Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200901/Gau-16793.inp" -scrdir="/scratch/webmo-13362/200901/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16794. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; --------- C17H19O3N --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 N 13 B13 5 A12 6 D11 0 C 14 B14 13 A13 5 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 C 18 B22 17 A21 16 D20 0 H 23 B23 18 A22 17 D21 0 H 23 B24 18 A23 17 D22 0 H 23 B25 18 A24 17 D23 0 H 17 B26 16 A25 15 D24 0 H 16 B27 15 A26 14 D25 0 C 14 B28 13 A27 5 D26 0 C 29 B29 14 A28 13 D27 0 H 30 B30 29 A29 14 D28 0 H 30 B31 29 A30 14 D29 0 H 30 B32 29 A31 14 D30 0 O 29 B33 14 A32 13 D31 0 H 13 B34 5 A33 6 D32 0 H 13 B35 5 A34 6 D33 0 H 4 B36 3 A35 8 D34 0 H 1 B37 2 A36 3 D35 0 H 1 B38 2 A37 3 D36 0 H 1 B39 2 A38 3 D37 0 Variables: B1 1.42623 B2 1.37846 B3 1.39311 B4 1.40404 B5 1.39727 B6 1.39666 B7 1.40765 B8 1.36621 B9 0.97734 B10 1.08674 B11 1.08653 B12 1.51345 B13 1.46538 B14 1.42877 B15 1.40047 B16 1.39343 B17 1.40141 B18 1.39984 B19 1.39479 B20 1.08799 B21 1.08894 B22 1.50641 B23 1.09553 B24 1.09386 B25 1.0937 B26 1.08902 B27 1.0853 B28 1.38738 B29 1.51525 B30 1.09507 B31 1.09258 B32 1.0899 B33 1.2318 B34 1.09413 B35 1.09624 B36 1.08726 B37 1.08928 B38 1.09484 B39 1.09479 A1 116.7261 A2 126.35246 A3 119.83762 A4 119.56459 A5 120.52889 A6 120.36808 A7 120.25202 A8 106.37572 A9 121.47686 A10 119.71838 A11 120.84402 A12 113.75932 A13 118.50402 A14 120.88804 A15 119.75436 A16 121.51042 A17 117.99213 A18 121.15995 A19 120.0527 A20 119.56763 A21 120.88233 A22 111.1382 A23 111.07232 A24 111.10694 A25 119.08209 A26 119.63313 A27 122.21324 A28 116.24593 A29 110.91873 A30 111.91853 A31 107.04553 A32 122.03802 A33 109.90442 A34 109.88576 A35 120.75804 A36 105.57746 A37 110.94845 A38 110.94112 D1 0.04252 D2 179.38908 D3 0.52505 D4 -0.69321 D5 -0.39436 D6 179.72595 D7 0.33532 D8 -179.73013 D9 -179.67995 D10 -177.3908 D11 -40.45429 D12 100.63293 D13 -123.05873 D14 178.78549 D15 -1.25968 D16 1.40952 D17 -0.47109 D18 177.87366 D19 179.22884 D20 178.76612 D21 -85.04514 D22 34.70326 D23 155.04473 D24 179.90135 D25 -3.12754 D26 -75.37904 D27 -4.96027 D28 -66.97896 D29 54.01744 D30 174.44595 D31 176.44048 D32 79.05862 D33 -164.13071 D34 -179.52878 D35 179.92382 D36 -61.22204 D37 61.05589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4262 estimate D2E/DX2 ! ! R2 R(1,38) 1.0893 estimate D2E/DX2 ! ! R3 R(1,39) 1.0948 estimate D2E/DX2 ! ! R4 R(1,40) 1.0948 estimate D2E/DX2 ! ! R5 R(2,3) 1.3785 estimate D2E/DX2 ! ! R6 R(3,4) 1.3931 estimate D2E/DX2 ! ! R7 R(3,8) 1.4076 estimate D2E/DX2 ! ! R8 R(4,5) 1.404 estimate D2E/DX2 ! ! R9 R(4,37) 1.0873 estimate D2E/DX2 ! ! R10 R(5,6) 1.3973 estimate D2E/DX2 ! ! R11 R(5,13) 1.5134 estimate D2E/DX2 ! ! R12 R(6,7) 1.3967 estimate D2E/DX2 ! ! R13 R(6,12) 1.0865 estimate D2E/DX2 ! ! R14 R(7,8) 1.3909 estimate D2E/DX2 ! ! R15 R(7,11) 1.0867 estimate D2E/DX2 ! ! R16 R(8,9) 1.3662 estimate D2E/DX2 ! ! R17 R(9,10) 0.9773 estimate D2E/DX2 ! ! R18 R(13,14) 1.4654 estimate D2E/DX2 ! ! R19 R(13,35) 1.0941 estimate D2E/DX2 ! ! R20 R(13,36) 1.0962 estimate D2E/DX2 ! ! R21 R(14,15) 1.4288 estimate D2E/DX2 ! ! R22 R(14,29) 1.3874 estimate D2E/DX2 ! ! R23 R(15,16) 1.4005 estimate D2E/DX2 ! ! R24 R(15,20) 1.3988 estimate D2E/DX2 ! ! R25 R(16,17) 1.3934 estimate D2E/DX2 ! ! R26 R(16,28) 1.0853 estimate D2E/DX2 ! ! R27 R(17,18) 1.4014 estimate D2E/DX2 ! ! R28 R(17,27) 1.089 estimate D2E/DX2 ! ! R29 R(18,19) 1.3998 estimate D2E/DX2 ! ! R30 R(18,23) 1.5064 estimate D2E/DX2 ! ! R31 R(19,20) 1.3948 estimate D2E/DX2 ! ! R32 R(19,22) 1.0889 estimate D2E/DX2 ! ! R33 R(20,21) 1.088 estimate D2E/DX2 ! ! R34 R(23,24) 1.0955 estimate D2E/DX2 ! ! R35 R(23,25) 1.0939 estimate D2E/DX2 ! ! R36 R(23,26) 1.0937 estimate D2E/DX2 ! ! R37 R(29,30) 1.5153 estimate D2E/DX2 ! ! R38 R(29,34) 1.2318 estimate D2E/DX2 ! ! R39 R(30,31) 1.0951 estimate D2E/DX2 ! ! R40 R(30,32) 1.0926 estimate D2E/DX2 ! ! R41 R(30,33) 1.0899 estimate D2E/DX2 ! ! A1 A(2,1,38) 105.5775 estimate D2E/DX2 ! ! A2 A(2,1,39) 110.9485 estimate D2E/DX2 ! ! A3 A(2,1,40) 110.9411 estimate D2E/DX2 ! ! A4 A(38,1,39) 109.7623 estimate D2E/DX2 ! ! A5 A(38,1,40) 109.7771 estimate D2E/DX2 ! ! A6 A(39,1,40) 109.7553 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.7261 estimate D2E/DX2 ! ! A8 A(2,3,4) 126.3525 estimate D2E/DX2 ! ! A9 A(2,3,8) 113.2791 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.3681 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.8376 estimate D2E/DX2 ! ! A12 A(3,4,37) 120.758 estimate D2E/DX2 ! ! A13 A(5,4,37) 119.3987 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.5646 estimate D2E/DX2 ! ! A15 A(4,5,13) 119.5097 estimate D2E/DX2 ! ! A16 A(6,5,13) 120.844 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.5289 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.7515 estimate D2E/DX2 ! ! A19 A(7,6,12) 119.7184 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0672 estimate D2E/DX2 ! ! A21 A(6,7,11) 121.4769 estimate D2E/DX2 ! ! A22 A(8,7,11) 118.4544 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.6286 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.252 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.1157 estimate D2E/DX2 ! ! A26 A(8,9,10) 106.3757 estimate D2E/DX2 ! ! A27 A(5,13,14) 113.7593 estimate D2E/DX2 ! ! A28 A(5,13,35) 109.9044 estimate D2E/DX2 ! ! A29 A(5,13,36) 109.8858 estimate D2E/DX2 ! ! A30 A(14,13,35) 106.6645 estimate D2E/DX2 ! ! A31 A(14,13,36) 109.8891 estimate D2E/DX2 ! ! A32 A(35,13,36) 106.4398 estimate D2E/DX2 ! ! A33 A(13,14,15) 118.504 estimate D2E/DX2 ! ! A34 A(13,14,29) 122.2132 estimate D2E/DX2 ! ! A35 A(15,14,29) 119.1645 estimate D2E/DX2 ! ! A36 A(14,15,16) 120.888 estimate D2E/DX2 ! ! A37 A(14,15,20) 119.6529 estimate D2E/DX2 ! ! A38 A(16,15,20) 119.4452 estimate D2E/DX2 ! ! A39 A(15,16,17) 119.7544 estimate D2E/DX2 ! ! A40 A(15,16,28) 119.6331 estimate D2E/DX2 ! ! A41 A(17,16,28) 120.5845 estimate D2E/DX2 ! ! A42 A(16,17,18) 121.5104 estimate D2E/DX2 ! ! A43 A(16,17,27) 119.0821 estimate D2E/DX2 ! ! A44 A(18,17,27) 119.3974 estimate D2E/DX2 ! ! A45 A(17,18,19) 117.9921 estimate D2E/DX2 ! ! A46 A(17,18,23) 120.8823 estimate D2E/DX2 ! ! A47 A(19,18,23) 121.0716 estimate D2E/DX2 ! ! A48 A(18,19,20) 121.1599 estimate D2E/DX2 ! ! A49 A(18,19,22) 119.5676 estimate D2E/DX2 ! ! A50 A(20,19,22) 119.2718 estimate D2E/DX2 ! ! A51 A(15,20,19) 120.1208 estimate D2E/DX2 ! ! A52 A(15,20,21) 119.8091 estimate D2E/DX2 ! ! A53 A(19,20,21) 120.0527 estimate D2E/DX2 ! ! A54 A(18,23,24) 111.1382 estimate D2E/DX2 ! ! A55 A(18,23,25) 111.0723 estimate D2E/DX2 ! ! A56 A(18,23,26) 111.1069 estimate D2E/DX2 ! ! A57 A(24,23,25) 107.5896 estimate D2E/DX2 ! ! A58 A(24,23,26) 107.6994 estimate D2E/DX2 ! ! A59 A(25,23,26) 108.0756 estimate D2E/DX2 ! ! A60 A(14,29,30) 116.2459 estimate D2E/DX2 ! ! A61 A(14,29,34) 122.038 estimate D2E/DX2 ! ! A62 A(30,29,34) 121.7008 estimate D2E/DX2 ! ! A63 A(29,30,31) 110.9187 estimate D2E/DX2 ! ! A64 A(29,30,32) 111.9185 estimate D2E/DX2 ! ! A65 A(29,30,33) 107.0455 estimate D2E/DX2 ! ! A66 A(31,30,32) 108.2394 estimate D2E/DX2 ! ! A67 A(31,30,33) 108.814 estimate D2E/DX2 ! ! A68 A(32,30,33) 109.8642 estimate D2E/DX2 ! ! D1 D(38,1,2,3) 179.9238 estimate D2E/DX2 ! ! D2 D(39,1,2,3) -61.222 estimate D2E/DX2 ! ! D3 D(40,1,2,3) 61.0559 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0425 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 179.8391 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.3891 estimate D2E/DX2 ! ! D7 D(2,3,4,37) 0.2547 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.3944 estimate D2E/DX2 ! ! D9 D(8,3,4,37) -179.5288 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.3849 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -0.0842 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.4252 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.7259 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.5251 estimate D2E/DX2 ! ! D15 D(3,4,5,13) 177.2671 estimate D2E/DX2 ! ! D16 D(37,4,5,6) 179.6713 estimate D2E/DX2 ! ! D17 D(37,4,5,13) -3.5867 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.6932 estimate D2E/DX2 ! ! D19 D(4,5,6,12) 179.7155 estimate D2E/DX2 ! ! D20 D(13,5,6,7) -177.3908 estimate D2E/DX2 ! ! D21 D(13,5,6,12) 3.0179 estimate D2E/DX2 ! ! D22 D(4,5,13,14) 142.8463 estimate D2E/DX2 ! ! D23 D(4,5,13,35) -97.6408 estimate D2E/DX2 ! ! D24 D(4,5,13,36) 19.1699 estimate D2E/DX2 ! ! D25 D(6,5,13,14) -40.4543 estimate D2E/DX2 ! ! D26 D(6,5,13,35) 79.0586 estimate D2E/DX2 ! ! D27 D(6,5,13,36) -164.1307 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 0.7286 estimate D2E/DX2 ! ! D29 D(5,6,7,11) -179.7301 estimate D2E/DX2 ! ! D30 D(12,6,7,8) -179.68 estimate D2E/DX2 ! ! D31 D(12,6,7,11) -0.1387 estimate D2E/DX2 ! ! D32 D(6,7,8,3) -0.5877 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -179.8894 estimate D2E/DX2 ! ! D34 D(11,7,8,3) 179.8572 estimate D2E/DX2 ! ! D35 D(11,7,8,9) 0.5556 estimate D2E/DX2 ! ! D36 D(3,8,9,10) 0.3353 estimate D2E/DX2 ! ! D37 D(7,8,9,10) 179.6326 estimate D2E/DX2 ! ! D38 D(5,13,14,15) 100.6329 estimate D2E/DX2 ! ! D39 D(5,13,14,29) -75.379 estimate D2E/DX2 ! ! D40 D(35,13,14,15) -20.7032 estimate D2E/DX2 ! ! D41 D(35,13,14,29) 163.2849 estimate D2E/DX2 ! ! D42 D(36,13,14,15) -135.6925 estimate D2E/DX2 ! ! D43 D(36,13,14,29) 48.2956 estimate D2E/DX2 ! ! D44 D(13,14,15,16) -123.0587 estimate D2E/DX2 ! ! D45 D(13,14,15,20) 55.5785 estimate D2E/DX2 ! ! D46 D(29,14,15,16) 53.0774 estimate D2E/DX2 ! ! D47 D(29,14,15,20) -128.2853 estimate D2E/DX2 ! ! D48 D(13,14,29,30) -4.9603 estimate D2E/DX2 ! ! D49 D(13,14,29,34) 176.4405 estimate D2E/DX2 ! ! D50 D(15,14,29,30) 179.0532 estimate D2E/DX2 ! ! D51 D(15,14,29,34) 0.4539 estimate D2E/DX2 ! ! D52 D(14,15,16,17) 178.7855 estimate D2E/DX2 ! ! D53 D(14,15,16,28) -3.1275 estimate D2E/DX2 ! ! D54 D(20,15,16,17) 0.1455 estimate D2E/DX2 ! ! D55 D(20,15,16,28) 178.2325 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -177.8861 estimate D2E/DX2 ! ! D57 D(14,15,20,21) 3.6301 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 0.7709 estimate D2E/DX2 ! ! D59 D(16,15,20,21) -177.7128 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -1.2597 estimate D2E/DX2 ! ! D61 D(15,16,17,27) 179.9013 estimate D2E/DX2 ! ! D62 D(28,16,17,18) -179.3281 estimate D2E/DX2 ! ! D63 D(28,16,17,27) 1.8329 estimate D2E/DX2 ! ! D64 D(16,17,18,19) 1.4095 estimate D2E/DX2 ! ! D65 D(16,17,18,23) 178.7661 estimate D2E/DX2 ! ! D66 D(27,17,18,19) -179.7551 estimate D2E/DX2 ! ! D67 D(27,17,18,23) -2.3985 estimate D2E/DX2 ! ! D68 D(17,18,19,20) -0.4711 estimate D2E/DX2 ! ! D69 D(17,18,19,22) 179.2288 estimate D2E/DX2 ! ! D70 D(23,18,19,20) -177.8224 estimate D2E/DX2 ! ! D71 D(23,18,19,22) 1.8775 estimate D2E/DX2 ! ! D72 D(17,18,23,24) -85.0451 estimate D2E/DX2 ! ! D73 D(17,18,23,25) 34.7033 estimate D2E/DX2 ! ! D74 D(17,18,23,26) 155.0447 estimate D2E/DX2 ! ! D75 D(19,18,23,24) 92.2297 estimate D2E/DX2 ! ! D76 D(19,18,23,25) -148.022 estimate D2E/DX2 ! ! D77 D(19,18,23,26) -27.6805 estimate D2E/DX2 ! ! D78 D(18,19,20,15) -0.6064 estimate D2E/DX2 ! ! D79 D(18,19,20,21) 177.8737 estimate D2E/DX2 ! ! D80 D(22,19,20,15) 179.6928 estimate D2E/DX2 ! ! D81 D(22,19,20,21) -1.8271 estimate D2E/DX2 ! ! D82 D(14,29,30,31) -66.979 estimate D2E/DX2 ! ! D83 D(14,29,30,32) 54.0174 estimate D2E/DX2 ! ! D84 D(14,29,30,33) 174.4459 estimate D2E/DX2 ! ! D85 D(34,29,30,31) 111.6254 estimate D2E/DX2 ! ! D86 D(34,29,30,32) -127.3782 estimate D2E/DX2 ! ! D87 D(34,29,30,33) -6.9497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 206 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.426226 3 6 0 1.231198 0.000000 2.046157 4 6 0 2.473330 0.000833 1.415403 5 6 0 3.647591 0.013700 2.184988 6 6 0 3.558049 0.014433 3.579381 7 6 0 2.312015 0.017042 4.210289 8 6 0 1.146566 0.003631 3.451255 9 8 0 -0.072835 0.008450 4.067349 10 1 0 -0.741635 0.003063 3.354703 11 1 0 2.224443 0.022011 5.293482 12 1 0 4.464850 0.019690 4.177896 13 6 0 4.992582 -0.048273 1.493845 14 7 0 6.023858 0.772458 2.134322 15 6 0 6.977615 0.129825 2.982120 16 6 0 7.138647 0.528662 4.314908 17 6 0 8.057913 -0.131272 5.127978 18 6 0 8.814724 -1.210345 4.651751 19 6 0 8.644191 -1.593858 3.316317 20 6 0 7.741924 -0.930819 2.484611 21 1 0 7.648778 -1.221375 1.440284 22 1 0 9.228513 -2.420954 2.915974 23 6 0 9.824479 -1.895990 5.534680 24 1 0 10.787923 -1.375012 5.511458 25 1 0 9.486168 -1.919110 6.574651 26 1 0 9.995771 -2.926425 5.210565 27 1 0 8.175420 0.188954 6.162201 28 1 0 6.568248 1.369647 4.696032 29 6 0 6.053232 2.153854 2.008967 30 6 0 5.026739 2.764026 1.076233 31 1 0 5.223956 2.478890 0.037491 32 1 0 4.010250 2.453274 1.329054 33 1 0 5.116382 3.846464 1.166673 34 8 0 6.882821 2.846163 2.600417 35 1 0 5.364875 -1.077110 1.494912 36 1 0 4.885082 0.241670 0.442119 37 1 0 2.546082 0.005729 0.330593 38 1 0 -1.049269 -0.001395 -0.292517 39 1 0 0.492234 0.896187 -0.391434 40 1 0 0.494836 -0.894765 -0.391288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426226 0.000000 3 C 2.388013 1.378464 0.000000 4 C 2.849689 2.473353 1.393105 0.000000 5 C 4.251974 3.725699 2.420417 1.404036 0.000000 6 C 5.046968 4.158846 2.786614 2.420661 1.397266 7 C 4.803357 3.618938 2.419075 2.799584 2.426030 8 C 3.636727 2.327095 1.407649 2.430020 2.803330 9 O 4.068009 2.642140 2.405367 3.676388 4.169519 10 H 3.435704 2.066169 2.367356 3.754582 4.542429 11 H 5.741914 4.461423 3.395900 3.886114 3.418794 12 H 6.114744 5.244708 3.873139 3.405566 2.153981 13 C 5.211504 4.993273 3.802024 2.520951 1.513446 14 N 6.437305 6.114324 4.855312 3.703850 2.494980 15 C 7.589269 7.150159 5.823589 4.770726 3.426071 16 C 8.358122 7.719084 6.350171 5.518235 4.121798 17 C 9.552139 8.868493 7.491255 6.707327 5.304069 18 C 10.040074 9.464053 8.109495 7.221785 5.855123 19 C 9.394700 8.990822 7.688053 6.651018 5.369372 20 C 8.183955 7.869180 6.591527 5.456122 4.212535 21 H 7.878450 7.745693 6.560806 5.317864 4.253174 22 H 9.976441 9.656388 8.400872 7.331389 6.132583 23 C 11.434502 10.816402 9.466205 8.637463 7.281572 24 H 12.192052 11.617189 10.258166 9.370330 7.998642 25 H 11.700273 10.962511 9.609098 8.915375 7.556049 26 H 11.646003 11.081544 9.767046 8.919597 7.622194 27 H 10.239429 9.450008 8.074636 7.421678 6.029110 28 H 8.189660 7.463876 6.114072 5.422595 4.083402 29 C 6.731765 6.451379 5.281333 4.219422 3.224647 30 C 5.836628 5.747212 4.794448 3.777589 3.270425 31 H 5.782388 5.946696 5.110944 3.950361 3.629576 32 H 4.885391 4.702138 3.775701 2.895522 2.610683 33 H 6.506441 6.406249 5.537457 4.672951 4.228994 34 O 7.888983 7.540066 6.352062 5.379943 4.319970 35 H 5.672461 5.472364 4.307125 3.086959 2.148287 36 H 4.910998 4.989077 3.997775 2.611864 2.149638 37 H 2.567462 2.771819 2.161507 1.087259 2.156888 38 H 1.089282 2.013714 3.266486 3.914805 5.310250 39 H 1.094836 2.085506 2.700198 2.826847 4.168095 40 H 1.094794 2.085384 2.698884 2.825008 4.171616 6 7 8 9 10 6 C 0.000000 7 C 1.396657 0.000000 8 C 2.414908 1.390893 0.000000 9 O 3.663532 2.389146 1.366212 0.000000 10 H 4.305565 3.171278 1.890669 0.977336 0.000000 11 H 2.171797 1.086738 2.134469 2.604049 3.543564 12 H 1.086525 2.153080 3.396951 4.539046 5.271187 13 C 2.532050 3.816906 4.315783 5.681953 6.028820 14 N 2.956859 4.319499 5.110126 6.441271 6.917601 15 C 3.473250 4.825861 5.851251 7.134515 7.729276 16 C 3.691357 4.854799 6.076725 7.234458 7.955948 17 C 4.761110 5.820610 7.113109 8.200825 8.977450 18 C 5.502971 6.632238 7.855926 8.989755 9.720015 19 C 5.340847 6.594743 7.667109 8.894830 9.520786 20 C 4.426832 5.775839 6.730999 8.028559 8.579043 21 H 4.778810 6.139027 6.915447 8.248470 8.692715 22 H 6.206882 7.446947 8.454762 9.682084 10.269966 23 C 6.836743 7.864529 9.124439 10.185125 10.954518 24 H 7.611476 8.687455 9.954942 11.043346 11.810225 25 H 6.917574 7.797907 9.110515 10.068594 10.893612 26 H 7.263173 8.288827 9.486244 10.549752 11.283529 27 H 5.293537 6.182154 7.535805 8.512033 9.350427 28 H 3.484941 4.492327 5.728011 6.808237 7.556528 29 C 3.642700 4.838232 5.547884 6.809434 7.253077 30 C 3.997882 4.973726 5.321302 6.522701 6.788850 31 H 4.625341 5.652640 5.865645 7.099213 7.260984 32 H 3.349090 4.137722 4.324948 5.490629 5.717272 33 H 4.788948 5.638488 5.978806 7.076175 7.339998 34 O 4.475621 5.611407 6.458215 7.654128 8.172179 35 H 2.966665 4.229704 4.773825 6.112656 6.474185 36 H 3.413952 4.568395 4.805003 6.146350 6.340349 37 H 3.402760 3.886767 3.420114 4.563122 4.467028 38 H 6.018241 5.619060 4.340224 4.467879 3.660173 39 H 5.093534 5.025968 3.998883 4.581280 4.043964 40 H 5.096678 5.030711 3.999626 4.584484 4.045665 11 12 13 14 15 11 H 0.000000 