 0.02206 0.03086 0.01830 D37 0.01689 0.00009 0.00382 0.00735 0.01117 0.02806 D38 3.13793 0.00018 0.00732 0.01346 0.02077 -3.12449 D39 0.00945 -0.00008 -0.00103 0.00069 -0.00036 0.00909 D40 3.13158 0.00005 -0.00092 0.00489 0.00399 3.13556 D41 -3.10467 -0.00016 -0.00094 -0.00385 -0.00484 -3.10951 D42 0.01746 -0.00002 -0.00082 0.00035 -0.00050 0.01697 D43 -0.00032 0.00008 0.00341 0.00303 0.00643 0.00612 D44 3.13536 0.00002 0.00315 -0.00302 0.00014 3.13549 D45 -3.12228 -0.00006 0.00327 -0.00124 0.00202 -3.12027 D46 0.01339 -0.00013 0.00301 -0.00729 -0.00428 0.00911 D47 -0.00022 -0.00001 -0.00216 -0.00153 -0.00367 -0.00390 D48 3.13959 0.00000 -0.00024 -0.00435 -0.00458 3.13501 D49 -3.13591 0.00006 -0.00190 0.00452 0.00263 -3.13328 D50 0.00390 0.00007 0.00002 0.00169 0.00172 0.00563 D51 -0.00839 -0.00007 -0.00149 -0.00374 -0.00521 -0.01360 D52 -3.12964 -0.00014 -0.00492 -0.00965 -0.01460 3.13894 D53 3.13498 -0.00008 -0.00340 -0.00093 -0.00430 3.13067 D54 0.01372 -0.00015 -0.00684 -0.00684 -0.01370 0.00002 D55 -3.13332 -0.00018 -0.00654 -0.00661 -0.01314 3.13672 D56 0.00241 -0.00056 -0.01228 -0.01501 -0.02729 -0.02487 D57 -0.01845 0.00019 -0.00043 0.00449 0.00406 -0.01439 D58 3.11729 -0.00018 -0.00617 -0.00391 -0.01009 3.10720 D59 3.14158 0.00022 0.00730 0.00715 0.01447 -3.12714 D60 -0.01300 0.00034 0.01314 0.01222 0.02538 0.01238 D61 0.02646 -0.00015 0.00121 -0.00381 -0.00261 0.02385 D62 -3.12812 -0.00003 0.00705 0.00126 0.00830 -3.11981 D63 0.00303 -0.00015 -0.00192 -0.00286 -0.00478 -0.00174 D64 3.13691 -0.00016 -0.00236 -0.00325 -0.00560 3.13130 D65 -3.13266 0.00023 0.00387 0.00559 0.00946 -3.12320 D66 0.00121 0.00021 0.00344 0.00520 0.00863 0.00985 D67 0.00492 0.00006 0.00347 0.00039 0.00386 0.00877 D68 -3.13911 -0.00004 0.00341 -0.00497 -0.00155 -3.14066 D69 -3.12892 0.00008 0.00390 0.00078 0.00468 -3.12424 D70 0.01024 -0.00003 0.00384 -0.00458 -0.00073 0.00951 D71 0.00300 -0.00002 -0.00268 0.00031 -0.00238 0.00063 D72 3.13987 -0.00002 -0.00155 -0.00172 -0.00327 3.13660 D73 -3.13617 0.00008 -0.00263 0.00566 0.00304 -3.13313 D74 0.00070 0.00009 -0.00149 0.00363 0.00214 0.00284 D75 -0.01904 0.00006 0.00036 0.00146 0.00182 -0.01722 D76 3.13556 -0.00006 -0.00551 -0.00360 -0.00910 3.12646 D77 3.12727 0.00006 -0.00077 0.00348 0.00271 3.12998 D78 -0.00131 -0.00006 -0.00664 -0.00158 -0.00821 -0.00952 Item Value Threshold Converged? Maximum Force 0.003842 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.097794 0.001800 NO RMS Displacement 0.028384 0.001200 NO Predicted change in Energy=-4.552726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469761 0.577691 -0.069059 2 6 0 0.197360 0.357031 1.404893 3 6 0 1.286730 -0.379861 2.183670 4 6 0 1.023400 -0.456960 3.655166 5 6 0 1.909861 -0.265955 4.644427 6 6 0 1.474979 -0.245147 6.066450 7 6 0 0.209937 0.231412 6.436552 8 6 0 -0.199058 0.217177 7.763770 9 6 0 0.650155 -0.263797 8.756506 10 6 0 1.915666 -0.723357 8.406759 11 6 0 2.325613 -0.706519 7.078834 12 1 0 3.315317 -1.065528 6.822342 13 1 0 2.589216 -1.094781 9.170341 14 1 0 0.333284 -0.269677 9.792545 15 1 0 -1.180251 0.596711 8.024327 16 1 0 -0.451060 0.636529 5.679927 17 6 0 3.361088 -0.047503 4.379186 18 6 0 4.114423 -0.971266 3.650127 19 6 0 5.467333 -0.753824 3.403839 20 6 0 6.087764 0.394306 3.882360 21 6 0 5.350067 1.319542 4.618060 22 6 0 4.003337 1.095266 4.872121 23 1 0 3.436120 1.810774 5.456977 24 1 0 5.828200 2.214646 4.998255 25 1 0 7.140357 0.565816 3.691030 26 1 0 6.036548 -1.487086 2.844422 27 1 0 3.638073 -1.876490 3.289757 28 1 0 -0.011535 -0.644689 3.917270 29 1 0 1.347995 -1.385277 1.740317 30 1 0 2.249982 0.086348 1.960704 31 8 0 -0.824412 0.742956 1.925973 32 1 0 -0.371675 1.093441 -0.527480 33 1 0 1.380760 1.167924 -0.202259 34 1 0 0.633937 -0.379449 -0.572385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515067 0.000000 3 C 2.580529 1.528473 0.000000 4 C 3.904724 2.531532 1.496859 0.000000 5 C 5.000258 3.716901 2.540983 1.341989 0.000000 6 C 6.271523 4.870836 3.889675 2.462332 1.487181 7 C 6.519999 5.033242 4.429463 2.978538 2.519689 8 C 7.869593 6.372756 5.805303 4.339296 3.796216 9 C 8.867426 7.391662 6.604610 5.118622 4.300705 10 C 8.696140 7.290126 6.264215 4.841977 3.790039 11 C 7.495715 6.152577 5.014839 3.671449 2.508642 12 H 7.634708 6.410467 5.109069 3.956544 2.712552 13 H 9.625787 8.254146 7.142910 5.768514 4.651062 14 H 9.898884 8.412131 7.669171 6.178897 5.384119 15 H 8.259891 6.765513 6.415057 5.005584 4.660119 16 H 5.822561 4.332954 4.034449 2.733022 2.731426 17 C 5.342052 4.361105 3.038703 2.481258 1.491352 18 C 5.432787 4.706255 3.239769 3.133521 2.519163 19 C 6.229741 5.744772 4.371053 4.460922 3.799036 20 C 6.870902 6.390312 5.151195 5.140433 4.297855 21 C 6.807115 6.148273 5.032388 4.775266 3.788074 22 C 6.096663 5.201165 4.096794 3.573570 2.507470 23 H 6.391937 5.387237 4.487015 3.769663 2.702315 24 H 7.554480 6.933206 5.939554 5.659281 4.651016 25 H 7.657366 7.312676 6.118120 6.201977 5.381346 26 H 6.613682 6.290400 4.921719 5.181710 4.664839 27 H 5.229039 4.514403 2.998690 2.997516 2.723172 28 H 4.197223 2.712770 2.181971 1.083989 2.089009 29 H 2.810406 2.114736 1.100535 2.152622 3.162662 30 H 2.744184 2.143701 1.093124 2.161224 2.728034 31 O 2.383768 1.210157 2.405004 2.800770 3.985491 32 H 1.088192 2.144799 3.503035 4.673810 5.813947 33 H 1.093634 2.154279 2.845546 4.200914 5.081960 34 H 1.093803 2.154676 2.832309 4.246160 5.371777 6 7 8 9 10 6 C 0.000000 7 C 1.401576 0.000000 8 C 2.428381 1.388880 0.000000 9 C 2.813731 2.412719 1.392128 0.000000 10 C 2.428978 2.775394 2.402102 1.391056 0.000000 11 C 1.400487 2.401734 2.774223 2.412000 1.389865 12 H 2.152032 3.387370 3.857777 3.389226 2.141607 13 H 3.405516 3.859192 3.387351 2.149826 1.083828 14 H 3.897160 3.395438 2.153217 1.083430 2.151782 15 H 3.404739 2.141750 1.083825 2.151033 3.387261 16 H 2.153225 1.083290 2.140505 3.389483 3.858276 17 C 2.538372 3.773632 4.919360 5.153336 4.332132 18 C 3.651374 4.945261 6.077875 6.211019 5.246097 19 C 4.825676 6.148841 7.215249 7.217782 6.135509 20 C 5.143631 6.410872 7.390591 7.331984 6.255058 21 C 4.422940 5.559845 6.473290 6.459324 5.506613 22 C 3.100923 4.193277 5.176176 5.308420 4.489925 23 H 2.905915 3.723199 4.590791 4.790859 4.175501 24 H 5.112940 6.129175 6.925733 6.861433 5.963026 25 H 6.196515 7.461933 8.400938 8.274661 7.155240 26 H 5.721171 7.057339 8.123256 8.090884 6.964521 27 H 3.879470 5.108590 6.254903 6.435354 5.520880 28 H 2.643545 2.676449 3.946332 4.899093 4.886287 29 H 4.475651 5.095437 6.422088 7.139440 6.723231 30 H 4.191381 4.920980 6.300039 6.990348 6.505307 31 O 4.838088 4.655843 5.894691 7.060033 7.187398 32 H 6.977239 7.041242 8.339212 9.438147 9.399644 33 H 6.426691 6.806003 8.176635 9.101817 8.830530 34 H 6.693244 7.048270 8.398887 9.329621 9.076680 11 12 13 14 15 11 C 0.000000 12 H 1.083600 0.000000 13 H 2.143511 2.457881 0.000000 14 H 3.394766 4.283457 2.481363 0.000000 15 H 3.857907 4.941451 4.287584 2.483548 0.000000 16 H 3.386831 4.288089 4.942034 4.283694 2.455507 17 C 2.965571 2.647165 4.964650 6.206563 5.858824 18 C 3.876333 3.272675 5.728374 7.246967 7.044554 19 C 4.835104 4.051481 6.453864 8.210264 8.207510 20 C 5.057968 4.296635 6.513061 8.275579 8.367849 21 C 4.394047 3.832444 5.845898 7.380314 7.400688 22 C 3.306171 2.990947 5.027001 6.288317 6.087244 23 H 3.193808 3.186209 4.790466 5.723025 5.419973 24 H 5.012996 4.516792 6.232946 7.703971 7.803409 25 H 6.023106 5.205510 7.313913 9.179476 9.381414 26 H 5.684239 4.838044 7.214933 9.071149 9.124463 27 H 4.177139 3.638817 6.024321 7.469253 7.193686 28 H 3.932120 4.436721 5.878881 5.897321 4.446896 29 H 5.469571 5.458899 7.538586 8.192227 7.057555 30 H 5.179731 5.108550 7.313618 8.070826 6.985305 31 O 6.210926 6.662012 8.216508 8.015525 6.110477 32 H 8.268689 8.501467 10.373183 10.433502 8.604297 33 H 7.577637 7.620751 9.717295 10.151848 8.634915 34 H 7.842824 7.895726 9.962706 10.369870 8.840114 16 17 18 19 20 16 H 0.000000 17 C 4.085621 0.000000 18 C 5.248688 1.397275 0.000000 19 C 6.491613 2.426203 1.392230 0.000000 20 C 6.785730 2.806563 2.410974 1.390007 0.000000 21 C 5.936930 2.425265 2.776961 2.405604 1.393381 22 C 4.550235 1.400496 2.403365 2.778177 2.411598 23 H 4.066784 2.149525 3.385934 3.862430 3.393673 24 H 6.510317 3.403999 3.860637 3.388835 2.150868 25 H 7.847950 3.890063 3.394197 2.150102 1.083501 26 H 7.391813 3.403820 2.147044 1.083802 2.149320 27 H 5.361827 2.146805 1.084531 2.149322 3.392445 28 H 2.222985 3.456093 4.147474 5.503954 6.187259 29 H 4.779627 3.578520 3.387019 4.487202 5.497333 30 H 4.629358 2.664869 2.729256 3.624896 4.303041 31 O 3.773975 4.915433 5.504848 6.634040 7.192161 32 H 6.224707 6.269819 6.468422 7.277476 7.852377 33 H 6.183693 5.136983 5.185550 5.779025 6.280006 34 H 6.426572 5.662648 5.503966 6.269946 7.084326 21 22 23 24 25 21 C 0.000000 22 C 1.388715 0.000000 23 H 2.146691 1.084317 0.000000 24 H 1.083684 2.144539 2.468923 0.000000 25 H 2.152353 3.393551 4.288340 2.479765 0.000000 26 H 3.390311 3.861872 4.946065 4.287800 2.479828 27 H 3.861338 3.386536 4.281769 4.944999 4.288575 28 H 5.752919 4.478658 4.504034 6.591420 7.257139 29 H 5.622635 4.797095 5.328093 6.606500 6.415878 30 H 4.265305 3.545210 4.074861 5.153640 5.209576 31 O 6.760471 5.666662 5.635633 7.474090 8.159923 32 H 7.698443 6.949562 7.129347 8.380292 8.631618 33 H 6.246107 5.712488 6.055139 6.922477 6.978051 34 H 7.215896 6.570409 7.000179 8.046224 7.836053 26 27 28 29 30 26 H 0.000000 27 H 2.470353 0.000000 28 H 6.199996 3.902659 0.000000 29 H 4.817877 2.808293 2.671314 0.000000 30 H 4.194608 2.746982 3.078478 1.740067 0.000000 31 O 7.272511 5.351184 2.559608 3.046834 3.143921 32 H 7.687273 6.282504 4.786084 3.774150 3.752117 33 H 6.165039 5.153455 4.711111 3.208350 2.569779 34 H 6.487653 5.116845 4.543565 2.621099 3.040577 31 32 33 34 31 O 0.000000 32 H 2.519373 0.000000 33 H 3.093986 1.783912 0.000000 34 H 3.102960 1.784005 1.757584 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.628365 -1.594714 0.212560 2 6 0 -3.145877 -1.884769 0.096266 3 6 0 -2.302163 -0.799529 -0.572036 4 6 0 -0.832388 -1.081720 -0.545240 5 6 0 0.151596 -0.210168 -0.274858 6 6 0 1.562786 -0.664079 -0.155627 7 6 0 1.881453 -1.937994 0.334276 8 6 0 3.200953 -2.364456 0.411961 9 6 0 4.236514 -1.524396 0.012043 10 6 0 3.936924 -0.250428 -0.459433 11 6 0 2.616542 0.176973 -0.534564 12 1 0 2.399202 1.173061 -0.901664 13 1 0 4.733809 0.416092 -0.768313 14 1 0 5.266181 -1.854948 0.077926 15 1 0 3.420972 -3.352265 0.799907 16 1 0 1.089229 -2.592347 0.677382 17 6 0 -0.110387 1.242516 -0.062245 18 6 0 -0.761177 2.013420 -1.028971 19 6 0 -1.005428 3.367557 -0.816938 20 6 0 -0.603364 3.971641 0.368620 21 6 0 0.054140 3.216272 1.337443 22 6 0 0.306715 1.868270 1.119215 23 1 0 0.831100 1.287175 1.869610 24 1 0 0.374639 3.681566 2.262188 25 1 0 -0.793278 5.025165 0.535936 26 1 0 -1.503133 3.950466 -1.583185 27 1 0 -1.061150 1.549732 -1.962361 28 1 0 -0.570494 -2.118389 -0.723455 29 1 0 -2.670858 -0.723700 -1.606198 30 1 0 -2.546062 0.162543 -0.113942 31 8 0 -2.667013 -2.916670 0.509002 32 1 0 -5.133467 -2.434402 0.685803 33 1 0 -4.792367 -0.687153 0.800329 34 1 0 -5.059062 -1.415608 -0.776797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4446767 0.3296836 0.2053962 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1180.5048863778 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.00D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 6.91D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001389 0.000253 -0.002490 Ang= -0.33 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) = -732.869792419 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.000064321 -0.000551405 0.000073451 2 6 -0.000146139 0.001444571 0.000479263 3 6 -0.000149244 -0.001209945 -0.000114037 4 6 -0.000699125 0.000150967 -0.000251500 5 6 0.000541172 0.001006745 -0.000453734 6 6 -0.000515713 -0.000395342 0.000353038 7 6 -0.000395583 0.000033224 0.000091717 8 6 0.000097758 0.000036262 0.000203604 9 6 0.000139423 -0.000003694 -0.000393803 10 6 -0.000045278 0.000191500 0.000135631 11 6 0.000080612 -0.000935850 0.000670958 12 1 -0.000568363 -0.000035346 0.000153434 13 1 -0.000055828 -0.000043439 0.000038733 14 1 -0.000087343 -0.000007119 0.000018823 15 1 0.000035292 -0.000014615 0.000125136 16 1 0.000217817 -0.000080962 -0.000007054 17 6 -0.000186082 0.000726609 0.000355892 18 6 0.000455603 -0.000342973 -0.000193992 19 6 -0.000193108 -0.000170597 0.000090752 20 6 -0.000046426 0.000409006 0.000183522 21 6 0.000407588 -0.000454295 -0.000275182 22 6 0.000067074 0.000102549 -0.000302200 23 1 0.000417302 -0.000118210 -0.000485013 24 1 -0.000036151 0.000063700 -0.000015927 25 1 0.000024724 -0.000030275 -0.000011118 26 1 0.000064850 0.000062333 -0.000050586 27 1 0.000458341 0.000503336 0.000132557 28 1 0.000218526 0.000124674 -0.000009041 29 1 -0.000211797 0.000111221 -0.000324000 30 1 -0.000130664 0.000000083 -0.000012062 31 8 0.000287191 -0.000596737 -0.000284017 32 1 -0.000028366 -0.000037570 -0.000018876 33 1 -0.000068446 0.000059253 0.000167485 34 1 0.000114704 0.000002342 -0.000071853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444571 RMS 0.000351837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366454 RMS 0.000426239 Search for a local minimum. Step number 11 out of a maximum of 180 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 9 10 11 DE= -4.29D-04 DEPred=-4.55D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 3.1350D+00 5.8461D-01 Trust test= 9.43D-01 RLast= 1.95D-01 DXMaxT set to 1.86D+00 ITU= 1 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00327 0.00533 0.00579 0.01378 Eigenvalues --- 0.01528 0.01547 0.01882 0.01977 0.02021 Eigenvalues --- 0.02074 0.02091 0.02118 0.02151 0.02177 Eigenvalues --- 0.02233 0.02242 0.02250 0.02255 0.02264 Eigenvalues --- 0.02265 0.02278 0.02289 0.02421 0.02742 Eigenvalues --- 0.02831 0.03892 0.04748 0.06278 0.07290 Eigenvalues --- 0.07345 0.10190 0.13024 0.14151 0.15837 Eigenvalues --- 0.15948 0.15993 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16040 Eigenvalues --- 0.16052 0.16398 0.20748 0.21916 0.21982 Eigenvalues --- 0.22003 0.22009 0.22061 0.23007 0.23622 Eigenvalues --- 0.24816 0.24915 0.24995 0.25207 0.27651 Eigenvalues --- 0.28920 0.29688 0.31025 0.32387 0.33987 Eigenvalues --- 0.34036 0.34293 0.34470 0.35042 0.35181 Eigenvalues --- 0.35509 0.35515 0.35525 0.35534 0.35615 Eigenvalues --- 0.35617 0.36318 0.36696 0.37163 0.37451 Eigenvalues --- 0.40039 0.40565 0.41270 0.41929 0.44212 Eigenvalues --- 0.44961 0.46478 0.46596 0.47352 0.47453 Eigenvalues --- 0.47784 0.48111 0.50778 0.55872 0.59327 Eigenvalues --- 1.00143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-1.50872946D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94358 0.05642 Iteration 1 RMS(Cart)= 0.01838749 RMS(Int)= 0.00010313 Iteration 2 RMS(Cart)= 0.00030559 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86306 -0.00023 -0.00003 -0.00053 -0.00055 2.86251 R2 2.05638 0.00001 -0.00001 0.00008 0.00007 2.05646 R3 2.06667 -0.00005 0.00001 -0.00007 -0.00006 2.06661 R4 2.06699 0.00005 -0.00000 0.00006 0.00006 2.06704 R5 2.88840 -0.00009 -0.00007 0.00052 0.00045 2.88885 R6 2.28686 -0.00056 0.00008 -0.00075 -0.00067 2.28620 R7 2.82865 -0.00001 0.00017 -0.00095 -0.00078 2.82787 R8 2.07971 0.00002 0.00017 -0.00013 0.00004 2.07975 R9 2.06571 -0.00011 -0.00014 -0.00038 -0.00052 2.06518 R10 2.53599 0.00092 0.00006 0.00101 0.00107 2.53706 R11 2.04844 -0.00023 -0.00010 -0.00035 -0.00045 2.04799 R12 2.81036 0.00163 0.00008 0.00344 0.00352 2.81388 R13 2.81825 0.00161 0.00029 0.00215 0.00244 2.82069 R14 2.64859 0.00026 0.00016 0.00083 0.00099 2.64959 R15 2.64654 0.00073 -0.00013 0.00099 0.00086 2.64740 R16 2.62460 0.00007 -0.00007 -0.00008 -0.00015 2.62445 R17 2.04712 -0.00016 -0.00004 -0.00037 -0.00040 2.04672 R18 2.63074 -0.00033 0.00009 -0.00038 -0.00029 2.63045 R19 2.04813 -0.00001 -0.00000 0.00001 0.00001 2.04814 R20 2.62872 -0.00027 -0.00005 -0.00066 -0.00071 2.62800 R21 2.04739 0.00004 -0.00001 0.00010 0.00009 2.04747 R22 2.62646 0.00003 0.00006 0.00022 0.00028 2.62674 R23 2.04814 0.00001 0.00000 0.00000 0.00000 2.04814 R24 2.04771 -0.00054 0.00013 -0.00144 -0.00132 2.04639 R25 2.64047 0.00067 -0.00011 0.00147 0.00136 2.64183 R26 2.64655 0.00021 -0.00008 -0.00086 -0.00094 2.64562 R27 2.63093 -0.00005 0.00011 -0.00042 -0.00031 2.63062 R28 2.04947 -0.00067 -0.00001 -0.00123 -0.00124 2.04822 R29 2.62673 -0.00017 0.00002 -0.00003 -0.00001 2.62672 R30 2.04809 0.00002 -0.00001 0.00009 0.00008 2.04817 R31 2.63311 -0.00062 0.00004 -0.00107 -0.00103 2.63208 R32 2.04752 0.00002 -0.00001 0.00007 0.00006 2.04758 R33 2.62429 0.00026 0.00005 0.00048 0.00053 2.62482 R34 2.04787 0.00003 0.00001 -0.00000 0.00001 2.04787 R35 2.04906 -0.00056 0.00017 -0.00115 -0.00098 2.04808 A1 1.91754 0.00003 -0.00006 0.00044 0.00038 1.91792 A2 1.92502 -0.00028 0.00006 -0.00144 -0.00138 1.92364 A3 1.92539 0.00017 -0.00002 0.00058 0.00056 1.92595 A4 1.91454 0.00006 0.00001 -0.00011 -0.00010 1.91444 A5 1.91447 -0.00002 0.00002 0.00043 0.00045 1.91491 A6 1.86627 0.00004 -0.00001 0.00009 0.00009 1.86635 A7 2.02390 -0.00044 0.00000 -0.00148 -0.00148 2.02242 A8 2.12265 0.00029 -0.00008 0.00125 0.00117 2.12382 A9 2.13664 0.00015 0.00001 0.00022 0.00023 2.13686 A10 1.98267 -0.00027 -0.00022 -0.00086 -0.00108 1.98159 A11 1.84924 -0.00025 0.00001 -0.00326 -0.00325 1.84599 A12 1.89494 0.00008 0.00008 0.00075 0.00083 1.89577 A13 1.93774 0.00043 0.00005 0.00067 0.00072 1.93846 A14 1.95789 0.00003 0.00003 0.00104 0.00107 1.95896 A15 1.83217 -0.00000 0.00006 0.00164 0.00170 1.83387 A16 2.21571 0.00115 0.00069 0.00184 0.00254 2.21825 A17 1.99828 -0.00052 -0.00063 -0.00030 -0.00093 1.99735 A18 2.06812 -0.00063 -0.00002 -0.00141 -0.00143 2.06669 A19 2.11028 -0.00237 0.00022 -0.00258 -0.00235 2.10793 A20 2.13238 0.00044 -0.00052 0.00230 0.00180 2.13418 A21 2.04044 0.00193 0.00025 0.00037 0.00063 2.04107 A22 2.11903 -0.00069 0.00009 -0.00061 -0.00053 2.11851 A23 2.10480 0.00117 0.00035 0.00087 0.00122 2.10603 A24 2.05935 -0.00048 -0.00044 -0.00026 -0.00070 2.05865 A25 2.11139 0.00018 0.00024 -0.00009 0.00016 2.11155 A26 2.08686 -0.00026 0.00046 -0.00152 -0.00105 2.08580 A27 2.08471 0.00008 -0.00071 0.00158 0.00087 2.08558 A28 2.10059 0.00004 0.00010 -0.00013 -0.00003 2.10056 A29 2.08603 0.00011 -0.00018 0.00094 0.00076 2.08679 A30 2.09647 -0.00015 0.00007 -0.00078 -0.00071 2.09576 A31 2.08266 0.00016 -0.00028 0.00083 0.00055 2.08321 A32 2.10062 -0.00015 0.00022 -0.00115 -0.00093 2.09969 A33 2.09984 -0.00001 0.00006 0.00031 0.00037 2.10022 A34 2.09966 -0.00000 0.00009 -0.00032 -0.00023 2.09943 A35 2.09607 -0.00006 -0.00001 0.00025 0.00024 2.09631 A36 2.08745 0.00006 -0.00008 0.00007 -0.00001 2.08745 A37 2.11239 0.00011 0.00030 -0.00001 0.00029 2.11268 A38 2.08609 -0.00000 0.00034 -0.00035 -0.00001 2.08608 A39 2.08465 -0.00011 -0.00064 0.00038 -0.00026 2.08439 A40 2.11835 0.00008 -0.00008 0.00028 0.00021 2.11855 A41 2.09806 0.00094 0.00021 0.00097 0.00118 2.09925 A42 2.06674 -0.00102 -0.00014 -0.00126 -0.00140 2.06534 A43 2.10943 0.00048 0.00008 0.00078 0.00086 2.11029 A44 2.08103 -0.00004 -0.00010 0.00032 0.00022 2.08125 A45 2.09254 -0.00044 0.00003 -0.00108 -0.00105 2.09150 A46 2.09653 0.00011 0.00003 -0.00008 -0.00005 2.09649 A47 2.08980 0.00003 -0.00006 0.00052 0.00047 2.09026 A48 2.09683 -0.00014 0.00003 -0.00043 -0.00041 2.09642 A49 2.08740 -0.00022 -0.00010 -0.00049 -0.00058 2.08682 A50 2.09853 0.00008 0.00013 -0.00017 -0.00004 2.09849 A51 2.09723 0.00014 -0.00003 0.00065 0.00062 2.09785 A52 2.09761 0.00024 -0.00004 0.00073 0.00068 2.09829 A53 2.09453 -0.00008 -0.00003 0.00025 0.00022 2.09476 A54 2.09103 -0.00017 0.00007 -0.00098 -0.00090 2.09013 A55 2.10843 0.00041 0.00017 0.00034 0.00051 2.10894 A56 2.08104 0.00003 0.00016 0.00039 0.00055 2.08159 A57 2.09371 -0.00044 -0.00033 -0.00072 -0.00106 2.09265 D1 3.12564 -0.00017 0.00192 -0.02156 -0.01964 3.10599 D2 -0.01465 0.00014 -0.00092 -0.00662 -0.00754 -0.02219 D3 -1.04494 -0.00025 0.00194 -0.02234 -0.02041 -1.06534 D4 2.09796 0.00006 -0.00091 -0.00740 -0.00831 2.08966 D5 1.01287 -0.00028 0.00195 -0.02276 -0.02081 0.99207 D6 -2.12741 0.00004 -0.00089 -0.00781 -0.00871 -2.13612 D7 3.04755 0.00000 -0.00074 -0.02404 -0.02478 3.02277 D8 -1.10379 0.00019 -0.00080 -0.02599 -0.02679 -1.13058 D9 0.85634 0.00011 -0.00068 -0.02535 -0.02603 0.83031 D10 -0.09536 -0.00031 0.00213 -0.03911 -0.03698 -0.13234 D11 2.03648 -0.00012 0.00207 -0.04107 -0.03899 1.99749 D12 -2.28657 -0.00021 0.00219 -0.04042 -0.03823 -2.32481 D13 -2.39417 -0.00009 0.00121 0.02012 0.02133 -2.37284 D14 0.69639 0.00004 0.00260 0.02327 0.02587 0.72226 D15 1.80699 0.00012 0.00131 0.02443 0.02574 1.83273 D16 -1.38562 0.00024 0.00269 0.02758 0.03028 -1.35535 D17 -0.23690 -0.00018 0.00118 0.02127 0.02245 -0.21445 D18 2.85367 -0.00005 0.00256 0.02442 0.02699 2.88066 D19 3.03711 0.00048 0.00277 0.00984 0.01261 3.04971 D20 -0.08969 0.00014 -0.00105 0.00322 0.00217 -0.08751 D21 -0.05165 0.00034 0.00134 0.00654 0.00789 -0.04376 D22 3.10474 0.00000 -0.00247 -0.00007 -0.00254 3.10220 D23 -0.55871 -0.00066 -0.00182 -0.02478 -0.02658 -0.58529 D24 2.58165 -0.00093 -0.00123 -0.02681 -0.02803 2.55362 D25 2.56884 -0.00035 0.00182 -0.01848 -0.01668 2.55216 D26 -0.57399 -0.00062 0.00241 -0.02052 -0.01812 -0.59211 D27 -0.98453 -0.00025 0.00137 -0.00013 0.00125 -0.98328 D28 2.16675 -0.00040 0.00236 -0.00009 0.00229 2.16904 D29 2.17130 -0.00054 -0.00230 -0.00647 -0.00878 2.16252 D30 -0.96061 -0.00069 -0.00131 -0.00642 -0.00774 -0.96835 D31 3.11458 -0.00006 0.00105 -0.00039 0.00066 3.11525 D32 -0.05003 -0.00014 0.00077 -0.00144 -0.00066 -0.05069 D33 -0.02581 0.00020 0.00047 0.00160 0.00207 -0.02374 D34 3.09276 0.00012 0.00020 0.00054 0.00075 3.09351 D35 -3.11234 0.00008 -0.00120 0.00094 -0.00025 -3.11260 D36 0.01830 0.00002 -0.00174 0.00334 0.00160 0.01990 D37 0.02806 -0.00019 -0.00063 -0.00102 -0.00165 0.02640 D38 -3.12449 -0.00024 -0.00117 0.00137 0.00020 -3.12428 D39 0.00909 -0.00010 0.00002 -0.00191 -0.00189 0.00720 D40 3.13556 -0.00007 -0.00022 -0.00006 -0.00028 3.13528 D41 -3.10951 -0.00002 0.00027 -0.00082 -0.00054 -3.11005 D42 0.01697 0.00002 0.00003 0.00103 0.00106 0.01803 D43 0.00612 -0.00001 -0.00036 0.00160 0.00123 0.00735 D44 3.13549 0.00005 -0.00001 0.00075 0.00074 3.13624 D45 -3.12027 -0.00005 -0.00011 -0.00028 -0.00039 -3.12066 D46 0.00911 0.00002 0.00024 -0.00112 -0.00088 0.00823 D47 -0.00390 0.00003 0.00021 -0.00103 -0.00082 -0.00471 D48 3.13501 0.00010 0.00026 -0.00008 0.00018 3.13519 D49 -3.13328 -0.00003 -0.00015 -0.00017 -0.00032 -3.13360 D50 0.00563 0.00004 -0.00010 0.00078 0.00068 0.00630 D51 -0.01360 0.00007 0.00029 0.00076 0.00105 -0.01255 D52 3.13894 0.00012 0.00082 -0.00163 -0.00081 3.13813 D53 3.13067 -0.00001 0.00024 -0.00018 0.00006 3.13073 D54 0.00002 0.00005 0.00077 -0.00257 -0.00180 -0.00178 D55 3.13672 -0.00006 0.00074 0.00079 0.00153 3.13826 D56 -0.02487 -0.00008 0.00154 0.00126 0.00281 -0.02207 D57 -0.01439 0.00010 -0.00023 0.00076 0.00053 -0.01386 D58 3.10720 0.00008 0.00057 0.00123 0.00180 3.10900 D59 -3.12714 0.00007 -0.00082 -0.00112 -0.00193 -3.12907 D60 0.01238 -0.00005 -0.00143 0.00083 -0.00060 0.01178 D61 0.02385 -0.00009 0.00015 -0.00108 -0.00093 0.02292 D62 -3.11981 -0.00020 -0.00047 0.00086 0.00040 -3.11941 D63 -0.00174 -0.00005 0.00027 -0.00048 -0.00021 -0.00196 D64 3.13130 0.00000 0.00032 0.00107 0.00138 3.13269 D65 -3.12320 -0.00004 -0.00053 -0.00098 -0.00151 -3.12471 D66 0.00985 0.00002 -0.00049 0.00057 0.00009 0.00994 D67 0.00877 -0.00001 -0.00022 0.00051 0.00029 0.00906 D68 -3.14066 0.00003 0.00009 -0.00071 -0.00062 -3.14128 D69 -3.12424 -0.00006 -0.00026 -0.00105 -0.00132 -3.12556 D70 0.00951 -0.00002 0.00004 -0.00227 -0.00223 0.00728 D71 0.00063 0.00002 0.00013 -0.00082 -0.00069 -0.00006 D72 3.13660 0.00008 0.00018 -0.00012 0.00007 3.13667 D73 -3.13313 -0.00002 -0.00017 0.00040 0.00023 -3.13290 D74 0.00284 0.00004 -0.00012 0.00111 0.00099 0.00382 D75 -0.01722 0.00002 -0.00010 0.00111 0.00100 -0.01622 D76 3.12646 0.00013 0.00051 -0.00085 -0.00034 3.12612 D77 3.12998 -0.00004 -0.00015 0.00039 0.00024 3.13023 D78 -0.00952 0.00007 0.00046 -0.00156 -0.00110 -0.01062 Item Value Threshold Converged? Maximum Force 0.002366 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.081724 0.001800 NO RMS Displacement 0.018437 0.001200 NO Predicted change in Energy=-7.652952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482789 0.585394 -0.062235 2 6 0 0.197985 0.351006 1.406945 3 6 0 1.277972 -0.401745 2.184088 4 6 0 1.020760 -0.463779 3.656957 5 6 0 1.908769 -0.261244 4.643302 6 6 0 1.474660 -0.243459 6.067548 7 6 0 0.216147 0.248943 6.441146 8 6 0 -0.192592 0.233021 7.768340 9 6 0 0.649103 -0.267476 8.757606 10 6 0 1.907403 -0.743604 8.405505 11 6 0 2.317751 -0.724799 7.077576 12 1 0 3.301745 -1.096037 6.819472 13 1 0 2.574921 -1.130484 9.166707 14 1 0 0.331362 -0.274946 9.793418 15 1 0 -1.168011 0.624951 8.032222 16 1 0 -0.437995 0.668454 5.686719 17 6 0 3.360460 -0.039728 4.375879 18 6 0 4.117243 -0.966440 3.652777 19 6 0 5.469679 -0.747990 3.405712 20 6 0 6.087574 0.404489 3.876990 21 6 0 5.347381 1.332052 4.606190 22 6 0 4.000585 1.107053 4.860786 23 1 0 3.433085 1.825321 5.441005 24 1 0 5.822768 2.230871 4.981038 25 1 0 7.140086 0.576541 3.685511 26 1 0 6.040679 -1.482831 2.850122 27 1 0 3.643787 -1.874087 3.296691 28 1 0 -0.011996 -0.654990 3.924112 29 1 0 1.313400 -1.410672 1.745869 30 1 0 2.248859 0.043102 1.952120 31 8 0 -0.829754 0.726793 1.922851 32 1 0 -0.360018 1.094002 -0.526173 33 1 0 1.387438 1.188416 -0.180303 34 1 0 0.665246 -0.365695 -0.570771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514774 0.000000 3 C 2.579288 1.528711 0.000000 4 C 3.901610 2.530492 1.496446 0.000000 5 C 4.989217 3.711555 2.542711 1.342556 0.000000 6 C 6.264587 4.868728 3.891659 2.462827 1.489042 7 C 6.517535 5.035268 4.435472 2.984474 2.521409 8 C 7.867542 6.374466 5.809420 4.342951 3.798142 9 C 8.862541 7.390416 6.604896 5.117938 4.302824 10 C 8.688980 7.286983 6.262514 4.838714 3.793000 11 C 7.487362 6.148725 5.013156 3.667554 2.511541 12 H 7.624409 6.404897 5.105339 3.950208 2.715323 13 H 9.617413 8.249761 7.139336 5.763442 4.654088 14 H 9.894291 8.410858 7.669032 6.177951 5.386288 15 H 8.261171 6.770177 6.421652 5.011886 4.662263 16 H 5.822819 4.338400 4.044539 2.744058 2.731366 17 C 5.326220 4.355283 3.044956 2.484122 1.492646 18 C 5.423906 4.705317 3.246134 3.137019 2.521070 19 C 6.218813 5.744007 4.379801 4.465062 3.801135 20 C 6.853016 6.386802 5.162190 5.145377 4.300331 21 C 6.783505 6.141165 5.043087 4.779718 3.789990 22 C 6.073150 5.192340 4.105339 3.577161 2.509031 23 H 6.366106 5.377092 4.495758 3.773873 2.704371 24 H 7.527122 6.924321 5.950527 5.663357 4.652321 25 H 7.639717 7.309959 6.129902 6.207192 5.383858 26 H 6.606778 6.291486 4.929070 5.185464 4.666953 27 H 5.227173 4.516163 3.000459 2.999838 2.724868 28 H 4.204085 2.718870 2.180788 1.083752 2.088446 29 H 2.818410 2.112470 1.100556 2.152789 3.173446 30 H 2.733260 2.144319 1.092849 2.161393 2.729605 31 O 2.383974 1.209803 2.405068 2.801605 3.984542 32 H 1.088230 2.144844 3.502254 4.672452 5.805821 33 H 1.093602 2.153000 2.851480 4.193896 5.063641 34 H 1.093833 2.154844 2.822406 4.243783 5.361325 6 7 8 9 10 6 C 0.000000 7 C 1.402102 0.000000 8 C 2.428879 1.388800 0.000000 9 C 2.813988 2.412494 1.391975 0.000000 10 C 2.429702 2.775644 2.402031 1.390680 0.000000 11 C 1.400944 2.402073 2.774237 2.411645 1.390012 12 H 2.151863 3.387184 3.857089 3.388125 2.141005 13 H 3.406197 3.859446 3.387286 2.149633 1.083830 14 H 3.897464 3.394917 2.152556 1.083476 2.151708 15 H 3.405553 2.142149 1.083829 2.150467 3.386806 16 H 2.152875 1.083075 2.140788 3.389409 3.858315 17 C 2.541553 3.772978 4.920098 5.157796 4.341049 18 C 3.651994 4.946787 6.078753 6.210943 5.246091 19 C 4.827017 6.148766 7.214999 7.218837 6.139036 20 C 5.147558 6.408802 7.390026 7.338182 6.268923 21 C 4.428969 5.556055 6.472894 6.470437 5.529610 22 C 3.108128 4.189972 5.176924 5.320430 4.513467 23 H 2.916819 3.719400 4.593195 4.809386 4.208959 24 H 5.119458 6.123246 6.924233 6.875391 5.992041 25 H 6.200286 7.459341 8.399742 8.280783 7.169526 26 H 5.721574 7.058305 8.123219 8.089781 6.963671 27 H 3.878364 5.113078 6.257263 6.432023 5.512984 28 H 2.640800 2.684139 3.949591 4.893861 4.875943 29 H 4.479431 5.099403 6.421829 7.135309 6.719268 30 H 4.197410 4.932103 6.310718 6.997879 6.510121 31 O 4.840478 4.662321 5.900807 7.063247 7.188804 32 H 6.973665 7.041990 8.340759 9.437187 9.396428 33 H 6.410422 6.789559 8.160282 9.085756 8.815847 34 H 6.688600 7.053116 8.404470 9.328908 9.069691 11 12 13 14 15 11 C 0.000000 12 H 1.082904 0.000000 13 H 2.143639 2.457433 0.000000 14 H 3.394687 4.282723 2.481586 0.000000 15 H 3.857941 4.940778 4.286975 2.481883 0.000000 16 H 3.386705 4.287449 4.942081 4.283327 2.456868 17 C 2.975858 2.662778 4.975828 6.211319 5.858131 18 C 3.876314 3.272581 5.727922 7.246966 7.045990 19 C 4.839191 4.058920 6.458714 8.211507 8.206613 20 C 5.072535 4.320952 6.532686 8.282495 8.364094 21 C 4.417810 3.870253 5.877834 7.392578 7.395135 22 C 3.331932 3.029594 5.057673 6.301110 6.083159 23 H 3.228846 3.232917 4.832607 5.742412 5.415291 24 H 5.041487 4.561108 6.274316 7.719692 7.794850 25 H 6.037757 5.229923 7.334724 9.186418 9.376605 26 H 5.683853 4.838090 7.213521 9.069986 9.124809 27 H 4.168252 3.623856 6.012695 7.465712 7.198878 28 H 3.921342 4.422500 5.865410 5.891610 4.455467 29 H 5.468660 5.458383 7.532515 8.186410 7.058286 30 H 5.183118 5.108553 7.316685 8.078607 6.998656 31 O 6.211690 6.660998 8.216736 8.018572 6.119576 32 H 8.264108 8.494897 10.368902 10.432928 8.609239 33 H 7.563245 7.607899 9.703299 10.135671 8.619361 34 H 7.833067 7.880369 9.952399 10.369962 8.851763 16 17 18 19 20 16 H 0.000000 17 C 4.080207 0.000000 18 C 5.249761 1.397996 0.000000 19 C 6.489216 2.427275 1.392065 0.000000 20 C 6.777009 2.807734 2.410793 1.390002 0.000000 21 C 5.922709 2.425424 2.775843 2.404719 1.392835 22 C 4.536026 1.400001 2.402555 2.777887 2.411840 23 H 4.047713 2.148994 3.385227 3.861613 3.392818 24 H 6.491247 3.403645 3.859520 3.388205 2.150515 25 H 7.838405 3.891268 3.394031 2.150100 1.083535 26 H 7.392398 3.405005 2.147213 1.083842 2.149101 27 H 5.370074 2.147043 1.083873 2.147990 3.391276 28 H 2.244942 3.457759 4.149847 5.506918 6.191080 29 H 4.787531 3.603732 3.419820 4.524254 5.534367 30 H 4.643003 2.667793 2.720711 3.621110 4.309461 31 O 3.784651 4.915566 5.507492 6.637523 7.195274 32 H 6.227937 6.257588 6.461804 7.268976 7.838029 33 H 6.166402 5.114679 5.175687 5.768349 6.258389 34 H 6.437607 5.642674 5.487762 6.248291 7.055310 21 22 23 24 25 21 C 0.000000 22 C 1.388993 0.000000 23 H 2.145870 1.083798 0.000000 24 H 1.083688 2.144242 2.467108 0.000000 25 H 2.152264 3.393992 4.287548 2.480026 0.000000 26 H 3.389396 3.861639 4.945310 4.287175 2.479432 27 H 3.859578 3.385394 4.281132 4.943244 4.287291 28 H 5.756430 4.481402 4.507936 6.594676 7.261258 29 H 5.654818 4.823132 5.349648 6.637887 6.454571 30 H 4.278588 3.558212 4.092800 5.170445 5.216637 31 O 6.761926 5.666413 5.635243 7.474678 8.163817 32 H 7.679337 6.930682 7.108422 8.357552 8.617285 33 H 6.213879 5.678708 6.015764 6.884642 6.957863 34 H 7.183708 6.541810 6.971580 8.010292 7.805594 26 27 28 29 30 26 H 0.000000 27 H 2.469332 0.000000 28 H 6.202713 3.904433 0.000000 29 H 4.855074 2.837341 2.659412 0.000000 30 H 4.184827 2.725676 3.080186 1.740999 0.000000 31 O 7.276340 5.353931 2.565755 3.032027 3.153752 32 H 7.681690 6.281265 4.794281 3.773048 3.748675 33 H 6.162117 5.153593 4.711983 3.235873 2.569245 34 H 6.468831 5.109228 4.554813 2.622766 3.006647 31 32 33 34 31 O 0.000000 32 H 2.520558 0.000000 33 H 3.090679 1.783856 0.000000 34 H 3.105915 1.784341 1.757637 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.612097 -1.608215 0.222140 2 6 0 -3.131722 -1.901998 0.092823 3 6 0 -2.294714 -0.822322 -0.593234 4 6 0 -0.822993 -1.089775 -0.550178 5 6 0 0.151987 -0.210428 -0.269785 6 6 0 1.568229 -0.654987 -0.152007 7 6 0 1.896604 -1.919675 0.356544 8 6 0 3.218671 -2.337919 0.433854 9 6 0 4.247313 -1.499870 0.012947 10 6 0 3.939193 -0.235668 -0.477814 11 6 0 2.616195 0.184170 -0.552291 12 1 0 2.392359 1.172646 -0.933725 13 1 0 4.730956 0.429057 -0.803297 14 1 0 5.278772 -1.825065 0.078237 15 1 0 3.446825 -3.318011 0.836410 16 1 0 1.109319 -2.571307 0.715165 17 6 0 -0.121050 1.241544 -0.057133 18 6 0 -0.769829 2.010177 -1.028051 19 6 0 -1.023007 3.362773 -0.817742 20 6 0 -0.632534 3.968959 0.370608 21 6 0 0.022377 3.216865 1.342943 22 6 0 0.283579 1.869901 1.126693 23 1 0 0.806269 1.293072 1.880803 24 1 0 0.334143 3.683067 2.270217 25 1 0 -0.828921 5.021575 0.536376 26 1 0 -1.519906 3.943042 -1.586567 27 1 0 -1.062228 1.545832 -1.962753 28 1 0 -0.549606 -2.123048 -0.729410 29 1 0 -2.658249 -0.776486 -1.631003 30 1 0 -2.551844 0.147014 -0.158963 31 8 0 -2.651395 -2.936123 0.497168 32 1 0 -5.117407 -2.451250 0.689256 33 1 0 -4.767564 -0.707074 0.821923 34 1 0 -5.048973 -1.415262 -0.761922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4442264 0.3294234 0.2055051 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1180.1145823869 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.04D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.27D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000348 0.000380 -0.003064 Ang= 0.36 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) = -732.869906414 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.000049602 -0.000172764 0.000026584 2 6 -0.000442192 -0.000008170 -0.000038774 3 6 0.000209206 -0.000103449 -0.000000424 4 6 -0.000204003 -0.000054726 0.000425418 5 6 0.000577141 0.000229928 -0.000326568 6 6 -0.000539464 -0.000021729 0.000228826 7 6 0.000200835 -0.000018981 -0.000278673 8 6 0.000002727 -0.000119767 0.000247463 9 6 -0.000121083 0.000170006 -0.000149357 10 6 0.000120547 -0.000005852 -0.000154708 11 6 -0.000267193 -0.000366169 0.000306349 12 1 -0.000065118 -0.000192617 -0.000050095 13 1 -0.000046751 -0.000027583 0.000025232 14 1 -0.000022436 -0.000028939 0.000020419 15 1 0.000031613 0.000018775 0.000041999 16 1 0.000057477 -0.000061978 -0.000144243 17 6 -0.000420831 0.000159793 0.000183212 18 6 0.000258252 0.000007722 -0.000050970 19 6 -0.000203102 -0.000087383 -0.000013003 20 6 0.000082555 0.000225204 0.000157153 21 6 0.000204571 -0.000126207 -0.000125003 22 6 0.000257037 0.000039104 -0.000121789 23 1 0.000152761 0.000101229 -0.000292109 24 1 -0.000004510 0.000051824 -0.000007943 25 1 -0.000010119 0.000013365 -0.000017886 26 1 -0.000001540 0.000009729 0.000005054 27 1 0.000200160 0.000113781 0.000068446 28 1 0.000002489 0.000143767 0.000116615 29 1 -0.000188512 0.000031412 -0.000128306 30 1 -0.000025453 -0.000067148 0.000036279 31 8 0.000169013 0.000031432 -0.000039095 32 1 -0.000000371 -0.000015333 -0.000031452 33 1 -0.000039308 0.000107067 0.000072902 34 1 0.000125206 0.000024656 0.000008447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577141 RMS 0.000170294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055946 RMS 0.000268996 Search for a local minimum. Step number 12 out of a maximum of 180 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 9 10 11 12 DE= -1.14D-04 DEPred=-7.65D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 3.1350D+00 3.5945D-01 Trust test= 1.49D+00 RLast= 1.20D-01 DXMaxT set to 1.86D+00 ITU= 1 1 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00304 0.00461 0.00577 0.01350 Eigenvalues --- 0.01511 0.01544 0.01866 0.01976 0.02017 Eigenvalues --- 0.02074 0.02098 0.02115 0.02151 0.02177 Eigenvalues --- 0.02233 0.02242 0.02250 0.02255 0.02264 Eigenvalues --- 0.02267 0.02277 0.02288 0.02436 0.02726 Eigenvalues --- 0.02920 0.03568 0.04844 0.06275 0.07263 Eigenvalues --- 0.07350 0.10170 0.13022 0.14122 0.15685 Eigenvalues --- 0.15952 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16030 0.16046 Eigenvalues --- 0.16049 0.16382 0.20704 0.21873 0.21977 Eigenvalues --- 0.22010 0.22045 0.22089 0.23118 0.23484 Eigenvalues --- 0.24289 0.24948 0.24998 0.25200 0.27436 Eigenvalues --- 0.29047 0.30250 0.31065 0.32401 0.33990 Eigenvalues --- 0.33998 0.34301 0.34477 0.35042 0.35509 Eigenvalues --- 0.35514 0.35522 0.35533 0.35582 0.35616 Eigenvalues --- 0.35669 0.36248 0.36521 0.37160 0.37440 Eigenvalues --- 0.38456 0.40821 0.41158 0.41983 0.43125 Eigenvalues --- 0.44850 0.45816 0.46545 0.46735 0.47417 Eigenvalues --- 0.47481 0.48103 0.48485 0.53051 0.59017 Eigenvalues --- 1.00282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.64787984D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.84149 -1.70199 -0.13950 Iteration 1 RMS(Cart)= 0.04069553 RMS(Int)= 0.00056460 Iteration 2 RMS(Cart)= 0.00091794 RMS(Int)= 0.00002155 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86251 -0.00008 -0.00095 0.00016 -0.00079 2.86172 R2 2.05646 0.00001 0.00016 -0.00002 0.00014 2.05660 R3 2.06661 0.00002 -0.00014 0.00019 0.00006 2.06666 R4 2.06704 -0.00000 0.00011 -0.00010 0.00001 2.06706 R5 2.88885 0.00015 0.00100 0.00148 0.00247 2.89132 R6 2.28620 -0.00015 -0.00143 0.00033 -0.00110 2.28510 R7 2.82787 0.00004 -0.00187 0.00035 -0.00151 2.82636 R8 2.07975 0.00002 -0.00034 0.00065 0.00031 2.08006 R9 2.06518 -0.00006 -0.00062 -0.00033 -0.00095 2.06423 R10 2.53706 -0.00002 0.00182 -0.00259 -0.00077 2.53629 R11 2.04799 0.00000 -0.00057 0.00092 0.00035 2.04834 R12 2.81388 0.00027 0.00628 -0.00550 0.00078 2.81466 R13 2.82069 0.00061 0.00378 -0.00289 0.00089 2.82159 R14 2.64959 -0.00030 0.00142 -0.00218 -0.00075 2.64884 R15 2.64740 0.00010 0.00191 -0.00215 -0.00024 2.64716 R16 2.62445 0.00014 -0.00011 0.00036 0.00025 2.62470 R17 2.04672 0.00004 -0.00065 0.00084 0.00018 2.04690 R18 2.63045 -0.00019 -0.00075 0.00049 -0.00027 2.63018 R19 2.04814 -0.00001 0.00002 -0.00005 -0.00003 2.04811 R20 2.62800 0.00008 -0.00119 0.00104 -0.00015 2.62786 R21 2.04747 0.00003 0.00018 -0.00002 0.00016 2.04763 R22 2.62674 -0.00010 0.00036 -0.00032 0.00004 2.62678 R23 2.04814 -0.00000 0.00001 -0.00004 -0.00003 2.04811 R24 2.04639 0.00002 -0.00274 0.00276 0.00002 2.04642 R25 2.64183 0.00022 0.00277 -0.00128 0.00149 2.64332 R26 2.64562 0.00038 -0.00152 0.00063 -0.00090 2.64472 R27 2.63062 -0.00006 -0.00084 0.00001 -0.00084 2.62979 R28 2.04822 -0.00021 -0.00226 0.00159 -0.00066 2.04756 R29 2.62672 0.00004 -0.00007 0.00094 0.00087 2.62759 R30 2.04817 -0.00001 0.00016 -0.00014 0.00002 2.04819 R31 2.63208 -0.00031 -0.00200 0.00039 -0.00161 2.63046 R32 2.04758 -0.00000 0.00014 -0.00012 0.00001 2.04760 R33 2.62482 0.00014 0.00085 0.00023 0.00108 2.62590 R34 2.04787 0.00004 -0.00001 0.00014 0.00012 2.04799 R35 2.04808 -0.00017 -0.00223 0.00170 -0.00053 2.04755 A1 1.91792 0.00006 0.00085 0.00052 0.00137 1.91929 A2 1.92364 -0.00015 -0.00269 -0.00092 -0.00361 1.92003 A3 1.92595 0.00006 0.00108 0.00053 0.00161 1.92756 A4 1.91444 -0.00001 -0.00021 -0.00069 -0.00090 1.91354 A5 1.91491 0.00001 0.00078 0.00073 0.00150 1.91641 A6 1.86635 0.00002 0.00018 -0.00019 -0.00002 1.86634 A7 2.02242 -0.00020 -0.00273 0.00012 -0.00274 2.01968 A8 2.12382 0.00010 0.00235 -0.00022 0.00200 2.12582 A9 2.13686 0.00009 0.00039 0.00037 0.00063 2.13749 A10 1.98159 -0.00005 -0.00145 0.00085 -0.00062 1.98097 A11 1.84599 -0.00023 -0.00601 -0.00209 -0.00811 1.83788 A12 1.89577 0.00014 0.00132 0.00349 0.00481 1.90058 A13 1.93846 0.00015 0.00119 -0.00370 -0.00254 1.93592 A14 1.95896 -0.00004 0.00189 0.00118 0.00306 1.96202 A15 1.83387 0.00003 0.00297 0.00011 0.00309 1.83696 A16 2.21825 0.00068 0.00296 -0.00076 0.00219 2.22044 A17 1.99735 -0.00021 -0.00015 0.00149 0.00133 1.99868 A18 2.06669 -0.00046 -0.00258 -0.00089 -0.00348 2.06321 A19 2.10793 -0.00206 -0.00485 -0.00260 -0.00755 2.10039 A20 2.13418 0.00067 0.00459 0.00168 0.00618 2.14036 A21 2.04107 0.00139 0.00056 0.00091 0.00137 2.04244 A22 2.11851 -0.00071 -0.00118 -0.00116 -0.00235 2.11615 A23 2.10603 0.00067 0.00138 -0.00124 0.00012 2.10615 A24 2.05865 0.00005 -0.00020 0.00240 0.00220 2.06085 A25 2.11155 0.00003 -0.00031 -0.00085 -0.00117 2.11038 A26 2.08580 -0.00017 -0.00309 0.00023 -0.00286 2.08294 A27 2.08558 0.00014 0.00337 0.00069 0.00405 2.08963 A28 2.10056 -0.00005 -0.00031 -0.00024 -0.00055 2.10000 A29 2.08679 0.00007 0.00184 -0.00047 0.00137 2.08816 A30 2.09576 -0.00002 -0.00148 0.00068 -0.00080 2.09496 A31 2.08321 0.00003 0.00171 -0.00037 0.00134 2.08455 A32 2.09969 -0.00002 -0.00226 0.00073 -0.00153 2.09816 A33 2.10022 -0.00001 0.00053 -0.00033 0.00020 2.10042 A34 2.09943 0.00000 -0.00065 0.00015 -0.00050 2.09893 A35 2.09631 -0.00005 0.00047 -0.00006 0.00041 2.09672 A36 2.08745 0.00005 0.00018 -0.00009 0.00009 2.08754 A37 2.11268 -0.00006 -0.00020 -0.00106 -0.00127 2.11141 A38 2.08608 0.00001 -0.00085 -0.00012 -0.00098 2.08510 A39 2.08439 0.00005 0.00110 0.00115 0.00225 2.08664 A40 2.11855 0.00007 0.00058 -0.00043 0.00014 2.11870 A41 2.09925 0.00051 0.00166 -0.00056 0.00109 2.10034 A42 2.06534 -0.00057 -0.00222 0.00098 -0.00124 2.06409 A43 2.11029 0.00024 0.00138 -0.00094 0.00044 2.11073 A44 2.08125 -0.00001 0.00065 -0.00026 0.00039 2.08164 A45 2.09150 -0.00024 -0.00201 0.00120 -0.00082 2.09067 A46 2.09649 0.00013 -0.00016 0.00058 0.00041 2.09690 A47 2.09026 -0.00006 0.00100 -0.00095 0.00005 2.09031 A48 2.09642 -0.00007 -0.00082 0.00036 -0.00045 2.09596 A49 2.08682 -0.00013 -0.00083 0.00013 -0.00070 2.08612 A50 2.09849 0.00007 -0.00040 0.00031 -0.00008 2.09840 A51 2.09785 0.00006 0.00121 -0.00043 0.00078 2.09863 A52 2.09829 0.00006 0.00136 -0.00092 0.00044 2.09873 A53 2.09476 -0.00001 0.00049 0.00035 0.00084 2.09560 A54 2.09013 -0.00004 -0.00184 0.00057 -0.00128 2.08885 A55 2.10894 0.00027 0.00051 0.00014 0.00066 2.10960 A56 2.08159 0.00002 0.00062 0.00010 0.00071 2.08231 A57 2.09265 -0.00029 -0.00112 -0.00025 -0.00138 2.09128 D1 3.10599 -0.00002 -0.04092 -0.00407 -0.04501 3.06099 D2 -0.02219 -0.00004 -0.01160 -0.02648 -0.03808 -0.06027 D3 -1.06534 -0.00009 -0.04237 -0.00519 -0.04757 -1.11291 D4 2.08966 -0.00010 -0.01305 -0.02760 -0.04064 2.04902 D5 0.99207 -0.00012 -0.04314 -0.00566 -0.04882 0.94325 D6 -2.13612 -0.00013 -0.01382 -0.02807 -0.04189 -2.17801 D7 3.02277 -0.00003 -0.04380 -0.00972 -0.05353 2.96924 D8 -1.13058 -0.00004 -0.04736 -0.01526 -0.06261 -1.19318 D9 0.83031 -0.00006 -0.04625 -0.01459 -0.06086 0.76945 D10 -0.13234 -0.00002 -0.07337 0.01287 -0.06050 -0.19284 D11 1.99749 -0.00003 -0.07693 0.00733 -0.06958 1.92792 D12 -2.32481 -0.00005 -0.07582 0.00799 -0.06783 -2.39263 D13 -2.37284 -0.00014 0.03628 -0.00614 0.03014 -2.34270 D14 0.72226 -0.00015 0.04122 -0.01010 0.03112 0.75338 D15 1.83273 0.00009 0.04416 -0.00140 0.04276 1.87549 D16 -1.35535 0.00008 0.04910 -0.00536 0.04374 -1.31161 D17 -0.21445 -0.00002 0.03843 0.00014 0.03857 -0.17588 D18 2.88066 -0.00003 0.04336 -0.00382 0.03955 2.92020 D19 3.04971 0.00009 0.01637 -0.01017 0.00619 3.05591 D20 -0.08751 0.00003 0.00659 -0.00405 0.00255 -0.08496 D21 -0.04376 0.00010 0.01121 -0.00613 0.00506 -0.03870 D22 3.10220 0.00004 0.00142 -0.00002 0.00142 3.10362 D23 -0.58529 -0.00034 -0.04444 0.00233 -0.04213 -0.62742 D24 2.55362 -0.00057 -0.04857 0.00025 -0.04832 2.50530 D25 2.55216 -0.00029 -0.03521 -0.00347 -0.03867 2.51349 D26 -0.59211 -0.00051 -0.03934 -0.00555 -0.04487 -0.63698 D27 -0.98328 -0.00030 -0.00109 -0.01099 -0.01207 -0.99535 D28 2.16904 -0.00041 -0.00163 -0.00943 -0.01106 2.15798 D29 2.16252 -0.00035 -0.01049 -0.00509 -0.01558 2.14694 D30 -0.96835 -0.00046 -0.01103 -0.00353 -0.01456 -0.98291 D31 3.11525 -0.00009 -0.00137 -0.00217 -0.00354 3.11171 D32 -0.05069 -0.00010 -0.00313 0.00084 -0.00229 -0.05298 D33 -0.02374 0.00013 0.00264 -0.00014 0.00251 -0.02123 D34 3.09351 0.00012 0.00088 0.00288 0.00375 3.09726 D35 -3.11260 0.00010 0.00250 0.00153 0.00403 -3.10857 D36 0.01990 0.00001 0.00726 -0.00319 0.00407 0.02397 D37 0.02640 -0.00012 -0.00149 -0.00049 -0.00198 0.02443 D38 -3.12428 -0.00020 0.00327 -0.00520 -0.00194 -3.12622 D39 0.00720 -0.00005 -0.00352 0.00218 -0.00134 0.00586 D40 3.13528 -0.00005 0.00003 -0.00022 -0.00018 3.13510 D41 -3.11005 -0.00004 -0.00167 -0.00083 -0.00250 -3.11254 D42 0.01803 -0.00003 0.00189 -0.00322 -0.00133 0.01670 D43 0.00735 -0.00004 0.00317 -0.00362 -0.00045 0.00690 D44 3.13624 0.00003 0.00139 -0.00073 0.00066 3.13690 D45 -3.12066 -0.00005 -0.00044 -0.00120 -0.00164 -3.12229 D46 0.00823 0.00003 -0.00222 0.00169 -0.00053 0.00770 D47 -0.00471 0.00006 -0.00202 0.00300 0.00098 -0.00374 D48 3.13519 0.00010 -0.00031 0.00272 0.00241 3.13759 D49 -3.13360 -0.00002 -0.00022 0.00010 -0.00012 -3.13372 D50 0.00630 0.00002 0.00149 -0.00018 0.00131 0.00761 D51 -0.01255 0.00003 0.00121 -0.00092 0.00029 -0.01226 D52 3.13813 0.00011 -0.00352 0.00379 0.00026 3.13840 D53 3.13073 -0.00002 -0.00050 -0.00065 -0.00114 3.12959 D54 -0.00178 0.00007 -0.00523 0.00407 -0.00116 -0.00294 D55 3.13826 -0.00005 0.00099 0.00011 0.00110 3.13936 D56 -0.02207 -0.00010 0.00136 0.00030 0.00165 -0.02042 D57 -0.01386 0.00006 0.00154 -0.00142 0.00012 -0.01374 D58 3.10900 0.00002 0.00191 -0.00124 0.00067 3.10968 D59 -3.12907 0.00007 -0.00154 0.00030 -0.00124 -3.13031 D60 0.01178 -0.00006 0.00243 -0.00642 -0.00400 0.00778 D61 0.02292 -0.00005 -0.00208 0.00182 -0.00026 0.02266 D62 -3.11941 -0.00018 0.00189 -0.00491 -0.00302 -3.12244 D63 -0.00196 -0.00003 -0.00106 0.00126 0.00020 -0.00176 D64 3.13269 -0.00002 0.00177 -0.00038 0.00139 3.13408 D65 -3.12471 0.00001 -0.00146 0.00109 -0.00037 -3.12508 D66 0.00994 0.00002 0.00137 -0.00055 0.00082 0.01076 D67 0.00906 -0.00002 0.00107 -0.00145 -0.00038 0.00869 D68 -3.14128 0.00003 -0.00136 0.00066 -0.00071 3.14120 D69 -3.12556 -0.00003 -0.00178 0.00021 -0.00157 -3.12713 D70 0.00728 0.00002 -0.00421 0.00231 -0.00190 0.00538 D71 -0.00006 0.00003 -0.00160 0.00184 0.00023 0.00017 D72 3.13667 0.00007 -0.00033 0.00206 0.00173 3.13840 D73 -3.13290 -0.00001 0.00084 -0.00027 0.00057 -3.13234 D74 0.00382 0.00003 0.00211 -0.00005 0.00206 0.00589 D75 -0.01622 -0.00001 0.00210 -0.00203 0.00007 -0.01615 D76 3.12612 0.00013 -0.00189 0.00474 0.00284 3.12897 D77 3.13023 -0.00005 0.00082 -0.00225 -0.00143 3.12880 D78 -0.01062 0.00009 -0.00317 0.00452 0.00135 -0.00927 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.152149 0.001800 NO RMS Displacement 0.040765 0.001200 NO Predicted change in Energy=-8.647872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502468 0.611835 -0.038077 2 6 0 0.191422 0.333428 1.417605 3 6 0 1.262372 -0.440314 2.189195 4 6 0 1.018901 -0.485798 3.664189 5 6 0 1.912178 -0.266676 4.641635 6 6 0 1.478344 -0.244520 6.066334 7 6 0 0.234509 0.283100 6.439513 8 6 0 -0.178070 0.268299 7.765672 9 6 0 0.645121 -0.267676 8.751719 10 6 0 1.888467 -0.781142 8.399273 11 6 0 2.303311 -0.763104 7.072710 12 1 0 3.275062 -1.163284 6.811433 13 1 0 2.540118 -1.197824 9.158470 14 1 0 0.323382 -0.274398 9.786389 15 1 0 -1.141443 0.687356 8.032051 16 1 0 -0.402106 0.726942 5.683876 17 6 0 3.362185 -0.035831 4.370349 18 6 0 4.129520 -0.969941 3.666620 19 6 0 5.479738 -0.743861 3.416794 20 6 0 6.086913 0.423770 3.865527 21 6 0 5.337160 1.358132 4.574367 22 6 0 3.991595 1.125805 4.831998 23 1 0 3.417407 1.852350 5.394540 24 1 0 5.802205 2.269835 4.930805 25 1 0 7.138206 0.601061 3.672107 26 1 0 6.058089 -1.483748 2.875668 27 1 0 3.665883 -1.888743 3.327704 28 1 0 -0.009907 -0.680567 3.944431 29 1 0 1.255996 -1.453199 1.758379 30 1 0 2.243480 -0.028885 1.941462 31 8 0 -0.848530 0.684023 1.925346 32 1 0 -0.350164 1.091190 -0.515198 33 1 0 1.379697 1.260248 -0.115921 34 1 0 0.745760 -0.317461 -0.561242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514355 0.000000 3 C 2.577831 1.530021 0.000000 4 C 3.895930 2.530413 1.495645 0.000000 5 C 4.965760 3.703444 2.543002 1.342147 0.000000 6 C 6.240954 4.858073 3.888083 2.457561 1.489453 7 C 6.491459 5.022345 4.432272 2.984778 2.519761 8 C 7.840895 6.359144 5.802939 4.338613 3.796701 9 C 8.834840 7.372679 6.593749 5.105904 4.300956 10 C 8.663155 7.270895 6.250859 4.823318 3.792767 11 C 7.463028 6.135363 5.003646 3.653030 2.511882 12 H 7.599612 6.390803 5.093004 3.931207 2.714660 13 H 9.591838 8.232988 7.125816 5.745276 4.654368 14 H 9.865982 8.391865 7.656800 6.165206 5.384498 15 H 8.236207 6.756677 6.417861 5.012145 4.661513 16 H 5.794156 4.325297 4.042990 2.751206 2.725703 17 C 5.294495 4.348424 3.054547 2.488395 1.493119 18 C 5.420544 4.718628 3.268612 3.148070 2.522269 19 C 6.208644 5.755310 4.402876 4.475138 3.802029 20 C 6.816122 6.384145 5.180051 5.152921 4.302031 21 C 6.723530 6.123217 5.052460 4.782872 3.791441 22 C 6.012970 5.169841 4.109233 3.577422 2.509824 23 H 6.288805 5.341359 4.491628 3.770130 2.706077 24 H 7.451575 6.897328 5.955789 5.663729 4.652937 25 H 7.602540 7.308367 6.148896 6.215080 5.385566 26 H 6.614099 6.312357 4.955693 5.197218 4.667813 27 H 5.252482 4.545152 3.028368 3.014630 2.726352 28 H 4.218198 2.730122 2.181117 1.083936 2.086100 29 H 2.838912 2.107483 1.100718 2.150394 3.186154 30 H 2.712973 2.148637 1.092345 2.162441 2.730795 31 O 2.384415 1.209221 2.406171 2.807019 3.987927 32 H 1.088305 2.145518 3.501360 4.672099 5.792661 33 H 1.093632 2.150046 2.866921 4.179483 5.024876 34 H 1.093839 2.155640 2.801229 4.237595 5.332264 6 7 8 9 10 6 C 0.000000 7 C 1.401704 0.000000 8 C 2.427847 1.388934 0.000000 9 C 2.811777 2.412105 1.391833 0.000000 10 C 2.428738 2.776482 2.402780 1.390603 0.000000 11 C 1.400819 2.403212 2.775111 2.411247 1.390032 12 H 2.151161 3.387523 3.857994 3.388718 2.142408 13 H 3.405503 3.860271 3.387912 2.149799 1.083813 14 H 3.895335 3.394153 2.151574 1.083560 2.151830 15 H 3.405249 2.143092 1.083815 2.149842 3.386990 16 H 2.150839 1.083172 2.143460 3.390813 3.859330 17 C 2.543378 3.763710 4.914683 5.160677 4.354257 18 C 3.648780 4.942688 6.073779 6.204228 5.239844 19 C 4.824993 6.140351 7.207496 7.215380 6.141964 20 C 5.150638 6.394985 7.381417 7.346160 6.295523 21 C 4.436769 5.538187 6.464513 6.489126 5.576727 22 C 3.117340 4.172524 5.169900 5.338997 4.559062 23 H 2.933963 3.699372 4.589002 4.842596 4.278009 24 H 5.129053 6.101029 6.914211 6.901729 6.054426 25 H 6.203335 7.444507 8.390227 8.289591 7.198357 26 H 5.717525 7.052434 8.116124 8.081276 6.956264 27 H 3.871549 5.116111 6.254947 6.416604 5.486967 28 H 2.628213 2.685858 3.940877 4.869246 4.843507 29 H 4.479824 5.096194 6.411527 7.119371 6.704712 30 H 4.200774 4.936169 6.314558 6.999384 6.511164 31 O 4.839868 4.659551 5.893365 7.052382 7.179805 32 H 6.960182 7.025871 8.323435 9.418750 9.380027 33 H 6.363516 6.726068 8.095067 9.028244 8.771240 34 H 6.668340 7.045042 8.398456 9.313638 9.044977 11 12 13 14 15 11 C 0.000000 12 H 1.082917 0.000000 13 H 2.143700 2.459658 0.000000 14 H 3.394555 4.284028 2.482119 0.000000 15 H 3.858822 4.941689 4.286796 2.479594 0.000000 16 H 3.386500 4.285546 4.943097 4.284814 2.462136 17 C 2.992139 2.690284 4.995209 6.214879 5.849250 18 C 3.870307 3.264557 5.721761 7.240306 7.041781 19 C 4.843117 4.069409 6.466397 8.208541 8.196891 20 C 5.100033 4.370768 6.574539 8.292306 8.347367 21 C 4.466050 3.951488 5.947298 7.414061 7.374132 22 C 3.382170 3.109906 5.120976 6.321577 6.064706 23 H 3.301222 3.334952 4.923451 5.777922 5.394144 24 H 5.101837 4.659348 6.367026 7.750311 7.767639 25 H 6.066404 5.281304 7.380961 9.197429 9.357839 26 H 5.677397 4.830960 7.206349 9.061316 9.117852 27 H 4.141104 3.579860 5.978507 7.449365 7.202608 28 H 3.891520 4.386769 5.827211 5.865537 4.456481 29 H 5.460332 5.449223 7.515020 8.167514 7.049018 30 H 5.183857 5.105648 7.317077 8.080218 7.004712 31 O 6.206742 6.655103 8.206239 8.005494 6.113727 32 H 8.249588 8.479649 10.352447 10.413510 8.593292 33 H 7.524855 7.579852 9.664524 10.076045 8.548321 34 H 7.803960 7.840224 9.923082 10.356337 8.855273 16 17 18 19 20 16 H 0.000000 17 C 4.059194 0.000000 18 C 5.242553 1.398785 0.000000 19 C 6.472945 2.427881 1.391623 0.000000 20 C 6.745789 2.808954 2.411096 1.390463 0.000000 21 C 5.879506 2.425960 2.775306 2.403888 1.391982 22 C 4.493261 1.399527 2.401933 2.777233 2.411903 23 H 3.992360 2.148777 3.384988 3.860700 3.391900 24 H 6.437477 3.403514 3.859041 3.388006 2.150310 25 H 7.805086 3.892495 3.394153 2.150470 1.083541 26 H 7.382905 3.405647 2.146853 1.083853 2.149250 27 H 5.379767 2.147702 1.083521 2.146802 3.390923 28 H 2.271689 3.459494 4.158819 5.515307 6.196532 29 H 4.786632 3.642438 3.483110 4.592765 5.594716 30 H 4.645004 2.674143 2.723766 3.627831 4.321909 31 O 3.785192 4.922027 5.527080 6.656594 7.206414 32 H 6.209983 6.238613 6.465557 7.267443 7.814868 33 H 6.090721 5.073136 5.181012 5.771210 6.221697 34 H 6.435050 5.589775 5.454390 6.198155 6.976648 21 22 23 24 25 21 C 0.000000 22 C 1.389567 0.000000 23 H 2.145318 1.083519 0.000000 24 H 1.083752 2.144033 2.465077 0.000000 25 H 2.151975 3.394387 4.286823 2.480731 0.000000 26 H 3.388450 3.861009 4.944438 4.287009 2.479395 27 H 3.858695 3.384743 4.281276 4.942426 4.286580 28 H 5.757104 4.479149 4.501663 6.592303 7.267205 29 H 5.699936 4.856120 5.368428 6.677821 6.517878 30 H 4.292652 3.569932 4.103766 5.185056 5.229752 31 O 6.762729 5.663092 5.621255 7.468592 8.175941 32 H 7.636792 6.888003 7.049749 8.300590 8.593570 33 H 6.137581 5.596606 5.904915 6.785815 6.924169 34 H 7.089643 6.457980 6.878743 7.900906 7.721936 26 27 28 29 30 26 H 0.000000 27 H 2.467996 0.000000 28 H 6.213528 3.918096 0.000000 29 H 4.930452 2.908614 2.641647 0.000000 30 H 4.188150 2.721023 3.084531 1.742789 0.000000 31 O 7.300940 5.381976 2.577227 3.004102 3.173173 32 H 7.693763 6.306864 4.810737 3.771316 3.743894 33 H 6.194067 5.196282 4.710013 3.300167 2.576977 34 H 6.433771 5.110768 4.583008 2.632657 2.930865 31 32 33 34 31 O 0.000000 32 H 2.523967 0.000000 33 H 3.076329 1.783374 0.000000 34 H 3.118950 1.785348 1.757655 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.573336 -1.632558 0.250975 2 6 0 -3.100100 -1.938080 0.079218 3 6 0 -2.276872 -0.860855 -0.629897 4 6 0 -0.801785 -1.100003 -0.567595 5 6 0 0.153997 -0.205222 -0.272286 6 6 0 1.574533 -0.635233 -0.147227 7 6 0 1.911659 -1.880854 0.400081 8 6 0 3.236585 -2.289683 0.481117 9 6 0 4.256911 -1.460900 0.023675 10 6 0 3.939418 -0.215787 -0.507989 11 6 0 2.613843 0.195289 -0.585816 12 1 0 2.379761 1.168453 -0.999175 13 1 0 4.725248 0.440191 -0.864103 14 1 0 5.290262 -1.779740 0.091713 15 1 0 3.474334 -3.254559 0.913721 16 1 0 1.127326 -2.521933 0.783620 17 6 0 -0.138159 1.242767 -0.054621 18 6 0 -0.773421 2.013170 -1.034172 19 6 0 -1.043510 3.361458 -0.820190 20 6 0 -0.684119 3.963578 0.380509 21 6 0 -0.043836 3.210768 1.360779 22 6 0 0.234484 1.867189 1.141167 23 1 0 0.743658 1.290655 1.904294 24 1 0 0.242854 3.671883 2.298702 25 1 0 -0.893413 5.013364 0.548458 26 1 0 -1.530355 3.942285 -1.595019 27 1 0 -1.042117 1.553551 -1.977873 28 1 0 -0.504688 -2.126971 -0.746448 29 1 0 -2.631712 -0.862970 -1.671849 30 1 0 -2.557394 0.117337 -0.232825 31 8 0 -2.616353 -2.978497 0.460975 32 1 0 -5.081855 -2.489072 0.689382 33 1 0 -4.701603 -0.759049 0.896390 34 1 0 -5.027231 -1.385714 -0.713147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4426147 0.3301666 0.2061831 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.9615252239 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.90D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000113 0.001220 -0.005303 Ang= 0.62 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) = -732.870007781 A.U. after 13 cycles NFock= 13 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 -0.000239502 -0.000181586 -0.000134889 2 6 0.000227319 -0.000739610 -0.000384423 3 6 -0.000065806 0.000294931 -0.000211371 4 6 -0.000106105 -0.000088114 0.000349073 5 6 0.000471796 0.000071833 0.000000765 6 6 -0.000218161 -0.000071703 0.000182452 7 6 0.000414096 -0.000066244 -0.000328560 8 6 -0.000033227 -0.000101582 0.000280370 9 6 -0.000417827 0.000243687 0.000076305 10 6 0.000375012 -0.000161764 -0.000366843 11 6 -0.000337468 0.000174525 0.000209125 12 1 0.000086624 -0.000178185 0.000020767 13 1 -0.000051801 0.000024219 0.000069575 14 1 0.000075276 -0.000069797 0.000009227 15 1 0.000013446 0.000050278 -0.000041783 16 1 -0.000120723 -0.000028727 0.000084247 17 6 -0.000289795 -0.000557153 -0.000178754 18 6 -0.000120175 0.000285682 0.000089175 19 6 0.000141613 0.000138905 -0.000041505 20 6 0.000122282 -0.000301197 -0.000072594 21 6 -0.000306856 0.000245475 0.000161095 22 6 0.000382628 0.000178655 -0.000076985 23 1 -0.000026979 0.000129895 -0.000048488 24 1 0.000051285 -0.000027759 0.000005825 25 1 -0.000034241 0.000049222 -0.000044295 26 1 -0.000016102 -0.000030949 0.000047362 27 1 -0.000036217 -0.000076381 -0.000019577 28 1 0.000025082 0.000140477 -0.000105694 29 1 0.000036021 -0.000083960 -0.000024428 30 1 0.000009483 -0.000002630 0.000106595 31 8 -0.000194810 0.000419902 0.000301012 32 1 0.000032853 0.000042496 -0.000005338 33 1 -0.000002569 0.000179053 0.000053537 34 1 0.000153546 0.000098106 0.000039023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739610 RMS 0.000201718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522448 RMS 0.000108850 Search for a local minimum. Step number 13 out of a maximum of 180 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 9 10 11 12 13 DE= -1.01D-04 DEPred=-8.65D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 3.1350D+00 6.8879D-01 Trust test= 1.17D+00 RLast= 2.30D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00164 0.00292 0.00443 0.00588 0.01345 Eigenvalues --- 0.01523 0.01546 0.01868 0.01979 0.02022 Eigenvalues --- 0.02078 0.02098 0.02116 0.02152 0.02177 Eigenvalues --- 0.02233 0.02243 0.02254 0.02259 0.02264 Eigenvalues --- 0.02269 0.02284 0.02289 0.02429 0.02725 Eigenvalues --- 0.02977 0.03372 0.04798 0.06293 0.07245 Eigenvalues --- 0.07369 0.10201 0.13036 0.14161 0.15809 Eigenvalues --- 0.15976 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16037 0.16048 Eigenvalues --- 0.16122 0.16381 0.20754 0.21903 0.21984 Eigenvalues --- 0.22010 0.22042 0.22105 0.23125 0.23550 Eigenvalues --- 0.24516 0.24985 0.25087 0.25268 0.27133 Eigenvalues --- 0.29029 0.30076 0.31048 0.32561 0.33988 Eigenvalues --- 0.34008 0.34302 0.34476 0.35042 0.35509 Eigenvalues --- 0.35514 0.35522 0.35533 0.35589 0.35616 Eigenvalues --- 0.35665 0.36160 0.36455 0.37193 0.37432 Eigenvalues --- 0.38835 0.40806 0.41258 0.42162 0.43104 Eigenvalues --- 0.44814 0.45467 0.46518 0.46760 0.47419 Eigenvalues --- 0.47504 0.48081 0.48427 0.52852 0.59225 Eigenvalues --- 1.00632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-2.87140478D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58947 -1.12582 0.61262 -0.07627 Iteration 1 RMS(Cart)= 0.01622259 RMS(Int)= 0.00024121 Iteration 2 RMS(Cart)= 0.00026741 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86172 0.00006 -0.00013 0.00012 -0.00002 2.86170 R2 2.05660 -0.00000 0.00006 -0.00003 0.00003 2.05663 R3 2.06666 0.00010 0.00005 0.00028 0.00033 2.06699 R4 2.06706 -0.00007 -0.00002 -0.00017 -0.00019 2.06686 R5 2.89132 -0.00001 0.00131 -0.00076 0.00055 2.89187 R6 2.28510 0.00042 -0.00040 0.00051 0.00012 2.28521 R7 2.82636 0.00025 -0.00071 0.00109 0.00038 2.82674 R8 2.08006 0.00009 -0.00007 0.00038 0.00031 2.08036 R9 2.06423 -0.00002 -0.00010 -0.00017 -0.00027 2.06397 R10 2.53629 0.00008 -0.00112 0.00156 0.00045 2.53674 R11 2.04834 -0.00008 0.00058 -0.00088 -0.00030 2.04805 R12 2.81466 0.00025 -0.00154 0.00336 0.00182 2.81648 R13 2.82159 -0.00009 -0.00118 0.00098 -0.00020 2.82139 R14 2.64884 -0.00017 -0.00120 0.00080 -0.00040 2.64844 R15 2.64716 -0.00000 -0.00043 0.00045 0.00002 2.64719 R16 2.62470 0.00021 0.00032 0.00028 0.00060 2.62530 R17 2.04690 0.00000 0.00038 -0.00048 -0.00010 2.04680 R18 2.63018 -0.00015 -0.00012 -0.00037 -0.00049 2.62969 R19 2.04811 -0.00000 -0.00002 0.00001 -0.00001 2.04811 R20 2.62786 0.00026 0.00036 0.00012 0.00048 2.62834 R21 2.04763 -0.00001 0.00006 -0.00007 -0.00002 2.04761 R22 2.62678 -0.00018 -0.00021 -0.00024 -0.00045 2.62633 R23 2.04811 0.00001 -0.00002 0.00004 0.00002 2.04813 R24 2.04642 0.00014 0.00055 -0.00065 -0.00010 2.04631 R25 2.64332 -0.00020 0.00029 -0.00010 0.00019 2.64351 R26 2.64472 0.00039 0.00008 0.00064 0.00072 2.64544 R27 2.62979 0.00011 -0.00047 0.00042 -0.00005 2.62973 R28 2.04756 0.00009 0.00029 -0.00053 -0.00023 2.04733 R29 2.62759 -0.00010 0.00049 -0.00065 -0.00016 2.62744 R30 2.04819 -0.00001 -0.00002 0.00001 -0.00000 2.04818 R31 2.63046 0.00021 -0.00045 0.00048 0.00003 2.63049 R32 2.04760 -0.00002 -0.00002 -0.00003 -0.00005 2.04755 R33 2.62590 -0.00015 0.00029 -0.00042 -0.00013 2.62577 R34 2.04799 0.00000 0.00005 -0.00006 -0.00001 2.04798 R35 2.04755 0.00008 -0.00002 -0.00033 -0.00035 2.04721 A1 1.91929 0.00004 0.00068 0.00011 0.00079 1.92008 A2 1.92003 -0.00014 -0.00146 -0.00166 -0.00313 1.91691 A3 1.92756 0.00010 0.00068 0.00147 0.00215 1.92971 A4 1.91354 -0.00005 -0.00050 -0.00093 -0.00143 1.91210 A5 1.91641 0.00005 0.00062 0.00107 0.00168 1.91810 A6 1.86634 0.00000 -0.00005 -0.00008 -0.00013 1.86621 A7 2.01968 0.00022 -0.00082 0.00118 0.00032 2.02001 A8 2.12582 -0.00006 0.00065 -0.00021 0.00041 2.12623 A9 2.13749 -0.00015 0.00023 -0.00086 -0.00066 2.13683 A10 1.98097 0.00005 0.00051 -0.00053 -0.00003 1.98095 A11 1.83788 -0.00005 -0.00305 0.00090 -0.00216 1.83572 A12 1.90058 0.00011 0.00228 -0.00043 0.00184 1.90242 A13 1.93592 0.00000 -0.00196 0.00140 -0.00056 1.93536 A14 1.96202 -0.00012 0.00119 -0.00130 -0.00011 1.96191 A15 1.83696 0.00001 0.00083 0.00016 0.00099 1.83795 A16 2.22044 -0.00001 -0.00101 0.00199 0.00098 2.22143 A17 1.99868 -0.00009 0.00213 -0.00296 -0.00083 1.99784 A18 2.06321 0.00010 -0.00126 0.00103 -0.00023 2.06298 A19 2.10039 -0.00029 -0.00348 0.00129 -0.00221 2.09818 A20 2.14036 -0.00023 0.00338 -0.00154 0.00183 2.14219 A21 2.04244 0.00052 0.00014 0.00025 0.00037 2.04281 A22 2.11615 -0.00015 -0.00122 0.00097 -0.00025 2.11590 A23 2.10615 0.00024 -0.00106 0.00135 0.00029 2.10644 A24 2.06085 -0.00009 0.00227 -0.00230 -0.00003 2.06082 A25 2.11038 0.00009 -0.00110 0.00119 0.00009 2.11047 A26 2.08294 0.00009 -0.00175 0.00193 0.00018 2.08313 A27 2.08963 -0.00019 0.00289 -0.00313 -0.00024 2.08939 A28 2.10000 -0.00002 -0.00045 0.00031 -0.00014 2.09987 A29 2.08816 -0.00004 0.00064 -0.00061 0.00002 2.08818 A30 2.09496 0.00006 -0.00019 0.00031 0.00012 2.09508 A31 2.08455 -0.00011 0.00087 -0.00090 -0.00003 2.08452 A32 2.09816 0.00015 -0.00070 0.00117 0.00047 2.09863 A33 2.10042 -0.00005 -0.00017 -0.00027 -0.00043 2.09998 A34 2.09893 0.00005 -0.00030 0.00034 0.00004 2.09897 A35 2.09672 -0.00011 0.00013 -0.00075 -0.00062 2.09610 A36 2.08754 0.00007 0.00017 0.00041 0.00058 2.08812 A37 2.11141 0.00007 -0.00130 0.00135 0.00005 2.11146 A38 2.08510 0.00004 -0.00103 0.00104 0.00001 2.08512 A39 2.08664 -0.00011 0.00233 -0.00240 -0.00007 2.08657 A40 2.11870 0.00003 0.00008 0.00115 0.00123 2.11993 A41 2.10034 0.00008 -0.00028 -0.00004 -0.00032 2.10002 A42 2.06409 -0.00011 0.00021 -0.00110 -0.00089 2.06321 A43 2.11073 0.00007 -0.00031 0.00074 0.00044 2.11117 A44 2.08164 -0.00004 0.00025 0.00005 0.00030 2.08194 A45 2.09067 -0.00003 0.00004 -0.00079 -0.00076 2.08992 A46 2.09690 0.00003 0.00023 -0.00003 0.00020 2.09710 A47 2.09031 -0.00004 -0.00014 -0.00004 -0.00019 2.09012 A48 2.09596 0.00001 -0.00008 0.00007 -0.00002 2.09595 A49 2.08612 -0.00001 0.00003 -0.00027 -0.00024 2.08587 A50 2.09840 0.00003 -0.00020 0.00028 0.00008 2.09848 A51 2.09863 -0.00002 0.00017 -0.00000 0.00017 2.09880 A52 2.09873 -0.00005 -0.00005 0.00009 0.00004 2.09878 A53 2.09560 -0.00003 0.00042 -0.00045 -0.00003 2.09556 A54 2.08885 0.00008 -0.00037 0.00036 -0.00001 2.08884 A55 2.10960 0.00006 -0.00011 0.00058 0.00047 2.11006 A56 2.08231 0.00002 -0.00009 0.00041 0.00032 2.08263 A57 2.09128 -0.00008 0.00021 -0.00099 -0.00079 2.09049 D1 3.06099 0.00008 -0.01859 -0.00768 -0.02627 3.03472 D2 -0.06027 -0.00007 -0.01715 -0.01382 -0.03097 -0.09123 D3 -1.11291 -0.00005 -0.01971 -0.00983 -0.02953 -1.14245 D4 2.04902 -0.00020 -0.01828 -0.01596 -0.03424 2.01478 D5 0.94325 -0.00007 -0.02025 -0.01005 -0.03031 0.91294 D6 -2.17801 -0.00022 -0.01882 -0.01619 -0.03501 -2.21302 D7 2.96924 -0.00009 -0.01727 -0.00287 -0.02014 2.94910 D8 -1.19318 -0.00010 -0.02146 -0.00085 -0.02231 -1.21549 D9 0.76945 -0.00006 -0.02099 -0.00042 -0.02142 0.74803 D10 -0.19284 0.00006 -0.01871 0.00332 -0.01539 -0.20823 D11 1.92792 0.00006 -0.02290 0.00534 -0.01756 1.91036 D12 -2.39263 0.00009 -0.02243 0.00577 -0.01667 -2.40931 D13 -2.34270 -0.00010 0.00469 -0.00751 -0.00282 -2.34552 D14 0.75338 -0.00012 0.00096 -0.00587 -0.00492 0.74846 D15 1.87549 -0.00006 0.00963 -0.00927 0.00036 1.87584 D16 -1.31161 -0.00009 0.00590 -0.00764 -0.00175 -1.31336 D17 -0.17588 -0.00000 0.00911 -0.00956 -0.00045 -0.17633 D18 2.92020 -0.00003 0.00538 -0.00793 -0.00255 2.91766 D19 3.05591 -0.00003 -0.00685 0.00624 -0.00061 3.05529 D20 -0.08496 -0.00002 0.00175 -0.00013 0.00162 -0.08334 D21 -0.03870 -0.00000 -0.00306 0.00464 0.00157 -0.03713 D22 3.10362 0.00001 0.00554 -0.00173 0.00380 3.10742 D23 -0.62742 -0.00007 -0.00811 -0.00195 -0.01010 -0.63752 D24 2.50530 -0.00010 -0.01179 0.00202 -0.00979 2.49550 D25 2.51349 -0.00008 -0.01631 0.00407 -0.01221 2.50128 D26 -0.63698 -0.00012 -0.01999 0.00804 -0.01190 -0.64888 D27 -0.99535 -0.00009 -0.00964 0.00382 -0.00585 -1.00120 D28 2.15798 -0.00016 -0.01094 0.00249 -0.00849 2.14949 D29 2.14694 -0.00007 -0.00136 -0.00235 -0.00368 2.14326 D30 -0.98291 -0.00015 -0.00267 -0.00368 -0.00632 -0.98923 D31 3.11171 -0.00000 -0.00386 0.00426 0.00040 3.11211 D32 -0.05298 0.00001 -0.00204 0.00408 0.00203 -0.05095 D33 -0.02123 0.00003 -0.00027 0.00036 0.00009 -0.02114 D34 3.09726 0.00004 0.00154 0.00019 0.00173 3.09899 D35 -3.10857 0.00001 0.00414 -0.00374 0.00039 -3.10817 D36 0.02397 -0.00004 0.00389 -0.00405 -0.00016 0.02382 D37 0.02443 -0.00002 0.00057 0.00012 0.00069 0.02512 D38 -3.12622 -0.00008 0.00033 -0.00018 0.00014 -3.12608 D39 0.00586 -0.00001 0.00019 -0.00080 -0.00061 0.00525 D40 3.13510 -0.00002 0.00035 -0.00078 -0.00043 3.13467 D41 -3.11254 -0.00003 -0.00155 -0.00069 -0.00225 -3.11480 D42 0.01670 -0.00004 -0.00139 -0.00067 -0.00207 0.01462 D43 0.00690 -0.00002 -0.00044 0.00078 0.00034 0.00724 D44 3.13690 0.00001 0.00000 0.00081 0.00081 3.13771 D45 -3.12229 -0.00000 -0.00060 0.00076 0.00016 -3.12213 D46 0.00770 0.00003 -0.00016 0.00080 0.00063 0.00833 D47 -0.00374 0.00002 0.00074 -0.00029 0.00044 -0.00330 D48 3.13759 0.00003 0.00097 -0.00084 0.00014 3.13773 D49 -3.13372 -0.00001 0.00030 -0.00034 -0.00004 -3.13375 D50 0.00761 -0.00001 0.00054 -0.00088 -0.00034 0.00727 D51 -0.01226 -0.00001 -0.00079 -0.00018 -0.00097 -0.01323 D52 3.13840 0.00005 -0.00053 0.00011 -0.00042 3.13798 D53 3.12959 -0.00001 -0.00103 0.00036 -0.00067 3.12893 D54 -0.00294 0.00005 -0.00076 0.00065 -0.00012 -0.00305 D55 3.13936 -0.00003 -0.00118 0.00018 -0.00100 3.13836 D56 -0.02042 -0.00005 -0.00261 0.00056 -0.00205 -0.02247 D57 -0.01374 0.00005 0.00010 0.00150 0.00159 -0.01214 D58 3.10968 0.00003 -0.00134 0.00187 0.00053 3.11021 D59 -3.13031 0.00004 0.00141 -0.00010 0.00131 -3.12900 D60 0.00778 -0.00001 -0.00010 0.00107 0.00097 0.00875 D61 0.02266 -0.00004 0.00015 -0.00141 -0.00126 0.02140 D62 -3.12244 -0.00008 -0.00136 -0.00023 -0.00160 -3.12403 D63 -0.00176 -0.00002 -0.00013 -0.00079 -0.00093 -0.00268 D64 3.13408 -0.00003 -0.00035 -0.00091 -0.00126 3.13282 D65 -3.12508 0.00000 0.00131 -0.00118 0.00013 -3.12495 D66 0.01076 -0.00001 0.00109 -0.00130 -0.00020 0.01055 D67 0.00869 -0.00001 -0.00008 -0.00002 -0.00010 0.00858 D68 3.14120 0.00003 -0.00020 0.00118 0.00098 -3.14100 D69 -3.12713 0.00000 0.00014 0.00009 0.00023 -3.12690 D70 0.00538 0.00004 0.00002 0.00130 0.00132 0.00670 D71 0.00017 0.00002 0.00033 0.00011 0.00043 0.00060 D72 3.13840 0.00002 0.00073 -0.00064 0.00009 3.13849 D73 -3.13234 -0.00002 0.00045 -0.00110 -0.00066 -3.13299 D74 0.00589 -0.00002 0.00085 -0.00184 -0.00099 0.00489 D75 -0.01615 0.00000 -0.00036 0.00062 0.00026 -0.01589 D76 3.12897 0.00005 0.00116 -0.00057 0.00059 3.12956 D77 3.12880 0.00000 -0.00076 0.00136 0.00059 3.12939 D78 -0.00927 0.00005 0.00076 0.00017 0.00093 -0.00834 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.087262 0.001800 NO RMS Displacement 0.016248 0.001200 NO Predicted change in Energy=-1.409834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502940 0.622093 -0.031389 2 6 0 0.184704 0.321879 1.418384 3 6 0 1.259515 -0.448021 2.189029 4 6 0 1.019664 -0.491149 3.664891 5 6 0 1.914700 -0.271137 4.640852 6 6 0 1.479555 -0.246731 6.066123 7 6 0 0.241067 0.293225 6.438656 8 6 0 -0.173139 0.281226 7.764668 9 6 0 0.643080 -0.264935 8.750552 10 6 0 1.881463 -0.791196 8.398507 11 6 0 2.298056 -0.775076 7.072718 12 1 0 3.265883 -1.184862 6.811992 13 1 0 2.527333 -1.215974 9.158174 14 1 0 0.320433 -0.270443 9.784935 15 1 0 -1.132217 0.710299 8.030588 16 1 0 -0.390959 0.743151 5.682843 17 6 0 3.364411 -0.039071 4.369605 18 6 0 4.135590 -0.974687 3.671902 19 6 0 5.485232 -0.745942 3.421539 20 6 0 6.088481 0.426545 3.862582 21 6 0 5.335076 1.363327 4.564349 22 6 0 3.990237 1.128238 4.822895 23 1 0 3.413899 1.857424 5.379438 24 1 0 5.796858 2.278992 4.914808 25 1 0 7.139108 0.606213 3.667877 26 1 0 6.066301 -1.487885 2.886176 27 1 0 3.675992 -1.897479 3.338769 28 1 0 -0.009000 -0.682981 3.947076 29 1 0 1.251120 -1.461916 1.760210 30 1 0 2.239916 -0.037061 1.938362 31 8 0 -0.861230 0.657189 1.924302 32 1 0 -0.360811 1.072394 -0.516782 33 1 0 1.354184 1.306425 -0.090416 34 1 0 0.791826 -0.291673 -0.558493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.578334 1.530314 0.000000 4 C 3.894715 2.530804 1.495847 0.000000 5 C 4.961932 3.705248 2.544012 1.342384 0.000000 6 C 6.236048 4.858131 3.888547 2.457062 1.490418 7 C 6.483689 5.020671 4.432383 2.985838 2.520248 8 C 7.832738 6.356495 5.802762 4.339067 3.797683 9 C 8.827738 7.369882 6.592959 5.104599 4.301940 10 C 8.657994 7.269116 6.249977 4.820772 3.793618 11 C 7.459414 6.135232 5.003594 3.650778 2.512944 12 H 7.598079 6.391787 5.093156 3.928228 2.715591 13 H 9.587739 8.231480 7.125034 5.742351 4.655559 14 H 9.858507 8.388591 7.655796 6.163812 5.385469 15 H 8.226603 6.753251 6.417624 5.013320 4.662320 16 H 5.784995 4.323710 4.043476 2.754175 2.725910 17 C 5.290927 4.353221 3.058225 2.489746 1.493014 18 C 5.427726 4.729580 3.278429 3.153229 2.523133 19 C 6.214294 5.766148 4.411861 4.479445 3.802744 20 C 6.811719 6.390590 5.185032 5.155012 4.302664 21 C 6.709677 6.124381 5.053051 4.782351 3.791608 22 C 5.998458 5.169429 4.108368 3.575987 2.509829 23 H 6.267119 5.336249 4.487222 3.766673 2.706266 24 H 7.432075 6.895763 5.954322 5.661938 4.652887 25 H 7.597601 7.314697 6.153699 6.217057 5.386173 26 H 6.626853 6.326361 4.967144 5.202732 4.668528 27 H 5.270149 4.560978 3.043385 3.023276 2.728105 28 H 4.218233 2.727921 2.180612 1.083780 2.086040 29 H 2.848279 2.106185 1.100881 2.150296 3.186910 30 H 2.707672 2.150143 1.092203 2.162433 2.732034 31 O 2.384727 1.209282 2.406061 2.808219 3.993397 32 H 1.088322 2.146096 3.501219 4.672983 5.795190 33 H 1.093806 2.147904 2.878005 4.176782 5.018743 34 H 1.093737 2.157101 2.791425 4.234227 5.319254 6 7 8 9 10 6 C 0.000000 7 C 1.401493 0.000000 8 C 2.428000 1.389250 0.000000 9 C 2.811793 2.412057 1.391572 0.000000 10 C 2.428577 2.776307 2.402755 1.390856 0.000000 11 C 1.400831 2.403020 2.775134 2.411289 1.389793 12 H 2.151135 3.387275 3.857963 3.388714 2.142107 13 H 3.405591 3.860113 3.387627 2.149660 1.083826 14 H 3.895342 3.394349 2.151612 1.083550 2.151786 15 H 3.405346 2.143387 1.083812 2.149677 3.387052 16 H 2.150718 1.083118 2.143552 3.390622 3.859139 17 C 2.544402 3.761206 4.913583 5.162301 4.358540 18 C 3.649211 4.942655 6.073977 6.204358 5.239805 19 C 4.825815 6.138740 7.206594 7.216383 6.144868 20 C 5.152776 6.391102 7.379382 7.350020 6.305276 21 C 4.439894 5.532366 6.461688 6.495410 5.591974 22 C 3.120846 4.167038 5.167703 5.345173 4.573418 23 H 2.939505 3.692632 4.586999 4.852449 4.298642 24 H 5.132632 6.093619 6.910400 6.909843 6.073922 25 H 6.205614 7.440305 8.387983 8.294026 7.209330 26 H 5.717584 7.051653 8.115420 8.080708 6.955863 27 H 3.871404 5.119296 6.257087 6.414916 5.481345 28 H 2.626113 2.687653 3.940893 4.865527 4.837437 29 H 4.479927 5.097900 6.412532 7.118101 6.701804 30 H 4.202443 4.935295 6.314268 7.000554 6.513884 31 O 4.842626 4.661215 5.892766 7.050599 7.178824 32 H 6.961443 7.024777 8.321273 9.416992 9.379933 33 H 6.350669 6.700328 8.067595 9.007639 8.760129 34 H 6.660370 7.043120 8.398475 9.310272 9.036851 11 12 13 14 15 11 C 0.000000 12 H 1.082863 0.000000 13 H 2.143848 2.459877 0.000000 14 H 3.394373 4.283717 2.481384 0.000000 15 H 3.858838 4.941650 4.286524 2.479876 0.000000 16 H 3.386380 4.285406 4.942927 4.284929 2.462204 17 C 2.997605 2.699592 5.001619 6.216521 5.846710 18 C 3.870649 3.265077 5.722228 7.240205 7.041812 19 C 4.846653 4.075945 6.471405 8.209388 8.194791 20 C 5.110400 4.388930 6.589609 8.296411 8.342139 21 C 4.481983 3.978281 5.969878 7.420941 7.366623 22 C 3.398203 3.135542 5.141017 6.328160 6.058341 23 H 3.323005 3.365951 4.950820 5.788416 5.386248 24 H 5.121086 4.690781 6.396150 7.759445 7.757639 25 H 6.077556 5.300497 7.398121 9.202242 9.351946 26 H 5.677579 4.831789 7.206677 9.060355 9.116778 27 H 4.135320 3.569213 5.970707 7.447152 7.206424 28 H 3.885952 4.380010 5.820018 5.861682 4.458465 29 H 5.458073 5.445781 7.511263 8.165905 7.050989 30 H 5.187452 5.111000 7.321075 8.081312 7.003217 31 O 6.207951 6.657006 8.204877 8.002898 6.112526 32 H 8.251257 8.482868 10.352912 10.411181 8.589745 33 H 7.518912 7.583162 9.657909 10.053742 8.514004 34 H 7.793445 7.825777 9.913624 10.354186 8.858792 16 17 18 19 20 16 H 0.000000 17 C 4.054537 0.000000 18 C 5.242566 1.398887 0.000000 19 C 6.469969 2.428245 1.391596 0.000000 20 C 6.737710 2.809702 2.411140 1.390379 0.000000 21 C 5.867121 2.426554 2.775165 2.403659 1.391998 22 C 4.481370 1.399907 2.401709 2.776933 2.411888 23 H 3.976255 2.149164 3.384873 3.860220 3.391409 24 H 6.421663 3.404036 3.858893 3.387800 2.150298 25 H 7.796200 3.893218 3.394168 2.150421 1.083516 26 H 7.382078 3.405852 2.146714 1.083852 2.149163 27 H 5.385879 2.147879 1.083398 2.146214 3.390512 28 H 2.278735 3.460211 4.163945 5.519668 6.198183 29 H 4.790177 3.646838 3.494585 4.604382 5.602349 30 H 4.642345 2.678701 2.734572 3.637911 4.327702 31 O 3.788822 4.931565 5.539434 6.669937 7.218629 32 H 6.208435 6.244151 6.477132 7.279624 7.822360 33 H 6.057501 5.073773 5.205260 5.797551 6.230085 34 H 6.436157 5.564904 5.435394 6.170500 6.936591 21 22 23 24 25 21 C 0.000000 22 C 1.389498 0.000000 23 H 2.144626 1.083336 0.000000 24 H 1.083746 2.143960 2.464161 0.000000 25 H 2.152072 3.394402 4.286274 2.480859 0.000000 26 H 3.388269 3.860702 4.943954 4.286876 2.479358 27 H 3.858427 3.384721 4.281625 4.942153 4.286018 28 H 5.755654 4.476770 4.496839 6.589217 7.268798 29 H 5.702972 4.857129 5.366045 6.679043 6.525699 30 H 4.293822 3.569604 4.099794 5.184126 5.235179 31 O 6.772199 5.671019 5.626300 7.476864 8.188287 32 H 7.638433 6.888170 7.044865 8.299092 8.601016 33 H 6.125159 5.578634 5.870718 6.762803 6.934004 34 H 7.044406 6.419137 6.837610 7.849566 7.678306 26 27 28 29 30 26 H 0.000000 27 H 2.467019 0.000000 28 H 6.219539 3.927367 0.000000 29 H 4.945143 2.926016 2.641406 0.000000 30 H 4.200531 2.735802 3.083792 1.743465 0.000000 31 O 7.315547 5.395686 2.571763 2.996591 3.177938 32 H 7.709924 6.323069 4.809485 3.769051 3.744650 33 H 6.234767 5.235944 4.702909 3.331540 2.589482 34 H 6.412235 5.107414 4.592886 2.637576 2.897599 31 32 33 34 31 O 0.000000 32 H 2.526204 0.000000 33 H 3.064091 1.782629 0.000000 34 H 3.130049 1.786335 1.757630 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.565612 -1.635707 0.265125 2 6 0 -3.096367 -1.947050 0.071142 3 6 0 -2.275450 -0.865556 -0.634781 4 6 0 -0.799458 -1.099699 -0.570088 5 6 0 0.153971 -0.202148 -0.274509 6 6 0 1.575327 -0.632106 -0.147116 7 6 0 1.912086 -1.871875 0.413018 8 6 0 3.237051 -2.281082 0.496886 9 6 0 4.257181 -1.458491 0.028748 10 6 0 3.939844 -0.218818 -0.516219 11 6 0 2.614787 0.192756 -0.595949 12 1 0 2.381037 1.161637 -1.019296 13 1 0 4.726120 0.431981 -0.880786 14 1 0 5.290462 -1.777257 0.098014 15 1 0 3.474524 -3.241291 0.939891 16 1 0 1.127743 -2.508941 0.803015 17 6 0 -0.139552 1.245370 -0.056273 18 6 0 -0.769522 2.018602 -1.037158 19 6 0 -1.041566 3.366146 -0.821162 20 6 0 -0.690621 3.965182 0.383475 21 6 0 -0.056757 3.209732 1.365906 22 6 0 0.223896 1.867052 1.144209 23 1 0 0.727513 1.289162 1.909734 24 1 0 0.223360 3.668246 2.307078 25 1 0 -0.902322 5.014168 0.553227 26 1 0 -1.523140 3.948911 -1.597825 27 1 0 -1.031844 1.562372 -1.984149 28 1 0 -0.499709 -2.126339 -0.745419 29 1 0 -2.628320 -0.870494 -1.677564 30 1 0 -2.559725 0.111845 -0.238824 31 8 0 -2.612285 -2.992753 0.437930 32 1 0 -5.079356 -2.503490 0.674348 33 1 0 -4.678397 -0.788109 0.947232 34 1 0 -5.025092 -1.344233 -0.683655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4415524 0.3303052 0.2061917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.6636961084 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.14D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 8.07D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000163 0.000368 -0.000618 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -732.870031154 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -0.000225936 -0.000393556 -0.000098023 2 6 0.000413673 -0.000210874 -0.000064758 3 6 -0.000104194 0.000107946 -0.000184525 4 6 0.000149004 0.000075492 0.000362728 5 6 -0.000079396 0.000021178 0.000219165 6 6 0.000004783 0.000008675 -0.000097083 7 6 0.000267589 -0.000139034 -0.000202433 8 6 -0.000030291 -0.000071240 0.000101176 9 6 -0.000225941 0.000143016 0.000092837 10 6 0.000212184 -0.000078273 -0.000170364 11 6 -0.000246176 0.000189785 0.000049131 12 1 0.000164800 -0.000185074 -0.000030692 13 1 -0.000014811 0.000015822 0.000020226 14 1 0.000047167 -0.000037799 0.000007153 15 1 0.000000086 0.000028924 -0.000056720 16 1 -0.000102353 0.000029828 0.000035691 17 6 0.000017358 -0.000313229 -0.000396026 18 6 -0.000277239 0.000220968 0.000221824 19 6 0.000191844 0.000139545 -0.000033627 20 6 0.000074871 -0.000258779 -0.000109509 21 6 -0.000256747 0.000177856 0.000151195 22 6 0.000264447 -0.000043706 -0.000042772 23 1 -0.000155619 0.000163093 0.000050152 24 1 0.000035522 -0.000010795 -0.000007154 25 1 -0.000010323 0.000037439 -0.000007496 26 1 -0.000027544 -0.000016815 0.000012836 27 1 -0.000161631 -0.000134491 -0.000070119 28 1 -0.000053479 0.000025051 -0.000029728 29 1 0.000137234 -0.000062752 0.000025369 30 1 0.000066703 0.000008825 0.000013078 31 8 -0.000200575 0.000243170 0.000119851 32 1 0.000018437 0.000037971 0.000021980 33 1 -0.000018557 0.000164430 0.000081329 34 1 0.000125109 0.000117402 0.000015308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413673 RMS 0.000149895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615792 RMS 0.000112225 Search for a local minimum. Step number 14 out of a maximum of 180 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 9 10 11 12 13 14 DE= -2.34D-05 DEPred=-1.41D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 3.1350D+00 2.8190D-01 Trust test= 1.66D+00 RLast= 9.40D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00118 0.00262 0.00382 0.00520 0.01393 Eigenvalues --- 0.01525 0.01545 0.01902 0.01981 0.02023 Eigenvalues --- 0.02077 0.02096 0.02129 0.02153 0.02177 Eigenvalues --- 0.02233 0.02242 0.02255 0.02255 0.02265 Eigenvalues --- 0.02276 0.02279 0.02289 0.02465 0.02718 Eigenvalues --- 0.02943 0.03380 0.04813 0.06325 0.07102 Eigenvalues --- 0.07388 0.10176 0.13013 0.14120 0.15853 Eigenvalues --- 0.15915 0.15993 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16019 0.16051 Eigenvalues --- 0.16059 0.16393 0.21023 0.21965 0.21984 Eigenvalues --- 0.22028 0.22050 0.22098 0.23142 0.23616 Eigenvalues --- 0.24703 0.24918 0.25038 0.25338 0.29002 Eigenvalues --- 0.29461 0.30039 0.31114 0.32399 0.33988 Eigenvalues --- 0.34051 0.34264 0.34459 0.35043 0.35507 Eigenvalues --- 0.35512 0.35521 0.35533 0.35574 0.35616 Eigenvalues --- 0.35650 0.36296 0.36631 0.37157 0.37430 Eigenvalues --- 0.39440 0.40954 0.41324 0.42090 0.44320 Eigenvalues --- 0.45045 0.46370 0.46491 0.46782 0.47418 Eigenvalues --- 0.47611 0.47745 0.48162 0.52519 0.62580 Eigenvalues --- 1.00180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-2.77905279D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.42569 -1.45440 -0.04283 0.04050 0.03104 Iteration 1 RMS(Cart)= 0.01896514 RMS(Int)= 0.00044488 Iteration 2 RMS(Cart)= 0.00047226 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 -0.00006 0.00002 -0.00043 -0.00041 2.86129 R2 2.05663 -0.00001 0.00003 -0.00003 0.00000 2.05663 R3 2.06699 0.00008 0.00048 0.00013 0.00061 2.06760 R4 2.06686 -0.00007 -0.00028 -0.00018 -0.00046 2.06640 R5 2.89187 -0.00014 0.00065 -0.00091 -0.00026 2.89161 R6 2.28521 0.00029 0.00029 0.00005 0.00034 2.28555 R7 2.82674 0.00010 0.00074 -0.00024 0.00050 2.82724 R8 2.08036 0.00005 0.00052 -0.00029 0.00023 2.08059 R9 2.06397 0.00006 -0.00039 0.00047 0.00008 2.06404 R10 2.53674 -0.00041 0.00062 -0.00125 -0.00063 2.53611 R11 2.04805 0.00004 -0.00046 0.00059 0.00013 2.04818 R12 2.81648 -0.00026 0.00237 -0.00275 -0.00038 2.81610 R13 2.82139 -0.00026 -0.00032 -0.00020 -0.00053 2.82086 R14 2.64844 -0.00016 -0.00053 -0.00045 -0.00097 2.64746 R15 2.64719 -0.00006 -0.00009 0.00004 -0.00005 2.64713 R16 2.62530 0.00008 0.00082 -0.00016 0.00066 2.62596 R17 2.04680 0.00005 -0.00014 0.00032 0.00017 2.04697 R18 2.62969 -0.00002 -0.00063 0.00019 -0.00043 2.62926 R19 2.04811 -0.00000 -0.00001 -0.00000 -0.00001 2.04810 R20 2.62834 0.00018 0.00071 0.00013 0.00084 2.62917 R21 2.04761 -0.00001 -0.00004 0.00000 -0.00004 2.04757 R22 2.62633 -0.00008 -0.00063 0.00010 -0.00053 2.62580 R23 2.04813 -0.00000 0.00003 -0.00002 0.00001 2.04814 R24 2.04631 0.00022 0.00002 0.00060 0.00062 2.04693 R25 2.64351 -0.00035 0.00007 -0.00075 -0.00067 2.64284 R26 2.64544 0.00009 0.00107 -0.00038 0.00069 2.64613 R27 2.62973 0.00014 0.00003 0.00030 0.00033 2.63007 R28 2.04733 0.00020 -0.00023 0.00046 0.00023 2.04755 R29 2.62744 -0.00005 -0.00024 -0.00010 -0.00034 2.62710 R30 2.04818 -0.00001 -0.00002 -0.00000 -0.00002 2.04816 R31 2.63049 0.00023 0.00018 0.00033 0.00051 2.63101 R32 2.04755 -0.00000 -0.00008 0.00005 -0.00003 2.04752 R33 2.62577 -0.00012 -0.00023 -0.00016 -0.00039 2.62538 R34 2.04798 0.00000 -0.00001 0.00001 -0.00000 2.04798 R35 2.04721 0.00022 -0.00031 0.00070 0.00039 2.04760 A1 1.92008 -0.00001 0.00103 -0.00045 0.00056 1.92064 A2 1.91691 -0.00018 -0.00422 -0.00067 -0.00490 1.91201 A3 1.92971 0.00016 0.00296 0.00089 0.00385 1.93356 A4 1.91210 -0.00002 -0.00200 -0.00037 -0.00238 1.90972 A5 1.91810 0.00004 0.00234 0.00042 0.00274 1.92084 A6 1.86621 0.00001 -0.00019 0.00021 0.00002 1.86623 A7 2.02001 0.00008 0.00065 -0.00026 0.00040 2.02041 A8 2.12623 -0.00010 0.00040 -0.00048 -0.00006 2.12617 A9 2.13683 0.00002 -0.00096 0.00067 -0.00028 2.13655 A10 1.98095 0.00001 -0.00007 0.00011 0.00004 1.98099 A11 1.83572 0.00006 -0.00261 0.00124 -0.00137 1.83435 A12 1.90242 0.00004 0.00247 -0.00044 0.00204 1.90445 A13 1.93536 -0.00004 -0.00075 0.00021 -0.00053 1.93483 A14 1.96191 -0.00004 -0.00031 -0.00006 -0.00037 1.96154 A15 1.83795 -0.00004 0.00123 -0.00108 0.00016 1.83811 A16 2.22143 -0.00045 0.00154 -0.00287 -0.00133 2.22010 A17 1.99784 0.00018 -0.00150 0.00203 0.00053 1.99837 A18 2.06298 0.00027 -0.00014 0.00098 0.00084 2.06382 A19 2.09818 0.00026 -0.00264 0.00096 -0.00166 2.09652 A20 2.14219 -0.00062 0.00202 -0.00172 0.00031 2.14250 A21 2.04281 0.00036 0.00058 0.00076 0.00135 2.04417 A22 2.11590 -0.00006 -0.00021 -0.00069 -0.00090 2.11500 A23 2.10644 0.00003 0.00051 -0.00025 0.00026 2.10670 A24 2.06082 0.00003 -0.00030 0.00091 0.00061 2.06143 A25 2.11047 0.00003 0.00028 -0.00043 -0.00014 2.11033 A26 2.08313 0.00009 0.00068 -0.00029 0.00039 2.08352 A27 2.08939 -0.00012 -0.00092 0.00069 -0.00023 2.08916 A28 2.09987 -0.00000 -0.00012 -0.00003 -0.00015 2.09971 A29 2.08818 -0.00006 -0.00016 -0.00023 -0.00039 2.08779 A30 2.09508 0.00006 0.00028 0.00025 0.00054 2.09562 A31 2.08452 -0.00008 -0.00027 0.00026 -0.00001 2.08451 A32 2.09863 0.00010 0.00090 -0.00018 0.00072 2.09935 A33 2.09998 -0.00002 -0.00062 -0.00007 -0.00069 2.09929 A34 2.09897 0.00001 0.00014 -0.00012 0.00003 2.09900 A35 2.09610 -0.00004 -0.00092 0.00029 -0.00062 2.09547 A36 2.08812 0.00002 0.00078 -0.00018 0.00060 2.08871 A37 2.11146 0.00001 0.00025 -0.00054 -0.00029 2.11118 A38 2.08512 0.00003 0.00023 -0.00023 -0.00000 2.08511 A39 2.08657 -0.00004 -0.00050 0.00077 0.00027 2.08684 A40 2.11993 -0.00022 0.00169 -0.00091 0.00078 2.12071 A41 2.10002 0.00006 -0.00046 -0.00021 -0.00067 2.09935 A42 2.06321 0.00016 -0.00121 0.00111 -0.00010 2.06310 A43 2.11117 -0.00004 0.00059 -0.00052 0.00007 2.11124 A44 2.08194 -0.00005 0.00035 -0.00036 -0.00001 2.08193 A45 2.08992 0.00010 -0.00096 0.00091 -0.00005 2.08986 A46 2.09710 -0.00002 0.00030 -0.00020 0.00009 2.09719 A47 2.09012 -0.00002 -0.00033 0.00006 -0.00027 2.08985 A48 2.09595 0.00004 0.00003 0.00015 0.00018 2.09613 A49 2.08587 0.00001 -0.00034 0.00030 -0.00003 2.08584 A50 2.09848 0.00003 0.00019 -0.00003 0.00016 2.09864 A51 2.09880 -0.00004 0.00016 -0.00028 -0.00012 2.09868 A52 2.09878 -0.00006 -0.00002 -0.00012 -0.00014 2.09864 A53 2.09556 -0.00001 -0.00011 -0.00009 -0.00019 2.09537 A54 2.08884 0.00007 0.00013 0.00021 0.00034 2.08918 A55 2.11006 -0.00005 0.00071 -0.00058 0.00013 2.11019 A56 2.08263 -0.00000 0.00048 -0.00069 -0.00021 2.08241 A57 2.09049 0.00005 -0.00119 0.00127 0.00008 2.09057 D1 3.03472 0.00003 -0.03369 -0.00580 -0.03949 2.99524 D2 -0.09123 0.00001 -0.04303 -0.00112 -0.04415 -0.13539 D3 -1.14245 -0.00011 -0.03822 -0.00698 -0.04518 -1.18763 D4 2.01478 -0.00014 -0.04755 -0.00230 -0.04985 1.96493 D5 0.91294 -0.00011 -0.03925 -0.00660 -0.04585 0.86709 D6 -2.21302 -0.00014 -0.04858 -0.00193 -0.05052 -2.26354 D7 2.94910 -0.00001 -0.02581 0.00530 -0.02050 2.92860 D8 -1.21549 -0.00001 -0.02853 0.00647 -0.02206 -1.23755 D9 0.74803 -0.00001 -0.02730 0.00565 -0.02165 0.72638 D10 -0.20823 0.00001 -0.01639 0.00059 -0.01580 -0.22403 D11 1.91036 0.00001 -0.01911 0.00175 -0.01736 1.89300 D12 -2.40931 0.00002 -0.01788 0.00093 -0.01695 -2.42626 D13 -2.34552 -0.00006 -0.00574 -0.00049 -0.00622 -2.35174 D14 0.74846 -0.00003 -0.00833 0.00309 -0.00523 0.74323 D15 1.87584 -0.00012 -0.00184 -0.00229 -0.00413 1.87171 D16 -1.31336 -0.00008 -0.00443 0.00129 -0.00314 -1.31650 D17 -0.17633 -0.00003 -0.00270 -0.00104 -0.00374 -0.18007 D18 2.91766 0.00001 -0.00529 0.00254 -0.00275 2.91490 D19 3.05529 0.00004 -0.00043 0.00352 0.00309 3.05838 D20 -0.08334 -0.00000 0.00151 0.00232 0.00382 -0.07952 D21 -0.03713 0.00001 0.00227 -0.00019 0.00208 -0.03505 D22 3.10742 -0.00004 0.00421 -0.00139 0.00281 3.11023 D23 -0.63752 -0.00001 -0.01230 0.00596 -0.00633 -0.64385 D24 2.49550 -0.00003 -0.01125 0.00175 -0.00950 2.48601 D25 2.50128 0.00003 -0.01411 0.00709 -0.00702 2.49426 D26 -0.64888 0.00001 -0.01306 0.00287 -0.01019 -0.65907 D27 -1.00120 0.00003 -0.00732 0.00101 -0.00631 -1.00751 D28 2.14949 0.00001 -0.01064 0.00219 -0.00845 2.14104 D29 2.14326 -0.00001 -0.00543 -0.00016 -0.00559 2.13767 D30 -0.98923 -0.00004 -0.00875 0.00102 -0.00773 -0.99696 D31 3.11211 0.00000 0.00119 -0.00224 -0.00104 3.11106 D32 -0.05095 -0.00000 0.00343 -0.00347 -0.00003 -0.05098 D33 -0.02114 0.00002 0.00017 0.00188 0.00205 -0.01909 D34 3.09899 0.00002 0.00241 0.00065 0.00306 3.10205 D35 -3.10817 -0.00001 -0.00019 0.00113 0.00093 -3.10724 D36 0.02382 -0.00004 -0.00141 0.00081 -0.00060 0.02321 D37 0.02512 -0.00003 0.00082 -0.00297 -0.00215 0.02297 D38 -3.12608 -0.00006 -0.00040 -0.00329 -0.00368 -3.12976 D39 0.00525 0.00000 -0.00068 0.00026 -0.00042 0.00483 D40 3.13467 -0.00001 -0.00071 -0.00025 -0.00096 3.13371 D41 -3.11480 0.00000 -0.00295 0.00151 -0.00144 -3.11624 D42 0.01462 -0.00001 -0.00298 0.00099 -0.00198 0.01264 D43 0.00724 -0.00002 0.00021 -0.00138 -0.00117 0.00607 D44 3.13771 -0.00000 0.00108 -0.00070 0.00038 3.13808 D45 -3.12213 -0.00001 0.00024 -0.00086 -0.00062 -3.12275 D46 0.00833 0.00002 0.00111 -0.00018 0.00093 0.00926 D47 -0.00330 0.00002 0.00077 0.00030 0.00107 -0.00222 D48 3.13773 0.00002 0.00025 0.00125 0.00150 3.13923 D49 -3.13375 -0.00001 -0.00011 -0.00037 -0.00048 -3.13424 D50 0.00727 -0.00000 -0.00063 0.00057 -0.00005 0.00722 D51 -0.01323 0.00001 -0.00130 0.00192 0.00062 -0.01261 D52 3.13798 0.00004 -0.00009 0.00225 0.00216 3.14013 D53 3.12893 0.00000 -0.00079 0.00098 0.00019 3.12912 D54 -0.00305 0.00004 0.00042 0.00130 0.00173 -0.00132 D55 3.13836 -0.00002 -0.00115 -0.00014 -0.00129 3.13707 D56 -0.02247 0.00001 -0.00233 0.00173 -0.00060 -0.02307 D57 -0.01214 0.00001 0.00211 -0.00130 0.00080 -0.01134 D58 3.11021 0.00003 0.00093 0.00056 0.00149 3.11170 D59 -3.12900 0.00001 0.00159 -0.00053 0.00106 -3.12794 D60 0.00875 -0.00002 0.00076 -0.00138 -0.00062 0.00813 D61 0.02140 -0.00001 -0.00164 0.00063 -0.00101 0.02039 D62 -3.12403 -0.00004 -0.00247 -0.00023 -0.00270 -3.12673 D63 -0.00268 0.00000 -0.00116 0.00111 -0.00005 -0.00273 D64 3.13282 0.00000 -0.00176 0.00149 -0.00027 3.13255 D65 -3.12495 -0.00002 0.00001 -0.00075 -0.00074 -3.12569 D66 0.01055 -0.00002 -0.00059 -0.00038 -0.00097 0.00958 D67 0.00858 -0.00001 -0.00028 -0.00023 -0.00050 0.00808 D68 -3.14100 0.00001 0.00152 -0.00063 0.00089 -3.14011 D69 -3.12690 -0.00001 0.00032 -0.00060 -0.00028 -3.12718 D70 0.00670 0.00001 0.00212 -0.00100 0.00112 0.00782 D71 0.00060 0.00001 0.00073 -0.00044 0.00029 0.00090 D72 3.13849 0.00002 0.00018 0.00046 0.00064 3.13913 D73 -3.13299 -0.00002 -0.00106 -0.00004 -0.00111 -3.13410 D74 0.00489 -0.00001 -0.00161 0.00086 -0.00076 0.00414 D75 -0.01589 0.00001 0.00024 0.00025 0.00048 -0.01541 D76 3.12956 0.00004 0.00107 0.00111 0.00218 3.13174 D77 3.12939 -0.00000 0.00079 -0.00065 0.00014 3.12953 D78 -0.00834 0.00003 0.00162 0.00021 0.00183 -0.00651 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.131328 0.001800 NO RMS Displacement 0.018978 0.001200 NO Predicted change in Energy=-1.400259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510113 0.630761 -0.024212 2 6 0 0.181509 0.310452 1.418705 3 6 0 1.258356 -0.453415 2.192230 4 6 0 1.018423 -0.491899 3.668476 5 6 0 1.915269 -0.271974 4.642337 6 6 0 1.480525 -0.246351 6.067497 7 6 0 0.246055 0.301763 6.439511 8 6 0 -0.169624 0.290327 7.765431 9 6 0 0.641431 -0.263984 8.750705 10 6 0 1.875826 -0.800423 8.398262 11 6 0 2.293516 -0.784905 7.073106 12 1 0 3.257302 -1.204423 6.811528 13 1 0 2.516732 -1.232813 9.157846 14 1 0 0.318399 -0.269798 9.784945 15 1 0 -1.125473 0.726778 8.030949 16 1 0 -0.382601 0.756924 5.683891 17 6 0 3.364352 -0.040660 4.368632 18 6 0 4.136402 -0.979313 3.676712 19 6 0 5.485445 -0.749634 3.423025 20 6 0 6.086936 0.426935 3.854937 21 6 0 5.332301 1.367646 4.550641 22 6 0 3.988395 1.131764 4.812202 23 1 0 3.410422 1.864885 5.362241 24 1 0 5.792780 2.286860 4.893433 25 1 0 7.136744 0.607740 3.656976 26 1 0 6.067136 -1.494435 2.892347 27 1 0 3.678067 -1.905162 3.349996 28 1 0 -0.010578 -0.680628 3.951797 29 1 0 1.250757 -1.469058 1.767237 30 1 0 2.238687 -0.042729 1.940659 31 8 0 -0.872109 0.630473 1.918975 32 1 0 -0.366276 1.037872 -0.524862 33 1 0 1.322727 1.362491 -0.060912 34 1 0 0.861322 -0.261668 -0.549521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514129 0.000000 3 C 2.578357 1.530175 0.000000 4 C 3.892903 2.530941 1.496112 0.000000 5 C 4.956417 3.706338 2.543123 1.342052 0.000000 6 C 6.230565 4.858882 3.887148 2.455429 1.490215 7 C 6.477475 5.021228 4.431077 2.984139 2.518985 8 C 7.826651 6.356463 5.801107 4.336862 3.796930 9 C 8.821393 7.368835 6.590149 5.101286 4.301327 10 C 8.651677 7.267665 6.246319 4.816762 3.793124 11 C 7.453627 6.134544 5.000439 3.647358 2.512928 12 H 7.592252 6.390452 5.088979 3.924161 2.715862 13 H 9.581733 8.229777 7.121149 5.738211 4.655620 14 H 9.852275 8.387455 7.652878 6.160402 5.384832 15 H 8.220096 6.753021 6.416084 5.011251 4.661149 16 H 5.778866 4.325432 4.043433 2.753965 2.724641 17 C 5.281531 4.353830 3.056519 2.489421 1.492736 18 C 5.425785 4.733208 3.280762 3.155856 2.523131 19 C 6.208291 5.768260 4.412582 4.481178 3.802767 20 C 6.796345 6.389277 5.182161 5.154498 4.302474 21 C 6.687733 6.120240 5.047315 4.779714 3.791156 22 C 5.978324 5.165535 4.102457 3.572832 2.509420 23 H 6.240892 5.328566 4.478267 3.760975 2.705533 24 H 7.404895 6.889578 5.946983 5.658313 4.652502 25 H 7.580496 7.312559 6.150363 6.216365 5.385966 26 H 6.625955 6.330074 4.969733 5.205473 4.668498 27 H 5.277510 4.567794 3.050079 3.028604 2.728535 28 H 4.218946 2.726846 2.181260 1.083851 2.086320 29 H 2.857811 2.105094 1.101002 2.150239 3.184460 30 H 2.702273 2.151547 1.092245 2.162441 2.730607 31 O 2.384641 1.209460 2.405902 2.809731 4.000073 32 H 1.088323 2.146314 3.499423 4.673508 5.798369 33 H 1.094128 2.144395 2.894531 4.176087 5.014293 34 H 1.093493 2.159486 2.776977 4.227196 5.297763 6 7 8 9 10 6 C 0.000000 7 C 1.400978 0.000000 8 C 2.427755 1.389598 0.000000 9 C 2.811405 2.412055 1.391343 0.000000 10 C 2.428111 2.776269 2.402931 1.391299 0.000000 11 C 1.400802 2.402995 2.775337 2.411448 1.389512 12 H 2.151377 3.387418 3.858501 3.389338 2.142292 13 H 3.405450 3.860083 3.387519 2.149685 1.083831 14 H 3.894934 3.394679 2.151824 1.083529 2.151751 15 H 3.404901 2.143456 1.083807 2.149793 3.387485 16 H 2.150569 1.083209 2.143800 3.390611 3.859226 17 C 2.545045 3.758932 4.912919 5.163984 4.362437 18 C 3.647844 4.940548 6.072188 6.202574 5.237866 19 C 4.825548 6.136435 7.205401 7.216959 6.146943 20 C 5.154392 6.388395 7.379374 7.355232 6.315193 21 C 4.443199 5.529361 6.462713 6.504384 5.608202 22 C 3.124801 4.164391 5.169013 5.353699 4.588695 23 H 2.946049 3.690133 4.590346 4.866321 4.321605 24 H 5.137230 6.090741 6.912653 6.922554 6.095709 25 H 6.207487 7.437589 8.388275 8.300306 7.220802 26 H 5.716318 7.049375 8.113538 8.079149 6.954411 27 H 3.868547 5.118039 6.254675 6.409546 5.472980 28 H 2.624532 2.686945 3.938509 4.860887 4.831554 29 H 4.476610 5.096605 6.410245 7.112827 6.693898 30 H 4.200840 4.932436 6.311802 6.998350 6.512019 31 O 4.849117 4.668360 5.898324 7.054317 7.181905 32 H 6.965565 7.029886 8.326251 9.420533 9.382350 33 H 6.338033 6.673820 8.039172 8.986333 8.748814 34 H 6.645944 7.038649 8.396783 9.302825 9.021213 11 12 13 14 15 11 C 0.000000 12 H 1.083190 0.000000 13 H 2.143966 2.460581 0.000000 14 H 3.394185 4.283910 2.480588 0.000000 15 H 3.859033 4.942190 4.286671 2.480813 0.000000 16 H 3.386555 4.285713 4.943030 4.285348 2.462002 17 C 3.002460 2.708052 5.007620 6.218261 5.844660 18 C 3.869046 3.263520 5.721051 7.238168 7.039706 19 C 4.848994 4.080859 6.475715 8.209910 8.192496 20 C 5.120079 4.405632 6.604693 8.302196 8.339534 21 C 4.497834 4.004094 5.993009 7.430906 7.363837 22 C 3.414370 3.160629 5.161554 6.337304 6.056071 23 H 3.346031 3.397724 4.980064 5.803257 5.384388 24 H 5.141163 4.721949 6.426960 7.773818 7.755005 25 H 6.088207 5.318384 7.415641 9.209338 9.349334 26 H 5.676476 4.831072 7.206268 9.058456 9.114420 27 H 4.127167 3.556724 5.960862 7.441126 7.205028 28 H 3.881017 4.373952 5.813359 5.856844 4.456822 29 H 5.450473 5.435174 7.501973 8.160340 7.049983 30 H 5.186120 5.110036 7.319931 8.079102 7.000096 31 O 6.212048 6.660026 8.207151 8.006328 6.117982 32 H 8.253855 8.484151 10.354834 10.414936 8.595060 33 H 7.513186 7.586967 9.651257 10.030650 8.477973 34 H 7.773635 7.798368 9.895275 10.348721 8.862779 16 17 18 19 20 16 H 0.000000 17 C 4.050394 0.000000 18 C 5.240674 1.398530 0.000000 19 C 6.466467 2.428138 1.391772 0.000000 20 C 6.731186 2.809803 2.411200 1.390200 0.000000 21 C 5.858100 2.426783 2.775273 2.403715 1.392269 22 C 4.472801 1.400272 2.401643 2.776802 2.411849 23 H 3.964601 2.149530 3.384896 3.860310 3.391665 24 H 6.410995 3.404413 3.859001 3.387750 2.150423 25 H 7.789171 3.893305 3.394287 2.150345 1.083502 26 H 7.379731 3.405572 2.146698 1.083841 2.149101 27 H 5.387280 2.147651 1.083517 2.146438 3.390619 28 H 2.281469 3.460269 4.166812 5.521832 6.198045 29 H 4.791975 3.643468 3.494694 4.603454 5.598384 30 H 4.639221 2.676225 2.737223 3.638484 4.323663 31 O 3.798710 4.939518 5.546731 6.677227 7.226181 32 H 6.215127 6.247167 6.480460 7.281733 7.823032 33 H 6.023090 5.075227 5.231696 5.824699 6.237534 34 H 6.437414 5.522883 5.394646 6.115697 6.868804 21 22 23 24 25 21 C 0.000000 22 C 1.389294 0.000000 23 H 2.144658 1.083541 0.000000 24 H 1.083745 2.143980 2.464442 0.000000 25 H 2.152234 3.394297 4.286469 2.480828 0.000000 26 H 3.388426 3.860561 4.944041 4.286935 2.479488 27 H 3.858667 3.384859 4.281824 4.942394 4.286183 28 H 5.753294 4.474019 4.491350 6.585714 7.268495 29 H 5.696773 4.850850 5.357554 6.671581 6.521429 30 H 4.286211 3.561835 4.088909 5.174691 5.230661 31 O 6.779660 5.678605 5.632045 7.484101 8.195297 32 H 7.638276 6.888848 7.043109 8.297702 8.600470 33 H 6.110903 5.559341 5.832793 6.736570 6.942272 34 H 6.975383 6.361471 6.780050 7.774318 7.604696 26 27 28 29 30 26 H 0.000000 27 H 2.466939 0.000000 28 H 6.222806 3.932906 0.000000 29 H 4.946111 2.930382 2.642895 0.000000 30 H 4.203591 2.743483 3.083956 1.743701 0.000000 31 O 7.322281 5.401978 2.567798 2.989585 3.182880 32 H 7.712242 6.327138 4.808351 3.762075 3.745975 33 H 6.276399 5.278207 4.696155 3.371198 2.611497 34 H 6.361341 5.083439 4.604085 2.641366 2.854131 31 32 33 34 31 O 0.000000 32 H 2.528671 0.000000 33 H 3.045178 1.781392 0.000000 34 H 3.145500 1.787850 1.757704 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.552184 -1.645742 0.276629 2 6 0 -3.086959 -1.961651 0.062370 3 6 0 -2.267866 -0.875219 -0.637763 4 6 0 -0.790921 -1.103552 -0.568135 5 6 0 0.156792 -0.200271 -0.273132 6 6 0 1.579630 -0.624108 -0.144163 7 6 0 1.920109 -1.858274 0.424737 8 6 0 3.246563 -2.263636 0.509501 9 6 0 4.263495 -1.442352 0.032871 10 6 0 3.941672 -0.208166 -0.522943 11 6 0 2.615663 0.199195 -0.603569 12 1 0 2.378005 1.162925 -1.037209 13 1 0 4.725910 0.440650 -0.895366 14 1 0 5.297913 -1.757351 0.102090 15 1 0 3.486837 -3.219482 0.960350 16 1 0 1.138045 -2.494918 0.820213 17 6 0 -0.144908 1.245531 -0.056579 18 6 0 -0.771858 2.016692 -1.040515 19 6 0 -1.052668 3.362621 -0.824535 20 6 0 -0.713638 3.961798 0.383232 21 6 0 -0.083206 3.208071 1.369571 22 6 0 0.205873 1.867370 1.148009 23 1 0 0.704940 1.290165 1.917312 24 1 0 0.187082 3.666784 2.313515 25 1 0 -0.932858 5.009169 0.553331 26 1 0 -1.531596 3.943749 -1.604042 27 1 0 -1.025643 1.560279 -1.989878 28 1 0 -0.486160 -2.129419 -0.739745 29 1 0 -2.616661 -0.881245 -1.682039 30 1 0 -2.556955 0.101163 -0.242663 31 8 0 -2.603201 -3.012891 0.414033 32 1 0 -5.074438 -2.527909 0.641974 33 1 0 -4.649340 -0.836944 1.007056 34 1 0 -5.013003 -1.294338 -0.650673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4412421 0.3303391 0.2062803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.6164798761 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.16D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 8.17D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000076 0.000486 -0.002157 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -732.870050399 A.U. after 11 cycles NFock= 11 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 -0.000107457 -0.000413846 -0.000076076 2 6 0.000338937 0.000176109 0.000171081 3 6 -0.000194478 0.000027687 -0.000102621 4 6 0.000118649 -0.000003173 -0.000103475 5 6 -0.000236749 -0.000023105 0.000318143 6 6 0.000127164 -0.000141604 -0.000183231 7 6 -0.000029008 0.000005612 0.000152003 8 6 -0.000004305 0.000040795 -0.000096510 9 6 0.000048133 -0.000058052 0.000055090 10 6 -0.000060971 0.000009813 0.000061163 11 6 0.000023500 0.000171545 -0.000071020 12 1 0.000046207 -0.000005781 0.000014925 13 1 0.000014766 0.000005435 -0.000017783 14 1 0.000003034 0.000017306 0.000003468 15 1 -0.000013609 -0.000016052 -0.000016535 16 1 -0.000017555 0.000046531 0.000074541 17 6 0.000207841 0.000046412 -0.000269769 18 6 -0.000198852 0.000022969 0.000140651 19 6 0.000118330 0.000034962 -0.000004776 20 6 -0.000003507 -0.000084063 -0.000061171 21 6 -0.000086762 0.000056804 0.000042350 22 6 -0.000008667 -0.000118150 0.000018395 23 1 -0.000069211 0.000035947 0.000068982 24 1 0.000012415 -0.000001055 -0.000008266 25 1 0.000007731 0.000011289 0.000025423 26 1 -0.000015020 0.000000500 -0.000012155 27 1 -0.000126199 -0.000088951 -0.000045038 28 1 0.000026336 -0.000035389 -0.000072024 29 1 0.000149146 -0.000048046 0.000032318 30 1 -0.000021015 0.000035775 -0.000062069 31 8 -0.000065037 0.000047913 -0.000032478 32 1 0.000003595 0.000033246 -0.000000287 33 1 -0.000049562 0.000114991 0.000067378 34 1 0.000062179 0.000095627 -0.000010629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413846 RMS 0.000104460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732642 RMS 0.000101760 Search for a local minimum. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.92D-05 DEPred=-1.40D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 3.1350D+00 3.7595D-01 Trust test= 1.37D+00 RLast= 1.25D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00095 0.00239 0.00347 0.00515 0.01377 Eigenvalues --- 0.01528 0.01551 0.01877 0.01978 0.02013 Eigenvalues --- 0.02075 0.02094 0.02113 0.02153 0.02177 Eigenvalues --- 0.02233 0.02242 0.02254 0.02259 0.02265 Eigenvalues --- 0.02271 0.02280 0.02289 0.02499 0.02803 Eigenvalues --- 0.03013 0.03584 0.04841 0.06327 0.06989 Eigenvalues --- 0.07409 0.10145 0.13229 0.14189 0.15619 Eigenvalues --- 0.15896 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.16007 0.16010 0.16017 0.16051 Eigenvalues --- 0.16059 0.16439 0.21198 0.21912 0.21990 Eigenvalues --- 0.22026 0.22059 0.22095 0.23186 0.23552 Eigenvalues --- 0.24309 0.24928 0.25075 0.25295 0.29001 Eigenvalues --- 0.29270 0.30822 0.31211 0.32398 0.33995 Eigenvalues --- 0.34085 0.34238 0.34447 0.35042 0.35510 Eigenvalues --- 0.35513 0.35520 0.35533 0.35570 0.35616 Eigenvalues --- 0.35676 0.36324 0.36792 0.37134 0.37434 Eigenvalues --- 0.39309 0.40849 0.41199 0.41910 0.43838 Eigenvalues --- 0.44914 0.46458 0.46735 0.47180 0.47437 Eigenvalues --- 0.47477 0.48108 0.50107 0.52871 0.59662 Eigenvalues --- 1.00168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-1.70856222D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50382 0.25713 -1.15530 0.48780 -0.10694 RFO-DIIS coefs: 0.01349 Iteration 1 RMS(Cart)= 0.01376181 RMS(Int)= 0.00026305 Iteration 2 RMS(Cart)= 0.00027133 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86129 -0.00004 0.00004 -0.00028 -0.00025 2.86104 R2 2.05663 0.00001 -0.00003 0.00005 0.00002 2.05665 R3 2.06760 0.00004 0.00053 -0.00004 0.00049 2.06809 R4 2.06640 -0.00005 -0.00038 -0.00008 -0.00045 2.06595 R5 2.89161 -0.00016 -0.00066 -0.00036 -0.00102 2.89059 R6 2.28555 0.00006 0.00065 -0.00027 0.00038 2.28592 R7 2.82724 0.00003 0.00111 -0.00043 0.00068 2.82792 R8 2.08059 0.00003 0.00027 -0.00023 0.00004 2.08064 R9 2.06404 0.00001 0.00013 0.00010 0.00023 2.06427 R10 2.53611 -0.00004 0.00044 -0.00044 0.00000 2.53611 R11 2.04818 -0.00004 -0.00036 0.00022 -0.00014 2.04804 R12 2.81610 -0.00006 0.00124 -0.00146 -0.00022 2.81587 R13 2.82086 -0.00015 -0.00047 0.00034 -0.00013 2.82073 R14 2.64746 0.00012 -0.00036 0.00015 -0.00021 2.64725 R15 2.64713 -0.00002 0.00013 -0.00007 0.00006 2.64719 R16 2.62596 -0.00006 0.00066 -0.00040 0.00026 2.62621 R17 2.04697 -0.00002 -0.00011 0.00009 -0.00002 2.04695 R18 2.62926 0.00004 -0.00049 0.00027 -0.00023 2.62903 R19 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R20 2.62917 -0.00005 0.00077 -0.00039 0.00038 2.62955 R21 2.04757 0.00000 -0.00009 0.00006 -0.00003 2.04755 R22 2.62580 0.00005 -0.00059 0.00035 -0.00024 2.62556 R23 2.04814 -0.00001 0.00004 -0.00004 -0.00001 2.04814 R24 2.04693 0.00004 0.00013 0.00008 0.00021 2.04715 R25 2.64284 -0.00018 -0.00068 -0.00005 -0.00073 2.64211 R26 2.64613 -0.00013 0.00114 -0.00070 0.00044 2.64657 R27 2.63007 0.00008 0.00045 -0.00000 0.00045 2.63052 R28 2.04755 0.00014 0.00008 0.00013 0.00021 2.04776 R29 2.62710 0.00001 -0.00063 0.00027 -0.00036 2.62673 R30 2.04816 -0.00000 -0.00002 -0.00000 -0.00002 2.04815 R31 2.63101 0.00011 0.00083 -0.00025 0.00058 2.63158 R32 2.04752 0.00000 -0.00005 0.00005 -0.00000 2.04752 R33 2.62538 -0.00004 -0.00066 0.00022 -0.00044 2.62494 R34 2.04798 0.00000 -0.00005 0.00005 -0.00000 2.04798 R35 2.04760 0.00010 0.00009 0.00017 0.00026 2.04785 A1 1.92064 -0.00000 0.00037 -0.00020 0.00016 1.92080 A2 1.91201 -0.00014 -0.00354 -0.00001 -0.00356 1.90845 A3 1.93356 0.00015 0.00298 0.00025 0.00323 1.93679 A4 1.90972 -0.00002 -0.00194 -0.00021 -0.00216 1.90756 A5 1.92084 0.00000 0.00212 -0.00013 0.00197 1.92281 A6 1.86623 0.00002 -0.00008 0.00031 0.00024 1.86646 A7 2.02041 0.00000 0.00139 -0.00083 0.00055 2.02096 A8 2.12617 -0.00008 -0.00042 -0.00017 -0.00059 2.12558 A9 2.13655 0.00007 -0.00087 0.00094 0.00007 2.13662 A10 1.98099 0.00005 0.00009 0.00026 0.00036 1.98135 A11 1.83435 0.00008 0.00056 0.00002 0.00059 1.83494 A12 1.90445 -0.00008 0.00063 -0.00063 0.00000 1.90445 A13 1.93483 -0.00006 0.00039 -0.00022 0.00018 1.93501 A14 1.96154 0.00004 -0.00137 0.00104 -0.00033 1.96121 A15 1.83811 -0.00004 -0.00021 -0.00062 -0.00084 1.83727 A16 2.22010 -0.00029 -0.00038 -0.00029 -0.00067 2.21943 A17 1.99837 0.00007 -0.00113 0.00058 -0.00055 1.99782 A18 2.06382 0.00021 0.00148 -0.00023 0.00125 2.06508 A19 2.09652 0.00073 0.00029 0.00068 0.00097 2.09749 A20 2.14250 -0.00059 -0.00085 -0.00041 -0.00126 2.14124 A21 2.04417 -0.00014 0.00054 -0.00026 0.00029 2.04446 A22 2.11500 0.00027 0.00025 0.00023 0.00049 2.11548 A23 2.10670 -0.00017 0.00050 -0.00054 -0.00004 2.10666 A24 2.06143 -0.00009 -0.00075 0.00032 -0.00043 2.06100 A25 2.11033 0.00004 0.00053 -0.00020 0.00033 2.11065 A26 2.08352 0.00006 0.00148 -0.00057 0.00090 2.08442 A27 2.08916 -0.00010 -0.00199 0.00076 -0.00122 2.08794 A28 2.09971 0.00002 0.00006 0.00000 0.00006 2.09977 A29 2.08779 -0.00003 -0.00069 0.00020 -0.00049 2.08729 A30 2.09562 0.00000 0.00063 -0.00020 0.00043 2.09605 A31 2.08451 -0.00004 -0.00057 0.00020 -0.00037 2.08414 A32 2.09935 0.00001 0.00129 -0.00063 0.00066 2.10000 A33 2.09929 0.00002 -0.00071 0.00042 -0.00029 2.09900 A34 2.09900 0.00002 0.00024 -0.00007 0.00017 2.09917 A35 2.09547 0.00001 -0.00093 0.00058 -0.00035 2.09512 A36 2.08871 -0.00003 0.00068 -0.00051 0.00018 2.08889 A37 2.11118 0.00005 0.00049 -0.00026 0.00024 2.11142 A38 2.08511 -0.00000 0.00047 -0.00022 0.00025 2.08536 A39 2.08684 -0.00005 -0.00098 0.00048 -0.00050 2.08635 A40 2.12071 -0.00028 0.00127 -0.00109 0.00018 2.12089 A41 2.09935 0.00007 -0.00085 0.00052 -0.00033 2.09902 A42 2.06310 0.00021 -0.00040 0.00054 0.00014 2.06324 A43 2.11124 -0.00008 0.00029 -0.00031 -0.00002 2.11122 A44 2.08193 -0.00003 0.00007 -0.00008 -0.00001 2.08193 A45 2.08986 0.00011 -0.00037 0.00040 0.00003 2.08990 A46 2.09719 -0.00005 0.00004 -0.00008 -0.00004 2.09715 A47 2.08985 0.00001 -0.00027 0.00006 -0.00020 2.08965 A48 2.09613 0.00004 0.00022 0.00002 0.00024 2.09637 A49 2.08584 0.00003 -0.00000 0.00005 0.00005 2.08588 A50 2.09864 0.00001 0.00020 0.00005 0.00025 2.09889 A51 2.09868 -0.00003 -0.00019 -0.00011 -0.00029 2.09839 A52 2.09864 -0.00002 -0.00016 0.00004 -0.00012 2.09851 A53 2.09537 -0.00000 -0.00044 0.00012 -0.00032 2.09505 A54 2.08918 0.00003 0.00060 -0.00016 0.00044 2.08962 A55 2.11019 -0.00009 0.00025 -0.00027 -0.00002 2.11018 A56 2.08241 0.00001 -0.00006 -0.00010 -0.00016 2.08225 A57 2.09057 0.00007 -0.00020 0.00037 0.00017 2.09074 D1 2.99524 -0.00001 -0.02351 -0.00386 -0.02737 2.96787 D2 -0.13539 0.00005 -0.03172 0.00135 -0.03038 -0.16576 D3 -1.18763 -0.00013 -0.02793 -0.00425 -0.03216 -1.21979 D4 1.96493 -0.00007 -0.03613 0.00096 -0.03517 1.92976 D5 0.86709 -0.00011 -0.02839 -0.00373 -0.03213 0.83496 D6 -2.26354 -0.00005 -0.03660 0.00147 -0.03514 -2.29867 D7 2.92860 0.00005 -0.00703 0.00490 -0.00213 2.92648 D8 -1.23755 0.00005 -0.00609 0.00480 -0.00129 -1.23884 D9 0.72638 0.00002 -0.00580 0.00383 -0.00196 0.72441 D10 -0.22403 -0.00001 0.00124 -0.00034 0.00090 -0.22313 D11 1.89300 -0.00001 0.00218 -0.00044 0.00173 1.89473 D12 -2.42626 -0.00004 0.00247 -0.00141 0.00106 -2.42520 D13 -2.35174 -0.00002 -0.01488 -0.00143 -0.01631 -2.36806 D14 0.74323 0.00001 -0.01561 0.00026 -0.01535 0.72788 D15 1.87171 -0.00011 -0.01595 -0.00148 -0.01743 1.85428 D16 -1.31650 -0.00008 -0.01669 0.00021 -0.01647 -1.33297 D17 -0.18007 -0.00005 -0.01506 -0.00123 -0.01629 -0.19636 D18 2.91490 -0.00002 -0.01579 0.00046 -0.01532 2.89958 D19 3.05838 -0.00001 0.00049 0.00020 0.00069 3.05907 D20 -0.07952 -0.00007 0.00211 -0.00231 -0.00020 -0.07972 D21 -0.03505 -0.00004 0.00130 -0.00157 -0.00026 -0.03532 D22 3.11023 -0.00010 0.00292 -0.00408 -0.00115 3.10908 D23 -0.64385 0.00000 0.00282 -0.00022 0.00260 -0.64124 D24 2.48601 0.00008 0.00391 0.00017 0.00408 2.49009 D25 2.49426 0.00006 0.00130 0.00215 0.00344 2.49770 D26 -0.65907 0.00013 0.00238 0.00254 0.00492 -0.65416 D27 -1.00751 0.00007 -0.00242 -0.00180 -0.00422 -1.01172 D28 2.14104 0.00011 -0.00557 0.00223 -0.00334 2.13770 D29 2.13767 0.00001 -0.00084 -0.00424 -0.00508 2.13259 D30 -0.99696 0.00005 -0.00399 -0.00021 -0.00421 -1.00117 D31 3.11106 0.00003 0.00148 -0.00057 0.00091 3.11197 D32 -0.05098 0.00002 0.00256 -0.00144 0.00112 -0.04987 D33 -0.01909 -0.00004 0.00042 -0.00095 -0.00053 -0.01961 D34 3.10205 -0.00005 0.00149 -0.00182 -0.00032 3.10173 D35 -3.10724 -0.00004 -0.00113 0.00016 -0.00097 -3.10821 D36 0.02321 -0.00003 -0.00229 0.00040 -0.00190 0.02132 D37 0.02297 0.00004 -0.00008 0.00054 0.00046 0.02343 D38 -3.12976 0.00004 -0.00124 0.00078 -0.00046 -3.13023 D39 0.00483 0.00002 -0.00032 0.00075 0.00043 0.00526 D40 3.13371 0.00002 -0.00082 0.00092 0.00010 3.13381 D41 -3.11624 0.00003 -0.00144 0.00164 0.00020 -3.11604 D42 0.01264 0.00002 -0.00195 0.00181 -0.00013 0.01251 D43 0.00607 0.00001 -0.00013 -0.00012 -0.00025 0.00582 D44 3.13808 -0.00001 0.00061 -0.00076 -0.00015 3.13793 D45 -3.12275 0.00001 0.00039 -0.00030 0.00009 -3.12266 D46 0.00926 -0.00001 0.00113 -0.00094 0.00019 0.00945 D47 -0.00222 -0.00001 0.00046 -0.00028 0.00018 -0.00204 D48 3.13923 -0.00002 -0.00001 -0.00009 -0.00010 3.13914 D49 -3.13424 0.00001 -0.00029 0.00037 0.00008 -3.13415 D50 0.00722 -0.00000 -0.00076 0.00056 -0.00020 0.00702 D51 -0.01261 -0.00001 -0.00037 0.00007 -0.00030 -0.01291 D52 3.14013 -0.00002 0.00079 -0.00017 0.00062 3.14075 D53 3.12912 -0.00000 0.00010 -0.00012 -0.00002 3.12910 D54 -0.00132 -0.00001 0.00126 -0.00036 0.00090 -0.00042 D55 3.13707 0.00002 -0.00152 0.00182 0.00030 3.13736 D56 -0.02307 0.00004 -0.00189 0.00282 0.00093 -0.02215 D57 -0.01134 -0.00002 0.00156 -0.00213 -0.00056 -0.01191 D58 3.11170 0.00000 0.00120 -0.00113 0.00007 3.11177 D59 -3.12794 -0.00002 0.00164 -0.00181 -0.00017 -3.12810 D60 0.00813 -0.00001 0.00160 -0.00243 -0.00083 0.00731 D61 0.02039 0.00002 -0.00142 0.00210 0.00068 0.02107 D62 -3.12673 0.00003 -0.00146 0.00148 0.00002 -3.12671 D63 -0.00273 0.00001 -0.00076 0.00100 0.00024 -0.00249 D64 3.13255 0.00001 -0.00144 0.00158 0.00014 3.13268 D65 -3.12569 -0.00001 -0.00040 0.00000 -0.00040 -3.12609 D66 0.00958 -0.00001 -0.00107 0.00058 -0.00050 0.00909 D67 0.00808 -0.00000 -0.00021 0.00020 -0.00001 0.00807 D68 -3.14011 -0.00001 0.00144 -0.00108 0.00035 -3.13976 D69 -3.12718 -0.00000 0.00047 -0.00037 0.00009 -3.12708 D70 0.00782 -0.00001 0.00212 -0.00166 0.00046 0.00827 D71 0.00090 -0.00000 0.00035 -0.00023 0.00012 0.00102 D72 3.13913 -0.00001 -0.00024 0.00005 -0.00018 3.13895 D73 -3.13410 0.00001 -0.00130 0.00106 -0.00024 -3.13434 D74 0.00414 0.00000 -0.00189 0.00134 -0.00055 0.00359 D75 -0.01541 -0.00001 0.00048 -0.00094 -0.00046 -0.01587 D76 3.13174 -0.00002 0.00052 -0.00032 0.00020 3.13193 D77 3.12953 -0.00000 0.00107 -0.00123 -0.00016 3.12937 D78 -0.00651 -0.00001 0.00110 -0.00060 0.00050 -0.00601 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.076497 0.001800 NO RMS Displacement 0.013770 0.001200 NO Predicted change in Energy=-8.003570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505033 0.630440 -0.027087 2 6 0 0.176708 0.304204 1.414427 3 6 0 1.261372 -0.444125 2.191144 4 6 0 1.018606 -0.484763 3.667235 5 6 0 1.914894 -0.268855 4.642510 6 6 0 1.480108 -0.245175 6.067567 7 6 0 0.245676 0.301881 6.440838 8 6 0 -0.169433 0.289506 7.767069 9 6 0 0.642482 -0.264337 8.751727 10 6 0 1.877219 -0.799665 8.398007 11 6 0 2.294062 -0.783188 7.072729 12 1 0 3.257954 -1.202518 6.810774 13 1 0 2.518899 -1.231639 9.157169 14 1 0 0.320538 -0.271054 9.786285 15 1 0 -1.125536 0.725316 8.032727 16 1 0 -0.384571 0.757193 5.686649 17 6 0 3.364548 -0.041283 4.369069 18 6 0 4.135067 -0.982990 3.680380 19 6 0 5.485031 -0.756654 3.427280 20 6 0 6.088468 0.419497 3.856990 21 6 0 5.335040 1.363570 4.550053 22 6 0 3.990697 1.130915 4.811002 23 1 0 3.413409 1.866482 5.358758 24 1 0 5.797486 2.282424 4.891154 25 1 0 7.138717 0.598092 3.659372 26 1 0 6.065460 -1.504031 2.898865 27 1 0 3.674917 -1.908552 3.355033 28 1 0 -0.011304 -0.672296 3.947749 29 1 0 1.269603 -1.460105 1.766910 30 1 0 2.236822 -0.020362 1.941771 31 8 0 -0.882233 0.611365 1.911991 32 1 0 -0.382550 0.999009 -0.537792 33 1 0 1.284279 1.398285 -0.056600 34 1 0 0.901803 -0.246186 -0.546031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513997 0.000000 3 C 2.578233 1.529635 0.000000 4 C 3.893000 2.531088 1.496473 0.000000 5 C 4.959997 3.710823 2.543030 1.342054 0.000000 6 C 6.233961 4.863371 3.887683 2.456009 1.490096 7 C 6.481455 5.026884 4.432613 2.984812 2.519129 8 C 7.830709 6.362082 5.803133 4.338153 3.797243 9 C 8.825366 7.374019 6.592162 5.103148 4.301711 10 C 8.655074 7.271909 6.247465 4.818359 3.793012 11 C 7.456967 6.138566 5.001128 3.648731 2.512822 12 H 7.595699 6.394126 5.089447 3.925772 2.716046 13 H 9.585068 8.233755 7.122292 5.740041 4.655526 14 H 9.856419 8.392832 7.655148 6.162447 5.385202 15 H 8.223646 6.758333 6.417866 5.011901 4.661133 16 H 5.783963 4.332680 4.046090 2.754885 2.725901 17 C 5.287176 4.360229 3.054339 2.488511 1.492668 18 C 5.433747 4.739200 3.281207 3.156062 2.522866 19 C 6.217480 5.775404 4.411916 4.481122 3.802711 20 C 6.804799 6.397524 5.178971 5.153367 4.302278 21 C 6.694524 6.128850 5.042518 4.777793 3.790879 22 C 5.983931 5.173653 4.098001 3.570985 2.509323 23 H 6.244500 5.336168 4.472577 3.758281 2.705221 24 H 7.411356 6.898850 5.941418 5.656234 4.652458 25 H 7.589255 7.320910 6.146958 6.215174 5.385767 26 H 6.635925 6.336455 4.970264 5.205769 4.668314 27 H 5.285203 4.571620 3.053585 3.029956 2.728348 28 H 4.214622 2.721511 2.181152 1.083776 2.087030 29 H 2.858910 2.105101 1.101025 2.150704 3.178766 30 H 2.701673 2.151164 1.092367 2.162624 2.731186 31 O 2.384302 1.209659 2.405625 2.809905 4.006799 32 H 1.088332 2.146319 3.497458 4.674085 5.807001 33 H 1.094387 2.141879 2.906433 4.181315 5.025800 34 H 1.093253 2.161501 2.767779 4.221632 5.286570 6 7 8 9 10 6 C 0.000000 7 C 1.400866 0.000000 8 C 2.427999 1.389733 0.000000 9 C 2.811886 2.412109 1.391223 0.000000 10 C 2.428191 2.775941 2.402741 1.391499 0.000000 11 C 1.400832 2.402613 2.775174 2.411629 1.389385 12 H 2.151650 3.387313 3.858447 3.389421 2.141968 13 H 3.405560 3.859751 3.387239 2.149650 1.083827 14 H 3.895400 3.394979 2.152100 1.083515 2.151744 15 H 3.404863 2.143276 1.083807 2.149945 3.387556 16 H 2.151015 1.083199 2.143166 3.390143 3.858881 17 C 2.545109 3.759967 4.913741 5.164019 4.361150 18 C 3.645797 4.939472 6.070337 6.199450 5.233306 19 C 4.824119 6.136193 7.204248 7.214041 6.142172 20 C 5.154165 6.389704 7.380172 7.354240 6.312037 21 C 4.444256 5.532077 6.465449 6.505709 5.607394 22 C 3.126600 4.167594 5.172328 5.355986 4.589175 23 H 2.949433 3.695051 4.596038 4.871413 4.324957 24 H 5.139304 6.094806 6.917133 6.925610 6.096374 25 H 6.207282 7.438972 8.389127 8.299213 7.217461 26 H 5.714091 7.048175 8.111108 8.074746 6.948241 27 H 3.865468 5.115457 6.251124 6.404952 5.467443 28 H 2.626855 2.688968 3.941734 4.865395 4.836066 29 H 4.473926 5.098884 6.413569 7.114128 6.691549 30 H 4.200636 4.930528 6.310323 6.998353 6.513034 31 O 4.856246 4.677436 5.907081 7.062124 7.188462 32 H 6.974830 7.041444 8.337837 9.430902 9.390969 33 H 6.343873 6.670644 8.034455 8.986815 8.755738 34 H 6.638834 7.038979 8.398937 9.301392 9.014078 11 12 13 14 15 11 C 0.000000 12 H 1.083303 0.000000 13 H 2.143956 2.460207 0.000000 14 H 3.394181 4.283656 2.480182 0.000000 15 H 3.858864 4.942134 4.286717 2.481703 0.000000 16 H 3.386601 4.286270 4.942681 4.285031 2.460514 17 C 3.001023 2.705873 5.005793 6.218121 5.845590 18 C 3.864874 3.258356 5.715684 7.234609 7.038123 19 C 4.844821 4.075131 6.469557 8.206384 8.191823 20 C 5.117123 4.400862 6.599998 8.300749 8.340993 21 C 4.496667 4.001244 5.990933 7.432050 7.367186 22 C 3.414348 3.159257 5.161106 6.339482 6.059691 23 H 3.348341 3.398717 4.982612 5.808434 5.390212 24 H 5.141131 4.720061 6.426247 7.776858 7.760302 25 H 6.085197 5.313554 7.410560 9.207717 9.350952 26 H 5.671349 4.824524 7.198518 9.053227 9.112461 27 H 4.122435 3.551688 5.954777 7.436011 7.201557 28 H 3.884908 4.377909 5.818319 5.861708 4.458910 29 H 5.446049 5.427748 7.498590 8.162411 7.055013 30 H 5.187669 5.113452 7.321798 8.079071 6.997230 31 O 6.218267 6.665538 8.213219 8.014352 6.126629 32 H 8.261993 8.491255 10.362744 10.425640 8.607017 33 H 7.523684 7.603972 9.660969 10.029850 8.467426 34 H 7.763522 7.783868 9.886264 10.348684 8.868428 16 17 18 19 20 16 H 0.000000 17 C 4.053328 0.000000 18 C 5.242182 1.398143 0.000000 19 C 6.469057 2.427997 1.392010 0.000000 20 C 6.735126 2.809677 2.411211 1.390007 0.000000 21 C 5.862891 2.426769 2.775358 2.403844 1.392574 22 C 4.477654 1.400505 2.401613 2.776804 2.411825 23 H 3.970224 2.149754 3.384854 3.860450 3.391905 24 H 6.416928 3.404611 3.859085 3.387706 2.150503 25 H 7.793268 3.893176 3.394433 2.150321 1.083500 26 H 7.381583 3.405298 2.146780 1.083832 2.149068 27 H 5.387213 2.147391 1.083629 2.146765 3.390723 28 H 2.281784 3.460067 4.166582 5.521567 6.197375 29 H 4.797609 3.629474 3.478489 4.584921 5.578781 30 H 4.636852 2.676561 2.748226 3.646879 4.323970 31 O 3.810115 4.949579 5.553599 6.686526 7.239510 32 H 6.229137 6.261010 6.490775 7.296072 7.843725 33 H 6.015061 5.097688 5.269011 5.867496 6.273312 34 H 6.442657 5.501392 5.372097 6.087180 6.836024 21 22 23 24 25 21 C 0.000000 22 C 1.389058 0.000000 23 H 2.144666 1.083678 0.000000 24 H 1.083742 2.144034 2.464850 0.000000 25 H 2.152329 3.394140 4.286566 2.480557 0.000000 26 H 3.388668 3.860550 4.944169 4.286988 2.479753 27 H 3.858868 3.384955 4.281843 4.942595 4.286467 28 H 5.752470 4.473564 4.490545 6.585014 7.267726 29 H 5.678627 4.835724 5.344479 6.653506 6.501083 30 H 4.279878 3.554434 4.076805 5.165269 5.230794 31 O 6.795563 5.693825 5.648722 7.502433 8.209090 32 H 7.662239 6.910303 7.066195 8.325470 8.622435 33 H 6.134421 5.575817 5.837680 6.755073 6.980201 34 H 6.943701 6.335257 6.755595 7.741096 7.569499 26 27 28 29 30 26 H 0.000000 27 H 2.467067 0.000000 28 H 6.222459 3.932920 0.000000 29 H 4.927828 2.916980 2.649042 0.000000 30 H 4.216132 2.762370 3.082699 1.743258 0.000000 31 O 7.329342 5.403699 2.559417 2.990391 3.182526 32 H 7.723513 6.330169 4.801163 3.753466 3.748128 33 H 6.325970 5.318793 4.690485 3.390545 2.629332 34 H 6.333469 5.066747 4.605366 2.637911 2.832390 31 32 33 34 31 O 0.000000 32 H 2.530097 0.000000 33 H 3.031232 1.780249 0.000000 34 H 3.155955 1.788894 1.757872 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.561462 -1.631550 0.279139 2 6 0 -3.098620 -1.953147 0.058097 3 6 0 -2.273360 -0.862155 -0.626349 4 6 0 -0.797324 -1.099429 -0.559645 5 6 0 0.155956 -0.200686 -0.268737 6 6 0 1.577131 -0.630465 -0.142495 7 6 0 1.914106 -1.866139 0.424939 8 6 0 3.239290 -2.276425 0.508059 9 6 0 4.258733 -1.458357 0.031610 10 6 0 3.940395 -0.222364 -0.522692 11 6 0 2.615853 0.189640 -0.601644 12 1 0 2.381585 1.154570 -1.034741 13 1 0 4.726677 0.424083 -0.894912 14 1 0 5.292252 -1.776553 0.099386 15 1 0 3.476011 -3.233632 0.957898 16 1 0 1.131026 -2.501246 0.820849 17 6 0 -0.139133 1.246879 -0.055350 18 6 0 -0.759898 2.019394 -1.041592 19 6 0 -1.034219 3.367350 -0.828392 20 6 0 -0.694329 3.966721 0.378815 21 6 0 -0.069443 3.211301 1.367815 22 6 0 0.213148 1.869024 1.148913 23 1 0 0.707726 1.290212 1.920097 24 1 0 0.201509 3.670590 2.311285 25 1 0 -0.908639 5.015393 0.547131 26 1 0 -1.508655 3.949428 -1.609921 27 1 0 -1.014655 1.562489 -1.990586 28 1 0 -0.499766 -2.127422 -0.730702 29 1 0 -2.621942 -0.850612 -1.670673 30 1 0 -2.556978 0.110367 -0.217660 31 8 0 -2.620778 -3.011746 0.396193 32 1 0 -5.094342 -2.522703 0.605257 33 1 0 -4.650288 -0.856077 1.046233 34 1 0 -5.016248 -1.232478 -0.631417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408168 0.3302005 0.2060309 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.4463925009 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.16D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 8.09D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000176 0.000055 0.002034 Ang= -0.23 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) = -732.870064353 A.U. after 11 cycles NFock= 11 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 0.000038595 -0.000273229 -0.000040933 2 6 0.000040248 0.000329571 0.000285446 3 6 -0.000079380 -0.000067823 0.000095542 4 6 0.000135084 0.000013112 -0.000225324 5 6 -0.000330877 -0.000125223 0.000180131 6 6 0.000200390 -0.000047878 -0.000157238 7 6 -0.000225980 0.000034289 0.000251167 8 6 0.000004799 0.000077409 -0.000202753 9 6 0.000236773 -0.000156533 0.000010498 10 6 -0.000213854 0.000086490 0.000200158 11 6 0.000132290 0.000007026 -0.000104455 12 1 -0.000016341 0.000065649 0.000000479 13 1 0.000033497 -0.000008645 -0.000037017 14 1 -0.000036040 0.000039192 -0.000004238 15 1 -0.000010245 -0.000030075 0.000018402 16 1 0.000050203 0.000026400 -0.000007955 17 6 0.000257776 0.000333744 0.000015989 18 6 -0.000073848 -0.000099641 -0.000037952 19 6 -0.000019380 -0.000062171 0.000006936 20 6 -0.000059056 0.000104119 0.000026629 21 6 0.000130196 -0.000071584 -0.000051984 22 6 -0.000198490 -0.000124783 -0.000009099 23 1 -0.000014900 -0.000027612 0.000041207 24 1 -0.000014787 0.000011324 -0.000004941 25 1 0.000013159 -0.000013650 0.000027267 26 1 0.000000530 0.000011805 -0.000020231 27 1 -0.000085995 -0.000034437 -0.000030574 28 1 -0.000005631 -0.000033436 -0.000001920 29 1 0.000083578 -0.000024805 -0.000005674 30 1 -0.000007289 0.000021716 -0.000072698 31 8 0.000090666 -0.000076375 -0.000133661 32 1 -0.000006552 0.000009529 -0.000016674 33 1 -0.000062203 0.000055925 0.000029819 34 1 0.000013062 0.000050601 -0.000024352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333744 RMS 0.000114166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596500 RMS 0.000089094 Search for a local minimum. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.40D-05 DEPred=-8.00D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 3.1350D+00 2.6828D-01 Trust test= 1.74D+00 RLast= 8.94D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00194 0.00329 0.00484 0.01433 Eigenvalues --- 0.01534 0.01552 0.01850 0.01985 0.02012 Eigenvalues --- 0.02078 0.02096 0.02109 0.02153 0.02177 Eigenvalues --- 0.02235 0.02243 0.02254 0.02260 0.02265 Eigenvalues --- 0.02270 0.02281 0.02290 0.02493 0.02762 Eigenvalues --- 0.03138 0.03705 0.04864 0.06285 0.06891 Eigenvalues --- 0.07398 0.10209 0.13198 0.14348 0.15568 Eigenvalues --- 0.15940 0.15992 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16008 0.16009 0.16042 0.16052 Eigenvalues --- 0.16083 0.16423 0.21235 0.21861 0.21998 Eigenvalues --- 0.22027 0.22061 0.22112 0.23219 0.23355 Eigenvalues --- 0.24105 0.24996 0.25205 0.25288 0.28251 Eigenvalues --- 0.29128 0.30907 0.31161 0.32717 0.33996 Eigenvalues --- 0.34077 0.34258 0.34440 0.35043 0.35509 Eigenvalues --- 0.35515 0.35524 0.35534 0.35597 0.35617 Eigenvalues --- 0.35757 0.36321 0.36727 0.37133 0.37433 Eigenvalues --- 0.38431 0.40836 0.41271 0.41849 0.43165 Eigenvalues --- 0.44839 0.46225 0.46606 0.46844 0.47393 Eigenvalues --- 0.47505 0.48102 0.50354 0.52846 0.57576 Eigenvalues --- 1.01089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-1.29268401D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50039 -0.04568 -0.53328 -0.22617 0.52658 RFO-DIIS coefs: -0.19812 -0.02372 Iteration 1 RMS(Cart)= 0.01248958 RMS(Int)= 0.00016829 Iteration 2 RMS(Cart)= 0.00017992 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86104 0.00001 -0.00018 0.00016 -0.00002 2.86102 R2 2.05665 0.00002 -0.00001 0.00007 0.00006 2.05671 R3 2.06809 -0.00001 0.00046 -0.00013 0.00033 2.06842 R4 2.06595 -0.00002 -0.00041 0.00001 -0.00040 2.06554 R5 2.89059 -0.00008 -0.00130 0.00024 -0.00106 2.88953 R6 2.28592 -0.00015 0.00048 -0.00034 0.00014 2.28607 R7 2.82792 -0.00010 0.00075 -0.00049 0.00027 2.82819 R8 2.08064 0.00003 -0.00005 -0.00000 -0.00005 2.08058 R9 2.06427 0.00002 0.00040 -0.00006 0.00035 2.06462 R10 2.53611 -0.00008 0.00013 -0.00012 0.00001 2.53612 R11 2.04804 0.00001 -0.00015 0.00013 -0.00002 2.04802 R12 2.81587 -0.00008 0.00008 -0.00064 -0.00056 2.81532 R13 2.82073 -0.00005 -0.00014 0.00038 0.00023 2.82097 R14 2.64725 0.00016 -0.00014 0.00025 0.00012 2.64737 R15 2.64719 0.00001 0.00032 -0.00015 0.00017 2.64736 R16 2.62621 -0.00013 0.00030 -0.00038 -0.00009 2.62613 R17 2.04695 -0.00001 -0.00005 0.00004 -0.00001 2.04694 R18 2.62903 0.00011 -0.00029 0.00031 0.00002 2.62905 R19 2.04810 0.00000 0.00001 -0.00000 0.00000 2.04810 R20 2.62955 -0.00016 0.00044 -0.00049 -0.00004 2.62951 R21 2.04755 0.00001 -0.00006 0.00005 -0.00000 2.04754 R22 2.62556 0.00011 -0.00030 0.00034 0.00004 2.62559 R23 2.04814 -0.00000 0.00001 -0.00002 -0.00001 2.04813 R24 2.04715 -0.00004 0.00004 -0.00006 -0.00001 2.04713 R25 2.64211 -0.00001 -0.00079 0.00040 -0.00039 2.64171 R26 2.64657 -0.00023 0.00058 -0.00055 0.00003 2.64660 R27 2.63052 -0.00002 0.00052 -0.00026 0.00026 2.63078 R28 2.04776 0.00008 0.00016 -0.00002 0.00014 2.04790 R29 2.62673 0.00007 -0.00060 0.00042 -0.00018 2.62655 R30 2.04815 0.00000 -0.00000 -0.00000 -0.00001 2.04814 R31 2.63158 -0.00004 0.00076 -0.00049 0.00027 2.63186 R32 2.04752 0.00001 0.00000 0.00001 0.00001 2.04753 R33 2.62494 0.00007 -0.00062 0.00043 -0.00019 2.62475 R34 2.04798 0.00000 -0.00004 0.00005 0.00000 2.04798 R35 2.04785 0.00001 0.00020 -0.00011 0.00009 2.04795 A1 1.92080 0.00000 -0.00003 0.00002 -0.00002 1.92078 A2 1.90845 -0.00007 -0.00299 0.00054 -0.00245 1.90600 A3 1.93679 0.00010 0.00284 -0.00020 0.00264 1.93942 A4 1.90756 -0.00002 -0.00180 -0.00013 -0.00194 1.90562 A5 1.92281 -0.00002 0.00174 -0.00047 0.00126 1.92407 A6 1.86646 0.00001 0.00016 0.00026 0.00042 1.86689 A7 2.02096 -0.00009 0.00094 -0.00079 0.00012 2.02108 A8 2.12558 -0.00002 -0.00068 0.00010 -0.00059 2.12499 A9 2.13662 0.00011 -0.00019 0.00068 0.00047 2.13709 A10 1.98135 0.00008 0.00024 0.00048 0.00073 1.98208 A11 1.83494 0.00002 0.00159 -0.00088 0.00071 1.83565 A12 1.90445 -0.00009 -0.00053 -0.00023 -0.00076 1.90369 A13 1.93501 -0.00003 0.00080 -0.00020 0.00061 1.93562 A14 1.96121 0.00004 -0.00103 0.00086 -0.00016 1.96105 A15 1.83727 -0.00002 -0.00102 -0.00021 -0.00123 1.83604 A16 2.21943 -0.00027 -0.00141 0.00054 -0.00088 2.21855 A17 1.99782 0.00013 -0.00032 0.00016 -0.00016 1.99767 A18 2.06508 0.00014 0.00178 -0.00070 0.00108 2.06616 A19 2.09749 0.00060 0.00159 -0.00002 0.00156 2.09904 A20 2.14124 -0.00046 -0.00190 0.00021 -0.00171 2.13953 A21 2.04446 -0.00013 0.00035 -0.00018 0.00015 2.04461 A22 2.11548 0.00017 0.00042 0.00005 0.00047 2.11595 A23 2.10666 -0.00013 0.00016 -0.00028 -0.00011 2.10655 A24 2.06100 -0.00004 -0.00058 0.00023 -0.00035 2.06065 A25 2.11065 -0.00001 0.00038 -0.00019 0.00019 2.11085 A26 2.08442 -0.00003 0.00106 -0.00077 0.00028 2.08470 A27 2.08794 0.00004 -0.00144 0.00095 -0.00048 2.08745 A28 2.09977 0.00002 0.00009 -0.00000 0.00008 2.09986 A29 2.08729 0.00001 -0.00060 0.00038 -0.00022 2.08707 A30 2.09605 -0.00003 0.00051 -0.00037 0.00013 2.09618 A31 2.08414 0.00002 -0.00036 0.00020 -0.00016 2.08398 A32 2.10000 -0.00006 0.00078 -0.00068 0.00010 2.10011 A33 2.09900 0.00004 -0.00043 0.00048 0.00005 2.09906 A34 2.09917 -0.00001 0.00016 -0.00008 0.00008 2.09925 A35 2.09512 0.00006 -0.00048 0.00055 0.00008 2.09520 A36 2.08889 -0.00005 0.00032 -0.00047 -0.00015 2.08874 A37 2.11142 0.00001 0.00031 -0.00016 0.00015 2.11156 A38 2.08536 -0.00002 0.00028 -0.00024 0.00004 2.08540 A39 2.08635 0.00001 -0.00059 0.00041 -0.00018 2.08616 A40 2.12089 -0.00033 0.00039 -0.00107 -0.00069 2.12020 A41 2.09902 0.00015 -0.00060 0.00090 0.00030 2.09933 A42 2.06324 0.00018 0.00022 0.00017 0.00039 2.06363 A43 2.11122 -0.00008 0.00001 -0.00016 -0.00015 2.11107 A44 2.08193 -0.00002 -0.00006 0.00005 -0.00001 2.08191 A45 2.08990 0.00009 0.00006 0.00011 0.00017 2.09007 A46 2.09715 -0.00005 -0.00014 0.00003 -0.00012 2.09703 A47 2.08965 0.00003 -0.00010 0.00005 -0.00004 2.08960 A48 2.09637 0.00002 0.00024 -0.00008 0.00016 2.09653 A49 2.08588 0.00003 0.00015 -0.00001 0.00015 2.08603 A50 2.09889 -0.00002 0.00015 -0.00004 0.00011 2.09901 A51 2.09839 -0.00002 -0.00030 0.00005 -0.00026 2.09813 A52 2.09851 -0.00000 -0.00009 0.00004 -0.00005 2.09846 A53 2.09505 0.00001 -0.00044 0.00025 -0.00019 2.09486 A54 2.08962 -0.00001 0.00053 -0.00029 0.00024 2.08986 A55 2.11018 -0.00009 -0.00015 -0.00007 -0.00021 2.10996 A56 2.08225 0.00002 -0.00036 0.00020 -0.00017 2.08209 A57 2.09074 0.00007 0.00051 -0.00013 0.00038 2.09112 D1 2.96787 -0.00004 -0.02104 -0.00112 -0.02216 2.94571 D2 -0.16576 0.00004 -0.02252 -0.00032 -0.02284 -0.18860 D3 -1.21979 -0.00011 -0.02517 -0.00093 -0.02609 -1.24588 D4 1.92976 -0.00003 -0.02665 -0.00013 -0.02677 1.90299 D5 0.83496 -0.00007 -0.02511 -0.00040 -0.02551 0.80944 D6 -2.29867 0.00001 -0.02659 0.00040 -0.02620 -2.32487 D7 2.92648 0.00005 0.00232 0.00165 0.00397 2.93045 D8 -1.23884 0.00007 0.00455 0.00110 0.00564 -1.23321 D9 0.72441 0.00002 0.00391 0.00033 0.00425 0.72866 D10 -0.22313 -0.00003 0.00381 0.00084 0.00466 -0.21848 D11 1.89473 -0.00001 0.00603 0.00029 0.00632 1.90105 D12 -2.42520 -0.00007 0.00540 -0.00048 0.00493 -2.42027 D13 -2.36806 -0.00000 -0.01573 -0.00064 -0.01637 -2.38443 D14 0.72788 0.00003 -0.01451 -0.00061 -0.01512 0.71276 D15 1.85428 -0.00006 -0.01850 0.00030 -0.01820 1.83608 D16 -1.33297 -0.00003 -0.01728 0.00033 -0.01695 -1.34992 D17 -0.19636 -0.00003 -0.01708 0.00013 -0.01695 -0.21331 D18 2.89958 0.00000 -0.01586 0.00016 -0.01570 2.88388 D19 3.05907 0.00003 0.00154 -0.00055 0.00099 3.06006 D20 -0.07972 -0.00001 0.00165 -0.00148 0.00018 -0.07954 D21 -0.03532 -0.00000 0.00033 -0.00060 -0.00027 -0.03559 D22 3.10908 -0.00005 0.00044 -0.00153 -0.00108 3.10800 D23 -0.64124 0.00003 0.00693 -0.00145 0.00547 -0.63577 D24 2.49009 0.00007 0.00752 -0.00138 0.00613 2.49622 D25 2.49770 0.00007 0.00681 -0.00058 0.00624 2.50394 D26 -0.65416 0.00011 0.00740 -0.00051 0.00690 -0.64726 D27 -1.01172 0.00010 -0.00114 0.00280 0.00166 -1.01006 D28 2.13770 0.00011 -0.00196 0.00327 0.00130 2.13900 D29 2.13259 0.00006 -0.00103 0.00190 0.00087 2.13347 D30 -1.00117 0.00007 -0.00185 0.00237 0.00051 -1.00065 D31 3.11197 0.00001 0.00074 -0.00058 0.00016 3.11213 D32 -0.04987 0.00000 0.00061 -0.00092 -0.00031 -0.05018 D33 -0.01961 -0.00003 0.00016 -0.00064 -0.00049 -0.02010 D34 3.10173 -0.00004 0.00003 -0.00098 -0.00095 3.10078 D35 -3.10821 -0.00002 -0.00087 0.00050 -0.00037 -3.10858 D36 0.02132 0.00000 -0.00136 0.00099 -0.00038 0.02094 D37 0.02343 0.00002 -0.00030 0.00057 0.00027 0.02370 D38 -3.13023 0.00004 -0.00079 0.00106 0.00027 -3.12996 D39 0.00526 0.00001 0.00005 0.00029 0.00034 0.00560 D40 3.13381 0.00002 -0.00027 0.00067 0.00040 3.13421 D41 -3.11604 0.00002 0.00015 0.00065 0.00080 -3.11524 D42 0.01251 0.00003 -0.00017 0.00103 0.00085 0.01336 D43 0.00582 0.00001 -0.00012 0.00016 0.00004 0.00586 D44 3.13793 -0.00001 -0.00000 -0.00032 -0.00032 3.13761 D45 -3.12266 0.00001 0.00021 -0.00023 -0.00002 -3.12268 D46 0.00945 -0.00002 0.00033 -0.00071 -0.00038 0.00907 D47 -0.00204 -0.00002 -0.00002 -0.00023 -0.00025 -0.00229 D48 3.13914 -0.00002 -0.00018 -0.00016 -0.00033 3.13880 D49 -3.13415 0.00001 -0.00015 0.00025 0.00011 -3.13405 D50 0.00702 0.00000 -0.00031 0.00033 0.00003 0.00705 D51 -0.01291 -0.00000 0.00023 -0.00014 0.00009 -0.01282 D52 3.14075 -0.00002 0.00072 -0.00062 0.00010 3.14085 D53 3.12910 0.00000 0.00039 -0.00021 0.00017 3.12927 D54 -0.00042 -0.00002 0.00087 -0.00070 0.00018 -0.00025 D55 3.13736 0.00001 -0.00067 0.00069 0.00002 3.13738 D56 -0.02215 0.00003 -0.00018 0.00046 0.00028 -0.02187 D57 -0.01191 -0.00000 0.00013 0.00024 0.00037 -0.01153 D58 3.11177 0.00002 0.00062 0.00000 0.00063 3.11240 D59 -3.12810 -0.00002 0.00059 -0.00054 0.00005 -3.12806 D60 0.00731 0.00001 0.00091 -0.00061 0.00030 0.00761 D61 0.02107 -0.00000 -0.00021 -0.00009 -0.00030 0.02077 D62 -3.12671 0.00002 0.00011 -0.00016 -0.00004 -3.12675 D63 -0.00249 0.00000 -0.00005 -0.00011 -0.00016 -0.00265 D64 3.13268 0.00001 -0.00021 0.00027 0.00006 3.13275 D65 -3.12609 -0.00001 -0.00054 0.00013 -0.00041 -3.12650 D66 0.00909 -0.00000 -0.00070 0.00051 -0.00019 0.00890 D67 0.00807 -0.00000 0.00005 -0.00019 -0.00015 0.00792 D68 -3.13976 -0.00002 0.00054 -0.00065 -0.00011 -3.13987 D69 -3.12708 -0.00001 0.00020 -0.00057 -0.00037 -3.12745 D70 0.00827 -0.00002 0.00070 -0.00103 -0.00033 0.00794 D71 0.00102 -0.00000 -0.00012 0.00035 0.00022 0.00124 D72 3.13895 -0.00000 -0.00040 0.00057 0.00017 3.13912 D73 -3.13434 0.00001 -0.00062 0.00081 0.00018 -3.13416 D74 0.00359 0.00001 -0.00090 0.00103 0.00013 0.00372 D75 -0.01587 0.00001 0.00021 -0.00021 0.00000 -0.01587 D76 3.13193 -0.00002 -0.00012 -0.00013 -0.00025 3.13168 D77 3.12937 0.00001 0.00049 -0.00043 0.00006 3.12943 D78 -0.00601 -0.00002 0.00016 -0.00036 -0.00020 -0.00621 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.073592 0.001800 NO RMS Displacement 0.012494 0.001200 NO Predicted change in Energy=-6.288346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501086 0.624639 -0.032259 2 6 0 0.174126 0.300269 1.409974 3 6 0 1.265288 -0.432745 2.191077 4 6 0 1.018671 -0.475623 3.666610 5 6 0 1.913987 -0.264164 4.643757 6 6 0 1.479396 -0.242622 6.068598 7 6 0 0.243519 0.300547 6.443000 8 6 0 -0.170967 0.286155 7.769358 9 6 0 0.643092 -0.265515 8.753480 10 6 0 1.879396 -0.796566 8.398880 11 6 0 2.295516 -0.778296 7.073377 12 1 0 3.260660 -1.194442 6.810988 13 1 0 2.523045 -1.226581 9.157479 14 1 0 0.321758 -0.273541 9.788218 15 1 0 -1.128433 0.718724 8.035407 16 1 0 -0.388540 0.754957 5.689793 17 6 0 3.364416 -0.040425 4.370587 18 6 0 4.130755 -0.982816 3.678602 19 6 0 5.481561 -0.760720 3.425468 20 6 0 6.089399 0.411853 3.858431 21 6 0 5.339746 1.356835 4.554630 22 6 0 3.994799 1.128344 4.815614 23 1 0 3.420168 1.864144 5.365945 24 1 0 5.805946 2.272939 4.898016 25 1 0 7.140222 0.587310 3.661016 26 1 0 6.058852 -1.508593 2.894332 27 1 0 3.666721 -1.905521 3.350422 28 1 0 -0.012306 -0.661864 3.943999 29 1 0 1.290113 -1.448603 1.767272 30 1 0 2.235762 0.004289 1.944410 31 8 0 -0.888951 0.598475 1.904341 32 1 0 -0.394616 0.960066 -0.551622 33 1 0 1.252609 1.419908 -0.061001 34 1 0 0.932474 -0.240415 -0.542475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513986 0.000000 3 C 2.577846 1.529073 0.000000 4 C 3.893597 2.531337 1.496614 0.000000 5 C 4.965015 3.715245 2.542610 1.342059 0.000000 6 C 6.239366 4.868392 3.888079 2.456849 1.489801 7 C 6.488479 5.033505 4.434025 2.985238 2.519253 8 C 7.837822 6.368756 5.804899 4.339134 3.797271 9 C 8.831860 7.380185 6.593954 5.105042 4.301744 10 C 8.660465 7.277073 6.248704 4.820605 3.792835 11 C 7.461787 6.143104 5.001762 3.650754 2.512559 12 H 7.599627 6.397796 5.089722 3.928146 2.715849 13 H 9.589923 8.238478 7.123404 5.742536 4.655200 14 H 9.863095 8.399168 7.657163 6.164463 5.385235 15 H 8.231125 6.765215 6.419655 5.012276 4.661081 16 H 5.792262 4.340529 4.048061 2.754604 2.726615 17 C 5.293961 4.365690 3.051314 2.487469 1.492792 18 C 5.434050 4.737920 3.275090 3.153166 2.522310 19 C 6.219343 5.775532 4.405479 4.478484 3.802418 20 C 6.812635 6.402956 5.173535 5.151378 4.302070 21 C 6.707332 6.139123 5.038868 4.776838 3.790964 22 C 5.996801 5.184750 4.095782 3.570751 2.509660 23 H 6.260832 5.350906 4.472023 3.758914 2.705519 24 H 7.427385 6.911965 5.938503 5.655878 4.652836 25 H 7.597355 7.326395 6.141342 6.213151 5.385566 26 H 6.633579 6.332874 4.962890 5.202583 4.667869 27 H 5.278776 4.563887 3.046314 3.026013 2.727425 28 H 4.210616 2.716936 2.181164 1.083764 2.087685 29 H 2.856432 2.105146 1.100997 2.151245 3.172740 30 H 2.702065 2.150248 1.092550 2.162776 2.731681 31 O 2.383969 1.209735 2.405489 2.810391 4.013104 32 H 1.088362 2.146313 3.495369 4.674619 5.815526 33 H 1.094562 2.140207 2.916221 4.188419 5.040661 34 H 1.093039 2.163212 2.760446 4.216533 5.278345 6 7 8 9 10 6 C 0.000000 7 C 1.400928 0.000000 8 C 2.428144 1.389687 0.000000 9 C 2.812209 2.412136 1.391233 0.000000 10 C 2.428387 2.775826 2.402618 1.391476 0.000000 11 C 1.400920 2.402491 2.775064 2.411679 1.389405 12 H 2.151745 3.387262 3.858329 3.389372 2.141867 13 H 3.405666 3.859631 3.387175 2.149671 1.083822 14 H 3.895722 3.395022 2.152170 1.083513 2.151755 15 H 3.404893 2.143102 1.083808 2.150037 3.387514 16 H 2.151242 1.083194 2.142826 3.389957 3.858744 17 C 2.545079 3.761802 4.915001 5.163916 4.359378 18 C 3.645501 4.939587 6.070369 6.199412 5.233004 19 C 4.824095 6.137497 7.205303 7.214134 6.140985 20 C 5.154155 6.392707 7.382638 7.354087 6.308730 21 C 4.444398 5.536535 6.469064 6.505454 5.602625 22 C 3.126783 4.172018 5.175664 5.355705 4.584757 23 H 2.949370 3.700808 4.600293 4.870626 4.318801 24 H 5.139781 6.100647 6.922095 6.925562 6.090623 25 H 6.207269 7.442189 8.391821 8.298988 7.213789 26 H 5.714024 7.048697 8.111575 8.074981 6.948013 27 H 3.864985 5.113618 6.249663 6.405076 5.469117 28 H 2.629612 2.690109 3.944272 4.870087 4.841760 29 H 4.471200 5.100718 6.416321 7.115156 6.689591 30 H 4.200237 4.928906 6.308868 6.998060 6.513720 31 O 4.863902 4.687289 5.917048 7.071375 7.196451 32 H 6.984676 7.054568 8.351220 9.442659 9.400445 33 H 6.355111 6.676322 8.039060 8.994846 8.767851 34 H 6.633658 7.040182 8.401275 9.300492 9.008540 11 12 13 14 15 11 C 0.000000 12 H 1.083296 0.000000 13 H 2.143877 2.459904 0.000000 14 H 3.394238 4.283585 2.480278 0.000000 15 H 3.858756 4.942018 4.286788 2.481933 0.000000 16 H 3.386639 4.286478 4.942536 4.284789 2.459809 17 C 2.998679 2.701495 5.002920 6.217945 5.847470 18 C 3.864509 3.257866 5.715089 7.234565 7.038185 19 C 4.843391 4.072132 6.467286 8.206430 8.193431 20 C 5.113305 4.393124 6.594184 8.300471 8.344963 21 C 4.491126 3.990334 5.982814 7.431606 7.372946 22 C 3.408861 3.148938 5.153981 6.339030 6.064847 23 H 3.341056 3.386523 4.973243 5.807438 5.397016 24 H 5.134720 4.707512 6.416159 7.776564 7.768167 25 H 6.081140 5.305466 7.404028 9.207340 9.355385 26 H 5.671019 4.823771 7.197811 9.053467 9.113104 27 H 4.124468 3.556126 5.957421 7.436219 7.199254 28 H 3.890065 4.383557 5.824713 5.866625 4.459976 29 H 5.441957 5.420952 7.495637 8.164193 7.059475 30 H 5.188672 5.115755 7.322974 8.078733 6.994889 31 O 6.225372 6.671507 8.220739 8.023823 6.136919 32 H 8.270388 8.497704 10.371153 10.437781 8.621705 33 H 7.537845 7.621767 9.674621 10.037000 8.468344 34 H 7.755540 7.772003 9.878843 10.348782 8.873970 16 17 18 19 20 16 H 0.000000 17 C 4.056799 0.000000 18 C 5.242974 1.397934 0.000000 19 C 6.471671 2.427833 1.392149 0.000000 20 C 6.740571 2.809340 2.411167 1.389910 0.000000 21 C 5.870614 2.426548 2.775437 2.403988 1.392718 22 C 4.485228 1.400519 2.401724 2.776964 2.411827 23 H 3.980129 2.149704 3.384854 3.860661 3.392130 24 H 6.426728 3.404541 3.859168 3.387729 2.150517 25 H 7.799121 3.892846 3.394480 2.150308 1.083506 26 H 7.382894 3.405118 2.146877 1.083829 2.149077 27 H 5.384788 2.147256 1.083704 2.147055 3.390820 28 H 2.279634 3.459829 4.163941 5.519168 6.196047 29 H 4.802055 3.614270 3.455342 4.559718 5.555843 30 H 4.634476 2.676228 2.751871 3.648833 4.322049 31 O 3.821589 4.957993 5.553911 6.689145 7.249184 32 H 6.244787 6.273711 6.492193 7.301219 7.860761 33 H 6.017239 5.121648 5.295417 5.898698 6.306558 34 H 6.448024 5.485665 5.347677 6.058835 6.810823 21 22 23 24 25 21 C 0.000000 22 C 1.388958 0.000000 23 H 2.144849 1.083728 0.000000 24 H 1.083745 2.144094 2.465361 0.000000 25 H 2.152307 3.394039 4.286711 2.480284 0.000000 26 H 3.388861 3.860710 4.944379 4.287038 2.479914 27 H 3.859028 3.385079 4.281763 4.942758 4.286710 28 H 5.752607 4.474534 4.492719 6.585991 7.266304 29 H 5.660334 4.821657 5.334967 6.636579 6.477266 30 H 4.275202 3.549863 4.070476 5.159145 5.228802 31 O 6.811447 5.710279 5.670372 7.522470 8.219102 32 H 7.688572 6.935597 7.098417 8.358777 8.640546 33 H 6.165446 5.602321 5.860666 6.786192 7.015028 34 H 6.925008 6.321429 6.747386 7.724417 7.542586 26 27 28 29 30 26 H 0.000000 27 H 2.467359 0.000000 28 H 6.219141 3.928646 0.000000 29 H 4.900483 2.891955 2.655823 0.000000 30 H 4.219855 2.769817 3.081547 1.742563 0.000000 31 O 7.327467 5.395859 2.552874 2.992931 3.180958 32 H 7.721148 6.319176 4.794521 3.743964 3.750010 33 H 6.356893 5.340807 4.687624 3.401815 2.644285 34 H 6.300767 5.040171 4.604202 2.631075 2.818339 31 32 33 34 31 O 0.000000 32 H 2.531180 0.000000 33 H 3.020530 1.779188 0.000000 34 H 3.163580 1.789527 1.758117 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.571281 -1.619996 0.277249 2 6 0 -3.109109 -1.945040 0.056904 3 6 0 -2.277552 -0.850286 -0.612493 4 6 0 -0.802644 -1.096276 -0.549308 5 6 0 0.156023 -0.201662 -0.263401 6 6 0 1.575816 -0.635935 -0.140505 7 6 0 1.910584 -1.874194 0.422741 8 6 0 3.234747 -2.288226 0.502743 9 6 0 4.255801 -1.471348 0.027675 10 6 0 3.939902 -0.232712 -0.522045 11 6 0 2.616309 0.182935 -0.598110 12 1 0 2.384209 1.149911 -1.027780 13 1 0 4.727305 0.413131 -0.892927 14 1 0 5.288593 -1.792342 0.093290 15 1 0 3.469301 -3.247599 0.949093 16 1 0 1.126782 -2.508558 0.818397 17 6 0 -0.133566 1.247642 -0.053441 18 6 0 -0.755817 2.018116 -1.040047 19 6 0 -1.025242 3.367811 -0.830727 20 6 0 -0.678889 3.970364 0.372942 21 6 0 -0.052633 3.216564 1.362515 22 6 0 0.225082 1.872760 1.147414 23 1 0 0.720924 1.294903 1.918574 24 1 0 0.223078 3.678636 2.303247 25 1 0 -0.889170 5.020309 0.538417 26 1 0 -1.501066 3.948389 -1.612523 27 1 0 -1.015885 1.558245 -1.986249 28 1 0 -0.511829 -2.126303 -0.719644 29 1 0 -2.626537 -0.820901 -1.656303 30 1 0 -2.555888 0.118093 -0.190075 31 8 0 -2.637022 -3.009337 0.385331 32 1 0 -5.113058 -2.517384 0.570001 33 1 0 -4.658126 -0.872155 1.071767 34 1 0 -5.017646 -1.184773 -0.620567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4407864 0.3299359 0.2057329 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.3356235084 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.16D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.97D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.000213 0.001661 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) = -732.870072326 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 0.000111785 -0.000056526 -0.000017723 2 6 -0.000192990 0.000208056 0.000198038 3 6 0.000043303 -0.000037470 0.000172218 4 6 0.000089716 0.000005817 -0.000234835 5 6 -0.000167258 -0.000085870 0.000047737 6 6 0.000165570 -0.000027073 -0.000039590 7 6 -0.000235683 0.000053250 0.000225947 8 6 -0.000010253 0.000070748 -0.000215383 9 6 0.000257152 -0.000147992 0.000006972 10 6 -0.000209188 0.000087049 0.000190373 11 6 0.000097846 -0.000031850 -0.000119047 12 1 -0.000032591 0.000062485 -0.000000473 13 1 0.000027910 -0.000011006 -0.000029164 14 1 -0.000043093 0.000031342 -0.000007761 15 1 -0.000000220 -0.000021770 0.000036775 16 1 0.000057578 -0.000002331 -0.000034812 17 6 0.000104899 0.000385527 0.000113669 18 6 0.000101422 -0.000140416 -0.000098223 19 6 -0.000135929 -0.000120879 -0.000003710 20 6 -0.000053598 0.000208387 0.000079797 21 6 0.000226108 -0.000111043 -0.000096307 22 6 -0.000247057 -0.000147804 0.000004679 23 1 0.000024926 -0.000033400 0.000017995 24 1 -0.000027162 0.000013331 0.000000606 25 1 0.000009649 -0.000024773 0.000015330 26 1 0.000013677 0.000015045 -0.000012527 27 1 -0.000031418 0.000004280 0.000001169 28 1 -0.000005509 -0.000030441 0.000026799 29 1 -0.000004931 -0.000024761 -0.000034808 30 1 -0.000019927 -0.000004949 -0.000043796 31 8 0.000153522 -0.000084882 -0.000110058 32 1 -0.000011240 -0.000009587 -0.000019480 33 1 -0.000048411 0.000006670 -0.000002097 34 1 -0.000008602 0.000002838 -0.000018310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385527 RMS 0.000107915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264209 RMS 0.000056025 Search for a local minimum. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -7.97D-06 DEPred=-6.29D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 3.1350D+00 2.2748D-01 Trust test= 1.27D+00 RLast= 7.58D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00188 0.00330 0.00492 0.01409 Eigenvalues --- 0.01536 0.01552 0.01834 0.01990 0.02013 Eigenvalues --- 0.02078 0.02098 0.02109 0.02154 0.02177 Eigenvalues --- 0.02236 0.02243 0.02254 0.02259 0.02265 Eigenvalues --- 0.02270 0.02282 0.02290 0.02481 0.02743 Eigenvalues --- 0.03236 0.03446 0.04873 0.06276 0.06903 Eigenvalues --- 0.07376 0.10264 0.13195 0.14320 0.15705 Eigenvalues --- 0.15959 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16008 0.16040 0.16056 Eigenvalues --- 0.16169 0.16354 0.21337 0.21868 0.21992 Eigenvalues --- 0.22024 0.22064 0.22171 0.23214 0.23261 Eigenvalues --- 0.24110 0.25005 0.25285 0.25323 0.26604 Eigenvalues --- 0.29114 0.30825 0.31175 0.32686 0.33996 Eigenvalues --- 0.34056 0.34282 0.34444 0.35044 0.35509 Eigenvalues --- 0.35515 0.35525 0.35534 0.35608 0.35616 Eigenvalues --- 0.35856 0.36011 0.36415 0.37141 0.37442 Eigenvalues --- 0.38541 0.40884 0.41440 0.41851 0.42699 Eigenvalues --- 0.44752 0.45705 0.46540 0.46823 0.47392 Eigenvalues --- 0.47524 0.48144 0.49431 0.52821 0.57377 Eigenvalues --- 1.01056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.04324477D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62985 -0.78884 0.19312 -0.09096 0.09088 RFO-DIIS coefs: -0.01615 -0.01621 -0.00169 Iteration 1 RMS(Cart)= 0.00611711 RMS(Int)= 0.00004092 Iteration 2 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86102 0.00005 -0.00002 0.00026 0.00024 2.86126 R2 2.05671 0.00002 0.00004 0.00003 0.00007 2.05678 R3 2.06842 -0.00003 0.00013 -0.00009 0.00004 2.06847 R4 2.06554 0.00000 -0.00019 0.00004 -0.00015 2.06540 R5 2.88953 0.00001 -0.00045 0.00019 -0.00026 2.88927 R6 2.28607 -0.00020 -0.00002 -0.00014 -0.00015 2.28592 R7 2.82819 -0.00012 -0.00001 -0.00024 -0.00026 2.82794 R8 2.08058 0.00004 -0.00004 0.00012 0.00008 2.08066 R9 2.06462 -0.00001 0.00016 -0.00007 0.00010 2.06472 R10 2.53612 -0.00001 -0.00005 0.00013 0.00007 2.53620 R11 2.04802 0.00002 0.00004 0.00001 0.00005 2.04806 R12 2.81532 -0.00001 -0.00034 0.00020 -0.00015 2.81517 R13 2.82097 -0.00001 0.00023 -0.00002 0.00020 2.82117 R14 2.64737 0.00014 0.00008 0.00027 0.00036 2.64773 R15 2.64736 -0.00002 0.00010 -0.00010 0.00001 2.64736 R16 2.62613 -0.00013 -0.00010 -0.00021 -0.00031 2.62582 R17 2.04694 -0.00001 0.00001 -0.00003 -0.00002 2.04692 R18 2.62905 0.00011 0.00004 0.00020 0.00024 2.62929 R19 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R20 2.62951 -0.00016 -0.00010 -0.00026 -0.00037 2.62914 R21 2.04754 0.00001 0.00001 0.00000 0.00001 2.04756 R22 2.62559 0.00010 0.00007 0.00017 0.00024 2.62584 R23 2.04813 0.00000 -0.00001 0.00001 0.00000 2.04813 R24 2.04713 -0.00005 -0.00004 -0.00010 -0.00014 2.04700 R25 2.64171 0.00012 -0.00009 0.00033 0.00025 2.64196 R26 2.64660 -0.00021 -0.00012 -0.00031 -0.00043 2.64617 R27 2.63078 -0.00010 0.00007 -0.00023 -0.00016 2.63062 R28 2.04790 0.00001 0.00003 -0.00002 0.00001 2.04791 R29 2.62655 0.00011 -0.00003 0.00022 0.00019 2.62674 R30 2.04814 0.00000 0.00000 0.00001 0.00001 2.04815 R31 2.63186 -0.00012 0.00002 -0.00025 -0.00022 2.63163 R32 2.04753 0.00000 0.00001 -0.00000 0.00001 2.04754 R33 2.62475 0.00013 -0.00001 0.00025 0.00024 2.62499 R34 2.04798 -0.00000 0.00001 -0.00001 0.00000 2.04798 R35 2.04795 -0.00003 0.00001 -0.00008 -0.00007 2.04788 A1 1.92078 -0.00000 -0.00001 -0.00006 -0.00007 1.92071 A2 1.90600 0.00000 -0.00112 0.00036 -0.00076 1.90524 A3 1.93942 0.00003 0.00122 -0.00014 0.00108 1.94051 A4 1.90562 -0.00001 -0.00091 -0.00001 -0.00093 1.90469 A5 1.92407 -0.00002 0.00053 -0.00027 0.00027 1.92433 A6 1.86689 0.00001 0.00024 0.00013 0.00037 1.86725 A7 2.02108 -0.00010 -0.00014 -0.00020 -0.00033 2.02075 A8 2.12499 0.00003 -0.00021 0.00013 -0.00008 2.12490 A9 2.13709 0.00007 0.00034 0.00007 0.00041 2.13750 A10 1.98208 0.00004 0.00037 0.00007 0.00044 1.98251 A11 1.83565 -0.00002 0.00010 -0.00026 -0.00017 1.83549 A12 1.90369 -0.00005 -0.00034 -0.00020 -0.00054 1.90315 A13 1.93562 0.00001 0.00030 0.00015 0.00045 1.93607 A14 1.96105 0.00003 0.00007 0.00018 0.00025 1.96130 A15 1.83604 -0.00001 -0.00056 0.00003 -0.00053 1.83551 A16 2.21855 -0.00007 -0.00045 0.00032 -0.00013 2.21842 A17 1.99767 0.00006 0.00010 -0.00009 0.00002 1.99768 A18 2.06616 0.00001 0.00038 -0.00025 0.00013 2.06628 A19 2.09904 0.00026 0.00059 0.00023 0.00082 2.09986 A20 2.13953 -0.00015 -0.00071 -0.00017 -0.00088 2.13865 A21 2.04461 -0.00011 0.00012 -0.00006 0.00007 2.04467 A22 2.11595 0.00007 0.00011 0.00005 0.00016 2.11611 A23 2.10655 -0.00007 -0.00006 0.00002 -0.00003 2.10651 A24 2.06065 -0.00001 -0.00005 -0.00008 -0.00013 2.06052 A25 2.11085 -0.00002 0.00001 -0.00000 0.00001 2.11086 A26 2.08470 -0.00005 -0.00009 -0.00024 -0.00033 2.08437 A27 2.08745 0.00008 0.00007 0.00024 0.00031 2.08776 A28 2.09986 0.00001 0.00002 0.00001 0.00004 2.09989 A29 2.08707 0.00004 -0.00001 0.00022 0.00021 2.08728 A30 2.09618 -0.00005 -0.00001 -0.00023 -0.00024 2.09594 A31 2.08398 0.00004 0.00002 0.00004 0.00006 2.08404 A32 2.10011 -0.00007 -0.00012 -0.00026 -0.00037 2.09973 A33 2.09906 0.00004 0.00009 0.00022 0.00031 2.09937 A34 2.09925 -0.00001 -0.00000 -0.00003 -0.00003 2.09921 A35 2.09520 0.00005 0.00014 0.00018 0.00032 2.09552 A36 2.08874 -0.00004 -0.00013 -0.00015 -0.00029 2.08845 A37 2.11156 -0.00000 -0.00000 0.00006 0.00005 2.11162 A38 2.08540 -0.00002 -0.00006 -0.00000 -0.00006 2.08533 A39 2.08616 0.00002 0.00007 -0.00006 0.00001 2.08617 A40 2.12020 -0.00019 -0.00049 -0.00045 -0.00095 2.11925 A41 2.09933 0.00011 0.00029 0.00044 0.00073 2.10006 A42 2.06363 0.00008 0.00021 0.00001 0.00021 2.06384 A43 2.11107 -0.00004 -0.00009 0.00001 -0.00008 2.11099 A44 2.08191 -0.00001 -0.00001 -0.00009 -0.00009 2.08182 A45 2.09007 0.00005 0.00009 0.00008 0.00017 2.09024 A46 2.09703 -0.00002 -0.00006 -0.00003 -0.00010 2.09694 A47 2.08960 0.00003 0.00002 0.00013 0.00015 2.08975 A48 2.09653 -0.00001 0.00005 -0.00010 -0.00005 2.09648 A49 2.08603 0.00002 0.00007 0.00001 0.00007 2.08610 A50 2.09901 -0.00002 0.00002 -0.00012 -0.00009 2.09891 A51 2.09813 0.00001 -0.00009 0.00011 0.00002 2.09815 A52 2.09846 0.00001 0.00001 0.00004 0.00005 2.09852 A53 2.09486 0.00002 -0.00004 0.00014 0.00010 2.09495 A54 2.08986 -0.00003 0.00003 -0.00018 -0.00015 2.08971 A55 2.10996 -0.00004 -0.00013 -0.00003 -0.00016 2.10980 A56 2.08209 0.00002 -0.00008 0.00020 0.00012 2.08221 A57 2.09112 0.00002 0.00020 -0.00017 0.00004 2.09116 D1 2.94571 -0.00003 -0.01140 -0.00023 -0.01164 2.93407 D2 -0.18860 0.00001 -0.01071 -0.00035 -0.01106 -0.19966 D3 -1.24588 -0.00005 -0.01323 -0.00006 -0.01329 -1.25917 D4 1.90299 -0.00001 -0.01253 -0.00017 -0.01271 1.89029 D5 0.80944 -0.00002 -0.01290 0.00024 -0.01266 0.79678 D6 -2.32487 0.00002 -0.01220 0.00012 -0.01208 -2.33695 D7 2.93045 0.00002 0.00104 -0.00052 0.00052 2.93097 D8 -1.23321 0.00004 0.00168 -0.00047 0.00122 -1.23199 D9 0.72866 -0.00000 0.00095 -0.00065 0.00029 0.72895 D10 -0.21848 -0.00002 0.00034 -0.00041 -0.00007 -0.21855 D11 1.90105 -0.00001 0.00098 -0.00035 0.00063 1.90168 D12 -2.42027 -0.00004 0.00024 -0.00054 -0.00029 -2.42056 D13 -2.38443 0.00000 -0.00640 0.00035 -0.00605 -2.39048 D14 0.71276 0.00002 -0.00554 -0.00011 -0.00564 0.70711 D15 1.83608 0.00000 -0.00697 0.00053 -0.00645 1.82964 D16 -1.34992 0.00002 -0.00611 0.00007 -0.00604 -1.35595 D17 -0.21331 -0.00001 -0.00651 0.00027 -0.00624 -0.21954 D18 2.88388 0.00000 -0.00565 -0.00018 -0.00583 2.87805 D19 3.06006 0.00001 0.00101 -0.00089 0.00012 3.06018 D20 -0.07954 -0.00000 0.00034 -0.00077 -0.00042 -0.07997 D21 -0.03559 -0.00000 0.00012 -0.00042 -0.00030 -0.03589 D22 3.10800 -0.00002 -0.00054 -0.00030 -0.00085 3.10715 D23 -0.63577 0.00002 0.00154 0.00077 0.00231 -0.63346 D24 2.49622 0.00004 0.00134 0.00095 0.00229 2.49851 D25 2.50394 0.00004 0.00216 0.00066 0.00282 2.50676 D26 -0.64726 0.00006 0.00196 0.00084 0.00280 -0.64446 D27 -1.01006 0.00005 0.00140 0.00066 0.00206 -1.00800 D28 2.13900 0.00007 0.00114 0.00150 0.00263 2.14164 D29 2.13347 0.00004 0.00076 0.00077 0.00153 2.13500 D30 -1.00065 0.00006 0.00049 0.00161 0.00210 -0.99855 D31 3.11213 0.00001 -0.00024 0.00020 -0.00005 3.11208 D32 -0.05018 0.00000 -0.00060 0.00014 -0.00046 -0.05063 D33 -0.02010 -0.00001 -0.00005 0.00002 -0.00003 -0.02013 D34 3.10078 -0.00001 -0.00041 -0.00003 -0.00044 3.10034 D35 -3.10858 -0.00001 0.00010 -0.00015 -0.00005 -3.10863 D36 0.02094 0.00001 0.00027 0.00004 0.00031 0.02125 D37 0.02370 0.00001 -0.00009 0.00003 -0.00006 0.02364 D38 -3.12996 0.00003 0.00008 0.00022 0.00030 -3.12966 D39 0.00560 0.00000 0.00009 -0.00010 -0.00001 0.00559 D40 3.13421 0.00001 0.00022 0.00000 0.00023 3.13443 D41 -3.11524 0.00001 0.00044 -0.00004 0.00040 -3.11484 D42 0.01336 0.00001 0.00058 0.00006 0.00064 0.01400 D43 0.00586 0.00001 0.00002 0.00013 0.00015 0.00601 D44 3.13761 -0.00000 -0.00018 0.00006 -0.00012 3.13749 D45 -3.12268 0.00000 -0.00011 0.00002 -0.00009 -3.12277 D46 0.00907 -0.00001 -0.00031 -0.00005 -0.00036 0.00871 D47 -0.00229 -0.00001 -0.00017 -0.00008 -0.00024 -0.00253 D48 3.13880 -0.00001 -0.00007 -0.00007 -0.00015 3.13865 D49 -3.13405 0.00000 0.00004 -0.00001 0.00003 -3.13402 D50 0.00705 0.00000 0.00013 -0.00000 0.00012 0.00717 D51 -0.01282 0.00000 0.00020 -0.00000 0.00020 -0.01262 D52 3.14085 -0.00002 0.00003 -0.00019 -0.00016 3.14069 D53 3.12927 0.00000 0.00011 -0.00000 0.00011 3.12937 D54 -0.00025 -0.00002 -0.00006 -0.00019 -0.00025 -0.00050 D55 3.13738 0.00001 0.00002 0.00038 0.00041 3.13779 D56 -0.02187 0.00002 0.00018 0.00018 0.00036 -0.02151 D57 -0.01153 -0.00001 0.00028 -0.00044 -0.00015 -0.01169 D58 3.11240 -0.00000 0.00044 -0.00064 -0.00020 3.11220 D59 -3.12806 -0.00001 -0.00003 -0.00039 -0.00043 -3.12848 D60 0.00761 0.00000 0.00014 -0.00028 -0.00014 0.00746 D61 0.02077 0.00000 -0.00029 0.00042 0.00013 0.02090 D62 -3.12675 0.00002 -0.00011 0.00053 0.00041 -3.12634 D63 -0.00265 0.00000 -0.00009 0.00016 0.00006 -0.00259 D64 3.13275 0.00001 0.00014 0.00001 0.00016 3.13290 D65 -3.12650 -0.00000 -0.00025 0.00036 0.00011 -3.12639 D66 0.00890 0.00000 -0.00002 0.00022 0.00020 0.00910 D67 0.00792 0.00000 -0.00010 0.00015 0.00004 0.00797 D68 -3.13987 -0.00001 -0.00019 -0.00030 -0.00049 -3.14036 D69 -3.12745 -0.00000 -0.00034 0.00029 -0.00005 -3.12750 D70 0.00794 -0.00002 -0.00042 -0.00016 -0.00058 0.00736 D71 0.00124 -0.00000 0.00010 -0.00016 -0.00006 0.00118 D72 3.13912 -0.00000 0.00021 -0.00016 0.00005 3.13917 D73 -3.13416 0.00001 0.00018 0.00029 0.00047 -3.13369 D74 0.00372 0.00001 0.00029 0.00029 0.00058 0.00430 D75 -0.01587 0.00000 0.00010 -0.00013 -0.00002 -0.01589 D76 3.13168 -0.00002 -0.00007 -0.00024 -0.00031 3.13137 D77 3.12943 0.00000 -0.00001 -0.00013 -0.00013 3.12929 D78 -0.00621 -0.00002 -0.00018 -0.00024 -0.00042 -0.00663 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.034890 0.001800 NO RMS Displacement 0.006118 0.001200 NO Predicted change in Energy=-1.475506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500209 0.622565 -0.034002 2 6 0 0.172769 0.297970 1.408203 3 6 0 1.266719 -0.428575 2.191174 4 6 0 1.018822 -0.472363 3.666328 5 6 0 1.913528 -0.261939 4.644311 6 6 0 1.479080 -0.241098 6.069126 7 6 0 0.242144 0.299886 6.443900 8 6 0 -0.171968 0.284684 7.770193 9 6 0 0.643344 -0.265611 8.754228 10 6 0 1.880448 -0.794216 8.399525 11 6 0 2.296300 -0.775270 7.073814 12 1 0 3.262199 -1.189391 6.811298 13 1 0 2.525265 -1.223037 9.157809 14 1 0 0.321927 -0.273965 9.788945 15 1 0 -1.130212 0.715266 8.036665 16 1 0 -0.390495 0.753451 5.690687 17 6 0 3.364226 -0.039284 4.371091 18 6 0 4.128202 -0.981891 3.676530 19 6 0 5.479276 -0.762116 3.423260 20 6 0 6.089766 0.408265 3.858731 21 6 0 5.342530 1.353106 4.557478 22 6 0 3.997093 1.126914 4.818616 23 1 0 3.424400 1.862480 5.371207 24 1 0 5.810736 2.267466 4.902777 25 1 0 7.140978 0.581731 3.661602 26 1 0 6.054814 -1.509860 2.890036 27 1 0 3.661890 -1.902825 3.346596 28 1 0 -0.012424 -0.658746 3.942714 29 1 0 1.298088 -1.444274 1.767317 30 1 0 2.234937 0.013895 1.945102 31 8 0 -0.892728 0.590722 1.900418 32 1 0 -0.398802 0.941604 -0.558030 33 1 0 1.237619 1.431002 -0.061828 34 1 0 0.948591 -0.236146 -0.540097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514111 0.000000 3 C 2.577565 1.528934 0.000000 4 C 3.893619 2.531471 1.496479 0.000000 5 C 4.966530 3.717006 2.542441 1.342098 0.000000 6 C 6.241175 4.870446 3.888284 2.457388 1.489724 7 C 6.491065 5.036175 4.434646 2.985716 2.519463 8 C 7.840372 6.371337 5.805515 4.339678 3.797266 9 C 8.834157 7.382624 6.594606 5.105924 4.301721 10 C 8.662372 7.279259 6.249318 4.821736 3.792894 11 C 7.463305 6.144947 5.002040 3.651666 2.512470 12 H 7.600652 6.399239 5.089826 3.929085 2.715680 13 H 9.591479 8.240394 7.123840 5.743626 4.655061 14 H 9.865385 8.401559 7.657849 6.165343 5.385220 15 H 8.234229 6.768191 6.420546 5.012849 4.661261 16 H 5.795045 4.343316 4.048473 2.754418 2.726617 17 C 5.295798 4.367818 3.050101 2.487000 1.492900 18 C 5.431819 4.735906 3.271166 3.150869 2.521847 19 C 6.217805 5.774361 4.401694 4.476459 3.802065 20 C 6.814869 6.405318 5.171347 5.150437 4.302008 21 C 6.712931 6.144727 5.038453 4.777126 3.791301 22 C 6.002539 5.190715 4.096088 3.571492 2.510088 23 H 6.269334 5.359682 4.474050 3.760971 2.706338 24 H 7.434997 6.919366 5.938814 5.656670 4.653271 25 H 7.599932 7.329001 6.139201 6.212240 5.385511 26 H 6.629545 6.329497 4.958169 5.200024 4.667444 27 H 5.272785 4.557941 3.040601 3.022294 2.726415 28 H 4.209373 2.715391 2.181073 1.083788 2.087818 29 H 2.855378 2.104927 1.101037 2.151475 3.170769 30 H 2.701224 2.149766 1.092601 2.162869 2.732236 31 O 2.383961 1.209655 2.405560 2.811158 4.016348 32 H 1.088399 2.146400 3.494206 4.674844 5.818912 33 H 1.094585 2.139779 2.921453 4.191636 5.046844 34 H 1.092961 2.164036 2.756462 4.213638 5.273505 6 7 8 9 10 6 C 0.000000 7 C 1.401117 0.000000 8 C 2.428175 1.389523 0.000000 9 C 2.812264 2.412129 1.391360 0.000000 10 C 2.428538 2.775891 2.402602 1.391282 0.000000 11 C 1.400923 2.402563 2.775030 2.411599 1.389533 12 H 2.151649 3.387279 3.858223 3.389211 2.141930 13 H 3.405682 3.859694 3.387295 2.149691 1.083822 14 H 3.895785 3.394848 2.152064 1.083521 2.151776 15 H 3.405033 2.143083 1.083809 2.150004 3.387371 16 H 2.151198 1.083182 2.142858 3.390073 3.858790 17 C 2.545158 3.762840 4.915640 5.163944 4.358876 18 C 3.645701 4.939913 6.070729 6.200026 5.233957 19 C 4.824275 6.138376 7.206120 7.214705 6.141319 20 C 5.154216 6.394492 7.384045 7.354149 6.307386 21 C 4.444413 5.539114 6.470915 6.505021 5.599850 22 C 3.126599 4.174346 5.177086 5.354979 4.581903 23 H 2.948966 3.703933 4.602003 4.869073 4.314224 24 H 5.139700 6.103741 6.924323 6.924746 6.086732 25 H 6.207278 7.444093 8.393326 8.298920 7.212095 26 H 5.714342 7.049273 8.112283 8.075946 6.949240 27 H 3.864991 5.112717 6.249149 6.405823 5.471255 28 H 2.630711 2.690670 3.945263 4.871883 4.844015 29 H 4.470565 5.101719 6.417544 7.115818 6.689387 30 H 4.200465 4.928711 6.308581 6.998249 6.514467 31 O 