12 H 2.502790 0.000000 13 C 4.701571 2.736285 0.000000 14 N 4.997901 2.678313 1.465381 0.000000 15 C 5.286460 2.784959 2.487376 1.428772 0.000000 16 C 5.036239 2.725255 3.591219 2.461127 1.400473 17 C 5.837830 3.719617 4.755005 3.730427 2.416593 18 C 6.735155 4.545209 5.092304 4.249457 2.821116 19 C 6.908935 4.562099 4.364000 3.723265 2.420795 20 C 6.264203 3.809186 3.052768 2.444505 1.398803 21 H 6.768793 4.378603 2.904207 2.664099 2.157189 22 H 7.789584 5.499243 5.059168 4.591151 3.402557 23 C 7.842031 5.851180 6.564270 5.755672 4.327138 24 H 8.679423 6.610963 7.175475 6.221976 4.814617 25 H 7.625090 5.892114 7.036117 6.240885 4.837071 26 H 8.312261 6.351148 6.865106 6.238677 4.838998 27 H 6.016367 4.211228 5.655111 4.603640 3.398697 28 H 4.587124 2.552475 3.840212 2.686141 2.154584 29 C 5.476533 3.432472 2.497938 1.387383 2.428622 30 C 5.758185 4.179403 2.843342 2.465795 3.791746 31 H 6.531368 4.875127 2.925927 2.819300 4.155029 32 H 4.981649 3.774241 2.692558 2.743760 4.115373 33 H 6.326160 4.912856 3.910415 3.348040 4.535795 34 O 6.076917 4.040294 3.629776 2.292448 2.744663 35 H 5.049704 3.035033 1.094125 2.064947 2.503880 36 H 5.537415 3.765887 1.096243 2.107629 3.292842 37 H 4.973327 4.299257 2.709507 3.992022 5.165702 38 H 6.474652 7.098630 6.300575 7.517814 8.670141 39 H 6.006913 6.117901 4.969850 6.082239 7.350398 40 H 6.012373 6.121658 4.949747 6.303049 7.379437 16 17 18 19 20 16 C 0.000000 17 C 1.393429 0.000000 18 C 2.438614 1.401411 0.000000 19 C 2.787281 2.401040 1.399838 0.000000 20 C 2.417440 2.779661 2.434241 1.394790 0.000000 21 H 3.403870 3.867145 3.416588 2.156176 1.087989 22 H 3.876182 3.392036 2.156320 1.088942 2.148609 23 C 3.818438 2.529899 1.506412 2.530908 3.817264 24 H 4.286365 3.024385 2.158640 3.076057 4.317084 25 H 4.075399 2.707238 2.156555 3.381043 4.554945 26 H 4.571978 3.402204 2.156867 2.681544 4.061169 27 H 2.145411 1.089022 2.155970 3.390755 3.868653 28 H 1.085296 2.158342 3.421253 3.872404 3.400006 29 C 3.022704 4.355316 5.091953 4.739998 3.548680 30 C 4.466097 5.829872 6.552006 6.090574 4.796628 31 H 5.075995 6.384146 6.913426 6.247878 4.894351 32 H 4.733532 6.123339 6.895317 6.465439 5.168442 33 H 5.000876 6.337739 7.169018 6.831069 5.608285 34 O 2.894088 4.078545 4.939178 4.829982 3.875186 35 H 3.698263 4.620199 4.678124 3.786616 2.579006 36 H 4.489924 5.671263 5.938976 5.075537 3.702439 37 H 6.102449 7.308486 7.710195 6.975684 5.702078 38 H 9.410170 10.599029 11.099807 10.465314 9.266140 39 H 8.152272 9.421204 9.956658 9.295276 8.010468 40 H 8.265268 9.393901 9.734083 8.980371 7.796948 21 22 23 24 25 21 H 0.000000 22 H 2.472290 0.000000 23 C 4.685388 2.736491 0.000000 24 H 5.143180 3.203481 1.095528 0.000000 25 H 5.497687 3.701912 1.093860 1.766632 0.000000 26 H 4.757163 2.471707 1.093703 1.767745 1.770624 27 H 4.956095 4.296349 2.731331 3.113620 2.516368 28 H 4.298935 4.961278 4.687297 5.099386 4.781149 29 C 3.776419 5.642158 6.561569 6.865686 7.015665 30 C 4.784458 6.922685 8.038146 8.366248 8.488278 31 H 4.641071 6.952022 8.397825 8.704861 8.957863 32 H 5.172456 7.314827 8.390986 8.836580 8.753269 33 H 5.671938 7.697415 8.615186 8.849144 9.032336 34 O 4.298542 5.774459 6.304860 6.445332 6.729025 35 H 2.289107 4.330477 6.072755 6.755061 6.595284 36 H 3.282507 5.663472 7.409548 7.947037 7.965357 37 H 5.364206 7.564910 9.147355 9.832383 9.531949 38 H 8.952485 11.035465 12.481350 13.254889 12.721284 39 H 7.684750 9.912868 11.402012 12.083199 11.719347 40 H 7.391902 9.462788 11.097828 11.875214 11.420054 26 27 28 29 30 26 H 0.000000 27 H 3.731604 0.000000 28 H 5.519863 2.475215 0.000000 29 C 7.183528 5.061014 2.846145 0.000000 30 C 8.611923 6.512469 4.174145 1.515252 0.000000 31 H 8.874026 7.174051 4.973887 2.163346 1.095072 32 H 8.934974 6.770162 4.365105 2.173870 1.092582 33 H 9.275426 6.905823 4.549606 2.109994 1.089902 34 O 7.058761 4.627945 2.582762 1.231797 2.403107 35 H 6.218621 5.593359 4.204985 3.343235 3.878654 36 H 7.674246 6.599124 4.711811 2.734234 2.604698 37 H 9.376008 8.107445 6.090579 4.442013 3.783893 38 H 12.681980 11.260307 9.208254 7.770936 6.814610 39 H 11.675272 10.123323 7.938793 6.186142 5.119044 40 H 11.214998 10.154508 8.239826 6.778722 6.006540 31 32 33 34 35 31 H 0.000000 32 H 1.772533 0.000000 33 H 1.776762 1.786302 0.000000 34 O 3.074949 3.165816 2.485263 0.000000 35 H 3.845656 3.784988 4.940756 4.349526 0.000000 36 H 2.298633 2.538342 3.684158 3.928435 1.754353 37 H 3.656971 3.021786 4.696458 5.659282 3.236321 38 H 6.753819 5.852660 7.412861 8.910428 6.744873 39 H 5.007806 4.214385 5.702156 7.320737 5.585234 40 H 5.824944 5.150445 6.801852 7.984435 5.225733 36 37 38 39 40 36 H 0.000000 37 H 2.353513 0.000000 38 H 5.984588 3.648955 0.000000 39 H 4.518884 2.352133 1.786525 0.000000 40 H 4.610890 2.353638 1.786653 1.790954 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.274503 0.667803 1.404047 2 8 0 4.883690 -0.367271 0.504043 3 6 0 3.535034 -0.487451 0.245495 4 6 0 2.518697 0.303501 0.776716 5 6 0 1.184714 0.067617 0.407711 6 6 0 0.888421 -0.967871 -0.482416 7 6 0 1.908764 -1.757799 -1.016799 8 6 0 3.231369 -1.527556 -0.653084 9 8 0 4.230474 -2.298200 -1.176947 10 1 0 5.065591 -1.963529 -0.795160 11 1 0 1.696244 -2.564223 -1.713588 12 1 0 -0.143303 -1.156055 -0.766440 13 6 0 0.080742 0.890143 1.036372 14 7 0 -1.007606 1.221605 0.112806 15 6 0 -2.211427 0.454515 0.174264 16 6 0 -2.694596 -0.216879 -0.955826 17 6 0 -3.857450 -0.978966 -0.862878 18 6 0 -4.549533 -1.114470 0.348160 19 6 0 -4.055152 -0.433989 1.467124 20 6 0 -2.903185 0.348143 1.385382 21 1 0 -2.554223 0.896987 2.257572 22 1 0 -4.580002 -0.511083 2.418115 23 6 0 -5.820501 -1.919315 0.426526 24 1 0 -6.689258 -1.314297 0.144752 25 1 0 -5.783664 -2.779323 -0.248425 26 1 0 -5.989258 -2.291201 1.441124 27 1 0 -4.224272 -1.495150 -1.748860 28 1 0 -2.176548 -0.113307 -1.903859 29 6 0 -0.875939 2.195835 -0.866159 30 6 0 0.417848 2.984517 -0.856919 31 1 0 0.487770 3.610504 0.038868 32 1 0 1.293567 2.331882 -0.887248 33 1 0 0.405532 3.628827 -1.735895 34 8 0 -1.769413 2.427484 -1.681859 35 1 0 -0.369420 0.337102 1.866197 36 1 0 0.498187 1.808372 1.465726 37 1 0 2.746745 1.113382 1.465351 38 1 0 6.359131 0.598203 1.476657 39 1 0 4.991865 1.651622 1.015612 40 1 0 4.826703 0.517291 2.391668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5733328 0.1510950 0.1373578 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1616.9984941503 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.73D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.276781314 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68912 -19.66341 -19.59709 -14.78878 -10.64793 Alpha occ. eigenvalues -- -10.61702 -10.61562 -10.61103 -10.59606 -10.58545 Alpha occ. eigenvalues -- -10.56224 -10.56060 -10.55505 -10.55061 -10.55049 Alpha occ. eigenvalues -- -10.54960 -10.54790 -10.54633 -10.54548 -10.54386 Alpha occ. eigenvalues -- -10.54012 -1.20556 -1.16747 -1.14280 -1.04779 Alpha occ. eigenvalues -- -0.96143 -0.94980 -0.87698 -0.86090 -0.85278 Alpha occ. eigenvalues -- -0.83779 -0.82838 -0.80891 -0.77976 -0.76165 Alpha occ. eigenvalues -- -0.69740 -0.69499 -0.67808 -0.67450 -0.63205 Alpha occ. eigenvalues -- -0.62806 -0.60057 -0.56864 -0.56673 -0.56166 Alpha occ. eigenvalues -- -0.55371 -0.55032 -0.53347 -0.52138 -0.51696 Alpha occ. eigenvalues -- -0.50968 -0.50159 -0.49665 -0.48829 -0.48501 Alpha occ. eigenvalues -- -0.48266 -0.47568 -0.46394 -0.45957 -0.45531 Alpha occ. eigenvalues -- -0.45019 -0.44735 -0.42552 -0.42229 -0.42041 Alpha occ. eigenvalues -- -0.40892 -0.40548 -0.40460 -0.39615 -0.38803 Alpha occ. eigenvalues -- -0.32174 -0.31659 -0.29863 -0.29682 -0.26918 Alpha occ. eigenvalues -- -0.25795 Alpha virt. eigenvalues -- 0.02673 0.03274 0.03848 0.04430 0.08089 Alpha virt. eigenvalues -- 0.11265 0.12628 0.13755 0.14427 0.16118 Alpha virt. eigenvalues -- 0.16447 0.16980 0.17685 0.18983 0.19298 Alpha virt. eigenvalues -- 0.19416 0.19645 0.20308 0.20405 0.21222 Alpha virt. eigenvalues -- 0.22011 0.22331 0.22756 0.23425 0.24435 Alpha virt. eigenvalues -- 0.25334 0.25502 0.26074 0.27411 0.27726 Alpha virt. eigenvalues -- 0.28010 0.30054 0.31551 0.33498 0.34837 Alpha virt. eigenvalues -- 0.36173 0.37351 0.38194 0.39070 0.39664 Alpha virt. eigenvalues -- 0.40502 0.41786 0.43330 0.44355 0.51040 Alpha virt. eigenvalues -- 0.52873 0.53307 0.54641 0.54810 0.56569 Alpha virt. eigenvalues -- 0.56765 0.57125 0.57751 0.58268 0.58472 Alpha virt. eigenvalues -- 0.59561 0.59900 0.60613 0.61433 0.62407 Alpha virt. eigenvalues -- 0.63810 0.64177 0.64741 0.64925 0.65346 Alpha virt. eigenvalues -- 0.66031 0.66688 0.67007 0.67656 0.68568 Alpha virt. eigenvalues -- 0.69397 0.70079 0.71485 0.72349 0.72686 Alpha virt. eigenvalues -- 0.74703 0.74982 0.76886 0.77266 0.77987 Alpha virt. eigenvalues -- 0.78454 0.79101 0.80211 0.80754 0.81519 Alpha virt. eigenvalues -- 0.82036 0.83741 0.84232 0.87529 0.87951 Alpha virt. eigenvalues -- 0.89144 0.89831 0.90703 0.91047 0.91840 Alpha virt. eigenvalues -- 0.92351 0.92950 0.93814 0.94050 0.94994 Alpha virt. eigenvalues -- 0.96521 0.96986 0.97019 0.97815 0.98646 Alpha virt. eigenvalues -- 0.99101 0.99578 1.00270 1.01474 1.02212 Alpha virt. eigenvalues -- 1.02636 1.03012 1.04178 1.04679 1.05266 Alpha virt. eigenvalues -- 1.05979 1.07533 1.09011 1.10306 1.11328 Alpha virt. eigenvalues -- 1.12682 1.13531 1.14820 1.16569 1.16750 Alpha virt. eigenvalues -- 1.17147 1.17719 1.20354 1.21332 1.22699 Alpha virt. eigenvalues -- 1.24106 1.27055 1.28650 1.28999 1.30656 Alpha virt. eigenvalues -- 1.31451 1.33314 1.35619 1.37721 1.39029 Alpha virt. eigenvalues -- 1.39512 1.40863 1.42935 1.44817 1.45397 Alpha virt. eigenvalues -- 1.46158 1.48195 1.48855 1.49795 1.51390 Alpha virt. eigenvalues -- 1.51824 1.52564 1.53885 1.55015 1.55599 Alpha virt. eigenvalues -- 1.56195 1.57307 1.63464 1.69449 1.70172 Alpha virt. eigenvalues -- 1.71646 1.72978 1.75836 1.78755 1.79552 Alpha virt. eigenvalues -- 1.80493 1.81610 1.83096 1.83913 1.85833 Alpha virt. eigenvalues -- 1.86414 1.87178 1.88124 1.89241 1.89907 Alpha virt. eigenvalues -- 1.90636 1.91746 1.93552 1.94098 1.95303 Alpha virt. eigenvalues -- 1.95787 1.97471 1.98961 1.99921 2.00865 Alpha virt. eigenvalues -- 2.01666 2.03030 2.04366 2.05146 2.05958 Alpha virt. eigenvalues -- 2.06542 2.08725 2.10556 2.11062 2.12094 Alpha virt. eigenvalues -- 2.13659 2.15836 2.16905 2.17253 2.17964 Alpha virt. eigenvalues -- 2.19769 2.20412 2.24584 2.25749 2.27407 Alpha virt. eigenvalues -- 2.27687 2.27946 2.31243 2.31815 2.33113 Alpha virt. eigenvalues -- 2.33520 2.33973 2.34804 2.35796 2.35986 Alpha virt. eigenvalues -- 2.36860 2.38969 2.40104 2.42596 2.44529 Alpha virt. eigenvalues -- 2.46623 2.47346 2.48515 2.49459 2.53573 Alpha virt. eigenvalues -- 2.54335 2.59534 2.61591 2.61786 2.63792 Alpha virt. eigenvalues -- 2.64303 2.65370 2.66487 2.68885 2.69767 Alpha virt. eigenvalues -- 2.71557 2.71874 2.74291 2.77048 2.78764 Alpha virt. eigenvalues -- 2.82560 2.83749 2.85626 2.88034 2.90205 Alpha virt. eigenvalues -- 2.93047 2.93381 2.96162 3.00427 3.05609 Alpha virt. eigenvalues -- 3.06817 3.08885 3.23796 3.25583 3.42766 Alpha virt. eigenvalues -- 3.44056 3.96406 4.05518 4.11222 4.12373 Alpha virt. eigenvalues -- 4.13717 4.15756 4.18149 4.21099 4.23654 Alpha virt. eigenvalues -- 4.26107 4.28193 4.30883 4.36354 4.38596 Alpha virt. eigenvalues -- 4.42772 4.46947 4.49335 4.56817 4.60568 Alpha virt. eigenvalues -- 4.78596 4.96256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.910774 0.226137 -0.045476 -0.005073 0.000138 0.000020 2 O 0.226137 8.334846 0.236730 -0.064901 0.003245 0.000212 3 C -0.045476 0.236730 4.745709 0.458528 -0.005706 -0.039719 4 C -0.005073 -0.064901 0.458528 5.177489 0.503316 -0.050882 5 C 0.000138 0.003245 -0.005706 0.503316 4.791222 0.571478 6 C 0.000020 0.000212 -0.039719 -0.050882 0.571478 4.941854 7 C -0.000147 0.003292 -0.052245 -0.045537 -0.025490 0.525452 8 C 0.004322 -0.057425 0.479327 -0.040470 -0.031846 -0.029762 9 O 0.000208 -0.011442 -0.068418 0.005221 -0.000020 0.003259 10 H -0.000959 0.023864 -0.012282 0.001311 -0.000083 -0.000147 11 H 0.000003 -0.000053 0.006448 0.000235 0.003375 -0.035725 12 H 0.000000 0.000002 0.000401 0.005591 -0.041139 0.356430 13 C -0.000010 -0.000043 0.004190 -0.044497 0.334976 -0.056347 14 N 0.000000 0.000000 -0.000059 0.001953 -0.073277 -0.001263 15 C 0.000000 0.000000 0.000004 -0.000140 -0.002703 0.000553 16 C 0.000000 0.000000 -0.000001 -0.000003 0.000430 -0.004429 17 C 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000142 18 C 0.000000 0.000000 0.000000 0.000000 0.000004 0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000013 20 C 0.000000 0.000000 0.000000 -0.000013 0.000120 0.000299 21 H 0.000000 0.000000 0.000000 0.000000 0.000271 0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 28 H 0.000000 0.000000 0.000000 0.000000 0.000101 -0.000060 29 C 0.000000 0.000000 -0.000010 0.000160 0.000349 0.001487 30 C -0.000001 0.000000 -0.000031 -0.002783 -0.007135 -0.000631 31 H 0.000000 0.000000 -0.000004 0.000042 -0.000009 0.000032 32 H -0.000005 -0.000003 -0.000193 0.004440 0.007509 0.000586 33 H 0.000000 0.000000 0.000001 0.000042 0.000108 0.000000 34 O 0.000000 0.000000 0.000000 -0.000003 -0.000111 -0.000031 35 H 0.000000 0.000000 -0.000157 -0.000342 -0.032212 -0.003095 36 H -0.000003 0.000000 0.000409 -0.002235 -0.055994 0.004603 37 H 0.005771 -0.006129 -0.038178 0.354590 -0.034987 0.004944 38 H 0.391614 -0.031904 0.003095 0.000175 0.000003 0.000000 39 H 0.375412 -0.035882 -0.003832 0.003998 -0.000082 -0.000005 40 H 0.375670 -0.035852 -0.004083 0.004220 -0.000150 -0.000005 7 8 9 10 11 12 1 C -0.000147 0.004322 0.000208 -0.000959 0.000003 0.000000 2 O 0.003292 -0.057425 -0.011442 0.023864 -0.000053 0.000002 3 C -0.052245 0.479327 -0.068418 -0.012282 0.006448 0.000401 4 C -0.045537 -0.040470 0.005221 0.001311 0.000235 0.005591 5 C -0.025490 -0.031846 -0.000020 -0.000083 0.003375 -0.041139 6 C 0.525452 -0.029762 0.003259 -0.000147 -0.035725 0.356430 7 C 4.939756 0.575656 -0.056106 0.005005 0.355784 -0.034083 8 C 0.575656 4.567379 0.292223 -0.034245 -0.030648 0.003723 9 O -0.056106 0.292223 8.265889 0.251232 -0.001515 -0.000049 10 H 0.005005 -0.034245 0.251232 0.317590 -0.000245 0.000004 11 H 0.355784 -0.030648 -0.001515 -0.000245 0.526115 -0.004372 12 H -0.034083 0.003723 -0.000049 0.000004 -0.004372 0.538773 13 C 0.004844 0.000674 0.000000 0.000000 -0.000148 -0.009089 14 N 0.000186 -0.000015 0.000000 0.000000 0.000007 -0.000650 15 C 0.000094 -0.000001 0.000000 0.000000 0.000000 0.004245 16 C 0.000077 0.000001 0.000000 0.000000 -0.000006 0.007305 17 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000313 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000107 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000015 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 28 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.001522 29 C -0.000036 -0.000005 0.000000 0.000000 0.000001 0.000352 30 C 0.000033 0.000028 0.000000 0.000000 0.000000 -0.000036 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 32 H -0.000224 -0.000037 0.000000 0.000000 -0.000001 0.000059 33 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000041 35 H -0.000032 0.000031 0.000000 0.000000 0.000001 0.000541 36 H -0.000060 -0.000024 0.000000 0.000000 0.000002 0.000060 37 H 0.000430 0.002220 -0.000040 -0.000011 0.000014 -0.000151 38 H 0.000005 0.000022 0.000005 -0.000100 0.000000 0.000000 39 H -0.000006 -0.000197 -0.000016 0.000076 0.000000 0.000000 40 H -0.000008 -0.000182 -0.000015 0.000078 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 2 O -0.000043 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.004190 -0.000059 0.000004 -0.000001 0.000000 0.000000 4 C -0.044497 0.001953 -0.000140 -0.000003 0.000000 0.000000 5 C 0.334976 -0.073277 -0.002703 0.000430 0.000001 0.000004 6 C -0.056347 -0.001263 0.000553 -0.004429 -0.000142 0.000004 7 C 0.004844 0.000186 0.000094 0.000077 -0.000001 0.000000 8 C 0.000674 -0.000015 -0.000001 0.000001 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000148 0.000007 0.000000 -0.000006 0.000000 0.000000 12 H -0.009089 -0.000650 0.004245 0.007305 0.000313 -0.000010 13 C 5.073736 0.264589 -0.035674 0.003415 -0.000120 -0.000011 14 N 0.264589 7.358135 0.200205 -0.066102 0.005588 0.000481 15 C -0.035674 0.200205 4.602286 0.563752 -0.022297 -0.028110 16 C 0.003415 -0.066102 0.563752 4.918067 0.515240 -0.035356 17 C -0.000120 0.005588 -0.022297 0.515240 4.960023 0.562886 18 C -0.000011 0.000481 -0.028110 -0.035356 0.562886 4.663537 19 C 0.000122 0.004982 -0.026393 -0.047658 -0.027616 0.574293 20 C -0.009121 -0.060851 0.570708 -0.053442 -0.048363 -0.038685 21 H 0.001252 -0.005293 -0.039591 0.005018 0.000422 0.003252 22 H -0.000003 -0.000123 0.003278 0.000491 0.005154 -0.041019 23 C 0.000000 0.000001 0.000383 0.006073 -0.061834 0.349249 24 H 0.000000 0.000000 0.000039 -0.000159 -0.002312 -0.028132 25 H 0.000000 0.000000 0.000008 0.000174 -0.002967 -0.031882 26 H 0.000000 0.000000 0.000007 -0.000149 0.003223 -0.032588 27 H 0.000002 -0.000116 0.003048 -0.033914 0.363084 -0.043045 28 H -0.000098 -0.009031 -0.032939 0.359724 -0.032690 0.003036 29 C -0.031120 0.231340 -0.017830 -0.002159 0.000073 0.000023 30 C -0.001108 -0.130547 0.006390 0.000191 -0.000003 0.000000 31 H -0.002312 0.001385 -0.000308 -0.000001 0.000000 0.000000 32 H -0.002293 0.000986 -0.000213 0.000014 0.000000 0.000000 33 H 0.000236 0.004666 -0.000086 -0.000005 0.000000 0.000000 34 O 0.002906 -0.104001 0.003669 -0.001600 -0.000362 0.000024 35 H 0.376307 -0.039371 -0.002463 0.000283 -0.000033 -0.000013 36 H 0.379135 -0.036568 0.003182 -0.000181 0.000004 0.000000 37 H -0.007536 0.000131 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000013 0.000000 0.000000 0.000000 0.000000 5 C 0.000002 0.000120 0.000271 0.000000 0.000000 0.000000 6 C 0.000013 0.000299 0.000001 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000107 -0.000008 0.000015 0.000000 0.000000 0.000000 13 C 0.000122 -0.009121 0.001252 -0.000003 0.000000 0.000000 14 N 0.004982 -0.060851 -0.005293 -0.000123 0.000001 0.000000 15 C -0.026393 0.570708 -0.039591 0.003278 0.000383 0.000039 16 C -0.047658 -0.053442 0.005018 0.000491 0.006073 -0.000159 17 C -0.027616 -0.048363 0.000422 0.005154 -0.061834 -0.002312 18 C 0.574293 -0.038685 0.003252 -0.041019 0.349249 -0.028132 19 C 4.943084 0.517808 -0.032268 0.361927 -0.060004 -0.001753 20 C 0.517808 4.953454 0.357164 -0.035719 0.006431 -0.000156 21 H -0.032268 0.357164 0.551000 -0.004582 -0.000156 0.000002 22 H 0.361927 -0.035719 -0.004582 0.557437 -0.007241 0.000413 23 C -0.060004 0.006431 -0.000156 -0.007241 5.196456 0.372258 24 H -0.001753 -0.000156 0.000002 0.000413 0.372258 0.527887 25 H 0.002807 -0.000156 0.000002 0.000023 0.375266 -0.027870 26 H -0.002944 0.000193 -0.000006 0.004287 0.375316 -0.027219 27 H 0.005010 0.000646 0.000017 -0.000162 -0.006775 0.000458 28 H 0.000446 0.004871 -0.000139 0.000014 -0.000143 0.000001 29 C -0.000071 0.001618 0.000066 0.000000 0.000000 0.000000 30 C 0.000001 -0.000260 -0.000015 0.000000 0.000000 0.000000 31 H 0.000000 0.000033 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 34 O -0.000027 -0.000282 -0.000010 0.000000 0.000000 0.000000 35 H -0.000116 0.004965 0.001944 0.000019 0.000000 0.000000 36 H -0.000011 0.000247 -0.000303 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000010 -0.000031 4 C 0.000000 0.000000 0.000000 0.000000 0.000160 -0.002783 5 C 0.000000 0.000000 0.000000 0.000101 0.000349 -0.007135 6 C 0.000000 0.000000 -0.000004 -0.000060 0.001487 -0.000631 7 C 0.000000 0.000000 0.000000 -0.000013 -0.000036 0.000033 8 C 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000028 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 12 H 0.000000 0.000000 0.000008 0.001522 0.000352 -0.000036 13 C 0.000000 0.000000 0.000002 -0.000098 -0.031120 -0.001108 14 N 0.000000 0.000000 -0.000116 -0.009031 0.231340 -0.130547 15 C 0.000008 0.000007 0.003048 -0.032939 -0.017830 0.006390 16 C 0.000174 -0.000149 -0.033914 0.359724 -0.002159 0.000191 17 C -0.002967 0.003223 0.363084 -0.032690 0.000073 -0.000003 18 C -0.031882 -0.032588 -0.043045 0.003036 0.000023 0.000000 19 C 0.002807 -0.002944 0.005010 0.000446 -0.000071 0.000001 20 C -0.000156 0.000193 0.000646 0.004871 0.001618 -0.000260 21 H 0.000002 -0.000006 0.000017 -0.000139 0.000066 -0.000015 22 H 0.000023 0.004287 -0.000162 0.000014 0.000000 0.000000 23 C 0.375266 0.375316 -0.006775 -0.000143 0.000000 0.000000 24 H -0.027870 -0.027219 0.000458 0.000001 0.000000 0.000000 25 H 0.533264 -0.025359 0.003812 -0.000004 0.000000 0.000000 26 H -0.025359 0.535174 0.000036 0.000002 0.000000 0.000000 27 H 0.003812 0.000036 0.552875 -0.004055 -0.000010 0.000000 28 H -0.000004 0.000002 -0.004055 0.515579 0.004620 -0.000027 29 C 0.000000 0.000000 -0.000010 0.004620 4.332971 0.356362 30 C 0.000000 0.000000 0.000000 -0.000027 0.356362 5.364005 31 H 0.000000 0.000000 0.000000 0.000003 -0.021807 0.359048 32 H 0.000000 0.000000 0.000000 -0.000018 -0.019948 0.351793 33 H 0.000000 0.000000 0.000000 0.000009 -0.023620 0.365592 34 O 0.000000 0.000000 -0.000008 0.004065 0.602674 -0.083660 35 H 0.000000 0.000000 0.000000 0.000021 0.003048 -0.000160 36 H 0.000000 0.000000 0.000000 -0.000010 -0.005055 0.003804 37 H 0.000000 0.000000 0.000000 0.000000 -0.000017 0.000035 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 -0.000005 0.000000 0.000000 0.000000 -0.000003 2 O 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 3 C -0.000004 -0.000193 0.000001 0.000000 -0.000157 0.000409 4 C 0.000042 0.004440 0.000042 -0.000003 -0.000342 -0.002235 5 C -0.000009 0.007509 0.000108 -0.000111 -0.032212 -0.055994 6 C 0.000032 0.000586 0.000000 -0.000031 -0.003095 0.004603 7 C 0.000000 -0.000224 -0.000001 0.000000 -0.000032 -0.000060 8 C 0.000000 -0.000037 0.000000 0.000000 0.000031 -0.000024 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 0.000001 0.000002 12 H -0.000002 0.000059 0.000000 -0.000041 0.000541 0.000060 13 C -0.002312 -0.002293 0.000236 0.002906 0.376307 0.379135 14 N 0.001385 0.000986 0.004666 -0.104001 -0.039371 -0.036568 15 C -0.000308 -0.000213 -0.000086 0.003669 -0.002463 0.003182 16 C -0.000001 0.000014 -0.000005 -0.001600 0.000283 -0.000181 17 C 0.000000 0.000000 0.000000 -0.000362 -0.000033 0.000004 18 C 0.000000 0.000000 0.000000 0.000024 -0.000013 0.000000 19 C 0.000000 0.000000 0.000000 -0.000027 -0.000116 -0.000011 20 C 0.000033 -0.000006 0.000002 -0.000282 0.004965 0.000247 21 H 0.000000 0.000000 0.000000 -0.000010 0.001944 -0.000303 22 H 0.000000 0.000000 0.000000 0.000000 0.000019 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000000 28 H 0.000003 -0.000018 0.000009 0.004065 0.000021 -0.000010 29 C -0.021807 -0.019948 -0.023620 0.602674 0.003048 -0.005055 30 C 0.359048 0.351793 0.365592 -0.083660 -0.000160 0.003804 31 H 0.524004 -0.026250 -0.018969 0.000936 0.000064 0.002488 32 H -0.026250 0.510422 -0.017805 0.001650 0.000370 -0.002875 33 H -0.018969 -0.017805 0.477935 0.004441 -0.000003 0.000032 34 O 0.000936 0.001650 0.004441 8.081784 -0.000083 0.000074 35 H 0.000064 0.000370 -0.000003 -0.000083 0.516836 -0.027124 36 H 0.002488 -0.002875 0.000032 0.000074 -0.027124 0.561071 37 H 0.000014 0.000210 0.000000 0.000000 0.000337 0.006393 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000028 0.000000 0.000000 0.000000 0.000006 40 H 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000012 37 38 39 40 1 C 0.005771 0.391614 0.375412 0.375670 2 O -0.006129 -0.031904 -0.035882 -0.035852 3 C -0.038178 0.003095 -0.003832 -0.004083 4 C 0.354590 0.000175 0.003998 0.004220 5 C -0.034987 0.000003 -0.000082 -0.000150 6 C 0.004944 0.000000 -0.000005 -0.000005 7 C 0.000430 0.000005 -0.000006 -0.000008 8 C 0.002220 0.000022 -0.000197 -0.000182 9 O -0.000040 0.000005 -0.000016 -0.000015 10 H -0.000011 -0.000100 0.000076 0.000078 11 H 0.000014 0.000000 0.000000 0.000000 12 H -0.000151 0.000000 0.000000 0.000000 13 C -0.007536 0.000000 0.000002 0.000004 14 N 0.000131 0.000000 0.000000 0.000000 15 C -0.000001 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 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 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 29 C -0.000017 0.000000 0.000000 0.000000 30 C 0.000035 0.000000 0.000000 0.000000 31 H 0.000014 0.000000 0.000000 0.000000 32 H 0.000210 0.000000 0.000028 -0.000001 33 H 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 35 H 0.000337 0.000000 0.000000 0.000000 36 H 0.006393 0.000000 0.000006 -0.000012 37 H 0.551933 -0.000017 0.000874 0.000901 38 H -0.000017 0.498561 -0.027590 -0.027536 39 H 0.000874 -0.027590 0.560578 -0.044641 40 H 0.000901 -0.027536 -0.044641 0.559848 Mulliken charges: 1 1 C -0.238395 2 O -0.584693 3 C 0.335550 4 C -0.264431 5 C 0.094296 6 C -0.188978 7 C -0.196625 8 C 0.299250 9 O -0.680416 10 H 0.448911 11 H 0.180728 12 H 0.170392 13 C -0.246861 14 N -0.547368 15 C 0.246897 16 C -0.135088 17 C -0.217273 18 C 0.122060 19 C -0.211527 20 C -0.171498 21 H 0.161937 22 H 0.155806 23 C -0.545282 24 H 0.186544 25 H 0.172880 26 H 0.170025 27 H 0.159091 28 H 0.185209 29 C 0.586546 30 C -0.580885 31 H 0.181615 32 H 0.191804 33 H 0.207423 34 O -0.512005 35 H 0.200436 36 H 0.168944 37 H 0.158270 38 H 0.193667 39 H 0.171279 40 H 0.171763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298314 2 O -0.584693 3 C 0.335550 4 C -0.106161 5 C 0.094296 6 C -0.018586 7 C -0.015897 8 C 0.299250 9 O -0.231505 13 C 0.122518 14 N -0.547368 15 C 0.246897 16 C 0.050121 17 C -0.058181 18 C 0.122060 19 C -0.055721 20 C -0.009561 23 C -0.015833 29 C 0.586546 30 C -0.000043 34 O -0.512005 Electronic spatial extent (au): = 8039.8449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9631 Y= 0.2612 Z= 4.0764 Tot= 5.0463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.3558 YY= -127.4364 ZZ= -121.2996 XY= 19.3371 XZ= 2.9951 YZ= 8.6524 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6748 YY= -9.4058 ZZ= -3.2690 XY= 19.3371 XZ= 2.9951 YZ= 8.6524 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 108.0876 YYY= 10.8069 ZZZ= 11.4765 XYY= 20.2345 XXY= -11.1972 XXZ= 54.5469 XZZ= 10.1270 YZZ= -4.5376 YYZ= 11.6174 XYZ= -14.8643 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7019.7013 YYYY= -1724.6891 ZZZZ= -844.6160 XXXY= 198.1715 XXXZ= 152.7995 YYYX= 46.5657 YYYZ= 23.9087 ZZZX= 5.0322 ZZZY= 23.1981 XXYY= -1664.7251 XXZZ= -1424.9368 YYZZ= -447.2703 XXYZ= 46.5584 YYXZ= 0.1131 ZZXY= 46.9490 N-N= 1.616998494150D+03 E-N=-5.418644425291D+03 KE= 9.310716724823D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001888165 -0.000101339 0.009667598 2 8 0.008834076 0.000123636 -0.006923063 3 6 -0.003953512 -0.000582981 -0.000924574 4 6 -0.001861422 0.001280217 0.004243569 5 6 -0.004290830 -0.003217935 0.003600793 6 6 -0.002986250 0.001347916 -0.003755456 7 6 -0.000993117 -0.000770035 -0.002892078 8 6 -0.001531824 0.000764899 0.004319049 9 8 0.003656651 -0.000080805 -0.010126518 10 1 0.002941979 -0.000089336 0.004927770 11 1 -0.000124495 0.000095281 -0.001412471 12 1 -0.000453288 -0.000218824 -0.000477561 13 6 0.002513424 0.002892617 -0.000612570 14 7 0.001146124 0.003314350 -0.000680338 15 6 0.002024405 -0.002731123 0.002012305 16 6 0.004421241 -0.002661453 -0.002108606 17 6 -0.002181616 -0.001589889 -0.002111066 18 6 -0.001177328 0.003595291 -0.004094311 19 6 -0.002085635 0.001189687 0.001845001 20 6 0.000935428 0.002457139 0.004248062 21 1 -0.000525445 0.000093749 0.001073067 22 1 -0.000451569 0.000982445 0.000684457 23 6 -0.000912489 -0.001065132 0.000413062 24 1 -0.000082427 0.000118561 -0.000068989 25 1 0.000378762 0.000004963 0.000045208 26 1 0.000315663 0.000115942 0.000170590 27 1 0.000224816 -0.000372620 -0.001198900 28 1 0.000016060 -0.000491929 -0.000694643 29 6 0.015532385 0.008656774 0.011436993 30 6 0.000899380 0.002037274 0.000629065 31 1 0.000238492 -0.000474842 0.000050494 32 1 -0.000506664 -0.000161832 0.000161738 33 1 -0.000239894 -0.000448780 -0.000170486 34 8 -0.017705501 -0.014265992 -0.012142136 35 1 -0.000540015 0.000416376 0.000184180 36 1 0.000028614 -0.000105882 0.000437486 37 1 -0.000565580 -0.000093950 0.000722004 38 1 0.000018313 -0.000039806 -0.000838532 39 1 0.000492389 0.000476753 0.000205083 40 1 0.000438863 -0.000399386 0.000154723 ------------------------------------------------------------------- Cartesian Forces: Max 0.017705501 RMS 0.003864987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025772434 RMS 0.002532330 Search for a local minimum. Step number 1 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00564 0.00588 0.00681 0.00827 0.01086 Eigenvalues --- 0.01269 0.01311 0.01345 0.01490 0.01509 Eigenvalues --- 0.01859 0.01859 0.01977 0.02050 0.02073 Eigenvalues --- 0.02085 0.02091 0.02107 0.02112 0.02115 Eigenvalues --- 0.02125 0.02127 0.02129 0.02129 0.02137 Eigenvalues --- 0.02139 0.02143 0.02162 0.02174 0.04788 Eigenvalues --- 0.06444 0.07070 0.07157 0.07177 0.07562 Eigenvalues --- 0.10108 0.10204 0.10686 0.13414 0.15991 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.16000 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 0.21990 0.22000 0.22373 0.22961 Eigenvalues --- 0.23478 0.23992 0.24602 0.24952 0.24958 Eigenvalues --- 0.24963 0.24971 0.24993 0.24993 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.30828 0.31007 Eigenvalues --- 0.31714 0.34101 0.34182 0.34233 0.34260 Eigenvalues --- 0.34264 0.34340 0.34370 0.34388 0.34516 Eigenvalues --- 0.34824 0.34896 0.34926 0.34935 0.35046 Eigenvalues --- 0.35131 0.35192 0.35217 0.35362 0.36299 Eigenvalues --- 0.41166 0.41536 0.41595 0.41833 0.41870 Eigenvalues --- 0.41989 0.45014 0.45574 0.45598 0.45728 Eigenvalues --- 0.46015 0.46478 0.46621 0.46823 0.47777 Eigenvalues --- 0.49384 0.51711 0.51906 0.90342 RFO step: Lambda=-2.45537672D-03 EMin= 5.64189000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05222854 RMS(Int)= 0.00068209 Iteration 2 RMS(Cart)= 0.00114736 RMS(Int)= 0.00002097 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00002096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69518 -0.00922 0.00000 -0.02206 -0.02206 2.67312 R2 2.05844 0.00021 0.00000 0.00060 0.00060 2.05904 R3 2.06894 0.00054 0.00000 0.00156 0.00156 2.07050 R4 2.06886 0.00046 0.00000 0.00133 0.00133 2.07019 R5 2.60492 -0.00807 0.00000 -0.01626 -0.01626 2.58866 R6 2.63259 -0.00582 0.00000 -0.01249 -0.01248 2.62010 R7 2.66007 -0.00409 0.00000 -0.00918 -0.00918 2.65089 R8 2.65324 -0.00359 0.00000 -0.00805 -0.00804 2.64520 R9 2.05462 -0.00076 0.00000 -0.00215 -0.00215 2.05247 R10 2.64045 -0.00531 0.00000 -0.01145 -0.01144 2.62901 R11 2.86000 0.00223 0.00000 0.00712 0.00712 2.86712 R12 2.63930 -0.00292 0.00000 -0.00617 -0.00617 2.63313 R13 2.05324 -0.00064 0.00000 -0.00181 -0.00181 2.05143 R14 2.62841 -0.00492 0.00000 -0.01027 -0.01028 2.61813 R15 2.05364 -0.00139 0.00000 -0.00393 -0.00393 2.04970 R16 2.58177 -0.00823 0.00000 -0.01584 -0.01584 2.56593 R17 1.84690 -0.00561 0.00000 -0.01076 -0.01076 1.83614 R18 2.76917 -0.00104 0.00000 -0.00283 -0.00283 2.76634 R19 2.06760 -0.00058 0.00000 -0.00167 -0.00167 2.06593 R20 2.07160 -0.00045 0.00000 -0.00131 -0.00131 2.07029 R21 2.69999 0.00088 0.00000 0.00213 0.00213 2.70211 R22 2.62177 -0.00467 0.00000 -0.00973 -0.00973 2.61205 R23 2.64651 -0.00482 0.00000 -0.01060 -0.01061 2.63590 R24 2.64336 -0.00497 0.00000 -0.01084 -0.01084 2.63251 R25 2.63320 -0.00428 0.00000 -0.00913 -0.00913 2.62407 R26 2.05091 -0.00064 0.00000 -0.00179 -0.00179 2.04912 R27 2.64828 -0.00418 0.00000 -0.00909 -0.00909 2.63919 R28 2.05795 -0.00123 0.00000 -0.00349 -0.00349 2.05446 R29 2.64531 -0.00497 0.00000 -0.01076 -0.01076 2.63455 R30 2.84671 0.00050 0.00000 0.00157 0.00157 2.84827 R31 2.63577 -0.00359 0.00000 -0.00767 -0.00766 2.62811 R32 2.05780 -0.00124 0.00000 -0.00351 -0.00351 2.05429 R33 2.05600 -0.00100 0.00000 -0.00285 -0.00285 2.05315 R34 2.07025 -0.00002 0.00000 -0.00005 -0.00005 2.07020 R35 2.06710 -0.00008 0.00000 -0.00024 -0.00024 2.06686 R36 2.06680 -0.00010 0.00000 -0.00029 -0.00029 2.06651 R37 2.86341 -0.00030 0.00000 -0.00096 -0.00096 2.86246 R38 2.32776 -0.02577 0.00000 -0.02845 -0.02845 2.29931 R39 2.06939 0.00012 0.00000 0.00034 0.00034 2.06973 R40 2.06468 0.00055 0.00000 0.00160 0.00160 2.06628 R41 2.05962 -0.00048 0.00000 -0.00137 -0.00137 2.05825 A1 1.84267 0.00161 0.00000 0.01101 0.01101 1.85369 A2 1.93642 -0.00085 0.00000 -0.00585 -0.00586 1.93055 A3 1.93629 -0.00070 0.00000 -0.00492 -0.00494 1.93135 A4 1.91571 -0.00002 0.00000 0.00102 0.00102 1.91673 A5 1.91597 -0.00008 0.00000 0.00066 0.00066 1.91664 A6 1.91559 0.00009 0.00000 -0.00144 -0.00147 1.91412 A7 2.03725 -0.00011 0.00000 -0.00042 -0.00042 2.03683 A8 2.20527 -0.00197 0.00000 -0.00762 -0.00762 2.19765 A9 1.97709 0.00201 0.00000 0.00816 0.00815 1.98525 A10 2.10082 -0.00004 0.00000 -0.00055 -0.00056 2.10026 A11 2.09156 0.00094 0.00000 0.00363 0.00363 2.09519 A12 2.10763 -0.00101 0.00000 -0.00506 -0.00507 2.10255 A13 2.08390 0.00006 0.00000 0.00152 0.00151 2.08541 A14 2.08680 -0.00090 0.00000 -0.00344 -0.00352 2.08328 A15 2.08584 -0.00054 0.00000 -0.00163 -0.00172 2.08411 A16 2.10913 0.00146 0.00000 0.00630 0.00621 2.11533 A17 2.10363 0.00026 0.00000 0.00127 0.00126 2.10489 A18 2.09006 -0.00028 0.00000 -0.00155 -0.00157 2.08849 A19 2.08948 0.00003 0.00000 0.00034 