4.867805 4.692094 5.921774 7.075841 7.200483 32 H 6.988878 7.060428 8.357170 9.447835 9.404565 33 H 6.359466 6.677940 8.039995 8.997471 8.772645 34 H 6.630480 7.040072 8.401657 9.299383 9.005368 11 12 13 14 15 11 C 0.000000 12 H 1.083223 0.000000 13 H 2.143818 2.459739 0.000000 14 H 3.394318 4.283642 2.480680 0.000000 15 H 3.858726 4.941915 4.286782 2.481486 0.000000 16 H 3.386575 4.286325 4.942580 4.284722 2.460133 17 C 2.997808 2.699587 5.001780 6.218022 5.848569 18 C 3.865242 3.258802 5.715941 7.235365 7.038611 19 C 4.843351 4.071461 6.467123 8.207221 8.194602 20 C 5.111546 4.389225 6.591437 8.300653 8.347303 21 C 4.487922 3.983939 5.978004 7.431154 7.376176 22 C 3.405425 3.142629 5.149479 6.338255 6.067500 23 H 3.336046 3.378474 4.966610 5.805699 5.400487 24 H 5.130586 4.699719 6.409620 7.775638 7.772217 25 H 6.079107 5.301168 7.400694 9.207388 9.357969 26 H 5.671864 4.824696 7.198955 9.054743 9.113922 27 H 4.126544 3.559902 5.960219 7.437230 7.198291 28 H 3.891987 4.385603 5.827135 5.868411 4.460694 29 H 5.440855 5.418897 7.494950 8.165110 7.061514 30 H 5.189434 5.116936 7.323758 8.078882 6.994518 31 O 6.228953 6.674502 8.224483 8.028195 6.142104 32 H 8.273831 8.500063 10.374650 10.443033 8.628730 33 H 7.543594 7.629236 9.680064 10.039079 8.467850 34 H 7.751040 7.765596 9.874677 10.348103 8.876230 16 17 18 19 20 16 H 0.000000 17 C 4.058040 0.000000 18 C 5.242792 1.398064 0.000000 19 C 6.472431 2.427819 1.392065 0.000000 20 C 6.743070 2.809160 2.411113 1.390009 0.000000 21 C 5.874633 2.426350 2.775405 2.404020 1.392599 22 C 4.488976 1.400292 2.401793 2.777106 2.411869 23 H 3.985653 2.149548 3.384925 3.860766 3.392123 24 H 6.431820 3.404291 3.859135 3.387802 2.150469 25 H 7.801906 3.892671 3.394400 2.150345 1.083511 26 H 7.382968 3.405199 2.146894 1.083833 2.149138 27 H 5.382600 2.147319 1.083708 2.147088 3.390871 28 H 2.278738 3.459625 4.161738 5.517181 6.195344 29 H 4.803555 3.608679 3.445060 4.548606 5.546719 30 H 4.633491 2.676479 2.752070 3.648681 4.321714 31 O 3.826860 4.962136 5.553146 6.689668 7.254206 32 H 6.251555 6.278436 6.490385 7.301036 7.867258 33 H 6.016747 5.131760 5.305925 5.911620 6.321400 34 H 6.449428 5.476661 5.333480 6.042512 6.796811 21 22 23 24 25 21 C 0.000000 22 C 1.389084 0.000000 23 H 2.144956 1.083693 0.000000 24 H 1.083745 2.144118 2.465369 0.000000 25 H 2.152215 3.394100 4.286726 2.480274 0.000000 26 H 3.388847 3.860856 4.944488 4.287061 2.479882 27 H 3.858999 3.385044 4.281701 4.942729 4.286759 28 H 5.753348 4.475714 4.495434 6.587385 7.265602 29 H 5.654011 4.817268 5.333277 6.631148 6.467795 30 H 4.274942 3.549801 4.070661 5.158756 5.228580 31 O 6.820531 5.719593 5.683426 7.534061 8.224493 32 H 7.700692 6.947414 7.114825 8.374765 8.647721 33 H 6.180157 5.614793 5.872482 6.801498 7.030991 34 H 6.915034 6.314041 6.743691 7.715790 7.527872 26 27 28 29 30 26 H 0.000000 27 H 2.467581 0.000000 28 H 6.216422 3.924751 0.000000 29 H 4.887867 2.879575 2.658355 0.000000 30 H 4.219738 2.770234 3.081158 1.742283 0.000000 31 O 7.325308 5.390153 2.550898 2.993092 3.180726 32 H 7.716735 6.310792 4.792401 3.738861 3.750053 33 H 6.369265 5.348723 4.686791 3.408318 2.651528 34 H 6.281853 5.024560 4.604101 2.627904 2.809524 31 32 33 34 31 O 0.000000 32 H 2.532005 0.000000 33 H 3.015768 1.778652 0.000000 34 H 3.167062 1.789660 1.758311 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.574770 -1.614583 0.278185 2 6 0 -3.113161 -1.942046 0.056824 3 6 0 -2.279150 -0.845702 -0.606572 4 6 0 -0.804844 -1.094892 -0.545130 5 6 0 0.156063 -0.202106 -0.260845 6 6 0 1.575379 -0.638078 -0.139399 7 6 0 1.909371 -1.877758 0.421647 8 6 0 3.233030 -2.293136 0.500142 9 6 0 4.254699 -1.476405 0.025772 10 6 0 3.939834 -0.236632 -0.521482 11 6 0 2.616487 0.180469 -0.596192 12 1 0 2.385140 1.148444 -1.023831 13 1 0 4.727473 0.409299 -0.891710 14 1 0 5.287109 -1.798826 0.090513 15 1 0 3.467143 -3.253532 0.944518 16 1 0 1.125016 -2.511624 0.816975 17 6 0 -0.131481 1.247874 -0.051977 18 6 0 -0.755835 2.016687 -1.038736 19 6 0 -1.023342 3.367035 -0.831747 20 6 0 -0.672861 3.971935 0.369662 21 6 0 -0.044481 3.219848 1.359024 22 6 0 0.231340 1.875156 1.146228 23 1 0 0.729133 1.298677 1.917114 24 1 0 0.234400 3.683682 2.297952 25 1 0 -0.881245 5.022572 0.533167 26 1 0 -1.500940 3.946393 -1.613373 27 1 0 -1.018916 1.554760 -1.983106 28 1 0 -0.516464 -2.125587 -0.715723 29 1 0 -2.628745 -0.809441 -1.650005 30 1 0 -2.555779 0.120808 -0.178658 31 8 0 -2.644039 -3.009316 0.379506 32 1 0 -5.121032 -2.514459 0.554650 33 1 0 -4.660231 -0.880706 1.085798 34 1 0 -5.017407 -1.161920 -0.612732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4407829 0.3298334 0.2055936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.2881344979 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.15D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.92D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000051 -0.000159 0.000652 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -732.870074412 A.U. after 11 cycles NFock= 11 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 0.000054842 0.000016009 -0.000009503 2 6 -0.000147151 0.000043402 0.000046107 3 6 0.000081660 0.000004560 0.000089500 4 6 0.000017643 0.000003208 -0.000090674 5 6 -0.000038984 -0.000002495 -0.000016521 6 6 0.000071911 -0.000024993 0.000014077 7 6 -0.000094546 0.000034535 0.000092148 8 6 -0.000014125 0.000027958 -0.000115968 9 6 0.000119389 -0.000063642 0.000014771 10 6 -0.000088573 0.000033533 0.000080484 11 6 0.000028541 0.000005885 -0.000086458 12 1 -0.000003590 0.000028176 0.000000111 13 1 0.000009808 -0.000003809 -0.000010230 14 1 -0.000018691 0.000011202 -0.000004187 15 1 0.000003294 -0.000006290 0.000020174 16 1 0.000020167 -0.000007472 -0.000017407 17 6 0.000007237 0.000142535 0.000102138 18 6 0.000112390 -0.000067594 -0.000071534 19 6 -0.000111075 -0.000080760 -0.000005927 20 6 -0.000017201 0.000131922 0.000066833 21 6 0.000134412 -0.000054757 -0.000062127 22 6 -0.000134679 -0.000081751 -0.000002648 23 1 0.000013396 -0.000011443 0.000017690 24 1 -0.000014409 0.000005599 0.000004775 25 1 0.000002220 -0.000012050 -0.000002129 26 1 0.000011576 0.000009761 -0.000002043 27 1 -0.000010578 0.000011913 0.000007035 28 1 -0.000002602 -0.000023867 0.000014295 29 1 -0.000038554 -0.000009745 -0.000022088 30 1 -0.000007725 -0.000017281 -0.000006204 31 8 0.000085074 -0.000028468 -0.000037354 32 1 -0.000007657 -0.000005191 -0.000009395 33 1 -0.000017876 -0.000001943 0.000001760 34 1 -0.000005543 -0.000006647 0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147151 RMS 0.000053953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101084 RMS 0.000026060 Search for a local minimum. Step number 18 out of a maximum of 180 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 16 17 18 DE= -2.09D-06 DEPred=-1.48D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 3.1350D+00 1.0315D-01 Trust test= 1.41D+00 RLast= 3.44D-02 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00210 0.00334 0.00503 0.01371 Eigenvalues --- 0.01540 0.01551 0.01800 0.01990 0.02012 Eigenvalues --- 0.02078 0.02097 0.02110 0.02154 0.02177 Eigenvalues --- 0.02233 0.02241 0.02253 0.02258 0.02265 Eigenvalues --- 0.02270 0.02279 0.02289 0.02411 0.02629 Eigenvalues --- 0.03113 0.03231 0.04878 0.06315 0.06912 Eigenvalues --- 0.07353 0.10147 0.13249 0.14218 0.15575 Eigenvalues --- 0.15762 0.15959 0.15995 0.15999 0.16000 Eigenvalues --- 0.16002 0.16006 0.16008 0.16022 0.16047 Eigenvalues --- 0.16062 0.16330 0.21173 0.21896 0.21963 Eigenvalues --- 0.22039 0.22053 0.22086 0.23206 0.23428 Eigenvalues --- 0.24159 0.24481 0.25018 0.25304 0.26119 Eigenvalues --- 0.29075 0.30662 0.31196 0.32334 0.33996 Eigenvalues --- 0.34068 0.34239 0.34444 0.35034 0.35491 Eigenvalues --- 0.35511 0.35519 0.35531 0.35550 0.35611 Eigenvalues --- 0.35622 0.35886 0.36384 0.37141 0.37441 Eigenvalues --- 0.38490 0.40788 0.41028 0.41760 0.42119 Eigenvalues --- 0.43942 0.44947 0.46471 0.46800 0.47291 Eigenvalues --- 0.47471 0.47532 0.48207 0.53453 0.58348 Eigenvalues --- 0.99867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.08016357D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79472 -1.12492 0.26596 0.12398 -0.06457 RFO-DIIS coefs: -0.02359 0.05487 -0.02930 0.00285 Iteration 1 RMS(Cart)= 0.00153921 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86126 0.00002 0.00019 -0.00005 0.00014 2.86140 R2 2.05678 0.00001 0.00003 0.00002 0.00005 2.05683 R3 2.06847 -0.00001 -0.00007 0.00000 -0.00007 2.06839 R4 2.06540 0.00000 0.00002 -0.00001 0.00001 2.06540 R5 2.88927 0.00004 0.00013 0.00009 0.00021 2.88948 R6 2.28592 -0.00010 -0.00016 -0.00002 -0.00018 2.28574 R7 2.82794 -0.00005 -0.00028 -0.00001 -0.00029 2.82765 R8 2.08066 0.00002 0.00009 -0.00002 0.00007 2.08073 R9 2.06472 -0.00001 -0.00004 -0.00000 -0.00004 2.06467 R10 2.53620 0.00001 0.00007 -0.00001 0.00006 2.53626 R11 2.04806 0.00001 0.00004 0.00002 0.00006 2.04812 R12 2.81517 -0.00002 0.00013 -0.00016 -0.00004 2.81513 R13 2.82117 -0.00002 0.00012 -0.00006 0.00006 2.82123 R14 2.64773 0.00005 0.00026 -0.00001 0.00025 2.64797 R15 2.64736 -0.00004 -0.00003 -0.00010 -0.00014 2.64722 R16 2.62582 -0.00006 -0.00021 -0.00005 -0.00026 2.62555 R17 2.04692 -0.00000 -0.00002 0.00001 -0.00001 2.04691 R18 2.62929 0.00006 0.00018 0.00005 0.00023 2.62952 R19 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R20 2.62914 -0.00007 -0.00027 -0.00002 -0.00029 2.62885 R21 2.04756 0.00000 0.00001 0.00000 0.00001 2.04757 R22 2.62584 0.00005 0.00017 0.00004 0.00021 2.62605 R23 2.04813 0.00000 0.00001 -0.00001 -0.00000 2.04813 R24 2.04700 -0.00001 -0.00011 0.00005 -0.00006 2.04693 R25 2.64196 0.00008 0.00032 0.00004 0.00036 2.64232 R26 2.64617 -0.00010 -0.00034 -0.00002 -0.00037 2.64580 R27 2.63062 -0.00007 -0.00020 -0.00007 -0.00028 2.63035 R28 2.04791 -0.00001 -0.00005 0.00003 -0.00002 2.04789 R29 2.62674 0.00008 0.00019 0.00009 0.00028 2.62702 R30 2.04815 0.00000 0.00001 -0.00001 0.00000 2.04815 R31 2.63163 -0.00008 -0.00025 -0.00007 -0.00032 2.63131 R32 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R33 2.62499 0.00008 0.00024 0.00006 0.00030 2.62529 R34 2.04798 -0.00000 -0.00000 0.00000 0.00000 2.04798 R35 2.04788 -0.00001 -0.00008 0.00004 -0.00004 2.04784 A1 1.92071 0.00000 -0.00006 0.00005 -0.00001 1.92069 A2 1.90524 0.00000 0.00023 -0.00016 0.00007 1.90531 A3 1.94051 -0.00001 -0.00003 -0.00003 -0.00006 1.94045 A4 1.90469 -0.00000 -0.00007 0.00002 -0.00005 1.90465 A5 1.92433 -0.00000 -0.00020 0.00006 -0.00014 1.92419 A6 1.86725 0.00001 0.00014 0.00006 0.00020 1.86745 A7 2.02075 -0.00004 -0.00028 0.00002 -0.00026 2.02049 A8 2.12490 0.00002 0.00013 -0.00002 0.00012 2.12502 A9 2.13750 0.00001 0.00014 -0.00000 0.00014 2.13764 A10 1.98251 -0.00001 0.00007 -0.00011 -0.00004 1.98247 A11 1.83549 -0.00002 -0.00033 -0.00011 -0.00044 1.83504 A12 1.90315 0.00000 -0.00018 0.00012 -0.00006 1.90310 A13 1.93607 0.00002 0.00020 -0.00006 0.00014 1.93621 A14 1.96130 0.00001 0.00019 0.00010 0.00029 1.96159 A15 1.83551 0.00000 0.00000 0.00007 0.00007 1.83558 A16 2.21842 0.00001 0.00019 -0.00002 0.00017 2.21859 A17 1.99768 0.00001 0.00004 0.00000 0.00005 1.99773 A18 2.06628 -0.00002 -0.00022 0.00001 -0.00021 2.06607 A19 2.09986 0.00006 0.00015 -0.00004 0.00011 2.09997 A20 2.13865 0.00004 -0.00020 0.00011 -0.00009 2.13856 A21 2.04467 -0.00010 0.00005 -0.00007 -0.00002 2.04466 A22 2.11611 0.00002 -0.00005 0.00000 -0.00005 2.11606 A23 2.10651 -0.00004 0.00008 -0.00006 0.00002 2.10653 A24 2.06052 0.00002 -0.00003 0.00006 0.00003 2.06055 A25 2.11086 -0.00002 -0.00003 -0.00002 -0.00006 2.11080 A26 2.08437 -0.00002 -0.00032 0.00002 -0.00030 2.08408 A27 2.08776 0.00004 0.00034 0.00001 0.00035 2.08812 A28 2.09989 0.00000 0.00001 -0.00000 0.00000 2.09990 A29 2.08728 0.00002 0.00022 0.00003 0.00025 2.08753 A30 2.09594 -0.00002 -0.00023 -0.00003 -0.00025 2.09568 A31 2.08404 0.00001 0.00009 -0.00001 0.00008 2.08411 A32 2.09973 -0.00003 -0.00030 -0.00001 -0.00032 2.09941 A33 2.09937 0.00002 0.00022 0.00002 0.00024 2.09961 A34 2.09921 -0.00001 -0.00005 0.00000 -0.00005 2.09917 A35 2.09552 0.00002 0.00021 0.00001 0.00022 2.09574 A36 2.08845 -0.00001 -0.00016 -0.00001 -0.00017 2.08828 A37 2.11162 -0.00001 0.00002 -0.00003 -0.00001 2.11161 A38 2.08533 -0.00000 -0.00003 0.00003 -0.00000 2.08533 A39 2.08617 0.00001 0.00002 0.00000 0.00002 2.08619 A40 2.11925 -0.00002 -0.00050 -0.00000 -0.00050 2.11875 A41 2.10006 0.00001 0.00048 0.00001 0.00049 2.10055 A42 2.06384 0.00002 0.00002 -0.00001 0.00002 2.06386 A43 2.11099 -0.00001 0.00000 -0.00001 -0.00001 2.11098 A44 2.08182 -0.00001 -0.00008 -0.00009 -0.00017 2.08165 A45 2.09024 0.00002 0.00008 0.00010 0.00018 2.09042 A46 2.09694 -0.00000 -0.00004 0.00002 -0.00002 2.09692 A47 2.08975 0.00002 0.00014 0.00003 0.00017 2.08992 A48 2.09648 -0.00001 -0.00010 -0.00005 -0.00015 2.09633 A49 2.08610 0.00000 0.00000 0.00000 0.00001 2.08611 A50 2.09891 -0.00001 -0.00011 -0.00003 -0.00014 2.09878 A51 2.09815 0.00001 0.00010 0.00003 0.00013 2.09828 A52 2.09852 0.00000 0.00006 -0.00003 0.00003 2.09855 A53 2.09495 0.00001 0.00013 0.00004 0.00016 2.09512 A54 2.08971 -0.00002 -0.00019 -0.00001 -0.00020 2.08951 A55 2.10980 -0.00001 -0.00005 0.00003 -0.00002 2.10978 A56 2.08221 0.00001 0.00015 0.00001 0.00016 2.08237 A57 2.09116 -0.00000 -0.00010 -0.00004 -0.00014 2.09102 D1 2.93407 -0.00001 -0.00155 0.00004 -0.00151 2.93256 D2 -0.19966 -0.00001 -0.00095 -0.00008 -0.00102 -0.20068 D3 -1.25917 -0.00001 -0.00153 -0.00001 -0.00154 -1.26070 D4 1.89029 -0.00001 -0.00092 -0.00012 -0.00105 1.88924 D5 0.79678 0.00000 -0.00123 -0.00005 -0.00128 0.79550 D6 -2.33695 0.00000 -0.00063 -0.00017 -0.00079 -2.33774 D7 2.93097 -0.00000 -0.00106 -0.00012 -0.00118 2.92979 D8 -1.23199 -0.00000 -0.00099 -0.00033 -0.00133 -1.23332 D9 0.72895 -0.00001 -0.00123 -0.00026 -0.00148 0.72747 D10 -0.21855 -0.00000 -0.00167 -0.00000 -0.00167 -0.22022 D11 1.90168 -0.00000 -0.00160 -0.00022 -0.00182 1.89986 D12 -2.42056 -0.00001 -0.00183 -0.00014 -0.00198 -2.42254 D13 -2.39048 0.00000 0.00105 0.00026 0.00132 -2.38917 D14 0.70711 0.00000 0.00114 0.00010 0.00124 0.70835 D15 1.82964 0.00003 0.00129 0.00052 0.00181 1.83145 D16 -1.35595 0.00003 0.00137 0.00036 0.00173 -1.35422 D17 -0.21954 0.00001 0.00102 0.00042 0.00144 -0.21810 D18 2.87805 0.00001 0.00111 0.00026 0.00136 2.87941 D19 3.06018 -0.00000 0.00021 -0.00063 -0.00042 3.05976 D20 -0.07997 -0.00000 -0.00023 -0.00051 -0.00074 -0.08070 D21 -0.03589 -0.00000 0.00012 -0.00047 -0.00035 -0.03624 D22 3.10715 -0.00000 -0.00032 -0.00034 -0.00066 3.10649 D23 -0.63346 0.00002 -0.00007 0.00033 0.00027 -0.63320 D24 2.49851 0.00003 -0.00042 0.00102 0.00061 2.49911 D25 2.50676 0.00002 0.00035 0.00021 0.00056 2.50732 D26 -0.64446 0.00003 0.00000 0.00090 0.00090 -0.64355 D27 -1.00800 0.00003 0.00146 0.00037 0.00183 -1.00617 D28 2.14164 0.00004 0.00191 -0.00008 0.00183 2.14346 D29 2.13500 0.00003 0.00103 0.00049 0.00153 2.13652 D30 -0.99855 0.00004 0.00148 0.00004 0.00152 -0.99703 D31 3.11208 0.00000 -0.00004 0.00015 0.00011 3.11219 D32 -0.05063 0.00001 -0.00026 0.00034 0.00008 -0.05055 D33 -0.02013 -0.00001 0.00030 -0.00052 -0.00022 -0.02035 D34 3.10034 -0.00001 0.00008 -0.00034 -0.00025 3.10009 D35 -3.10863 -0.00001 0.00002 -0.00017 -0.00015 -3.10877 D36 0.02125 0.00000 0.00030 -0.00022 0.00008 0.02134 D37 0.02364 0.00001 -0.00032 0.00050 0.00018 0.02382 D38 -3.12966 0.00002 -0.00004 0.00045 0.00041 -3.12925 D39 0.00559 0.00000 -0.00018 0.00028 0.00010 0.00569 D40 3.13443 0.00000 -0.00003 0.00014 0.00011 3.13454 D41 -3.11484 0.00000 0.00004 0.00010 0.00014 -3.11470 D42 0.01400 0.00000 0.00020 -0.00005 0.00015 0.01415 D43 0.00601 0.00000 0.00008 -0.00001 0.00006 0.00608 D44 3.13749 -0.00000 0.00004 -0.00014 -0.00010 3.13739 D45 -3.12277 0.00000 -0.00008 0.00013 0.00005 -3.12272 D46 0.00871 -0.00000 -0.00012 0.00001 -0.00011 0.00860 D47 -0.00253 -0.00000 -0.00010 -0.00001 -0.00010 -0.00264 D48 3.13865 -0.00001 0.00004 -0.00014 -0.00011 3.13855 D49 -3.13402 0.00000 -0.00006 0.00012 0.00006 -3.13396 D50 0.00717 -0.00000 0.00008 -0.00002 0.00006 0.00723 D51 -0.01262 -0.00000 0.00023 -0.00025 -0.00002 -0.01264 D52 3.14069 -0.00001 -0.00005 -0.00020 -0.00025 3.14044 D53 3.12937 0.00000 0.00009 -0.00011 -0.00002 3.12936 D54 -0.00050 -0.00001 -0.00019 -0.00006 -0.00025 -0.00075 D55 3.13779 0.00000 0.00027 -0.00020 0.00006 3.13785 D56 -0.02151 0.00001 0.00022 -0.00024 -0.00002 -0.02153 D57 -0.01169 -0.00000 -0.00017 0.00024 0.00007 -0.01162 D58 3.11220 -0.00000 -0.00022 0.00021 -0.00002 3.11219 D59 -3.12848 -0.00001 -0.00034 0.00025 -0.00009 -3.12858 D60 0.00746 0.00001 -0.00018 0.00037 0.00020 0.00766 D61 0.02090 0.00000 0.00009 -0.00019 -0.00009 0.02081 D62 -3.12634 0.00001 0.00026 -0.00007 0.00020 -3.12614 D63 -0.00259 0.00000 0.00009 -0.00010 -0.00001 -0.00260 D64 3.13290 0.00000 0.00010 -0.00005 0.00005 3.13295 D65 -3.12639 0.00000 0.00015 -0.00007 0.00008 -3.12631 D66 0.00910 0.00000 0.00015 -0.00001 0.00014 0.00924 D67 0.00797 0.00000 0.00006 -0.00010 -0.00004 0.00793 D68 -3.14036 -0.00000 -0.00032 0.00013 -0.00019 -3.14055 D69 -3.12750 0.00000 0.00006 -0.00015 -0.00009 -3.12759 D70 0.00736 -0.00000 -0.00032 0.00008 -0.00025 0.00711 D71 0.00118 -0.00000 -0.00013 0.00015 0.00001 0.00119 D72 3.13917 -0.00000 -0.00001 0.00003 0.00002 3.13919 D73 -3.13369 0.00000 0.00025 -0.00008 0.00017 -3.13352 D74 0.00430 -0.00000 0.00037 -0.00019 0.00018 0.00448 D75 -0.01589 0.00000 0.00006 -0.00000 0.00005 -0.01584 D76 3.13137 -0.00001 -0.00011 -0.00013 -0.00024 3.13113 D77 3.12929 0.00000 -0.00007 0.00011 0.00004 3.12933 D78 -0.00663 -0.00001 -0.00024 -0.00001 -0.00025 -0.00688 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005727 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-2.902995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501088 0.623528 -0.033260 2 6 0 0.172779 0.297573 1.408520 3 6 0 1.266658 -0.429565 2.191259 4 6 0 1.018955 -0.473449 3.666289 5 6 0 1.913418 -0.262158 4.644351 6 6 0 1.478917 -0.241080 6.069127 7 6 0 0.241383 0.299076 6.443605 8 6 0 -0.172648 0.284199 7.769780 9 6 0 0.643289 -0.264805 8.754193 10 6 0 1.880820 -0.792293 8.399911 11 6 0 2.296679 -0.773730 7.074081 12 1 0 3.263077 -1.186775 6.811841 13 1 0 2.526216 -1.220007 9.158327 14 1 0 0.321642 -0.272666 9.788847 15 1 0 -1.131268 0.713918 8.036292 16 1 0 -0.391395 0.751636 5.689910 17 6 0 3.364090 -0.039116 4.371145 18 6 0 4.127513 -0.981392 3.675139 19 6 0 5.478449 -0.761923 3.421672 20 6 0 6.089629 0.407837 3.858316 21 6 0 5.343101 1.352091 4.558274 22 6 0 3.997498 1.126179 4.819647 23 1 0 3.425508 1.861356 5.373440 24 1 0 5.811642 2.265928 4.904506 25 1 0 7.140896 0.580891 3.661108 26 1 0 6.053622 -1.509175 2.887362 27 1 0 3.660545 -1.901717 3.344471 28 1 0 -0.012127 -0.660672 3.942837 29 1 0 1.297106 -1.445172 1.767023 30 1 0 2.234990 0.012396 1.944828 31 8 0 -0.893134 0.589201 1.900274 32 1 0 -0.397961 0.941443 -0.557962 33 1 0 1.237196 1.433136 -0.060001 34 1 0 0.951098 -0.234291 -0.539432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514187 0.000000 3 C 2.577516 1.529046 0.000000 4 C 3.893355 2.531405 1.496328 0.000000 5 C 4.965799 3.716682 2.542437 1.342130 0.000000 6 C 6.240419 4.870052 3.888244 2.457476 1.489705 7 C 6.490185 5.035553 4.434473 2.985783 2.519524 8 C 7.839420 6.370646 5.805253 4.339653 3.797168 9 C 8.833385 7.382179 6.594531 5.106018 4.301631 10 C 8.661789 7.279064 6.249490 4.821996 3.792932 11 C 7.462625 6.144691 5.002133 3.651820 2.512405 12 H 7.600078 6.399150 5.090072 3.929302 2.715605 13 H 9.590883 8.240220 7.123996 5.743837 4.654994 14 H 9.864541 8.401025 7.657742 6.165410 5.385137 15 H 8.233495 6.767662 6.420438 5.013006 4.661341 16 H 5.793757 4.342208 4.047831 2.754081 2.726377 17 C 5.294777 4.367491 3.050176 2.486991 1.492930 18 C 5.429452 4.734262 3.269695 3.149797 2.521684 19 C 6.215316 5.772820 4.400404 4.475505 3.801863 20 C 6.813418 6.404902 5.171205 5.150269 4.302033 21 C 6.712532 6.145339 5.039290 4.777706 3.791561 22 C 6.002353 5.191421 4.097102 3.572221 2.510299 23 H 6.270315 5.361553 4.476072 3.762602 2.706898 24 H 7.435119 6.920486 5.940056 5.657492 4.653499 25 H 7.598501 7.328648 6.139067 6.212071 5.385539 26 H 6.626394 6.327372 4.956324 5.198782 4.667264 27 H 5.269544 4.555139 3.037733 3.020184 2.725857 28 H 4.209740 2.715730 2.180992 1.083818 2.087740 29 H 2.855553 2.104708 1.101073 2.151471 3.171495 30 H 2.700506 2.149807 1.092577 2.162918 2.732437 31 O 2.384027 1.209561 2.405672 2.811426 4.016404 32 H 1.088426 2.146477 3.494114 4.674812 5.818521 33 H 1.094547 2.139869 2.922104 4.191412 5.046011 34 H 1.092965 2.164064 2.755791 4.213062 5.272423 6 7 8 9 10 6 C 0.000000 7 C 1.401247 0.000000 8 C 2.428128 1.389382 0.000000 9 C 2.812191 2.412117 1.391484 0.000000 10 C 2.428563 2.775964 2.402630 1.391130 0.000000 11 C 1.400851 2.402635 2.775030 2.411531 1.389644 12 H 2.151555 3.387327 3.858188 3.389107 2.142012 13 H 3.405626 3.859766 3.387413 2.149686 1.083822 14 H 3.895716 3.394698 2.151988 1.083526 2.151788 15 H 3.405118 2.143109 1.083808 2.149961 3.387265 16 H 2.151129 1.083178 2.142943 3.390214 3.858858 17 C 2.545154 3.763079 4.915666 5.163797 4.358706 18 C 3.646135 4.940244 6.071177 6.200814 5.235156 19 C 4.824578 6.138784 7.206617 7.215378 6.142209 20 C 5.154361 6.395118 7.384508 7.354228 6.307176 21 C 4.444411 5.539932 6.471295 6.504484 5.598567 22 C 3.126315 4.174894 5.177097 5.354083 4.580301 23 H 2.948463 3.704676 4.601804 4.867319 4.311315 24 H 5.139449 6.104517 6.924506 6.923624 6.084566 25 H 6.207431 7.444796 8.393875 8.299012 7.211816 26 H 5.714860 7.049735 8.112992 8.077120 6.950856 27 H 3.865355 5.112612 6.249397 6.406903 5.473182 28 H 2.630661 2.690581 3.945129 4.871902 4.844180 29 H 4.471129 5.101703 6.417476 7.116269 6.690455 30 H 4.200683 4.929062 6.308777 6.998414 6.514680 31 O 4.867784 4.691818 5.921421 7.075742 7.200599 32 H 6.988515 7.059981 8.356675 9.447511 9.404370 33 H 6.358273 6.676423 8.038233 8.995873 8.771368 34 H 6.629607 7.039245 8.400871 9.298770 9.004865 11 12 13 14 15 11 C 0.000000 12 H 1.083189 0.000000 13 H 2.143813 2.459687 0.000000 14 H 3.394377 4.283713 2.480959 0.000000 15 H 3.858727 4.941880 4.286749 2.481078 0.000000 16 H 3.386504 4.286179 4.942645 4.284729 2.460558 17 C 2.997479 2.698948 5.001364 6.217920 5.848813 18 C 3.866249 3.260112 5.717205 7.236323 7.039071 19 C 4.843954 4.072054 6.467978 8.208103 8.195193 20 C 5.111136 4.388109 6.590744 8.300841 8.348085 21 C 4.486545 3.981319 5.975869 7.430597 7.377081 22 C 3.403661 3.139740 5.147174 6.337321 6.068032 23 H 3.333183 3.374386 4.962750 5.803779 5.401074 24 H 5.128503 4.696197 6.406306 7.774403 7.773083 25 H 6.078636 5.299929 7.399859 9.207604 9.358880 26 H 5.673104 4.826243 7.200779 9.056216 9.114619 27 H 4.128253 3.562553 5.962580 7.438553 7.198348 28 H 3.892050 4.385765 5.827296 5.868372 4.460757 29 H 5.441952 5.420517 7.496185 8.165535 7.061332 30 H 5.189512 5.116912 7.323810 8.079035 6.994982 31 O 6.229026 6.674704 8.224629 8.027957 6.141904 32 H 8.273511 8.499795 10.374437 10.442622 8.628483 33 H 7.542405 7.628259 9.678756 10.037321 8.466219 34 H 7.750300 7.764901 9.874166 10.347513 8.875719 16 17 18 19 20 16 H 0.000000 17 C 4.058090 0.000000 18 C 5.242444 1.398257 0.000000 19 C 6.472313 2.427852 1.391919 0.000000 20 C 6.743634 2.809150 2.411101 1.390158 0.000000 21 C 5.875848 2.426306 2.775378 2.404005 1.392429 22 C 4.489991 1.400097 2.401803 2.777135 2.411884 23 H 3.987528 2.149456 3.385003 3.860772 3.392028 24 H 6.433320 3.404147 3.859108 3.387875 2.150417 25 H 7.802602 3.892663 3.394318 2.150397 1.083513 26 H 7.382668 3.405330 2.146869 1.083834 2.149182 27 H 5.381411 2.147377 1.083697 2.147059 3.390947 28 H 2.278316 3.459570 4.160667 5.516185 6.195182 29 H 4.802712 3.609829 3.444881 4.548442 5.547560 30 H 4.633575 2.676665 2.750133 3.647007 4.321579 31 O 3.826156 4.962251 5.551919 6.688591 7.254363 32 H 6.250758 6.277788 6.488171 7.298708 7.866198 33 H 6.014834 5.130912 5.304258 5.910039 6.320645 34 H 6.448181 5.474887 5.330139 6.038679 6.793895 21 22 23 24 25 21 C 0.000000 22 C 1.389244 0.000000 23 H 2.144997 1.083671 0.000000 24 H 1.083746 2.144143 2.465201 0.000000 25 H 2.152144 3.394187 4.286698 2.480384 0.000000 26 H 3.388750 3.860889 4.944496 4.287053 2.479762 27 H 3.858961 3.384942 4.281667 4.942691 4.286775 28 H 5.753994 4.476464 4.497175 6.588330 7.265438 29 H 5.655603 4.818970 5.335678 6.633031 6.468568 30 H 4.276124 3.551272 4.073250 5.160479 5.228452 31 O 6.821847 5.720958 5.686116 7.535970 8.224733 32 H 7.700929 6.947868 7.116648 8.375679 8.646671 33 H 6.180089 5.614664 5.873190 6.801870 7.030409 34 H 6.913241 6.312777 6.743625 7.714430 7.524802 26 27 28 29 30 26 H 0.000000 27 H 2.467763 0.000000 28 H 6.215087 3.922596 0.000000 29 H 4.887096 2.877954 2.657762 0.000000 30 H 4.217286 2.766773 3.081330 1.742339 0.000000 31 O 7.323588 5.387612 2.551552 2.992253 3.181171 32 H 7.713541 6.307457 4.792998 3.738280 3.749603 33 H 6.367269 5.346428 4.686955 3.409730 2.652063 34 H 6.277261 5.020569 4.604382 2.627867 2.807272 31 32 33 34 31 O 0.000000 32 H 2.532231 0.000000 33 H 3.015494 1.778613 0.000000 34 H 3.167253 1.789596 1.758413 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.573575 -1.614891 0.280389 2 6 0 -3.112248 -1.942833 0.057358 3 6 0 -2.278869 -0.846384 -0.606915 4 6 0 -0.804597 -1.094966 -0.545866 5 6 0 0.156140 -0.202138 -0.260989 6 6 0 1.575545 -0.637761 -0.139570 7 6 0 1.909762 -1.877895 0.420661 8 6 0 3.233411 -2.292822 0.499228 9 6 0 4.255039 -1.475229 0.025892 10 6 0 3.940057 -0.235168 -0.520255 11 6 0 2.616487 0.181571 -0.595112 12 1 0 2.384981 1.149938 -1.021689 13 1 0 4.727492 0.411524 -0.889587 14 1 0 5.287454 -1.797590 0.090929 15 1 0 3.467985 -3.253487 0.942776 16 1 0 1.125257 -2.512080 0.815169 17 6 0 -0.131775 1.247752 -0.051796 18 6 0 -0.758014 2.015756 -1.038263 19 6 0 -1.026026 3.365912 -0.831654 20 6 0 -0.674244 3.971702 0.369099 21 6 0 -0.044198 3.220582 1.357897 22 6 0 0.232164 1.875781 1.145452 23 1 0 0.731505 1.300209 1.915983 24 1 0 0.235721 3.684908 2.296274 25 1 0 -0.882933 5.022352 0.532142 26 1 0 -1.505066 3.944706 -1.612817 27 1 0 -1.021943 1.553020 -1.981987 28 1 0 -0.515747 -2.125428 -0.717257 29 1 0 -2.629077 -0.811228 -1.650216 30 1 0 -2.555995 0.120204 -0.179557 31 8 0 -2.643143 -3.010356 0.378876 32 1 0 -5.120120 -2.514928 0.555877 33 1 0 -4.658071 -0.882279 1.089199 34 1 0 -5.016662 -1.160802 -0.609581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408229 0.3298727 0.2055957 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.3123263103 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.15D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.91D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000032 -0.000069 -0.000143 Ang= 0.02 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) = -732.870074995 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000008943 -0.000002178 -0.000006060 2 6 -0.000023803 -0.000023468 -0.000035466 3 6 0.000043237 0.000022601 -0.000002511 4 6 -0.000011386 -0.000005106 0.000010232 5 6 0.000009851 0.000019063 -0.000022317 6 6 0.000019388 0.000024204 0.000014072 7 6 -0.000003293 -0.000006444 -0.000008221 8 6 -0.000002760 0.000000380 -0.000005509 9 6 -0.000002725 0.000002589 0.000007694 10 6 0.000007790 -0.000002030 -0.000004407 11 6 -0.000001669 0.000009399 -0.000019863 12 1 0.000008164 0.000006296 0.000000228 13 1 -0.000001180 0.000001174 0.000002354 14 1 0.000001304 -0.000003912 -0.000000322 15 1 0.000001126 0.000002413 0.000000369 16 1 -0.000004716 -0.000002895 0.000003388 17 6 -0.000019297 -0.000030304 0.000001354 18 6 0.000033265 -0.000005166 -0.000008478 19 6 -0.000023347 -0.000011423 -0.000002101 20 6 0.000001772 0.000017141 0.000008436 21 6 0.000009987 -0.000001067 -0.000002651 22 6 -0.000018097 -0.000010282 0.000017782 23 1 -0.000003617 -0.000001809 0.000014519 24 1 -0.000002133 0.000000080 0.000001645 25 1 -0.000001377 -0.000000937 -0.000004365 26 1 0.000003451 0.000000861 0.000002882 27 1 0.000002838 0.000005332 0.000005193 28 1 0.000006649 -0.000007685 -0.000003822 29 1 -0.000027944 -0.000003445 -0.000002416 30 1 -0.000002694 -0.000015670 0.000010221 31 8 -0.000001419 0.000011185 0.000016370 32 1 0.000002089 0.000001056 0.000001848 33 1 0.000002641 0.000005996 0.000004735 34 1 0.000006845 0.000004051 0.000005188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043237 RMS 0.000012054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087784 RMS 0.000013677 Search for a local minimum. Step number 19 out of a maximum of 180 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 16 17 18 19 DE= -5.83D-07 DEPred=-2.90D-07 R= 2.01D+00 Trust test= 2.01D+00 RLast= 7.50D-03 DXMaxT set to 1.86D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00195 0.00330 0.00484 0.01162 Eigenvalues --- 0.01545 0.01553 0.01763 0.01986 0.02018 Eigenvalues --- 0.02076 0.02094 0.02112 0.02146 0.02177 Eigenvalues --- 0.02208 0.02241 0.02251 0.02259 0.02265 Eigenvalues --- 0.02268 0.02283 0.02290 0.02329 0.02543 Eigenvalues --- 0.02912 0.03254 0.04804 0.06233 0.06902 Eigenvalues --- 0.07395 0.10146 0.13186 0.14328 0.15237 Eigenvalues --- 0.15735 0.15962 0.15995 0.15999 0.16001 Eigenvalues --- 0.16002 0.16007 0.16008 0.16022 0.16055 Eigenvalues --- 0.16089 0.16329 0.21145 0.21885 0.21972 Eigenvalues --- 0.22010 0.22060 0.22123 0.23249 0.23375 Eigenvalues --- 0.24037 0.24649 0.25085 0.25301 0.26886 Eigenvalues --- 0.28793 0.30509 0.31210 0.32190 0.34000 Eigenvalues --- 0.34056 0.34147 0.34442 0.34811 0.35085 Eigenvalues --- 0.35510 0.35515 0.35526 0.35534 0.35606 Eigenvalues --- 0.35617 0.35872 0.36368 0.37114 0.37427 Eigenvalues --- 0.37969 0.39986 0.41013 0.41618 0.41920 Eigenvalues --- 0.43276 0.44854 0.46331 0.46771 0.46839 Eigenvalues --- 0.47463 0.47523 0.48270 0.54784 0.60569 Eigenvalues --- 1.00598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.42903997D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37407 -0.12905 -0.38200 0.15444 0.01176 RFO-DIIS coefs: -0.05143 0.02220 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101588 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86140 -0.00000 0.00010 -0.00006 0.00003 2.86143 R2 2.05683 -0.00000 0.00003 -0.00002 0.00001 2.05684 R3 2.06839 0.00001 -0.00004 0.00004 -0.00000 2.06839 R4 2.06540 -0.00000 0.00000 -0.00001 -0.00001 2.06540 R5 2.88948 0.00002 0.00012 0.00001 0.00013 2.88961 R6 2.28574 0.00001 -0.00011 0.00006 -0.00005 2.28569 R7 2.82765 0.00001 -0.00019 0.00011 -0.00008 2.82757 R8 2.08073 0.00000 0.00005 -0.00002 0.00003 2.08076 R9 2.06467 -0.00001 -0.00003 -0.00001 -0.00004 2.06463 R10 2.53626 0.00001 0.00001 0.00003 0.00004 2.53630 R11 2.04812 -0.00001 0.00004 -0.00005 -0.00000 2.04812 R12 2.81513 -0.00002 -0.00003 0.00007 0.00004 2.81518 R13 2.82123 -0.00003 0.00003 -0.00006 -0.00004 2.82119 R14 2.64797 0.00000 0.00014 -0.00004 0.00010 2.64807 R15 2.64722 -0.00002 -0.00007 0.00002 -0.00005 2.64717 R16 2.62555 0.00000 -0.00015 0.00007 -0.00009 2.62547 R17 2.04691 -0.00000 -0.00000 -0.00001 -0.00001 2.04690 R18 2.62952 0.00001 0.00014 -0.00006 0.00008 2.62961 R19 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R20 2.62885 0.00001 -0.00017 0.00008 -0.00009 2.62876 R21 2.04757 -0.00000 0.00001 -0.00000 0.00000 2.04757 R22 2.62605 -0.00000 0.00012 -0.00005 0.00007 2.62612 R23 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R24 2.04693 0.00000 -0.00003 0.00001 -0.00003 2.04691 R25 2.64232 0.00001 0.00021 -0.00007 0.00014 2.64247 R26 2.64580 -0.00001 -0.00023 0.00011 -0.00012 2.64568 R27 2.63035 -0.00001 -0.00016 0.00003 -0.00013 2.63022 R28 2.04789 -0.00001 -0.00001 0.00000 -0.00001 2.04788 R29 2.62702 0.00001 0.00016 -0.00005 0.00011 2.62713 R30 2.04815 0.00000 0.00000 -0.00000 0.00000 2.04815 R31 2.63131 -0.00000 -0.00019 0.00007 -0.00012 2.63119 R32 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R33 2.62529 0.00000 0.00018 -0.00007 0.00011 2.62540 R34 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R35 2.04784 0.00001 -0.00002 0.00001 -0.00001 2.04783 A1 1.92069 0.00000 -0.00002 0.00005 0.00003 1.92072 A2 1.90531 -0.00001 0.00004 -0.00016 -0.00012 1.90519 A3 1.94045 -0.00000 0.00000 0.00004 0.00005 1.94050 A4 1.90465 0.00000 -0.00005 0.00001 -0.00005 1.90460 A5 1.92419 0.00000 -0.00008 0.00012 0.00003 1.92422 A6 1.86745 0.00000 0.00011 -0.00006 0.00005 1.86750 A7 2.02049 0.00000 -0.00018 0.00010 -0.00008 2.02041 A8 2.12502 0.00001 0.00008 -0.00001 0.00007 2.12510 A9 2.13764 -0.00001 0.00009 -0.00008 0.00001 2.13765 A10 1.98247 -0.00001 0.00000 -0.00005 -0.00005 1.98242 A11 1.83504 -0.00001 -0.00029 0.00005 -0.00023 1.83481 A12 1.90310 0.00001 -0.00003 0.00010 0.00007 1.90317 A13 1.93621 0.00000 0.00008 -0.00005 0.00003 1.93624 A14 1.96159 -0.00000 0.00018 -0.00009 0.00009 1.96168 A15 1.83558 0.00001 0.00003 0.00006 0.00009 1.83567 A16 2.21859 0.00002 0.00008 -0.00000 0.00007 2.21866 A17 1.99773 -0.00001 0.00007 -0.00008 -0.00002 1.99771 A18 2.06607 -0.00001 -0.00015 0.00008 -0.00006 2.06601 A19 2.09997 0.00001 0.00005 -0.00001 0.00003 2.10000 A20 2.13856 0.00007 -0.00007 0.00008 0.00001 2.13857 A21 2.04466 -0.00009 0.00003 -0.00007 -0.00004 2.04461 A22 2.11606 0.00002 -0.00005 0.00004 -0.00001 2.11605 A23 2.10653 -0.00003 0.00002 -0.00000 0.00001 2.10655 A24 2.06055 0.00001 0.00004 -0.00004 -0.00000 2.06055 A25 2.11080 -0.00001 -0.00004 0.00003 -0.00001 2.11079 A26 2.08408 0.00001 -0.00021 0.00013 -0.00008 2.08400 A27 2.08812 -0.00000 0.00025 -0.00017 0.00009 2.08820 A28 2.09990 -0.00000 -0.00000 0.00001 0.00000 2.09990 A29 2.08753 0.00000 0.00015 -0.00007 0.00009 2.08762 A30 2.09568 0.00000 -0.00015 0.00006 -0.00009 2.09559 A31 2.08411 -0.00000 0.00006 -0.00004 0.00002 2.08413 A32 2.09941 0.00000 -0.00020 0.00011 -0.00009 2.09933 A33 2.09961 -0.00000 0.00014 -0.00007 0.00007 2.09968 A34 2.09917 -0.00000 -0.00003 0.00002 -0.00001 2.09915 A35 2.09574 -0.00000 0.00014 -0.00009 0.00005 2.09579 A36 2.08828 0.00000 -0.00011 0.00007 -0.00004 2.08824 A37 2.11161 -0.00000 -0.00002 0.00003 0.00001 2.11162 A38 2.08533 0.00000 -0.00002 0.00003 0.00001 2.08534 A39 2.08619 0.00000 0.00004 -0.00006 -0.00002 2.08617 A40 2.11875 0.00006 -0.00033 0.00022 -0.00011 2.11864 A41 2.10055 -0.00006 0.00030 -0.00019 0.00011 2.10066 A42 2.06386 0.00001 0.00002 -0.00003 -0.00000 2.06386 A43 2.11098 -0.00001 -0.00001 0.00001 -0.00000 2.11098 A44 2.08165 0.00000 -0.00009 0.00001 -0.00008 2.08157 A45 2.09042 0.00000 0.00010 -0.00003 0.00008 2.09050 A46 2.09692 0.00000 -0.00002 0.00001 -0.00000 2.09691 A47 2.08992 0.00000 0.00010 -0.00002 0.00007 2.09000 A48 2.09633 -0.00000 -0.00008 0.00001 -0.00007 2.09626 A49 2.08611 0.00000 0.00000 -0.00000 0.00000 2.08611 A50 2.09878 -0.00000 -0.00008 0.00001 -0.00007 2.09871 A51 2.09828 0.00000 0.00008 -0.00001 0.00007 2.09835 A52 2.09855 -0.00000 0.00002 -0.00002 0.00001 2.09855 A53 2.09512 0.00000 0.00010 -0.00003 0.00007 2.09519 A54 2.08951 -0.00000 -0.00013 0.00005 -0.00008 2.08944 A55 2.10978 0.00000 -0.00002 0.00002 -0.00000 2.10978 A56 2.08237 -0.00000 0.00010 -0.00003 0.00006 2.08244 A57 2.09102 0.00000 -0.00007 0.00001 -0.00006 2.09096 D1 2.93256 0.00001 -0.00143 0.00029 -0.00114 2.93142 D2 -0.20068 -0.00000 -0.00110 -0.00003 -0.00112 -0.20181 D3 -1.26070 0.00000 -0.00148 0.00023 -0.00125 -1.26195 D4 1.88924 -0.00001 -0.00115 -0.00008 -0.00123 1.88801 D5 0.79550 -0.00000 -0.00132 0.00009 -0.00123 0.79427 D6 -2.33774 -0.00001 -0.00098 -0.00023 -0.00121 -2.33896 D7 2.92979 -0.00001 -0.00105 -0.00030 -0.00135 2.92844 D8 -1.23332 -0.00001 -0.00114 -0.00036 -0.00150 -1.23482 D9 0.72747 -0.00001 -0.00126 -0.00023 -0.00148 0.72598 D10 -0.22022 0.00000 -0.00138 0.00002 -0.00136 -0.22158 D11 1.89986 -0.00000 -0.00148 -0.00004 -0.00152 1.89834 D12 -2.42254 0.00000 -0.00159 0.00010 -0.00150 -2.42404 D13 -2.38917 0.00000 0.00085 0.00007 0.00092 -2.38825 D14 0.70835 -0.00000 0.00084 -0.00011 0.00073 0.70908 D15 1.83145 0.00002 0.00116 0.00008 0.00123 1.83268 D16 -1.35422 0.00001 0.00115 -0.00010 0.00104 -1.35318 D17 -0.21810 0.00001 0.00095 0.00009 0.00104 -0.21706 D18 2.87941 0.00001 0.00094 -0.00009 0.00085 2.88027 D19 3.05976 -0.00001 -0.00015 -0.00014 -0.00029 3.05946 D20 -0.08070 0.00000 -0.00033 0.00000 -0.00033 -0.08104 D21 -0.03624 -0.00000 -0.00014 0.00005 -0.00010 -0.03633 D22 3.10649 0.00001 -0.00033 0.00019 -0.00014 3.10635 D23 -0.63320 0.00002 0.00000 0.00041 0.00041 -0.63279 D24 2.49911 0.00002 -0.00004 0.00028 0.00024 2.49935 D25 2.50732 0.00001 0.00017 0.00027 0.00045 2.50777 D26 -0.64355 0.00002 0.00013 0.00014 0.00028 -0.64328 D27 -1.00617 0.00001 0.00083 0.00000 0.00084 -1.00533 D28 2.14346 0.00002 0.00103 -0.00002 0.00101 2.14448 D29 2.13652 0.00001 0.00066 0.00014 0.00080 2.13732 D30 -0.99703 0.00003 0.00085 0.00012 0.00097 -0.99606 D31 3.11219 0.00000 -0.00002 -0.00004 -0.00006 3.11213 D32 -0.05055 0.00000 -0.00007 -0.00004 -0.00011 -0.05066 D33 -0.02035 -0.00000 0.00003 0.00008 0.00011 -0.02025 D34 3.10009 0.00000 -0.00003 0.00008 0.00006 3.10015 D35 -3.10877 -0.00000 -0.00001 0.00008 0.00007 -3.10870 D36 0.02134 0.00000 0.00011 0.00007 0.00018 0.02152 D37 0.02382 0.00000 -0.00006 -0.00004 -0.00010 0.02372 D38 -3.12925 0.00001 0.00007 -0.00005 0.00002 -3.12924 D39 0.00569 -0.00000 -0.00000 -0.00007 -0.00007 0.00562 D40 3.13454 -0.00000 0.00002 -0.00008 -0.00006 3.13448 D41 -3.11470 -0.00000 0.00005 -0.00007 -0.00002 -3.11472 D42 0.01415 -0.00000 0.00008 -0.00009 -0.00001 0.01414 D43 0.00608 0.00000 0.00001 0.00001 0.00002 0.00609 D44 3.13739 0.00000 -0.00003 0.00006 0.00003 3.13742 D45 -3.12272 0.00000 -0.00002 0.00003 0.00001 -3.12271 D46 0.00860 0.00000 -0.00006 0.00008 0.00002 0.00862 D47 -0.00264 -0.00000 -0.00004 0.00003 -0.00001 -0.00265 D48 3.13855 -0.00000 0.00001 -0.00000 0.00001 3.13855 D49 -3.13396 -0.00000 0.00000 -0.00002 -0.00002 -3.13397 D50 0.00723 -0.00000 0.00005 -0.00005 -0.00000 0.00723 D51 -0.01264 0.00000 0.00006 -0.00001 0.00005 -0.01259 D52 3.14044 -0.00000 -0.00006 -0.00000 -0.00006 3.14037 D53 3.12936 0.00000 0.00002 0.00002 0.00003 3.12939 D54 -0.00075 -0.00000 -0.00011 0.00003 -0.00008 -0.00083 D55 3.13785 0.00000 0.00011 -0.00006 0.00005 3.13790 D56 -0.02153 0.00000 0.00009 -0.00010 -0.00001 -0.02154 D57 -0.01162 -0.00001 -0.00008 -0.00004 -0.00012 -0.01174 D58 3.11219 -0.00001 -0.00011 -0.00007 -0.00018 3.11201 D59 -3.12858 -0.00000 -0.00015 0.00010 -0.00005 -3.12862 D60 0.00766 0.00000 -0.00006 0.00010 0.00005 0.00771 D61 0.02081 0.00001 0.00005 0.00007 0.00012 0.02093 D62 -3.12614 0.00001 0.00014 0.00008 0.00022 -3.12593 D63 -0.00260 0.00000 0.00006 -0.00003 0.00002 -0.00257 D64 3.13295 0.00000 0.00007 -0.00007 0.00000 3.13296 D65 -3.12631 0.00000 0.00008 0.00000 0.00008 -3.12623 D66 0.00924 0.00000 0.00010 -0.00003 0.00006 0.00930 D67 0.00793 0.00000 0.00000 0.00007 0.00008 0.00801 D68 -3.14055 0.00000 -0.00017 0.00015 -0.00002 -3.14056 D69 -3.12759 0.00000 -0.00001 0.00010 0.00009 -3.12750 D70 0.00711 0.00000 -0.00018 0.00018 0.00000 0.00711 D71 0.00119 -0.00000 -0.00004 -0.00003 -0.00007 0.00112 D72 3.13919 -0.00000 0.00001 -0.00008 -0.00007 3.13912 D73 -3.13352 -0.00000 0.00013 -0.00011 0.00002 -3.13350 D74 0.00448 -0.00000 0.00018 -0.00016 0.00002 0.00450 D75 -0.01584 -0.00000 0.00001 -0.00004 -0.00003 -0.01587 D76 3.13113 -0.00001 -0.00008 -0.00004 -0.00012 3.13101 D77 3.12933 -0.00000 -0.00004 0.00001 -0.00003 3.12931 D78 -0.00688 -0.00000 -0.00013 0.00001 -0.00012 -0.00700 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004126 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-1.194956D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501701 0.624515 -0.032639 2 6 0 0.172702 0.297133 1.408679 3 6 0 1.266441 -0.430559 2.191234 4 6 0 1.018944 -0.474298 3.666262 5 6 0 1.913379 -0.262470 4.644263 6 6 0 1.478920 -0.240981 6.069070 7 6 0 0.241026 0.298623 6.443345 8 6 0 -0.172957 0.284059 7.769492 9 6 0 0.643310 -0.264139 8.754141 10 6 0 1.881081 -0.791087 8.400089 11 6 0 2.296929 -0.772829 7.074210 12 1 0 3.263564 -1.185402 6.812160 13 1 0 2.526737 -1.218172 9.158638 14 1 0 0.321591 -0.271735 9.788777 15 1 0 -1.131787 0.713350 8.035940 16 1 0 -0.391947 0.750511 5.689418 17 6 0 3.363994 -0.039259 4.370993 18 6 0 4.127287 -0.981344 3.674433 19 6 0 5.478144 -0.761888 3.420898 20 6 0 6.089509 0.407668 3.858025 21 6 0 5.343215 1.351577 4.558570 22 6 0 3.997571 1.125661 4.820033 23 1 0 3.425828 1.860583 5.374404 24 1 0 5.811833 2.265203 4.905254 25 1 0 7.140773 0.580649 3.660738 26 1 0 6.053249 -1.508905 2.886186 27 1 0 3.660139 -1.901478 3.343502 28 1 0 -0.012061 -0.661735 3.942949 29 1 0 1.296029 -1.446178 1.766921 30 1 0 2.234963 0.010802 1.944564 31 8 0 -0.893480 0.588033 1.900215 32 1 0 -0.397343 0.941650 -0.557836 33 1 0 1.236705 1.435161 -0.058129 34 1 0 0.953282 -0.232315 -0.539078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514205 0.000000 3 C 2.577522 1.529115 0.000000 4 C 3.893174 2.531386 1.496288 0.000000 5 C 4.965178 3.716466 2.542467 1.342152 0.000000 6 C 6.239784 4.869807 3.888278 2.457539 1.489729 7 C 6.489417 5.035130 4.434370 2.985758 2.519581 8 C 7.838643 6.370211 5.805128 4.339611 3.797176 9 C 8.832739 7.381891 6.594524 5.106053 4.301648 10 C 8.661266 7.278914 6.249612 4.822110 3.792981 11 C 7.462086 6.144543 5.002251 3.651914 2.512413 12 H 7.599669 6.399137 5.090310 3.929461 2.715618 13 H 9.590404 8.240115 7.124143 5.743952 4.655014 14 H 9.863869 8.400703 7.657717 6.165429 5.385155 15 H 8.232748 6.767238 6.420328 5.013006 4.661408 16 H 5.792791 4.341556 4.047526 2.753893 2.726354 17 C 5.293893 4.367243 3.050278 2.486999 1.492911 18 C 5.428264 4.733592 3.269203 3.149438 2.521654 19 C 6.214019 5.772198 4.400034 4.475196 3.801788 20 C 6.812334 6.404695 5.171344 5.150268 4.302013 21 C 6.711787 6.145556 5.039878 4.778007 3.791605 22 C 6.001723 5.191668 4.097740 3.572572 2.510310 23 H 6.270128 5.362292 4.477148 3.763311 2.707021 24 H 7.434525 6.920920 5.940844 5.657893 4.653514 25 H 7.597384 7.328449 6.139199 6.212064 5.385519 26 H 6.625007 6.326582 4.955737 5.198381 4.667223 27 H 5.268273 4.554080 3.036629 3.019425 2.725711 28 H 4.209952 2.715896 2.180944 1.083817 2.087720 29 H 2.856072 2.104599 1.101091 2.151471 3.171969 30 H 2.700033 2.149902 1.092556 2.162930 2.732484 31 O 2.384069 1.209534 2.405718 2.811554 4.016418 32 H 1.088432 2.146517 3.494069 4.674803 5.818176 33 H 1.094545 2.139798 2.922572 4.191008 5.045031 34 H 1.092960 2.164111 2.755353 4.212808 5.271596 6 7 8 9 10 6 C 0.000000 7 C 1.401298 0.000000 8 C 2.428126 1.389337 0.000000 9 C 2.812186 2.412118 1.391527 0.000000 10 C 2.428579 2.775985 2.402637 1.391080 0.000000 11 C 1.400824 2.402653 2.775026 2.411512 1.389682 12 H 2.151527 3.387343 3.858170 3.389063 2.142023 13 H 3.405621 3.859788 3.387444 2.149673 1.083823 14 H 3.895712 3.394659 2.151975 1.083527 2.151787 15 H 3.405159 2.143121 1.083808 2.149945 3.387226 16 H 2.151124 1.083173 2.142951 3.390251 3.858875 17 C 2.545125 3.763208 4.915725 5.163785 4.358657 18 C 3.646406 4.940468 6.071479 6.201284 5.235787 19 C 4.824724 6.138997 7.206887 7.215737 6.142643 20 C 5.154318 6.395352 7.384668 7.354207 6.306998 21 C 4.444168 5.540165 6.471303 6.504035 5.597736 22 C 3.125925 4.175017 5.176959 5.353486 4.579329 23 H 2.947810 3.704770 4.601426 4.866156 4.309567 24 H 5.139024 6.104675 6.924341 6.922798 6.083222 25 H 6.207393 7.445062 8.394073 8.299003 7.211620 26 H 5.715145 7.049999 8.113387 8.077734 6.951646 27 H 3.865707 5.112711 6.249687 6.407586 5.474221 28 H 2.630674 2.690413 3.944977 4.871875 4.844256 29 H 4.471514 5.101599 6.417360 7.116496 6.691065 30 H 4.200779 4.929265 6.308924 6.998521 6.514757 31 O 4.867741 4.691577 5.921146 7.075608 7.200592 32 H 6.988195 7.059571 8.356265 9.447212 9.404149 33 H 6.356941 6.674749 8.036407 8.994212 8.769997 34 H 6.629026 7.038710 8.400439 9.298442 9.004540 11 12 13 14 15 11 C 0.000000 12 H 1.083176 0.000000 13 H 2.143824 2.459664 0.000000 14 H 3.394396 4.283718 2.481025 0.000000 15 H 3.858723 4.941862 4.286726 2.480955 0.000000 16 H 3.386483 4.286149 4.942663 4.284725 2.460672 17 C 2.997355 2.698708 5.001238 6.217929 5.848957 18 C 3.866804 3.260827 5.717898 7.236855 7.039360 19 C 4.844269 4.072393 6.468436 8.208542 8.195494 20 C 5.110878 4.387567 6.590387 8.300860 8.348384 21 C 4.485689 3.979935 5.974679 7.430135 7.377336 22 C 3.402611 3.138208 5.145911 6.336715 6.068143 23 H 3.331458 3.372165 4.960597 5.802564 5.401089 24 H 5.127237 4.694320 6.404454 7.773519 7.773242 25 H 6.078365 5.299353 7.399459 9.207641 9.359233 26 H 5.673738 4.827036 7.201700 9.056945 9.114995 27 H 4.129210 3.563934 5.963834 7.439323 7.198531 28 H 3.892117 4.385923 5.827395 5.868315 4.460630 29 H 5.442658 5.421590 7.496941 8.165722 7.061052 30 H 5.189527 5.116875 7.323822 8.079139 6.995243 31 O 6.229036 6.674826 8.224657 8.027765 6.141630 32 H 8.273251 8.499614 10.374245 10.442297 8.628124 33 H 7.541191 7.627345 9.677456 10.035561 8.464320 34 H 7.749819 7.764437 9.873873 10.347230 8.875399 16 17 18 19 20 16 H 0.000000 17 C 4.058210 0.000000 18 C 5.242420 1.398334 0.000000 19 C 6.472365 2.427861 1.391853 0.000000 20 C 6.743946 2.809148 2.411093 1.390219 0.000000 21 C 5.876409 2.426299 2.775373 2.404005 1.392366 22 C 4.490482 1.400034 2.401811 2.777142 2.411883 23 H 3.988345 2.149432 3.385040 3.860770 3.391985 24 H 6.433980 3.404100 3.859103 3.387911 2.150402 25 H 7.802965 3.892661 3.394275 2.150410 1.083513 26 H 7.382657 3.405380 2.146855 1.083835 2.149195 27 H 5.381056 2.147394 1.083692 2.147043 3.390976 28 H 2.277917 3.459544 4.160343 5.515879 6.195158 29 H 4.802155 3.610692 3.445388 4.549064 5.548595 30 H 4.633762 2.676710 2.749125 3.646209 4.321615 31 O 3.825702 4.962290 5.551477 6.688225 7.254494 32 H 6.250180 6.277196 6.487086 7.297514 7.865380 33 H 6.012949 5.129951 5.303487 5.909354 6.319945 34 H 6.447460 5.473353 5.328135 6.036244 6.791533 21 22 23 24 25 21 C 0.000000 22 C 1.389302 0.000000 23 H 2.145005 1.083664 0.000000 24 H 1.083746 2.144147 2.465125 0.000000 25 H 2.152126 3.394219 4.286689 2.480448 0.000000 26 H 3.388713 3.860896 4.944495 4.287051 2.479692 27 H 3.858951 3.384903 4.281655 4.942680 4.286770 28 H 5.754250 4.476740 4.497803 6.588683 7.265411 29 H 5.656894 4.820184 5.337101 6.634454 6.469590 30 H 4.276907 3.552185 4.074758 5.161590 5.228475 31 O 6.822478 5.721604 5.687336 7.536868 8.224884 32 H 7.700626 6.947705 7.117060 8.375620 8.645801 33 H 6.179346 5.613790 5.872449 6.801172 7.029806 34 H 6.911312 6.311249 6.742623 7.712578 7.522261 26 27 28 29 30 26 H 0.000000 27 H 2.467838 0.000000 28 H 6.214695 3.921907 0.000000 29 H 4.887518 2.877833 2.657358 0.000000 30 H 4.216097 2.764953 3.081390 1.742396 0.000000 31 O 7.323000 5.386668 2.551780 2.991610 3.181559 32 H 7.712110 6.306106 4.793366 3.738144 3.749335 33 H 6.366758 5.345773 4.686685 3.411223 2.652565 34 H 6.274694 5.018726 4.604873 2.628416 2.805403 31 32 33 34 31 O 0.000000 32 H 2.532432 0.000000 33 H 3.015033 1.778587 0.000000 34 H 3.167593 1.789617 1.758441 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.572717 -1.614912 0.282157 2 6 0 -3.111730 -1.943329 0.057487 3 6 0 -2.278742 -0.846916 -0.607495 4 6 0 -0.804438 -1.095074 -0.546484 5 6 0 0.156105 -0.202125 -0.261229 6 6 0 1.575592 -0.637496 -0.139569 7 6 0 1.909901 -1.877920 0.420091 8 6 0 3.233570 -2.292602 0.498810 9 6 0 4.255195 -1.474548 0.026138 10 6 0 3.940149 -0.234313 -0.519451 11 6 0 2.616483 0.182219 -0.594457 12 1 0 2.384934 1.150774 -1.020550 13 1 0 4.727530 0.412740 -0.888267 14 1 0 5.287628 -1.796829 0.091314 15 1 0 3.468310 -3.253427 0.941926 16 1 0 1.125357 -2.512400 0.814033 17 6 0 -0.132072 1.247672 -0.051881 18 6 0 -0.759119 2.015422 -1.038141 19 6 0 -1.027369 3.365466 -0.831558 20 6 0 -0.675024 3.971531 0.368961 21 6 0 -0.044130 3.220770 1.357401 22 6 0 0.232493 1.875961 1.144964 23 1 0 0.732615 1.300736 1.915238 24 1 0 0.236310 3.685245 2.295549 25 1 0 -0.883921 5.022153 0.531921 26 1 0 -1.507014 3.944095 -1.612472 27 1 0 -1.023378 1.552436 -1.981646 28 1 0 -0.515305 -2.125420 -0.718083 29 1 0 -2.629167 -0.812704 -1.650774 30 1 0 -2.556151 0.119837 -0.180747 31 8 0 -2.642592 -3.011039 0.378235 32 1 0 -5.119532 -2.515011 0.556930 33 1 0 -4.656044 -0.883394 1.092075 34 1 0 -5.016324 -1.159349 -0.606796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408386 0.3299027 0.2056020 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.3260688355 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.15D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.91D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000034 -0.000080 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -732.870075147 A.U. after 10 cycles NFock= 10 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 -0.000024941 -0.000007459 0.000001073 2 6 0.000023344 -0.000034057 -0.000043913 3 6 0.000020457 0.000024049 -0.000029642 4 6 -0.000013240 -0.000002076 0.000041340 5 6 0.000012203 0.000028395 -0.000016448 6 6 -0.000018218 0.000015701 0.000000622 7 6 0.000035316 -0.000010534 -0.000037325 8 6 0.000002339 -0.000010446 0.000031866 9 6 -0.000041477 0.000022043 0.000001696 10 6 0.000035095 -0.000012559 -0.000030678 11 6 -0.000004310 0.000016856 0.000005480 12 1 0.000012949 -0.000000928 -0.000001842 13 1 -0.000003539 0.000001933 0.000004205 14 1 0.000007555 -0.000006194 0.000001158 15 1 -0.000000514 0.000003559 -0.000007434 16 1 -0.000011705 0.000000878 0.000007752 17 6 -0.000011857 -0.000089929 -0.000020851 18 6 -0.000011012 0.000018241 0.000014975 19 6 0.000018887 0.000019353 -0.000000327 20 6 0.000008481 -0.000030274 -0.000013307 21 6 -0.000036018 0.000018270 0.000017050 22 6 0.000025577 0.000017104 0.000016879 23 1 -0.000010392 0.000001432 0.000011130 24 1 0.000003322 -0.000001715 0.000000085 25 1 -0.000001778 0.000004054 -0.000002971 26 1 -0.000000999 -0.000002089 0.000002863 27 1 0.000007836 0.000002841 0.000001936 28 1 0.000004264 -0.000006072 -0.000006764 29 1 -0.000019961 -0.000000537 0.000005107 30 1 -0.000000126 -0.000012544 0.000010712 31 8 -0.000025216 0.000018237 0.000023514 32 1 0.000003522 0.000002261 0.000003221 33 1 0.000006394 0.000006784 0.000003896 34 1 0.000007758 0.000005424 0.000004941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089929 RMS 0.000018922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080909 RMS 0.000014915 Search for a local minimum. Step number 20 out of a maximum of 180 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 16 17 18 19 20 DE= -1.52D-07 DEPred=-1.19D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.64D-03 DXMaxT set to 1.86D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00156 0.00328 0.00468 0.00919 Eigenvalues --- 0.01549 0.01571 0.01743 0.01995 0.02017 Eigenvalues --- 0.02072 0.02094 0.02110 0.02135 0.02175 Eigenvalues --- 0.02184 0.02241 0.02248 0.02257 0.02266 Eigenvalues --- 0.02267 0.02276 0.02289 0.02313 0.02515 Eigenvalues --- 0.02832 0.03248 0.04716 0.06163 0.06919 Eigenvalues --- 0.07382 0.10250 0.13136 0.14319 0.15702 Eigenvalues --- 0.15799 0.15969 0.15994 0.15999 0.16000 Eigenvalues --- 0.16005 0.16007 0.16008 0.16023 0.16058 Eigenvalues --- 0.16183 0.16303 0.21358 0.21859 0.21970 Eigenvalues --- 0.22003 0.22061 0.22231 0.23199 0.23271 Eigenvalues --- 0.24049 0.24953 0.25156 0.25339 0.26298 Eigenvalues --- 0.28582 0.30342 0.31264 0.32229 0.33776 Eigenvalues --- 0.34002 0.34070 0.34411 0.34449 0.35056 Eigenvalues --- 0.35510 0.35515 0.35526 0.35534 0.35607 Eigenvalues --- 0.35616 0.35895 0.36362 0.37042 0.37370 Eigenvalues --- 0.37706 0.40200 0.41087 0.41763 0.41903 Eigenvalues --- 0.43208 0.44843 0.46175 0.46681 0.46821 Eigenvalues --- 0.47485 0.47526 0.48270 0.56030 0.62147 Eigenvalues --- 1.02133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.98594205D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.08114 -0.95665 -0.18067 0.05617 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00122053 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86143 -0.00001 0.00004 -0.00006 -0.00001 2.86142 R2 2.05684 -0.00000 0.00001 -0.00001 0.00000 2.05684 R3 2.06839 0.00001 -0.00002 0.00003 0.00001 2.06840 R4 2.06540 -0.00000 0.00000 -0.00001 -0.00001 2.06539 R5 2.88961 0.00001 0.00018 -0.00005 0.00014 2.88974 R6 2.28569 0.00004 -0.00007 0.00005 -0.00002 2.28567 R7 2.82757 0.00002 -0.00010 0.00008 -0.00003 2.82755 R8 2.08076 -0.00000 0.00004 -0.00001 0.00003 2.08079 R9 2.06463 -0.00001 -0.00005 -0.00000 -0.00006 2.06458 R10 2.53630 0.00000 0.00005 -0.00003 0.00002 2.53632 R11 2.04812 -0.00000 0.00000 -0.00001 -0.00001 2.04811 R12 2.81518 -0.00003 0.00005 -0.00003 0.00002 2.81520 R13 2.82119 -0.00002 -0.00004 -0.00001 -0.00006 2.82114 R14 2.64807 -0.00002 0.00011 -0.00008 0.00003 2.64810 R15 2.64717 -0.00001 -0.00007 0.00003 -0.00004 2.64713 R16 2.62547 0.00002 -0.00011 0.00007 -0.00004 2.62543 R17 2.04690 0.00000 -0.00001 0.00001 -0.00000 2.04690 R18 2.62961 -0.00001 0.00010 -0.00006 0.00004 2.62965 R19 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R20 2.62876 0.00003 -0.00012 0.00009 -0.00003 2.62873 R21 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R22 2.62612 -0.00002 0.00009 -0.00006 0.00003 2.62615 R23 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R24 2.04691 0.00001 -0.00003 0.00003 0.00000 2.04691 R25 2.64247 -0.00002 0.00019 -0.00011 0.00008 2.64255 R26 2.64568 0.00002 -0.00015 0.00011 -0.00004 2.64564 R27 2.63022 0.00001 -0.00016 0.00008 -0.00008 2.63014 R28 2.04788 -0.00001 -0.00001 0.00001 -0.00001 2.04788 R29 2.62713 -0.00001 0.00015 -0.00008 0.00007 2.62720 R30 2.04815 -0.00000 0.00000 -0.00000 0.00000 2.04815 R31 2.63119 0.00002 -0.00016 0.00009 -0.00007 2.63113 R32 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R33 2.62540 -0.00002 0.00014 -0.00009 0.00006 2.62546 R34 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R35 2.04783 0.00001 -0.00002 0.00002 0.00000 2.04783 A1 1.92072 0.00000 0.00003 0.00002 0.00005 1.92077 A2 1.90519 -0.00001 -0.00007 -0.00006 -0.00014 1.90506 A3 1.94050 0.00000 -0.00002 0.00004 0.00002 1.94052 A4 1.90460 0.00000 -0.00000 -0.00001 -0.00001 1.90459 A5 1.92422 0.00001 0.00000 0.00006 0.00006 1.92428 A6 1.86750 -0.00000 0.00006 -0.00005 0.00001 1.86751 A7 2.02041 0.00001 -0.00010 0.00007 -0.00003 2.02038 A8 2.12510 -0.00000 0.00010 -0.00003 0.00007 2.12516 A9 2.13765 -0.00001 0.00001 -0.00004 -0.00003 2.13762 A10 1.98242 -0.00001 -0.00009 -0.00002 -0.00011 1.98231 A11 1.83481 -0.00000 -0.00030 0.00006 -0.00024 1.83457 A12 1.90317 0.00001 0.00010 0.00007 0.00017 1.90333 A13 1.93624 -0.00000 0.00002 -0.00008 -0.00005 1.93619 A14 1.96168 -0.00000 0.00012 -0.00004 0.00008 1.96176 A15 1.83567 0.00000 0.00013 0.00002 0.00015 1.83582 A16 2.21866 0.00002 0.00011 -0.00003 0.00008 2.21874 A17 1.99771 -0.00002 -0.00001 -0.00002 -0.00004 1.99767 A18 2.06601 -0.00001 -0.00010 0.00005 -0.00005 2.06596 A19 2.10000 -0.00001 0.00000 -0.00006 -0.00005 2.09995 A20 2.13857 0.00008 0.00005 0.00008 0.00012 2.13869 A21 2.04461 -0.00007 -0.00005 -0.00002 -0.00007 2.04454 A22 2.11605 0.00001 -0.00003 0.00002 -0.00000 2.11605 A23 2.10655 -0.00003 0.00002 -0.00002 -0.00000 2.10654 A24 2.06055 0.00001 0.00001 0.00000 0.00001 2.06056 A25 2.11079 -0.00000 -0.00002 0.00001 -0.00001 2.11078 A26 2.08400 0.00002 -0.00010 0.00009 -0.00001 2.08399 A27 2.08820 -0.00001 0.00012 -0.00010 0.00002 2.08822 A28 2.09990 -0.00000 0.00000 -0.00000 0.00000 2.09990 A29 2.08762 -0.00001 0.00011 -0.00008 0.00003 2.08765 A30 2.09559 0.00001 -0.00012 0.00008 -0.00003 2.09556 A31 2.08413 -0.00001 0.00002 -0.00002 0.00000 2.08413 A32 2.09933 0.00001 -0.00011 0.00009 -0.00002 2.09931 A33 2.09968 -0.00001 0.00009 -0.00007 0.00002 2.09970 A34 2.09915 0.00000 -0.00002 0.00001 -0.00001 2.09915 A35 2.09579 -0.00001 0.00007 -0.00006 0.00001 2.09580 A36 2.08824 0.00001 -0.00005 0.00004 -0.00000 2.08824 A37 2.11162 -0.00000 0.00001 -0.00000 0.00000 2.11162 A38 2.08534 0.00000 0.00002 0.00000 0.00002 2.08536 A39 2.08617 0.00000 -0.00002 0.00000 -0.00002 2.08615 A40 2.11864 0.00007 -0.00013 0.00018 0.00005 2.11868 A41 2.10066 -0.00008 0.00014 -0.00017 -0.00002 2.10064 A42 2.06386 0.00000 -0.00001 -0.00001 -0.00002 2.06383 A43 2.11098 -0.00000 0.00000 0.00000 0.00000 2.11099 A44 2.08157 0.00001 -0.00010 0.00005 -0.00005 2.08151 A45 2.09050 -0.00000 0.00010 -0.00005 0.00005 2.09055 A46 2.09691 0.00000 -0.00000 0.00001 0.00001 2.09692 A47 2.09000 -0.00000 0.00009 -0.00005 0.00004 2.09004 A48 2.09626 0.00000 -0.00009 0.00004 -0.00005 2.09621 A49 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A50 2.09871 0.00000 -0.00009 0.00004 -0.00005 2.09866 A51 2.09835 -0.00000 0.00009 -0.00003 0.00005 2.09840 A52 2.09855 -0.00000 0.00001 -0.00001 -0.00000 2.09855 A53 2.09519 -0.00000 0.00009 -0.00005 0.00004 2.09523 A54 2.08944 0.00001 -0.00010 0.00006 -0.00004 2.08940 A55 2.10978 0.00000 0.00000 0.00001 0.00002 2.10980 A56 2.08244 -0.00001 0.00008 -0.00006 0.00002 2.08246 A57 2.09096 0.00001 -0.00009 0.00005 -0.00004 2.09092 D1 2.93142 0.00001 -0.00076 0.00003 -0.00074 2.93068 D2 -0.20181 -0.00000 -0.00072 -0.00008 -0.00080 -0.20260 D3 -1.26195 0.00000 -0.00079 -0.00001 -0.00081 -1.26276 D4 1.88801 -0.00001 -0.00075 -0.00011 -0.00086 1.88714 D5 0.79427 -0.00000 -0.00078 -0.00009 -0.00087 0.79340 D6 -2.33896 -0.00001 -0.00073 -0.00019 -0.00093 -2.33988 D7 2.92844 -0.00000 -0.00163 -0.00005 -0.00169 2.92676 D8 -1.23482 -0.00001 -0.00186 -0.00012 -0.00198 -1.23679 D9 0.72598 -0.00000 -0.00181 -0.00004 -0.00184 0.72414 D10 -0.22158 0.00000 -0.00168 0.00005 -0.00163 -0.22321 D11 1.89834 -0.00000 -0.00190 -0.00002 -0.00192 1.89642 D12 -2.42404 0.00001 -0.00185 0.00006 -0.00179 -2.42583 D13 -2.38825 0.00000 0.00150 0.00007 0.00157 -2.38668 D14 0.70908 -0.00000 0.00126 0.00010 0.00136 0.71044 D15 1.83268 0.00001 0.00192 0.00006 0.00198 1.83466 D16 -1.35318 0.00001 0.00168 0.00009 0.00177 -1.35141 D17 -0.21706 0.00001 0.00166 0.00012 0.00178 -0.21528 D18 2.88027 0.00001 0.00142 0.00014 0.00156 2.88183 D19 3.05946 -0.00001 -0.00038 0.00004 -0.00033 3.05913 D20 -0.08104 0.00000 -0.00043 0.00012 -0.00031 -0.08134 D21 -0.03633 -0.00000 -0.00013 0.00002 -0.00011 -0.03645 D22 3.10635 0.00000 -0.00018 0.00010 -0.00009 3.10626 D23 -0.63279 0.00002 0.00035 -0.00002 0.00033 -0.63246 D24 2.49935 0.00002 0.00021 0.00017 0.00038 2.49973 D25 2.50777 0.00001 0.00040 -0.00010 0.00030 2.50807 D26 -0.64328 0.00001 0.00025 0.00010 0.00035 -0.64292 D27 -1.00533 0.00000 0.00102 -0.00023 0.00079 -1.00454 D28 2.14448 0.00001 0.00117 -0.00029 0.00088 2.14536 D29 2.13732 0.00001 0.00097 -0.00015 0.00082 2.13814 D30 -0.99606 0.00002 0.00112 -0.00022 0.00091 -0.99515 D31 3.11213 0.00000 -0.00005 0.00007 0.00002 3.11216 D32 -0.05066 0.00000 -0.00008 0.00011 0.00003 -0.05063 D33 -0.02025 -0.00000 0.00009 -0.00012 -0.00003 -0.02027 D34 3.10015 -0.00000 0.00006 -0.00008 -0.00002 3.10012 D35 -3.10870 -0.00000 0.00006 -0.00008 -0.00002 -3.10872 D36 0.02152 -0.00000 0.00019 -0.00017 0.00002 0.02154 D37 0.02372 0.00000 -0.00008 0.00011 0.00003 0.02376 D38 -3.12924 0.00000 0.00005 0.00002 0.00007 -3.12917 D39 0.00562 0.00000 -0.00006 0.00006 -0.00000 0.00562 D40 3.13448 0.00000 -0.00006 0.00003 -0.00003 3.13445 D41 -3.11472 -0.00000 -0.00003 0.00002 -0.00000 -3.11472 D42 0.01414 -0.00000 -0.00003 -0.00001 -0.00003 0.01411 D43 0.00609 0.00000 0.00002 0.00000 0.00002 0.00612 D44 3.13742 0.00000 0.00003 -0.00000 0.00002 3.13745 D45 -3.12271 0.00000 0.00002 0.00004 0.00005 -3.12266 D46 0.00862 0.00000 0.00002 0.00003 0.00005 0.00867 D47 -0.00265 -0.00000 -0.00001 -0.00001 -0.00002 -0.00267 D48 3.13855 -0.00000 0.00000 -0.00001 -0.00001 3.13854 D49 -3.13397 -0.00000 -0.00001 -0.00001 -0.00002 -3.13399 D50 0.00723 -0.00000 -0.00000 -0.00001 -0.00001 0.00721 D51 -0.01259 -0.00000 0.00004 -0.00005 -0.00001 -0.01260 D52 3.14037 -0.00000 -0.00009 0.00005 -0.00005 3.14033 D53 3.12939 -0.00000 0.00003 -0.00004 -0.00002 3.12937 D54 -0.00083 -0.00000 -0.00010 0.00005 -0.00005 -0.00088 D55 3.13790 0.00000 0.00004 -0.00005 -0.00001 3.13789 D56 -0.02154 0.00000 -0.00003 -0.00004 -0.00007 -0.02161 D57 -0.01174 -0.00001 -0.00011 0.00002 -0.00010 -0.01183 D58 3.11201 -0.00001 -0.00019 0.00003 -0.00016 3.11185 D59 -3.12862 -0.00000 -0.00004 0.00004 0.00000 -3.12862 D60 0.00771 -0.00000 0.00008 -0.00002 0.00006 0.00776 D61 0.02093 0.00001 0.00011 -0.00002 0.00009 0.02102 D62 -3.12593 0.00001 0.00023 -0.00009 0.00015 -3.12578 D63 -0.00257 0.00000 0.00002 0.00001 0.00003 -0.00254 D64 3.13296 0.00000 0.00000 -0.00003 -0.00003 3.13293 D65 -3.12623 0.00000 0.00009 -0.00001 0.00009 -3.12614 D66 0.00930 -0.00000 0.00008 -0.00004 0.00003 0.00934 D67 0.00801 0.00000 0.00008 -0.00003 0.00005 0.00805 D68 -3.14056 0.00000 -0.00002 0.00005 0.00003 -3.14053 D69 -3.12750 0.00000 0.00009 0.00001 0.00010 -3.12740 D70 0.00711 0.00000 0.00000 0.00008 0.00009 0.00720 D71 0.00112 -0.00000 -0.00008 0.00002 -0.00005 0.00106 D72 3.13912 -0.00000 -0.00008 0.00002 -0.00006 3.13905 D73 -3.13350 -0.00000 0.00002 -0.00005 -0.00003 -3.13353 D74 0.00450 -0.00000 0.00001 -0.00006 -0.00005 0.00445 D75 -0.01587 -0.00000 -0.00002 0.00000 -0.00002 -0.01589 D76 3.13101 -0.00000 -0.00014 0.00007 -0.00007 3.13094 D77 3.12931 -0.00000 -0.00002 0.00001 -0.00001 3.12930 D78 -0.00700 -0.00000 -0.00014 0.00008 -0.00006 -0.00706 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005361 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-9.917869D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502495 0.625966 -0.031755 2 6 0 0.172730 0.296849 1.408985 3 6 0 1.266001 -0.432121 2.191144 4 6 0 1.018839 -0.475606 3.666223 5 6 0 1.913319 -0.263151 4.644063 6 6 0 1.478895 -0.241122 6.068883 7 6 0 0.240717 0.298048 6.442911 8 6 0 -0.173188 0.284005 7.769068 9 6 0 0.643426 -0.263223 8.754000 10 6 0 1.881455 -0.789686 8.400193 11 6 0 2.297234 -0.771942 7.074269 12 1 0 3.264104 -1.184098 6.812430 13 1 0 2.527382 -1.216001 9.158946 14 1 0 0.321731 -0.270422 9.788645 15 1 0 -1.132212 0.712956 8.035362 16 1 0 -0.392519 0.749176 5.688752 17 6 0 3.363863 -0.039721 4.370759 18 6 0 4.127256 -0.981484 3.673785 19 6 0 5.478027 -0.761774 3.420244 20 6 0 6.089310 0.407713 3.857787 21 6 0 5.342991 1.351216 4.558785 22 6 0 3.997363 1.125034 4.820261 23 1 0 3.425635 1.859647 5.375060 24 1 0 5.811503 2.264748 4.905859 25 1 0 7.140535 0.580856 3.660436 26 1 0 6.053235 -1.508509 2.885249 27 1 0 3.660171 -1.901564 3.342626 28 1 0 -0.012068 -0.663229 3.943133 29 1 0 1.293932 -1.447785 1.766789 30 1 0 2.234990 0.007965 1.944161 31 8 0 -0.893565 0.587397 1.900456 32 1 0 -0.396330 0.943265 -0.557226 33 1 0 1.237090 1.437037 -0.055735 34 1 0 0.954923 -0.230037 -0.538827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514198 0.000000 3 C 2.577551 1.529186 0.000000 4 C 3.892957 2.531345 1.496274 0.000000 5 C 4.964295 3.716043 2.542515 1.342163 0.000000 6 C 6.238829 4.869305 3.888272 2.457521 1.489739 7 C 6.488248 5.034386 4.434172 2.985635 2.519603 8 C 7.837495 6.369496 5.804940 4.339502 3.797176 9 C 8.831761 7.381360 6.594483 5.106028 4.301652 10 C 8.660447 7.278550 6.249714 4.822160 3.792989 11 C 7.461288 6.144207 5.002382 3.651971 2.512402 12 H 7.599058 6.398985 5.090596 3.929605 2.715618 13 H 9.589681 8.239842 7.124311 5.744031 4.655015 14 H 9.862882 8.400161 7.657663 6.165396 5.385158 15 H 8.231537 6.766453 6.420086 5.012891 4.661433 16 H 5.791410 4.340566 4.047148 2.753661 2.726366 17 C 5.292702 4.366774 3.050528 2.487067 1.492881 18 C 5.427137 4.733047 3.269068 3.149321 2.521698 19 C 6.212732 5.771657 4.400059 4.475126 3.801776 20 C 6.810923 6.404283 5.171782 5.150400 4.301998 21 C 6.710398 6.145285 5.040621 4.778308 3.791583 22 C 6.000436 5.191388 4.098454 3.572878 2.510247 23 H 6.269000 5.362227 4.478118 3.763801 2.706977 24 H 7.433115 6.920731 5.941747 5.658256 4.653455 25 H 7.595912 7.328028 6.139632 6.212190 5.385504 26 H 6.623867 6.326058 4.955603 5.198264 4.667253 27 H 5.267425 4.553485 3.035988 3.019057 2.725734 28 H 4.210289 2.716212 2.180902 1.083813 2.087698 29 H 2.856847 2.104487 1.101105 2.151431 3.172649 30 H 2.699575 2.150066 1.092527 2.162951 2.732480 31 O 2.384096 1.209524 2.405752 2.811618 4.016143 32 H 1.088432 2.146548 3.494076 4.674764 5.817501 33 H 1.094551 2.139696 2.922851 4.190323 5.043414 34 H 1.092957 2.164117 2.755059 4.212699 5.270860 6 7 8 9 10 6 C 0.000000 7 C 1.401315 0.000000 8 C 2.428119 1.389318 0.000000 9 C 2.812179 2.412121 1.391549 0.000000 10 C 2.428576 2.775993 2.402642 1.391064 0.000000 11 C 1.400803 2.402655 2.775023 2.411508 1.389698 12 H 2.151520 3.387354 3.858168 3.389050 2.142025 13 H 3.405613 3.859796 3.387456 2.149664 1.083823 14 H 3.895705 3.394651 2.151982 1.083527 2.151784 15 H 3.405170 2.143124 1.083808 2.149944 3.387215 16 H 2.151134 1.083172 2.142943 3.390262 3.858882 17 C 2.545053 3.763236 4.915692 5.163674 4.358477 18 C 3.646704 4.940693 6.071789 6.201738 5.236348 19 C 4.824876 6.139150 7.207091 7.216015 6.142964 20 C 5.154208 6.395384 7.384599 7.353959 6.306605 21 C 4.443779 5.540063 6.470942 6.503242 5.596616 22 C 3.125400 4.174840 5.176513 5.352612 4.578115 23 H 2.946933 3.704403 4.600592 4.864617 4.307538 24 H 5.138433 6.104432 6.923715 6.921549 6.081546 25 H 6.207289 7.445108 8.394017 8.298752 7.211214 26 H 5.715452 7.050247 8.113763 8.078305 6.952343 27 H 3.866201 5.112996 6.250179 6.408422 5.475316 28 H 2.630581 2.690139 3.944742 4.871768 4.844255 29 H 4.471942 5.101305 6.417078 7.116703 6.691810 30 H 4.200840 4.929506 6.309125 6.998609 6.514720 31 O 4.867319 4.690865 5.920438 7.075094 7.200255 32 H 6.987457 7.058616 8.355333 9.446461 9.403551 33 H 6.354970 6.672516 8.034047 8.991927 8.767909 34 H 6.628461 7.038013 8.399880 9.298105 9.004318 11 12 13 14 15 11 C 0.000000 12 H 1.083177 0.000000 13 H 2.143836 2.459658 0.000000 14 H 3.394403 4.283716 2.481036 0.000000 15 H 3.858720 4.941860 4.286717 2.480924 0.000000 16 H 3.386477 4.286151 4.942670 4.284723 2.460698 17 C 2.997134 2.698389 5.001007 6.217819 5.848976 18 C 3.867322 3.261468 5.718530 7.237343 7.039637 19 C 4.844528 4.072682 6.468797 8.208858 8.195694 20 C 5.110498 4.386976 6.589846 8.300597 8.348394 21 C 4.484651 3.978505 5.973252 7.429280 7.377141 22 C 3.401398 3.136638 5.144461 6.335804 6.067884 23 H 3.329543 3.369942 4.958252 5.800961 5.400562 24 H 5.125775 4.692418 6.402328 7.772147 7.772838 25 H 6.077984 5.298758 7.398884 9.207373 9.359261 26 H 5.674326 4.827758 7.202533 9.057587 9.115329 27 H 4.130231 3.565272 5.965131 7.440226 7.198918 28 H 3.892134 4.386054 5.827441 5.868197 4.460375 29 H 5.443595 5.423062 7.497940 8.165876 7.060452 30 H 5.189426 5.116652 7.323708 8.079232 6.995555 31 O 6.228751 6.674720 8.224402 8.027223 6.140829 32 H 8.272662 8.499193 10.373741 10.441537 8.627116 33 H 7.539261 7.625669 9.675423 10.033201 8.461899 34 H 7.749496 7.764247 9.873781 10.346943 8.874800 16 17 18 19 20 16 H 0.000000 17 C 4.058309 0.000000 18 C 5.242485 1.398377 0.000000 19 C 6.472435 2.427865 1.391811 0.000000 20 C 6.744119 2.809163 2.411095 1.390256 0.000000 21 C 5.876679 2.426316 2.775378 2.404004 1.392331 22 C 4.490725 1.400011 2.401811 2.777132 2.411876 23 H 3.988715 2.149427 3.385060 3.860760 3.391960 24 H 6.434265 3.404093 3.859108 3.387933 2.150397 25 H 7.803160 3.892676 3.394250 2.150414 1.083513 26 H 7.382718 3.405408 2.146844 1.083835 2.149196 27 H 5.380987 2.147397 1.083689 2.147032 3.390998 28 H 2.277459 3.459557 4.160269 5.515820 6.195241 29 H 4.801307 3.612190 3.446999 4.550954 5.550747 30 H 4.634130 2.676753 2.747960 3.645355 4.321753 31 O 3.824709 4.961992 5.551102 6.687840 7.254238 32 H 6.248994 6.276173 6.486058 7.296266 7.864011 33 H 6.010650 5.128141 5.302040 5.907855 6.318164 34 H 6.446487 5.472042 5.326770 6.034523 6.789615 21 22 23 24 25 21 C 0.000000 22 C 1.389332 0.000000 23 H 2.145009 1.083666 0.000000 24 H 1.083745 2.144149 2.465080 0.000000 25 H 2.152127 3.394238 4.286691 2.480503 0.000000 26 H 3.388687 3.860885 4.944484 4.287047 2.479634 27 H 3.858951 3.384878 4.281647 4.942679 4.286764 28 H 5.754448 4.476916 4.498124 6.588920 7.265493 29 H 5.659022 4.821994 5.338810 6.636649 6.471789 30 H 4.277880 3.553274 4.076449 5.162961 5.228592 31 O 6.822372 5.721494 5.687441 7.536835 8.224617 32 H 7.699337 6.946578 7.116122 8.374294 8.644324 33 H 6.177345 5.611755 5.870423 6.799101 7.028061 34 H 6.909497 6.309713 6.741310 7.710702 7.520183 26 27 28 29 30 26 H 0.000000 27 H 2.467882 0.000000 28 H 6.214621 3.921660 0.000000 29 H 4.889336 2.878935 2.656621 0.000000 30 H 4.214776 2.762815 3.081503 1.742486 0.000000 31 O 7.322614 5.386213 2.552181 2.990815 3.182060 32 H 7.710948 6.305323 4.793924 3.738335 3.749075 33 H 6.365602 5.344758 4.686412 3.412774 2.652855 34 H 6.273084 5.017773 4.605506 2.629392 2.803649 31 32 33 34 31 O 0.000000 32 H 2.532605 0.000000 33 H 3.014675 1.778585 0.000000 34 H 3.167840 1.789653 1.758446 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.571573 -1.614936 0.284271 2 6 0 -3.111004 -1.943845 0.057663 3 6 0 -2.278594 -0.847741 -0.608715 4 6 0 -0.804206 -1.095296 -0.547610 5 6 0 0.156001 -0.202130 -0.261847 6 6 0 1.575555 -0.637210 -0.139806 7 6 0 1.909937 -1.877856 0.419365 8 6 0 3.233664 -2.292221 0.498455 9 6 0 4.255299 -1.473638 0.026660 10 6 0 3.940177 -0.233204 -0.518390 11 6 0 2.616418 0.183020 -0.593764 12 1 0 2.384825 1.151767 -1.019398 13 1 0 4.727546 0.414261 -0.886509 14 1 0 5.287779 -1.795708 0.092118 15 1 0 3.468498 -3.253197 0.941194 16 1 0 1.125376 -2.512739 0.812617 17 6 0 -0.132467 1.247542 -0.052250 18 6 0 -0.760198 2.015277 -1.038148 19 6 0 -1.028696 3.365185 -0.831280 20 6 0 -0.675909 3.971231 0.369162 21 6 0 -0.044286 3.220561 1.357157 22 6 0 0.232590 1.875820 1.144424 23 1 0 0.733351 1.300701 1.914364 24 1 0 0.236569 3.684979 2.295208 25 1 0 -0.885054 5.021775 0.532302 26 1 0 -1.508836 3.943829 -1.611879 27 1 0 -1.024710 1.552307 -1.981585 28 1 0 -0.514668 -2.125491 -0.719413 29 1 0 -2.629180 -0.815249 -1.652010 30 1 0 -2.556353 0.119433 -0.183228 31 8 0 -2.641675 -3.011581 0.378001 32 1 0 -5.118479 -2.514917 0.559249 33 1 0 -4.653468 -0.883846 1.094729 34 1 0 -5.016053 -1.158610 -0.603850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408651 0.3299508 0.2056239 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.3513484350 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.15D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.91D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000005 -0.000030 -0.000098 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -732.870075273 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 -0.000026263 -0.000011786 0.000005943 2 6 0.000050921 -0.000028009 -0.000032812 3 6 -0.000007731 0.000017811 -0.000037859 4 6 -0.000008041 -0.000001192 0.000041274 5 6 0.000005072 0.000022125 -0.000005906 6 6 -0.000029338 0.000020120 -0.000009569 7 6 0.000045034 -0.000014613 -0.000044866 8 6 0.000006550 -0.000014253 0.000050404 9 6 -0.000054622 0.000029073 -0.000004442 10 6 0.000041537 -0.000015884 -0.000038695 11 6 -0.000001659 0.000009726 0.000024317 12 1 0.000009536 -0.000002901 -0.000002256 13 1 -0.000003554 0.000002294 0.000004140 14 1 0.000009065 -0.000005906 0.000001834 15 1 -0.000001654 0.000002862 -0.000010496 16 1 -0.000012144 0.000002639 0.000009300 17 6 0.000001562 -0.000103819 -0.000037265 18 6 -0.000046755 0.000027436 0.000030291 19 6 0.000049386 0.000038166 0.000003190 20 6 0.000008932 -0.000058521 -0.000029433 21 6 -0.000061685 0.000026977 0.000028135 22 6 0.000048501 0.000033724 0.000014671 23 1 -0.000011449 0.000000665 0.000006298 24 1 0.000006152 -0.000002269 -0.000001439 25 1 -0.000001335 0.000006811 0.000000259 26 1 -0.000004760 -0.000003752 0.000001232 27 1 0.000010783 0.000000580 -0.000001204 28 1 0.000002748 -0.000003279 -0.000007288 29 1 -0.000007911 0.000000804 0.000008547 30 1 0.000001222 -0.000006287 0.000006713 31 8 -0.000032870 0.000017177 0.000020367 32 1 0.000002964 0.000002376 0.000002659 33 1 0.000005361 0.000005936 0.000001780 34 1 0.000006446 0.000005169 0.000002177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103819 RMS 0.000024749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064755 RMS 0.000014079 Search for a local minimum. Step number 21 out of a maximum of 180 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 16 17 18 19 20 21 DE= -1.27D-07 DEPred=-9.92D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.70D-03 DXMaxT set to 1.86D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00082 0.00147 0.00334 0.00457 0.00815 Eigenvalues --- 0.01552 0.01585 0.01743 0.01987 0.02017 Eigenvalues --- 0.02072 0.02094 0.02110 0.02133 0.02176 Eigenvalues --- 0.02182 0.02241 0.02246 0.02255 0.02265 Eigenvalues --- 0.02268 0.02275 0.02288 0.02307 0.02499 Eigenvalues --- 0.02790 0.03196 0.04665 0.06146 0.06920 Eigenvalues --- 0.07354 0.10230 0.13161 0.14242 0.15728 Eigenvalues --- 0.15939 0.15958 0.15984 0.15998 0.16000 Eigenvalues --- 0.16001 0.16008 0.16009 0.16037 0.16048 Eigenvalues --- 0.16231 0.16404 0.21342 0.21830 0.21950 Eigenvalues --- 0.21999 0.22060 0.22150 0.23145 0.23299 Eigenvalues --- 0.24029 0.24920 0.25052 0.25381 0.25996 Eigenvalues --- 0.28379 0.30120 0.31312 0.32203 0.33099 Eigenvalues --- 0.34004 0.34073 0.34316 0.34446 0.35047 Eigenvalues --- 0.35510 0.35515 0.35526 0.35534 0.35607 Eigenvalues --- 0.35616 0.35924 0.36356 0.36800 0.37285 Eigenvalues --- 0.37581 0.40003 0.41124 0.41738 0.41978 Eigenvalues --- 0.43238 0.44880 0.45889 0.46607 0.46806 Eigenvalues --- 0.47509 0.47525 0.48220 0.55803 0.56343 Eigenvalues --- 1.00898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.37604815D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.79076 -0.60282 -0.29819 0.11024 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00102173 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86142 -0.00001 -0.00002 -0.00003 -0.00006 2.86136 R2 2.05684 -0.00000 -0.00000 -0.00000 -0.00001 2.05683 R3 2.06840 0.00001 0.00002 0.00001 0.00003 2.06843 R4 2.06539 -0.00000 -0.00001 -0.00000 -0.00001 2.06538 R5 2.88974 -0.00001 0.00011 -0.00005 0.00006 2.88980 R6 2.28567 0.00004 -0.00001 0.00003 0.00002 2.28569 R7 2.82755 0.00002 -0.00000 0.00004 0.00004 2.82759 R8 2.08079 -0.00000 0.00002 -0.00001 0.00001 2.08080 R9 2.06458 -0.00000 -0.00005 0.00000 -0.00004 2.06453 R10 2.53632 0.00000 0.00002 -0.00001 0.00001 2.53633 R11 2.04811 -0.00000 -0.00001 -0.00000 -0.00002 2.04809 R12 2.81520 -0.00002 0.00003 -0.00001 0.00002 2.81522 R13 2.82114 -0.00001 -0.00006 -0.00000 -0.00006 2.82108 R14 2.64810 -0.00003 0.00002 -0.00006 -0.00004 2.64806 R15 2.64713 0.00001 -0.00003 0.00003 0.00001 2.64714 R16 2.62543 0.00003 -0.00002 0.00005 0.00004 2.62547 R17 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04690 R18 2.62965 -0.00002 0.00002 -0.00005 -0.00003 2.62962 R19 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R20 2.62873 0.00003 -0.00001 0.00006 0.00005 2.62878 R21 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R22 2.62615 -0.00002 0.00001 -0.00005 -0.00003 2.62612 R23 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R24 2.04691 0.00001 0.00000 0.00001 0.00001 2.04692 R25 2.64255 -0.00004 0.00005 -0.00009 -0.00003 2.64252 R26 2.64564 0.00004 -0.00002 0.00008 0.00007 2.64570 R27 2.63014 0.00003 -0.00006 0.00007 0.00002 2.63016 R28 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04787 R29 2.62720 -0.00003 0.00005 -0.00007 -0.00002 2.62718 R30 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R31 2.63113 0.00004 -0.00004 0.00007 0.00003 2.63116 R32 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R33 2.62546 -0.00004 0.00003 -0.00007 -0.00004 2.62542 R34 2.04798 0.00000 -0.00000 0.00000 -0.00000 2.04798 R35 2.04783 0.00001 0.00000 0.00001 0.00001 2.04784 A1 1.92077 0.00000 0.00005 0.00001 0.00006 1.92083 A2 1.90506 -0.00001 -0.00014 -0.00002 -0.00016 1.90490 A3 1.94052 0.00000 0.00003 0.00003 0.00006 1.94058 A4 1.90459 -0.00000 -0.00001 -0.00001 -0.00003 1.90456 A5 1.92428 0.00000 0.00007 0.00002 0.00010 1.92438 A6 1.86751 -0.00000 -0.00001 -0.00002 -0.00003 1.86747 A7 2.02038 0.00002 -0.00001 0.00006 0.00004 2.02042 A8 2.12516 -0.00001 0.00005 -0.00003 0.00002 2.12518 A9 2.13762 -0.00001 -0.00004 -0.00002 -0.00006 2.13756 A10 1.98231 -0.00001 -0.00009 -0.00001 -0.00010 1.98222 A11 1.83457 0.00000 -0.00018 0.00004 -0.00014 1.83443 A12 1.90333 0.00001 0.00015 0.00003 0.00018 1.90352 A13 1.93619 -0.00001 -0.00005 -0.00006 -0.00011 1.93608 A14 1.96176 -0.00000 0.00005 -0.00001 0.00004 1.96179 A15 1.83582 0.00000 0.00013 0.00001 0.00014 1.83596 A16 2.21874 0.00002 0.00006 0.00000 0.00006 2.21880 A17 1.99767 -0.00002 -0.00004 -0.00003 -0.00007 1.99760 A18 2.06596 -0.00000 -0.00003 0.00003 -0.00000 2.06596 A19 2.09995 -0.00001 -0.00005 -0.00002 -0.00007 2.09988 A20 2.13869 0.00006 0.00011 0.00006 0.00017 2.13886 A21 2.04454 -0.00005 -0.00006 -0.00003 -0.00009 2.04445 A22 2.11605 0.00001 0.00000 0.00003 0.00003 2.11608 A23 2.10654 -0.00002 -0.00000 -0.00002 -0.00002 2.10652 A24 2.06056 0.00001 0.00000 -0.00001 -0.00001 2.06055 A25 2.11078 0.00000 -0.00000 0.00001 0.00001 2.11079 A26 2.08399 0.00002 0.00001 0.00006 0.00008 2.08407 A27 2.08822 -0.00002 -0.00001 -0.00007 -0.00008 2.08813 A28 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09991 A29 2.08765 -0.00001 0.00001 -0.00006 -0.00004 2.08761 A30 2.09556 0.00001 -0.00002 0.00006 0.00004 2.09560 A31 2.08413 -0.00001 -0.00000 -0.00002 -0.00002 2.08411 A32 2.09931 0.00001 0.00000 0.00006 0.00006 2.09937 A33 2.09970 -0.00001 0.00000 -0.00004 -0.00004 2.09966 A34 2.09915 0.00000 -0.00000 0.00001 0.00001 2.09916 A35 2.09580 -0.00001 -0.00001 -0.00004 -0.00004 2.09575 A36 2.08824 0.00000 0.00001 0.00003 0.00003 2.08827 A37 2.11162 -0.00000 0.00001 0.00000 0.00001 2.11162 A38 2.08536 0.00000 0.00002 -0.00001 0.00001 2.08537 A39 2.08615 0.00000 -0.00002 0.00000 -0.00002 2.08613 A40 2.11868 0.00006 0.00007 0.00012 0.00019 2.11888 A41 2.10064 -0.00006 -0.00005 -0.00012 -0.00017 2.10047 A42 2.06383 0.00000 -0.00002 -0.00000 -0.00002 2.06381 A43 2.11099 -0.00000 0.00001 -0.00000 0.00000 2.11099 A44 2.08151 0.00001 -0.00004 0.00005 0.00001 2.08153 A45 2.09055 -0.00001 0.00003 -0.00005 -0.00002 2.09053 A46 2.09692 0.00000 0.00001 0.00001 0.00002 2.09694 A47 2.09004 -0.00001 0.00003 -0.00005 -0.00002 2.09002 A48 2.09621 0.00001 -0.00004 0.00004 -0.00000 2.09621 A49 2.08611 -0.00000 -0.00000 -0.00000 -0.00001 2.08610 A50 2.09866 0.00001 -0.00004 0.00004 0.00000 2.09866 A51 2.09840 -0.00001 0.00004 -0.00004 0.00000 2.09840 A52 2.09855 -0.00000 -0.00001 -0.00001 -0.00001 2.09854 A53 2.09523 -0.00001 0.00003 -0.00004 -0.00001 2.09522 A54 2.08940 0.00001 -0.00002 0.00005 0.00002 2.08942 A55 2.10980 0.00000 0.00001 0.00001 0.00002 2.10982 A56 2.08246 -0.00001 0.00001 -0.00004 -0.00003 2.08243 A57 2.09092 0.00001 -0.00003 0.00004 0.00001 2.09092 D1 2.93068 0.00000 -0.00063 -0.00007 -0.00070 2.92998 D2 -0.20260 -0.00000 -0.00073 -0.00011 -0.00084 -0.20344 D3 -1.26276 0.00000 -0.00070 -0.00010 -0.00080 -1.26356 D4 1.88714 -0.00000 -0.00080 -0.00014 -0.00094 1.88621 D5 0.79340 -0.00000 -0.00078 -0.00012 -0.00090 0.79249 D6 -2.33988 -0.00001 -0.00087 -0.00017 -0.00104 -2.34093 D7 2.92676 -0.00000 -0.00146 0.00012 -0.00134 2.92542 D8 -1.23679 -0.00001 -0.00170 0.00007 -0.00163 -1.23842 D9 0.72414 0.00000 -0.00157 0.00011 -0.00146 0.72268 D10 -0.22321 0.00000 -0.00136 0.00016 -0.00120 -0.22441 D11 1.89642 -0.00000 -0.00160 0.00011 -0.00149 1.89493 D12 -2.42583 0.00001 -0.00148 0.00016 -0.00132 -2.42715 D13 -2.38668 0.00000 0.00127 0.00011 0.00138 -2.38530 D14 0.71044 0.00000 0.00107 0.00013 0.00121 0.71164 D15 1.83466 0.00001 0.00160 0.00010 0.00170 1.83636 D16 -1.35141 0.00000 0.00141 0.00012 0.00153 -1.34988 D17 -0.21528 0.00001 0.00144 0.00013 0.00157 -0.21371 D18 2.88183 0.00000 0.00125 0.00016 0.00140 2.88323 D19 3.05913 -0.00000 -0.00027 0.00002 -0.00026 3.05888 D20 -0.08134 0.00000 -0.00022 0.00006 -0.00017 -0.08151 D21 -0.03645 -0.00000 -0.00007 -0.00001 -0.00008 -0.03653 D22 3.10626 0.00000 -0.00002 0.00003 0.00001 3.10627 D23 -0.63246 0.00001 0.00031 0.00005 0.00036 -0.63210 D24 2.49973 0.00001 0.00028 0.00010 0.00037 2.50010 D25 2.50807 0.00001 0.00026 0.00001 0.00027 2.50835 D26 -0.64292 0.00001 0.00023 0.00006 0.00029 -0.64263 D27 -1.00454 -0.00000 0.00058 -0.00013 0.00045 -1.00409 D28 2.14536 0.00000 0.00069 -0.00020 0.00049 2.14585 D29 2.13814 0.00000 0.00063 -0.00009 0.00054 2.13867 D30 -0.99515 0.00001 0.00073 -0.00016 0.00058 -0.99457 D31 3.11216 0.00000 -0.00000 0.00001 0.00001 3.11217 D32 -0.05063 0.00000 -0.00001 0.00004 0.00003 -0.05061 D33 -0.02027 -0.00000 0.00002 -0.00003 -0.00001 -0.02028 D34 3.10012 -0.00000 0.00002 -0.00001 0.00001 3.10013 D35 -3.10872 -0.00000 0.00001 -0.00002 -0.00001 -3.10873 D36 0.02154 -0.00000 0.00004 -0.00005 -0.00001 0.02152 D37 0.02376 0.00000 -0.00001 0.00003 0.00001 0.02377 D38 -3.12917 0.00000 0.00001 -0.00001 0.00001 -3.12916 D39 0.00562 0.00000 -0.00002 0.00003 0.00001 0.00563 D40 3.13445 0.00000 -0.00005 0.00002 -0.00003 3.13442 D41 -3.11472 -0.00000 -0.00002 0.00001 -0.00001 -3.11474 D42 0.01411 -0.00000 -0.00005 -0.00001 -0.00005 0.01405 D43 0.00612 -0.00000 0.00001 -0.00003 -0.00001 0.00611 D44 3.13745 -0.00000 0.00004 -0.00002 0.00002 3.13747 D45 -3.12266 0.00000 0.00004 -0.00001 0.00003 -3.12263 D46 0.00867 0.00000 0.00006 0.00000 0.00006 0.00874 D47 -0.00267 0.00000 -0.00001 0.00002 0.00002 -0.00265 D48 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D49 -3.13399 -0.00000 -0.00003 0.00001 -0.00002 -3.13401 D50 0.00721 -0.00000 -0.00002 -0.00002 -0.00003 0.00718 D51 -0.01260 -0.00000 0.00000 -0.00002 -0.00002 -0.01262 D52 3.14033 -0.00000 -0.00002 0.00001 -0.00001 3.14032 D53 3.12937 0.00000 -0.00000 0.00000 0.00000 3.12937 D54 -0.00088 -0.00000 -0.00003 0.00004 0.00001 -0.00087 D55 3.13789 0.00000 -0.00000 -0.00002 -0.00003 3.13787 D56 -0.02161 0.00000 -0.00005 -0.00001 -0.00006 -0.02167 D57 -0.01183 -0.00000 -0.00011 0.00004 -0.00007 -0.01190 D58 3.11185 -0.00000 -0.00016 0.00005 -0.00010 3.11175 D59 -3.12862 -0.00000 0.00000 0.00003 0.00003 -3.12859 D60 0.00776 -0.00000 0.00003 0.00001 0.00005 0.00781 D61 0.02102 0.00000 0.00011 -0.00004 0.00007 0.02109 D62 -3.12578 0.00000 0.00013 -0.00005 0.00009 -3.12569 D63 -0.00254 0.00000 0.00003 -0.00001 0.00002 -0.00252 D64 3.13293 0.00000 -0.00003 -0.00001 -0.00003 3.13289 D65 -3.12614 0.00000 0.00008 -0.00002 0.00006 -3.12608 D66 0.00934 0.00000 0.00002 -0.00002 0.00000 0.00934 D67 0.00805 0.00000 0.00006 -0.00003 0.00003 0.00808 D68 -3.14053 0.00000 0.00004 0.00002 0.00006 -3.14047 D69 -3.12740 0.00000 0.00011 -0.00003 0.00008 -3.12731 D70 0.00720 0.00000 0.00010 0.00002 0.00011 0.00731 D71 0.00106 -0.00000 -0.00006 0.00003 -0.00003 0.00104 D72 3.13905 -0.00000 -0.00007 0.00001 -0.00006 3.13899 D73 -3.13353 -0.00000 -0.00004 -0.00002 -0.00006 -3.13359 D74 0.00445 -0.00000 -0.00005 -0.00004 -0.00009 0.00436 D75 -0.01589 -0.00000 -0.00003 0.00000 -0.00002 -0.01591 D76 3.13094 -0.00000 -0.00005 0.00001 -0.00004 3.13090 D77 3.12930 -0.00000 -0.00001 0.00002 0.00001 3.12931 D78 -0.00706 -0.00000 -0.00004 0.00004 -0.00000 -0.00706 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004987 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-6.832367D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503066 0.627216 -0.031064 2 6 0 0.172786 0.296767 1.409222 3 6 0 1.265527 -0.433474 2.190997 4 6 0 1.018683 -0.476685 3.666157 5 6 0 1.913262 -0.263815 4.643822 6 6 0 1.478888 -0.241280 6.068659 7 6 0 0.240542 0.297566 6.442519 8 6 0 -0.173277 0.283987 7.768728 9 6 0 0.643610 -0.262435 8.753859 10 6 0 1.881841 -0.788584 8.400190 11 6 0 2.297512 -0.771293 7.074244 12 1 0 3.264539 -1.183191 6.812544 13 1 0 2.527971 -1.214270 9.159123 14 1 0 0.322033 -0.269318 9.788541 15 1 0 -1.132448 0.712724 8.034840 16 1 0 -0.392992 0.748090 5.688248 17 6 0 3.363760 -0.040296 4.370516 18 6 0 4.127379 -0.981759 3.673422 19 6 0 5.478122 -0.761713 3.419972 20 6 0 6.089155 0.407804 3.857747 21 6 0 5.342619 1.351020 4.558937 22 6 0 3.997050 1.124501 4.820315 23 1 0 3.425147 1.858855 5.375290 24 1 0 5.810957 2.264552 4.906243 25 1 0 7.140337 0.581221 3.660414 26 1 0 6.053504 -1.508257 2.884898 27 1 0 3.660532 -1.901902 3.342108 28 1 0 -0.012163 -0.664322 3.943253 29 1 0 1.291861 -1.449208 1.766687 30 1 0 2.235005 0.005326 1.943749 31 8 0 -0.893470 0.587377 1.900772 32 1 0 -0.395581 0.944754 -0.556686 33 1 0 1.237404 1.438574 -0.053857 34 1 0 0.956110 -0.228129 -0.538687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514168 0.000000 3 C 2.577589 1.529219 0.000000 4 C 3.892801 2.531309 1.496294 0.000000 5 C 4.963582 3.715662 2.542576 1.342168 0.000000 6 C 6.238039 4.868855 3.888280 2.457482 1.489748 7 C 6.487285 5.033753 4.434011 2.985490 2.519613 8 C 7.836581 6.368928 5.804825 4.339410 3.797206 9 C 8.830974 7.380927 6.594482 5.106006 4.301677 10 C 8.659766 7.278220 6.249802 4.822177 3.792976 11 C 7.460648 6.143915 5.002521 3.652021 2.512396 12 H 7.598571 6.398837 5.090857 3.929730 2.715614 13 H 9.589100 8.239605 7.124478 5.744097 4.655016 14 H 9.862109 8.399746 7.657664 6.165380 5.385182 15 H 8.230494 6.765757 6.419856 5.012729 4.661435 16 H 5.790342 4.339800 4.046918 2.753498 2.726460 17 C 5.291791 4.366371 3.050815 2.487156 1.492850 18 C 5.426570 4.732868 3.269311 3.149467 2.521792 19 C 6.212080 5.771489 4.400462 4.475315 3.801833 20 C 6.809947 6.403985 5.172348 5.150603 4.301984 21 C 6.709193 6.144862 5.041254 4.778492 3.791489 22 C 5.999258 5.190925 4.099002 3.573031 2.510128 23 H 6.267707 5.361685 4.478666 3.763901 2.706764 24 H 7.431795 6.920283 5.942461 5.658453 4.653336 25 H 7.594899 7.327725 6.140210 6.212395 5.385489 26 H 6.623476 6.326025 4.955944 5.198455 4.667339 27 H 5.267287 4.553523 3.036015 3.019208 2.725938 28 H 4.210549 2.716470 2.180868 1.083805 2.087694 29 H 2.857559 2.104410 1.101112 2.151374 3.173200 30 H 2.699304 2.150211 1.092503 2.162976 2.732462 31 O 2.384092 1.209536 2.405751 2.811608 4.015793 32 H 1.088428 2.146560 3.494074 4.674722 5.816930 33 H 1.094565 2.139564 2.923136 4.189816 5.042132 34 H 1.092952 2.164131 2.754828 4.212649 5.270276 6 7 8 9 10 6 C 0.000000 7 C 1.401295 0.000000 8 C 2.428125 1.389339 0.000000 9 C 2.812195 2.412128 1.391533 0.000000 10 C 2.428569 2.775978 2.402636 1.391089 0.000000 11 C 1.400807 2.402636 2.775017 2.411521 1.389681 12 H 2.151536 3.387346 3.858170 3.389065 2.142005 13 H 3.405620 3.859781 3.387434 2.149661 1.083823 14 H 3.895719 3.394682 2.152005 1.083525 2.151780 15 H 3.405153 2.143116 1.083808 2.149954 3.387231 16 H 2.151163 1.083172 2.142910 3.390232 3.858867 17 C 2.544960 3.763221 4.915651 5.163550 4.358243 18 C 3.646912 4.940857 6.072008 6.202009 5.236611 19 C 4.824962 6.139226 7.207182 7.216103 6.143007 20 C 5.154027 6.395269 7.384386 7.353577 6.306078 21 C 4.443320 5.539750 6.470427 6.502407 5.595544 22 C 3.124877 4.174532 5.176024 5.351815 4.577063 23 H 2.946057 3.703823 4.599718 4.863286 4.305897 24 H 5.137823 6.103990 6.922970 6.920353 6.080071 25 H 6.207105 7.444980 8.393780 8.298337 7.210660 26 H 5.715652 7.050404 8.113984 8.078597 6.952636 27 H 3.866693 5.113368 6.250693 6.409112 5.476076 28 H 2.630504 2.689873 3.944554 4.871703 4.844273 29 H 4.472251 5.100970 6.416782 7.116827 6.692373 30 H 4.200882 4.929728 6.309347 6.998703 6.514649 31 O 4.866830 4.690143 5.919766 7.074574 7.199864 32 H 6.986809 7.057788 8.354552 9.445817 9.403017 33 H 6.353379 6.670722 8.032181 8.990099 8.766209 34 H 6.628008 7.037445 8.399460 9.297862 9.004144 11 12 13 14 15 11 C 0.000000 12 H 1.083184 0.000000 13 H 2.143842 2.459660 0.000000 14 H 3.394393 4.283697 2.480980 0.000000 15 H 3.858713 4.941861 4.286721 2.481005 0.000000 16 H 3.386491 4.286189 4.942656 4.284715 2.460597 17 C 2.996896 2.698065 5.000751 6.217680 5.848947 18 C 3.867596 3.261772 5.718835 7.237604 7.039816 19 C 4.844593 4.072732 6.468852 8.208921 8.195767 20 C 5.110057 4.386405 6.589214 8.300151 8.348211 21 C 4.483711 3.977360 5.971990 7.428361 7.376708 22 C 3.400391 3.135442 5.143277 6.334963 6.067493 23 H 3.328015 3.368314 4.956452 5.799589 5.399860 24 H 5.124537 4.690966 6.400562 7.770819 7.772204 25 H 6.077540 5.298197 7.398210 9.206880 9.359052 26 H 5.674612 4.828085 7.202896 9.057871 9.115512 27 H 4.130973 3.566130 5.966003 7.440928 7.199351 28 H 3.892191 4.386210 5.827523 5.868144 4.460087 29 H 5.444360 5.424287 7.498751 8.165957 7.059813 30 H 5.189319 5.116413 7.323583 8.079336 6.995823 31 O 6.228416 6.674538 8.224101 8.026723 6.140001 32 H 8.272162 8.498834 10.373306 10.440913 8.626188 33 H 7.537716 7.624329 9.673786 10.031331 8.459910 34 H 7.749265 7.764122 9.873739 10.346758 8.874269 16 17 18 19 20 16 H 0.000000 17 C 4.058467 0.000000 18 C 5.242676 1.398359 0.000000 19 C 6.472600 2.427860 1.391820 0.000000 20 C 6.744239 2.809182 2.411105 1.390244 0.000000 21 C 5.876743 2.426344 2.775393 2.404005 1.392350 22 C 4.490820 1.400045 2.401808 2.777110 2.411865 23 H 3.988725 2.149444 3.385051 3.860745 3.391964 24 H 6.434297 3.404130 3.859122 3.387929 2.150407 25 H 7.803269 3.892694 3.394259 2.150406 1.083512 26 H 7.382898 3.405393 2.146842 1.083834 2.149185 27 H 5.381253 2.147388 1.083687 2.147027 3.390993 28 H 2.277048 3.459598 4.160455 5.516025 6.195389 29 H 4.800571 3.613547 3.448812 4.553106 5.552931 30 H 4.634581 2.676821 2.747214 3.644913 4.322019 31 O 3.823779 4.961614 5.550982 6.687690 7.253899 32 H 6.248030 6.275371 6.485556 7.295630 7.863036 33 H 6.008887 5.126745 5.301186 5.906981 6.316852 34 H 6.445758 5.471045 5.326046 6.033596 6.788313 21 22 23 24 25 21 C 0.000000 22 C 1.389311 0.000000 23 H 2.145001 1.083672 0.000000 24 H 1.083745 2.144145 2.465094 0.000000 25 H 2.152144 3.394227 4.286699 2.480513 0.000000 26 H 3.388691 3.860863 4.944467 4.287045 2.479626 27 H 3.858962 3.384887 4.281650 4.942690 4.286754 28 H 5.754508 4.476932 4.498028 6.588959 7.265648 29 H 5.660969 4.823553 5.340056 6.638603 6.474064 30 H 4.278711 3.554151 4.077681 5.164098 5.228851 31 O 6.821862 5.720963 5.686773 7.536254 8.224259 32 H 7.698155 6.945477 7.114905 8.372967 8.643272 33 H 6.175623 5.609977 5.868431 6.797221 7.026769 34 H 6.908035 6.308394 6.739938 7.709103 7.518787 26 27 28 29 30 26 H 0.000000 27 H 2.467856 0.000000 28 H 6.214875 3.921947 0.000000 29 H 4.891536 2.880535 2.655930 0.000000 30 H 4.213981 2.761350 3.081592 1.742567 0.000000 31 O 7.322612 5.386362 2.552485 2.990206 3.182450 32 H 7.710543 6.305244 4.794328 3.738526 3.748957 33 H 6.365133 5.344427 4.686200 3.414180 2.653269 34 H 6.272407 5.017568 4.606040 2.630307 2.802242 31 32 33 34 31 O 0.000000 32 H 2.532727 0.000000 33 H 3.014255 1.778577 0.000000 34 H 3.168116 1.789706 1.758433 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.570822 -1.614665 0.285862 2 6 0 -3.110605 -1.943983 0.057784 3 6 0 -2.278598 -0.848324 -0.609902 4 6 0 -0.804129 -1.095473 -0.548622 5 6 0 0.155836 -0.202161 -0.262483 6 6 0 1.575406 -0.637108 -0.140046 7 6 0 1.909757 -1.877923 0.418717 8 6 0 3.233534 -2.292125 0.498172 9 6 0 4.255228 -1.473189 0.027163 10 6 0 3.940108 -0.232552 -0.517492 11 6 0 2.616329 0.183485 -0.593218 12 1 0 2.384769 1.152391 -1.018529 13 1 0 4.727547 0.415177 -0.884995 14 1 0 5.287748 -1.795081 0.092860 15 1 0 3.468292 -3.253249 0.940628 16 1 0 1.125193 -2.513167 0.811382 17 6 0 -0.132717 1.247437 -0.052719 18 6 0 -0.760702 2.015398 -1.038255 19 6 0 -1.029205 3.365251 -0.830973 20 6 0 -0.676147 3.971021 0.369516 21 6 0 -0.044202 3.220135 1.357166 22 6 0 0.232671 1.875480 1.144019 23 1 0 0.733711 1.300187 1.913656 24 1 0 0.236915 3.684359 2.295235 25 1 0 -0.885349 5.021501 0.532987 26 1 0 -1.509524 3.944071 -1.611331 27 1 0 -1.025395 1.552688 -1.981766 28 1 0 -0.514351 -2.125582 -0.720485 29 1 0 -2.629204 -0.817408 -1.653246 30 1 0 -2.556562 0.119310 -0.185657 31 8 0 -2.641113 -3.011664 0.378115 32 1 0 -5.117821 -2.514516 0.561068 33 1 0 -4.651546 -0.883873 1.096725 34 1 0 -5.015985 -1.157718 -0.601591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408864 0.3299920 0.2056460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.3732942304 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.15D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.91D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000018 -0.000036 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) = -732.870075358 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000011691 -0.000011143 0.000005769 2 6 0.000041755 -0.000007331 -0.000005927 3 6 -0.000022644 0.000003664 -0.000021532 4 6 0.000002860 0.000000904 0.000017680 5 6 -0.000009076 0.000008096 0.000004657 6 6 -0.000021861 0.000012168 -0.000014788 7 6 0.000026971 -0.000009536 -0.000026012 8 6 0.000006592 -0.000008581 0.000035901 9 6 -0.000034063 0.000016735 -0.000006658 10 6 0.000023674 -0.000008388 -0.000022888 11 6 0.000005191 0.000001320 0.000023233 12 1 0.000003134 -0.000000887 -0.000001998 13 1 -0.000001246 0.000001075 0.000001492 14 1 0.000005153 -0.000002434 0.000001318 15 1 -0.000001827 0.000000526 -0.000007303 16 1 -0.000005998 0.000002774 0.000005127 17 6 0.000013193 -0.000062355 -0.000030889 18 6 -0.000050167 0.000018543 0.000026016 19 6 0.000047820 0.000033582 0.000004329 20 6 0.000003950 -0.000049465 -0.000027504 21 6 -0.000048893 0.000019037 0.000022653 22 6 0.000038261 0.000027551 0.000008885 23 1 -0.000007598 -0.000001202 0.000001698 24 1 0.000004693 -0.000001137 -0.000002160 25 1 -0.000000260 0.000005603 0.000002868 26 1 -0.000005055 -0.000002922 -0.000000687 27 1 0.000008687 -0.000000405 -0.000002432 28 1 0.000000176 -0.000001639 -0.000003031 29 1 0.000002548 0.000001194 0.000006016 30 1 0.000001768 0.000000034 -0.000000066 31 8 -0.000020016 0.000007678 0.000006946 32 1 0.000000839 0.000000957 0.000000915 33 1 0.000000719 0.000003082 -0.000000470 34 1 0.000002409 0.000002901 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062355 RMS 0.000017811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032319 RMS 0.000008558 Search for a local minimum. Step number 22 out of a maximum of 180 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 16 17 18 19 20 21 22 DE= -8.41D-08 DEPred=-6.83D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.62D-03 DXMaxT set to 1.86D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00083 0.00157 0.00340 0.00444 0.00785 Eigenvalues --- 0.01552 0.01583 0.01744 0.01992 0.02016 Eigenvalues --- 0.02073 0.02094 0.02111 0.02132 0.02175 Eigenvalues --- 0.02180 0.02241 0.02245 0.02257 0.02266 Eigenvalues --- 0.02270 0.02273 0.02289 0.02311 0.02486 Eigenvalues --- 0.02771 0.03204 0.04712 0.06184 0.06882 Eigenvalues --- 0.07354 0.10061 0.13248 0.14096 0.15297 Eigenvalues --- 0.15724 0.15967 0.15989 0.15998 0.16000 Eigenvalues --- 0.16001 0.16009 0.16010 0.16033 0.16047 Eigenvalues --- 0.16173 0.16449 0.20792 0.21787 0.21896 Eigenvalues --- 0.21995 0.22035 0.22071 0.23129 0.23348 Eigenvalues --- 0.23712 0.24292 0.25049 0.25288 0.26081 Eigenvalues --- 0.28109 0.29799 0.31203 0.32002 0.32249 Eigenvalues --- 0.34005 0.34096 0.34234 0.34444 0.35032 Eigenvalues --- 0.35510 0.35514 0.35525 0.35534 0.35606 Eigenvalues --- 0.35615 0.35936 0.36118 0.36392 0.37218 Eigenvalues --- 0.37515 0.39250 0.40979 0.41149 0.41896 Eigenvalues --- 0.42619 0.44927 0.45025 0.46504 0.46788 Eigenvalues --- 0.47380 0.47527 0.47767 0.48827 0.56456 Eigenvalues --- 0.99466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.18252427D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30932 -0.30932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036036 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86136 -0.00001 -0.00002 -0.00002 -0.00004 2.86133 R2 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 R3 2.06843 0.00000 0.00001 0.00001 0.00002 2.06845 R4 2.06538 -0.00000 -0.00000 -0.00001 -0.00001 2.06537 R5 2.88980 -0.00001 0.00002 -0.00005 -0.00003 2.88977 R6 2.28569 0.00002 0.00001 0.00002 0.00003 2.28572 R7 2.82759 0.00001 0.00001 0.00003 0.00004 2.82763 R8 2.08080 -0.00000 0.00000 -0.00001 -0.00000 2.08080 R9 2.06453 0.00000 -0.00001 0.00001 -0.00001 2.06453 R10 2.53633 -0.00000 0.00000 -0.00001 -0.00001 2.53632 R11 2.04809 -0.00000 -0.00000 -0.00000 -0.00001 2.04809 R12 2.81522 -0.00001 0.00001 -0.00002 -0.00001 2.81521 R13 2.82108 0.00000 -0.00002 0.00000 -0.00002 2.82106 R14 2.64806 -0.00002 -0.00001 -0.00004 -0.00005 2.64801 R15 2.64714 0.00001 0.00000 0.00003 0.00003 2.64717 R16 2.62547 0.00002 0.00001 0.00004 0.00005 2.62552 R17 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R18 2.62962 -0.00002 -0.00001 -0.00004 -0.00005 2.62957 R19 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R20 2.62878 0.00002 0.00001 0.00004 0.00006 2.62884 R21 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04756 R22 2.62612 -0.00002 -0.00001 -0.00003 -0.00004 2.62607 R23 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R24 2.04692 0.00000 0.00000 0.00001 0.00001 2.04693 R25 2.64252 -0.00003 -0.00001 -0.00007 -0.00009 2.64243 R26 2.64570 0.00002 0.00002 0.00007 0.00009 2.64579 R27 2.63016 0.00003 0.00001 0.00006 0.00007 2.63023 R28 2.04787 -0.00000 -0.00000 0.00000 0.00000 2.04787 R29 2.62718 -0.00003 -0.00001 -0.00006 -0.00007 2.62711 R30 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 R31 2.63116 0.00003 0.00001 0.00007 0.00008 2.63124 R32 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04754 R33 2.62542 -0.00003 -0.00001 -0.00006 -0.00007 2.62535 R34 2.04798 0.00000 -0.00000 -0.00000 -0.00000 2.04798 R35 2.04784 0.00000 0.00000 0.00001 0.00001 2.04785 A1 1.92083 -0.00000 0.00002 -0.00000 0.00001 1.92084 A2 1.90490 -0.00000 -0.00005 -0.00004 -0.00009 1.90481 A3 1.94058 0.00000 0.00002 0.00006 0.00008 1.94066 A4 1.90456 -0.00000 -0.00001 -0.00004 -0.00005 1.90452 A5 1.92438 0.00000 0.00003 0.00003 0.00006 1.92444 A6 1.86747 -0.00000 -0.00001 -0.00001 -0.00002 1.86745 A7 2.02042 0.00001 0.00001 0.00004 0.00005 2.02047 A8 2.12518 -0.00001 0.00001 -0.00003 -0.00003 2.12515 A9 2.13756 -0.00000 -0.00002 -0.00001 -0.00003 2.13753 A10 1.98222 0.00000 -0.00003 0.00001 -0.00002 1.98220 A11 1.83443 0.00001 -0.00004 0.00006 0.00001 1.83444 A12 1.90352 -0.00000 0.00006 -0.00000 0.00005 1.90357 A13 1.93608 -0.00001 -0.00003 -0.00003 -0.00006 1.93601 A14 1.96179 0.00000 0.00001 -0.00002 -0.00001 1.96179 A15 1.83596 -0.00000 0.00004 -0.00001 0.00003 1.83599 A16 2.21880 0.00001 0.00002 -0.00000 0.00001 2.21882 A17 1.99760 -0.00001 -0.00002 -0.00002 -0.00004 1.99756 A18 2.06596 -0.00000 -0.00000 0.00003 0.00002 2.06598 A19 2.09988 0.00000 -0.00002 0.00001 -0.00001 2.09987 A20 2.13886 0.00002 0.00005 0.00001 0.00006 2.13892 A21 2.04445 -0.00002 -0.00003 -0.00003 -0.00005 2.04439 A22 2.11608 0.00001 0.00001 0.00003 0.00004 2.11611 A23 2.10652 -0.00001 -0.00001 -0.00002 -0.00002 2.10650 A24 2.06055 0.00000 -0.00000 -0.00001 -0.00001 2.06054 A25 2.11079 0.00000 0.00000 0.00001 0.00001 2.11081 A26 2.08407 0.00001 0.00002 0.00005 0.00007 2.08414 A27 2.08813 -0.00001 -0.00003 -0.00006 -0.00009 2.08805 A28 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A29 2.08761 -0.00001 -0.00001 -0.00005 -0.00006 2.08755 A30 2.09560 0.00001 0.00001 0.00004 0.00006 2.09566 A31 2.08411 -0.00000 -0.00001 -0.00001 -0.00002 2.08409 A32 2.09937 0.00001 0.00002 0.00005 0.00007 2.09944 A33 2.09966 -0.00000 -0.00001 -0.00003 -0.00005 2.09961 A34 2.09916 0.00000 0.00000 0.00001 0.00001 2.09917 A35 2.09575 -0.00000 -0.00001 -0.00002 -0.00004 2.09572 A36 2.08827 0.00000 0.00001 0.00002 0.00003 2.08830 A37 2.11162 -0.00000 0.00000 0.00000 0.00001 2.11163 A38 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A39 2.08613 0.00000 -0.00001 0.00000 -0.00001 2.08613 A40 2.11888 0.00003 0.00006 0.00008 0.00014 2.11902 A41 2.10047 -0.00003 -0.00005 -0.00009 -0.00014 2.10033 A42 2.06381 0.00000 -0.00001 0.00001 -0.00000 2.06381 A43 2.11099 -0.00000 0.00000 -0.00000 -0.00000 2.11099 A44 2.08153 0.00001 0.00000 0.00005 0.00005 2.08158 A45 2.09053 -0.00001 -0.00001 -0.00004 -0.00005 2.09048 A46 2.09694 0.00000 0.00001 0.00000 0.00001 2.09695 A47 2.09002 -0.00001 -0.00001 -0.00004 -0.00005 2.08998 A48 2.09621 0.00001 -0.00000 0.00004 0.00004 2.09624 A49 2.08610 -0.00000 -0.00000 0.00000 -0.00000 2.08610 A50 2.09866 0.00001 0.00000 0.00003 0.00004 2.09870 A51 2.09840 -0.00001 0.00000 -0.00004 -0.00003 2.09837 A52 2.09854 -0.00000 -0.00000 -0.00001 -0.00001 2.09853 A53 2.09522 -0.00001 -0.00000 -0.00004 -0.00004 2.09518 A54 2.08942 0.00001 0.00001 0.00004 0.00005 2.08947 A55 2.10982 0.00000 0.00001 -0.00000 0.00001 2.10983 A56 2.08243 -0.00001 -0.00001 -0.00004 -0.00005 2.08238 A57 2.09092 0.00001 0.00000 0.00004 0.00004 2.09097 D1 2.92998 0.00000 -0.00022 -0.00030 -0.00052 2.92946 D2 -0.20344 0.00000 -0.00026 -0.00036 -0.00062 -0.20406 D3 -1.26356 -0.00000 -0.00025 -0.00037 -0.00062 -1.26418 D4 1.88621 -0.00000 -0.00029 -0.00043 -0.00072 1.88549 D5 0.79249 -0.00000 -0.00028 -0.00038 -0.00065 0.79184 D6 -2.34093 -0.00000 -0.00032 -0.00043 -0.00076 -2.34168 D7 2.92542 0.00000 -0.00041 0.00021 -0.00020 2.92522 D8 -1.23842 -0.00000 -0.00050 0.00022 -0.00028 -1.23871 D9 0.72268 0.00000 -0.00045 0.00023 -0.00022 0.72246 D10 -0.22441 0.00000 -0.00037 0.00027 -0.00010 -0.22451 D11 1.89493 -0.00000 -0.00046 0.00028 -0.00018 1.89475 D12 -2.42715 0.00000 -0.00041 0.00029 -0.00012 -2.42726 D13 -2.38530 0.00000 0.00043 0.00001 0.00043 -2.38487 D14 0.71164 0.00000 0.00037 0.00002 0.00039 0.71204 D15 1.83636 -0.00000 0.00053 -0.00005 0.00048 1.83684 D16 -1.34988 -0.00000 0.00047 -0.00004 0.00044 -1.34944 D17 -0.21371 0.00000 0.00049 -0.00000 0.00048 -0.21323 D18 2.88323 0.00000 0.00043 0.00001 0.00044 2.88368 D19 3.05888 -0.00000 -0.00008 0.00002 -0.00006 3.05882 D20 -0.08151 0.00000 -0.00005 0.00006 0.00001 -0.08150 D21 -0.03653 -0.00000 -0.00002 0.00001 -0.00002 -0.03654 D22 3.10627 0.00000 0.00000 0.00005 0.00005 3.10632 D23 -0.63210 0.00000 0.00011 0.00017 0.00028 -0.63182 D24 2.50010 0.00001 0.00012 0.00020 0.00032 2.50042 D25 2.50835 0.00000 0.00008 0.00013 0.00022 2.50856 D26 -0.64263 0.00000 0.00009 0.00016 0.00025 -0.64238 D27 -1.00409 -0.00000 0.00014 -0.00008 0.00006 -1.00403 D28 2.14585 0.00000 0.00015 -0.00006 0.00009 2.14594 D29 2.13867 0.00000 0.00017 -0.00004 0.00012 2.13880 D30 -0.99457 0.00000 0.00018 -0.00003 0.00015 -0.99442 D31 3.11217 0.00000 0.00000 0.00001 0.00002 3.11218 D32 -0.05061 0.00000 0.00001 0.00001 0.00001 -0.05059 D33 -0.02028 -0.00000 -0.00000 -0.00001 -0.00001 -0.02030 D34 3.10013 -0.00000 0.00000 -0.00002 -0.00002 3.10012 D35 -3.10873 -0.00000 -0.00000 -0.00002 -0.00002 -3.10875 D36 0.02152 -0.00000 -0.00000 -0.00005 -0.00005 0.02147 D37 0.02377 0.00000 0.00000 0.00001 0.00001 0.02378 D38 -3.12916 0.00000 0.00000 -0.00002 -0.00002 -3.12918 D39 0.00563 0.00000 0.00000 0.00001 0.00001 0.00564 D40 3.13442 0.00000 -0.00001 0.00001 -0.00000 3.13442 D41 -3.11474 0.00000 -0.00000 0.00002 0.00001 -3.11472 D42 0.01405 0.00000 -0.00002 0.00002 0.00000 0.01406 D43 0.00611 0.00000 -0.00000 -0.00000 -0.00001 0.00610 D44 3.13747 -0.00000 0.00001 -0.00000 0.00000 3.13747 D45 -3.12263 0.00000 0.00001 -0.00000 0.00001 -3.12262 D46 0.00874 -0.00000 0.00002 -0.00000 0.00002 0.00875 D47 -0.00265 -0.00000 0.00000 -0.00000 0.00000 -0.00265 D48 3.13854 -0.00000 -0.00000 -0.00001 -0.00001 3.13853 D49 -3.13401 0.00000 -0.00001 0.00000 -0.00001 -3.13402 D50 0.00718 -0.00000 -0.00001 -0.00001 -0.00002 0.00716 D51 -0.01262 -0.00000 -0.00001 -0.00000 -0.00001 -0.01263 D52 3.14032 -0.00000 -0.00000 0.00002 0.00002 3.14034 D53 3.12937 -0.00000 0.00000 0.00000 0.00000 3.12938 D54 -0.00087 0.00000 0.00000 0.00003 0.00003 -0.00084 D55 3.13787 0.00000 -0.00001 0.00001 -0.00000 3.13786 D56 -0.02167 0.00000 -0.00002 0.00001 -0.00001 -0.02167 D57 -0.01190 -0.00000 -0.00002 -0.00001 -0.00003 -0.01193 D58 3.11175 -0.00000 -0.00003 -0.00000 -0.00003 3.11171 D59 -3.12859 -0.00000 0.00001 -0.00000 0.00001 -3.12858 D60 0.00781 -0.00000 0.00001 -0.00002 -0.00001 0.00780 D61 0.02109 0.00000 0.00002 0.00001 0.00003 0.02113 D62 -3.12569 0.00000 0.00003 -0.00001 0.00002 -3.12568 D63 -0.00252 0.00000 0.00001 0.00000 0.00001 -0.00251 D64 3.13289 0.00000 -0.00001 0.00000 -0.00001 3.13289 D65 -3.12608 0.00000 0.00002 -0.00001 0.00001 -3.12607 D66 0.00934 0.00000 0.00000 -0.00001 -0.00001 0.00933 D67 0.00808 0.00000 0.00001 0.00000 0.00001 0.00809 D68 -3.14047 -0.00000 0.00002 0.00001 0.00002 -3.14045 D69 -3.12731 0.00000 0.00003 0.00000 0.00003 -3.12729 D70 0.00731 -0.00000 0.00003 0.00001 0.00004 0.00736 D71 0.00104 -0.00000 -0.00001 0.00000 -0.00001 0.00103 D72 3.13899 -0.00000 -0.00002 -0.00000 -0.00002 3.13897 D73 -3.13359 0.00000 -0.00002 -0.00000 -0.00002 -3.13361 D74 0.00436 -0.00000 -0.00003 -0.00001 -0.00004 0.00433 D75 -0.01591 -0.00000 -0.00001 -0.00001 -0.00002 -0.01592 D76 3.13090 -0.00000 -0.00001 0.00001 0.00000 3.13090 D77 3.12931 -0.00000 0.00000 -0.00000 -0.00000 3.12931 D78 -0.00706 -0.00000 -0.00000 0.00002 0.00002 -0.00705 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001600 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-2.591269D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,32) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,34) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R6 R(2,31) 1.2095 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4963 -DE/DX = 0.0 ! ! R8 R(3,29) 1.1011 -DE/DX = 0.0 ! ! R9 R(3,30) 1.0925 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3422 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0838 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4897 -DE/DX = 0.0 ! ! R13 R(5,17) 1.4928 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4013 -DE/DX = 0.0 ! ! R15 R(6,11) 1.4008 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3893 -DE/DX = 0.0 ! ! R17 R(7,16) 1.0832 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R19 R(8,15) 1.0838 -DE/DX = 0.0 ! ! R20 R(9,10) 1.3911 -DE/DX = 0.0 ! ! R21 R(9,14) 1.0835 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3897 -DE/DX = 0.0 ! ! R23 R(10,13) 1.0838 -DE/DX = 0.0 ! ! R24 R(11,12) 1.0832 -DE/DX = 0.0 ! ! R25 R(17,18) 1.3984 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3918 -DE/DX = 0.0 ! ! R28 R(18,27) 1.0837 -DE/DX = 0.0 ! ! R29 R(19,20) 1.3902 -DE/DX = 0.0 ! ! R30 R(19,26) 1.0838 -DE/DX = 0.0 ! ! R31 R(20,21) 1.3923 -DE/DX = 0.0 ! ! R32 R(20,25) 1.0835 -DE/DX = 0.0 ! ! R33 R(21,22) 1.3893 -DE/DX = 0.0 ! ! R34 R(21,24) 1.0837 -DE/DX = 0.0 ! ! R35 R(22,23) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,32) 110.0554 -DE/DX = 0.0 ! ! A2 A(2,1,33) 109.1425 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.187 -DE/DX = 0.0 ! ! A4 A(32,1,33) 109.1234 -DE/DX = 0.0 ! ! A5 A(32,1,34) 110.2589 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.9984 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7615 -DE/DX = 0.0 ! ! A8 A(1,2,31) 121.7638 -DE/DX = 0.0 ! ! A9 A(3,2,31) 122.4729 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5726 -DE/DX = 0.0 ! ! A11 A(2,3,29) 105.1051 -DE/DX = 0.0 ! ! A12 A(2,3,30) 109.0634 -DE/DX = 0.0 ! ! A13 A(4,3,29) 110.9289 -DE/DX = 0.0 ! ! A14 A(4,3,30) 112.4024 -DE/DX = 0.0 ! ! A15 A(29,3,30) 105.193 -DE/DX = 0.0 ! ! A16 A(3,4,5) 127.128 -DE/DX = 0.0 ! ! A17 A(3,4,28) 114.4543 -DE/DX = 0.0 ! ! A18 A(5,4,28) 118.3706 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.3143 -DE/DX = 0.0 ! ! A20 A(4,5,17) 122.5475 -DE/DX = 0.0 ! ! A21 A(6,5,17) 117.1382 -DE/DX = 0.0 ! ! A22 A(5,6,7) 121.2422 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.6948 -DE/DX = 0.0 ! ! A24 A(7,6,11) 118.0608 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.9395 -DE/DX = 0.0 ! ! A26 A(6,7,16) 119.4083 -DE/DX = 0.0 ! ! A27 A(8,7,16) 119.6412 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.3157 -DE/DX = 0.0 ! ! A29 A(7,8,15) 119.6112 -DE/DX = 0.0 ! ! A30 A(9,8,15) 120.069 -DE/DX = 0.0 ! ! A31 A(8,9,10) 119.4108 -DE/DX = 0.0 ! ! A32 A(8,9,14) 120.285 -DE/DX = 0.0 ! ! A33 A(10,9,14) 120.3016 -DE/DX = 0.0 ! ! A34 A(9,10,11) 120.2728 -DE/DX = 0.0 ! ! A35 A(9,10,13) 120.0779 -DE/DX = 0.0 ! ! A36 A(11,10,13) 119.6493 -DE/DX = 0.0 ! ! A37 A(6,11,10) 120.9872 -DE/DX = 0.0 ! ! A38 A(6,11,12) 119.4831 -DE/DX = 0.0 ! ! A39 A(10,11,12) 119.5266 -DE/DX = 0.0 ! ! A40 A(5,17,18) 121.4027 -DE/DX = 0.0 ! ! A41 A(5,17,22) 120.3482 -DE/DX = 0.0 ! ! A42 A(18,17,22) 118.2475 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.9508 -DE/DX = 0.0 ! ! A44 A(17,18,27) 119.2628 -DE/DX = 0.0 ! ! A45 A(19,18,27) 119.7784 -DE/DX = 0.0 ! ! A46 A(18,19,20) 120.1457 -DE/DX = 0.0 ! ! A47 A(18,19,26) 119.7496 -DE/DX = 0.0 ! ! A48 A(20,19,26) 120.1038 -DE/DX = 0.0 ! ! A49 A(19,20,21) 119.5247 -DE/DX = 0.0 ! ! A50 A(19,20,25) 120.2445 -DE/DX = 0.0 ! ! A51 A(21,20,25) 120.2296 -DE/DX = 0.0 ! ! A52 A(20,21,22) 120.2374 -DE/DX = 0.0 ! ! A53 A(20,21,24) 120.0473 -DE/DX = 0.0 ! ! A54 A(22,21,24) 119.715 -DE/DX = 0.0 ! ! A55 A(17,22,21) 120.8838 -DE/DX = 0.0 ! ! A56 A(17,22,23) 119.3144 -DE/DX = 0.0 ! ! A57 A(21,22,23) 119.8011 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 167.8755 -DE/DX = 0.0 ! ! D2 D(32,1,2,31) -11.6563 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) -72.3965 -DE/DX = 0.0 ! ! D4 D(33,1,2,31) 108.0717 -DE/DX = 0.0 ! ! D5 D(34,1,2,3) 45.4066 -DE/DX = 0.0 ! ! D6 D(34,1,2,31) -134.1252 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 167.6141 -DE/DX = 0.0 ! ! D8 D(1,2,3,29) -70.9565 -DE/DX = 0.0 ! ! D9 D(1,2,3,30) 41.4066 -DE/DX = 0.0 ! ! D10 D(31,2,3,4) -12.8577 -DE/DX = 0.0 ! ! D11 D(31,2,3,29) 108.5717 -DE/DX = 0.0 ! ! D12 D(31,2,3,30) -139.0652 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -136.6677 -DE/DX = 0.0 ! ! D14 D(2,3,4,28) 40.7742 -DE/DX = 0.0 ! ! D15 D(29,3,4,5) 105.2158 -DE/DX = 0.0 ! ! D16 D(29,3,4,28) -77.3423 -DE/DX = 0.0 ! ! D17 D(30,3,4,5) -12.2447 -DE/DX = 0.0 ! ! D18 D(30,3,4,28) 165.1972 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 175.2607 -DE/DX = 0.0 ! ! D20 D(3,4,5,17) -4.6702 -DE/DX = 0.0 ! ! D21 D(28,4,5,6) -2.0927 -DE/DX = 0.0 ! ! D22 D(28,4,5,17) 177.9764 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -36.2169 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 143.2452 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) 143.7176 -DE/DX = 0.0 ! ! D26 D(17,5,6,11) -36.8203 -DE/DX = 0.0 ! ! D27 D(4,5,17,18) -57.5301 -DE/DX = 0.0 ! ! D28 D(4,5,17,22) 122.9482 -DE/DX = 0.0 ! ! D29 D(6,5,17,18) 122.537 -DE/DX = 0.0 ! ! D30 D(6,5,17,22) -56.9847 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 178.3139 -DE/DX = 0.0 ! ! D32 D(5,6,7,16) -2.8995 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -1.162 -DE/DX = 0.0 ! ! D34 D(11,6,7,16) 177.6246 -DE/DX = 0.0 ! ! D35 D(5,6,11,10) -178.1171 -DE/DX = 0.0 ! ! D36 D(5,6,11,12) 1.2332 -DE/DX = 0.0 ! ! D37 D(7,6,11,10) 1.3618 -DE/DX = 0.0 ! ! D38 D(7,6,11,12) -179.2879 -DE/DX = 0.0 ! ! D39 D(6,7,8,9) 0.3226 -DE/DX = 0.0 ! ! D40 D(6,7,8,15) 179.5891 -DE/DX = 0.0 ! ! D41 D(16,7,8,9) -178.4612 -DE/DX = 0.0 ! ! D42 D(16,7,8,15) 0.8053 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) 0.3498 -DE/DX = 0.0 ! ! D44 D(7,8,9,14) 179.7636 -DE/DX = 0.0 ! ! D45 D(15,8,9,10) -178.9133 -DE/DX = 0.0 ! ! D46 D(15,8,9,14) 0.5005 -DE/DX = 0.0 ! ! D47 D(8,9,10,11) -0.1519 -DE/DX = 0.0 ! ! D48 D(8,9,10,13) 179.8251 -DE/DX = 0.0 ! ! D49 D(14,9,10,11) -179.5656 -DE/DX = 0.0 ! ! D50 D(14,9,10,13) 0.4114 -DE/DX = 0.0 ! ! D51 D(9,10,11,6) -0.723 -DE/DX = 0.0 ! ! D52 D(9,10,11,12) 179.927 -DE/DX = 0.0 ! ! D53 D(13,10,11,6) 179.2999 -DE/DX = 0.0 ! ! D54 D(13,10,11,12) -0.0501 -DE/DX = 0.0 ! ! D55 D(5,17,18,19) 179.7866 -DE/DX = 0.0 ! ! D56 D(5,17,18,27) -1.2416 -DE/DX = 0.0 ! ! D57 D(22,17,18,19) -0.6819 -DE/DX = 0.0 ! ! D58 D(22,17,18,27) 178.2899 -DE/DX = 0.0 ! ! D59 D(5,17,22,21) -179.2549 -DE/DX = 0.0 ! ! D60 D(5,17,22,23) 0.4475 -DE/DX = 0.0 ! ! D61 D(18,17,22,21) 1.2085 -DE/DX = 0.0 ! ! D62 D(18,17,22,23) -179.0891 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) -0.1446 -DE/DX = 0.0 ! ! D64 D(17,18,19,26) 179.5016 -DE/DX = 0.0 ! ! D65 D(27,18,19,20) -179.1112 -DE/DX = 0.0 ! ! D66 D(27,18,19,26) 0.535 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) 0.4632 -DE/DX = 0.0 ! ! D68 D(18,19,20,25) -179.9359 -DE/DX = 0.0 ! ! D69 D(26,19,20,21) -179.1818 -DE/DX = 0.0 ! ! D70 D(26,19,20,25) 0.4191 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0594 -DE/DX = 0.0 ! ! D72 D(19,20,21,24) 179.8509 -DE/DX = 0.0 ! ! D73 D(25,20,21,22) -179.5415 -DE/DX = 0.0 ! ! D74 D(25,20,21,24) 0.2499 -DE/DX = 0.0 ! ! D75 D(20,21,22,17) -0.9115 -DE/DX = 0.0 ! ! D76 D(20,21,22,23) 179.3875 -DE/DX = 0.0 ! ! D77 D(24,21,22,17) 179.2963 -DE/DX = 0.0 ! ! D78 D(24,21,22,23) -0.4047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503066 0.627216 -0.031064 2 6 0 0.172786 0.296767 1.409222 3 6 0 1.265527 -0.433474 2.190997 4 6 0 1.018683 -0.476685 3.666157 5 6 0 1.913262 -0.263815 4.643822 6 6 0 1.478888 -0.241280 6.068659 7 6 0 0.240542 0.297566 6.442519 8 6 0 -0.173277 0.283987 7.768728 9 6 0 0.643610 -0.262435 8.753859 10 6 0 1.881841 -0.788584 8.400190 11 6 0 2.297512 -0.771293 7.074244 12 1 0 3.264539 -1.183191 6.812544 13 1 0 2.527971 -1.214270 9.159123 14 1 0 0.322033 -0.269318 9.788541 15 1 0 -1.132448 0.712724 8.034840 16 1 0 -0.392992 0.748090 5.688248 17 6 0 3.363760 -0.040296 4.370516 18 6 0 4.127379 -0.981759 3.673422 19 6 0 5.478122 -0.761713 3.419972 20 6 0 6.089155 0.407804 3.857747 21 6 0 5.342619 1.351020 4.558937 22 6 0 3.997050 1.124501 4.820315 23 1 0 3.425147 1.858855 5.375290 24 1 0 5.810957 2.264552 4.906243 25 1 0 7.140337 0.581221 3.660414 26 1 0 6.053504 -1.508257 2.884898 27 1 0 3.660532 -1.901902 3.342108 28 1 0 -0.012163 -0.664322 3.943253 29 1 0 1.291861 -1.449208 1.766687 30 1 0 2.235005 0.005326 1.943749 31 8 0 -0.893470 0.587377 1.900772 32 1 0 -0.395581 0.944754 -0.556686 33 1 0 1.237404 1.438574 -0.053857 34 1 0 0.956110 -0.228129 -0.538687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514168 0.000000 3 C 2.577589 1.529219 0.000000 4 C 3.892801 2.531309 1.496294 0.000000 5 C 4.963582 3.715662 2.542576 1.342168 0.000000 6 C 6.238039 4.868855 3.888280 2.457482 1.489748 7 C 6.487285 5.033753 4.434011 2.985490 2.519613 8 C 7.836581 6.368928 5.804825 4.339410 3.797206 9 C 8.830974 7.380927 6.594482 5.106006 4.301677 10 C 8.659766 7.278220 6.249802 4.822177 3.792976 11 C 7.460648 6.143915 5.002521 3.652021 2.512396 12 H 7.598571 6.398837 5.090857 3.929730 2.715614 13 H 9.589100 8.239605 7.124478 5.744097 4.655016 14 H 9.862109 8.399746 7.657664 6.165380 5.385182 15 H 8.230494 6.765757 6.419856 5.012729 4.661435 16 H 5.790342 4.339800 4.046918 2.753498 2.726460 17 C 5.291791 4.366371 3.050815 2.487156 1.492850 18 C 5.426570 4.732868 3.269311 3.149467 2.521792 19 C 6.212080 5.771489 4.400462 4.475315 3.801833 20 C 6.809947 6.403985 5.172348 5.150603 4.301984 21 C 6.709193 6.144862 5.041254 4.778492 3.791489 22 C 5.999258 5.190925 4.099002 3.573031 2.510128 23 H 6.267707 5.361685 4.478666 3.763901 2.706764 24 H 7.431795 6.920283 5.942461 5.658453 4.653336 25 H 7.594899 7.327725 6.140210 6.212395 5.385489 26 H 6.623476 6.326025 4.955944 5.198455 4.667339 27 H 5.267287 4.553523 3.036015 3.019208 2.725938 28 H 4.210549 2.716470 2.180868 1.083805 2.087694 29 H 2.857559 2.104410 1.101112 2.151374 3.173200 30 H 2.699304 2.150211 1.092503 2.162976 2.732462 31 O 2.384092 1.209536 2.405751 2.811608 4.015793 32 H 1.088428 2.146560 3.494074 4.674722 5.816930 33 H 1.094565 2.139564 2.923136 4.189816 5.042132 34 H 1.092952 2.164131 2.754828 4.212649 5.270276 6 7 8 9 10 6 C 0.000000 7 C 1.401295 0.000000 8 C 2.428125 1.389339 0.000000 9 C 2.812195 2.412128 1.391533 0.000000 10 C 2.428569 2.775978 2.402636 1.391089 0.000000 11 C 1.400807 2.402636 2.775017 2.411521 1.389681 12 H 2.151536 3.387346 3.858170 3.389065 2.142005 13 H 3.405620 3.859781 3.387434 2.149661 1.083823 14 H 3.895719 3.394682 2.152005 1.083525 2.151780 15 H 3.405153 2.143116 1.083808 2.149954 3.387231 16 H 2.151163 1.083172 2.142910 3.390232 3.858867 17 C 2.544960 3.763221 4.915651 5.163550 4.358243 18 C 3.646912 4.940857 6.072008 6.202009 5.236611 19 C 4.824962 6.139226 7.207182 7.216103 6.143007 20 C 5.154027 6.395269 7.384386 7.353577 6.306078 21 C 4.443320 5.539750 6.470427 6.502407 5.595544 22 C 3.124877 4.174532 5.176024 5.351815 4.577063 23 H 2.946057 3.703823 4.599718 4.863286 4.305897 24 H 5.137823 6.103990 6.922970 6.920353 6.080071 25 H 6.207105 7.444980 8.393780 8.298337 7.210660 26 H 5.715652 7.050404 8.113984 8.078597 6.952636 27 H 3.866693 5.113368 6.250693 6.409112 5.476076 28 H 2.630504 2.689873 3.944554 4.871703 4.844273 29 H 4.472251 5.100970 6.416782 7.116827 6.692373 30 H 4.200882 4.929728 6.309347 6.998703 6.514649 31 O 4.866830 4.690143 5.919766 7.074574 7.199864 32 H 6.986809 7.057788 8.354552 9.445817 9.403017 33 H 6.353379 6.670722 8.032181 8.990099 8.766209 34 H 6.628008 7.037445 8.399460 9.297862 9.004144 11 12 13 14 15 11 C 0.000000 12 H 1.083184 0.000000 13 H 2.143842 2.459660 0.000000 14 H 3.394393 4.283697 2.480980 0.000000 15 H 3.858713 4.941861 4.286721 2.481005 0.000000 16 H 3.386491 4.286189 4.942656 4.284715 2.460597 17 C 2.996896 2.698065 5.000751 6.217680 5.848947 18 C 3.867596 3.261772 5.718835 7.237604 7.039816 19 C 4.844593 4.072732 6.468852 8.208921 8.195767 20 C 5.110057 4.386405 6.589214 8.300151 8.348211 21 C 4.483711 3.977360 5.971990 7.428361 7.376708 22 C 3.400391 3.135442 5.143277 6.334963 6.067493 23 H 3.328015 3.368314 4.956452 5.799589 5.399860 24 H 5.124537 4.690966 6.400562 7.770819 7.772204 25 H 6.077540 5.298197 7.398210 9.206880 9.359052 26 H 5.674612 4.828085 7.202896 9.057871 9.115512 27 H 4.130973 3.566130 5.966003 7.440928 7.199351 28 H 3.892191 4.386210 5.827523 5.868144 4.460087 29 H 5.444360 5.424287 7.498751 8.165957 7.059813 30 H 5.189319 5.116413 7.323583 8.079336 6.995823 31 O 6.228416 6.674538 8.224101 8.026723 6.140001 32 H 8.272162 8.498834 10.373306 10.440913 8.626188 33 H 7.537716 7.624329 9.673786 10.031331 8.459910 34 H 7.749265 7.764122 9.873739 10.346758 8.874269 16 17 18 19 20 16 H 0.000000 17 C 4.058467 0.000000 18 C 5.242676 1.398359 0.000000 19 C 6.472600 2.427860 1.391820 0.000000 20 C 6.744239 2.809182 2.411105 1.390244 0.000000 21 C 5.876743 2.426344 2.775393 2.404005 1.392350 22 C 4.490820 1.400045 2.401808 2.777110 2.411865 23 H 3.988725 2.149444 3.385051 3.860745 3.391964 24 H 6.434297 3.404130 3.859122 3.387929 2.150407 25 H 7.803269 3.892694 3.394259 2.150406 1.083512 26 H 7.382898 3.405393 2.146842 1.083834 2.149185 27 H 5.381253 2.147388 1.083687 2.147027 3.390993 28 H 2.277048 3.459598 4.160455 5.516025 6.195389 29 H 4.800571 3.613547 3.448812 4.553106 5.552931 30 H 4.634581 2.676821 2.747214 3.644913 4.322019 31 O 3.823779 4.961614 5.550982 6.687690 7.253899 32 H 6.248030 6.275371 6.485556 7.295630 7.863036 33 H 6.008887 5.126745 5.301186 5.906981 6.316852 34 H 6.445758 5.471045 5.326046 6.033596 6.788313 21 22 23 24 25 21 C 0.000000 22 C 1.389311 0.000000 23 H 2.145001 1.083672 0.000000 24 H 1.083745 2.144145 2.465094 0.000000 25 H 2.152144 3.394227 4.286699 2.480513 0.000000 26 H 3.388691 3.860863 4.944467 4.287045 2.479626 27 H 3.858962 3.384887 4.281650 4.942690 4.286754 28 H 5.754508 4.476932 4.498028 6.588959 7.265648 29 H 5.660969 4.823553 5.340056 6.638603 6.474064 30 H 4.278711 3.554151 4.077681 5.164098 5.228851 31 O 6.821862 5.720963 5.686773 7.536254 8.224259 32 H 7.698155 6.945477 7.114905 8.372967 8.643272 33 H 6.175623 5.609977 5.868431 6.797221 7.026769 34 H 6.908035 6.308394 6.739938 7.709103 7.518787 26 27 28 29 30 26 H 0.000000 27 H 2.467856 0.000000 28 H 6.214875 3.921947 0.000000 29 H 4.891536 2.880535 2.655930 0.000000 30 H 4.213981 2.761350 3.081592 1.742567 0.000000 31 O 7.322612 5.386362 2.552485 2.990206 3.182450 32 H 7.710543 6.305244 4.794328 3.738526 3.748957 33 H 6.365133 5.344427 4.686200 3.414180 2.653269 34 H 6.272407 5.017568 4.606040 2.630307 2.802242 31 32 33 34 31 O 0.000000 32 H 2.532727 0.000000 33 H 3.014255 1.778577 0.000000 34 H 3.168116 1.789706 1.758433 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.570822 -1.614665 0.285862 2 6 0 -3.110605 -1.943983 0.057784 3 6 0 -2.278598 -0.848324 -0.609902 4 6 0 -0.804129 -1.095473 -0.548622 5 6 0 0.155836 -0.202161 -0.262483 6 6 0 1.575406 -0.637108 -0.140046 7 6 0 1.909757 -1.877923 0.418717 8 6 0 3.233534 -2.292125 0.498172 9 6 0 4.255228 -1.473189 0.027163 10 6 0 3.940108 -0.232552 -0.517492 11 6 0 2.616329 0.183485 -0.593218 12 1 0 2.384769 1.152391 -1.018529 13 1 0 4.727547 0.415177 -0.884995 14 1 0 5.287748 -1.795081 0.092860 15 1 0 3.468292 -3.253249 0.940628 16 1 0 1.125193 -2.513167 0.811382 17 6 0 -0.132717 1.247437 -0.052719 18 6 0 -0.760702 2.015398 -1.038255 19 6 0 -1.029205 3.365251 -0.830973 20 6 0 -0.676147 3.971021 0.369516 21 6 0 -0.044202 3.220135 1.357166 22 6 0 0.232671 1.875480 1.144019 23 1 0 0.733711 1.300187 1.913656 24 1 0 0.236915 3.684359 2.295235 25 1 0 -0.885349 5.021501 0.532987 26 1 0 -1.509524 3.944071 -1.611331 27 1 0 -1.025395 1.552688 -1.981766 28 1 0 -0.514351 -2.125582 -0.720485 29 1 0 -2.629204 -0.817408 -1.653246 30 1 0 -2.556562 0.119310 -0.185657 31 8 0 -2.641113 -3.011664 0.378115 32 1 0 -5.117821 -2.514516 0.561068 33 1 0 -4.651546 -0.883873 1.096725 34 1 0 -5.015985 -1.157718 -0.601591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408864 0.3299920 0.2056460 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11920 -10.26870 -10.19025 -10.18891 -10.18832 Alpha occ. eigenvalues -- -10.18513 -10.18168 -10.18097 -10.18080 -10.18033 Alpha occ. eigenvalues -- -10.18000 -10.17937 -10.17589 -10.17399 -10.17364 Alpha occ. eigenvalues -- -10.17310 -10.17266 -10.17212 -1.05442 -0.87724 Alpha occ. eigenvalues -- -0.86013 -0.82131 -0.78349 -0.75685 -0.75365 Alpha occ. eigenvalues -- -0.74848 -0.74407 -0.69665 -0.62889 -0.61673 Alpha occ. eigenvalues -- -0.60597 -0.60215 -0.55866 -0.54123 -0.52334 Alpha occ. eigenvalues -- -0.51000 -0.48368 -0.47600 -0.47274 -0.46430 Alpha occ. eigenvalues -- -0.45841 -0.45077 -0.44610 -0.43450 -0.43067 Alpha occ. eigenvalues -- -0.42347 -0.42163 -0.41195 -0.39586 -0.38216 Alpha occ. eigenvalues -- -0.37650 -0.37123 -0.36397 -0.35937 -0.35474 Alpha occ. eigenvalues -- -0.34541 -0.33533 -0.29394 -0.26760 -0.26527 Alpha occ. eigenvalues -- -0.25952 -0.25640 -0.22662 Alpha virt. eigenvalues -- -0.04219 -0.02906 -0.02569 -0.02194 -0.01027 Alpha virt. eigenvalues -- -0.00673 0.00642 0.01009 0.01896 0.02497 Alpha virt. eigenvalues -- 0.02831 0.03311 0.03591 0.03876 0.03972 Alpha virt. eigenvalues -- 0.04760 0.05064 0.05443 0.05686 0.06151 Alpha virt. eigenvalues -- 0.06887 0.07268 0.07307 0.07654 0.08680 Alpha virt. eigenvalues -- 0.09081 0.09754 0.09866 0.10158 0.10399 Alpha virt. eigenvalues -- 0.10820 0.11382 0.11939 0.12487 0.12576 Alpha virt. eigenvalues -- 0.12945 0.13056 0.13443 0.14194 0.14470 Alpha virt. eigenvalues -- 0.14635 0.15118 0.15623 0.15802 0.15968 Alpha virt. eigenvalues -- 0.16150 0.16606 0.17047 0.17575 0.18293 Alpha virt. eigenvalues -- 0.18532 0.18888 0.19144 0.19210 0.19736 Alpha virt. eigenvalues -- 0.19844 0.20006 0.20157 0.20651 0.20884 Alpha virt. eigenvalues -- 0.21124 0.21612 0.21893 0.22014 0.22362 Alpha virt. eigenvalues -- 0.22631 0.22681 0.23242 0.23421 0.23861 Alpha virt. eigenvalues -- 0.24131 0.24340 0.24875 0.25150 0.25405 Alpha virt. eigenvalues -- 0.25745 0.25906 0.26103 0.26476 0.26944 Alpha virt. eigenvalues -- 0.27802 0.27818 0.28045 0.28399 0.28625 Alpha virt. eigenvalues -- 0.29435 0.29544 0.30365 0.30668 0.30858 Alpha virt. eigenvalues -- 0.31403 0.31716 0.31900 0.32414 0.32732 Alpha virt. eigenvalues -- 0.33310 0.33627 0.34261 0.34415 0.35038 Alpha virt. eigenvalues -- 0.35929 0.36198 0.37274 0.38602 0.39362 Alpha virt. eigenvalues -- 0.39934 0.41839 0.42946 0.43679 0.44786 Alpha virt. eigenvalues -- 0.45308 0.46222 0.47040 0.48556 0.49378 Alpha virt. eigenvalues -- 0.49983 0.50383 0.50774 0.51102 0.51337 Alpha virt. eigenvalues -- 0.51867 0.52300 0.52908 0.53464 0.53565 Alpha virt. eigenvalues -- 0.54592 0.55081 0.55239 0.55714 0.56193 Alpha virt. eigenvalues -- 0.56527 0.57599 0.58430 0.58544 0.59352 Alpha virt. eigenvalues -- 0.60054 0.61014 0.61318 0.61809 0.62046 Alpha virt. eigenvalues -- 0.62667 0.62892 0.63690 0.63871 0.64150 Alpha virt. eigenvalues -- 0.64458 0.64605 0.65054 0.65577 0.65690 Alpha virt. eigenvalues -- 0.65931 0.66407 0.66976 0.67857 0.68474 Alpha virt. eigenvalues -- 0.68757 0.69123 0.69951 0.70485 0.70609 Alpha virt. eigenvalues -- 0.71464 0.71615 0.72227 0.72417 0.73241 Alpha virt. eigenvalues -- 0.74042 0.74331 0.75009 0.75847 0.76166 Alpha virt. eigenvalues -- 0.76629 0.77419 0.77521 0.77713 0.78253 Alpha virt. eigenvalues -- 0.78665 0.79468 0.80164 0.80337 0.80960 Alpha virt. eigenvalues -- 0.81100 0.81623 0.81907 0.82150 0.82794 Alpha virt. eigenvalues -- 0.83065 0.83401 0.84421 0.84679 0.85958 Alpha virt. eigenvalues -- 0.86103 0.86974 0.87136 0.88825 0.88969 Alpha virt. eigenvalues -- 0.90157 0.90667 0.91229 0.93834 0.94825 Alpha virt. eigenvalues -- 0.95269 0.95407 0.96451 0.98487 0.99034 Alpha virt. eigenvalues -- 1.00452 1.01964 1.02481 1.03460 1.04645 Alpha virt. eigenvalues -- 1.04985 1.07403 1.08006 1.08420 1.09024 Alpha virt. eigenvalues -- 1.10677 1.11015 1.12109 1.13230 1.15638 Alpha virt. eigenvalues -- 1.15931 1.16692 1.18076 1.19048 1.19605 Alpha virt. eigenvalues -- 1.20660 1.21223 1.21967 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0.000000 0.000000 26 H -0.005808 0.590622 -0.006262 -0.000002 0.000036 -0.000006 27 H -0.000447 -0.006262 0.573837 -0.000440 -0.000839 -0.001269 28 H 0.000000 -0.000002 -0.000440 0.549413 -0.000510 0.007219 29 H 0.000000 0.000036 -0.000839 -0.000510 0.585220 -0.039922 30 H 0.000000 -0.000006 -0.001269 0.007219 -0.039922 0.545087 31 O -0.000000 0.000000 -0.000024 -0.004732 -0.003098 -0.000660 32 H 0.000000 -0.000000 0.000001 0.000017 -0.000405 0.000337 33 H -0.000000 0.000000 0.000001 -0.000017 0.000376 -0.000196 34 H -0.000000 0.000000 -0.000006 0.000030 0.002214 -0.000391 31 32 33 34 1 C -0.044186 0.454796 0.374783 0.367827 2 C 0.433332 -0.076279 -0.002633 -0.034160 3 C -0.013246 -0.001618 -0.005610 0.016470 4 C 0.068779 0.006905 0.003878 -0.008623 5 C -0.151192 -0.004072 -0.008018 0.017668 6 C 0.021648 -0.000177 -0.000772 0.000649 7 C -0.022288 0.000020 0.000287 -0.000056 8 C 0.002154 0.000020 0.000023 -0.000001 9 C 0.000460 -0.000001 -0.000001 -0.000000 10 C -0.001262 0.000001 0.000002 0.000007 11 C 0.001141 0.000004 -0.000103 0.000120 12 H -0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 15 H -0.000007 0.000000 0.000000 -0.000000 16 H 0.001092 0.000000 -0.000001 0.000000 17 C -0.003267 0.000657 0.000247 -0.001120 18 C 0.000314 -0.000139 0.000378 0.000984 19 C 0.001054 -0.000007 0.000154 -0.000476 20 C -0.000297 -0.000017 -0.000017 0.000082 21 C 0.000615 0.000020 0.000218 -0.000186 22 C -0.001758 -0.000110 -0.000786 -0.000048 23 H 0.000027 -0.000000 -0.000001 0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 0.000000 27 H -0.000024 0.000001 0.000001 -0.000006 28 H -0.004732 0.000017 -0.000017 0.000030 29 H -0.003098 -0.000405 0.000376 0.002214 30 H -0.000660 0.000337 -0.000196 -0.000391 31 O 8.122505 0.004989 0.000146 0.004200 32 H 0.004989 0.515743 -0.022220 -0.024736 33 H 0.000146 -0.022220 0.540384 -0.027755 34 H 0.004200 -0.024736 -0.027755 0.556757 Mulliken charges: 1 1 C -0.588715 2 C 0.488062 3 C -0.517047 4 C 0.036136 5 C 0.590010 6 C 0.996043 7 C -0.372059 8 C -0.150704 9 C -0.150693 10 C -0.250239 11 C -0.598308 12 H 0.103439 13 H 0.082644 14 H 0.083406 15 H 0.084224 16 H 0.109434 17 C 0.623774 18 C -0.319315 19 C -0.232391 20 C -0.069688 21 C -0.246030 22 C -0.580246 23 H 0.099929 24 H 0.085813 25 H 0.084928 26 H 0.084973 27 H 0.092185 28 H 0.126633 29 H 0.145331 30 H 0.150837 31 O -0.416438 32 H 0.146270 33 H 0.147251 34 H 0.130549 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.164645 2 C 0.488062 3 C -0.220878 4 C 0.162768 5 C 0.590010 6 C 0.996043 7 C -0.262626 8 C -0.066480 9 C -0.067287 10 C -0.167594 11 C -0.494870 17 C 0.623774 18 C -0.227130 19 C -0.147418 20 C 0.015240 21 C -0.160217 22 C -0.480316 31 O -0.416438 Electronic spatial extent (au): = 5310.1860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2314 Y= 2.6114 Z= -0.6269 Tot= 2.9545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.9627 YY= -110.9568 ZZ= -105.3309 XY= -5.8035 XZ= 4.1177 YZ= 0.8956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7874 YY= -7.2067 ZZ= -1.5808 XY= -5.8035 XZ= 4.1177 YZ= 0.8956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2008 YYY= 46.3176 ZZZ= 3.1176 XYY= 19.0489 XXY= -13.6147 XXZ= -9.0725 XZZ= -16.4196 YZZ= 5.8254 YYZ= 2.7691 XYZ= -8.2401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3648.5970 YYYY= -2879.4124 ZZZZ= -441.6641 XXXY= 50.3325 XXXZ= -15.2449 YYYX= -142.1901 YYYZ= 22.1139 ZZZX= 16.1491 ZZZY= 4.0949 XXYY= -1187.8538 XXZZ= -763.1785 YYZZ= -538.1757 XXYZ= -26.0184 YYXZ= 55.5976 ZZXY= 22.4160 N-N= 1.179373294230D+03 E-N=-4.061607705052D+03 KE= 7.297131682766D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C17H16O1\ESSELMAN\15-Ap r-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C17H16O 5,5-diphenylpent-4- en-2-one\\0,1\C,0.503066466,0.6272156039,-0.0310641536\C,0.1727856106, 0.2967674618,1.4092217754\C,1.2655274406,-0.4334740912,2.1909968618\C, 1.0186827953,-0.476684947,3.666156853\C,1.9132618105,-0.2638150102,4.6 43821742\C,1.478888275,-0.2412802805,6.0686587723\C,0.2405424285,0.297 5662574,6.442518702\C,-0.1732767068,0.2839870982,7.7687281812\C,0.6436 10105,-0.2624351277,8.7538591088\C,1.8818405254,-0.7885836146,8.400189 6339\C,2.2975115905,-0.771292915,7.0742442209\H,3.2645385807,-1.183191 0489,6.8125444524\H,2.5279706296,-1.2142700137,9.1591225088\H,0.322032 9118,-0.2693179028,9.7885414482\H,-1.1324475191,0.7127235074,8.0348401 527\H,-0.3929920323,0.7480897224,5.688248045\C,3.3637595287,-0.0402955 136,4.3705163533\C,4.1273786129,-0.9817594088,3.6734220876\C,5.4781215 342,-0.7617130213,3.4199715658\C,6.089154742,0.4078041648,3.8577471086 \C,5.3426193856,1.3510196003,4.5589369849\C,3.9970498843,1.12450131,4. 820315201\H,3.4251468392,1.8588549072,5.3752896555\H,5.810957352,2.264 5519812,4.9062430872\H,7.1403371933,0.5812205449,3.6604140902\H,6.0535 044347,-1.5082569252,2.8848980212\H,3.6605318507,-1.9019022091,3.34210 81126\H,-0.0121633007,-0.6643218134,3.9432527401\H,1.2918613584,-1.449 2077838,1.7666873253\H,2.2350049558,0.005325645,1.9437485357\O,-0.8934 702366,0.5873771061,1.9007718903\H,-0.395581442,0.9447539447,-0.556685 5453\H,1.2374041865,1.4385737081,-0.0538567537\H,0.9561098447,-0.22812 92576,-0.5386870371\\Version=ES64L-G16RevC.01\State=1-A\HF=-732.870075 4\RMSD=3.598e-09\RMSF=1.781e-05\Dipole=1.0263209,-0.2158585,-0.5012201 \Quadrupole=-5.3522556,-1.5810444,6.9333,0.9899825,-4.2410764,2.498643 8\PG=C01 [X(C17H16O1)]\\@ The archive entry for this job was punched. "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 17 hours 20 minutes 44.1 seconds. Elapsed time: 0 days 1 hours 5 minutes 24.4 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 15 22:37:16 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-1704971/379818/Gau-2669022.chk" ----------------------------------- C17H16O 5,5-diphenylpent-4-en-2-one ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.503066466,0.6272156039,-0.0310641536 C,0,0.1727856106,0.2967674618,1.4092217754 C,0,1.2655274406,-0.4334740912,2.1909968618 C,0,1.0186827953,-0.476684947,3.666156853 C,0,1.9132618105,-0.2638150102,4.643821742 C,0,1.478888275,-0.2412802805,6.0686587723 C,0,0.2405424285,0.2975662574,6.442518702 C,0,-0.1732767068,0.2839870982,7.7687281812 C,0,0.643610105,-0.2624351277,8.7538591088 C,0,1.8818405254,-0.7885836146,8.4001896339 C,0,2.2975115905,-0.771292915,7.0742442209 H,0,3.2645385807,-1.1831910489,6.8125444524 H,0,2.5279706296,-1.2142700137,9.1591225088 H,0,0.3220329118,-0.2693179028,9.7885414482 H,0,-1.1324475191,0.7127235074,8.0348401527 H,0,-0.3929920323,0.7480897224,5.688248045 C,0,3.3637595287,-0.0402955136,4.3705163533 C,0,4.1273786129,-0.9817594088,3.6734220876 C,0,5.4781215342,-0.7617130213,3.4199715658 C,0,6.089154742,0.4078041648,3.8577471086 C,0,5.3426193856,1.3510196003,4.5589369849 C,0,3.9970498843,1.12450131,4.820315201 H,0,3.4251468392,1.8588549072,5.3752896555 H,0,5.810957352,2.2645519812,4.9062430872 H,0,7.1403371933,0.5812205449,3.6604140902 H,0,6.0535044347,-1.5082569252,2.8848980212 H,0,3.6605318507,-1.9019022091,3.3421081126 H,0,-0.0121633007,-0.6643218134,3.9432527401 H,0,1.2918613584,-1.4492077838,1.7666873253 H,0,2.2350049558,0.005325645,1.9437485357 O,0,-0.8934702366,0.5873771061,1.9007718903 H,0,-0.395581442,0.9447539447,-0.5566855453 H,0,1.2374041865,1.4385737081,-0.0538567537 H,0,0.9561098447,-0.2281292576,-0.5386870371 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 calculate D2E/DX2 analytically ! ! R2 R(1,32) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,33) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,34) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5292 calculate D2E/DX2 analytically ! ! R6 R(2,31) 1.2095 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4963 calculate D2E/DX2 analytically ! ! R8 R(3,29) 1.1011 calculate D2E/DX2 analytically ! ! R9 R(3,30) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3422 calculate D2E/DX2 analytically ! ! R11 R(4,28) 1.0838 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4897 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.4928 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.4013 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.4008 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(7,16) 1.0832 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.3915 calculate D2E/DX2 analytically ! ! R19 R(8,15) 1.0838 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.3911 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.0835 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.3897 calculate D2E/DX2 analytically ! ! R23 R(10,13) 1.0838 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.0832 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.3984 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.3918 calculate D2E/DX2 analytically ! ! R28 R(18,27) 1.0837 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.3902 calculate D2E/DX2 analytically ! ! R30 R(19,26) 1.0838 calculate D2E/DX2 analytically ! ! R31 R(20,21) 1.3923 calculate D2E/DX2 analytically ! ! R32 R(20,25) 1.0835 calculate D2E/DX2 analytically ! ! R33 R(21,22) 1.3893 calculate D2E/DX2 analytically ! ! R34 R(21,24) 1.0837 calculate D2E/DX2 analytically ! ! R35 R(22,23) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,32) 110.0554 calculate D2E/DX2 analytically ! ! A2 A(2,1,33) 109.1425 calculate D2E/DX2 analytically ! ! A3 A(2,1,34) 111.187 calculate D2E/DX2 analytically ! ! A4 A(32,1,33) 109.1234 calculate D2E/DX2 analytically ! ! A5 A(32,1,34) 110.2589 calculate D2E/DX2 analytically ! ! A6 A(33,1,34) 106.9984 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.7615 calculate D2E/DX2 analytically ! ! A8 A(1,2,31) 121.7638 calculate D2E/DX2 analytically ! ! A9 A(3,2,31) 122.4729 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5726 calculate D2E/DX2 analytically ! ! A11 A(2,3,29) 105.1051 calculate D2E/DX2 analytically ! ! A12 A(2,3,30) 109.0634 calculate D2E/DX2 analytically ! ! A13 A(4,3,29) 110.9289 calculate D2E/DX2 analytically ! ! A14 A(4,3,30) 112.4024 calculate D2E/DX2 analytically ! ! A15 A(29,3,30) 105.193 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 127.128 calculate D2E/DX2 analytically ! ! A17 A(3,4,28) 114.4543 calculate D2E/DX2 analytically ! ! A18 A(5,4,28) 118.3706 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.3143 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 122.5475 calculate D2E/DX2 analytically ! ! A21 A(6,5,17) 117.1382 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 121.2422 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 120.6948 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 118.0608 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.9395 calculate D2E/DX2 analytically ! ! A26 A(6,7,16) 119.4083 calculate D2E/DX2 analytically ! ! A27 A(8,7,16) 119.6412 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 120.3157 calculate D2E/DX2 analytically ! ! A29 A(7,8,15) 119.6112 calculate D2E/DX2 analytically ! ! A30 A(9,8,15) 120.069 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 119.4108 calculate D2E/DX2 analytically ! ! A32 A(8,9,14) 120.285 calculate D2E/DX2 analytically ! ! A33 A(10,9,14) 120.3016 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 120.2728 calculate D2E/DX2 analytically ! ! A35 A(9,10,13) 120.0779 calculate D2E/DX2 analytically ! ! A36 A(11,10,13) 119.6493 calculate D2E/DX2 analytically ! ! A37 A(6,11,10) 120.9872 calculate D2E/DX2 analytically ! ! A38 A(6,11,12) 119.4831 calculate D2E/DX2 analytically ! ! A39 A(10,11,12) 119.5266 calculate D2E/DX2 analytically ! ! A40 A(5,17,18) 121.4027 calculate D2E/DX2 analytically ! ! A41 A(5,17,22) 120.3482 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 118.2475 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 120.9508 calculate D2E/DX2 analytically ! ! A44 A(17,18,27) 119.2628 calculate D2E/DX2 analytically ! ! A45 A(19,18,27) 119.7784 calculate D2E/DX2 analytically ! ! A46 A(18,19,20) 120.1457 calculate D2E/DX2 analytically ! ! A47 A(18,19,26) 119.7496 calculate D2E/DX2 analytically ! ! A48 A(20,19,26) 120.1038 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 119.5247 calculate D2E/DX2 analytically ! ! A50 A(19,20,25) 120.2445 calculate D2E/DX2 analytically ! ! A51 A(21,20,25) 120.2296 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 120.2374 calculate D2E/DX2 analytically ! ! A53 A(20,21,24) 120.0473 calculate D2E/DX2 analytically ! ! A54 A(22,21,24) 119.715 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 120.8838 calculate D2E/DX2 analytically ! ! A56 A(17,22,23) 119.3144 calculate D2E/DX2 analytically ! ! A57 A(21,22,23) 119.8011 calculate D2E/DX2 analytically ! ! D1 D(32,1,2,3) 167.8755 calculate D2E/DX2 analytically ! ! D2 D(32,1,2,31) -11.6563 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) -72.3965 calculate D2E/DX2 analytically ! ! D4 D(33,1,2,31) 108.0717 calculate D2E/DX2 analytically ! ! D5 D(34,1,2,3) 45.4066 calculate D2E/DX2 analytically ! ! D6 D(34,1,2,31) -134.1252 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 167.6141 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,29) -70.9565 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,30) 41.4066 calculate D2E/DX2 analytically ! ! D10 D(31,2,3,4) -12.8577 calculate D2E/DX2 analytically ! ! D11 D(31,2,3,29) 108.5717 calculate D2E/DX2 analytically ! ! D12 D(31,2,3,30) -139.0652 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -136.6677 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,28) 40.7742 calculate D2E/DX2 analytically ! ! D15 D(29,3,4,5) 105.2158 calculate D2E/DX2 analytically ! ! D16 D(29,3,4,28) -77.3423 calculate D2E/DX2 analytically ! ! D17 D(30,3,4,5) -12.2447 calculate D2E/DX2 analytically ! ! D18 D(30,3,4,28) 165.1972 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 175.2607 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,17) -4.6702 calculate D2E/DX2 analytically ! ! D21 D(28,4,5,6) -2.0927 calculate D2E/DX2 analytically ! ! D22 D(28,4,5,17) 177.9764 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -36.2169 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 143.2452 calculate D2E/DX2 analytically ! ! D25 D(17,5,6,7) 143.7176 calculate D2E/DX2 analytically ! ! D26 D(17,5,6,11) -36.8203 calculate D2E/DX2 analytically ! ! D27 D(4,5,17,18) -57.5301 calculate D2E/DX2 analytically ! ! D28 D(4,5,17,22) 122.9482 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,18) 122.537 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,22) -56.9847 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 178.3139 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,16) -2.8995 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,8) -1.162 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,16) 177.6246 calculate D2E/DX2 analytically ! ! D35 D(5,6,11,10) -178.1171 calculate D2E/DX2 analytically ! ! D36 D(5,6,11,12) 1.2332 calculate D2E/DX2 analytically ! ! D37 D(7,6,11,10) 1.3618 calculate D2E/DX2 analytically ! ! D38 D(7,6,11,12) -179.2879 calculate D2E/DX2 analytically ! ! D39 D(6,7,8,9) 0.3226 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,15) 179.5891 calculate D2E/DX2 analytically ! ! D41 D(16,7,8,9) -178.4612 calculate D2E/DX2 analytically ! ! D42 D(16,7,8,15) 0.8053 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,10) 0.3498 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,14) 179.7636 calculate D2E/DX2 analytically ! ! D45 D(15,8,9,10) -178.9133 calculate D2E/DX2 analytically ! ! D46 D(15,8,9,14) 0.5005 calculate D2E/DX2 analytically ! ! D47 D(8,9,10,11) -0.1519 calculate D2E/DX2 analytically ! ! D48 D(8,9,10,13) 179.8251 calculate D2E/DX2 analytically ! ! D49 D(14,9,10,11) -179.5656 calculate D2E/DX2 analytically ! ! D50 D(14,9,10,13) 0.4114 calculate D2E/DX2 analytically ! ! D51 D(9,10,11,6) -0.723 calculate D2E/DX2 analytically ! ! D52 D(9,10,11,12) 179.927 calculate D2E/DX2 analytically ! ! D53 D(13,10,11,6) 179.2999 calculate D2E/DX2 analytically ! ! D54 D(13,10,11,12) -0.0501 calculate D2E/DX2 analytically ! ! D55 D(5,17,18,19) 179.7866 calculate D2E/DX2 analytically ! ! D56 D(5,17,18,27) -1.2416 calculate D2E/DX2 analytically ! ! D57 D(22,17,18,19) -0.6819 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,27) 178.2899 calculate D2E/DX2 analytically ! ! D59 D(5,17,22,21) -179.2549 calculate D2E/DX2 analytically ! ! D60 D(5,17,22,23) 0.4475 calculate D2E/DX2 analytically ! ! D61 D(18,17,22,21) 1.2085 calculate D2E/DX2 analytically ! ! D62 D(18,17,22,23) -179.0891 calculate D2E/DX2 analytically ! ! D63 D(17,18,19,20) -0.1446 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,26) 179.5016 calculate D2E/DX2 analytically ! ! D65 D(27,18,19,20) -179.1112 calculate D2E/DX2 analytically ! ! D66 D(27,18,19,26) 0.535 calculate D2E/DX2 analytically ! ! D67 D(18,19,20,21) 0.4632 calculate D2E/DX2 analytically ! ! D68 D(18,19,20,25) -179.9359 calculate D2E/DX2 analytically ! ! D69 D(26,19,20,21) -179.1818 calculate D2E/DX2 analytically ! ! D70 D(26,19,20,25) 0.4191 calculate D2E/DX2 analytically ! ! D71 D(19,20,21,22) 0.0594 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,24) 179.8509 calculate D2E/DX2 analytically ! ! D73 D(25,20,21,22) -179.5415 calculate D2E/DX2 analytically ! ! D74 D(25,20,21,24) 0.2499 calculate D2E/DX2 analytically ! ! D75 D(20,21,22,17) -0.9115 calculate D2E/DX2 analytically ! ! D76 D(20,21,22,23) 179.3875 calculate D2E/DX2 analytically ! ! D77 D(24,21,22,17) 179.2963 calculate D2E/DX2 analytically ! ! D78 D(24,21,22,23) -0.4047 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 0.503066 0.627216 -0.031064 2 6 0 0.172786 0.296767 1.409222 3 6 0 1.265527 -0.433474 2.190997 4 6 0 1.018683 -0.476685 3.666157 5 6 0 1.913262 -0.263815 4.643822 6 6 0 1.478888 -0.241280 6.068659 7 6 0 0.240542 0.297566 6.442519 8 6 0 -0.173277 0.283987 7.768728 9 6 0 0.643610 -0.262435 8.753859 10 6 0 1.881841 -0.788584 8.400190 11 6 0 2.297512 -0.771293 7.074244 12 1 0 3.264539 -1.183191 6.812544 13 1 0 2.527971 -1.214270 9.159123 14 1 0 0.322033 -0.269318 9.788541 15 1 0 -1.132448 0.712724 8.034840 16 1 0 -0.392992 0.748090 5.688248 17 6 0 3.363760 -0.040296 4.370516 18 6 0 4.127379 -0.981759 3.673422 19 6 0 5.478122 -0.761713 3.419972 20 6 0 6.089155 0.407804 3.857747 21 6 0 5.342619 1.351020 4.558937 22 6 0 3.997050 1.124501 4.820315 23 1 0 3.425147 1.858855 5.375290 24 1 0 5.810957 2.264552 4.906243 25 1 0 7.140337 0.581221 3.660414 26 1 0 6.053504 -1.508257 2.884898 27 1 0 3.660532 -1.901902 3.342108 28 1 0 -0.012163 -0.664322 3.943253 29 1 0 1.291861 -1.449208 1.766687 30 1 0 2.235005 0.005326 1.943749 31 8 0 -0.893470 0.587377 1.900772 32 1 0 -0.395581 0.944754 -0.556686 33 1 0 1.237404 1.438574 -0.053857 34 1 0 0.956110 -0.228129 -0.538687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514168 0.000000 3 C 2.577589 1.529219 0.000000 4 C 3.892801 2.531309 1.496294 0.000000 5 C 4.963582 3.715662 2.542576 1.342168 0.000000 6 C 6.238039 4.868855 3.888280 2.457482 1.489748 7 C 6.487285 5.033753 4.434011 2.985490 2.519613 8 C 7.836581 6.368928 5.804825 4.339410 3.797206 9 C 8.830974 7.380927 6.594482 5.106006 4.301677 10 C 8.659766 7.278220 6.249802 4.822177 3.792976 11 C 7.460648 6.143915 5.002521 3.652021 2.512396 12 H 7.598571 6.398837 5.090857 3.929730 2.715614 13 H 9.589100 8.239605 7.124478 5.744097 4.655016 14 H 9.862109 8.399746 7.657664 6.165380 5.385182 15 H 8.230494 6.765757 6.419856 5.012729 4.661435 16 H 5.790342 4.339800 4.046918 2.753498 2.726460 17 C 5.291791 4.366371 3.050815 2.487156 1.492850 18 C 5.426570 4.732868 3.269311 3.149467 2.521792 19 C 6.212080 5.771489 4.400462 4.475315 3.801833 20 C 6.809947 6.403985 5.172348 5.150603 4.301984 21 C 6.709193 6.144862 5.041254 4.778492 3.791489 22 C 5.999258 5.190925 4.099002 3.573031 2.510128 23 H 6.267707 5.361685 4.478666 3.763901 2.706764 24 H 7.431795 6.920283 5.942461 5.658453 4.653336 25 H 7.594899 7.327725 6.140210 6.212395 5.385489 26 H 6.623476 6.326025 4.955944 5.198455 4.667339 27 H 5.267287 4.553523 3.036015 3.019208 2.725938 28 H 4.210549 2.716470 2.180868 1.083805 2.087694 29 H 2.857559 2.104410 1.101112 2.151374 3.173200 30 H 2.699304 2.150211 1.092503 2.162976 2.732462 31 O 2.384092 1.209536 2.405751 2.811608 4.015793 32 H 1.088428 2.146560 3.494074 4.674722 5.816930 33 H 1.094565 2.139564 2.923136 4.189816 5.042132 34 H 1.092952 2.164131 2.754828 4.212649 5.270276 6 7 8 9 10 6 C 0.000000 7 C 1.401295 0.000000 8 C 2.428125 1.389339 0.000000 9 C 2.812195 2.412128 1.391533 0.000000 10 C 2.428569 2.775978 2.402636 1.391089 0.000000 11 C 1.400807 2.402636 2.775017 2.411521 1.389681 12 H 2.151536 3.387346 3.858170 3.389065 2.142005 13 H 3.405620 3.859781 3.387434 2.149661 1.083823 14 H 3.895719 3.394682 2.152005 1.083525 2.151780 15 H 3.405153 2.143116 1.083808 2.149954 3.387231 16 H 2.151163 1.083172 2.142910 3.390232 3.858867 17 C 2.544960 3.763221 4.915651 5.163550 4.358243 18 C 3.646912 4.940857 6.072008 6.202009 5.236611 19 C 4.824962 6.139226 7.207182 7.216103 6.143007 20 C 5.154027 6.395269 7.384386 7.353577 6.306078 21 C 4.443320 5.539750 6.470427 6.502407 5.595544 22 C 3.124877 4.174532 5.176024 5.351815 4.577063 23 H 2.946057 3.703823 4.599718 4.863286 4.305897 24 H 5.137823 6.103990 6.922970 6.920353 6.080071 25 H 6.207105 7.444980 8.393780 8.298337 7.210660 26 H 5.715652 7.050404 8.113984 8.078597 6.952636 27 H 3.866693 5.113368 6.250693 6.409112 5.476076 28 H 2.630504 2.689873 3.944554 4.871703 4.844273 29 H 4.472251 5.100970 6.416782 7.116827 6.692373 30 H 4.200882 4.929728 6.309347 6.998703 6.514649 31 O 4.866830 4.690143 5.919766 7.074574 7.199864 32 H 6.986809 7.057788 8.354552 9.445817 9.403017 33 H 6.353379 6.670722 8.032181 8.990099 8.766209 34 H 6.628008 7.037445 8.399460 9.297862 9.004144 11 12 13 14 15 11 C 0.000000 12 H 1.083184 0.000000 13 H 2.143842 2.459660 0.000000 14 H 3.394393 4.283697 2.480980 0.000000 15 H 3.858713 4.941861 4.286721 2.481005 0.000000 16 H 3.386491 4.286189 4.942656 4.284715 2.460597 17 C 2.996896 2.698065 5.000751 6.217680 5.848947 18 C 3.867596 3.261772 5.718835 7.237604 7.039816 19 C 4.844593 4.072732 6.468852 8.208921 8.195767 20 C 5.110057 4.386405 6.589214 8.300151 8.348211 21 C 4.483711 3.977360 5.971990 7.428361 7.376708 22 C 3.400391 3.135442 5.143277 6.334963 6.067493 23 H 3.328015 3.368314 4.956452 5.799589 5.399860 24 H 5.124537 4.690966 6.400562 7.770819 7.772204 25 H 6.077540 5.298197 7.398210 9.206880 9.359052 26 H 5.674612 4.828085 7.202896 9.057871 9.115512 27 H 4.130973 3.566130 5.966003 7.440928 7.199351 28 H 3.892191 4.386210 5.827523 5.868144 4.460087 29 H 5.444360 5.424287 7.498751 8.165957 7.059813 30 H 5.189319 5.116413 7.323583 8.079336 6.995823 31 O 6.228416 6.674538 8.224101 8.026723 6.140001 32 H 8.272162 8.498834 10.373306 10.440913 8.626188 33 H 7.537716 7.624329 9.673786 10.031331 8.459910 34 H 7.749265 7.764122 9.873739 10.346758 8.874269 16 17 18 19 20 16 H 0.000000 17 C 4.058467 0.000000 18 C 5.242676 1.398359 0.000000 19 C 6.472600 2.427860 1.391820 0.000000 20 C 6.744239 2.809182 2.411105 1.390244 0.000000 21 C 5.876743 2.426344 2.775393 2.404005 1.392350 22 C 4.490820 1.400045 2.401808 2.777110 2.411865 23 H 3.988725 2.149444 3.385051 3.860745 3.391964 24 H 6.434297 3.404130 3.859122 3.387929 2.150407 25 H 7.803269 3.892694 3.394259 2.150406 1.083512 26 H 7.382898 3.405393 2.146842 1.083834 2.149185 27 H 5.381253 2.147388 1.083687 2.147027 3.390993 28 H 2.277048 3.459598 4.160455 5.516025 6.195389 29 H 4.800571 3.613547 3.448812 4.553106 5.552931 30 H 4.634581 2.676821 2.747214 3.644913 4.322019 31 O 3.823779 4.961614 5.550982 6.687690 7.253899 32 H 6.248030 6.275371 6.485556 7.295630 7.863036 33 H 6.008887 5.126745 5.301186 5.906981 6.316852 34 H 6.445758 5.471045 5.326046 6.033596 6.788313 21 22 23 24 25 21 C 0.000000 22 C 1.389311 0.000000 23 H 2.145001 1.083672 0.000000 24 H 1.083745 2.144145 2.465094 0.000000 25 H 2.152144 3.394227 4.286699 2.480513 0.000000 26 H 3.388691 3.860863 4.944467 4.287045 2.479626 27 H 3.858962 3.384887 4.281650 4.942690 4.286754 28 H 5.754508 4.476932 4.498028 6.588959 7.265648 29 H 5.660969 4.823553 5.340056 6.638603 6.474064 30 H 4.278711 3.554151 4.077681 5.164098 5.228851 31 O 6.821862 5.720963 5.686773 7.536254 8.224259 32 H 7.698155 6.945477 7.114905 8.372967 8.643272 33 H 6.175623 5.609977 5.868431 6.797221 7.026769 34 H 6.908035 6.308394 6.739938 7.709103 7.518787 26 27 28 29 30 26 H 0.000000 27 H 2.467856 0.000000 28 H 6.214875 3.921947 0.000000 29 H 4.891536 2.880535 2.655930 0.000000 30 H 4.213981 2.761350 3.081592 1.742567 0.000000 31 O 7.322612 5.386362 2.552485 2.990206 3.182450 32 H 7.710543 6.305244 4.794328 3.738526 3.748957 33 H 6.365133 5.344427 4.686200 3.414180 2.653269 34 H 6.272407 5.017568 4.606040 2.630307 2.802242 31 32 33 34 31 O 0.000000 32 H 2.532727 0.000000 33 H 3.014255 1.778577 0.000000 34 H 3.168116 1.789706 1.758433 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.570822 -1.614665 0.285862 2 6 0 -3.110605 -1.943983 0.057784 3 6 0 -2.278598 -0.848324 -0.609902 4 6 0 -0.804129 -1.095473 -0.548622 5 6 0 0.155836 -0.202161 -0.262483 6 6 0 1.575406 -0.637108 -0.140046 7 6 0 1.909757 -1.877923 0.418717 8 6 0 3.233534 -2.292125 0.498172 9 6 0 4.255228 -1.473189 0.027163 10 6 0 3.940108 -0.232552 -0.517492 11 6 0 2.616329 0.183485 -0.593218 12 1 0 2.384769 1.152391 -1.018529 13 1 0 4.727547 0.415177 -0.884995 14 1 0 5.287748 -1.795081 0.092860 15 1 0 3.468292 -3.253249 0.940628 16 1 0 1.125193 -2.513167 0.811382 17 6 0 -0.132717 1.247437 -0.052719 18 6 0 -0.760702 2.015398 -1.038255 19 6 0 -1.029205 3.365251 -0.830973 20 6 0 -0.676147 3.971021 0.369516 21 6 0 -0.044202 3.220135 1.357166 22 6 0 0.232671 1.875480 1.144019 23 1 0 0.733711 1.300187 1.913656 24 1 0 0.236915 3.684359 2.295235 25 1 0 -0.885349 5.021501 0.532987 26 1 0 -1.509524 3.944071 -1.611331 27 1 0 -1.025395 1.552688 -1.981766 28 1 0 -0.514351 -2.125582 -0.720485 29 1 0 -2.629204 -0.817408 -1.653246 30 1 0 -2.556562 0.119310 -0.185657 31 8 0 -2.641113 -3.011664 0.378115 32 1 0 -5.117821 -2.514516 0.561068 33 1 0 -4.651546 -0.883873 1.096725 34 1 0 -5.015985 -1.157718 -0.601591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408864 0.3299920 0.2056460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.3732942304 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.15D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.91D-07 NBFU= 580 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379818/Gau-2669022.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) = -732.870075358 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 580 NBasis= 582 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 580 NOA= 63 NOB= 63 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16892392D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 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=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 2.65D+02 8.11D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 6.13D+01 8.95D-01. 102 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 7.26D-01 9.07D-02. 102 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 3.25D-03 4.02D-03. 102 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.59D-06 2.15D-04. 95 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.66D-08 9.12D-06. 