0.00032 2.08980 A20 2.09557 -0.00004 0.00000 0.00012 0.00011 2.09567 A21 2.12017 0.00026 0.00000 0.00144 0.00143 2.12160 A22 2.06742 -0.00022 0.00000 -0.00151 -0.00151 2.06590 A23 2.08791 -0.00022 0.00000 -0.00084 -0.00086 2.08706 A24 2.09879 -0.00088 0.00000 -0.00350 -0.00349 2.09530 A25 2.09641 0.00110 0.00000 0.00438 0.00439 2.10080 A26 1.85661 0.00227 0.00000 0.01400 0.01400 1.87060 A27 1.98547 0.00296 0.00000 0.01415 0.01415 1.99962 A28 1.91819 -0.00106 0.00000 -0.00493 -0.00496 1.91323 A29 1.91787 -0.00091 0.00000 -0.00465 -0.00465 1.91322 A30 1.86165 -0.00052 0.00000 0.00021 0.00021 1.86185 A31 1.91793 -0.00099 0.00000 -0.00431 -0.00430 1.91362 A32 1.85773 0.00038 0.00000 -0.00131 -0.00133 1.85640 A33 2.06829 0.00164 0.00000 0.00656 0.00655 2.07484 A34 2.13302 -0.00205 0.00000 -0.00805 -0.00805 2.12497 A35 2.07981 0.00041 0.00000 0.00172 0.00172 2.08153 A36 2.10989 -0.00001 0.00000 0.00023 0.00022 2.11011 A37 2.08834 0.00100 0.00000 0.00422 0.00421 2.09255 A38 2.08471 -0.00099 0.00000 -0.00427 -0.00429 2.08042 A39 2.09011 0.00082 0.00000 0.00341 0.00338 2.09348 A40 2.08799 -0.00098 0.00000 -0.00506 -0.00508 2.08292 A41 2.10460 0.00017 0.00000 0.00201 0.00200 2.10660 A42 2.12076 -0.00012 0.00000 -0.00053 -0.00057 2.12018 A43 2.07837 0.00032 0.00000 0.00201 0.00198 2.08035 A44 2.08388 -0.00020 0.00000 -0.00122 -0.00124 2.08264 A45 2.05935 -0.00030 0.00000 -0.00082 -0.00088 2.05847 A46 2.10979 0.00020 0.00000 0.00098 0.00092 2.11071 A47 2.11310 0.00012 0.00000 0.00068 0.00062 2.11372 A48 2.11464 -0.00014 0.00000 -0.00065 -0.00064 2.11400 A49 2.08685 -0.00023 0.00000 -0.00150 -0.00151 2.08534 A50 2.08168 0.00036 0.00000 0.00212 0.00212 2.08380 A51 2.09650 0.00074 0.00000 0.00311 0.00306 2.09956 A52 2.09106 -0.00065 0.00000 -0.00312 -0.00318 2.08789 A53 2.09531 -0.00007 0.00000 0.00045 0.00040 2.09571 A54 1.93973 -0.00048 0.00000 -0.00386 -0.00386 1.93587 A55 1.93858 0.00049 0.00000 0.00342 0.00342 1.94200 A56 1.93918 0.00047 0.00000 0.00337 0.00336 1.94255 A57 1.87779 -0.00016 0.00000 -0.00193 -0.00193 1.87586 A58 1.87971 -0.00014 0.00000 -0.00165 -0.00164 1.87807 A59 1.88627 -0.00021 0.00000 0.00044 0.00043 1.88670 A60 2.02887 0.00132 0.00000 0.00531 0.00529 2.03417 A61 2.12997 -0.00041 0.00000 -0.00152 -0.00155 2.12842 A62 2.12408 -0.00091 0.00000 -0.00352 -0.00355 2.12053 A63 1.93590 -0.00075 0.00000 -0.00513 -0.00513 1.93077 A64 1.95335 -0.00003 0.00000 -0.00051 -0.00051 1.95283 A65 1.86830 0.00053 0.00000 0.00404 0.00404 1.87234 A66 1.88913 0.00017 0.00000 -0.00038 -0.00038 1.88875 A67 1.89916 0.00020 0.00000 0.00189 0.00189 1.90106 A68 1.91749 -0.00011 0.00000 0.00020 0.00020 1.91769 D1 3.14026 -0.00001 0.00000 -0.00104 -0.00103 3.13923 D2 -1.06853 0.00046 0.00000 0.00359 0.00356 -1.06496 D3 1.06563 -0.00050 0.00000 -0.00573 -0.00570 1.05992 D4 0.00074 0.00003 0.00000 0.00158 0.00158 0.00232 D5 3.13878 -0.00009 0.00000 -0.00388 -0.00387 3.13491 D6 3.13093 0.00008 0.00000 0.00377 0.00379 3.13472 D7 0.00444 -0.00007 0.00000 -0.00303 -0.00302 0.00143 D8 -0.00688 0.00020 0.00000 0.00956 0.00955 0.00267 D9 -3.13337 0.00005 0.00000 0.00276 0.00275 -3.13062 D10 -3.13086 0.00001 0.00000 0.00133 0.00136 -3.12950 D11 -0.00147 0.00013 0.00000 0.00555 0.00557 0.00410 D12 0.00742 -0.00011 0.00000 -0.00378 -0.00377 0.00365 D13 3.13681 0.00002 0.00000 0.00045 0.00044 3.13725 D14 0.00916 -0.00031 0.00000 -0.01579 -0.01577 -0.00661 D15 3.09389 0.00017 0.00000 0.00898 0.00890 3.10279 D16 3.13586 -0.00017 0.00000 -0.00914 -0.00909 3.12677 D17 -0.06260 0.00031 0.00000 0.01563 0.01558 -0.04702 D18 -0.01210 0.00032 0.00000 0.01642 0.01639 0.00429 D19 3.13663 0.00009 0.00000 0.00651 0.00650 -3.14006 D20 -3.09605 -0.00010 0.00000 -0.00842 -0.00846 -3.10451 D21 0.05267 -0.00033 0.00000 -0.01833 -0.01835 0.03432 D22 2.49314 -0.00042 0.00000 -0.02338 -0.02340 2.46974 D23 -1.70415 0.00014 0.00000 -0.01721 -0.01725 -1.72140 D24 0.33458 -0.00056 0.00000 -0.02444 -0.02445 0.31013 D25 -0.70606 -0.00001 0.00000 0.00138 0.00140 -0.70466 D26 1.37983 0.00055 0.00000 0.00755 0.00756 1.38739 D27 -2.86462 -0.00016 0.00000 0.00032 0.00035 -2.86427 D28 0.01272 -0.00022 0.00000 -0.01067 -0.01070 0.00202 D29 -3.13688 -0.00009 0.00000 -0.00471 -0.00472 3.14158 D30 -3.13601 0.00001 0.00000 -0.00077 -0.00080 -3.13681 D31 -0.00242 0.00014 0.00000 0.00518 0.00518 0.00276 D32 -0.01026 0.00011 0.00000 0.00427 0.00428 -0.00598 D33 -3.13966 0.00001 0.00000 0.00010 0.00011 -3.13955 D34 3.13910 -0.00001 0.00000 -0.00152 -0.00152 3.13758 D35 0.00970 -0.00012 0.00000 -0.00568 -0.00569 0.00401 D36 0.00585 0.00005 0.00000 0.00241 0.00241 0.00826 D37 3.13518 0.00016 0.00000 0.00662 0.00661 -3.14139 D38 1.75638 0.00012 0.00000 0.01177 0.01178 1.76816 D39 -1.31561 0.00005 0.00000 0.00795 0.00796 -1.30765 D40 -0.36134 -0.00002 0.00000 0.00908 0.00906 -0.35228 D41 2.84986 -0.00010 0.00000 0.00525 0.00524 2.85510 D42 -2.36828 0.00031 0.00000 0.01265 0.01265 -2.35563 D43 0.84292 0.00024 0.00000 0.00882 0.00882 0.85174 D44 -2.14778 -0.00087 0.00000 -0.05703 -0.05705 -2.20483 D45 0.97003 -0.00070 0.00000 -0.04878 -0.04878 0.92124 D46 0.92638 -0.00090 0.00000 -0.05373 -0.05373 0.87265 D47 -2.23900 -0.00073 0.00000 -0.04548 -0.04546 -2.28446 D48 -0.08657 0.00003 0.00000 0.00312 0.00312 -0.08346 D49 3.07947 -0.00012 0.00000 -0.00906 -0.00907 3.07039 D50 3.12507 -0.00009 0.00000 -0.00092 -0.00091 3.12416 D51 0.00792 -0.00024 0.00000 -0.01310 -0.01310 -0.00517 D52 3.12040 -0.00016 0.00000 -0.00640 -0.00640 3.11399 D53 -0.05459 0.00014 0.00000 0.00619 0.00617 -0.04842 D54 0.00254 -0.00035 0.00000 -0.01474 -0.01473 -0.01219 D55 3.11074 -0.00005 0.00000 -0.00215 -0.00216 3.10859 D56 -3.10470 0.00010 0.00000 0.00324 0.00322 -3.10148 D57 0.06336 -0.00036 0.00000 -0.01590 -0.01589 0.04747 D58 0.01346 0.00028 0.00000 0.01142 0.01140 0.02486 D59 -3.10167 -0.00018 0.00000 -0.00771 -0.00771 -3.10938 D60 -0.02199 0.00041 0.00000 0.01842 0.01844 -0.00355 D61 3.13987 0.00007 0.00000 0.00357 0.00358 -3.13973 D62 -3.12987 0.00013 0.00000 0.00585 0.00583 -3.12403 D63 0.03199 -0.00021 0.00000 -0.00900 -0.00902 0.02297 D64 0.02460 -0.00038 0.00000 -0.01807 -0.01806 0.00654 D65 3.12006 -0.00001 0.00000 0.00265 0.00266 3.12272 D66 -3.13732 -0.00003 0.00000 -0.00315 -0.00315 -3.14047 D67 -0.04186 0.00034 0.00000 0.01758 0.01757 -0.02429 D68 -0.00822 0.00028 0.00000 0.01452 0.01451 0.00629 D69 3.12813 0.00017 0.00000 0.00929 0.00929 3.13742 D70 -3.10359 -0.00009 0.00000 -0.00626 -0.00625 -3.10984 D71 0.03277 -0.00020 0.00000 -0.01148 -0.01148 0.02129 D72 -1.48432 -0.00017 0.00000 -0.00991 -0.00992 -1.49424 D73 0.60569 -0.00037 0.00000 -0.01264 -0.01265 0.59304 D74 2.70604 0.00001 0.00000 -0.00751 -0.00751 2.69853 D75 1.60971 0.00020 0.00000 0.01142 0.01142 1.62113 D76 -2.58347 0.00000 0.00000 0.00869 0.00869 -2.57478 D77 -0.48312 0.00038 0.00000 0.01382 0.01383 -0.46928 D78 -0.01058 -0.00025 0.00000 -0.01156 -0.01158 -0.02216 D79 3.10448 0.00020 0.00000 0.00756 0.00756 3.11204 D80 3.13623 -0.00014 0.00000 -0.00634 -0.00635 3.12988 D81 -0.03189 0.00031 0.00000 0.01278 0.01279 -0.01910 D82 -1.16900 0.00015 0.00000 0.00516 0.00515 -1.16385 D83 0.94278 -0.00018 0.00000 0.00074 0.00075 0.94353 D84 3.04466 0.00001 0.00000 0.00330 0.00331 3.04796 D85 1.94823 0.00031 0.00000 0.01732 0.01732 1.96555 D86 -2.22317 -0.00001 0.00000 0.01291 0.01291 -2.21026 D87 -0.12129 0.00017 0.00000 0.01547 0.01547 -0.10583 Item Value Threshold Converged? Maximum Force 0.025772 0.000450 NO RMS Force 0.002532 0.000300 NO Maximum Displacement 0.207173 0.001800 NO RMS Displacement 0.052090 0.001200 NO Predicted change in Energy=-1.256618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041376 0.034993 -0.022806 2 8 0 0.010104 0.019945 1.391321 3 6 0 1.219933 0.003451 2.033629 4 6 0 2.464862 0.002832 1.423278 5 6 0 3.627536 -0.006775 2.202691 6 6 0 3.519041 -0.007635 3.589665 7 6 0 2.268046 -0.004193 4.203293 8 6 0 1.116734 -0.002287 3.432606 9 8 0 -0.105377 0.003460 4.024310 10 1 0 -0.768189 0.003665 3.313840 11 1 0 2.165392 -0.004812 5.283081 12 1 0 4.417573 -0.013625 4.198816 13 6 0 4.981606 -0.058596 1.520230 14 7 0 6.015175 0.760604 2.155524 15 6 0 6.984252 0.123415 2.991876 16 6 0 7.202988 0.562481 4.297637 17 6 0 8.125506 -0.091524 5.103515 18 6 0 8.847279 -1.193468 4.639565 19 6 0 8.620998 -1.618803 3.331311 20 6 0 7.710789 -0.962887 2.509460 21 1 0 7.567841 -1.291825 1.483883 22 1 0 9.172085 -2.471675 2.943156 23 6 0 9.863203 -1.879317 5.516653 24 1 0 10.837255 -1.382555 5.448981 25 1 0 9.557482 -1.861287 6.566636 26 1 0 10.002933 -2.922928 5.221360 27 1 0 8.285051 0.259924 6.119868 28 1 0 6.661278 1.426858 4.665349 29 6 0 6.031794 2.137004 2.029739 30 6 0 4.992972 2.745443 1.110441 31 1 0 5.181390 2.456850 0.070830 32 1 0 3.979961 2.429820 1.374587 33 1 0 5.078152 3.827788 1.197538 34 8 0 6.845213 2.827251 2.614862 35 1 0 5.352974 -1.086830 1.519039 36 1 0 4.875284 0.232390 0.469395 37 1 0 2.547304 0.017537 0.340393 38 1 0 -0.997916 0.044260 -0.349926 39 1 0 0.553748 0.932073 -0.387771 40 1 0 0.543920 -0.859067 -0.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414553 0.000000 3 C 2.370425 1.369860 0.000000 4 C 2.822318 2.455026 1.386498 0.000000 5 C 4.220797 3.707405 2.413553 1.399781 0.000000 6 C 5.014570 4.140787 2.776197 2.409281 1.391212 7 C 4.776977 3.606393 2.409573 2.786983 2.418808 8 C 3.619069 2.322061 1.402790 2.419685 2.795861 9 O 4.049899 2.635572 2.391497 3.656706 4.153678 10 H 3.433597 2.074147 2.364650 3.745243 4.534001 11 H 5.715371 4.448784 3.384214 3.871411 3.409791 12 H 6.080753 5.225796 3.861765 3.393665 2.146793 13 C 5.176446 4.973793 3.797053 2.519359 1.517216 14 N 6.399836 6.098644 4.856180 3.703394 2.508369 15 C 7.569654 7.156202 5.844657 4.785387 3.450697 16 C 8.380523 7.776799 6.421464 5.570008 4.182907 17 C 9.573313 8.924828 7.557788 6.752476 5.352915 18 C 10.039459 9.493109 8.148615 7.246439 5.881523 19 C 9.359223 8.977559 7.687097 6.645924 5.367223 20 C 8.138061 7.843261 6.579623 5.443542 4.204903 21 H 7.789624 7.671291 6.501992 5.264998 4.206429 22 H 9.922205 9.620720 8.377959 7.308902 6.112776 23 C 11.437591 10.849383 9.506966 8.662197 7.305635 24 H 12.186094 11.647266 10.299443 9.392685 8.025660 25 H 11.729147 11.021585 9.671614 8.957361 7.592594 26 H 11.639724 11.098933 9.791139 8.933532 7.632954 27 H 10.283055 9.533704 8.165723 7.483225 6.091622 28 H 8.230382 7.545646 6.209692 5.490790 4.162160 29 C 6.672068 6.414847 5.263656 4.200653 3.225858 30 C 5.757524 5.686493 4.754642 3.743143 3.260695 31 H 5.682772 5.867231 5.056174 3.902672 3.609535 32 H 4.816675 4.644087 3.733546 2.861498 2.597491 33 H 6.422121 6.342107 5.496404 4.637944 4.221196 34 O 7.813206 7.489775 6.321033 5.346465 4.307556 35 H 5.643478 5.457794 4.305292 3.088320 2.147331 36 H 4.862909 4.956314 3.982566 2.602445 2.149043 37 H 2.532172 2.746241 2.151549 1.086119 2.153055 38 H 1.089597 2.012123 3.256049 3.890604 5.283301 39 H 1.095663 2.071882 2.677558 2.792086 4.127966 40 H 1.095500 2.072314 2.676106 2.790298 4.129140 6 7 8 9 10 6 C 0.000000 7 C 1.393391 0.000000 8 C 2.407441 1.385454 0.000000 9 O 3.650403 2.380174 1.357830 0.000000 10 H 4.296108 3.163844 1.888670 0.971642 0.000000 11 H 2.167955 1.084656 2.126957 2.596337 3.533253 12 H 1.085570 2.149553 3.388620 4.526348 5.260762 13 C 2.534612 3.816438 4.312493 5.670244 6.023376 14 N 2.979537 4.338116 5.119343 6.444128 6.923054 15 C 3.518838 4.870977 5.885390 7.165414 7.760048 16 C 3.794433 4.968267 6.173308 7.334808 8.051074 17 C 4.849567 5.926876 7.205747 8.301876 9.072475 18 C 5.558652 6.700076 7.914353 9.053244 9.779974 19 C 5.356546 6.612664 7.677068 8.902899 9.528355 20 C 4.432844 5.780278 6.727296 8.020041 8.571716 21 H 4.740912 6.094343 6.861284 8.185952 8.632290 22 H 6.200514 7.439232 8.439557 9.662634 10.250549 23 C 6.889476 7.932680 9.185163 10.254000 11.019279 24 H 7.674876 8.768293 10.022945 11.121687 11.881362 25 H 6.982919 7.884799 9.193707 10.164229 10.985363 26 H 7.293985 8.329703 9.523356 10.591251 11.323455 27 H 5.402627 6.320393 7.659955 8.651961 9.481594 28 H 3.617806 4.643478 5.856968 6.944394 7.684336 29 C 3.653324 4.845087 5.540977 6.796704 7.241534 30 C 3.987288 4.954942 5.288449 6.480915 6.750058 31 H 4.606441 5.623305 5.819822 7.042658 7.206436 32 H 3.325689 4.105685 4.283534 5.440427 5.673787 33 H 4.781586 5.622752 5.946245 7.034564 7.299476 34 O 4.477750 5.611653 6.441309 7.633547 8.150159 35 H 2.969085 4.230142 4.773228 6.103991 6.471408 36 H 3.410732 4.560225 4.791909 6.123464 6.323920 37 H 3.391560 3.873043 3.407156 4.539622 4.453547 38 H 5.993828 5.603629 4.333758 4.464553 3.671186 39 H 5.049357 4.989317 3.973067 4.556668 4.038735 40 H 5.055301 4.996566 3.976301 4.561711 4.039381 11 12 13 14 15 11 H 0.000000 12 H 2.499606 0.000000 13 C 4.700320 2.737696 0.000000 14 N 5.018795 2.706807 1.463883 0.000000 15 C 5.337366 2.839599 2.491880 1.429897 0.000000 16 C 5.164329 2.846085 3.610300 2.457397 1.394861 17 C 5.963448 3.817501 4.767088 3.724281 2.409913 18 C 6.817230 4.605278 5.095254 4.243780 2.814237 19 C 6.934639 4.582351 4.354244 3.719458 2.414431 20 C 6.273939 3.821033 3.040520 2.443522 1.393066 21 H 6.728801 4.350729 2.865448 2.659764 2.148842 22 H 7.788094 5.497642 5.040613 4.586292 3.394624 23 C 7.926198 5.905285 6.566309 5.750974 4.321319 24 H 8.782192 6.682005 7.174718 6.220325 4.811542 25 H 7.728972 5.953074 7.046599 6.235396 4.831093 26 H 8.363388 6.380116 6.864145 6.234579 4.833553 27 H 6.182275 4.326969 5.671938 4.595546 3.390435 28 H 4.758598 2.706816 3.862596 2.675923 2.145644 29 C 5.488231 3.454824 2.486595 1.382236 2.426402 30 C 5.741954 4.181100 2.833847 2.465093 3.792101 31 H 6.505658 4.871030 2.910007 2.813965 4.150632 32 H 4.949386 3.760079 2.686395 2.745585 4.118361 33 H 6.313846 4.919399 3.900952 3.347143 4.535995 34 O 6.086107 4.058684 3.605462 2.273979 2.733532 35 H 5.049698 3.034460 1.093244 2.063162 2.508986 36 H 5.529136 3.765448 1.095550 2.102711 3.289762 37 H 4.957472 4.287926 2.706222 3.984091 5.169921 38 H 6.460627 7.072618 6.265999 7.481569 8.653838 39 H 5.969398 6.071266 4.922176 6.027017 7.309400 40 H 5.978724 6.077906 4.904196 6.255289 7.348538 16 17 18 19 20 16 C 0.000000 17 C 1.388597 0.000000 18 C 2.429807 1.396598 0.000000 19 C 2.775345 2.391401 1.394145 0.000000 20 C 2.404618 2.767740 2.425309 1.390736 0.000000 21 H 3.389511 3.854017 3.406606 2.151522 1.086482 22 H 3.862391 3.380473 2.148747 1.087084 2.144742 23 C 3.811184 2.527148 1.507241 2.527184 3.809979 24 H 4.279796 3.023192 2.156597 3.074432 4.311809 25 H 4.070215 2.706167 2.159624 3.376852 4.547315 26 H 4.565198 3.399333 2.159873 2.680069 4.055870 27 H 2.140778 1.087173 2.149359 3.379130 3.854879 28 H 1.084347 2.154399 3.412532 3.859561 3.385293 29 C 2.999031 4.335674 5.082342 4.743855 3.557876 30 C 4.450586 5.814275 6.544113 6.094381 4.805777 31 H 5.053850 6.363172 6.901950 6.250808 4.902997 32 H 4.734879 6.119446 6.890506 6.462147 5.168895 33 H 4.978732 6.316964 7.160089 6.838867 5.621609 34 O 2.844102 4.043735 4.926852 4.840879 3.889148 35 H 3.723357 4.639616 4.686067 3.774561 2.560389 36 H 4.492506 5.669562 5.932970 5.064371 3.691970 37 H 6.134504 7.335909 7.722635 6.965125 5.685742 38 H 9.440510 10.629924 11.106523 10.432680 9.221279 39 H 8.142606 9.409223 9.928478 9.242244 7.950350 40 H 8.276787 9.404480 9.722837 8.932940 7.738556 21 22 23 24 25 21 H 0.000000 22 H 2.468829 0.000000 23 C 4.677293 2.729729 0.000000 24 H 5.139971 3.199709 1.095504 0.000000 25 H 5.487926 3.694687 1.093734 1.765264 0.000000 26 H 4.749621 2.466607 1.093548 1.766538 1.770671 27 H 4.941121 4.282518 2.725946 3.108306 2.513606 28 H 4.281918 4.946580 4.680581 5.093689 4.776483 29 C 3.796614 5.651166 6.555083 6.868113 7.000018 30 C 4.803015 6.931244 8.032575 8.367732 8.475068 31 H 4.663093 6.961771 8.389202 8.697951 8.943824 32 H 5.170636 7.310486 8.386770 8.840666 8.745268 33 H 5.700087 7.713021 8.609444 8.853796 9.014277 34 O 4.332216 5.796613 6.299241 6.456864 6.704872 35 H 2.224612 4.304824 6.078744 6.753461 6.614825 36 H 3.256115 5.647473 7.403611 7.934067 7.967610 37 H 5.312983 7.540442 9.160464 9.837744 9.562357 38 H 8.861161 10.981950 12.493231 13.256485 12.762694 39 H 7.592517 9.846639 11.376822 12.048887 11.714686 40 H 7.287060 9.395461 11.090049 11.854483 11.440787 26 27 28 29 30 26 H 0.000000 27 H 3.726792 0.000000 28 H 5.513297 2.472651 0.000000 29 C 7.180481 5.032868 2.801250 0.000000 30 C 8.609866 6.489218 4.142377 1.514746 0.000000 31 H 8.872274 7.144933 4.935642 2.159354 1.095253 32 H 8.928928 6.764610 4.361709 2.173702 1.093426 33 H 9.274523 6.873369 4.505160 2.112046 1.089179 34 O 7.059007 4.577049 2.489866 1.216742 2.387629 35 H 6.220977 5.619471 4.234330 3.333875 3.870771 36 H 