36 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 2.00D-11 3.34D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 2.32D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 644 with 105 vectors. Isotropic polarizability for W= 0.000000 207.04 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11920 -10.26870 -10.19025 -10.18891 -10.18832 Alpha occ. eigenvalues -- -10.18513 -10.18168 -10.18097 -10.18080 -10.18033 Alpha occ. eigenvalues -- -10.18000 -10.17937 -10.17589 -10.17399 -10.17364 Alpha occ. eigenvalues -- -10.17310 -10.17266 -10.17212 -1.05442 -0.87724 Alpha occ. eigenvalues -- -0.86013 -0.82131 -0.78349 -0.75685 -0.75365 Alpha occ. eigenvalues -- -0.74848 -0.74407 -0.69665 -0.62889 -0.61673 Alpha occ. eigenvalues -- -0.60597 -0.60215 -0.55866 -0.54123 -0.52334 Alpha occ. eigenvalues -- -0.51000 -0.48368 -0.47600 -0.47274 -0.46430 Alpha occ. eigenvalues -- -0.45841 -0.45077 -0.44610 -0.43450 -0.43067 Alpha occ. eigenvalues -- -0.42347 -0.42163 -0.41195 -0.39586 -0.38216 Alpha occ. eigenvalues -- -0.37650 -0.37123 -0.36397 -0.35937 -0.35474 Alpha occ. eigenvalues -- -0.34541 -0.33533 -0.29394 -0.26760 -0.26527 Alpha occ. eigenvalues -- -0.25952 -0.25640 -0.22662 Alpha virt. eigenvalues -- -0.04219 -0.02906 -0.02569 -0.02194 -0.01027 Alpha virt. eigenvalues -- -0.00673 0.00642 0.01009 0.01896 0.02497 Alpha virt. eigenvalues -- 0.02831 0.03311 0.03591 0.03876 0.03972 Alpha virt. eigenvalues -- 0.04760 0.05064 0.05443 0.05686 0.06151 Alpha virt. eigenvalues -- 0.06887 0.07268 0.07307 0.07654 0.08680 Alpha virt. eigenvalues -- 0.09081 0.09754 0.09866 0.10158 0.10399 Alpha virt. eigenvalues -- 0.10820 0.11382 0.11939 0.12487 0.12576 Alpha virt. eigenvalues -- 0.12945 0.13056 0.13443 0.14194 0.14470 Alpha virt. eigenvalues -- 0.14635 0.15118 0.15623 0.15802 0.15968 Alpha virt. eigenvalues -- 0.16150 0.16606 0.17047 0.17575 0.18293 Alpha virt. eigenvalues -- 0.18532 0.18888 0.19144 0.19210 0.19736 Alpha virt. eigenvalues -- 0.19844 0.20006 0.20157 0.20651 0.20884 Alpha virt. eigenvalues -- 0.21124 0.21612 0.21893 0.22014 0.22362 Alpha virt. eigenvalues -- 0.22631 0.22681 0.23242 0.23421 0.23861 Alpha virt. eigenvalues -- 0.24131 0.24340 0.24875 0.25150 0.25405 Alpha virt. eigenvalues -- 0.25745 0.25906 0.26103 0.26476 0.26944 Alpha virt. eigenvalues -- 0.27802 0.27818 0.28045 0.28399 0.28625 Alpha virt. eigenvalues -- 0.29435 0.29544 0.30365 0.30668 0.30858 Alpha virt. eigenvalues -- 0.31403 0.31716 0.31900 0.32414 0.32732 Alpha virt. eigenvalues -- 0.33310 0.33627 0.34261 0.34415 0.35038 Alpha virt. eigenvalues -- 0.35929 0.36198 0.37274 0.38602 0.39362 Alpha virt. eigenvalues -- 0.39934 0.41839 0.42946 0.43679 0.44786 Alpha virt. eigenvalues -- 0.45308 0.46222 0.47040 0.48556 0.49378 Alpha virt. eigenvalues -- 0.49983 0.50383 0.50774 0.51102 0.51337 Alpha virt. eigenvalues -- 0.51867 0.52300 0.52908 0.53464 0.53565 Alpha virt. eigenvalues -- 0.54592 0.55081 0.55239 0.55714 0.56193 Alpha virt. eigenvalues -- 0.56527 0.57599 0.58430 0.58544 0.59352 Alpha virt. eigenvalues -- 0.60054 0.61014 0.61318 0.61809 0.62046 Alpha virt. eigenvalues -- 0.62667 0.62892 0.63690 0.63871 0.64150 Alpha virt. eigenvalues -- 0.64458 0.64605 0.65054 0.65577 0.65690 Alpha virt. eigenvalues -- 0.65931 0.66407 0.66976 0.67857 0.68474 Alpha virt. eigenvalues -- 0.68757 0.69123 0.69951 0.70485 0.70609 Alpha virt. eigenvalues -- 0.71464 0.71615 0.72227 0.72417 0.73241 Alpha virt. eigenvalues -- 0.74042 0.74331 0.75009 0.75847 0.76166 Alpha virt. eigenvalues -- 0.76629 0.77419 0.77521 0.77713 0.78253 Alpha virt. eigenvalues -- 0.78665 0.79468 0.80164 0.80337 0.80960 Alpha virt. eigenvalues -- 0.81100 0.81623 0.81907 0.82150 0.82794 Alpha virt. eigenvalues -- 0.83065 0.83401 0.84421 0.84679 0.85958 Alpha virt. eigenvalues -- 0.86103 0.86974 0.87136 0.88825 0.88969 Alpha virt. eigenvalues -- 0.90157 0.90667 0.91229 0.93834 0.94825 Alpha virt. eigenvalues -- 0.95269 0.95407 0.96451 0.98487 0.99034 Alpha virt. eigenvalues -- 1.00452 1.01964 1.02481 1.03460 1.04645 Alpha virt. eigenvalues -- 1.04985 1.07403 1.08006 1.08420 1.09024 Alpha virt. eigenvalues -- 1.10677 1.11015 1.12109 1.13230 1.15638 Alpha virt. eigenvalues -- 1.15931 1.16692 1.18076 1.19048 1.19605 Alpha virt. eigenvalues -- 1.20660 1.21223 1.21967 1.22307 1.23400 Alpha virt. eigenvalues -- 1.24339 1.24836 1.25456 1.26215 1.27451 Alpha virt. eigenvalues -- 1.28240 1.28874 1.29648 1.30597 1.31665 Alpha virt. eigenvalues -- 1.32452 1.32728 1.33252 1.34211 1.34411 Alpha virt. eigenvalues -- 1.35296 1.35862 1.36488 1.37580 1.37949 Alpha virt. eigenvalues -- 1.38830 1.39783 1.40360 1.41478 1.43204 Alpha virt. eigenvalues -- 1.43966 1.45190 1.45765 1.48076 1.49120 Alpha virt. eigenvalues -- 1.49763 1.51640 1.53042 1.53969 1.54153 Alpha virt. eigenvalues -- 1.55022 1.55872 1.56715 1.57761 1.58416 Alpha virt. eigenvalues -- 1.59074 1.61789 1.62860 1.62981 1.64520 Alpha virt. eigenvalues -- 1.65725 1.67019 1.67539 1.68393 1.70225 Alpha virt. eigenvalues -- 1.70622 1.73412 1.73819 1.75488 1.78714 Alpha virt. eigenvalues -- 1.79135 1.80117 1.80970 1.81827 1.82411 Alpha virt. eigenvalues -- 1.86662 1.87878 1.89029 1.91103 1.92006 Alpha virt. eigenvalues -- 1.93178 1.95221 1.97259 1.98668 1.99100 Alpha virt. eigenvalues -- 2.01638 2.02360 2.03376 2.07030 2.15287 Alpha virt. eigenvalues -- 2.15652 2.19581 2.20144 2.22782 2.24323 Alpha virt. eigenvalues -- 2.24927 2.25244 2.26812 2.29346 2.31911 Alpha virt. eigenvalues -- 2.32921 2.33826 2.34586 2.35604 2.36138 Alpha virt. eigenvalues -- 2.36475 2.39086 2.41778 2.46817 2.49660 Alpha virt. eigenvalues -- 2.53889 2.54748 2.57714 2.59047 2.61469 Alpha virt. eigenvalues -- 2.63686 2.66027 2.66457 2.67035 2.67212 Alpha virt. eigenvalues -- 2.67662 2.68546 2.69271 2.72611 2.73962 Alpha virt. eigenvalues -- 2.74827 2.75839 2.76466 2.76739 2.77196 Alpha virt. eigenvalues -- 2.77780 2.78691 2.80300 2.83281 2.84340 Alpha virt. eigenvalues -- 2.84880 2.85412 2.85801 2.86940 2.88082 Alpha virt. eigenvalues -- 2.88842 2.90373 2.91788 2.92169 2.93547 Alpha virt. eigenvalues -- 2.93924 2.97728 2.98174 2.98628 2.99837 Alpha virt. eigenvalues -- 3.01246 3.04409 3.08010 3.08908 3.09557 Alpha virt. eigenvalues -- 3.11748 3.12047 3.12547 3.13025 3.13816 Alpha virt. eigenvalues -- 3.14449 3.15620 3.17602 3.19750 3.20702 Alpha virt. eigenvalues -- 3.21007 3.22421 3.23423 3.25613 3.26426 Alpha virt. eigenvalues -- 3.27983 3.28314 3.28925 3.29795 3.30576 Alpha virt. eigenvalues -- 3.31189 3.31458 3.32046 3.32450 3.33502 Alpha virt. eigenvalues -- 3.35072 3.35340 3.36987 3.37661 3.39411 Alpha virt. eigenvalues -- 3.40386 3.41039 3.41803 3.43532 3.44910 Alpha virt. eigenvalues -- 3.46066 3.46341 3.47650 3.48359 3.49224 Alpha virt. eigenvalues -- 3.49981 3.50642 3.50760 3.51543 3.53526 Alpha virt. eigenvalues -- 3.54231 3.55442 3.56343 3.56966 3.58147 Alpha virt. eigenvalues -- 3.58370 3.59085 3.59397 3.60175 3.60780 Alpha virt. eigenvalues -- 3.61486 3.62618 3.63195 3.64060 3.64941 Alpha virt. eigenvalues -- 3.65917 3.66813 3.67851 3.68577 3.69437 Alpha virt. eigenvalues -- 3.71734 3.73265 3.74275 3.75594 3.75983 Alpha virt. eigenvalues -- 3.76617 3.76729 3.78108 3.79050 3.80349 Alpha virt. eigenvalues -- 3.81610 3.81976 3.84923 3.85462 3.86524 Alpha virt. eigenvalues -- 3.87459 3.88292 3.90413 3.90953 3.92174 Alpha virt. eigenvalues -- 3.92955 3.93770 3.95353 3.95803 3.96291 Alpha virt. eigenvalues -- 3.97046 3.98043 3.99284 4.00935 4.03885 Alpha virt. eigenvalues -- 4.05668 4.11696 4.13857 4.17247 4.19275 Alpha virt. eigenvalues -- 4.20958 4.21902 4.22819 4.27126 4.29208 Alpha virt. eigenvalues -- 4.30942 4.43268 4.49749 4.53662 4.55054 Alpha virt. eigenvalues -- 4.56117 4.60367 4.63387 4.70364 4.78393 Alpha virt. eigenvalues -- 4.82711 4.84097 4.98734 5.07639 5.09452 Alpha virt. eigenvalues -- 5.29680 5.30733 5.33355 6.00294 6.82923 Alpha virt. eigenvalues -- 6.86131 7.07074 7.23355 7.25599 23.66901 Alpha virt. eigenvalues -- 23.72902 23.87143 23.92884 23.97279 24.00446 Alpha virt. eigenvalues -- 24.00696 24.01688 24.02737 24.06659 24.09272 Alpha virt. eigenvalues -- 24.10852 24.12436 24.13369 24.16601 24.18264 Alpha virt. eigenvalues -- 24.38860 50.00999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.831920 -0.213628 0.163531 -0.147352 -0.214087 -0.007692 2 C -0.213628 5.501833 -0.589534 0.725365 -0.111593 -0.057180 3 C 0.163531 -0.589534 8.729613 -3.026419 0.435217 -0.036133 4 C -0.147352 0.725365 -3.026419 13.306774 -4.176021 -1.163265 5 C -0.214087 -0.111593 0.435217 -4.176021 10.539371 0.081359 6 C -0.007692 -0.057180 -0.036133 -1.163265 0.081359 8.211279 7 C -0.004917 -0.015029 0.368923 -0.784873 0.482620 -0.234899 8 C -0.002045 0.010213 0.012731 -0.384791 0.486904 -0.086372 9 C 0.000664 0.001246 0.003634 0.059018 -0.212934 -0.544435 10 C -0.002497 -0.008398 -0.044944 -0.168226 0.151652 -0.223323 11 C 0.000561 -0.001079 -0.353010 1.158318 -1.173268 -0.568213 12 H 0.000001 0.000073 -0.002731 0.006701 -0.034338 -0.023562 13 H -0.000000 -0.000003 -0.000154 -0.002044 -0.001663 0.025406 14 H -0.000000 -0.000005 -0.000025 -0.000762 0.000010 0.002325 15 H 0.000002 0.000056 0.000021 0.001722 0.005324 0.004522 16 H 0.000019 0.001395 -0.015410 0.004665 -0.025388 -0.082369 17 C -0.000549 0.081890 -0.331387 0.949202 -0.837980 -0.405399 18 C 0.007091 -0.056505 0.235649 -0.348544 -0.526353 0.498703 19 C 0.014010 -0.016831 0.061494 0.461067 -0.179452 -0.357509 20 C -0.000370 0.001676 0.063155 -0.218206 -0.025105 0.083978 21 C 0.000608 0.011193 -0.154121 0.329314 0.125954 -0.165380 22 C -0.007811 0.046312 0.120796 -1.052724 0.974222 0.056718 23 H -0.000165 -0.000439 -0.002415 -0.023758 -0.016903 0.021228 24 H -0.000001 0.000015 0.000206 0.000827 0.003593 0.001652 25 H 0.000002 -0.000024 -0.000092 0.000442 -0.002145 0.000160 26 H -0.000060 -0.000080 -0.001084 -0.000940 0.007977 0.002528 27 H 0.000315 0.001929 0.001945 0.014993 -0.050289 0.003316 28 H 0.003094 -0.008161 -0.053833 0.490183 -0.096771 -0.038870 29 H -0.013975 -0.059681 0.469114 -0.061008 0.002318 0.010175 30 H 0.028825 -0.053348 0.466315 -0.056733 -0.056628 -0.026141 31 O -0.044186 0.433332 -0.013246 0.068779 -0.151192 0.021648 32 H 0.454796 -0.076279 -0.001618 0.006905 -0.004072 -0.000177 33 H 0.374783 -0.002633 -0.005610 0.003878 -0.008018 -0.000772 34 H 0.367827 -0.034160 0.016470 -0.008623 0.017668 0.000649 7 8 9 10 11 12 1 C -0.004917 -0.002045 0.000664 -0.002497 0.000561 0.000001 2 C -0.015029 0.010213 0.001246 -0.008398 -0.001079 0.000073 3 C 0.368923 0.012731 0.003634 -0.044944 -0.353010 -0.002731 4 C -0.784873 -0.384791 0.059018 -0.168226 1.158318 0.006701 5 C 0.482620 0.486904 -0.212934 0.151652 -1.173268 -0.034338 6 C -0.234899 -0.086372 -0.544435 -0.223323 -0.568213 -0.023562 7 C 9.626786 -0.436126 0.466713 -1.072652 -2.221886 0.039936 8 C -0.436126 6.579405 0.134937 0.437724 -0.917864 -0.007525 9 C 0.466713 0.134937 5.408741 0.122742 0.389677 0.025690 10 C -1.072652 0.437724 0.122742 6.911440 -0.212136 -0.095787 11 C -2.221886 -0.917864 0.389677 -0.212136 9.918146 0.426169 12 H 0.039936 -0.007525 0.025690 -0.095787 0.426169 0.566479 13 H -0.006364 0.022182 -0.067235 0.424029 -0.059388 -0.005749 14 H 0.013009 -0.053979 0.419498 -0.060261 0.015635 -0.000418 15 H -0.022267 0.410218 -0.067654 0.020215 -0.015468 0.000100 16 H 0.495922 -0.065629 0.029649 -0.006518 0.009727 -0.000450 17 C -0.576456 -0.013399 -0.014615 0.125763 0.465908 0.003600 18 C 0.180002 -0.015702 0.003405 -0.017431 -0.160317 0.009094 19 C -0.146370 -0.019303 0.001233 0.024604 0.259127 -0.003597 20 C 0.046552 0.003539 -0.000235 -0.014095 -0.079980 0.001293 21 C -0.065513 0.024878 -0.007411 0.020027 0.205132 -0.005552 22 C 0.214684 0.029839 -0.002279 -0.049992 -0.445210 -0.003220 23 H 0.003404 0.000315 0.000247 -0.004918 -0.008889 0.000292 24 H 0.000507 -0.000134 0.000067 -0.000712 -0.000640 -0.000008 25 H 0.000024 -0.000009 0.000001 -0.000140 -0.000588 0.000000 26 H 0.000411 0.000035 -0.000015 -0.000090 -0.001454 -0.000011 27 H -0.000838 -0.000743 0.000282 -0.003208 -0.002410 -0.000104 28 H 0.032808 -0.001945 -0.000249 -0.001270 -0.020955 0.000166 29 H 0.001415 -0.000034 0.000028 0.000115 0.001025 -0.000003 30 H 0.008570 0.001183 -0.000175 -0.000224 -0.009526 0.000019 31 O -0.022288 0.002154 0.000460 -0.001262 0.001141 -0.000000 32 H 0.000020 0.000020 -0.000001 0.000001 0.000004 0.000000 33 H 0.000287 0.000023 -0.000001 0.000002 -0.000103 0.000000 34 H -0.000056 -0.000001 -0.000000 0.000007 0.000120 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000002 0.000019 -0.000549 0.007091 2 C -0.000003 -0.000005 0.000056 0.001395 0.081890 -0.056505 3 C -0.000154 -0.000025 0.000021 -0.015410 -0.331387 0.235649 4 C -0.002044 -0.000762 0.001722 0.004665 0.949202 -0.348544 5 C -0.001663 0.000010 0.005324 -0.025388 -0.837980 -0.526353 6 C 0.025406 0.002325 0.004522 -0.082369 -0.405399 0.498703 7 C -0.006364 0.013009 -0.022267 0.495922 -0.576456 0.180002 8 C 0.022182 -0.053979 0.410218 -0.065629 -0.013399 -0.015702 9 C -0.067235 0.419498 -0.067654 0.029649 -0.014615 0.003405 10 C 0.424029 -0.060261 0.020215 -0.006518 0.125763 -0.017431 11 C -0.059388 0.015635 -0.015468 0.009727 0.465908 -0.160317 12 H -0.005749 -0.000418 0.000100 -0.000450 0.003600 0.009094 13 H 0.593198 -0.005832 -0.000431 0.000102 0.002631 0.001967 14 H -0.005832 0.593669 -0.005819 -0.000419 0.000216 -0.000017 15 H -0.000431 -0.005819 0.591272 -0.005889 0.000198 0.000157 16 H 0.000102 -0.000419 -0.005889 0.555092 -0.002999 0.001652 17 C 0.002631 0.000216 0.000198 -0.002999 7.053311 0.349845 18 C 0.001967 -0.000017 0.000157 0.001652 0.349845 8.058739 19 C 0.000030 -0.000001 0.000012 -0.000098 0.007279 -0.091057 20 C -0.000049 0.000000 -0.000005 0.000006 -0.521928 0.101821 21 C -0.000272 -0.000081 -0.000038 -0.000397 0.058534 -0.275918 22 C -0.003013 -0.000148 -0.000563 -0.005471 -0.938113 -2.121926 23 H 0.000004 0.000001 -0.000005 0.000015 -0.030087 0.028503 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.006911 -0.006815 25 H -0.000000 0.000000 0.000000 0.000000 -0.002544 0.018547 26 H 0.000000 0.000000 -0.000000 0.000000 0.002840 -0.022720 27 H 0.000000 -0.000000 0.000000 -0.000003 -0.038758 0.439656 28 H 0.000003 -0.000001 0.000100 0.002227 0.011008 0.005927 29 H 0.000000 0.000000 -0.000000 0.000071 -0.043726 0.029008 30 H -0.000000 0.000000 0.000000 -0.000027 0.018512 -0.008684 31 O -0.000000 0.000000 -0.000007 0.001092 -0.003267 0.000314 32 H 0.000000 -0.000000 0.000000 0.000000 0.000657 -0.000139 33 H 0.000000 -0.000000 0.000000 -0.000001 0.000247 0.000378 34 H 0.000000 0.000000 -0.000000 0.000000 -0.001120 0.000984 19 20 21 22 23 24 1 C 0.014010 -0.000370 0.000608 -0.007811 -0.000165 -0.000001 2 C -0.016831 0.001676 0.011193 0.046312 -0.000439 0.000015 3 C 0.061494 0.063155 -0.154121 0.120796 -0.002415 0.000206 4 C 0.461067 -0.218206 0.329314 -1.052724 -0.023758 0.000827 5 C -0.179452 -0.025105 0.125954 0.974222 -0.016903 0.003593 6 C -0.357509 0.083978 -0.165380 0.056718 0.021228 0.001652 7 C -0.146370 0.046552 -0.065513 0.214684 0.003404 0.000507 8 C -0.019303 0.003539 0.024878 0.029839 0.000315 -0.000134 9 C 0.001233 -0.000235 -0.007411 -0.002279 0.000247 0.000067 10 C 0.024604 -0.014095 0.020027 -0.049992 -0.004918 -0.000712 11 C 0.259127 -0.079980 0.205132 -0.445210 -0.008889 -0.000640 12 H -0.003597 0.001293 -0.005552 -0.003220 0.000292 -0.000008 13 H 0.000030 -0.000049 -0.000272 -0.003013 0.000004 0.000000 14 H -0.000001 0.000000 -0.000081 -0.000148 0.000001 -0.000000 15 H 0.000012 -0.000005 -0.000038 -0.000563 -0.000005 -0.000000 16 H -0.000098 0.000006 -0.000397 -0.005471 0.000015 -0.000000 17 C 0.007279 -0.521928 0.058534 -0.938113 -0.030087 0.006911 18 C -0.091057 0.101821 -0.275918 -2.121926 0.028503 -0.006815 19 C 5.986798 0.174617 0.339606 -0.572354 -0.008540 0.017925 20 C 0.174617 5.400130 0.091405 0.606701 0.024817 -0.059741 21 C 0.339606 0.091405 6.348571 -0.893810 -0.105551 0.410968 22 C -0.572354 0.606701 -0.893810 10.169483 0.466687 -0.037111 23 H -0.008540 0.024817 -0.105551 0.466687 0.563220 -0.006002 24 H 0.017925 -0.059741 0.410968 -0.037111 -0.006002 0.588754 25 H -0.066662 0.431696 -0.066778 0.025217 -0.000422 -0.005736 26 H 0.412013 -0.068847 0.022670 -0.016392 0.000096 -0.000428 27 H -0.067093 0.027196 -0.005298 0.022728 -0.000453 0.000099 28 H -0.000287 -0.000370 0.002255 -0.002528 -0.000139 -0.000001 29 H 0.000288 -0.003393 0.003892 -0.024050 0.000019 -0.000001 30 H 0.000718 0.003681 -0.003527 0.026276 -0.000117 -0.000006 31 O 0.001054 -0.000297 0.000615 -0.001758 0.000027 -0.000000 32 H -0.000007 -0.000017 0.000020 -0.000110 -0.000000 0.000000 33 H 0.000154 -0.000017 0.000218 -0.000786 -0.000001 0.000000 34 H -0.000476 0.000082 -0.000186 -0.000048 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000002 -0.000060 0.000315 0.003094 -0.013975 0.028825 2 C -0.000024 -0.000080 0.001929 -0.008161 -0.059681 -0.053348 3 C -0.000092 -0.001084 0.001945 -0.053833 0.469114 0.466315 4 C 0.000442 -0.000940 0.014993 0.490183 -0.061008 -0.056733 5 C -0.002145 0.007977 -0.050289 -0.096771 0.002318 -0.056628 6 C 0.000160 0.002528 0.003316 -0.038870 0.010175 -0.026141 7 C 0.000024 0.000411 -0.000838 0.032808 0.001415 0.008570 8 C -0.000009 0.000035 -0.000743 -0.001945 -0.000034 0.001183 9 C 0.000001 -0.000015 0.000282 -0.000249 0.000028 -0.000175 10 C -0.000140 -0.000090 -0.003208 -0.001270 0.000115 -0.000224 11 C -0.000588 -0.001454 -0.002410 -0.020955 0.001025 -0.009526 12 H 0.000000 -0.000011 -0.000104 0.000166 -0.000003 0.000019 13 H -0.000000 0.000000 0.000000 0.000003 0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 -0.000001 0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000100 -0.000000 0.000000 16 H 0.000000 0.000000 -0.000003 0.002227 0.000071 -0.000027 17 C -0.002544 0.002840 -0.038758 0.011008 -0.043726 0.018512 18 C 0.018547 -0.022720 0.439656 0.005927 0.029008 -0.008684 19 C -0.066662 0.412013 -0.067093 -0.000287 0.000288 0.000718 20 C 0.431696 -0.068847 0.027196 -0.000370 -0.003393 0.003681 21 C -0.066778 0.022670 -0.005298 0.002255 0.003892 -0.003527 22 C 0.025217 -0.016392 0.022728 -0.002528 -0.024050 0.026276 23 H -0.000422 0.000096 -0.000453 -0.000139 0.000019 -0.000117 24 H -0.005736 -0.000428 0.000099 -0.000001 -0.000001 -0.000006 25 H 0.590378 -0.005808 -0.000447 0.000000 0.000000 0.000000 26 H -0.005808 0.590622 -0.006262 -0.000002 0.000036 -0.000006 27 H -0.000447 -0.006262 0.573837 -0.000440 -0.000839 -0.001269 28 H 0.000000 -0.000002 -0.000440 0.549413 -0.000510 0.007219 29 H 0.000000 0.000036 -0.000839 -0.000510 0.585220 -0.039922 30 H 0.000000 -0.000006 -0.001269 0.007219 -0.039922 0.545086 31 O -0.000000 0.000000 -0.000024 -0.004732 -0.003098 -0.000660 32 H 0.000000 -0.000000 0.000001 0.000017 -0.000405 0.000337 33 H -0.000000 0.000000 0.000001 -0.000017 0.000376 -0.000196 34 H -0.000000 0.000000 -0.000006 0.000030 0.002214 -0.000391 31 32 33 34 1 C -0.044186 0.454796 0.374783 0.367827 2 C 0.433332 -0.076279 -0.002633 -0.034160 3 C -0.013246 -0.001618 -0.005610 0.016470 4 C 0.068779 0.006905 0.003878 -0.008623 5 C -0.151192 -0.004072 -0.008018 0.017668 6 C 0.021648 -0.000177 -0.000772 0.000649 7 C -0.022288 0.000020 0.000287 -0.000056 8 C 0.002154 0.000020 0.000023 -0.000001 9 C 0.000460 -0.000001 -0.000001 -0.000000 10 C -0.001262 0.000001 0.000002 0.000007 11 C 0.001141 0.000004 -0.000103 0.000120 12 H -0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 15 H -0.000007 0.000000 0.000000 -0.000000 16 H 0.001092 0.000000 -0.000001 0.000000 17 C -0.003267 0.000657 0.000247 -0.001120 18 C 0.000314 -0.000139 0.000378 0.000984 19 C 0.001054 -0.000007 0.000154 -0.000476 20 C -0.000297 -0.000017 -0.000017 0.000082 21 C 0.000615 0.000020 0.000218 -0.000186 22 C -0.001758 -0.000110 -0.000786 -0.000048 23 H 0.000027 -0.000000 -0.000001 0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 0.000000 27 H -0.000024 0.000001 0.000001 -0.000006 28 H -0.004732 0.000017 -0.000017 0.000030 29 H -0.003098 -0.000405 0.000376 0.002214 30 H -0.000660 0.000337 -0.000196 -0.000391 31 O 8.122505 0.004989 0.000146 0.004200 32 H 0.004989 0.515743 -0.022220 -0.024736 33 H 0.000146 -0.022220 0.540384 -0.027755 34 H 0.004200 -0.024736 -0.027755 0.556757 Mulliken charges: 1 1 C -0.588715 2 C 0.488062 3 C -0.517047 4 C 0.036136 5 C 0.590010 6 C 0.996043 7 C -0.372059 8 C -0.150704 9 C -0.150693 10 C -0.250239 11 C -0.598308 12 H 0.103439 13 H 0.082644 14 H 0.083406 15 H 0.084224 16 H 0.109434 17 C 0.623774 18 C -0.319315 19 C -0.232390 20 C -0.069688 21 C -0.246030 22 C -0.580246 23 H 0.099929 24 H 0.085813 25 H 0.084928 26 H 0.084973 27 H 0.092185 28 H 0.126633 29 H 0.145331 30 H 0.150837 31 O -0.416438 32 H 0.146270 33 H 0.147251 34 H 0.130549 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.164645 2 C 0.488062 3 C -0.220878 4 C 0.162768 5 C 0.590010 6 C 0.996043 7 C -0.262626 8 C -0.066480 9 C -0.067287 10 C -0.167594 11 C -0.494870 17 C 0.623774 18 C -0.227130 19 C -0.147418 20 C 0.015240 21 C -0.160217 22 C -0.480316 31 O -0.416438 APT charges: 1 1 C -0.137427 2 C 0.856575 3 C -0.093447 4 C -0.087176 5 C 0.155000 6 C 0.040436 7 C -0.075922 8 C -0.019389 9 C -0.067544 10 C -0.005576 11 C -0.083189 12 H 0.044032 13 H 0.021770 14 H 0.026788 15 H 0.023071 16 H 0.049494 17 C 0.036477 18 C -0.071731 19 C -0.017927 20 C -0.046939 21 C -0.010232 22 C -0.065378 23 H 0.046658 24 H 0.024695 25 H 0.029107 26 H 0.023461 27 H 0.037726 28 H 0.041543 29 H -0.022407 30 H 0.002942 31 O -0.697385 32 H 0.001973 33 H 0.023091 34 H 0.016831 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.095532 2 C 0.856575 3 C -0.112912 4 C -0.045633 5 C 0.155000 6 C 0.040436 7 C -0.026428 8 C 0.003682 9 C -0.040756 10 C 0.016194 11 C -0.039157 17 C 0.036477 18 C -0.034005 19 C 0.005534 20 C -0.017832 21 C 0.014462 22 C -0.018721 31 O -0.697385 Electronic spatial extent (au): = 5310.1859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2314 Y= 2.6114 Z= -0.6269 Tot= 2.9545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.9627 YY= -110.9568 ZZ= -105.3309 XY= -5.8035 XZ= 4.1177 YZ= 0.8956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7874 YY= -7.2067 ZZ= -1.5808 XY= -5.8035 XZ= 4.1177 YZ= 0.8956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2007 YYY= 46.3176 ZZZ= 3.1176 XYY= 19.0489 XXY= -13.6148 XXZ= -9.0725 XZZ= -16.4196 YZZ= 5.8254 YYZ= 2.7691 XYZ= -8.2401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3648.5968 YYYY= -2879.4122 ZZZZ= -441.6641 XXXY= 50.3325 XXXZ= -15.2449 YYYX= -142.1901 YYYZ= 22.1138 ZZZX= 16.1491 ZZZY= 4.0949 XXYY= -1187.8538 XXZZ= -763.1785 YYZZ= -538.1757 XXYZ= -26.0184 YYXZ= 55.5976 ZZXY= 22.4160 N-N= 1.179373294230D+03 E-N=-4.061607706845D+03 KE= 7.297131682781D+02 Exact polarizability: 240.686 -12.029 230.479 10.729 -6.796 149.960 Approx polarizability: 335.937 -11.643 358.056 27.353 -17.505 263.104 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 --- -1.3688 0.0003 0.0003 0.0005 1.0387 3.0476 Low frequencies --- 25.6659 32.1814 45.7921 Diagonal vibrational polarizability: 26.4035150 38.3553024 172.4649939 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 -- 25.6637 32.1785 45.7884 Red. masses -- 5.0604 3.5524 3.9033 Frc consts -- 0.0020 0.0022 0.0048 IR Inten -- 3.1929 2.3299 0.1550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.10 0.06 0.13 0.26 -0.11 -0.10 -0.17 2 6 0.02 0.08 0.07 -0.00 0.02 0.02 -0.07 -0.04 0.00 3 6 0.02 -0.03 -0.11 0.01 0.01 0.01 -0.01 0.02 0.17 4 6 0.02 -0.03 -0.09 0.00 -0.01 -0.00 -0.02 -0.01 0.18 5 6 0.01 -0.03 -0.05 0.01 -0.02 -0.00 -0.00 -0.01 0.12 6 6 0.01 -0.02 -0.04 0.01 -0.01 -0.00 0.01 0.00 0.06 7 6 0.02 -0.04 -0.10 0.02 -0.04 -0.08 0.05 -0.03 -0.04 8 6 0.02 -0.03 -0.09 0.02 -0.03 -0.08 0.06 -0.02 -0.13 9 6 0.02 0.01 -0.02 0.02 0.02 0.01 0.03 0.02 -0.13 10 6 0.02 0.04 0.05 0.01 0.06 0.09 -0.01 0.06 -0.02 11 6 0.01 0.03 0.04 0.01 0.04 0.09 -0.02 0.05 0.07 12 1 0.01 0.05 0.09 0.01 0.07 0.15 -0.05 0.07 0.14 13 1 0.02 0.08 0.11 0.01 0.10 0.16 -0.04 0.09 -0.01 14 1 0.02 0.03 -0.01 0.02 0.03 0.02 0.03 0.03 -0.20 15 1 0.02 -0.05 -0.14 0.02 -0.06 -0.14 0.09 -0.05 -0.21 16 1 0.02 -0.08 -0.16 0.02 -0.09 -0.14 0.08 -0.07 -0.04 17 6 -0.01 -0.04 -0.02 -0.00 -0.02 -0.01 0.01 0.00 0.06 18 6 0.09 0.00 -0.05 0.09 -0.01 -0.07 0.10 -0.02 -0.01 19 6 0.06 -0.01 -0.02 0.08 -0.01 -0.09 0.13 -0.00 -0.09 20 6 -0.06 -0.06 0.04 -0.03 -0.02 -0.05 0.07 0.04 -0.09 21 6 -0.15 -0.10 0.07 -0.13 -0.03 0.01 -0.03 0.06 -0.01 22 6 -0.13 -0.09 0.04 -0.12 -0.03 0.03 -0.06 0.04 0.06 23 1 -0.21 -0.12 0.07 -0.19 -0.04 0.07 -0.13 0.05 0.12 24 1 -0.25 -0.14 0.12 -0.22 -0.04 0.04 -0.08 0.09 -0.01 25 1 -0.08 -0.06 0.07 -0.04 -0.02 -0.06 0.10 0.05 -0.15 26 1 0.14 0.03 -0.04 0.16 -0.00 -0.13 0.20 -0.02 -0.14 27 1 0.18 0.04 -0.09 0.18 -0.00 -0.09 0.14 -0.05 -0.01 28 1 0.03 -0.02 -0.10 -0.01 -0.02 -0.01 -0.04 -0.02 0.19 29 1 0.01 -0.16 -0.11 -0.01 -0.00 0.02 0.02 0.16 0.16 30 1 0.03 0.03 -0.23 0.03 0.02 0.00 -0.01 -0.02 0.27 31 8 0.04 0.17 0.34 -0.05 -0.06 -0.15 -0.08 -0.04 0.01 32 1 0.01 0.11 0.08 0.01 0.15 0.22 -0.11 -0.13 -0.29 33 1 -0.10 0.26 -0.28 0.24 0.03 0.36 -0.24 -0.14 -0.14 34 1 0.02 -0.16 -0.24 -0.01 0.28 0.37 -0.01 -0.07 -0.21 4 5 6 A A A Frequencies -- 54.0349 64.5327 68.9845 Red. masses -- 3.9100 4.4452 4.8755 Frc consts -- 0.0067 0.0109 0.0137 IR Inten -- 0.4185 1.0637 0.5848 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 0.02 -0.03 0.22 -0.08 -0.07 0.04 0.01 2 6 0.03 -0.02 0.02 -0.05 0.09 -0.02 -0.08 -0.02 0.00 3 6 -0.02 0.01 0.00 0.06 0.02 0.02 -0.05 -0.08 -0.05 4 6 -0.02 0.04 -0.03 0.05 -0.04 0.07 -0.05 -0.09 -0.04 5 6 -0.01 0.03 -0.02 0.06 -0.04 0.04 -0.06 -0.08 -0.05 6 6 -0.02 0.00 -0.00 0.07 -0.03 0.03 -0.04 -0.02 -0.05 7 6 -0.06 -0.08 -0.17 0.10 -0.04 -0.02 0.03 0.00 -0.05 8 6 -0.07 -0.11 -0.15 0.11 -0.02 -0.05 0.07 0.12 0.03 9 6 -0.03 -0.05 0.04 0.09 0.02 -0.03 0.02 0.22 0.10 10 6 0.01 0.04 0.22 0.06 0.03 0.02 -0.06 0.19 0.07 11 6 0.02 0.06 0.19 0.05 0.01 0.05 -0.09 0.06 -0.00 12 1 0.06 0.12 0.32 0.03 0.02 0.08 -0.15 0.05 -0.01 13 1 0.04 0.09 0.37 0.04 0.06 0.03 -0.09 0.26 0.12 14 1 -0.04 -0.07 0.06 0.09 0.03 -0.05 0.05 0.32 0.17 15 1 -0.11 -0.18 -0.28 0.13 -0.03 -0.09 0.13 0.14 0.04 16 1 -0.09 -0.14 -0.30 0.12 -0.07 -0.03 0.07 -0.07 -0.09 17 6 -0.00 0.03 -0.02 0.04 -0.04 0.01 -0.04 -0.08 -0.02 18 6 -0.09 0.00 0.02 -0.10 -0.11 0.04 -0.04 -0.03 0.02 19 6 -0.08 0.00 0.00 -0.21 -0.13 0.04 0.09 -0.01 0.03 20 6 0.02 0.04 -0.05 -0.16 -0.07 -0.00 0.22 -0.03 0.00 21 6 0.11 0.07 -0.08 0.01 0.00 -0.05 0.20 -0.08 -0.02 22 6 0.09 0.06 -0.06 0.10 0.02 -0.04 0.07 -0.11 -0.03 23 1 0.16 0.09 -0.09 0.21 0.08 -0.07 0.07 -0.15 -0.06 24 1 0.19 0.10 -0.12 0.05 0.05 -0.08 0.30 -0.10 -0.04 25 1 0.03 0.04 -0.06 -0.24 -0.09 -0.00 0.33 -0.01 0.00 26 1 -0.15 -0.02 0.03 -0.33 -0.19 0.07 0.10 0.03 0.05 27 1 -0.16 -0.02 0.05 -0.15 -0.15 0.08 -0.12 -0.01 0.03 28 1 -0.02 0.04 -0.06 0.02 -0.05 0.11 -0.05 -0.08 -0.05 29 1 -0.05 0.02 0.02 0.11 0.04 0.00 -0.05 -0.13 -0.05 30 1 -0.03 -0.00 0.03 0.09 0.04 -0.00 -0.04 -0.05 -0.10 31 8 0.09 0.01 0.04 -0.16 0.04 -0.01 -0.12 -0.03 0.03 32 1 0.07 -0.12 0.05 -0.14 0.27 -0.14 -0.10 0.08 0.06 33 1 -0.02 -0.08 -0.00 0.00 0.20 -0.05 -0.02 0.08 -0.02 34 1 -0.01 -0.15 0.01 0.05 0.30 -0.08 -0.06 0.02 0.00 7 8 9 A A A Frequencies -- 105.8085 113.7860 179.1173 Red. masses -- 1.7749 1.4913 4.9419 Frc consts -- 0.0117 0.0114 0.0934 IR Inten -- 1.0550 1.1268 1.0169 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.02 0.03 0.03 -0.01 0.01 -0.05 0.03 2 6 0.02 -0.02 -0.03 0.02 -0.01 -0.03 0.04 0.14 -0.05 3 6 0.02 -0.06 -0.11 0.02 -0.06 -0.10 -0.05 0.21 -0.02 4 6 0.02 -0.02 -0.00 0.02 -0.02 -0.02 -0.07 0.06 -0.11 5 6 -0.02 -0.00 0.07 -0.02 -0.00 0.04 -0.03 -0.07 0.07 6 6 -0.01 0.02 0.08 -0.01 0.01 0.06 -0.04 -0.09 0.04 7 6 0.00 0.01 0.05 -0.01 0.01 0.04 0.02 -0.07 0.03 8 6 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.06 0.02 0.02 9 6 -0.02 -0.02 -0.09 -0.02 -0.01 -0.06 0.00 0.07 0.00 10 6 -0.03 -0.00 -0.03 -0.02 -0.00 -0.02 -0.08 0.04 -0.04 11 6 -0.03 0.02 0.05 -0.02 0.01 0.04 -0.10 -0.04 -0.01 12 1 -0.04 0.03 0.08 -0.03 0.02 0.06 -0.17 -0.06 -0.02 13 1 -0.04 -0.01 -0.07 -0.03 -0.00 -0.04 -0.12 0.07 -0.07 14 1 -0.02 -0.04 -0.16 -0.02 -0.03 -0.11 0.02 0.14 0.00 15 1 0.02 -0.02 -0.06 0.00 -0.02 -0.04 0.12 0.04 0.03 16 1 0.01 0.01 0.08 0.00 0.01 0.05 0.05 -0.11 0.03 17 6 -0.03 -0.00 0.06 -0.03 -0.00 0.04 -0.00 -0.08 0.13 18 6 -0.03 -0.02 0.04 -0.02 -0.01 0.02 -0.00 -0.16 0.07 19 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.15 -0.04 20 6 0.04 0.03 -0.03 0.03 0.02 -0.02 0.01 -0.07 -0.08 21 6 0.02 0.04 -0.01 0.02 0.02 -0.01 0.01 0.00 -0.02 22 6 -0.02 0.03 0.04 -0.02 0.01 0.02 -0.00 -0.02 0.09 23 1 -0.02 0.04 0.05 -0.02 0.02 0.03 -0.01 0.04 0.13 24 1 0.04 0.07 -0.03 0.03 0.04 -0.02 0.01 0.08 -0.06 25 1 0.07 0.04 -0.07 0.06 0.03 -0.04 0.03 -0.05 -0.17 26 1 0.02 -0.02 -0.02 0.02 -0.01 -0.01 0.00 -0.21 -0.08 27 1 -0.04 -0.04 0.05 -0.03 -0.02 0.03 0.02 -0.24 0.11 28 1 0.06 -0.01 -0.00 0.06 -0.01 -0.03 -0.16 0.06 -0.25 29 1 0.08 -0.20 -0.13 0.06 -0.18 -0.12 -0.14 0.38 0.02 30 1 -0.03 -0.02 -0.24 -0.03 -0.02 -0.21 0.04 0.16 0.16 31 8 -0.00 -0.02 -0.03 0.01 0.01 0.05 0.19 0.20 -0.08 32 1 0.10 0.15 0.47 -0.08 -0.04 -0.46 0.14 -0.13 0.03 33 1 0.10 0.43 -0.32 0.07 -0.38 0.36 -0.04 -0.10 0.07 34 1 -0.07 -0.38 -0.15 0.13 0.52 0.20 -0.10 -0.07 0.08 10 11 12 A A A Frequencies -- 222.3387 234.7106 274.9218 Red. masses -- 3.9700 3.5836 4.2065 Frc consts -- 0.1156 0.1163 0.1873 IR Inten -- 2.7545 1.3663 1.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.05 -0.05 -0.05 0.04 -0.15 -0.13 0.09 2 6 0.03 -0.03 0.02 -0.05 -0.04 -0.02 -0.11 0.05 -0.03 3 6 0.05 -0.03 0.07 -0.06 -0.07 -0.13 -0.09 0.03 -0.10 4 6 0.05 -0.01 -0.08 -0.04 0.04 0.03 -0.05 0.02 -0.01 5 6 0.01 0.01 -0.00 -0.01 0.01 0.06 0.00 -0.01 -0.03 6 6 0.04 0.03 -0.14 -0.01 -0.10 -0.06 0.07 -0.01 0.02 7 6 -0.02 0.01 -0.14 0.03 -0.11 -0.11 0.14 -0.00 0.03 8 6 -0.03 -0.01 0.00 0.05 -0.02 -0.01 0.15 -0.02 0.02 9 6 0.02 -0.01 0.11 0.04 0.06 0.11 0.17 -0.07 -0.02 10 6 0.07 -0.05 -0.00 -0.01 -0.01 -0.01 0.14 -0.06 0.01 11 6 0.08 -0.03 -0.14 -0.04 -0.10 -0.11 0.13 -0.04 0.04 12 1 0.13 -0.03 -0.19 -0.07 -0.13 -0.16 0.17 -0.03 0.05 13 1 0.11 -0.08 0.04 -0.04 0.03 -0.00 0.12 -0.05 -0.01 14 1 0.01 0.00 0.26 0.06 0.16 0.25 0.16 -0.09 -0.06 15 1 -0.09 -0.00 0.05 0.08 -0.00 0.02 0.12 -0.03 0.02 16 1 -0.06 0.04 -0.18 0.05 -0.17 -0.15 0.16 -0.03 0.05 17 6 -0.10 -0.02 0.15 0.11 0.05 0.08 -0.08 0.01 -0.04 18 6 -0.12 -0.06 0.13 0.13 0.03 0.04 -0.14 0.05 0.01 19 6 -0.02 -0.03 -0.01 0.02 0.01 0.00 -0.04 0.07 0.02 20 6 0.10 0.07 -0.09 -0.11 0.06 0.02 0.08 0.07 -0.02 21 6 -0.03 0.09 0.00 -0.02 0.13 0.02 -0.02 0.00 -0.00 22 6 -0.15 0.03 0.14 0.10 0.14 0.05 -0.13 -0.02 -0.01 23 1 -0.20 0.07 0.20 0.13 0.21 0.08 -0.19 -0.05 0.00 24 1 -0.01 0.15 -0.03 -0.07 0.17 0.01 0.00 -0.03 0.00 25 1 0.25 0.12 -0.21 -0.24 0.03 0.01 0.22 0.10 -0.04 26 1 0.02 -0.07 -0.06 0.00 -0.05 -0.03 -0.04 0.09 0.03 27 1 -0.16 -0.12 0.17 0.19 -0.00 0.04 -0.20 0.08 0.01 28 1 0.10 0.04 -0.29 -0.01 0.05 0.02 -0.09 -0.00 0.06 29 1 -0.03 0.09 0.10 0.07 -0.34 -0.18 -0.02 -0.09 -0.12 30 1 0.10 -0.07 0.18 -0.19 0.00 -0.38 -0.12 0.08 -0.22 31 8 -0.04 -0.06 0.03 -0.04 -0.02 0.02 -0.04 0.09 -0.02 32 1 -0.04 0.13 -0.05 -0.02 -0.07 0.05 0.04 -0.24 0.11 33 1 0.06 0.11 -0.07 -0.02 -0.07 0.06 -0.19 -0.19 0.14 34 1 0.12 0.08 -0.08 -0.10 -0.04 0.07 -0.32 -0.17 0.16 13 14 15 A A A Frequencies -- 292.8276 319.6378 415.2924 Red. masses -- 4.0199 3.4394 2.8718 Frc consts -- 0.2031 0.2070 0.2918 IR Inten -- 2.0932 2.5022 0.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.05 -0.04 -0.05 0.03 0.00 0.00 -0.00 2 6 0.08 0.04 -0.02 -0.03 0.06 -0.03 0.00 -0.00 0.01 3 6 0.06 0.01 0.03 0.01 -0.00 -0.06 -0.00 0.00 0.00 4 6 -0.00 -0.06 0.24 0.00 -0.01 0.24 -0.00 0.01 0.01 5 6 -0.02 -0.02 0.05 0.01 0.03 0.05 0.00 0.00 -0.01 6 6 -0.04 -0.10 0.02 0.03 0.13 -0.07 -0.00 -0.00 -0.01 7 6 0.01 -0.14 -0.05 -0.07 0.12 -0.08 -0.01 -0.04 -0.10 8 6 0.04 -0.05 -0.02 -0.12 0.03 -0.03 0.00 0.05 0.10 9 6 0.01 0.05 0.07 -0.06 -0.01 0.04 -0.00 -0.00 -0.00 10 6 -0.06 -0.01 -0.01 0.05 0.00 0.01 -0.01 -0.04 -0.09 11 6 -0.09 -0.11 -0.06 0.07 0.08 -0.08 0.01 0.05 0.10 12 1 -0.15 -0.14 -0.10 0.14 0.09 -0.10 0.02 0.11 0.22 13 1 -0.10 0.04 -0.02 0.11 -0.05 0.05 -0.02 -0.09 -0.20 14 1 0.04 0.15 0.17 -0.08 -0.06 0.12 -0.00 -0.00 -0.00 15 1 0.09 -0.04 -0.04 -0.20 0.01 -0.02 0.01 0.10 0.22 16 1 0.06 -0.21 -0.08 -0.12 0.19 -0.09 -0.02 -0.10 -0.20 17 6 -0.07 0.02 -0.09 0.01 -0.02 0.03 0.00 0.00 -0.00 18 6 -0.12 0.08 -0.03 0.01 -0.09 0.00 0.16 0.04 -0.07 19 6 -0.04 0.10 0.03 0.01 -0.10 -0.02 -0.15 -0.04 0.07 20 6 0.06 0.07 0.02 0.03 -0.10 -0.02 0.00 -0.00 0.00 21 6 -0.02 -0.01 -0.00 0.02 -0.06 0.01 0.16 0.04 -0.07 22 6 -0.11 -0.02 -0.06 0.02 -0.06 0.04 -0.16 -0.04 0.07 23 1 -0.15 -0.07 -0.07 0.01 -0.08 0.03 -0.36 -0.10 0.16 24 1 0.01 -0.08 0.02 0.01 -0.03 -0.00 0.34 0.09 -0.15 25 1 0.15 0.09 0.03 0.04 -0.09 -0.05 -0.01 -0.01 0.00 26 1 -0.05 0.14 0.06 0.01 -0.10 -0.01 -0.35 -0.09 0.15 27 1 -0.19 0.14 -0.04 0.02 -0.13 0.02 0.34 0.09 -0.15 28 1 -0.05 -0.11 0.48 -0.01 -0.03 0.38 -0.01 0.00 0.02 29 1 0.21 -0.06 -0.03 0.27 -0.29 -0.16 0.01 -0.04 0.00 30 1 0.02 0.04 -0.07 -0.12 0.10 -0.38 -0.01 0.01 -0.03 31 8 0.13 0.05 -0.05 0.04 0.08 -0.05 -0.00 -0.01 -0.00 32 1 0.04 0.11 -0.06 0.06 -0.11 0.04 -0.01 0.00 -0.01 33 1 0.13 0.09 -0.06 -0.07 -0.08 0.06 -0.01 0.00 -0.01 34 1 0.17 0.10 -0.07 -0.13 -0.07 0.07 0.02 0.00 -0.01 16 17 18 A A A Frequencies -- 418.8868 436.6750 460.5480 Red. masses -- 2.8970 3.2263 3.0327 Frc consts -- 0.2995 0.3625 0.3790 IR Inten -- 0.0352 6.8863 1.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.06 -0.10 0.06 -0.01 -0.04 0.00 2 6 -0.00 0.01 -0.01 -0.01 0.11 -0.05 0.05 0.08 0.17 3 6 0.03 -0.00 0.00 0.20 -0.03 0.00 0.06 0.02 0.02 4 6 0.03 -0.03 -0.02 0.18 -0.18 -0.04 0.07 0.11 -0.04 5 6 0.01 -0.01 -0.01 0.05 -0.06 0.00 0.10 0.07 -0.07 6 6 0.00 -0.01 0.00 0.02 -0.00 0.03 0.01 -0.06 0.01 7 6 0.01 0.07 0.16 -0.04 -0.04 -0.04 -0.03 -0.06 0.04 8 6 -0.01 -0.08 -0.15 -0.04 -0.01 0.02 -0.01 -0.01 0.01 9 6 -0.01 0.00 -0.00 -0.07 0.03 0.03 -0.06 0.03 -0.02 10 6 0.00 0.08 0.15 -0.05 0.00 -0.05 -0.05 0.04 -0.00 11 6 -0.02 -0.07 -0.16 -0.03 0.03 0.01 -0.05 -0.02 0.01 12 1 -0.05 -0.17 -0.36 -0.07 0.03 0.02 -0.12 -0.03 0.02 13 1 0.02 0.16 0.34 -0.04 -0.04 -0.10 -0.06 0.05 0.01 14 1 -0.01 0.01 -0.00 -0.06 0.06 0.06 -0.05 0.05 -0.04 15 1 -0.02 -0.16 -0.34 -0.01 0.01 0.03 0.05 0.00 0.00 16 1 0.02 0.16 0.35 -0.06 -0.05 -0.10 -0.03 -0.05 0.05 17 6 -0.00 -0.00 0.00 -0.03 -0.03 0.01 0.16 0.06 -0.06 18 6 0.10 0.03 -0.04 0.00 0.03 0.02 -0.04 -0.02 0.02 19 6 -0.09 -0.02 0.04 0.02 0.05 0.01 -0.07 -0.04 0.02 20 6 -0.01 0.01 0.00 -0.04 0.06 0.02 0.12 0.00 -0.06 21 6 0.09 0.04 -0.04 -0.01 0.04 -0.01 -0.07 -0.03 0.04 22 6 -0.10 -0.02 0.04 0.01 0.03 -0.03 -0.02 -0.02 0.03 23 1 -0.21 -0.04 0.09 0.06 0.07 -0.03 -0.13 -0.06 0.08 24 1 0.21 0.06 -0.09 0.02 0.02 -0.01 -0.22 -0.05 0.09 25 1 -0.02 0.01 0.01 -0.06 0.05 0.04 0.24 0.03 -0.11 26 1 -0.20 -0.05 0.09 0.06 0.04 -0.02 -0.19 -0.07 0.07 27 1 0.21 0.07 -0.09 -0.01 0.07 -0.00 -0.15 -0.08 0.08 28 1 0.04 -0.02 -0.03 0.22 -0.16 -0.09 0.07 0.11 -0.01 29 1 0.01 0.04 0.01 0.17 0.20 0.02 0.04 -0.41 0.00 30 1 0.07 -0.00 0.03 0.42 -0.02 0.13 -0.02 0.15 -0.34 31 8 -0.02 0.01 -0.00 -0.10 0.08 -0.01 -0.07 -0.04 -0.05 32 1 0.03 -0.04 0.01 0.24 -0.28 0.08 0.08 -0.15 -0.17 33 1 -0.03 -0.03 0.02 -0.17 -0.18 0.13 -0.35 -0.06 -0.02 34 1 -0.05 -0.03 0.02 -0.31 -0.19 0.14 0.12 -0.12 -0.11 19 20 21 A A A Frequencies -- 475.2045 478.6689 565.2300 Red. masses -- 3.4036 2.9261 3.9038 Frc consts -- 0.4528 0.3950 0.7348 IR Inten -- 3.1680 2.3897 18.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.02 0.00 -0.01 -0.16 0.07 0.01 2 6 -0.01 -0.07 -0.15 0.04 0.08 0.20 -0.09 -0.05 0.04 3 6 0.01 0.05 -0.05 0.00 0.00 0.03 -0.07 -0.10 0.02 4 6 0.04 0.14 -0.02 0.00 0.01 -0.08 -0.02 -0.15 -0.05 5 6 0.04 0.10 0.08 -0.05 0.01 0.09 0.00 -0.10 -0.04 6 6 0.02 0.08 0.20 -0.00 0.08 0.14 0.04 0.07 0.12 7 6 -0.01 -0.02 -0.02 0.02 0.01 -0.02 -0.01 0.04 0.02 8 6 -0.01 -0.04 -0.09 0.01 -0.03 -0.07 -0.03 -0.03 -0.06 9 6 0.00 0.07 0.13 0.05 0.03 0.10 -0.02 0.04 0.09 10 6 -0.01 -0.03 -0.09 0.02 -0.05 -0.06 0.01 -0.02 -0.07 11 6 -0.01 -0.02 -0.02 0.02 -0.01 -0.02 0.03 0.06 0.01 12 1 -0.03 -0.09 -0.18 0.04 -0.06 -0.15 0.02 -0.01 -0.13 13 1 -0.03 -0.11 -0.26 0.00 -0.10 -0.19 0.03 -0.14 -0.25 14 1 0.01 0.12 0.24 0.05 0.06 0.18 -0.03 0.03 0.11 15 1 -0.01 -0.12 -0.26 -0.03 -0.10 -0.20 -0.06 -0.12 -0.25 16 1 -0.02 -0.11 -0.18 0.01 -0.06 -0.14 -0.05 -0.00 -0.14 17 6 0.04 0.06 -0.05 -0.15 -0.02 0.03 0.16 -0.04 -0.06 18 6 -0.03 -0.01 -0.06 -0.01 0.01 -0.05 0.07 -0.00 0.04 19 6 -0.04 -0.03 -0.01 0.05 0.02 -0.03 -0.05 -0.02 0.07 20 6 0.07 -0.07 -0.02 -0.07 -0.05 0.04 0.08 0.11 -0.03 21 6 -0.00 -0.06 0.03 0.06 -0.02 -0.02 -0.08 0.02 0.01 22 6 -0.01 -0.04 -0.00 0.01 -0.02 -0.04 0.02 0.03 -0.03 23 1 -0.08 -0.12 -0.02 0.10 -0.03 -0.11 -0.12 0.06 0.09 24 1 -0.06 -0.07 0.05 0.18 -0.00 -0.07 -0.26 -0.07 0.10 25 1 0.12 -0.06 -0.02 -0.14 -0.07 0.09 0.08 0.11 -0.06 26 1 -0.10 0.01 0.05 0.16 0.08 -0.06 -0.24 -0.13 0.11 27 1 -0.06 -0.05 -0.04 0.09 0.04 -0.09 -0.09 0.01 0.08 28 1 0.07 0.14 0.01 0.02 0.04 -0.19 -0.02 -0.15 -0.01 29 1 -0.01 0.36 -0.03 -0.10 -0.34 0.05 -0.14 -0.01 0.05 30 1 -0.04 -0.09 0.25 0.02 0.12 -0.24 0.05 -0.09 0.09 31 8 -0.08 -0.03 0.10 0.00 -0.02 -0.08 0.18 0.04 -0.06 32 1 0.08 -0.01 0.18 -0.02 -0.06 -0.21 -0.38 0.20 -0.01 33 1 0.28 -0.04 0.06 -0.36 0.00 -0.05 -0.09 0.13 -0.04 34 1 -0.19 0.00 0.15 0.21 -0.06 -0.16 0.01 0.13 -0.05 22 23 24 A A A Frequencies -- 621.2258 629.2210 635.7905 Red. masses -- 4.2145 5.3443 6.2965 Frc consts -- 0.9583 1.2467 1.4996 IR Inten -- 3.1313 2.6632 0.5489 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.07 -0.03 0.01 -0.00 -0.00 0.01 -0.00 -0.00 2 6 0.10 0.07 0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 3 6 -0.07 0.13 -0.06 -0.00 0.01 0.01 -0.02 0.02 -0.01 4 6 -0.15 -0.06 0.01 -0.01 -0.00 0.04 -0.01 0.01 0.01 5 6 -0.05 -0.16 -0.01 0.04 0.02 -0.21 0.04 -0.03 -0.02 6 6 0.01 0.05 0.03 -0.01 -0.04 0.07 0.01 -0.11 0.06 7 6 0.03 0.07 0.00 -0.12 -0.05 0.07 -0.23 -0.11 0.07 8 6 -0.01 -0.02 -0.03 -0.07 0.09 -0.07 -0.15 0.21 -0.08 9 6 0.00 -0.00 0.05 0.01 0.08 0.02 -0.00 0.11 -0.05 10 6 0.00 -0.02 -0.02 0.12 0.05 -0.07 0.26 0.13 -0.08 11 6 0.02 0.07 0.00 0.07 -0.10 0.08 0.15 -0.18 0.07 12 1 0.06 0.05 -0.08 -0.04 -0.16 -0.02 -0.02 -0.21 0.09 13 1 0.03 -0.11 -0.12 0.06 0.03 -0.23 0.20 0.19 -0.10 14 1 -0.00 -0.02 0.03 -0.04 -0.08 0.04 -0.11 -0.19 0.10 15 1 -0.08 -0.08 -0.14 0.01 0.04 -0.23 0.02 0.24 -0.11 16 1 -0.01 0.06 -0.09 -0.08 -0.17 -0.02 -0.17 -0.18 0.08 17 6 0.06 -0.12 -0.03 0.01 -0.03 0.12 -0.04 -0.04 -0.07 18 6 0.07 -0.02 0.08 0.02 0.13 0.21 -0.03 -0.13 -0.09 19 6 0.01 -0.01 0.09 -0.06 0.16 -0.13 0.11 -0.14 0.12 20 6 0.01 0.14 0.00 -0.10 0.01 -0.08 -0.00 0.03 0.09 21 6 -0.06 0.02 -0.05 -0.01 -0.13 -0.19 0.03 0.13 0.11 22 6 -0.00 0.01 -0.07 0.07 -0.17 0.15 -0.11 0.12 -0.10 23 1 -0.06 0.09 0.03 0.17 -0.02 0.20 -0.07 0.09 -0.15 24 1 -0.12 -0.10 0.02 0.07 0.02 -0.29 0.16 0.04 0.12 25 1 -0.02 0.13 -0.00 0.05 0.00 0.14 -0.08 0.05 -0.13 26 1 -0.09 -0.14 0.05 0.07 0.07 -0.28 0.19 -0.07 0.12 27 1 -0.04 0.06 0.07 0.17 0.04 0.21 -0.04 -0.01 -0.15 28 1 -0.36 -0.15 0.18 -0.07 -0.05 0.25 -0.07 -0.01 0.03 29 1 -0.12 0.04 -0.04 0.04 -0.03 -0.01 -0.01 -0.01 -0.01 30 1 -0.08 0.13 -0.07 -0.04 0.02 -0.04 -0.05 0.02 -0.02 31 8 -0.16 -0.04 0.04 -0.01 -0.00 0.01 -0.01 -0.01 0.00 32 1 0.42 -0.18 -0.09 0.02 0.00 0.01 0.00 0.00 -0.00 33 1 0.08 -0.10 -0.02 0.05 -0.00 0.00 0.02 0.00 -0.00 34 1 0.22 -0.13 -0.05 -0.01 0.00 0.01 0.02 0.00 -0.00 25 26 27 A A A Frequencies -- 644.0120 663.2881 711.5794 Red. masses -- 4.6587 4.2012 1.7162 Frc consts -- 1.1384 1.0890 0.5120 IR Inten -- 11.5215 2.7482 37.9844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 2 6 -0.03 -0.07 -0.01 -0.00 -0.02 0.01 0.00 0.00 -0.00 3 6 -0.05 0.07 -0.00 -0.02 0.03 -0.02 0.00 -0.00 0.00 4 6 0.02 0.12 0.02 0.01 0.04 -0.04 -0.00 0.00 0.00 5 6 0.19 -0.03 -0.08 0.01 -0.09 0.37 -0.00 0.00 0.00 6 6 0.20 -0.03 0.01 0.08 -0.04 -0.01 -0.01 -0.04 -0.09 7 6 0.05 -0.10 0.07 -0.06 -0.07 -0.03 0.00 0.03 0.07 8 6 0.01 -0.19 0.07 -0.06 0.02 0.04 -0.01 -0.06 -0.13 9 6 -0.20 0.04 0.02 -0.08 0.00 -0.08 0.01 0.03 0.06 10 6 -0.04 0.08 -0.05 0.10 0.09 -0.00 -0.01 -0.06 -0.13 11 6 0.02 0.17 -0.06 0.08 0.01 -0.08 0.00 0.02 0.07 12 1 -0.12 0.13 -0.07 0.01 0.08 0.11 0.04 0.20 0.46 13 1 0.11 -0.11 -0.05 0.19 0.14 0.27 0.01 0.08 0.17 14 1 -0.17 0.13 -0.05 -0.10 -0.02 0.10 0.05 0.26 0.55 15 1 0.16 -0.20 -0.02 0.05 0.15 0.27 0.02 0.08 0.16 16 1 -0.09 0.02 -0.04 -0.10 0.07 0.11 0.04 0.21 0.44 17 6 -0.05 -0.09 -0.00 0.02 -0.04 -0.00 0.01 0.01 -0.00 18 6 -0.06 -0.05 0.05 0.03 0.09 0.01 -0.01 0.00 -0.00 19 6 0.10 -0.00 0.03 -0.07 0.11 -0.02 0.01 0.00 -0.01 20 6 -0.11 0.05 0.07 0.03 0.05 -0.03 -0.00 -0.01 0.00 21 6 0.05 0.03 -0.06 -0.05 -0.11 -0.11 0.01 0.00 -0.00 22 6 -0.11 -0.01 -0.05 0.04 -0.08 -0.07 -0.00 -0.00 0.00 23 1 0.05 0.07 -0.09 -0.08 -0.08 -0.00 -0.03 -0.01 0.01 24 1 0.34 0.01 -0.14 -0.19 -0.21 -0.02 -0.01 0.00 0.01 25 1 -0.04 0.07 0.01 0.02 0.02 0.17 -0.04 -0.02 0.02 26 1 0.36 0.02 -0.11 -0.23 0.04 0.03 -0.01 0.00 0.00 27 1 0.07 0.07 -0.04 -0.09 0.09 0.04 -0.04 -0.01 0.01 28 1 -0.12 0.08 0.05 0.02 0.10 -0.44 0.02 0.01 -0.05 29 1 0.05 -0.10 -0.04 -0.03 0.01 -0.02 0.01 -0.01 0.00 30 1 -0.24 0.06 -0.12 -0.03 0.01 -0.01 -0.01 0.00 -0.01 31 8 0.03 -0.03 0.02 0.01 -0.02 0.00 -0.00 0.00 -0.00 32 1 -0.17 0.10 0.05 -0.07 0.03 -0.01 0.01 -0.00 0.00 33 1 0.09 0.04 -0.01 -0.02 0.02 -0.01 0.01 -0.00 0.00 34 1 -0.02 0.07 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 716.1975 736.7377 768.1375 Red. masses -- 1.5815 4.7241 1.7040 Frc consts -- 0.4780 1.5108 0.5924 IR Inten -- 45.2050 0.5758 29.5408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.09 -0.01 -0.01 -0.01 0.01 0.03 2 6 -0.00 -0.00 -0.00 0.01 0.05 0.02 0.01 -0.01 0.04 3 6 -0.00 0.00 0.00 -0.08 -0.04 -0.03 -0.02 0.02 -0.10 4 6 -0.00 0.00 0.00 -0.08 -0.14 -0.00 0.00 -0.04 -0.03 5 6 0.00 0.00 -0.00 -0.06 -0.06 -0.04 -0.00 -0.00 -0.03 6 6 0.01 -0.01 -0.01 0.10 -0.04 -0.02 0.01 0.06 0.12 7 6 -0.00 -0.01 0.01 0.01 -0.10 0.08 0.00 -0.02 -0.06 8 6 -0.00 -0.01 -0.01 0.00 -0.12 0.05 -0.00 0.00 0.01 9 6 -0.01 0.00 0.00 -0.13 0.05 0.02 -0.01 -0.04 -0.08 10 6 0.00 0.00 -0.01 0.10 0.10 -0.06 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.09 0.10 -0.03 -0.00 -0.02 -0.07 12 1 -0.00 0.02 0.04 -0.02 0.07 -0.05 0.01 0.03 0.04 13 1 0.01 0.01 0.02 0.22 -0.08 -0.11 0.05 0.16 0.37 14 1 -0.00 0.03 0.05 -0.14 -0.01 -0.08 0.02 0.15 0.33 15 1 0.02 0.01 0.02 0.17 -0.15 -0.10 0.02 0.17 0.36 16 1 -0.00 0.01 0.04 -0.08 -0.06 -0.02 0.02 0.02 0.03 17 6 -0.08 -0.02 0.03 -0.06 0.12 0.04 0.06 0.02 -0.02 18 6 0.06 0.02 -0.03 -0.04 0.07 -0.14 -0.03 -0.01 0.02 19 6 -0.12 -0.03 0.05 -0.08 0.06 -0.14 0.00 0.00 -0.01 20 6 0.05 0.01 -0.02 0.07 -0.16 -0.04 -0.04 -0.02 0.01 21 6 -0.11 -0.03 0.05 0.05 0.06 0.17 0.01 0.01 0.01 22 6 0.05 0.02 -0.02 0.09 0.06 0.14 -0.02 -0.00 0.04 23 1 0.43 0.12 -0.20 0.02 -0.06 0.10 0.01 0.01 0.03 24 1 0.21 0.06 -0.09 -0.20 0.23 0.16 0.14 0.08 -0.06 25 1 0.54 0.14 -0.23 -0.10 -0.20 0.01 0.11 0.02 -0.07 26 1 0.20 0.06 -0.08 -0.25 0.20 0.07 0.15 0.04 -0.07 27 1 0.43 0.11 -0.18 -0.09 -0.08 -0.05 0.02 -0.01 0.01 28 1 -0.01 0.00 -0.00 -0.13 -0.17 0.09 -0.05 -0.13 0.43 29 1 0.01 -0.01 0.00 -0.19 0.09 0.02 -0.15 0.26 -0.04 30 1 -0.01 0.01 -0.01 0.04 -0.06 0.10 0.11 -0.04 0.15 31 8 -0.00 -0.00 0.00 -0.03 0.03 -0.01 0.00 -0.03 -0.00 32 1 -0.00 0.00 0.00 0.15 -0.06 -0.07 -0.06 -0.00 -0.08 33 1 0.01 -0.00 -0.00 -0.03 -0.02 -0.02 -0.19 0.03 -0.02 34 1 -0.00 0.00 0.00 0.14 -0.05 -0.05 0.14 -0.03 -0.08 31 32 33 A A A Frequencies -- 787.0382 802.7518 844.2265 Red. masses -- 2.2170 2.3393 2.2473 Frc consts -- 0.8091 0.8882 0.9437 IR Inten -- 22.3318 8.9678 1.9570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.09 -0.01 -0.07 -0.05 -0.05 -0.03 2 6 0.01 0.00 0.02 -0.03 0.06 -0.06 -0.02 -0.06 0.00 3 6 -0.01 -0.00 -0.05 -0.06 -0.13 0.18 0.06 0.21 0.04 4 6 -0.01 -0.03 -0.01 -0.03 -0.02 -0.02 -0.00 -0.07 -0.01 5 6 -0.01 -0.05 0.12 -0.02 -0.01 -0.01 0.04 -0.11 -0.02 6 6 -0.01 -0.05 -0.10 0.01 0.04 0.09 0.01 0.01 0.04 7 6 0.00 0.04 0.02 0.00 -0.02 -0.02 -0.00 0.03 -0.02 8 6 -0.01 0.03 -0.01 0.01 -0.01 0.01 -0.02 0.04 -0.02 9 6 0.02 0.02 0.06 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 10 6 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.02 0.01 11 6 0.00 0.02 0.04 0.01 -0.00 -0.03 -0.02 -0.01 0.01 12 1 0.01 0.00 -0.00 0.01 -0.01 -0.05 -0.01 -0.05 -0.08 13 1 -0.03 -0.12 -0.25 0.04 0.07 0.17 -0.05 0.02 0.04 14 1 -0.02 -0.14 -0.25 0.01 0.09 0.19 0.03 0.03 0.12 15 1 -0.07 -0.09 -0.25 0.03 0.07 0.18 -0.06 0.08 0.08 16 1 -0.00 0.04 0.00 -0.01 -0.01 -0.04 -0.01 0.03 -0.04 17 6 0.17 0.05 -0.07 0.10 0.02 -0.04 0.02 -0.01 -0.01 18 6 -0.08 0.00 0.00 -0.03 -0.01 0.01 -0.02 0.02 -0.04 19 6 -0.01 0.03 -0.03 0.00 0.00 -0.00 -0.03 0.05 -0.06 20 6 -0.09 -0.05 0.04 -0.05 -0.01 0.02 0.00 -0.04 -0.00 21 6 0.02 0.00 0.01 0.01 0.00 -0.00 0.02 0.04 0.07 22 6 -0.06 -0.01 0.04 -0.02 -0.01 0.02 0.01 0.02 0.05 23 1 -0.02 -0.02 0.02 -0.05 -0.01 0.03 0.03 0.01 0.03 24 1 0.39 0.14 -0.16 0.17 0.05 -0.07 0.03 0.13 0.02 25 1 0.39 0.08 -0.14 0.19 0.05 -0.08 0.04 -0.03 -0.02 26 1 0.38 0.17 -0.17 0.19 0.06 -0.08 -0.03 0.12 -0.00 27 1 -0.04 0.00 -0.01 -0.03 -0.01 0.01 -0.08 -0.00 -0.02 28 1 0.00 -0.02 -0.05 0.03 0.05 -0.32 -0.23 -0.09 -0.26 29 1 -0.05 0.14 -0.03 -0.07 -0.43 0.16 0.25 -0.24 -0.05 30 1 0.07 -0.03 0.08 -0.18 -0.05 -0.11 0.04 0.36 -0.37 31 8 -0.00 -0.01 -0.00 -0.02 0.09 -0.02 0.01 -0.06 0.03 32 1 -0.01 -0.01 -0.05 0.25 -0.05 0.11 -0.27 0.14 0.15 33 1 -0.11 0.01 -0.01 0.33 -0.08 0.03 0.36 0.01 -0.03 34 1 0.08 -0.02 -0.04 -0.21 0.03 0.11 -0.08 0.13 0.08 34 35 36 A A A Frequencies -- 856.3762 860.7623 904.5823 Red. masses -- 1.2485 1.2470 1.3631 Frc consts -- 0.5395 0.5444 0.6572 IR Inten -- 0.3234 0.1032 8.3277 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 -0.02 -0.00 -0.05 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 0.01 0.00 0.01 0.00 0.05 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.13 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.06 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 7 6 0.01 0.03 0.06 -0.00 -0.01 -0.01 0.00 -0.00 -0.03 8 6 0.00 0.03 0.06 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.04 10 6 -0.01 -0.03 -0.06 0.00 0.01 0.02 0.01 0.00 0.00 11 6 -0.01 -0.03 -0.07 0.00 0.01 0.01 -0.00 -0.01 -0.03 12 1 0.03 0.20 0.44 -0.01 -0.04 -0.10 0.01 0.08 0.17 13 1 0.04 0.20 0.43 -0.01 -0.05 -0.11 0.01 -0.03 -0.05 14 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.03 -0.11 -0.20 15 1 -0.05 -0.21 -0.44 0.01 0.05 0.10 -0.02 -0.01 -0.02 16 1 -0.04 -0.21 -0.42 0.01 0.05 0.11 0.04 0.08 0.18 17 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.02 -0.00 0.00 -0.06 -0.01 0.02 -0.01 -0.00 0.00 19 6 -0.02 -0.00 0.00 -0.07 -0.02 0.03 0.01 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 21 6 0.02 0.01 -0.00 0.07 0.02 -0.03 -0.00 -0.00 -0.00 22 6 0.02 0.00 -0.00 0.07 0.02 -0.03 -0.00 -0.00 0.01 23 1 -0.10 -0.03 0.05 -0.42 -0.11 0.19 0.06 0.02 -0.02 24 1 -0.10 -0.02 0.04 -0.43 -0.12 0.19 0.00 0.00 -0.00 25 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.06 -0.01 0.03 26 1 0.11 0.03 -0.05 0.44 0.12 -0.18 -0.03 -0.01 0.01 27 1 0.09 0.02 -0.04 0.42 0.11 -0.18 0.04 0.01 -0.02 28 1 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.08 -0.16 0.74 29 1 0.02 -0.02 0.00 0.01 -0.00 0.00 -0.19 -0.19 0.11 30 1 0.01 0.02 -0.02 0.01 0.02 -0.02 0.04 0.07 -0.10 31 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 0.02 0.12 33 1 0.02 -0.00 0.00 0.01 0.00 -0.00 0.23 -0.04 0.02 34 1 -0.02 0.01 0.01 -0.00 0.01 0.00 -0.23 0.07 0.10 37 38 39 A A A Frequencies -- 922.5689 937.1474 951.4719 Red. masses -- 2.1009 1.5356 2.1527 Frc consts -- 1.0535 0.7946 1.1482 IR Inten -- 3.2045 1.1925 3.5782 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.04 0.04 -0.02 0.00 0.04 0.01 2 6 -0.02 0.01 -0.01 0.05 0.00 -0.01 0.02 0.00 -0.02 3 6 -0.08 -0.05 -0.00 0.03 -0.01 0.01 -0.06 -0.04 0.00 4 6 0.04 0.02 0.00 -0.01 0.03 -0.04 0.04 0.04 -0.01 5 6 0.15 -0.07 0.03 -0.02 -0.01 0.04 0.14 -0.06 -0.01 6 6 0.06 -0.02 0.00 -0.01 -0.04 -0.08 0.08 -0.02 0.01 7 6 0.01 0.05 -0.02 0.01 0.04 0.08 0.01 0.03 -0.02 8 6 -0.03 0.08 -0.03 -0.00 0.00 0.00 -0.03 0.07 -0.03 9 6 0.02 -0.01 -0.01 -0.01 -0.04 -0.08 0.01 0.00 0.01 10 6 -0.07 -0.05 0.02 0.01 0.00 -0.00 -0.07 -0.04 0.02 11 6 -0.02 -0.03 0.02 0.01 0.04 0.09 -0.02 -0.04 0.01 12 1 -0.05 -0.06 -0.02 -0.04 -0.21 -0.46 -0.04 -0.03 0.06 13 1 -0.12 0.01 0.02 0.02 -0.01 -0.01 -0.11 0.00 0.02 14 1 0.01 0.00 0.05 0.03 0.22 0.50 -0.00 -0.03 -0.04 15 1 -0.13 0.06 -0.04 -0.01 -0.02 -0.03 -0.10 0.07 -0.01 16 1 -0.01 0.05 -0.07 -0.03 -0.22 -0.44 0.00 0.07 0.01 17 6 0.03 -0.03 -0.01 -0.00 -0.00 0.00 -0.09 -0.07 0.04 18 6 -0.09 -0.01 -0.00 0.00 -0.00 -0.00 0.07 0.03 -0.06 19 6 -0.02 0.04 -0.04 -0.00 0.00 0.00 -0.02 0.04 -0.04 20 6 0.09 0.01 -0.03 0.00 0.00 0.00 -0.07 -0.03 0.04 21 6 0.02 0.02 0.03 -0.00 -0.00 -0.00 0.01 0.02 0.03 22 6 -0.06 -0.01 0.04 0.00 0.00 -0.00 0.08 0.03 -0.02 23 1 0.41 0.12 -0.16 -0.01 -0.00 0.00 -0.38 -0.09 0.19 24 1 -0.06 0.03 0.05 -0.00 -0.00 0.00 -0.06 0.02 0.06 25 1 -0.45 -0.13 0.23 0.01 0.00 0.00 0.44 0.11 -0.16 26 1 -0.06 0.09 0.01 0.00 0.01 -0.00 -0.08 0.07 0.02 27 1 0.43 0.13 -0.22 -0.01 0.00 -0.00 -0.44 -0.10 0.14 28 1 -0.03 -0.00 -0.01 -0.06 -0.03 0.27 -0.09 -0.02 0.14 29 1 -0.12 0.03 0.02 -0.04 -0.05 0.03 -0.10 -0.01 0.02 30 1 -0.18 -0.12 0.08 -0.00 -0.02 -0.00 -0.26 -0.12 0.08 31 8 -0.01 0.03 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.00 32 1 0.07 -0.03 -0.06 0.11 -0.04 0.02 0.15 -0.07 -0.06 33 1 -0.08 0.01 -0.01 -0.06 -0.04 0.05 -0.17 -0.01 0.04 34 1 0.09 -0.04 -0.04 -0.21 -0.01 0.05 -0.06 -0.06 -0.02 40 41 42 A A A Frequencies -- 956.8699 984.2029 985.8882 Red. masses -- 2.0374 1.3733 1.3733 Frc consts -- 1.0991 0.7837 0.7864 IR Inten -- 17.5064 0.5612 0.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.15 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.15 -0.01 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.05 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.08 0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.03 -0.04 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.01 0.02 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.01 -0.01 -0.03 -0.01 -0.04 -0.08 -0.00 -0.00 -0.01 8 6 0.00 -0.01 -0.00 0.01 0.03 0.08 0.00 0.00 0.01 9 6 0.01 0.01 0.03 0.01 0.00 0.01 -0.00 0.00 0.00 10 6 0.02 0.01 -0.01 -0.01 -0.04 -0.09 -0.00 -0.01 -0.01 11 6 0.00 0.00 -0.04 0.01 0.04 0.08 0.00 0.00 0.01 12 1 0.02 0.09 0.14 -0.03 -0.20 -0.45 -0.00 -0.03 -0.06 13 1 0.03 0.00 0.01 0.04 0.22 0.47 0.00 0.03 0.06 14 1 -0.01 -0.09 -0.16 0.00 -0.02 -0.05 -0.00 0.00 -0.00 15 1 0.01 0.02 0.07 -0.03 -0.19 -0.40 -0.00 -0.03 -0.06 16 1 0.00 0.07 0.13 0.03 0.21 0.43 0.00 0.03 0.06 17 6 0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.08 -0.02 0.03 19 6 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.08 0.03 -0.04 20 6 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 21 6 0.00 0.01 0.02 0.01 0.00 -0.01 -0.08 -0.02 0.03 22 6 -0.01 -0.01 0.02 -0.01 -0.00 0.00 0.08 0.02 -0.03 23 1 0.10 0.03 -0.03 0.05 0.02 -0.03 -0.43 -0.11 0.20 24 1 0.01 0.04 0.01 -0.06 -0.02 0.02 0.40 0.11 -0.17 25 1 -0.11 -0.03 0.03 -0.00 -0.00 0.00 0.04 0.01 -0.01 26 1 0.01 0.02 -0.02 0.06 0.02 -0.03 -0.45 -0.11 0.19 27 1 0.09 0.03 -0.05 -0.06 -0.02 0.03 0.46 0.12 -0.19 28 1 -0.17 0.02 -0.21 0.01 -0.00 0.00 -0.00 0.00 -0.01 29 1 0.08 -0.06 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 30 1 -0.16 -0.06 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.01 31 8 0.03 -0.08 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.39 -0.17 -0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 33 1 -0.41 -0.09 0.16 -0.01 -0.00 0.00 -0.01 0.00 0.00 34 1 -0.52 -0.10 0.07 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 999.5781 1002.3728 1018.7851 Red. masses -- 1.3019 1.3060 6.0758 Frc consts -- 0.7664 0.7731 3.7155 IR Inten -- 0.0166 0.2059 0.1071 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 -0.00 -0.01 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 4 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.02 -0.01 5 6 -0.00 0.00 0.01 -0.01 0.00 0.00 0.02 -0.00 0.01 6 6 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 7 6 0.01 0.03 0.04 -0.00 -0.00 0.00 -0.23 -0.18 0.12 8 6 -0.01 -0.04 -0.08 0.00 -0.01 -0.00 -0.01 0.03 -0.02 9 6 -0.00 0.04 0.08 0.00 0.00 0.01 0.30 -0.09 0.02 10 6 -0.00 -0.03 -0.07 0.00 0.00 -0.01 -0.03 -0.03 0.01 11 6 0.00 0.01 0.04 -0.00 0.01 0.00 -0.07 0.29 -0.12 12 1 -0.02 -0.12 -0.24 -0.00 -0.00 -0.02 -0.03 0.30 -0.15 13 1 0.04 0.19 0.43 0.01 0.01 0.03 -0.02 0.00 0.04 14 1 -0.05 -0.22 -0.48 0.00 -0.02 -0.03 0.31 -0.12 -0.01 15 1 0.04 0.23 0.48 0.00 0.01 0.03 -0.01 0.04 0.04 16 1 -0.02 -0.15 -0.30 -0.00 -0.01 -0.02 -0.20 -0.26 0.07 17 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 -0.00 18 6 0.00 0.00 -0.00 -0.04 -0.01 0.01 -0.05 -0.10 -0.20 19 6 -0.00 -0.00 0.00 0.07 0.02 -0.03 -0.01 0.00 -0.00 20 6 0.01 0.00 -0.00 -0.08 -0.01 0.04 -0.04 0.23 0.03 21 6 -0.01 -0.00 0.00 0.08 0.02 -0.04 -0.00 -0.01 0.01 22 6 0.00 0.00 -0.00 -0.04 -0.02 0.02 0.11 -0.12 0.15 23 1 -0.02 -0.00 0.01 0.28 0.07 -0.12 0.06 -0.14 0.18 24 1 0.03 0.00 -0.01 -0.47 -0.13 0.20 0.07 -0.01 0.00 25 1 -0.03 -0.01 0.02 0.48 0.14 -0.21 -0.08 0.23 0.06 26 1 0.03 0.01 -0.01 -0.42 -0.11 0.18 0.03 0.00 -0.04 27 1 -0.01 -0.00 0.00 0.25 0.06 -0.11 -0.10 -0.12 -0.18 28 1 -0.00 0.00 0.02 0.00 0.00 -0.02 -0.00 0.01 0.07 29 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 30 1 0.01 -0.00 0.00 0.02 0.01 -0.00 -0.02 -0.02 0.01 31 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 32 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.04 0.01 -0.02 33 1 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.02 -0.02 34 1 0.02 0.00 -0.00 -0.01 0.00 0.00 0.08 -0.01 -0.02 46 47 48 A A A Frequencies -- 1020.1783 1042.8128 1049.9929 Red. masses -- 6.1909 1.9917 2.2314 Frc consts -- 3.7963 1.2761 1.4494 IR Inten -- 0.2001 12.5721 2.0100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.04 0.00 0.12 -0.01 -0.01 -0.04 2 6 -0.00 -0.00 -0.00 -0.06 -0.05 -0.13 0.01 0.02 0.05 3 6 0.01 0.00 0.00 0.08 -0.02 0.10 -0.01 -0.01 -0.04 4 6 -0.01 0.01 0.01 -0.03 0.05 -0.09 0.00 0.01 0.03 5 6 -0.04 0.03 -0.00 -0.03 -0.03 0.01 -0.00 0.02 -0.00 6 6 -0.02 0.01 0.00 -0.03 0.00 0.01 -0.01 0.00 -0.00 7 6 0.16 0.13 -0.09 0.01 0.03 -0.02 -0.00 0.02 -0.01 8 6 0.01 -0.04 0.03 -0.00 -0.05 0.02 -0.00 -0.04 0.02 9 6 -0.21 0.07 -0.02 0.02 -0.01 0.00 0.02 -0.00 0.00 10 6 0.03 0.03 -0.02 0.04 0.05 -0.03 0.02 0.03 -0.02 11 6 0.05 -0.20 0.09 -0.02 -0.01 0.00 -0.01 -0.01 0.01 12 1 0.01 -0.22 0.09 -0.09 -0.01 0.02 -0.06 -0.03 0.01 13 1 0.03 0.02 -0.02 0.00 0.09 -0.04 -0.03 0.08 -0.03 14 1 -0.22 0.08 0.01 0.01 -0.04 0.02 0.02 0.00 -0.00 15 1 0.01 -0.06 -0.02 -0.10 -0.07 0.03 -0.07 -0.05 0.03 16 1 0.14 0.20 -0.03 -0.03 0.07 -0.00 -0.04 0.05 -0.03 17 6 -0.00 0.00 -0.00 0.01 -0.03 -0.01 0.00 -0.03 -0.00 18 6 -0.07 -0.14 -0.27 0.01 -0.00 0.02 0.04 -0.04 0.07 19 6 0.01 -0.02 0.02 -0.02 0.02 -0.04 -0.08 0.04 -0.16 20 6 -0.06 0.32 0.04 -0.00 0.01 -0.00 -0.02 0.10 0.02 21 6 -0.01 -0.02 -0.02 0.02 0.01 0.05 0.07 0.01 0.17 22 6 0.14 -0.17 0.22 -0.01 -0.00 -0.02 -0.03 -0.03 -0.09 23 1 0.16 -0.17 0.23 0.00 -0.04 -0.05 -0.05 -0.29 -0.26 24 1 0.04 -0.03 -0.01 0.03 -0.03 0.07 0.22 -0.30 0.29 25 1 -0.10 0.32 0.06 -0.01 0.01 -0.01 -0.03 0.12 0.01 26 1 0.04 -0.03 -0.03 -0.03 -0.03 -0.08 -0.10 -0.25 -0.38 27 1 -0.12 -0.15 -0.27 0.03 -0.03 0.03 0.16 -0.33 0.18 28 1 0.04 0.03 -0.05 -0.19 -0.05 0.21 0.09 0.04 -0.03 29 1 0.04 0.01 -0.01 0.50 -0.09 -0.05 -0.14 0.05 0.01 30 1 0.03 0.01 -0.01 -0.16 -0.00 -0.09 0.09 -0.01 0.04 31 8 -0.00 0.00 0.00 -0.00 0.04 0.02 -0.00 -0.01 -0.01 32 1 -0.02 0.00 -0.00 -0.07 -0.04 -0.24 -0.00 0.02 0.08 33 1 -0.01 0.01 -0.00 -0.39 0.12 -0.04 0.15 -0.03 0.00 34 1 0.02 -0.00 -0.01 0.43 -0.16 -0.18 -0.12 0.06 0.06 49 50 51 A A A Frequencies -- 1052.5774 1100.4124 1101.3963 Red. masses -- 2.1082 1.6303 1.9483 Frc consts -- 1.3762 1.1631 1.3925 IR Inten -- 6.1579 7.0430 4.8032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.00 -0.01 -0.00 0.02 0.04 0.02 2 6 -0.01 -0.01 -0.03 0.00 0.00 0.01 -0.01 -0.03 -0.05 3 6 0.03 -0.00 0.02 0.02 -0.01 -0.00 -0.07 0.07 0.03 4 6 -0.03 0.01 -0.02 -0.03 0.01 0.00 0.08 -0.09 -0.02 5 6 -0.04 0.01 0.00 -0.01 -0.00 -0.03 0.00 0.03 0.02 6 6 -0.00 -0.00 0.00 -0.02 -0.00 0.01 0.01 0.05 -0.04 7 6 0.02 -0.07 0.03 0.02 0.00 -0.00 -0.10 -0.01 0.02 8 6 0.04 0.15 -0.07 -0.00 0.01 -0.00 0.03 -0.07 0.03 9 6 -0.13 0.04 -0.01 -0.01 -0.01 0.01 0.03 0.07 -0.04 10 6 -0.06 -0.14 0.07 0.02 0.01 -0.00 -0.06 -0.03 0.02 11 6 0.06 0.05 -0.03 -0.01 0.01 -0.01 0.07 -0.07 0.02 12 1 0.38 0.10 -0.07 -0.05 0.02 0.01 0.40 -0.02 -0.03 13 1 0.19 -0.41 0.16 0.06 -0.04 0.01 -0.21 0.11 -0.03 14 1 -0.14 0.04 -0.00 -0.03 -0.08 0.04 0.16 0.45 -0.23 15 1 0.40 0.21 -0.15 -0.02 0.01 -0.00 0.24 -0.03 0.01 16 1 0.25 -0.28 0.14 0.08 -0.04 0.03 -0.33 0.17 -0.11 17 6 0.01 0.00 -0.01 0.03 -0.01 0.05 0.01 0.06 0.02 18 6 0.01 -0.01 0.02 0.00 -0.10 -0.06 0.00 -0.03 -0.00 19 6 -0.02 0.00 -0.04 -0.04 0.07 -0.04 -0.00 -0.00 -0.01 20 6 -0.01 0.03 0.00 0.04 -0.01 0.08 0.01 0.01 0.02 21 6 0.02 0.00 0.04 -0.01 -0.05 -0.06 -0.00 -0.03 -0.02 22 6 -0.01 -0.01 -0.02 -0.04 0.10 -0.02 -0.02 0.02 -0.01 23 1 0.01 -0.09 -0.08 -0.02 0.43 0.20 0.00 0.05 -0.01 24 1 0.05 -0.07 0.07 0.06 -0.24 0.01 0.04 -0.13 0.01 25 1 -0.02 0.03 -0.02 0.23 -0.04 0.51 0.05 0.01 0.13 26 1 -0.02 -0.08 -0.10 -0.02 0.28 0.10 -0.00 -0.01 -0.01 27 1 0.05 -0.07 0.04 0.13 -0.45 0.07 0.08 -0.17 0.05 28 1 -0.02 0.00 0.02 -0.02 0.01 0.02 0.01 -0.12 0.04 29 1 0.13 -0.02 -0.01 0.03 0.02 -0.01 -0.08 -0.09 0.02 30 1 0.01 0.01 -0.03 0.07 -0.01 0.01 -0.17 0.09 -0.10 31 8 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 32 1 -0.02 -0.01 -0.05 -0.02 0.01 0.01 0.10 -0.05 -0.08 33 1 -0.08 0.03 -0.01 0.03 0.00 -0.01 -0.15 0.00 0.03 34 1 0.09 -0.03 -0.04 0.00 0.01 0.01 0.01 -0.07 -0.04 52 53 54 A A A Frequencies -- 1113.5135 1174.9338 1180.7283 Red. masses -- 2.3598 2.1524 2.2709 Frc consts -- 1.7239 1.7506 1.8653 IR Inten -- 0.2111 103.4114 3.3056 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.02 -0.08 -0.10 0.06 0.00 0.00 -0.01 2 6 -0.02 -0.04 -0.06 0.24 0.09 -0.09 -0.02 -0.00 0.02 3 6 -0.13 0.12 0.03 0.01 -0.01 0.01 0.05 -0.04 -0.00 4 6 0.14 -0.13 -0.00 0.02 -0.03 0.01 -0.09 -0.01 -0.02 5 6 0.01 0.06 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 6 6 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 0.16 -0.05 0.02 7 6 0.08 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 8 6 -0.03 0.04 -0.02 0.00 -0.00 -0.00 -0.01 0.05 -0.02 9 6 -0.02 -0.05 0.02 -0.00 -0.00 0.00 0.02 -0.03 0.01 10 6 0.05 0.02 -0.02 0.00 0.00 -0.00 -0.06 -0.01 0.01 11 6 -0.07 0.04 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 12 1 -0.34 -0.01 0.01 0.01 0.00 -0.00 -0.16 -0.03 0.03 13 1 0.16 -0.08 0.02 -0.01 0.01 -0.00 -0.22 0.14 -0.04 14 1 -0.12 -0.35 0.17 -0.00 -0.01 0.01 -0.04 -0.19 0.09 15 1 -0.17 0.02 0.00 0.01 0.00 -0.00 0.02 0.06 -0.03 16 1 0.29 -0.24 0.05 0.00 -0.00 0.00 -0.19 0.22 -0.06 17 6 -0.01 0.11 0.01 -0.00 0.04 0.00 -0.03 0.21 0.04 18 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.00 19 6 0.01 -0.03 0.01 0.00 -0.01 0.00 0.03 -0.08 0.01 20 6 -0.00 0.03 0.01 0.00 0.00 0.00 0.01 0.03 0.04 21 6 -0.00 -0.03 -0.02 -0.00 -0.01 -0.01 -0.02 -0.03 -0.06 22 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 23 1 -0.01 -0.09 -0.08 -0.00 -0.03 -0.03 -0.02 -0.23 -0.19 24 1 0.05 -0.13 0.01 0.01 -0.02 -0.00 -0.02 -0.01 -0.07 25 1 -0.00 0.03 0.02 0.01 0.00 0.02 0.13 0.01 0.31 26 1 0.01 -0.12 -0.05 0.00 -0.05 -0.02 0.01 -0.40 -0.21 27 1 0.07 -0.13 0.06 0.03 -0.03 0.02 0.06 -0.11 0.05 28 1 0.19 -0.11 -0.05 -0.12 -0.06 -0.06 -0.39 -0.10 -0.04 29 1 -0.18 -0.13 0.03 -0.27 -0.18 0.09 0.17 0.04 -0.04 30 1 -0.26 0.15 -0.14 -0.43 -0.20 0.14 0.16 -0.02 0.02 31 8 0.01 -0.03 0.02 -0.06 0.03 0.00 0.00 0.00 -0.00 32 1 0.16 -0.07 -0.10 -0.61 0.21 0.03 0.03 -0.01 0.02 33 1 -0.20 -0.00 0.04 0.02 0.15 -0.15 0.02 -0.01 0.01 34 1 -0.00 -0.10 -0.05 0.17 0.12 0.03 -0.02 0.01 0.00 55 56 57 A A A Frequencies -- 1183.1069 1183.5545 1204.4173 Red. masses -- 1.2546 1.1392 1.1436 Frc consts -- 1.0347 0.9402 0.9774 IR Inten -- 0.1204 0.0091 0.3489 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 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.03 0.00 0.01 -0.01 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 -0.06 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 8 6 0.02 -0.01 0.01 -0.05 -0.00 0.01 -0.01 -0.00 0.00 9 6 -0.01 -0.01 0.01 0.02 0.06 -0.03 -0.00 0.00 -0.00 10 6 0.01 0.02 -0.01 0.03 -0.04 0.01 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 12 1 0.13 0.02 -0.03 -0.19 -0.03 0.03 0.06 0.01 -0.01 13 1 -0.05 0.08 -0.03 0.31 -0.32 0.12 -0.04 0.04 -0.01 14 1 -0.06 -0.14 0.07 0.18 0.53 -0.26 0.00 0.01 -0.00 15 1 0.16 0.01 -0.02 -0.47 -0.07 0.07 -0.06 -0.01 0.01 16 1 0.02 -0.04 0.00 0.11 -0.10 0.05 0.04 -0.04 0.02 17 6 0.01 -0.07 -0.01 -0.00 0.02 0.00 -0.00 0.01 0.00 18 6 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.02 -0.05 0.02 19 6 -0.01 -0.02 -0.04 0.00 -0.02 -0.01 0.00 0.04 0.03 20 6 0.03 -0.01 0.06 0.01 0.00 0.02 -0.00 0.01 0.00 21 6 -0.02 0.06 0.00 -0.01 0.01 -0.01 -0.02 0.05 -0.02 22 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.05 -0.03 23 1 -0.00 -0.06 -0.04 -0.01 -0.05 -0.04 -0.02 -0.42 -0.30 24 1 -0.18 0.44 -0.14 -0.05 0.10 -0.04 -0.19 0.45 -0.16 25 1 0.26 -0.04 0.57 0.08 -0.01 0.19 0.00 0.01 0.01 26 1 -0.03 -0.32 -0.26 -0.01 -0.15 -0.10 0.02 0.37 0.27 27 1 -0.10 0.22 -0.09 -0.01 0.04 -0.02 0.18 -0.43 0.16 28 1 0.12 0.03 0.02 -0.03 -0.01 -0.02 -0.01 -0.00 0.00 29 1 -0.04 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 30 1 -0.06 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 31 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 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 58 59 60 A A A Frequencies -- 1208.6490 1221.7065 1269.9109 Red. masses -- 1.1567 1.3285 2.3883 Frc consts -- 0.9956 1.1682 2.2692 IR Inten -- 0.8581 8.2082 8.