7.670071 6.599631 4.714081 2.720247 2.596195 37 H 9.383846 8.147566 6.133206 4.414487 3.743760 38 H 12.683142 11.317166 9.258931 7.710979 6.731998 39 H 11.645191 10.127892 7.942339 6.107798 5.023908 40 H 11.199106 10.187631 8.269489 6.710800 5.923819 31 32 33 34 35 31 H 0.000000 32 H 1.773117 0.000000 33 H 1.777526 1.786528 0.000000 34 O 3.062287 3.147364 2.476366 0.000000 35 H 3.832026 3.777944 4.932784 4.329854 0.000000 36 H 2.280522 2.539621 3.673994 3.900891 1.752222 37 H 3.600183 2.990180 4.653804 5.616024 3.237378 38 H 6.646913 5.783088 7.323136 8.834573 6.716115 39 H 4.893907 4.133774 5.600767 7.224267 5.544769 40 H 5.721060 5.079379 6.715877 7.901378 5.185713 36 37 38 39 40 36 H 0.000000 37 H 2.341429 0.000000 38 H 5.933056 3.611903 0.000000 39 H 4.460937 2.311031 1.788101 0.000000 40 H 4.552085 2.311231 1.787906 1.791279 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.242083 0.697142 1.399796 2 8 0 4.881318 -0.337484 0.505167 3 6 0 3.545177 -0.485458 0.241831 4 6 0 2.521758 0.286672 0.769853 5 6 0 1.193628 0.031910 0.408531 6 6 0 0.915539 -0.994799 -0.488133 7 6 0 1.944118 -1.769100 -1.021070 8 6 0 3.258269 -1.522504 -0.658191 9 8 0 4.265452 -2.271823 -1.175690 10 1 0 5.095376 -1.938643 -0.795814 11 1 0 1.745030 -2.573257 -1.721195 12 1 0 -0.112604 -1.195657 -0.772806 13 6 0 0.080932 0.852301 1.033680 14 7 0 -1.008172 1.198089 0.118676 15 6 0 -2.224101 0.447990 0.177631 16 6 0 -2.752758 -0.150459 -0.966054 17 6 0 -3.917277 -0.901918 -0.879997 18 6 0 -4.581060 -1.081626 0.335562 19 6 0 -4.043240 -0.474602 1.469542 20 6 0 -2.885928 0.292865 1.393589 21 1 0 -2.496863 0.780844 2.282942 22 1 0 -4.541764 -0.594814 2.428069 23 6 0 -5.857485 -1.879659 0.410775 24 1 0 -6.725590 -1.251274 0.183497 25 1 0 -5.852327 -2.704871 -0.307037 26 1 0 -6.005351 -2.299242 1.409741 27 1 0 -4.317628 -1.364380 -1.778770 28 1 0 -2.256527 -0.005657 -1.919257 29 6 0 -0.863572 2.175730 -0.847702 30 6 0 0.439307 2.948319 -0.839542 31 1 0 0.518809 3.561100 0.064758 32 1 0 1.307171 2.284422 -0.879977 33 1 0 0.432795 3.602710 -1.710198 34 8 0 -1.739975 2.415860 -1.656847 35 1 0 -0.368172 0.293255 1.858880 36 1 0 0.498593 1.765846 1.470971 37 1 0 2.742330 1.096672 1.458985 38 1 0 6.327588 0.659618 1.486356 39 1 0 4.934260 1.672218 1.006160 40 1 0 4.785379 0.535231 2.382306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5832739 0.1501788 0.1370600 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1619.8699659792 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004051 0.000361 0.000425 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.277934962 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001069476 -0.000051427 0.003146774 2 8 0.001808249 0.000029714 -0.001695702 3 6 -0.002178898 -0.000100119 -0.001279285 4 6 0.000479446 0.000196844 -0.000565195 5 6 0.001052201 -0.000161755 0.000718861 6 6 0.000648037 0.000027863 -0.000726250 7 6 -0.000182114 -0.000200794 0.000374445 8 6 -0.001631091 0.000137759 0.002484072 9 8 0.000832756 0.000011722 -0.001521291 10 1 0.000165768 -0.000025250 0.000698818 11 1 -0.000012993 0.000079126 0.000108356 12 1 0.000569224 0.000063378 0.000246543 13 6 0.001380691 0.000774833 -0.000653265 14 7 -0.000702138 -0.002417244 -0.000423292 15 6 -0.000898505 0.000002372 -0.001028457 16 6 -0.000082129 0.000785787 0.001237363 17 6 -0.000188257 0.000336546 0.000363380 18 6 0.000298916 -0.000411201 0.000224874 19 6 0.000343963 -0.000485249 -0.000311763 20 6 -0.000264809 -0.000416278 -0.000199681 21 1 0.000130503 -0.000285398 0.000005822 22 1 0.000069765 0.000025225 -0.000139082 23 6 -0.000126092 -0.000254085 -0.000002441 24 1 0.000172012 0.000071963 0.000089899 25 1 0.000010891 0.000082417 0.000012958 26 1 0.000031374 0.000090522 -0.000007338 27 1 0.000038296 0.000095355 0.000035371 28 1 0.000039646 -0.000501262 0.000172619 29 6 0.001101835 0.002287799 0.003162971 30 6 -0.000525727 0.000314325 -0.001017489 31 1 -0.000262467 -0.000008830 -0.000152569 32 1 0.000004207 0.000159696 -0.000135411 33 1 0.000124032 -0.000135422 0.000062706 34 8 -0.000709321 0.000405834 -0.001508787 35 1 -0.000523315 -0.000096671 0.000110439 36 1 -0.000215701 -0.000323727 -0.000010396 37 1 0.000209048 -0.000067479 0.000105321 38 1 0.000118227 -0.000009571 -0.000374962 39 1 -0.000003428 0.000058810 -0.000775302 40 1 -0.000052626 -0.000086129 -0.000833633 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162971 RMS 0.000806599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003434312 RMS 0.000583126 Search for a local minimum. Step number 2 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.15D-03 DEPred=-1.26D-03 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.6031D-01 Trust test= 9.18D-01 RLast= 1.53D-01 DXMaxT set to 4.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00563 0.00591 0.00681 0.00829 0.01089 Eigenvalues --- 0.01267 0.01344 0.01358 0.01484 0.01507 Eigenvalues --- 0.01858 0.01872 0.01977 0.02050 0.02072 Eigenvalues --- 0.02084 0.02091 0.02110 0.02114 0.02119 Eigenvalues --- 0.02124 0.02126 0.02127 0.02130 0.02137 Eigenvalues --- 0.02139 0.02143 0.02162 0.02174 0.04710 Eigenvalues --- 0.06439 0.07101 0.07114 0.07194 0.07549 Eigenvalues --- 0.10184 0.10306 0.10639 0.13480 0.15692 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16213 0.21996 0.22353 0.22407 0.22879 Eigenvalues --- 0.23397 0.23841 0.24338 0.24608 0.24968 Eigenvalues --- 0.24976 0.24989 0.24991 0.24997 0.24999 Eigenvalues --- 0.24999 0.25000 0.26031 0.30775 0.31146 Eigenvalues --- 0.31710 0.34097 0.34177 0.34217 0.34236 Eigenvalues --- 0.34262 0.34337 0.34370 0.34387 0.34519 Eigenvalues --- 0.34816 0.34896 0.34927 0.34936 0.35045 Eigenvalues --- 0.35119 0.35180 0.35263 0.35340 0.36165 Eigenvalues --- 0.40114 0.41179 0.41715 0.41797 0.41875 Eigenvalues --- 0.42046 0.45140 0.45594 0.45643 0.45964 Eigenvalues --- 0.46069 0.46433 0.46687 0.46928 0.48680 Eigenvalues --- 0.50912 0.51823 0.52758 0.87458 RFO step: Lambda=-2.96419570D-04 EMin= 5.62807508D-03 Quartic linear search produced a step of -0.05951. Iteration 1 RMS(Cart)= 0.03179468 RMS(Int)= 0.00015778 Iteration 2 RMS(Cart)= 0.00039026 RMS(Int)= 0.00004056 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67312 -0.00120 0.00131 -0.00677 -0.00546 2.66766 R2 2.05904 0.00000 -0.00004 0.00011 0.00008 2.05912 R3 2.07050 0.00031 -0.00009 0.00112 0.00103 2.07153 R4 2.07019 0.00033 -0.00008 0.00116 0.00108 2.07127 R5 2.58866 -0.00046 0.00097 -0.00385 -0.00288 2.58578 R6 2.62010 0.00135 0.00074 0.00053 0.00127 2.62137 R7 2.65089 0.00191 0.00055 0.00251 0.00306 2.65395 R8 2.64520 0.00081 0.00048 0.00019 0.00066 2.64587 R9 2.05247 -0.00009 0.00013 -0.00064 -0.00051 2.05195 R10 2.62901 -0.00026 0.00068 -0.00277 -0.00209 2.62692 R11 2.86712 -0.00059 -0.00042 -0.00048 -0.00090 2.86622 R12 2.63313 0.00080 0.00037 0.00040 0.00077 2.63390 R13 2.05143 0.00061 0.00011 0.00130 0.00141 2.05283 R14 2.61813 0.00062 0.00061 -0.00062 -0.00001 2.61812 R15 2.04970 0.00011 0.00023 -0.00042 -0.00019 2.04951 R16 2.56593 -0.00125 0.00094 -0.00518 -0.00424 2.56169 R17 1.83614 -0.00063 0.00064 -0.00311 -0.00247 1.83367 R18 2.76634 -0.00098 0.00017 -0.00306 -0.00289 2.76345 R19 2.06593 -0.00009 0.00010 -0.00054 -0.00044 2.06549 R20 2.07029 -0.00006 0.00008 -0.00039 -0.00031 2.06998 R21 2.70211 0.00036 -0.00013 0.00122 0.00109 2.70321 R22 2.61205 0.00296 0.00058 0.00404 0.00462 2.61667 R23 2.63590 0.00153 0.00063 0.00128 0.00191 2.63782 R24 2.63251 0.00098 0.00065 0.00008 0.00073 2.63324 R25 2.62407 0.00033 0.00054 -0.00100 -0.00046 2.62361 R26 2.04912 -0.00036 0.00011 -0.00130 -0.00119 2.04793 R27 2.63919 0.00075 0.00054 -0.00017 0.00037 2.63956 R28 2.05446 0.00007 0.00021 -0.00046 -0.00025 2.05420 R29 2.63455 0.00055 0.00064 -0.00090 -0.00026 2.63429 R30 2.84827 0.00012 -0.00009 0.00064 0.00054 2.84882 R31 2.62811 0.00047 0.00046 -0.00047 -0.00002 2.62809 R32 2.05429 0.00007 0.00021 -0.00046 -0.00025 2.05404 R33 2.05315 0.00007 0.00017 -0.00034 -0.00017 2.05298 R34 2.07020 0.00018 0.00000 0.00048 0.00049 2.07069 R35 2.06686 0.00001 0.00001 -0.00002 -0.00001 2.06685 R36 2.06651 -0.00008 0.00002 -0.00026 -0.00024 2.06626 R37 2.86246 0.00134 0.00006 0.00390 0.00396 2.86641 R38 2.29931 -0.00097 0.00169 -0.00622 -0.00453 2.29478 R39 2.06973 0.00010 -0.00002 0.00035 0.00033 2.07006 R40 2.06628 -0.00008 -0.00009 0.00006 -0.00003 2.06624 R41 2.05825 -0.00012 0.00008 -0.00058 -0.00050 2.05775 A1 1.85369 0.00018 -0.00066 0.00271 0.00205 1.85574 A2 1.93055 0.00084 0.00035 0.00405 0.00439 1.93494 A3 1.93135 0.00091 0.00029 0.00463 0.00491 1.93626 A4 1.91673 -0.00060 -0.00006 -0.00366 -0.00373 1.91301 A5 1.91664 -0.00065 -0.00004 -0.00409 -0.00413 1.91251 A6 1.91412 -0.00068 0.00009 -0.00357 -0.00349 1.91063 A7 2.03683 0.00343 0.00003 0.01283 0.01285 2.04968 A8 2.19765 0.00095 0.00045 0.00195 0.00241 2.20006 A9 1.98525 -0.00036 -0.00049 -0.00008 -0.00057 1.98468 A10 2.10026 -0.00059 0.00003 -0.00189 -0.00185 2.09840 A11 2.09519 0.00003 -0.00022 0.00090 0.00069 2.09588 A12 2.10255 0.00021 0.00030 0.00025 0.00055 2.10310 A13 2.08541 -0.00023 -0.00009 -0.00112 -0.00122 2.08419 A14 2.08328 0.00038 0.00021 0.00047 0.00068 2.08396 A15 2.08411 0.00052 0.00010 0.00180 0.00190 2.08602 A16 2.11533 -0.00090 -0.00037 -0.00206 -0.00243 2.11290 A17 2.10489 0.00004 -0.00008 -0.00013 -0.00020 2.10468 A18 2.08849 -0.00014 0.00009 -0.00080 -0.00071 2.08778 A19 2.08980 0.00010 -0.00002 0.00093 0.00092 2.09072 A20 2.09567 0.00016 -0.00001 0.00056 0.00055 2.09622 A21 2.12160 -0.00008 -0.00009 0.00000 -0.00009 2.12151 A22 2.06590 -0.00008 0.00009 -0.00055 -0.00046 2.06544 A23 2.08706 -0.00002 0.00005 0.00007 0.00012 2.08718 A24 2.09530 -0.00004 0.00021 -0.00094 -0.00073 2.09457 A25 2.10080 0.00006 -0.00026 0.00088 0.00062 2.10142 A26 1.87060 0.00066 -0.00083 0.00644 0.00561 1.87621 A27 1.99962 -0.00200 -0.00084 -0.00635 -0.00721 1.99242 A28 1.91323 -0.00004 0.00030 -0.00594 -0.00566 1.90757 A29 1.91322 0.00057 0.00028 0.00298 0.00327 1.91649 A30 1.86185 0.00079 -0.00001 0.00179 0.00173 1.86358 A31 1.91362 0.00103 0.00026 0.00732 0.00758 1.92120 A32 1.85640 -0.00023 0.00008 0.00055 0.00062 1.85702 A33 2.07484 -0.00132 -0.00039 -0.00390 -0.00430 2.07054 A34 2.12497 -0.00044 0.00048 -0.00328 -0.00281 2.12216 A35 2.08153 0.00175 -0.00010 0.00673 0.00661 2.08814 A36 2.11011 0.00054 -0.00001 0.00192 0.00190 2.11201 A37 2.09255 -0.00016 -0.00025 0.00004 -0.00021 2.09233 A38 2.08042 -0.00038 0.00026 -0.00206 -0.00181 2.07861 A39 2.09348 -0.00003 -0.00020 0.00064 0.00044 2.09392 A40 2.08292 0.00023 0.00030 0.00036 0.00065 2.08357 A41 2.10660 -0.00020 -0.00012 -0.00087 -0.00099 2.10560 A42 2.12018 0.00015 0.00003 0.00044 0.00048 2.12066 A43 2.08035 -0.00011 -0.00012 -0.00013 -0.00024 2.08011 A44 2.08264 -0.00004 0.00007 -0.00030 -0.00023 2.08241 A45 2.05847 0.00005 0.00005 -0.00020 -0.00015 2.05832 A46 2.11071 -0.00011 -0.00005 -0.00014 -0.00019 2.11052 A47 2.11372 0.00006 -0.00004 0.00046 0.00042 2.11414 A48 2.11400 -0.00002 0.00004 -0.00036 -0.00033 2.11367 A49 2.08534 0.00011 0.00009 0.00042 0.00051 2.08585 A50 2.08380 -0.00009 -0.00013 -0.00006 -0.00018 2.08362 A51 2.09956 0.00024 -0.00018 0.00167 0.00148 2.10105 A52 2.08789 0.00018 0.00019 0.00063 0.00082 2.08871 A53 2.09571 -0.00043 -0.00002 -0.00229 -0.00231 2.09341 A54 1.93587 0.00010 0.00023 -0.00020 0.00002 1.93589 A55 1.94200 -0.00006 -0.00020 0.00018 -0.00002 1.94197 A56 1.94255 0.00002 -0.00020 0.00087 0.00067 1.94322 A57 1.87586 -0.00007 0.00011 -0.00109 -0.00098 1.87489 A58 1.87807 -0.00004 0.00010 -0.00039 -0.00029 1.87778 A59 1.88670 0.00005 -0.00003 0.00056 0.00054 1.88724 A60 2.03417 -0.00086 -0.00031 -0.00242 -0.00303 2.03113 A61 2.12842 0.00185 0.00009 0.00648 0.00627 2.13469 A62 2.12053 -0.00099 0.00021 -0.00453 -0.00461 2.11592 A63 1.93077 0.00037 0.00031 0.00143 0.00173 1.93250 A64 1.95283 0.00024 0.00003 0.00134 0.00137 1.95420 A65 1.87234 -0.00032 -0.00024 -0.00137 -0.00161 1.87072 A66 1.88875 -0.00026 0.00002 -0.00118 -0.00116 1.88759 A67 1.90106 -0.00001 -0.00011 0.00027 0.00016 1.90121 A68 1.91769 -0.00002 -0.00001 -0.00049 -0.00050 1.91719 D1 3.13923 0.00003 0.00006 0.00221 0.00227 3.14150 D2 -1.06496 -0.00012 -0.00021 0.00163 0.00142 -1.06355 D3 1.05992 0.00021 0.00034 0.00299 0.00333 1.06325 D4 0.00232 0.00009 -0.00009 0.00468 0.00459 0.00690 D5 3.13491 0.00007 0.00023 0.00257 0.00280 3.13771 D6 3.13472 0.00003 -0.00023 0.00243 0.00220 3.13692 D7 0.00143 -0.00002 0.00018 -0.00124 -0.00106 0.00036 D8 0.00267 0.00006 -0.00057 0.00465 0.00409 0.00676 D9 -3.13062 0.00000 -0.00016 0.00098 0.00082 -3.12980 D10 -3.12950 -0.00005 -0.00008 -0.00165 -0.00174 -3.13124 D11 0.00410 -0.00003 -0.00033 0.00012 -0.00021 0.00389 D12 0.00365 -0.00007 0.00022 -0.00361 -0.00338 0.00027 D13 3.13725 -0.00004 -0.00003 -0.00183 -0.00186 3.13539 D14 -0.00661 -0.00002 0.00094 -0.00435 -0.00342 -0.01003 D15 3.10279 0.00001 -0.00053 0.00333 0.00281 3.10560 D16 3.12677 0.00003 0.00054 -0.00071 -0.00018 3.12658 D17 -0.04702 0.00007 -0.00093 0.00697 0.00605 -0.04097 D18 0.00429 -0.00001 -0.00098 0.00305 0.00207 0.00637 D19 -3.14006 0.00006 -0.00039 0.00404 0.00365 -3.13641 D20 -3.10451 -0.00007 0.00050 -0.00485 -0.00434 -3.10885 D21 0.03432 0.00000 0.00109 -0.00386 -0.00276 0.03156 D22 2.46974 0.00031 0.00139 0.01406 0.01544 2.48518 D23 -1.72140 -0.00006 0.00103 0.00774 0.00878 -1.71262 D24 0.31013 -0.00003 0.00145 0.00670 0.00815 0.31828 D25 -0.70466 0.00036 -0.00008 0.02194 0.02184 -0.68282 D26 1.38739 0.00000 -0.00045 0.01561 0.01518 1.40257 D27 -2.86427 0.00002 -0.00002 0.01458 0.01455 -2.84972 D28 0.00202 0.00000 0.00064 -0.00204 -0.00140 0.00062 D29 3.14158 0.00007 0.00028 0.00196 0.00224 -3.13936 D30 -3.13681 -0.00007 0.00005 -0.00303 -0.00298 -3.13978 D31 0.00276 0.00000 -0.00031 0.00097 0.00066 0.00342 D32 -0.00598 0.00003 -0.00025 0.00227 0.00202 -0.00396 D33 -3.13955 0.00001 -0.00001 0.00050 0.00049 -3.13906 D34 3.13758 -0.00003 0.00009 -0.00159 -0.00150 3.13607 D35 0.00401 -0.00005 0.00034 -0.00337 -0.00303 0.00098 D36 0.00826 0.00000 -0.00014 0.00069 0.00054 0.00881 D37 -3.14139 0.00003 -0.00039 0.00247 0.00208 -3.13931 D38 1.76816 -0.00038 -0.00070 -0.01422 -0.01490 1.75326 D39 -1.30765 -0.00031 -0.00047 -0.00644 -0.00692 -1.31457 D40 -0.35228 0.00037 -0.00054 -0.00396 -0.00448 -0.35675 D41 2.85510 0.00044 -0.00031 0.00382 0.00350 2.85860 D42 -2.35563 -0.00028 -0.00075 -0.00918 -0.00993 -2.36556 D43 0.85174 -0.00022 -0.00052 -0.00140 -0.00195 0.84979 D44 -2.20483 0.00028 0.00339 0.00576 0.00916 -2.19566 D45 0.92124 0.00010 0.00290 -0.00149 0.00142 0.92266 D46 0.87265 0.00013 0.00320 -0.00220 0.00099 0.87364 D47 -2.28446 -0.00005 0.00271 -0.00944 -0.00675 -2.29122 D48 -0.08346 -0.00026 -0.00019 -0.02175 -0.02203 -0.10549 D49 3.07039 0.00030 0.00054 0.02212 0.02273 3.09313 D50 3.12416 -0.00009 0.00005 -0.01354 -0.01357 3.11060 D51 -0.00517 0.00048 0.00078 0.03032 0.03120 0.02602 D52 3.11399 -0.00005 0.00038 -0.00370 -0.00332 3.11068 D53 -0.04842 0.00006 -0.00037 0.00335 0.00298 -0.04544 D54 -0.01219 0.00013 0.00088 0.00348 0.00435 -0.00783 D55 3.10859 0.00024 0.00013 0.01053 0.01065 3.11924 D56 -3.10148 -0.00001 -0.00019 0.00081 0.00061 -3.10086 D57 0.04747 0.00006 0.00095 0.00015 0.00109 0.04856 D58 0.02486 -0.00018 -0.00068 -0.00628 -0.00695 0.01791 D59 -3.10938 -0.00011 0.00046 -0.00694 -0.00647 -3.11586 D60 -0.00355 -0.00002 -0.00110 0.00245 0.00134 -0.00220 D61 -3.13973 -0.00003 -0.00021 -0.00081 -0.00102 -3.14075 D62 -3.12403 -0.00013 -0.00035 -0.00471 -0.00506 -3.12909 D63 0.02297 -0.00014 0.00054 -0.00796 -0.00742 0.01555 D64 0.00654 -0.00004 0.00107 -0.00542 -0.00435 0.00219 D65 3.12272 -0.00002 -0.00016 -0.00026 -0.00041 3.12230 D66 -3.14047 -0.00003 0.00019 -0.00216 -0.00198 3.14074 D67 -0.02429 -0.00001 -0.00105 0.00300 0.00195 -0.02234 D68 0.00629 -0.00001 -0.00086 0.00256 0.00170 0.00799 D69 3.13742 -0.00001 -0.00055 0.00191 0.00136 3.13878 D70 -3.10984 -0.00003 0.00037 -0.00260 -0.00223 -3.11207 D71 0.02129 -0.00002 0.00068 -0.00326 -0.00257 0.01872 D72 -1.49424 0.00004 0.00059 -0.00051 0.00008 -1.49416 D73 0.59304 -0.00003 0.00075 -0.00191 -0.00115 0.59188 D74 2.69853 0.00000 0.00045 -0.00047 -0.00002 2.69851 D75 1.62113 0.00005 -0.00068 0.00480 0.00412 1.62526 D76 -2.57478 -0.00001 -0.00052 0.00341 0.00289 -2.57189 D77 -0.46928 0.00002 -0.00082 0.00485 0.00402 -0.46526 D78 -0.02216 0.00012 0.00069 0.00324 0.00393 -0.01824 D79 3.11204 0.00005 -0.00045 0.00391 0.00346 3.11551 D80 3.12988 0.00011 0.00038 0.00388 0.00426 3.13415 D81 -0.01910 0.00005 -0.00076 0.00456 0.00380 -0.01530 D82 -1.16385 0.00031 -0.00031 0.03505 0.03468 -1.12917 D83 0.94353 0.00040 -0.00004 0.03544 0.03533 0.97886 D84 3.04796 0.00031 -0.00020 0.03475 0.03449 3.08245 D85 1.96555 -0.00023 -0.00103 -0.00852 -0.00948 1.95606 D86 -2.21026 -0.00014 -0.00077 -0.00812 -0.00883 -2.21909 D87 -0.10583 -0.00023 -0.00092 -0.00882 -0.00968 -0.11550 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.094192 0.001800 NO RMS Displacement 0.031873 0.001200 NO Predicted change in Energy=-1.540908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020660 -0.000653 -0.002447 2 8 0 0.020889 -0.003961 1.409215 3 6 0 1.235401 -0.005979 2.039532 4 6 0 2.476632 0.002660 1.420248 5 6 0 3.645540 0.004986 2.190974 6 6 0 3.548648 0.010712 3.577687 7 6 0 2.302318 0.006494 4.201640 8 6 0 1.144406 -0.004234 3.440988 9 8 0 -0.070908 -0.005423 4.041508 10 1 0 -0.742415 -0.015624 3.341133 11 1 0 2.208513 0.012916 5.282112 12 1 0 4.453265 0.017425 4.179103 13 6 0 4.995723 -0.033043 1.501005 14 7 0 6.021969 0.782906 2.148711 15 6 0 6.982028 0.136576 2.989427 16 6 0 7.184034 0.556554 4.305205 17 6 0 8.095019 -0.109626 5.113809 18 6 0 8.823775 -1.204666 4.643880 19 6 0 8.612433 -1.613601 3.328068 20 6 0 7.711524 -0.947111 2.504493 21 1 0 7.579379 -1.266794 1.474646 22 1 0 9.167839 -2.461270 2.935073 23 6 0 9.827674 -1.903061 5.525398 24 1 0 10.802578 -1.404978 5.478826 25 1 0 9.507638 -1.899329 6.571251 26 1 0 9.972505 -2.942215 5.217586 27 1 0 8.241622 0.227828 6.136689 28 1 0 6.634490 1.411842 4.680610 29 6 0 6.029960 2.162911 2.035283 30 6 0 5.007105 2.767472 1.092372 31 1 0 5.203222 2.460566 0.059266 32 1 0 3.987211 2.468172 1.348848 33 1 0 5.103816 3.849729 1.163821 34 8 0 6.846208 2.856459 2.607445 35 1 0 5.368325 -1.060550 1.492803 36 1 0 4.885264 0.264250 0.452539 37 1 0 2.552018 0.012383 0.337065 38 1 0 -1.025090 0.000438 -0.308576 39 1 0 0.518589 0.895385 -0.390847 40 1 0 0.517741 -0.894593 -0.396343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411666 0.000000 3 C 2.375985 1.368335 0.000000 4 C 2.838286 2.455776 1.387170 0.000000 5 C 4.236848 3.708008 2.414918 1.400132 0.000000 6 C 5.026350 4.140963 2.778006 2.409114 1.390107 7 C 4.783342 3.605920 2.411053 2.786851 2.418063 8 C 3.622163 2.321721 1.404408 2.420385 2.796121 9 O 4.044995 2.633893 2.390471 3.655274 4.151696 10 H 3.429583 2.077276 2.367702 3.748653 4.536237 11 H 5.719568 4.448069 3.385503 3.871174 3.408849 12 H 6.093741 5.226728 3.864319 3.393903 2.145981 13 C 5.197372 4.975766 3.798785 2.520638 1.516739 14 N 6.423174 6.097456 4.852370 3.702548 2.500872 15 C 7.578310 7.139627 5.826349 4.772720 3.433219 16 C 8.377367 7.746714 6.390302 5.548821 4.158743 17 C 9.559457 8.884073 7.517731 6.724677 5.324844 18 C 10.026606 9.454921 8.111898 7.220503 5.856118 19 C 9.354811 8.949165 7.659332 6.625717 5.346291 20 C 8.144318 7.825281 6.560647 5.429710 4.187721 21 H 7.805072 7.663537 6.492673 5.258564 4.195907 22 H 9.917386 9.593399 8.351887 7.289575 6.093593 23 C 11.417257 10.803822 9.464531 8.632604 7.278585 24 H 12.176462 11.609022 10.262398 9.368825 8.001322 25 H 11.697060 10.965282 9.620351 8.921067 7.561575 26 H 11.616400 11.053130 9.749795 8.903942 7.607684 27 H 10.262817 9.485947 8.119637 7.451888 6.061543 28 H 8.226112 7.513071 6.175409 5.468413 4.136587 29 C 6.704106 6.418428 5.262309 4.203700 3.219680 30 C 5.807390 5.713456 4.776494 3.762311 3.269880 31 H 5.737626 5.895153 5.074338 3.915082 3.605610 32 H 4.863602 4.674055 3.764429 2.892351 2.625490 33 H 6.482600 6.383360 5.531545 4.665596 4.238356 34 O 7.846192 7.496848 6.324336 5.352270 4.306811 35 H 5.653023 5.451461 4.300243 3.081812 2.142613 36 H 4.893011 4.964806 3.989119 2.608907 2.150880 37 H 2.554058 2.748888 2.152258 1.085847 2.152399 38 H 1.089637 2.011194 3.259367 3.905239 5.297411 39 H 1.096208 2.072861 2.689427 2.812642 4.151678 40 H 1.096071 2.073675 2.690382 2.818212 4.157713 6 7 8 9 10 6 C 0.000000 7 C 1.393798 0.000000 8 C 2.408171 1.385448 0.000000 9 O 3.649189 2.378652 1.355587 0.000000 10 H 4.297659 3.164073 1.889496 0.970335 0.000000 11 H 2.168186 1.084556 2.126584 2.595226 3.532165 12 H 1.086313 2.151093 3.390255 4.526322 5.262924 13 C 2.531511 3.814371 4.312424 5.667951 6.025994 14 N 2.958982 4.318928 5.106877 6.428631 6.914941 15 C 3.485683 4.835915 5.856754 7.132387 7.733943 16 C 3.747433 4.913700 6.126864 7.281452 8.005337 17 C 4.800379 5.865230 7.149857 8.236689 9.013959 18 C 5.517324 6.647698 7.865156 8.995355 9.727433 19 C 5.323778 6.573081 7.640303 8.859777 9.490357 20 C 4.404396 5.748842 6.700229 7.988457 8.546152 21 H 4.722456 6.074959 6.846125 8.167419 8.619829 22 H 6.172435 7.404690 8.406452 9.623400 10.215635 23 C 6.847063 7.875895 9.129592 10.187487 10.957199 24 H 7.631382 8.710791 9.969711 11.057004 11.823151 25 H 6.936802 7.820732 9.128722 10.086378 10.910801 26 H 7.257753 8.280024 9.472241 10.529865 11.264791 27 H 5.349732 6.250500 7.595468 8.575684 9.412084 28 H 3.563990 4.579534 5.803702 6.883273 7.632207 29 C 3.628757 4.820638 5.526405 6.778436 7.233002 30 C 3.987934 4.960486 5.302716 6.494041 6.771967 31 H 4.595508 5.621119 5.829688 7.053779 7.228608 32 H 3.346516 4.127607 4.309452 5.462364 5.701562 33 H 4.794095 5.643331 5.976240 7.065482 7.338941 34 O 4.462460 5.595596 6.433421 7.621902 8.147046 35 H 2.967417 4.228094 4.769980 6.098725 6.469106 36 H 3.408427 4.560022 4.795511 6.125117 6.331909 37 H 3.390414 3.872637 3.408223 4.539048 4.458531 38 H 6.001853 5.604795 4.331970 4.453508 3.660675 39 H 5.070815 5.006271 3.985463 4.561220 4.043234 40 H 5.079261 5.013793 3.988804 4.564171 4.040954 11 12 13 14 15 11 H 0.000000 12 H 2.501111 0.000000 13 C 4.697598 2.732950 0.000000 14 N 4.995351 2.677553 1.462353 0.000000 15 C 5.296993 2.797172 2.487886 1.430476 0.000000 16 C 5.099578 2.786335 3.605533 2.460101 1.395872 17 C 5.890186 3.761940 4.760657 3.726387 2.410884 18 C 6.756591 4.561895 5.089631 4.245754 2.815701 19 C 6.890140 4.547877 4.349357 3.720838 2.415785 20 C 6.238586 3.788259 3.036130 2.444205 1.393450 21 H 6.706762 4.328498 2.863235 2.661045 2.149613 22 H 7.749993 5.469803 5.035811 4.586888 3.395516 23 C 7.860138 5.863877 6.560523 5.753245 4.323074 24 H 8.712466 6.635231 7.171111 6.223402 4.813533 25 H 7.654787 5.911260 7.039019 6.237237 4.832501 26 H 8.307618 6.348222 6.858907 6.237087 4.835969 27 H 6.097122 4.269434 5.665111 4.597711 3.391189 28 H 4.680605 2.636978 3.857867 2.679787 2.146436 29 C 5.455991 3.418339 2.485420 1.384682 2.433693 30 C 5.742266 4.171020 2.830193 2.466638 3.797467 31 H 6.499030 4.848137 2.887863 2.801905 4.141368 32 H 4.966147 3.772759 2.701170 2.760460 4.134824 33 H 6.329631 4.919522 3.898884 3.349390 4.544010 34 O 6.061996 4.031923 3.605235 2.278031 2.749932 35 H 5.049317 3.035716 1.093009 2.062958 2.505400 36 H 5.527471 3.759631 1.095384 2.106680 3.293710 37 H 4.956964 4.286726 2.707123 3.989527 5.164827 38 H 6.458494 7.081803 6.286963 7.504103 8.660791 39 H 5.984736 6.094007 4.948314 6.062112 7.333354 40 H 5.993925 6.103674 4.939081 6.291886 7.369787 16 17 18 19 20 16 C 0.000000 17 C 1.388355 0.000000 18 C 2.430092 1.396793 0.000000 19 C 2.775733 2.391345 1.394007 0.000000 20 C 2.404542 2.767125 2.424957 1.390727 0.000000 21 H 3.390127 3.853366 3.405352 2.150034 1.086390 22 H 3.862643 3.380542 2.148826 1.086951 2.144512 23 C 3.811484 2.527431 1.507529 2.527619 3.810223 24 H 4.280053 3.023582 2.157063 3.076690 4.314037 25 H 4.070068 2.706042 2.159857 3.376576 4.546566 26 H 4.566114 3.399894 2.160508 2.680539 4.056273 27 H 2.140301 1.087038 2.149283 3.378863 3.854132 28 H 1.083718 2.153061 3.411808 3.859396 3.385284 29 C 3.010783 4.348128 5.094189 4.754209 3.566519 30 C 4.466483 5.829654 6.554239 6.098403 4.806880 31 H 5.057359 6.365280 6.896450 6.237517 4.887021 32 H 4.755418 6.139549 6.909364 6.478491 5.183645 33 H 5.004058 6.342413 7.176059 6.844146 5.622030 34 O 2.878555 4.079100 4.954854 4.860071 3.902117 35 H 3.717718 4.631501 4.678695 3.768063 2.554793 36 H 4.495867 5.671838 5.936070 5.068213 3.696709 37 H 6.123547 7.318266 7.704855 6.951154 5.677928 38 H 9.433237 10.610880 11.089600 10.426512 9.227114 39 H 8.160629 9.418788 9.936538 9.253953 7.969699 40 H 8.285520 9.401760 9.720607 8.939365 7.756812 21 22 23 24 25 21 H 0.000000 22 H 2.466339 0.000000 23 C 4.676351 2.730708 0.000000 24 H 5.142136 3.202937 1.095761 0.000000 25 H 5.485769 3.695001 1.093730 1.764835 0.000000 26 H 4.748019 2.467521 1.093419 1.766455 1.770910 27 H 4.940355 4.282461 2.725789 3.107625 2.513251 28 H 4.283236 4.946287 4.679602 5.093583 4.774238 29 C 3.804982 5.660297 6.567775 6.882275 7.012207 30 C 4.799794 6.931594 8.043847 8.380801 8.488341 31 H 4.641404 6.943553 8.384832 8.698670 8.941064 32 H 5.183576 7.324917 8.406084 8.860431 8.764910 33 H 5.692436 7.712479 8.627444 8.871703 9.038009 34 O 4.338431 5.811674 6.329030 6.485179 6.738879 35 H 2.220727 4.298659 6.071033 6.748194 6.605156 36 H 3.262982 5.650831 7.406656 7.941316 7.967813 37 H 5.310813 7.525801 9.139086 9.824375 9.534167 38 H 8.878212 10.976204 12.467600 13.242468 12.723187 39 H 7.616418 9.855881 11.379469 12.062552 11.708297 40 H 7.314770 9.400905 11.079661 11.855631 11.418192 26 27 28 29 30 26 H 0.000000 27 H 3.726912 0.000000 28 H 5.512576 2.470816 0.000000 29 C 7.192568 5.045546 2.815549 0.000000 30 C 8.618185 6.508228 4.166721 1.516841 0.000000 31 H 8.862526 7.152068 4.950270 2.162577 1.095428 32 H 8.947801 6.785468 4.384581 2.176510 1.093409 33 H 9.288038 6.906042 4.544674 2.112473 1.088916 34 O 7.085986 4.616541 2.535697 1.214347 2.384462 35 H 6.213948 5.610832 4.228239 3.335078 3.865821 36 H 7.672491 6.601214 4.717345 2.724027 2.586571 37 H 9.360168 8.127340 6.123026 4.427730 3.766757 38 H 12.654832 11.290045 9.249498 7.742331 6.782810 39 H 11.642947 10.134081 7.961824 6.153693 5.084430 40 H 11.184879 10.178344 8.277060 6.756160 5.981754 31 32 33 34 35 31 H 0.000000 32 H 1.772501 0.000000 33 H 1.777554 1.785985 0.000000 34 O 3.057671 3.147807 2.471146 0.000000 35 H 3.805331 3.792106 4.928391 4.332381 0.000000 36 H 2.253789 2.543056 3.661878 3.899803 1.752310 37 H 3.619344 3.019003 4.681925 5.628806 3.227769 38 H 6.706669 5.827515 7.385695 8.866643 6.726545 39 H 4.959655 4.187068 5.671811 7.271473 5.558215 40 H 5.780865 5.137227 6.780471 7.946233 5.208126 36 37 38 39 40 36 H 0.000000 37 H 2.349639 0.000000 38 H 5.964996 3.634928 0.000000 39 H 4.491935 2.333320 1.786238 0.000000 40 H 4.597692 2.344947 1.785808 1.789986 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.257948 0.639683 1.412532 2 8 0 4.867581 -0.369247 0.505627 3 6 0 3.531240 -0.495626 0.239989 4 6 0 2.515391 0.283300 0.774374 5 6 0 1.184303 0.047407 0.409780 6 6 0 0.894573 -0.963824 -0.498991 7 6 0 1.914412 -1.744576 -1.040311 8 6 0 3.231435 -1.518375 -0.674594 9 8 0 4.228343 -2.272166 -1.199562 10 1 0 5.063358 -1.958657 -0.817446 11 1 0 1.706363 -2.536109 -1.751966 12 1 0 -0.136477 -1.146729 -0.788057 13 6 0 0.079500 0.875616 1.037454 14 7 0 -1.007435 1.216581 0.120507 15 6 0 -2.216755 0.454635 0.177472 16 6 0 -2.735379 -0.157704 -0.964687 17 6 0 -3.890673 -0.922721 -0.877635 18 6 0 -4.557354 -1.102432 0.336560 19 6 0 -4.028787 -0.485406 1.469323 20 6 0 -2.878972 0.293181 1.392834 21 1 0 -2.497074 0.785242 2.282931 22 1 0 -4.528447 -0.606009 2.427058 23 6 0 -5.824605 -1.915503 0.411627 24 1 0 -6.699463 -1.299052 0.176462 25 1 0 -5.806870 -2.744531 -0.301565 26 1 0 -5.972276 -2.330641 1.412336 27 1 0 -4.282872 -1.394433 -1.775030 28 1 0 -2.235780 -0.018053 -1.916182 29 6 0 -0.858793 2.193866 -0.849113 30 6 0 0.435052 2.984855 -0.815836 31 1 0 0.504915 3.575225 0.104242 32 1 0 1.312991 2.335484 -0.871368 33 1 0 0.420786 3.661042 -1.669245 34 8 0 -1.735015 2.453287 -1.648846 35 1 0 -0.367797 0.315189 1.862388 36 1 0 0.501659 1.786554 1.475449 37 1 0 2.743274 1.082306 1.473460 38 1 0 6.343199 0.579328 1.489323 39 1 0 4.969911 1.630377 1.042083 40 1 0 4.810154 0.474157 2.399169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762114 0.1512711 0.1376941 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.4765355042 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004065 -0.000507 0.000384 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.277964730 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000328062 0.000029082 0.000914007 2 8 -0.000101579 0.000016319 -0.000164742 3 6 -0.000238934 0.000014756 -0.000705165 4 6 -0.000226859 -0.000208314 -0.000320436 5 6 0.000135739 0.000589422 -0.000383770 6 6 0.000548089 0.000010930 0.000344933 7 6 -0.000105524 0.000033103 0.000196449 8 6 -0.000418005 -0.000096041 0.000415793 9 8 -0.000011486 0.000050249 0.000767325 10 1 -0.000244119 -0.000032628 -0.000463120 11 1 -0.000050615 -0.000022511 0.000200639 12 1 -0.000152867 -0.000070241 0.000039159 13 6 0.000092318 -0.000231363 0.000406525 14 7 -0.000155418 -0.001047321 0.000469265 15 6 -0.000839521 0.000415236 -0.000500373 16 6 -0.000133591 0.000436085 -0.000066378 17 6 0.000287697 0.000355190 0.000279285 18 6 0.000182946 -0.000560568 0.000522300 19 6 0.000202150 -0.000184227 -0.000168025 20 6 -0.000098683 -0.000093831 -0.000476571 21 1 0.000111748 -0.000071518 -0.000126151 22 1 0.000036331 -0.000090215 -0.000124882 23 6 0.000066137 0.000109419 -0.000034380 24 1 0.000022414 0.000006221 0.000046729 25 1 -0.000051459 0.000027643 -0.000012733 26 1 -0.000028699 0.000026100 -0.000032349 27 1 -0.000010669 0.000070009 0.000156546 28 1 -0.000096156 0.000311043 0.000140129 29 6 0.001986336 -0.000252234 -0.003888620 30 6 -0.001440960 -0.000081839 0.000444952 31 1 0.000079941 0.000013571 0.000260655 32 1 -0.000230836 -0.000051120 -0.000137775 33 1 0.000040415 0.000050096 0.000156718 34 8 0.000448506 0.000713370 0.002788060 35 1 -0.000041900 -0.000129998 -0.000199524 36 1 0.000051438 -0.000007739 0.000156846 37 1 -0.000125698 -0.000039334 -0.000368503 38 1 -0.000048815 0.000002165 -0.000066124 39 1 0.000058087 0.000028348 -0.000261039 40 1 0.000174039 -0.000037315 -0.000205655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003888620 RMS 0.000569236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002020786 RMS 0.000363560 Search for a local minimum. Step number 3 out of a maximum of 206 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 1 2 3 DE= -2.98D-05 DEPred=-1.54D-04 R= 1.93D-01 Trust test= 1.93D-01 RLast= 9.69D-02 DXMaxT set to 4.60D-01 ITU= 0 1 0 Eigenvalues --- 0.00552 0.00579 0.00681 0.00833 0.01189 Eigenvalues --- 0.01330 0.01344 0.01447 0.01499 0.01762 Eigenvalues --- 0.01858 0.01960 0.02006 0.02053 0.02076 Eigenvalues --- 0.02089 0.02096 0.02114 0.02114 0.02119 Eigenvalues --- 0.02125 0.02126 0.02129 0.02135 0.02138 Eigenvalues --- 0.02142 0.02161 0.02173 0.02485 0.04920 Eigenvalues --- 0.06488 0.07087 0.07108 0.07192 0.07554 Eigenvalues --- 0.10071 0.10161 0.10610 0.13443 0.14754 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 0.16000 0.16000 0.16000 0.16095 Eigenvalues --- 0.16162 0.22002 0.22095 0.22351 0.22864 Eigenvalues --- 0.23259 0.23708 0.24148 0.24627 0.24958 Eigenvalues --- 0.24970 0.24985 0.24992 0.24994 0.24996 Eigenvalues --- 0.25000 0.25174 0.28400 0.30542 0.31584 Eigenvalues --- 0.31724 0.34001 0.34130 0.34191 0.34260 Eigenvalues --- 0.34263 0.34347 0.34370 0.34387 0.34539 Eigenvalues --- 0.34815 0.34893 0.34930 0.34943 0.35049 Eigenvalues --- 0.35153 0.35220 0.35248 0.35425 0.35888 Eigenvalues --- 0.38465 0.41369 0.41745 0.41796 0.41905 Eigenvalues --- 0.42311 0.45128 0.45592 0.45610 0.45907 Eigenvalues --- 0.46104 0.46382 0.46704 0.46971 0.48101 Eigenvalues --- 0.50899 0.51812 0.52741 0.88431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.11806928D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56407 0.43593 Iteration 1 RMS(Cart)= 0.02206327 RMS(Int)= 0.00019490 Iteration 2 RMS(Cart)= 0.00033503 RMS(Int)= 0.00003700 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66766 -0.00040 0.00238 -0.00607 -0.00369 2.66397 R2 2.05912 0.00007 -0.00003 0.00019 0.00016 2.05927 R3 2.07153 0.00014 -0.00045 0.00119 0.00075 2.07228 R4 2.07127 0.00018 -0.00047 0.00129 0.00082 2.07209 R5 2.58578 -0.00046 0.00126 -0.00357 -0.00231 2.58347 R6 2.62137 0.00019 -0.00055 0.00099 0.00044 2.62181 R7 2.65395 0.00081 -0.00133 0.00346 0.00212 2.65607 R8 2.64587 0.00053 -0.00029 0.00099 0.00070 2.64657 R9 2.05195 0.00036 0.00022 0.00002 0.00024 2.05219 R10 2.62692 0.00073 0.00091 -0.00135 -0.00044 2.62648 R11 2.86622 0.00044 0.00039 0.00016 0.00055 2.86677 R12 2.63390 0.00070 -0.00034 0.00134 0.00101 2.63491 R13 2.05283 -0.00010 -0.00061 0.00105 0.00044 2.05328 R14 2.61812 0.00043 0.00001 0.00018 0.00019 2.61830 R15 2.04951 0.00021 0.00008 0.00003 0.00011 2.04963 R16 2.56169 0.00037 0.00185 -0.00389 -0.00205 2.55964 R17 1.83367 0.00050 0.00108 -0.00202 -0.00094 1.83273 R18 2.76345 0.00014 0.00126 -0.00247 -0.00121 2.76224 R19 2.06549 0.00011 0.00019 -0.00027 -0.00008 2.06541 R20 2.06998 -0.00016 