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.05 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.03 0.10 0.07 0.04 0.00 3 6 -0.01 0.00 -0.00 -0.04 -0.01 -0.01 -0.09 0.02 0.04 4 6 0.01 -0.00 0.00 0.05 -0.02 -0.04 0.00 -0.03 -0.03 5 6 -0.00 0.00 0.00 0.02 -0.02 0.01 -0.17 0.08 -0.00 6 6 -0.00 0.00 -0.00 -0.06 0.02 -0.01 0.20 -0.03 0.00 7 6 -0.04 0.04 -0.01 -0.00 -0.00 0.00 0.02 -0.03 0.01 8 6 0.05 0.01 -0.01 0.01 -0.02 0.01 -0.04 0.04 -0.02 9 6 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 10 6 0.04 -0.03 0.01 0.02 0.01 -0.00 -0.05 -0.03 0.02 11 6 -0.06 -0.01 0.01 -0.01 0.00 0.00 0.03 -0.00 0.00 12 1 -0.47 -0.08 0.07 0.07 0.02 -0.01 -0.25 -0.06 0.04 13 1 0.34 -0.33 0.12 0.05 -0.02 0.01 -0.19 0.11 -0.03 14 1 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 15 1 0.49 0.08 -0.08 0.05 -0.01 0.00 -0.13 0.03 -0.00 16 1 -0.34 0.33 -0.14 0.06 -0.07 0.02 -0.09 0.10 -0.04 17 6 0.00 -0.01 -0.00 -0.00 0.03 0.01 0.02 -0.09 -0.07 18 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.02 19 6 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 21 6 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.03 22 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 23 1 -0.00 -0.04 -0.03 -0.00 -0.02 -0.02 0.03 0.13 0.10 24 1 -0.03 0.08 -0.02 0.01 -0.04 0.00 -0.05 0.15 -0.02 25 1 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.06 26 1 0.00 0.05 0.03 0.00 -0.01 0.00 -0.01 0.05 0.00 27 1 0.02 -0.04 0.01 0.02 -0.03 0.01 -0.00 0.03 -0.01 28 1 0.01 -0.00 0.01 -0.21 -0.11 0.02 0.56 0.11 0.10 29 1 -0.01 0.00 0.00 0.63 0.24 -0.21 0.49 0.17 -0.14 30 1 -0.03 -0.00 0.00 -0.52 -0.22 0.16 -0.10 0.06 -0.06 31 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.00 32 1 -0.00 0.00 0.00 0.04 0.02 0.13 -0.08 0.04 0.05 33 1 0.00 -0.00 -0.00 0.13 -0.06 0.02 -0.01 0.01 -0.02 34 1 -0.00 0.00 0.00 -0.08 0.08 0.05 -0.04 0.06 0.04 61 62 63 A A A Frequencies -- 1304.6697 1314.2125 1338.3071 Red. masses -- 3.6899 4.7078 2.0013 Frc consts -- 3.7005 4.7907 2.1119 IR Inten -- 2.5806 0.1003 31.3624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 2 6 0.04 0.02 -0.01 0.02 0.01 -0.01 0.10 0.04 -0.04 3 6 -0.07 0.00 0.02 -0.02 -0.02 0.01 -0.15 -0.07 0.05 4 6 -0.00 -0.00 -0.01 -0.03 -0.01 -0.01 -0.03 0.03 -0.01 5 6 -0.02 -0.02 -0.04 -0.01 0.02 -0.00 0.10 -0.08 0.00 6 6 -0.06 -0.18 0.09 0.09 0.25 -0.11 -0.06 0.04 -0.01 7 6 -0.06 0.09 -0.04 0.08 -0.12 0.05 0.00 -0.00 0.00 8 6 0.10 0.03 -0.02 -0.15 -0.04 0.03 -0.01 -0.02 0.01 9 6 -0.02 -0.08 0.04 0.04 0.11 -0.06 0.01 0.02 -0.01 10 6 -0.07 0.08 -0.03 0.09 -0.12 0.04 0.03 -0.01 -0.00 11 6 0.10 0.04 -0.03 -0.13 -0.05 0.03 -0.04 -0.01 0.00 12 1 0.16 0.05 -0.04 -0.22 -0.07 0.05 0.13 0.03 -0.02 13 1 0.18 -0.16 0.06 -0.24 0.21 -0.08 0.05 -0.02 0.01 14 1 0.05 0.13 -0.07 -0.06 -0.16 0.09 -0.01 -0.03 0.01 15 1 -0.22 -0.02 0.04 0.32 0.04 -0.05 0.09 -0.00 -0.01 16 1 -0.11 0.14 -0.06 0.13 -0.16 0.07 0.01 -0.02 0.00 17 6 0.09 0.01 0.22 0.12 -0.04 0.21 -0.03 0.05 -0.00 18 6 -0.05 0.10 -0.07 -0.05 0.09 -0.06 0.01 -0.04 0.01 19 6 -0.01 -0.10 -0.08 -0.02 -0.10 -0.10 0.01 0.02 0.03 20 6 0.04 -0.00 0.10 0.05 -0.01 0.11 -0.02 0.00 -0.05 21 6 -0.05 0.10 -0.05 -0.05 0.12 -0.04 0.01 -0.05 -0.00 22 6 -0.02 -0.08 -0.09 -0.02 -0.10 -0.09 0.00 0.06 0.03 23 1 -0.03 -0.16 -0.14 -0.01 -0.10 -0.09 -0.02 -0.19 -0.15 24 1 0.11 -0.27 0.08 0.10 -0.22 0.08 0.02 -0.06 -0.00 25 1 -0.07 0.01 -0.15 -0.06 0.01 -0.14 0.04 -0.01 0.09 26 1 0.00 0.22 0.15 -0.00 0.28 0.17 0.01 -0.05 -0.02 27 1 -0.07 0.12 -0.07 -0.09 0.18 -0.10 -0.06 0.07 -0.03 28 1 0.43 0.10 0.13 -0.12 -0.05 0.03 0.19 0.08 0.06 29 1 0.20 0.08 -0.06 0.05 0.03 -0.02 0.32 0.26 -0.09 30 1 0.09 0.09 -0.07 0.13 0.05 -0.04 0.58 0.29 -0.29 31 8 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.03 0.01 32 1 -0.05 0.03 0.01 -0.03 0.01 -0.00 -0.14 0.06 -0.01 33 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 -0.12 0.05 -0.06 34 1 -0.03 0.03 0.03 -0.01 0.01 0.01 -0.08 0.06 0.08 64 65 66 A A A Frequencies -- 1358.3599 1360.8289 1386.6353 Red. masses -- 1.4552 1.4690 1.3068 Frc consts -- 1.5820 1.6028 1.4804 IR Inten -- 1.2859 0.6768 43.1808 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 -0.14 0.03 0.03 2 6 -0.01 -0.00 0.01 -0.02 -0.01 0.01 0.04 0.01 -0.01 3 6 0.02 0.01 -0.01 0.03 0.02 -0.01 -0.01 -0.00 0.01 4 6 -0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 5 6 -0.02 0.03 -0.01 -0.03 -0.00 -0.02 0.01 -0.04 -0.00 6 6 0.02 0.01 -0.01 -0.00 -0.05 0.02 -0.00 0.01 -0.00 7 6 -0.04 0.02 -0.01 0.09 -0.06 0.02 -0.00 0.00 -0.00 8 6 0.02 0.00 -0.00 -0.03 0.01 -0.00 -0.01 -0.00 0.00 9 6 -0.01 -0.04 0.02 0.03 0.08 -0.04 0.00 -0.00 0.00 10 6 -0.02 0.01 -0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 11 6 0.05 -0.00 -0.00 -0.09 0.00 0.01 -0.00 -0.00 -0.00 12 1 -0.25 -0.05 0.05 0.49 0.11 -0.09 -0.02 -0.00 0.00 13 1 -0.08 0.07 -0.02 0.15 -0.14 0.05 -0.02 0.02 -0.01 14 1 0.04 0.11 -0.05 -0.08 -0.24 0.12 0.01 0.03 -0.01 15 1 0.08 0.01 -0.01 -0.25 -0.02 0.03 0.05 0.01 -0.01 16 1 0.15 -0.16 0.07 -0.36 0.39 -0.16 0.03 -0.03 0.01 17 6 0.03 -0.02 0.05 0.01 0.00 0.02 -0.01 0.02 0.00 18 6 0.03 -0.10 0.01 0.01 -0.04 0.01 -0.00 0.01 -0.00 19 6 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 20 6 -0.03 0.01 -0.08 -0.02 0.00 -0.03 0.00 -0.00 -0.00 21 6 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 22 6 -0.01 0.08 0.03 -0.00 0.04 0.02 0.00 0.01 0.00 23 1 -0.03 -0.39 -0.31 -0.01 -0.18 -0.14 -0.00 -0.02 -0.01 24 1 0.09 -0.21 0.07 0.04 -0.10 0.03 0.00 -0.01 -0.00 25 1 0.11 -0.02 0.26 0.05 -0.01 0.12 -0.00 -0.00 -0.01 26 1 0.00 0.24 0.15 0.00 0.10 0.06 0.00 -0.03 -0.01 27 1 -0.20 0.47 -0.20 -0.08 0.20 -0.08 0.01 -0.03 0.01 28 1 -0.10 -0.04 -0.01 0.11 0.03 0.02 0.18 0.06 0.04 29 1 -0.06 -0.03 0.02 -0.05 -0.05 0.02 0.02 0.02 -0.01 30 1 -0.08 -0.04 0.03 -0.15 -0.06 0.06 -0.01 0.01 -0.01 31 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 32 1 0.02 -0.01 -0.00 0.03 -0.02 0.00 0.36 -0.30 -0.10 33 1 0.03 -0.01 0.01 0.04 -0.01 0.02 0.60 0.01 0.11 34 1 0.02 -0.01 -0.02 0.03 -0.02 -0.03 0.45 -0.13 -0.33 67 68 69 A A A Frequencies -- 1393.9439 1444.6310 1465.5588 Red. masses -- 1.6023 1.1063 1.0587 Frc consts -- 1.8344 1.3604 1.3397 IR Inten -- 21.0804 9.3804 15.8330 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.01 0.01 0.01 -0.00 -0.02 -0.04 0.02 2 6 -0.03 -0.02 0.02 -0.01 0.00 0.01 -0.02 0.01 0.00 3 6 0.06 0.06 -0.02 0.07 -0.05 0.03 0.02 -0.00 0.00 4 6 -0.06 0.03 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.00 -0.16 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 6 6 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.04 -0.01 0.01 -0.01 0.00 -0.00 -0.01 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 0.03 -0.02 0.01 0.01 -0.01 0.00 0.01 -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 -0.07 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.09 0.10 -0.04 -0.03 0.03 -0.01 -0.01 0.02 -0.01 14 1 0.04 0.11 -0.05 0.01 0.03 -0.01 0.01 0.02 -0.01 15 1 0.18 0.03 -0.03 0.03 0.01 -0.01 0.02 0.01 -0.00 16 1 0.07 -0.07 0.02 -0.00 0.01 -0.00 -0.00 0.01 -0.00 17 6 -0.02 0.06 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 18 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.03 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 23 1 -0.01 -0.10 -0.07 0.00 -0.01 -0.01 0.00 -0.00 -0.00 24 1 0.02 -0.08 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 25 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 26 1 0.01 -0.08 -0.03 0.00 -0.01 -0.00 0.00 0.00 0.00 27 1 0.05 -0.09 0.03 -0.00 -0.02 0.01 0.00 -0.01 0.00 28 1 0.73 0.23 0.15 0.06 0.03 -0.01 0.02 0.01 -0.00 29 1 -0.02 -0.20 0.01 -0.25 0.61 0.13 -0.05 0.08 0.02 30 1 -0.26 -0.14 0.21 -0.37 0.12 -0.59 -0.09 0.01 -0.07 31 8 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.01 -0.02 0.01 32 1 -0.07 0.08 0.04 -0.08 0.06 -0.01 0.31 -0.28 -0.16 33 1 -0.14 -0.03 0.00 0.02 -0.07 0.06 -0.04 0.49 -0.45 34 1 -0.10 0.01 0.06 -0.03 -0.11 -0.04 -0.02 0.50 0.28 70 71 72 A A A Frequencies -- 1476.8345 1477.7310 1480.3085 Red. masses -- 1.9536 1.1005 2.1522 Frc consts -- 2.5104 1.4159 2.7787 IR Inten -- 2.1269 14.8189 6.9295 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.03 -0.01 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 -0.00 -0.03 0.00 0.00 -0.00 3 6 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.00 0.01 5 6 0.01 -0.02 0.02 0.00 -0.00 0.00 -0.01 0.04 -0.01 6 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.13 0.06 7 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.10 0.02 -0.02 8 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.14 0.04 -0.01 9 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.04 -0.09 0.05 10 6 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.14 -0.05 0.01 11 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.06 0.08 -0.03 12 1 0.00 -0.01 0.00 0.00 0.00 -0.00 0.12 0.12 -0.07 13 1 0.03 -0.03 0.01 0.00 0.00 -0.00 -0.26 0.36 -0.14 14 1 -0.01 -0.04 0.02 0.00 0.00 -0.00 0.18 0.53 -0.26 15 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.38 0.14 -0.10 16 1 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.05 0.19 -0.08 17 6 -0.06 0.01 -0.12 -0.01 0.00 -0.03 -0.01 -0.00 -0.01 18 6 0.01 0.08 0.06 0.00 0.02 0.01 0.00 -0.00 0.01 19 6 0.02 -0.13 -0.03 0.01 -0.03 -0.01 -0.00 -0.01 -0.01 20 6 -0.04 0.01 -0.09 -0.01 0.00 -0.02 -0.00 0.00 -0.01 21 6 -0.03 0.13 0.01 -0.01 0.03 0.00 0.00 0.01 0.01 22 6 0.04 -0.07 0.04 0.01 -0.02 0.01 0.00 -0.01 -0.00 23 1 0.05 0.04 0.14 0.01 0.01 0.03 0.00 0.04 0.03 24 1 0.18 -0.34 0.20 0.04 -0.08 0.05 0.00 0.00 0.01 25 1 0.24 -0.04 0.52 0.05 -0.01 0.12 0.02 0.00 0.04 26 1 0.05 0.28 0.29 0.01 0.06 0.07 0.00 0.05 0.03 27 1 0.09 -0.10 0.14 0.02 -0.03 0.03 -0.01 0.02 0.00 28 1 -0.00 0.02 -0.02 0.00 0.01 -0.01 -0.15 -0.04 -0.05 29 1 0.03 -0.00 -0.01 -0.05 0.02 0.02 0.03 -0.04 -0.02 30 1 0.04 0.00 0.01 0.01 0.03 -0.06 0.08 0.01 0.04 31 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.10 -0.01 -0.26 0.22 0.05 0.66 -0.03 0.01 -0.01 33 1 0.13 0.07 -0.03 -0.32 -0.19 0.11 0.01 -0.02 0.02 34 1 -0.17 -0.17 0.01 0.41 0.37 -0.05 -0.01 -0.04 -0.02 73 74 75 A A A Frequencies -- 1527.8602 1530.1339 1611.7916 Red. masses -- 2.1308 2.2007 5.0295 Frc consts -- 2.9306 3.0358 7.6982 IR Inten -- 5.2539 13.4238 1.6670 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 4 6 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.04 0.01 0.01 5 6 -0.00 -0.01 -0.00 0.04 -0.05 -0.00 -0.03 0.01 -0.02 6 6 0.10 -0.03 0.01 -0.09 0.04 -0.01 -0.06 -0.19 0.09 7 6 -0.03 0.08 -0.04 0.02 -0.07 0.03 -0.05 0.16 -0.07 8 6 -0.10 -0.04 0.03 0.09 0.04 -0.02 -0.09 -0.14 0.07 9 6 0.07 -0.02 0.00 -0.06 0.02 -0.01 0.09 0.27 -0.13 10 6 -0.05 0.09 -0.04 0.04 -0.08 0.03 0.00 -0.17 0.08 11 6 -0.08 -0.04 0.03 0.07 0.04 -0.02 0.12 0.10 -0.06 12 1 0.36 0.02 -0.04 -0.32 -0.02 0.04 -0.28 0.04 0.01 13 1 0.27 -0.22 0.08 -0.23 0.18 -0.06 -0.22 0.03 0.00 14 1 0.09 -0.03 0.01 -0.08 0.01 0.00 -0.14 -0.40 0.20 15 1 0.36 0.03 -0.04 -0.32 -0.03 0.04 0.16 -0.11 0.04 16 1 0.27 -0.21 0.08 -0.23 0.17 -0.07 0.25 -0.13 0.05 17 6 -0.02 0.09 0.01 -0.02 0.11 0.01 0.05 -0.01 0.11 18 6 0.03 -0.05 0.05 0.04 -0.05 0.06 -0.05 0.06 -0.07 19 6 -0.01 -0.06 -0.07 -0.01 -0.08 -0.08 0.04 0.02 0.10 20 6 -0.02 0.07 0.01 -0.02 0.08 0.01 -0.07 0.01 -0.16 21 6 0.04 -0.07 0.05 0.05 -0.08 0.06 0.05 -0.04 0.09 22 6 -0.02 -0.04 -0.07 -0.02 -0.05 -0.07 -0.03 -0.04 -0.08 23 1 -0.01 0.27 0.15 -0.01 0.31 0.18 -0.02 0.14 0.05 24 1 -0.11 0.29 -0.07 -0.12 0.32 -0.08 -0.01 0.11 0.04 25 1 -0.01 0.08 0.02 -0.01 0.09 0.03 0.11 -0.02 0.25 26 1 -0.00 0.27 0.16 -0.00 0.31 0.19 0.04 -0.11 0.02 27 1 -0.09 0.26 -0.06 -0.10 0.29 -0.06 0.04 -0.16 0.01 28 1 0.05 0.01 -0.00 0.08 0.02 0.03 -0.08 -0.02 -0.03 29 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.03 -0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 31 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 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 76 77 78 A A A Frequencies -- 1612.3959 1635.9745 1639.0847 Red. masses -- 5.0868 5.2894 5.3481 Frc consts -- 7.7918 8.3409 8.4655 IR Inten -- 0.6529 5.8747 2.4310 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 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.06 0.04 0.01 -0.04 -0.02 -0.01 -0.00 -0.01 -0.00 5 6 -0.03 -0.03 -0.00 0.06 0.00 0.01 0.01 0.03 0.01 6 6 -0.03 -0.11 0.05 -0.16 0.03 -0.01 -0.10 0.03 -0.01 7 6 -0.03 0.09 -0.04 0.21 -0.11 0.04 0.13 -0.08 0.03 8 6 -0.05 -0.08 0.04 -0.24 0.01 0.02 -0.15 0.01 0.01 9 6 0.05 0.15 -0.07 0.12 -0.02 0.00 0.07 -0.02 0.00 10 6 -0.00 -0.09 0.04 -0.20 0.11 -0.03 -0.13 0.07 -0.02 11 6 0.07 0.06 -0.03 0.25 -0.01 -0.02 0.16 -0.01 -0.01 12 1 -0.15 0.02 0.00 -0.33 -0.11 0.08 -0.20 -0.07 0.05 13 1 -0.12 0.01 0.00 0.14 -0.24 0.10 0.09 -0.15 0.06 14 1 -0.08 -0.23 0.11 0.12 -0.06 0.01 0.08 -0.03 0.00 15 1 0.09 -0.06 0.02 0.29 0.10 -0.08 0.18 0.07 -0.05 16 1 0.15 -0.08 0.03 -0.16 0.25 -0.12 -0.11 0.17 -0.08 17 6 -0.10 0.03 -0.19 -0.03 0.10 0.01 0.03 -0.18 -0.03 18 6 0.08 -0.10 0.13 0.04 -0.14 0.02 -0.07 0.23 -0.02 19 6 -0.06 -0.04 -0.17 -0.01 0.14 0.06 0.02 -0.21 -0.09 20 6 0.13 -0.02 0.29 0.01 -0.07 -0.01 -0.02 0.11 0.03 21 6 -0.08 0.06 -0.15 -0.04 0.15 -0.01 0.07 -0.23 0.01 22 6 0.04 0.08 0.14 0.02 -0.15 -0.06 -0.02 0.23 0.10 23 1 0.03 -0.25 -0.08 0.03 0.15 0.16 -0.04 -0.25 -0.26 24 1 0.01 -0.18 -0.08 0.08 -0.15 0.10 -0.13 0.22 -0.16 25 1 -0.19 0.03 -0.43 0.02 -0.08 -0.01 -0.03 0.13 0.01 26 1 -0.06 0.21 -0.01 -0.02 -0.13 -0.13 0.04 0.20 0.21 27 1 -0.07 0.28 -0.01 -0.08 0.15 -0.10 0.13 -0.25 0.16 28 1 -0.08 0.01 -0.05 0.07 0.00 0.02 -0.01 -0.01 0.00 29 1 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.06 0.01 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 31 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 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 79 80 81 A A A Frequencies -- 1676.4266 1777.4444 2970.0895 Red. masses -- 7.4236 10.1294 1.0723 Frc consts -- 12.2922 18.8551 5.5733 IR Inten -- 0.3677 154.0265 25.6637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 -0.03 0.01 0.00 -0.00 0.00 2 6 -0.02 0.01 -0.01 -0.29 0.63 -0.19 -0.00 0.00 -0.00 3 6 -0.09 -0.03 -0.01 0.04 -0.02 -0.00 -0.03 0.01 -0.07 4 6 0.43 0.29 0.10 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 5 6 -0.37 -0.34 -0.11 0.02 -0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.07 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.03 -0.05 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.01 -0.04 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.05 0.05 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.04 -0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.03 -0.05 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.06 -0.06 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.03 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.01 0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.04 0.04 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.04 0.07 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.01 0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 1 0.01 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 0.02 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.54 0.08 -0.05 0.06 0.04 0.01 0.00 -0.01 -0.00 29 1 -0.11 -0.03 0.01 -0.05 -0.17 0.01 0.30 -0.03 0.94 30 1 0.26 0.05 0.02 -0.12 -0.14 0.19 0.03 -0.11 -0.07 31 8 0.00 -0.01 0.00 0.18 -0.42 0.12 0.00 -0.00 0.00 32 1 -0.01 0.01 0.01 -0.21 0.14 0.02 -0.01 -0.01 0.00 33 1 -0.01 -0.02 0.01 0.11 -0.09 0.09 -0.00 0.01 0.01 34 1 0.01 -0.01 -0.01 0.14 -0.13 -0.12 -0.02 0.02 -0.04 82 83 84 A A A Frequencies -- 3027.3483 3067.8130 3082.4285 Red. masses -- 1.0379 1.0850 1.0976 Frc consts -- 5.6044 6.0166 6.1445 IR Inten -- 2.9392 7.4441 8.3159 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.01 0.00 0.01 -0.03 -0.02 -0.08 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 0.01 0.02 -0.07 -0.04 0.00 -0.01 -0.01 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 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 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 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 0.01 0.00 0.00 0.00 28 1 -0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 -0.01 -0.00 29 1 -0.02 0.00 -0.04 0.04 -0.02 0.10 0.01 -0.00 0.04 30 1 0.01 -0.04 -0.02 -0.24 0.86 0.38 -0.04 0.14 0.06 31 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.19 -0.33 0.09 -0.03 -0.04 0.02 0.06 0.09 -0.05 33 1 -0.04 0.47 0.54 0.01 -0.05 -0.05 -0.05 0.44 0.47 34 1 -0.22 0.23 -0.47 -0.06 0.06 -0.12 0.30 -0.32 0.59 85 86 87 A A A Frequencies -- 3135.3607 3157.9631 3158.2439 Red. masses -- 1.1022 1.0852 1.0852 Frc consts -- 6.3836 6.3763 6.3773 IR Inten -- 11.3467 2.4320 1.5353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.03 -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 -0.00 -0.00 0.00 0.01 0.01 -0.01 8 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.04 0.02 9 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.04 0.01 -0.00 10 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.03 -0.02 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 12 1 0.00 -0.00 0.00 0.01 -0.04 0.02 -0.05 0.22 -0.10 13 1 0.00 0.00 -0.00 0.07 0.06 -0.03 -0.40 -0.33 0.19 14 1 -0.00 0.00 -0.00 -0.08 0.03 -0.01 0.52 -0.16 0.03 15 1 0.00 -0.00 0.00 0.02 -0.07 0.03 -0.11 0.45 -0.21 16 1 0.00 0.00 -0.00 0.03 0.02 -0.01 -0.16 -0.13 0.08 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 0.01 0.01 0.03 0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.02 0.03 -0.04 -0.00 0.00 -0.01 20 6 0.00 -0.00 -0.00 0.01 -0.04 -0.01 0.00 -0.01 -0.00 21 6 -0.00 -0.00 -0.00 0.01 0.02 0.03 0.00 0.00 0.01 22 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 23 1 0.00 -0.00 0.00 0.11 -0.13 0.17 0.02 -0.02 0.03 24 1 0.00 0.00 0.00 -0.12 -0.19 -0.38 -0.02 -0.03 -0.06 25 1 -0.00 0.00 0.00 -0.10 0.48 0.07 -0.02 0.08 0.01 26 1 -0.00 0.00 -0.00 0.25 -0.31 0.41 0.04 -0.05 0.07 27 1 0.00 0.00 0.00 -0.09 -0.16 -0.32 -0.01 -0.03 -0.05 28 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.05 0.01 29 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 30 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.46 0.76 -0.23 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.02 0.13 0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 34 1 -0.14 0.13 -0.28 -0.00 0.00 -0.00 -0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 3164.2700 3165.5650 3169.7409 Red. masses -- 1.0873 1.0878 1.0878 Frc consts -- 6.4144 6.4224 6.4397 IR Inten -- 1.1277 3.6020 10.9962 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 0.01 -0.02 -0.00 0.02 -0.07 -0.01 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 0.02 -0.01 0.01 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.01 -0.04 0.02 -0.01 0.02 -0.01 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.03 -0.03 0.02 0.01 0.01 -0.01 11 6 0.00 -0.00 0.00 -0.01 0.03 -0.01 0.00 -0.01 0.01 12 1 -0.00 0.01 -0.01 0.07 -0.31 0.14 -0.03 0.14 -0.06 13 1 -0.02 -0.01 0.01 0.40 0.33 -0.19 -0.13 -0.11 0.06 14 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.14 0.05 -0.01 15 1 0.00 -0.02 0.01 -0.12 0.50 -0.23 0.05 -0.22 0.10 16 1 0.01 0.01 -0.01 -0.28 -0.23 0.14 -0.06 -0.05 0.03 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.01 0.02 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.02 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.01 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.02 -0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.22 0.25 -0.34 -0.01 0.01 -0.02 -0.01 0.01 -0.01 24 1 0.15 0.25 0.50 0.01 0.01 0.03 0.00 0.01 0.02 25 1 0.02 -0.11 -0.02 0.00 -0.01 -0.00 -0.00 0.01 0.00 26 1 0.19 -0.23 0.32 0.01 -0.01 0.02 0.01 -0.01 0.02 27 1 -0.12 -0.20 -0.41 -0.00 -0.01 -0.02 0.00 0.00 0.01 28 1 0.01 -0.03 -0.01 -0.08 0.27 0.04 -0.25 0.87 0.14 29 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 30 1 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.04 0.02 31 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -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 91 92 93 A A A Frequencies -- 3173.3240 3176.6011 3178.9871 Red. masses -- 1.0908 1.0907 1.0939 Frc consts -- 6.4719 6.4843 6.5132 IR Inten -- 11.8693 11.9418 22.6147 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 -0.02 -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 -0.03 -0.03 0.02 0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 -0.05 0.02 -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 -0.01 0.04 -0.02 0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 0.12 -0.50 0.22 -0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 0.02 0.03 -0.01 0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 0.59 -0.18 0.04 0.00 -0.00 0.00 15 1 -0.00 0.01 -0.00 0.03 -0.14 0.07 -0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 0.35 0.28 -0.17 -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 -0.02 -0.05 -0.00 -0.00 -0.00 -0.01 -0.02 -0.04 19 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.03 20 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 21 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.03 22 6 0.02 -0.02 0.03 0.00 -0.00 0.00 -0.02 0.03 -0.03 23 1 -0.24 0.28 -0.38 -0.00 0.00 -0.00 0.26 -0.30 0.40 24 1 0.02 0.02 0.05 0.00 0.00 0.00 0.11 0.19 0.38 25 1 -0.11 0.57 0.09 0.00 -0.00 -0.00 0.02 -0.11 -0.02 26 1 0.06 -0.08 0.10 0.00 -0.00 0.00 0.22 -0.27 0.36 27 1 0.14 0.25 0.51 0.00 0.00 0.01 0.11 0.20 0.40 28 1 0.01 -0.02 -0.00 -0.06 0.20 0.03 0.00 -0.01 -0.00 29 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 31 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 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 94 95 96 A A A Frequencies -- 3182.1546 3187.1152 3187.8324 Red. masses -- 1.0930 1.0976 1.0972 Frc consts -- 6.5207 6.5686 6.5694 IR Inten -- 16.9339 13.2220 11.4694 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 -0.01 -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 -0.04 -0.03 0.02 -0.00 -0.00 0.00 0.03 0.02 -0.01 8 6 0.01 -0.03 0.01 0.00 -0.00 0.00 -0.01 0.04 -0.02 9 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.01 -0.00 10 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 -0.03 -0.02 0.01 11 6 0.01 -0.05 0.02 -0.00 0.00 -0.00 0.01 -0.03 0.01 12 1 -0.13 0.52 -0.23 0.01 -0.03 0.01 -0.08 0.32 -0.14 13 1 0.29 0.23 -0.13 -0.03 -0.02 0.01 0.31 0.25 -0.14 14 1 0.07 -0.02 0.01 -0.05 0.01 -0.00 0.50 -0.16 0.03 15 1 -0.07 0.29 -0.13 -0.01 0.04 -0.02 0.10 -0.41 0.19 16 1 0.44 0.36 -0.22 0.03 0.03 -0.02 -0.31 -0.25 0.15 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 0.01 0.01 0.02 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 0.02 -0.02 0.03 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 -0.01 -0.00 21 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.00 0.00 -0.00 23 1 0.00 -0.00 0.00 0.15 -0.17 0.23 0.01 -0.02 0.02 24 1 -0.00 -0.00 -0.00 0.13 0.21 0.43 0.01 0.02 0.04 25 1 0.00 -0.00 -0.00 -0.12 0.59 0.09 -0.01 0.06 0.01 26 1 0.00 -0.00 0.00 -0.19 0.23 -0.32 -0.02 0.02 -0.03 27 1 -0.00 -0.00 -0.00 -0.06 -0.11 -0.22 -0.01 -0.01 -0.02 28 1 -0.04 0.13 0.02 -0.00 0.01 0.00 0.02 -0.06 -0.01 29 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 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 ------------------- - 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 8 and mass 15.99491 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 236.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4093.438595 5469.044499 8775.958814 X 0.999958 -0.008597 0.003209 Y 0.008602 0.999962 -0.001566 Z -0.003196 0.001594 0.999994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02116 0.01584 0.00987 Rotational constants (GHZ): 0.44089 0.32999 0.20565 Zero-point vibrational energy 731704.9 (Joules/Mol) 174.88167 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.92 46.30 65.88 77.74 92.85 (Kelvin) 99.25 152.23 163.71 257.71 319.90 337.70 395.55 421.31 459.89 597.51 602.68 628.28 662.63 683.71 688.70 813.24 893.81 905.31 914.76 926.59 954.32 1023.80 1030.45 1060.00 1105.18 1132.37 1154.98 1214.65 1232.13 1238.45 1301.49 1327.37 1348.35 1368.96 1376.72 1416.05 1418.47 1438.17 1442.19 1465.80 1467.81 1500.37 1510.71 1514.42 1583.25 1584.66 1602.10 1690.47 1698.80 1702.23 1702.87 1732.89 1738.98 1757.76 1827.12 1877.13 1890.86 1925.53 1954.38 1957.93 1995.06 2005.57 2078.50 2108.61 2124.84 2126.13 2129.83 2198.25 2201.52 2319.01 2319.88 2353.80 2358.28 2412.00 2557.35 4273.30 4355.68 4413.90 4434.93 4511.08 4543.60 4544.01 4552.68 4554.54 4560.55 4565.71 4570.42 4573.85 4578.41 4585.55 4586.58 Zero-point correction= 0.278692 (Hartree/Particle) Thermal correction to Energy= 0.294999 Thermal correction to Enthalpy= 0.295944 Thermal correction to Gibbs Free Energy= 0.232087 Sum of electronic and zero-point Energies= -732.591384 Sum of electronic and thermal Energies= -732.575076 Sum of electronic and thermal Enthalpies= -732.574132 Sum of electronic and thermal Free Energies= -732.637988 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 185.115 62.018 134.398 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.279 Rotational 0.889 2.981 33.640 Vibrational 183.337 56.056 58.478 Vibration 1 0.593 1.985 6.139 Vibration 2 0.594 1.983 5.690 Vibration 3 0.595 1.979 4.991 Vibration 4 0.596 1.976 4.664 Vibration 5 0.597 1.971 4.314 Vibration 6 0.598 1.969 4.182 Vibration 7 0.605 1.945 3.344 Vibration 8 0.607 1.938 3.203 Vibration 9 0.629 1.868 2.338 Vibration 10 0.648 1.807 1.940 Vibration 11 0.655 1.788 1.843 Vibration 12 0.677 1.720 1.565 Vibration 13 0.688 1.687 1.458 Vibration 14 0.706 1.636 1.312 Vibration 15 0.779 1.437 0.908 Vibration 16 0.782 1.429 0.896 Vibration 17 0.797 1.390 0.837 Vibration 18 0.818 1.338 0.765 Vibration 19 0.832 1.305 0.723 Vibration 20 0.835 1.297 0.714 Vibration 21 0.921 1.106 0.513 Q Log10(Q) Ln(Q) Total Bot 0.176810-106 -106.752494 -245.806701 Total V=0 0.273319D+22 21.436669 49.359755 Vib (Bot) 0.247093-121 -121.607140 -280.010788 Vib (Bot) 1 0.806947D+01 0.906845 2.088088 Vib (Bot) 2 0.643338D+01 0.808439 1.861500 Vib (Bot) 3 0.451651D+01 0.654803 1.507739 Vib (Bot) 4 0.382417D+01 0.582537 1.341342 Vib (Bot) 5 0.319822D+01 0.504908 1.162594 Vib (Bot) 6 0.299010D+01 0.475686 1.095308 Vib (Bot) 7 0.193737D+01 0.287213 0.661333 Vib (Bot) 8 0.179850D+01 0.254910 0.586953 Vib (Bot) 9 0.112168D+01 0.049867 0.114824 Vib (Bot) 10 0.888773D+00 -0.051209 -0.117913 Vib (Bot) 11 0.837409D+00 -0.077062 -0.177443 Vib (Bot) 12 0.701192D+00 -0.154163 -0.354974 Vib (Bot) 13 0.652046D+00 -0.185722 -0.427640 Vib (Bot) 14 0.588237D+00 -0.230447 -0.530625 Vib (Bot) 15 0.424325D+00 -0.372302 -0.857256 Vib (Bot) 16 0.419537D+00 -0.377230 -0.868604 Vib (Bot) 17 0.396926D+00 -0.401291 -0.924007 Vib (Bot) 18 0.369149D+00 -0.432799 -0.996556 Vib (Bot) 19 0.353390D+00 -0.451746 -1.040183 Vib (Bot) 20 0.349797D+00 -0.456183 -1.050401 Vib (Bot) 21 0.273569D+00 -0.562933 -1.296200 Vib (V=0) 0.381965D+07 6.582023 15.155668 Vib (V=0) 1 0.858495D+01 0.933738 2.150010 Vib (V=0) 2 0.695278D+01 0.842158 1.939142 Vib (V=0) 3 0.504410D+01 0.702784 1.618219 Vib (V=0) 4 0.435672D+01 0.639160 1.471719 Vib (V=0) 5 0.373707D+01 0.572531 1.318301 Vib (V=0) 6 0.353162D+01 0.547974 1.261757 Vib (V=0) 7 0.250085D+01 0.398088 0.916632 Vib (V=0) 8 0.236671D+01 0.374145 0.861500 Vib (V=0) 9 0.172807D+01 0.237561 0.547005 Vib (V=0) 10 0.151976D+01 0.181776 0.418555 Vib (V=0) 11 0.147532D+01 0.168887 0.388876 Vib (V=0) 12 0.136120D+01 0.133923 0.308368 Vib (V=0) 13 0.132168D+01 0.121128 0.278906 Vib (V=0) 14 0.127203D+01 0.104496 0.240610 Vib (V=0) 15 0.115578D+01 0.062876 0.144778 Vib (V=0) 16 0.115270D+01 0.061715 0.142103 Vib (V=0) 17 0.113840D+01 0.056293 0.129621 Vib (V=0) 18 0.112151D+01 0.049802 0.114673 Vib (V=0) 19 0.111228D+01 0.046213 0.106410 Vib (V=0) 20 0.111021D+01 0.045406 0.104551 Vib (V=0) 21 0.106995D+01 0.029362 0.067610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.142611D+09 8.154153 18.775632 Rotational 0.501756D+07 6.700493 15.428455 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011683 -0.000011138 0.000005768 2 6 0.000041739 -0.000007324 -0.000005930 3 6 -0.000022641 0.000003657 -0.000021526 4 6 0.000002867 0.000000917 0.000017656 5 6 -0.000009089 0.000008078 0.000004664 6 6 -0.000021876 0.000012173 -0.000014805 7 6 0.000026964 -0.000009538 -0.000025999 8 6 0.000006586 -0.000008577 0.000035894 9 6 -0.000034069 0.000016738 -0.000006652 10 6 0.000023678 -0.000008388 -0.000022872 11 6 0.000005195 0.000001320 0.000023230 12 1 0.000003145 -0.000000893 -0.000002002 13 1 -0.000001243 0.000001072 0.000001496 14 1 0.000005152 -0.000002435 0.000001323 15 1 -0.000001825 0.000000525 -0.000007304 16 1 -0.000005997 0.000002775 0.000005127 17 6 0.000013163 -0.000062364 -0.000030885 18 6 -0.000050138 0.000018544 0.000025998 19 6 0.000047837 0.000033590 0.000004333 20 6 0.000003950 -0.000049474 -0.000027510 21 6 -0.000048875 0.000019030 0.000022644 22 6 0.000038289 0.000027566 0.000008898 23 1 -0.000007603 -0.000001196 0.000001701 24 1 0.000004690 -0.000001137 -0.000002160 25 1 -0.000000274 0.000005601 0.000002871 26 1 -0.000005065 -0.000002913 -0.000000680 27 1 0.000008682 -0.000000410 -0.000002434 28 1 0.000000168 -0.000001641 -0.000003028 29 1 0.000002551 0.000001189 0.000006016 30 1 0.000001772 0.000000037 -0.000000066 31 8 -0.000020016 0.000007678 0.000006948 32 1 0.000000837 0.000000957 0.000000915 33 1 0.000000721 0.000003083 -0.000000472 34 1 0.000002409 0.000002900 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062364 RMS 0.000017810 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032304 RMS 0.000008558 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 --- 0.00081 0.00118 0.00156 0.00335 0.00868 Eigenvalues --- 0.01597 0.01631 0.01700 0.01708 0.01730 Eigenvalues --- 0.01765 0.01793 0.02186 0.02270 0.02334 Eigenvalues --- 0.02368 0.02451 0.02492 0.02534 0.02625 Eigenvalues --- 0.02657 0.02765 0.02796 0.02826 0.02875 Eigenvalues --- 0.02901 0.03032 0.04099 0.04832 0.05324 Eigenvalues --- 0.05577 0.08144 0.10886 0.10906 0.10973 Eigenvalues --- 0.11430 0.11549 0.11860 0.11956 0.12003 Eigenvalues --- 0.12355 0.12356 0.12691 0.12723 0.12761 Eigenvalues --- 0.12849 0.13325 0.16472 0.17612 0.18382 Eigenvalues --- 0.18805 0.19184 0.19429 0.19572 0.19590 Eigenvalues --- 0.19598 0.19843 0.20477 0.21394 0.23654 Eigenvalues --- 0.24625 0.27676 0.28149 0.28840 0.30441 Eigenvalues --- 0.30865 0.32061 0.32452 0.33089 0.33390 Eigenvalues --- 0.33928 0.34149 0.34722 0.35235 0.35301 Eigenvalues --- 0.35454 0.35471 0.35605 0.35653 0.35661 Eigenvalues --- 0.35706 0.35808 0.35905 0.36365 0.40681 Eigenvalues --- 0.40836 0.40943 0.41712 0.45450 0.45490 Eigenvalues --- 0.45805 0.45864 0.50210 0.50251 0.59297 Eigenvalues --- 0.83645 Angle between quadratic step and forces= 78.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057759 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86136 -0.00001 0.00000 -0.00002 -0.00002 2.86134 R2 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 R3 2.06843 0.00000 0.00000 0.00002 0.00002 2.06845 R4 2.06538 -0.00000 0.00000 -0.00002 -0.00002 2.06536 R5 2.88980 -0.00001 0.00000 -0.00010 -0.00010 2.88971 R6 2.28569 0.00002 0.00000 0.00004 0.00004 2.28573 R7 2.82759 0.00001 0.00000 0.00003 0.00003 2.82761 R8 2.08080 -0.00000 0.00000 -0.00002 -0.00002 2.08078 R9 2.06453 0.00000 0.00000 0.00002 0.00002 2.06455 R10 2.53633 -0.00000 0.00000 -0.00002 -0.00002 2.53631 R11 2.04809 -0.00000 0.00000 -0.00000 -0.00000 2.04809 R12 2.81522 -0.00001 0.00000 -0.00003 -0.00003 2.81518 R13 2.82108 0.00000 0.00000 0.00001 0.00001 2.82109 R14 2.64806 -0.00002 0.00000 -0.00007 -0.00007 2.64799 R15 2.64714 0.00001 0.00000 0.00007 0.00007 2.64721 R16 2.62547 0.00002 0.00000 0.00007 0.00007 2.62554 R17 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R18 2.62962 -0.00002 0.00000 -0.00007 -0.00007 2.62954 R19 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R20 2.62878 0.00002 0.00000 0.00008 0.00008 2.62885 R21 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R22 2.62612 -0.00002 0.00000 -0.00006 -0.00006 2.62605 R23 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R24 2.04692 0.00000 0.00000 0.00001 0.00001 2.04693 R25 2.64252 -0.00003 0.00000 -0.00015 -0.00015 2.64237 R26 2.64570 0.00002 0.00000 0.00013 0.00013 2.64583 R27 2.63016 0.00003 0.00000 0.00014 0.00014 2.63029 R28 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R29 2.62718 -0.00003 0.00000 -0.00013 -0.00013 2.62705 R30 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 R31 2.63116 0.00003 0.00000 0.00013 0.00013 2.63129 R32 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R33 2.62542 -0.00003 0.00000 -0.00012 -0.00012 2.62529 R34 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R35 2.04784 0.00000 0.00000 0.00001 0.00001 2.04785 A1 1.92083 -0.00000 0.00000 -0.00002 -0.00002 1.92081 A2 1.90490 -0.00000 0.00000 -0.00009 -0.00009 1.90481 A3 1.94058 0.00000 0.00000 0.00015 0.00015 1.94073 A4 1.90456 -0.00000 0.00000 -0.00011 -0.00011 1.90446 A5 1.92438 0.00000 0.00000 0.00006 0.00006 1.92444 A6 1.86747 -0.00000 0.00000 0.00000 0.00000 1.86747 A7 2.02042 0.00001 0.00000 0.00007 0.00007 2.02049 A8 2.12518 -0.00001 0.00000 -0.00007 -0.00007 2.12511 A9 2.13756 -0.00000 0.00000 0.00000 0.00000 2.13756 A10 1.98222 0.00000 0.00000 0.00002 0.00002 1.98223 A11 1.83443 0.00001 0.00000 0.00014 0.00014 1.83457 A12 1.90352 -0.00000 0.00000 -0.00007 -0.00007 1.90344 A13 1.93608 -0.00001 0.00000 -0.00005 -0.00005 1.93603 A14 1.96179 0.00000 0.00000 -0.00001 -0.00001 1.96178 A15 1.83596 -0.00000 0.00000 -0.00002 -0.00002 1.83594 A16 2.21880 0.00001 0.00000 0.00004 0.00004 2.21884 A17 1.99760 -0.00001 0.00000 -0.00003 -0.00003 1.99757 A18 2.06596 -0.00000 0.00000 -0.00001 -0.00001 2.06595 A19 2.09988 0.00000 0.00000 0.00002 0.00002 2.09990 A20 2.13886 0.00002 0.00000 0.00007 0.00007 2.13892 A21 2.04445 -0.00002 0.00000 -0.00008 -0.00008 2.04436 A22 2.11608 0.00001 0.00000 0.00006 0.00006 2.11613 A23 2.10652 -0.00001 0.00000 -0.00004 -0.00004 2.10648 A24 2.06055 0.00000 0.00000 -0.00002 -0.00002 2.06053 A25 2.11079 0.00000 0.00000 0.00001 0.00001 2.11081 A26 2.08407 0.00001 0.00000 0.00009 0.00009 2.08415 A27 2.08813 -0.00001 0.00000 -0.00010 -0.00010 2.08803 A28 2.09991 0.00000 0.00000 0.00001 0.00001 2.09991 A29 2.08761 -0.00001 0.00000 -0.00009 -0.00009 2.08752 A30 2.09560 0.00001 0.00000 0.00008 0.00008 2.09568 A31 2.08411 -0.00000 0.00000 -0.00002 -0.00002 2.08409 A32 2.09937 0.00001 0.00000 0.00008 0.00008 2.09945 A33 2.09966 -0.00000 0.00000 -0.00006 -0.00006 2.09960 A34 2.09916 0.00000 0.00000 0.00001 0.00001 2.09917 A35 2.09575 -0.00000 0.00000 -0.00004 -0.00004 2.09571 A36 2.08827 0.00000 0.00000 0.00003 0.00003 2.08830 A37 2.11162 -0.00000 0.00000 0.00000 0.00000 2.11163 A38 2.08537 -0.00000 0.00000 -0.00002 -0.00002 2.08536 A39 2.08613 0.00000 0.00000 0.00001 0.00001 2.08614 A40 2.11888 0.00003 0.00000 0.00019 0.00019 2.11906 A41 2.10047 -0.00003 0.00000 -0.00020 -0.00020 2.10028 A42 2.06381 0.00000 0.00000 0.00001 0.00001 2.06382 A43 2.11099 -0.00000 0.00000 -0.00001 -0.00001 2.11098 A44 2.08153 0.00001 0.00000 0.00011 0.00011 2.08164 A45 2.09053 -0.00001 0.00000 -0.00010 -0.00010 2.09043 A46 2.09694 0.00000 0.00000 0.00001 0.00001 2.09695 A47 2.09002 -0.00001 0.00000 -0.00009 -0.00009 2.08994 A48 2.09621 0.00001 0.00000 0.00008 0.00008 2.09629 A49 2.08610 -0.00000 0.00000 -0.00000 -0.00000 2.08610 A50 2.09866 0.00001 0.00000 0.00008 0.00008 2.09874 A51 2.09840 -0.00001 0.00000 -0.00007 -0.00007 2.09833 A52 2.09854 -0.00000 0.00000 -0.00001 -0.00001 2.09853 A53 2.09522 -0.00001 0.00000 -0.00007 -0.00007 2.09515 A54 2.08942 0.00001 0.00000 0.00008 0.00008 2.08950 A55 2.10982 0.00000 0.00000 -0.00000 -0.00000 2.10982 A56 2.08243 -0.00001 0.00000 -0.00008 -0.00008 2.08235 A57 2.09092 0.00001 0.00000 0.00008 0.00008 2.09101 D1 2.92998 0.00000 0.00000 -0.00094 -0.00094 2.92904 D2 -0.20344 0.00000 0.00000 -0.00106 -0.00106 -0.20450 D3 -1.26356 -0.00000 0.00000 -0.00114 -0.00114 -1.26470 D4 1.88621 -0.00000 0.00000 -0.00126 -0.00126 1.88495 D5 0.79249 -0.00000 0.00000 -0.00110 -0.00110 0.79139 D6 -2.34093 -0.00000 0.00000 -0.00122 -0.00122 -2.34215 D7 2.92542 0.00000 0.00000 0.00075 0.00075 2.92617 D8 -1.23842 -0.00000 0.00000 0.00079 0.00079 -1.23763 D9 0.72268 0.00000 0.00000 0.00081 0.00081 0.72349 D10 -0.22441 0.00000 0.00000 0.00087 0.00087 -0.22354 D11 1.89493 -0.00000 0.00000 0.00091 0.00091 1.89585 D12 -2.42715 0.00000 0.00000 0.00093 0.00093 -2.42622 D13 -2.38530 0.00000 0.00000 0.00078 0.00078 -2.38452 D14 0.71164 0.00000 0.00000 0.00078 0.00078 0.71242 D15 1.83636 -0.00000 0.00000 0.00062 0.00062 1.83699 D16 -1.34988 -0.00000 0.00000 0.00062 0.00062 -1.34926 D17 -0.21371 0.00000 0.00000 0.00069 0.00069 -0.21302 D18 2.88323 0.00000 0.00000 0.00069 0.00069 2.88392 D19 3.05888 -0.00000 0.00000 -0.00002 -0.00002 3.05886 D20 -0.08151 0.00000 0.00000 0.00007 0.00007 -0.08144 D21 -0.03653 -0.00000 0.00000 -0.00001 -0.00001 -0.03654 D22 3.10627 0.00000 0.00000 0.00007 0.00007 3.10634 D23 -0.63210 0.00000 0.00000 0.00034 0.00034 -0.63176 D24 2.50010 0.00001 0.00000 0.00041 0.00041 2.50051 D25 2.50835 0.00000 0.00000 0.00027 0.00027 2.50861 D26 -0.64263 0.00000 0.00000 0.00033 0.00033 -0.64231 D27 -1.00409 -0.00000 0.00000 -0.00002 -0.00002 -1.00411 D28 2.14585 0.00000 0.00000 0.00001 0.00001 2.14587 D29 2.13867 0.00000 0.00000 0.00006 0.00006 2.13873 D30 -0.99457 0.00000 0.00000 0.00010 0.00010 -0.99448 D31 3.11217 0.00000 0.00000 0.00002 0.00002 3.11219 D32 -0.05061 0.00000 0.00000 -0.00001 -0.00001 -0.05062 D33 -0.02028 -0.00000 0.00000 -0.00004 -0.00004 -0.02032 D34 3.10013 -0.00000 0.00000 -0.00007 -0.00007 3.10006 D35 -3.10873 -0.00000 0.00000 -0.00003 -0.00003 -3.10876 D36 0.02152 -0.00000 0.00000 -0.00005 -0.00005 0.02148 D37 0.02377 0.00000 0.00000 0.00003 0.00003 0.02380 D38 -3.12916 0.00000 0.00000 0.00001 0.00001 -3.12915 D39 0.00563 0.00000 0.00000 0.00003 0.00003 0.00566 D40 3.13442 0.00000 0.00000 0.00003 0.00003 3.13445 D41 -3.11474 0.00000 0.00000 0.00006 0.00006 -3.11468 D42 0.01405 0.00000 0.00000 0.00006 0.00006 0.01411 D43 0.00611 0.00000 0.00000 -0.00000 -0.00000 0.00610 D44 3.13747 -0.00000 0.00000 -0.00002 -0.00002 3.13745 D45 -3.12263 0.00000 0.00000 -0.00000 -0.00000 -3.12263 D46 0.00874 -0.00000 0.00000 -0.00002 -0.00002 0.00872 D47 -0.00265 -0.00000 0.00000 -0.00001 -0.00001 -0.00266 D48 3.13854 -0.00000 0.00000 -0.00002 -0.00002 3.13852 D49 -3.13401 0.00000 0.00000 0.00001 0.00001 -3.13401 D50 0.00718 -0.00000 0.00000 -0.00001 -0.00001 0.00717 D51 -0.01262 -0.00000 0.00000 -0.00001 -0.00001 -0.01263 D52 3.14032 -0.00000 0.00000 0.00001 0.00001 3.14033 D53 3.12937 -0.00000 0.00000 0.00001 0.00001 3.12938 D54 -0.00087 0.00000 0.00000 0.00003 0.00003 -0.00085 D55 3.13787 0.00000 0.00000 0.00001 0.00001 3.13788 D56 -0.02167 0.00000 0.00000 0.00002 0.00002 -0.02165 D57 -0.01190 -0.00000 0.00000 -0.00002 -0.00002 -0.01192 D58 3.11175 -0.00000 0.00000 -0.00002 -0.00002 3.11173 D59 -3.12859 -0.00000 0.00000 -0.00001 -0.00001 -3.12860 D60 0.00781 -0.00000 0.00000 -0.00002 -0.00002 0.00779 D61 0.02109 0.00000 0.00000 0.00002 0.00002 0.02111 D62 -3.12569 0.00000 0.00000 0.00001 0.00001 -3.12568 D63 -0.00252 0.00000 0.00000 0.00001 0.00001 -0.00251 D64 3.13289 0.00000 0.00000 0.00001 0.00001 3.13291 D65 -3.12608 0.00000 0.00000 0.00000 0.00000 -3.12608 D66 0.00934 0.00000 0.00000 0.00001 0.00001 0.00935 D67 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D68 -3.14047 -0.00000 0.00000 -0.00001 -0.00001 -3.14048 D69 -3.12731 0.00000 0.00000 -0.00000 -0.00000 -3.12732 D70 0.00731 -0.00000 0.00000 -0.00001 -0.00001 0.00730 D71 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D72 3.13899 -0.00000 0.00000 -0.00001 -0.00001 3.13899 D73 -3.13359 0.00000 0.00000 0.00001 0.00001 -3.13358 D74 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D75 -0.01591 -0.00000 0.00000 -0.00001 -0.00001 -0.01592 D76 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 D77 3.12931 -0.00000 0.00000 -0.00000 -0.00000 3.12931 D78 -0.00706 -0.00000 0.00000 0.00001 0.00001 -0.00706 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004744 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-4.348007D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,32) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R6 R(2,31) 1.2096 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4963 -DE/DX = 0.0 ! ! R8 R(3,29) 1.1011 -DE/DX = 0.0 ! ! R9 R(3,30) 1.0925 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3422 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0838 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4897 -DE/DX = 0.0 ! ! R13 R(5,17) 1.4929 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4013 -DE/DX = 0.0 ! ! R15 R(6,11) 1.4008 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3894 -DE/DX = 0.0 ! ! R17 R(7,16) 1.0832 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R19 R(8,15) 1.0838 -DE/DX = 0.0 ! ! R20 R(9,10) 1.3911 -DE/DX = 0.0 ! ! R21 R(9,14) 1.0835 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3896 -DE/DX = 0.0 ! ! R23 R(10,13) 1.0838 -DE/DX = 0.0 ! ! R24 R(11,12) 1.0832 -DE/DX = 0.0 ! ! R25 R(17,18) 1.3983 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4001 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3919 -DE/DX = 0.0 ! ! R28 R(18,27) 1.0837 -DE/DX = 0.0 ! ! R29 R(19,20) 1.3902 -DE/DX = 0.0 ! ! R30 R(19,26) 1.0838 -DE/DX = 0.0 ! ! R31 R(20,21) 1.3924 -DE/DX = 0.0 ! ! R32 R(20,25) 1.0835 -DE/DX = 0.0 ! ! R33 R(21,22) 1.3892 -DE/DX = 0.0 ! ! R34 R(21,24) 1.0837 -DE/DX = 0.0 ! ! R35 R(22,23) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,32) 110.0542 -DE/DX = 0.0 ! ! A2 A(2,1,33) 109.1374 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.1957 -DE/DX = 0.0 ! ! A4 A(32,1,33) 109.1174 -DE/DX = 0.0 ! ! A5 A(32,1,34) 110.2622 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.9984 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7653 -DE/DX = 0.0 ! ! A8 A(1,2,31) 121.7599 -DE/DX = 0.0 ! ! A9 A(3,2,31) 122.4731 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5736 -DE/DX = 0.0 ! ! A11 A(2,3,29) 105.1132 -DE/DX = 0.0 ! ! A12 A(2,3,30) 109.0593 -DE/DX = 0.0 ! ! A13 A(4,3,29) 110.9261 -DE/DX = 0.0 ! ! A14 A(4,3,30) 112.4018 -DE/DX = 0.0 ! ! A15 A(29,3,30) 105.1919 -DE/DX = 0.0 ! ! A16 A(3,4,5) 127.1303 -DE/DX = 0.0 ! ! A17 A(3,4,28) 114.4525 -DE/DX = 0.0 ! ! A18 A(5,4,28) 118.37 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.3153 -DE/DX = 0.0 ! ! A20 A(4,5,17) 122.5513 -DE/DX = 0.0 ! ! A21 A(6,5,17) 117.1334 -DE/DX = 0.0 ! ! A22 A(5,6,7) 121.2454 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.6926 -DE/DX = 0.0 ! ! A24 A(7,6,11) 118.0599 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.9403 -DE/DX = 0.0 ! ! A26 A(6,7,16) 119.4132 -DE/DX = 0.0 ! ! A27 A(8,7,16) 119.6355 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.3161 -DE/DX = 0.0 ! ! A29 A(7,8,15) 119.6062 -DE/DX = 0.0 ! ! A30 A(9,8,15) 120.0737 -DE/DX = 0.0 ! ! A31 A(8,9,10) 119.4096 -DE/DX = 0.0 ! ! A32 A(8,9,14) 120.2894 -DE/DX = 0.0 ! ! A33 A(10,9,14) 120.2984 -DE/DX = 0.0 ! ! A34 A(9,10,11) 120.2735 -DE/DX = 0.0 ! ! A35 A(9,10,13) 120.0756 -DE/DX = 0.0 ! ! A36 A(11,10,13) 119.6509 -DE/DX = 0.0 ! ! A37 A(6,11,10) 120.9874 -DE/DX = 0.0 ! ! A38 A(6,11,12) 119.4821 -DE/DX = 0.0 ! ! A39 A(10,11,12) 119.5273 -DE/DX = 0.0 ! ! A40 A(5,17,18) 121.4133 -DE/DX = 0.0 ! ! A41 A(5,17,22) 120.3369 -DE/DX = 0.0 ! ! A42 A(18,17,22) 118.2481 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.9502 -DE/DX = 0.0 ! ! A44 A(17,18,27) 119.269 -DE/DX = 0.0 ! ! A45 A(19,18,27) 119.7729 -DE/DX = 0.0 ! ! A46 A(18,19,20) 120.1461 -DE/DX = 0.0 ! ! A47 A(18,19,26) 119.7446 -DE/DX = 0.0 ! ! A48 A(20,19,26) 120.1083 -DE/DX = 0.0 ! ! A49 A(19,20,21) 119.5246 -DE/DX = 0.0 ! ! A50 A(19,20,25) 120.2488 -DE/DX = 0.0 ! ! A51 A(21,20,25) 120.2253 -DE/DX = 0.0 ! ! A52 A(20,21,22) 120.2369 -DE/DX = 0.0 ! ! A53 A(20,21,24) 120.0431 -DE/DX = 0.0 ! ! A54 A(22,21,24) 119.7196 -DE/DX = 0.0 ! ! A55 A(17,22,21) 120.8838 -DE/DX = 0.0 ! ! A56 A(17,22,23) 119.3097 -DE/DX = 0.0 ! ! A57 A(21,22,23) 119.8059 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 167.8216 -DE/DX = 0.0 ! ! D2 D(32,1,2,31) -11.7172 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) -72.4617 -DE/DX = 0.0 ! ! D4 D(33,1,2,31) 107.9996 -DE/DX = 0.0 ! ! D5 D(34,1,2,3) 45.3434 -DE/DX = 0.0 ! ! D6 D(34,1,2,31) -134.1953 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 167.657 -DE/DX = 0.0 ! ! D8 D(1,2,3,29) -70.911 -DE/DX = 0.0 ! ! D9 D(1,2,3,30) 41.4529 -DE/DX = 0.0 ! ! D10 D(31,2,3,4) -12.8079 -DE/DX = 0.0 ! ! D11 D(31,2,3,29) 108.6241 -DE/DX = 0.0 ! ! D12 D(31,2,3,30) -139.012 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -136.6229 -DE/DX = 0.0 ! ! D14 D(2,3,4,28) 40.8187 -DE/DX = 0.0 ! ! D15 D(29,3,4,5) 105.2516 -DE/DX = 0.0 ! ! D16 D(29,3,4,28) -77.3068 -DE/DX = 0.0 ! ! D17 D(30,3,4,5) -12.2052 -DE/DX = 0.0 ! ! D18 D(30,3,4,28) 165.2365 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 175.2596 -DE/DX = 0.0 ! ! D20 D(3,4,5,17) -4.6664 -DE/DX = 0.0 ! ! D21 D(28,4,5,6) -2.0935 -DE/DX = 0.0 ! ! D22 D(28,4,5,17) 177.9804 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -36.1971 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 143.2687 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) 143.7328 -DE/DX = 0.0 ! ! D26 D(17,5,6,11) -36.8014 -DE/DX = 0.0 ! ! D27 D(4,5,17,18) -57.5313 -DE/DX = 0.0 ! ! D28 D(4,5,17,22) 122.949 -DE/DX = 0.0 ! ! D29 D(6,5,17,18) 122.5405 -DE/DX = 0.0 ! ! D30 D(6,5,17,22) -56.9792 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 178.3151 -DE/DX = 0.0 ! ! D32 D(5,6,7,16) -2.9001 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -1.1643 -DE/DX = 0.0 ! ! D34 D(11,6,7,16) 177.6205 -DE/DX = 0.0 ! ! D35 D(5,6,11,10) -178.1188 -DE/DX = 0.0 ! ! D36 D(5,6,11,12) 1.2305 -DE/DX = 0.0 ! ! D37 D(7,6,11,10) 1.3636 -DE/DX = 0.0 ! ! D38 D(7,6,11,12) -179.2871 -DE/DX = 0.0 ! ! D39 D(6,7,8,9) 0.3241 -DE/DX = 0.0 ! ! D40 D(6,7,8,15) 179.5906 -DE/DX = 0.0 ! ! D41 D(16,7,8,9) -178.458 -DE/DX = 0.0 ! ! D42 D(16,7,8,15) 0.8085 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) 0.3497 -DE/DX = 0.0 ! ! D44 D(7,8,9,14) 179.7627 -DE/DX = 0.0 ! ! D45 D(15,8,9,10) -178.9133 -DE/DX = 0.0 ! ! D46 D(15,8,9,14) 0.4997 -DE/DX = 0.0 ! ! D47 D(8,9,10,11) -0.1523 -DE/DX = 0.0 ! ! D48 D(8,9,10,13) 179.8238 -DE/DX = 0.0 ! ! D49 D(14,9,10,11) -179.5653 -DE/DX = 0.0 ! ! D50 D(14,9,10,13) 0.4108 -DE/DX = 0.0 ! ! D51 D(9,10,11,6) -0.7234 -DE/DX = 0.0 ! ! D52 D(9,10,11,12) 179.9276 -DE/DX = 0.0 ! ! D53 D(13,10,11,6) 179.3004 -DE/DX = 0.0 ! ! D54 D(13,10,11,12) -0.0486 -DE/DX = 0.0 ! ! D55 D(5,17,18,19) 179.7875 -DE/DX = 0.0 ! ! D56 D(5,17,18,27) -1.2405 -DE/DX = 0.0 ! ! D57 D(22,17,18,19) -0.6831 -DE/DX = 0.0 ! ! D58 D(22,17,18,27) 178.289 -DE/DX = 0.0 ! ! D59 D(5,17,22,21) -179.2556 -DE/DX = 0.0 ! ! D60 D(5,17,22,23) 0.4463 -DE/DX = 0.0 ! ! D61 D(18,17,22,21) 1.2097 -DE/DX = 0.0 ! ! D62 D(18,17,22,23) -179.0884 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) -0.144 -DE/DX = 0.0 ! ! D64 D(17,18,19,26) 179.5024 -DE/DX = 0.0 ! ! D65 D(27,18,19,20) -179.111 -DE/DX = 0.0 ! ! D66 D(27,18,19,26) 0.5355 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) 0.4631 -DE/DX = 0.0 ! ! D68 D(18,19,20,25) -179.9364 -DE/DX = 0.0 ! ! D69 D(26,19,20,21) -179.1821 -DE/DX = 0.0 ! ! D70 D(26,19,20,25) 0.4185 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0596 -DE/DX = 0.0 ! ! D72 D(19,20,21,24) 179.8506 -DE/DX = 0.0 ! ! D73 D(25,20,21,22) -179.5411 -DE/DX = 0.0 ! ! D74 D(25,20,21,24) 0.25 -DE/DX = 0.0 ! ! D75 D(20,21,22,17) -0.9122 -DE/DX = 0.0 ! ! D76 D(20,21,22,23) 179.3873 -DE/DX = 0.0 ! ! D77 D(24,21,22,17) 179.2961 -DE/DX = 0.0 ! ! D78 D(24,21,22,23) -0.4044 -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 0.116239D+01 0.295450D+01 0.985516D+01 x 0.102632D+01 0.260865D+01 0.870151D+01 y -0.215858D+00 -0.548657D+00 -0.183012D+01 z -0.501220D+00 -0.127398D+01 -0.424952D+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 0.207042D+03 0.306804D+02 0.341365D+02 aniso 0.912540D+02 0.135225D+02 0.150458D+02 xx 0.230417D+03 0.341443D+02 0.379907D+02 yx -0.627399D+01 -0.929709D+00 -0.103444D+01 yy 0.148947D+03 0.220717D+02 0.245580D+02 zx -0.124621D+02 -0.184669D+01 -0.205472D+01 zy 0.420586D+01 0.623244D+00 0.693452D+00 zz 0.241761D+03 0.358252D+02 0.398609D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.51678604 -1.27651871 0.64457995 6 2.56421720 -0.09017062 -0.96414686 6 4.65069996 1.29430785 0.47834365 6 6.89029119 1.94510984 -1.12038469 6 9.33730237 1.70195332 -0.49911433 6 11.34581651 2.25444716 -2.39280379 6 11.02081712 1.66000304 -4.95273579 6 12.87463585 2.24003694 -6.71909035 6 15.10287669 3.41660124 -5.96707873 6 15.46421391 3.99473807 -3.42824751 6 13.61323266 3.40755111 -1.66032063 1 13.91941936 3.86597699 0.31096907 1 17.19426301 4.90623138 -2.81919878 1 16.55109091 3.86201131 -7.34432646 1 12.58621567 1.75040558 -8.68677616 1 9.31476112 0.70161460 -5.55328347 6 10.17765788 0.87980525 2.06532552 6 9.46772619 2.20609768 4.23784409 6 10.25463093 1.41891867 6.62088174 6 11.76398076 -0.71655460 6.87326581 6 12.49582372 -2.04833849 4.72529974 6 11.72519644 -1.24756203 2.34670533 1 12.31810942 -2.28328230 0.68255400 1 13.67603251 -3.71258186 4.90314513 1 12.37668748 -1.33319254 8.72711895 1 9.69527777 2.48335059 8.27890098 1 8.31405239 3.88782115 4.05177545 1 6.42508832 2.61156126 -3.00031044 1 3.74548942 3.01291373 1.22447668 1 5.16727908 0.18842403 2.14341421 8 2.52990640 -0.22277416 -3.24573070 1 -1.06465408 -1.85202231 -0.53795942 1 1.28622027 -2.93979793 1.60367894 1 -0.12557856 0.02468212 2.11428693 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.116239D+01 0.295450D+01 0.985516D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.116239D+01 0.295450D+01 0.985516D+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 0.207042D+03 0.306804D+02 0.341365D+02 aniso 0.912540D+02 0.135225D+02 0.150458D+02 xx 0.228368D+03 0.338406D+02 0.376528D+02 yx 0.105110D+02 0.155756D+01 0.173302D+01 yy 0.150820D+03 0.223492D+02 0.248668D+02 zx -0.108556D+02 -0.160863D+01 -0.178985D+01 zy -0.114345D+02 -0.169442D+01 -0.188530D+01 zz 0.241937D+03 0.358514D+02 0.398900D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C17H16O1\ESSELMAN\15-Ap r-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C17H16O 5,5-diphenylpent-4-en-2-one\\0,1\C,0.503066466, 0.6272156039,-0.0310641536\C,0.1727856106,0.2967674618,1.4092217754\C, 1.2655274406,-0.4334740912,2.1909968618\C,1.0186827953,-0.476684947,3. 666156853\C,1.9132618105,-0.2638150102,4.643821742\C,1.478888275,-0.24 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THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 7 hours 53 minutes 4.9 seconds. Elapsed time: 0 days 0 hours 29 minutes 42.2 seconds. File lengths (MBytes): RWF= 967 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 15 23:06:59 2026.