0.00014 -0.00057 -0.00043 2.06954 R21 2.70321 -0.00081 -0.00048 -0.00001 -0.00048 2.70272 R22 2.61667 0.00041 -0.00202 0.00434 0.00233 2.61900 R23 2.63782 0.00050 -0.00083 0.00200 0.00116 2.63898 R24 2.63324 0.00051 -0.00032 0.00093 0.00061 2.63385 R25 2.62361 0.00045 0.00020 -0.00016 0.00003 2.62365 R26 2.04793 0.00034 0.00052 -0.00061 -0.00009 2.04784 R27 2.63956 0.00054 -0.00016 0.00071 0.00055 2.64011 R28 2.05420 0.00016 0.00011 -0.00008 0.00003 2.05424 R29 2.63429 0.00068 0.00011 0.00026 0.00038 2.63467 R30 2.84882 -0.00009 -0.00024 0.00038 0.00014 2.84896 R31 2.62809 0.00050 0.00001 0.00034 0.00035 2.62844 R32 2.05404 0.00014 0.00011 -0.00012 -0.00001 2.05403 R33 2.05298 0.00013 0.00008 -0.00004 0.00004 2.05302 R34 2.07069 0.00002 -0.00021 0.00047 0.00025 2.07094 R35 2.06685 0.00000 0.00000 -0.00001 -0.00001 2.06684 R36 2.06626 -0.00002 0.00011 -0.00025 -0.00015 2.06612 R37 2.86641 0.00057 -0.00173 0.00452 0.00280 2.86921 R38 2.29478 0.00202 0.00197 -0.00370 -0.00173 2.29306 R39 2.07006 -0.00023 -0.00014 -0.00005 -0.00020 2.06986 R40 2.06624 0.00019 0.00001 0.00032 0.00033 2.06658 R41 2.05775 0.00006 0.00022 -0.00039 -0.00018 2.05758 A1 1.85574 0.00001 -0.00089 0.00222 0.00133 1.85707 A2 1.93494 0.00027 -0.00191 0.00465 0.00274 1.93768 A3 1.93626 0.00014 -0.00214 0.00475 0.00261 1.93887 A4 1.91301 -0.00012 0.00162 -0.00371 -0.00209 1.91092 A5 1.91251 -0.00004 0.00180 -0.00381 -0.00201 1.91050 A6 1.91063 -0.00026 0.00152 -0.00411 -0.00259 1.90804 A7 2.04968 -0.00116 -0.00560 0.00908 0.00347 2.05316 A8 2.20006 -0.00068 -0.00105 0.00052 -0.00053 2.19952 A9 1.98468 0.00040 0.00025 0.00061 0.00085 1.98553 A10 2.09840 0.00028 0.00081 -0.00114 -0.00033 2.09807 A11 2.09588 0.00004 -0.00030 0.00077 0.00047 2.09635 A12 2.10310 -0.00018 -0.00024 -0.00021 -0.00045 2.10265 A13 2.08419 0.00014 0.00053 -0.00055 -0.00002 2.08417 A14 2.08396 -0.00015 -0.00030 0.00018 -0.00012 2.08384 A15 2.08602 -0.00022 -0.00083 0.00115 0.00032 2.08634 A16 2.11290 0.00037 0.00106 -0.00124 -0.00018 2.11273 A17 2.10468 0.00003 0.00009 -0.00002 0.00007 2.10475 A18 2.08778 0.00010 0.00031 -0.00035 -0.00004 2.08774 A19 2.09072 -0.00014 -0.00040 0.00037 -0.00003 2.09069 A20 2.09622 0.00010 -0.00024 0.00076 0.00052 2.09674 A21 2.12151 -0.00002 0.00004 -0.00007 -0.00003 2.12149 A22 2.06544 -0.00008 0.00020 -0.00070 -0.00049 2.06495 A23 2.08718 -0.00029 -0.00005 -0.00056 -0.00061 2.08656 A24 2.09457 0.00023 0.00032 -0.00025 0.00007 2.09464 A25 2.10142 0.00006 -0.00027 0.00082 0.00055 2.10197 A26 1.87621 -0.00026 -0.00244 0.00459 0.00215 1.87835 A27 1.99242 0.00034 0.00314 -0.00514 -0.00199 1.99042 A28 1.90757 0.00009 0.00247 -0.00372 -0.00125 1.90632 A29 1.91649 -0.00027 -0.00143 0.00092 -0.00051 1.91598 A30 1.86358 0.00004 -0.00076 0.00301 0.00227 1.86586 A31 1.92120 -0.00017 -0.00330 0.00527 0.00196 1.92316 A32 1.85702 -0.00003 -0.00027 -0.00008 -0.00035 1.85667 A33 2.07054 0.00099 0.00187 -0.00178 0.00006 2.07060 A34 2.12216 0.00036 0.00122 -0.00222 -0.00102 2.12114 A35 2.08814 -0.00136 -0.00288 0.00283 -0.00007 2.08807 A36 2.11201 -0.00058 -0.00083 0.00053 -0.00030 2.11171 A37 2.09233 0.00043 0.00009 0.00089 0.00099 2.09332 A38 2.07861 0.00015 0.00079 -0.00143 -0.00064 2.07797 A39 2.09392 0.00000 -0.00019 0.00044 0.00025 2.09417 A40 2.08357 0.00005 -0.00029 0.00062 0.00033 2.08390 A41 2.10560 -0.00005 0.00043 -0.00100 -0.00057 2.10504 A42 2.12066 -0.00004 -0.00021 0.00031 0.00010 2.12076 A43 2.08011 -0.00001 0.00011 -0.00023 -0.00012 2.07999 A44 2.08241 0.00006 0.00010 -0.00008 0.00002 2.08243 A45 2.05832 0.00000 0.00006 -0.00016 -0.00009 2.05823 A46 2.11052 -0.00011 0.00008 -0.00041 -0.00033 2.11019 A47 2.11414 0.00011 -0.00018 0.00059 0.00041 2.11455 A48 2.11367 0.00006 0.00014 -0.00015 -0.00001 2.11366 A49 2.08585 0.00006 -0.00022 0.00062 0.00040 2.08625 A50 2.08362 -0.00012 0.00008 -0.00048 -0.00040 2.08322 A51 2.10105 -0.00016 -0.00065 0.00103 0.00038 2.10143 A52 2.08871 0.00019 -0.00036 0.00122 0.00087 2.08957 A53 2.09341 -0.00004 0.00101 -0.00226 -0.00125 2.09216 A54 1.93589 0.00008 -0.00001 0.00023 0.00022 1.93612 A55 1.94197 -0.00009 0.00001 -0.00027 -0.00026 1.94171 A56 1.94322 -0.00006 -0.00029 0.00050 0.00020 1.94342 A57 1.87489 0.00000 0.00043 -0.00092 -0.00050 1.87439 A58 1.87778 0.00002 0.00013 -0.00017 -0.00004 1.87773 A59 1.88724 0.00005 -0.00024 0.00059 0.00036 1.88760 A60 2.03113 -0.00010 0.00132 -0.00187 -0.00084 2.03029 A61 2.13469 -0.00079 -0.00273 0.00488 0.00187 2.13656 A62 2.11592 0.00097 0.00201 -0.00132 0.00041 2.11633 A63 1.93250 -0.00024 -0.00076 0.00055 -0.00021 1.93229 A64 1.95420 0.00031 -0.00060 0.00235 0.00176 1.95596 A65 1.87072 -0.00019 0.00070 -0.00199 -0.00128 1.86944 A66 1.88759 -0.00003 0.00051 -0.00115 -0.00064 1.88695 A67 1.90121 0.00014 -0.00007 0.00050 0.00043 1.90164 A68 1.91719 0.00000 0.00022 -0.00028 -0.00006 1.91713 D1 3.14150 -0.00005 -0.00099 -0.00023 -0.00123 3.14028 D2 -1.06355 -0.00004 -0.00062 -0.00082 -0.00143 -1.06498 D3 1.06325 -0.00008 -0.00145 0.00041 -0.00104 1.06221 D4 0.00690 -0.00005 -0.00200 0.00295 0.00095 0.00785 D5 3.13771 -0.00003 -0.00122 0.00171 0.00049 3.13820 D6 3.13692 -0.00001 -0.00096 0.00165 0.00069 3.13761 D7 0.00036 -0.00001 0.00046 -0.00138 -0.00092 -0.00055 D8 0.00676 -0.00003 -0.00178 0.00295 0.00117 0.00793 D9 -3.12980 -0.00003 -0.00036 -0.00008 -0.00044 -3.13024 D10 -3.13124 -0.00001 0.00076 -0.00194 -0.00118 -3.13241 D11 0.00389 -0.00002 0.00009 -0.00055 -0.00046 0.00343 D12 0.00027 0.00001 0.00148 -0.00309 -0.00161 -0.00134 D13 3.13539 0.00000 0.00081 -0.00170 -0.00089 3.13450 D14 -0.01003 0.00005 0.00149 -0.00186 -0.00037 -0.01040 D15 3.10560 -0.00001 -0.00122 0.00200 0.00077 3.10637 D16 3.12658 0.00005 0.00008 0.00114 0.00122 3.12781 D17 -0.04097 -0.00002 -0.00264 0.00500 0.00236 -0.03861 D18 0.00637 -0.00004 -0.00090 0.00091 0.00000 0.00637 D19 -3.13641 -0.00007 -0.00159 0.00152 -0.00007 -3.13648 D20 -3.10885 0.00003 0.00189 -0.00305 -0.00116 -3.11001 D21 0.03156 0.00001 0.00120 -0.00244 -0.00124 0.03032 D22 2.48518 -0.00010 -0.00673 0.01622 0.00950 2.49468 D23 -1.71262 0.00023 -0.00383 0.01404 0.01021 -1.70241 D24 0.31828 0.00009 -0.00355 0.01233 0.00878 0.32706 D25 -0.68282 -0.00017 -0.00952 0.02017 0.01066 -0.67217 D26 1.40257 0.00016 -0.00662 0.01799 0.01137 1.41393 D27 -2.84972 0.00002 -0.00634 0.01628 0.00994 -2.83978 D28 0.00062 0.00001 0.00061 -0.00106 -0.00045 0.00017 D29 -3.13936 0.00000 -0.00098 0.00195 0.00097 -3.13839 D30 -3.13978 0.00004 0.00130 -0.00168 -0.00038 -3.14016 D31 0.00342 0.00002 -0.00029 0.00133 0.00104 0.00446 D32 -0.00396 0.00000 -0.00088 0.00213 0.00125 -0.00271 D33 -3.13906 0.00001 -0.00022 0.00074 0.00053 -3.13853 D34 3.13607 0.00002 0.00065 -0.00078 -0.00013 3.13595 D35 0.00098 0.00003 0.00132 -0.00217 -0.00085 0.00013 D36 0.00881 0.00002 -0.00024 0.00103 0.00080 0.00960 D37 -3.13931 0.00001 -0.00091 0.00242 0.00151 -3.13779 D38 1.75326 0.00022 0.00650 -0.00531 0.00118 1.75444 D39 -1.31457 0.00053 0.00302 0.01297 0.01599 -1.29858 D40 -0.35675 -0.00013 0.00195 0.00044 0.00239 -0.35436 D41 2.85860 0.00018 -0.00153 0.01872 0.01720 2.87580 D42 -2.36556 -0.00003 0.00433 -0.00376 0.00057 -2.36500 D43 0.84979 0.00028 0.00085 0.01452 0.01538 0.86517 D44 -2.19566 -0.00023 -0.00400 -0.00076 -0.00476 -2.20043 D45 0.92266 -0.00001 -0.00062 -0.00130 -0.00191 0.92075 D46 0.87364 -0.00046 -0.00043 -0.01889 -0.01933 0.85432 D47 -2.29122 -0.00025 0.00294 -0.01942 -0.01648 -2.30769 D48 -0.10549 0.00054 0.00960 0.00776 0.01742 -0.08806 D49 3.09313 -0.00101 -0.00991 -0.02566 -0.03562 3.05750 D50 3.11060 0.00075 0.00591 0.02641 0.03237 -3.14022 D51 0.02602 -0.00079 -0.01360 -0.00701 -0.02067 0.00535 D52 3.11068 0.00016 0.00145 0.00122 0.00266 3.11334 D53 -0.04544 0.00009 -0.00130 0.00543 0.00413 -0.04130 D54 -0.00783 -0.00006 -0.00190 0.00171 -0.00018 -0.00801 D55 3.11924 -0.00013 -0.00464 0.00593 0.00129 3.12053 D56 -3.10086 -0.00010 -0.00027 -0.00249 -0.00275 -3.10362 D57 0.04856 -0.00009 -0.00048 -0.00227 -0.00275 0.04581 D58 0.01791 0.00010 0.00303 -0.00298 0.00004 0.01795 D59 -3.11586 0.00011 0.00282 -0.00277 0.00005 -3.11580 D60 -0.00220 -0.00005 -0.00059 0.00054 -0.00005 -0.00225 D61 -3.14075 -0.00001 0.00045 -0.00100 -0.00055 -3.14131 D62 -3.12909 0.00003 0.00220 -0.00375 -0.00154 -3.13063 D63 0.01555 0.00007 0.00324 -0.00529 -0.00205 0.01350 D64 0.00219 0.00010 0.00189 -0.00148 0.00042 0.00261 D65 3.12230 0.00003 0.00018 -0.00004 0.00014 3.12244 D66 3.14074 0.00006 0.00086 0.00006 0.00092 -3.14152 D67 -0.02234 -0.00001 -0.00085 0.00150 0.00065 -0.02169 D68 0.00799 -0.00005 -0.00074 0.00018 -0.00056 0.00743 D69 3.13878 -0.00007 -0.00059 -0.00080 -0.00139 3.13739 D70 -3.11207 0.00002 0.00097 -0.00124 -0.00027 -3.11234 D71 0.01872 0.00000 0.00112 -0.00222 -0.00110 0.01762 D72 -1.49416 0.00006 -0.00003 0.00219 0.00216 -1.49200 D73 0.59188 0.00006 0.00050 0.00101 0.00151 0.59339 D74 2.69851 0.00003 0.00001 0.00192 0.00193 2.70044 D75 1.62526 -0.00002 -0.00180 0.00366 0.00187 1.62712 D76 -2.57189 -0.00002 -0.00126 0.00248 0.00122 -2.57067 D77 -0.46526 -0.00005 -0.00175 0.00339 0.00164 -0.46362 D78 -0.01824 -0.00005 -0.00171 0.00204 0.00033 -0.01791 D79 3.11551 -0.00006 -0.00151 0.00184 0.00033 3.11584 D80 3.13415 -0.00003 -0.00186 0.00301 0.00116 3.13530 D81 -0.01530 -0.00004 -0.00166 0.00281 0.00116 -0.01414 D82 -1.12917 -0.00083 -0.01512 -0.01137 -0.02645 -1.15562 D83 0.97886 -0.00082 -0.01540 -0.01085 -0.02622 0.95265 D84 3.08245 -0.00076 -0.01503 -0.01108 -0.02608 3.05637 D85 1.95606 0.00064 0.00413 0.02189 0.02599 1.98205 D86 -2.21909 0.00065 0.00385 0.02240 0.02621 -2.19287 D87 -0.11550 0.00071 0.00422 0.02218 0.02636 -0.08914 Item Value Threshold Converged? Maximum Force 0.002021 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.116408 0.001800 NO RMS Displacement 0.022091 0.001200 NO Predicted change in Energy=-1.195608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023028 -0.020699 -0.008250 2 8 0 0.027288 -0.005706 1.401378 3 6 0 1.240325 -0.000610 2.031862 4 6 0 2.481819 -0.000037 1.412527 5 6 0 3.651342 0.010295 2.182927 6 6 0 3.554852 0.032519 3.569271 7 6 0 2.308255 0.036872 4.193880 8 6 0 1.149596 0.018794 3.434328 9 8 0 -0.064562 0.026482 4.034697 10 1 0 -0.737449 0.007569 3.336521 11 1 0 2.214844 0.057066 5.274278 12 1 0 4.459856 0.045421 4.170424 13 6 0 5.001725 -0.035679 1.493189 14 7 0 6.029246 0.777543 2.140856 15 6 0 6.986320 0.129451 2.983183 16 6 0 7.191959 0.554403 4.297454 17 6 0 8.102159 -0.111085 5.107541 18 6 0 8.827013 -1.210642 4.641272 19 6 0 8.612707 -1.624383 3.327230 20 6 0 7.712328 -0.958703 2.502107 21 1 0 7.578571 -1.283368 1.474009 22 1 0 9.165644 -2.474601 2.936278 23 6 0 9.829916 -1.908042 5.524839 24 1 0 10.805883 -1.411900 5.476677 25 1 0 9.510166 -1.899760 6.570747 26 1 0 9.972855 -2.948425 5.220592 27 1 0 8.251662 0.230746 6.128566 28 1 0 6.644902 1.412045 4.670981 29 6 0 6.030368 2.159736 2.039373 30 6 0 4.981383 2.768718 1.126098 31 1 0 5.168849 2.492850 0.082793 32 1 0 3.970460 2.443604 1.387377 33 1 0 5.059072 3.850215 1.225422 34 8 0 6.823508 2.855335 2.638950 35 1 0 5.368090 -1.065398 1.487574 36 1 0 4.892198 0.258875 0.444092 37 1 0 2.556828 -0.004361 0.329154 38 1 0 -1.023270 -0.023923 -0.312783 39 1 0 0.518993 0.869834 -0.412608 40 1 0 0.518818 -0.919099 -0.394761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409715 0.000000 3 C 2.375768 1.367112 0.000000 4 C 2.839840 2.454564 1.387402 0.000000 5 C 4.238737 3.707405 2.415770 1.400503 0.000000 6 C 5.027453 4.140645 2.778806 2.409151 1.389876 7 C 4.783668 3.605925 2.411680 2.787008 2.418372 8 C 3.622439 2.322297 1.405532 2.421334 2.797287 9 O 4.044171 2.635117 2.390567 3.655207 4.151778 10 H 3.430251 2.080812 2.369344 3.750400 4.537871 11 H 5.719721 4.448449 3.386189 3.871390 3.409129 12 H 6.095174 5.226653 3.865352 3.394215 2.145943 13 C 5.200190 4.975375 3.799938 2.521448 1.517032 14 N 6.428881 6.097853 4.852954 3.703961 2.498973 15 C 7.580149 7.137822 5.825666 4.772238 3.431717 16 C 8.382327 7.748128 6.392409 5.551182 4.159716 17 C 9.563046 8.885398 7.520424 6.727086 5.327088 18 C 10.027172 9.454308 8.113632 7.221623 5.858473 19 C 9.353065 8.946421 7.659415 6.625132 5.347592 20 C 8.142916 7.821743 6.559413 5.428117 4.187176 21 H 7.802413 7.658954 6.490765 5.256196 4.195146 22 H 9.913592 9.589626 8.351603 7.288264 6.095061 23 C 11.417189 10.803395 9.466798 8.634010 7.281701 24 H 12.177432 11.608771 10.264424 9.370204 8.003679 25 H 11.697003 10.965164 9.622813 8.922659 7.564859 26 H 11.615138 11.052615 9.752676 8.905615 7.612027 27 H 10.268114 9.489075 8.123753 7.455560 6.064619 28 H 8.233904 7.516192 6.178187 5.471998 4.137235 29 C 6.710827 6.413513 5.254680 4.201161 3.209434 30 C 5.801111 5.684740 4.741846 3.741105 3.239567 31 H 5.727626 5.866609 5.044751 3.899078 3.588380 32 H 4.858271 4.641975 3.720643 2.861480 2.579871 33 H 6.470523 6.341761 5.482885 4.636991 4.200417 34 O 7.843836 7.477014 6.300548 5.339244 4.285422 35 H 5.647883 5.445599 4.297496 3.077529 2.141928 36 H 4.898121 4.965254 3.990554 2.610522 2.150596 37 H 2.556218 2.747406 2.152303 1.085975 2.152824 38 H 1.089720 2.010559 3.259105 3.906778 5.299220 39 H 1.096602 2.073376 2.693218 2.817885 4.157790 40 H 1.096503 2.074128 2.693083 2.822116 4.161846 6 7 8 9 10 6 C 0.000000 7 C 1.394332 0.000000 8 C 2.409078 1.385546 0.000000 9 O 3.649222 2.378173 1.354504 0.000000 10 H 4.298679 3.164211 1.889611 0.969836 0.000000 11 H 2.168703 1.084616 2.126413 2.594839 3.531768 12 H 1.086547 2.151746 3.391220 4.526494 5.263915 13 C 2.531444 3.814942 4.313918 5.668368 6.028089 14 N 2.952635 4.313847 5.104876 6.425358 6.914523 15 C 3.482508 4.833079 5.855179 7.129602 7.732807 16 C 3.745819 4.912141 6.127154 7.280443 8.006118 17 C 4.802592 5.867367 7.152248 8.238037 9.016055 18 C 5.521803 6.652117 7.868352 8.997695 9.729611 19 C 5.327832 6.577003 7.642613 8.861200 9.491510 20 C 4.405220 5.749546 6.700299 7.987456 8.545681 21 H 4.723557 6.075933 6.846181 8.166414 8.619260 22 H 6.177970 7.410320 8.409643 9.625936 10.217270 23 C 6.853207 7.882229 9.134052 10.191350 10.960269 24 H 7.635574 8.715171 9.973062 11.059604 11.825552 25 H 6.943221 7.827361 9.133297 10.090460 10.913832 26 H 7.266612 8.289285 9.478662 10.535947 11.269349 27 H 5.352504 6.253374 7.598894 8.578205 9.415383 28 H 3.558829 4.574411 5.802487 6.880520 7.632328 29 C 3.604694 4.796100 5.509217 6.758718 7.219263 30 C 3.935845 4.901008 5.250962 6.437497 6.724206 31 H 4.562209 5.578160 5.788622 7.006362 7.186635 32 H 3.278220 4.053609 4.245821 5.397425 5.647817 33 H 4.725581 5.560605 5.902801 6.983164 7.267896 34 O 4.417907 5.545183 6.393111 7.576017 8.109528 35 H 2.970979 4.231039 4.770852 6.098668 6.468962 36 H 3.406828 4.559272 4.796480 6.125024 6.334210 37 H 3.390542 3.872931 3.409244 4.539128 4.460567 38 H 6.002727 5.604709 4.331745 4.452217 3.660616 39 H 5.076701 5.011488 3.990093 4.564022 4.046988 40 H 5.082975 5.017130 3.992424 4.566679 4.044674 11 12 13 14 15 11 H 0.000000 12 H 2.501741 0.000000 13 C 4.698078 2.732725 0.000000 14 N 4.988695 2.667983 1.461712 0.000000 15 C 5.293518 2.792780 2.487160 1.430220 0.000000 16 C 5.096391 2.782011 3.606830 2.460204 1.396488 17 C 5.892075 3.764180 4.762554 3.726641 2.411608 18 C 6.762289 4.568528 5.091541 4.246464 2.816604 19 C 6.895717 4.554711 4.350503 3.721694 2.416493 20 C 6.240116 3.790795 3.035994 2.444958 1.393773 21 H 6.708828 4.331595 2.863080 2.663165 2.150448 22 H 7.758169 5.478875 5.036771 4.587606 3.395989 23 C 7.868529 5.872649 6.562878 5.754025 4.324053 24 H 8.718072 6.640944 7.172894 6.223956 4.814804 25 H 7.663663 5.920381 7.041480 6.237684 4.833023 26 H 8.320011 6.360749 6.862197 6.238563 4.837222 27 H 6.099438 4.271587 5.667432 4.597820 3.391870 28 H 4.671761 2.625384 3.859313 2.680141 2.147155 29 C 5.426237 3.387951 2.485210 1.385914 2.434477 30 C 5.675754 4.117797 2.828394 2.468304 3.799245 31 H 6.450636 4.816773 2.900105 2.813927 4.159461 32 H 4.887305 3.706230 2.687294 2.753559 4.122780 33 H 6.234649 4.848562 3.895531 3.349712 4.544017 34 O 6.001254 3.978426 3.604112 2.279510 2.752353 35 H 5.053911 3.042449 1.092966 2.064058 2.506627 36 H 5.526269 3.757398 1.095155 2.107346 3.293795 37 H 4.957315 4.287115 2.708040 3.993911 5.165479 38 H 6.458110 7.082981 6.289852 7.510038 8.662588 39 H 5.989755 6.100347 4.954483 6.073844 7.342062 40 H 5.997283 6.107618 4.943809 6.298632 7.371469 16 17 18 19 20 16 C 0.000000 17 C 1.388374 0.000000 18 C 2.430431 1.397084 0.000000 19 C 2.776142 2.391701 1.394207 0.000000 20 C 2.404900 2.767438 2.425288 1.390913 0.000000 21 H 3.390975 3.853693 3.405210 2.149456 1.086409 22 H 3.863043 3.381064 2.149249 1.086947 2.144429 23 C 3.811683 2.527516 1.507605 2.528150 3.810817 24 H 4.279879 3.022996 2.157391 3.078196 4.315500 25 H 4.069996 2.706070 2.159736 3.376636 4.546608 26 H 4.566769 3.400409 2.160661 2.681028 4.056986 27 H 2.140256 1.087056 2.149574 3.379251 3.854462 28 H 1.083671 2.152698 3.411887 3.859768 3.385832 29 C 3.004216 4.343110 5.094168 4.758845 3.573203 30 C 4.455034 5.821031 6.555960 6.109896 4.821320 31 H 5.061019 6.374393 6.919374 6.272012 4.922965 32 H 4.734520 6.118578 6.894015 6.470085 5.178793 33 H 4.984873 6.326384 7.174795 6.856904 5.638740 34 O 2.860189 4.065531 4.955350 4.872662 3.918624 35 H 3.720978 4.635732 4.683060 3.771517 2.556582 36 H 4.497181 5.673490 5.937893 5.069649 3.697440 37 H 6.127321 7.320866 7.704849 6.948856 5.675533 38 H 9.438152 10.614187 11.089591 10.424165 9.225405 39 H 8.173900 9.430729 9.944509 9.258278 7.973906 40 H 8.289687 9.404004 9.719708 8.936537 7.754999 21 22 23 24 25 21 H 0.000000 22 H 2.464968 0.000000 23 C 4.676323 2.731830 0.000000 24 H 5.143289 3.205206 1.095896 0.000000 25 H 5.485230 3.695742 1.093725 1.764619 0.000000 26 H 4.747831 2.468641 1.093341 1.766472 1.771073 27 H 4.940698 4.283102 2.725763 3.106009 2.513645 28 H 4.284579 4.946650 4.679355 5.092895 4.773563 29 C 3.817268 5.666699 6.567485 6.883109 7.008699 30 C 4.825539 6.948178 8.045450 8.386293 8.482262 31 H 4.690636 6.985150 8.408880 8.724518 8.957433 32 H 5.188091 7.319684 8.389794 8.849311 8.741881 33 H 5.723927 7.732675 8.625744 8.876309 9.024797 34 O 4.365326 5.829427 6.329029 6.490093 6.729643 35 H 2.221242 4.301861 6.075973 6.752970 6.609963 36 H 3.264329 5.652011 7.408818 7.942927 7.970022 37 H 5.307019 7.521677 9.138761 9.824718 9.534094 38 H 8.875274 10.971608 12.466731 13.242854 12.722226 39 H 7.617955 9.857223 11.386973 12.071043 11.716616 40 H 7.311984 9.395904 11.077736 11.854972 11.415969 26 27 28 29 30 26 H 0.000000 27 H 3.727472 0.000000 28 H 5.512807 2.470162 0.000000 29 C 7.194211 5.037524 2.803935 0.000000 30 C 8.623537 6.493128 4.144158 1.518321 0.000000 31 H 8.892858 7.153476 4.939467 2.163651 1.095323 32 H 8.932875 6.760496 4.358762 2.179197 1.093586 33 H 9.291295 6.879972 4.509036 2.112735 1.088823 34 O 7.089915 4.594074 2.498827 1.213433 2.385298 35 H 6.219733 5.615495 4.231081 3.338350 3.870485 36 H 7.675598 6.603033 4.718937 2.730133 2.602383 37 H 9.359014 8.131395 6.129438 4.435498 3.768760 38 H 12.652498 11.295140 9.257471 7.749503 6.776804 39 H 11.648500 10.148377 7.978949 6.168574 5.087858 40 H 11.181645 10.181985 8.284014 6.766197 5.985607 31 32 33 34 35 31 H 0.000000 32 H 1.772145 0.000000 33 H 1.777664 1.786017 0.000000 34 O 3.066468 3.142584 2.470036 0.000000 35 H 3.830696 3.778426 4.932288 4.337747 0.000000 36 H 2.279851 2.551946 3.679137 3.910111 1.751864 37 H 3.622073 3.018398 4.682123 5.631835 3.220393 38 H 6.695742 5.823794 7.373594 8.864241 6.721267 39 H 4.949825 4.198729 5.672576 7.280186 5.556037 40 H 5.787249 5.137862 6.781243 7.949772 5.203848 36 37 38 39 40 36 H 0.000000 37 H 2.352967 0.000000 38 H 5.970392 3.637247 0.000000 39 H 4.498013 2.338203 1.785313 0.000000 40 H 4.606273 2.348251 1.784963 1.789022 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.256490 0.612204 1.438279 2 8 0 4.862834 -0.378640 0.516022 3 6 0 3.528436 -0.496860 0.243255 4 6 0 2.513055 0.277811 0.785261 5 6 0 1.181947 0.051852 0.413100 6 6 0 0.891765 -0.944865 -0.511077 7 6 0 1.911021 -1.721454 -1.060792 8 6 0 3.228012 -1.505316 -0.688562 9 8 0 4.223280 -2.253780 -1.221408 10 1 0 5.058636 -1.951045 -0.832675 11 1 0 1.702563 -2.501244 -1.785268 12 1 0 -0.139208 -1.120079 -0.805997 13 6 0 0.077647 0.875606 1.048187 14 7 0 -1.009146 1.220547 0.133583 15 6 0 -2.218121 0.458293 0.187219 16 6 0 -2.739873 -0.144094 -0.959551 17 6 0 -3.896697 -0.907363 -0.877309 18 6 0 -4.562534 -1.095649 0.336385 19 6 0 -4.031518 -0.488468 1.473560 20 6 0 -2.879899 0.288253 1.402020 21 1 0 -2.496955 0.771814 2.296339 22 1 0 -4.530716 -0.614475 2.430836 23 6 0 -5.831348 -1.906924 0.405787 24 1 0 -6.705261 -1.287489 0.174345 25 1 0 -5.814902 -2.730871 -0.313291 26 1 0 -5.980163 -2.328520 1.403538 27 1 0 -4.291143 -1.370500 -1.778201 28 1 0 -2.240777 0.000704 -1.910487 29 6 0 -0.853852 2.191433 -0.843156 30 6 0 0.459066 2.953942 -0.831933 31 1 0 0.543575 3.566494 0.072152 32 1 0 1.323161 2.284823 -0.871280 33 1 0 0.457551 3.607276 -1.702960 34 8 0 -1.714084 2.431001 -1.664757 35 1 0 -0.366665 0.308864 1.870359 36 1 0 0.500686 1.783123 1.491825 37 1 0 2.741408 1.065077 1.497586 38 1 0 6.341207 0.544888 1.517950 39 1 0 4.976972 1.611929 1.084788 40 1 0 4.806239 0.436339 2.422487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5789855 0.1510374 0.1380706 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1621.2984175758 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001495 0.000244 0.000795 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.278003494 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000628565 0.000012464 -0.000771144 2 8 -0.001088367 0.000018575 0.000715591 3 6 0.000914888 0.000074980 -0.000040510 4 6 -0.000308128 -0.000432777 -0.000159430 5 6 -0.000241407 0.000188890 -0.000349565 6 6 0.000376381 -0.000036504 0.000537046 7 6 -0.000070553 0.000150759 0.000024566 8 6 0.000478371 -0.000179542 -0.000720306 9 8 -0.000472533 0.000057515 0.001616866 10 1 -0.000441519 -0.000022457 -0.000874307 11 1 -0.000035692 -0.000054165 0.000171155 12 1 -0.000327428 -0.000053998 -0.000029039 13 6 -0.000326267 -0.000357272 0.000295820 14 7 0.001215625 -0.000356055 -0.000479853 15 6 -0.000271110 0.000434163 -0.000258245 16 6 -0.000312314 0.000191726 -0.000086559 17 6 0.000347851 0.000083066 0.000066246 18 6 0.000154095 -0.000411608 0.000449994 19 6 0.000102607 -0.000008777 -0.000014204 20 6 -0.000126072 -0.000033754 -0.000389095 21 1 0.000055443 0.000023944 -0.000141434 22 1 0.000006635 -0.000128042 -0.000074782 23 6 0.000144422 0.000238214 -0.000062676 24 1 -0.000042611 -0.000019509 0.000015508 25 1 -0.000073571 -0.000013873 -0.000006085 26 1 -0.000041547 -0.000019727 -0.000039196 27 1 -0.000050982 0.000032066 0.000157308 28 1 0.000037114 0.000250492 0.000088667 29 6 -0.004436861 -0.000869321 0.000418578 30 6 0.000546073 -0.000465663 -0.000967294 31 1 -0.000166847 0.000063008 -0.000096724 32 1 0.000363497 0.000088187 0.000146067 33 1 0.000140645 0.000126915 0.000013983 34 8 0.003048554 0.001202087 0.001130526 35 1 0.000168853 -0.000067296 -0.000180284 36 1 0.000136597 0.000272548 -0.000076078 37 1 -0.000132244 0.000015099 -0.000334000 38 1 -0.000095346 0.000000522 0.000091965 39 1 0.000043490 -0.000010056 0.000077879 40 1 0.000151693 0.000015176 0.000133044 ------------------------------------------------------------------- Cartesian Forces: Max 0.004436861 RMS 0.000629125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003239080 RMS 0.000399467 Search for a local minimum. Step number 4 out of a maximum of 206 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 1 2 3 4 DE= -3.88D-05 DEPred=-1.20D-04 R= 3.24D-01 Trust test= 3.24D-01 RLast= 9.74D-02 DXMaxT set to 4.60D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00492 0.00575 0.00680 0.00831 0.01126 Eigenvalues --- 0.01330 0.01349 0.01493 0.01526 0.01857 Eigenvalues --- 0.01882 0.01981 0.02048 0.02074 0.02087 Eigenvalues --- 0.02091 0.02111 0.02114 0.02117 0.02125 Eigenvalues --- 0.02125 0.02128 0.02134 0.02138 0.02142 Eigenvalues --- 0.02159 0.02161 0.02181 0.04018 0.05057 Eigenvalues --- 0.06493 0.07084 0.07112 0.07192 0.07576 Eigenvalues --- 0.10036 0.10177 0.10592 0.13385 0.14594 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16095 Eigenvalues --- 0.16230 0.21991 0.22255 0.22597 0.22911 Eigenvalues --- 0.23289 0.23744 0.24299 0.24705 0.24954 Eigenvalues --- 0.24978 0.24993 0.24994 0.24999 0.25000 Eigenvalues --- 0.25054 0.25648 0.29381 0.30506 0.31705 Eigenvalues --- 0.33744 0.33866 0.34121 0.34196 0.34261 Eigenvalues --- 0.34265 0.34369 0.34370 0.34390 0.34599 Eigenvalues --- 0.34829 0.34886 0.34930 0.34946 0.35050 Eigenvalues --- 0.35128 0.35210 0.35317 0.35676 0.36576 Eigenvalues --- 0.37759 0.41373 0.41796 0.41813 0.41907 Eigenvalues --- 0.43169 0.44973 0.45591 0.45711 0.45849 Eigenvalues --- 0.46065 0.46448 0.46721 0.47013 0.47774 Eigenvalues --- 0.50951 0.51700 0.52544 0.90083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.19813806D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47091 0.31680 0.21229 Iteration 1 RMS(Cart)= 0.01230263 RMS(Int)= 0.00004526 Iteration 2 RMS(Cart)= 0.00007457 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66397 0.00045 0.00311 -0.00172 0.00139 2.66536 R2 2.05927 0.00007 -0.00010 0.00017 0.00007 2.05934 R3 2.07228 -0.00002 -0.00061 0.00050 -0.00012 2.07216 R4 2.07209 0.00000 -0.00066 0.00058 -0.00008 2.07201 R5 2.58347 0.00021 0.00183 -0.00108 0.00075 2.58422 R6 2.62181 -0.00017 -0.00050 0.00057 0.00007 2.62188 R7 2.65607 0.00005 -0.00177 0.00190 0.00013 2.65620 R8 2.64657 0.00023 -0.00051 0.00097 0.00046 2.64702 R9 2.05219 0.00032 -0.00002 0.00058 0.00056 2.05275 R10 2.62648 0.00073 0.00067 0.00060 0.00128 2.62776 R11 2.86677 0.00062 -0.00010 0.00094 0.00083 2.86761 R12 2.63491 0.00037 -0.00070 0.00127 0.00057 2.63547 R13 2.05328 -0.00029 -0.00053 0.00010 -0.00044 2.05284 R14 2.61830 0.00018 -0.00010 0.00058 0.00048 2.61879 R15 2.04963 0.00017 -0.00002 0.00039 0.00037 2.04999 R16 2.55964 0.00115 0.00198 -0.00025 0.00174 2.56138 R17 1.83273 0.00093 0.00102 0.00028 0.00130 1.83402 R18 2.76224 0.00058 0.00125 -0.00024 0.00101 2.76324 R19 2.06541 0.00012 0.00014 0.00011 0.00025 2.06566 R20 2.06954 0.00013 0.00030 -0.00011 0.00018 2.06972 R21 2.70272 -0.00050 0.00002 -0.00083 -0.00081 2.70191 R22 2.61900 0.00009 -0.00221 0.00221 -0.00001 2.61899 R23 2.63898 0.00027 -0.00102 0.00145 0.00043 2.63941 R24 2.63385 0.00023 -0.00048 0.00098 0.00051 2.63435 R25 2.62365 0.00043 0.00008 0.00065 0.00073 2.62438 R26 2.04784 0.00021 0.00030 0.00017 0.00047 2.04831 R27 2.64011 0.00027 -0.00037 0.00091 0.00055 2.64065 R28 2.05424 0.00015 0.00004 0.00029 0.00032 2.05456 R29 2.63467 0.00038 -0.00015 0.00090 0.00076 2.63543 R30 2.84896 -0.00015 -0.00019 -0.00011 -0.00030 2.84866 R31 2.62844 0.00033 -0.00018 0.00076 0.00057 2.62902 R32 2.05403 0.00013 0.00006 0.00024 0.00030 2.05433 R33 2.05302 0.00012 0.00002 0.00024 0.00026 2.05328 R34 2.07094 -0.00005 -0.00024 0.00014 -0.00009 2.07085 R35 2.06684 0.00001 0.00001 0.00002 0.00002 2.06686 R36 2.06612 0.00003 0.00013 -0.00007 0.00006 2.06617 R37 2.86921 -0.00014 -0.00232 0.00197 -0.00035 2.86886 R38 2.29306 0.00324 0.00187 0.00089 0.00276 2.29582 R39 2.06986 0.00005 0.00003 -0.00007 -0.00003 2.06983 R40 2.06658 -0.00033 -0.00017 -0.00021 -0.00038 2.06620 R41 2.05758 0.00014 0.00020 0.00005 0.00025 2.05783 A1 1.85707 -0.00008 -0.00114 0.00054 -0.00059 1.85648 A2 1.93768 -0.00008 -0.00238 0.00202 -0.00035 1.93733 A3 1.93887 -0.00020 -0.00242 0.00166 -0.00076 1.93811 A4 1.91092 0.00013 0.00189 -0.00127 0.00063 1.91155 A5 1.91050 0.00020 0.00194 -0.00103 0.00091 1.91141 A6 1.90804 0.00004 0.00211 -0.00193 0.00019 1.90823 A7 2.05316 -0.00201 -0.00457 -0.00021 -0.00478 2.04838 A8 2.19952 -0.00069 -0.00023 -0.00109 -0.00132 2.19820 A9 1.98553 0.00026 -0.00033 0.00078 0.00045 1.98598 A10 2.09807 0.00043 0.00057 0.00031 0.00088 2.09895 A11 2.09635 -0.00003 -0.00040 0.00017 -0.00022 2.09613 A12 2.10265 -0.00015 0.00012 -0.00050 -0.00038 2.10227 A13 2.08417 0.00018 0.00027 0.00033 0.00060 2.08477 A14 2.08384 -0.00020 -0.00008 -0.00023 -0.00031 2.08353 A15 2.08634 -0.00034 -0.00058 -0.00023 -0.00081 2.08554 A16 2.11273 0.00054 0.00061 0.00040 0.00101 2.11373 A17 2.10475 -0.00001 0.00001 0.00008 0.00009 2.10484 A18 2.08774 0.00017 0.00017 0.00035 0.00052 2.08827 A19 2.09069 -0.00015 -0.00018 -0.00043 -0.00061 2.09008 A20 2.09674 0.00003 -0.00039 0.00048 0.00009 2.09683 A21 2.12149 0.00000 0.00003 -0.00006 -0.00003 2.12146 A22 2.06495 -0.00004 0.00036 -0.00041 -0.00006 2.06490 A23 2.08656 -0.00022 0.00030 -0.00080 -0.00050 2.08606 A24 2.09464 0.00019 0.00012 0.00046 0.00057 2.09522 A25 2.10197 0.00002 -0.00042 0.00035 -0.00008 2.10189 A26 1.87835 -0.00052 -0.00232 0.00002 -0.00231 1.87605 A27 1.99042 0.00137 0.00258 0.00056 0.00314 1.99356 A28 1.90632 -0.00025 0.00186 -0.00095 0.00091 1.90723 A29 1.91598 -0.00028 -0.00042 -0.00033 -0.00076 1.91522 A30 1.86586 -0.00044 -0.00157 0.00093 -0.00063 1.86523 A31 1.92316 -0.00062 -0.00265 0.00034 -0.00231 1.92086 A32 1.85667 0.00014 0.00005 -0.00062 -0.00056 1.85611 A33 2.07060 0.00017 0.00088 0.00002 0.00092 2.07153 A34 2.12114 0.00081 0.00114 0.00084 0.00200 2.12314 A35 2.08807 -0.00097 -0.00136 -0.00121 -0.00255 2.08551 A36 2.11171 0.00005 -0.00025 -0.00001 -0.00025 2.11146 A37 2.09332 -0.00018 -0.00048 0.00027 -0.00021 2.09311 A38 2.07797 0.00012 0.00072 -0.00020 0.00052 2.07849 A39 2.09417 -0.00008 -0.00023 -0.00005 -0.00028 2.09389 A40 2.08390 0.00011 -0.00032 0.00067 0.00035 2.08425 A41 2.10504 -0.00003 0.00051 -0.00062 -0.00011 2.10493 A42 2.12076 0.00003 -0.00015 0.00018 0.00003 2.12079 A43 2.07999 -0.00005 0.00012 -0.00028 -0.00016 2.07983 A44 2.08243 0.00002 0.00004 0.00009 0.00013 2.08256 A45 2.05823 -0.00006 0.00008 -0.00013 -0.00005 2.05818 A46 2.11019 -0.00001 0.00021 -0.00029 -0.00007 2.11012 A47 2.11455 0.00006 -0.00031 0.00038 0.00007 2.11462 A48 2.11366 0.00007 0.00007 0.00012 0.00019 2.11385 A49 2.08625 0.00002 -0.00032 0.00042 0.00010 2.08635 A50 2.08322 -0.00009 0.00025 -0.00054 -0.00029 2.08293 A51 2.10143 -0.00009 -0.00052 0.00008 -0.00044 2.10099 A52 2.08957 0.00004 -0.00063 0.00082 0.00019 2.08976 A53 2.09216 0.00004 0.00115 -0.00090 0.00025 2.09240 A54 1.93612 0.00005 -0.00012 0.00046 0.00034 1.93646 A55 1.94171 -0.00007 0.00014 -0.00049 -0.00034 1.94137 A56 1.94342 -0.00008 -0.00025 -0.00017 -0.00042 1.94301 A57 1.87439 0.00004 0.00047 -0.00016 0.00031 1.87470 A58 1.87773 0.00003 0.00008 0.00013 0.00021 1.87794 A59 1.88760 0.00004 -0.00030 0.00024 -0.00007 1.88754 A60 2.03029 0.00056 0.00109 -0.00028 0.00087 2.03117 A61 2.13656 -0.00112 -0.00232 -0.00051 -0.00276 2.13379 A62 2.11633 0.00056 0.00076 0.00078 0.00161 2.11794 A63 1.93229 0.00039 -0.00026 0.00125 0.00099 1.93328 A64 1.95596 -0.00032 -0.00122 0.00042 -0.00080 1.95516 A65 1.86944 -0.00017 0.00102 -0.00161 -0.00059 1.86886 A66 1.88695 0.00003 0.00059 -0.00023 0.00035 1.88730 A67 1.90164 -0.00005 -0.00026 0.00021 -0.00005 1.90159 A68 1.91713 0.00013 0.00014 -0.00003 0.00010 1.91723 D1 3.14028 -0.00005 0.00017 -0.00248 -0.00231 3.13796 D2 -1.06498 0.00001 0.00046 -0.00257 -0.00211 -1.06709 D3 1.06221 -0.00013 -0.00016 -0.00248 -0.00264 1.05957 D4 0.00785 -0.00006 -0.00148 -0.00038 -0.00186 0.00599 D5 3.13820 -0.00003 -0.00085 0.00001 -0.00084 3.13736 D6 3.13761 -0.00002 -0.00083 -0.00008 -0.00092 3.13669 D7 -0.00055 0.00001 0.00071 -0.00043 0.00028 -0.00027 D8 0.00793 -0.00005 -0.00149 -0.00050 -0.00199 0.00594 D9 -3.13024 -0.00002 0.00006 -0.00085 -0.00079 -3.13103 D10 -3.13241 0.00001 0.00099 -0.00105 -0.00006 -3.13248 D11 0.00343 -0.00002 0.00029 -0.00092 -0.00063 0.00280 D12 -0.00134 0.00003 0.00157 -0.00069 0.00088 -0.00047 D13 3.13450 0.00001 0.00087 -0.00056 0.00031 3.13481 D14 -0.01040 0.00007 0.00092 0.00178 0.00270 -0.00770 D15 3.10637 -0.00004 -0.00100 -0.00087 -0.00187 3.10450 D16 3.12781 0.00004 -0.00061 0.00211 0.00151 3.12931 D17 -0.03861 -0.00007 -0.00253 -0.00053 -0.00306 -0.04167 D18 0.00637 -0.00006 -0.00044 -0.00187 -0.00231 0.00406 D19 -3.13648 -0.00008 -0.00074 -0.00188 -0.00261 -3.13910 D20 -3.11001 0.00006 0.00154 0.00083 0.00236 -3.10765 D21 0.03032 0.00004 0.00124 0.00082 0.00206 0.03238 D22 2.49468 0.00006 -0.00830 0.01369 0.00539 2.50007 D23 -1.70241 0.00022 -0.00726 0.01457 0.00730 -1.69511 D24 0.32706 0.00009 -0.00638 0.01309 0.00672 0.33378 D25 -0.67217 -0.00006 -0.01027 0.01099 0.00072 -0.67144 D26 1.41393 0.00010 -0.00924 0.01187 0.00263 1.41657 D27 -2.83978 -0.00003 -0.00835 0.01039 0.00205 -2.83773 D28 0.00017 0.00003 0.00054 0.00068 0.00121 0.00138 D29 -3.13839 -0.00002 -0.00099 0.00073 -0.00026 -3.13865 D30 -3.14016 0.00005 0.00083 0.00069 0.00152 -3.13865 D31 0.00446 0.00000 -0.00069 0.00074 0.00005 0.00451 D32 -0.00271 -0.00002 -0.00109 0.00061 -0.00048 -0.00319 D33 -3.13853 0.00001 -0.00038 0.00047 0.00009 -3.13844 D34 3.13595 0.00003 0.00039 0.00056 0.00095 3.13689 D35 0.00013 0.00005 0.00109 0.00042 0.00151 0.00165 D36 0.00960 0.00001 -0.00054 0.00058 0.00004 0.00965 D37 -3.13779 -0.00002 -0.00124 0.00072 -0.00053 -3.13832 D38 1.75444 0.00002 0.00254 -0.00053 0.00200 1.75644 D39 -1.29858 -0.00012 -0.00699 0.00409 -0.00289 -1.30148 D40 -0.35436 -0.00021 -0.00031 -0.00033 -0.00066 -0.35502 D41 2.87580 -0.00035 -0.00984 0.00429 -0.00555 2.87025 D42 -2.36500 0.00019 0.00181 -0.00029 0.00152 -2.36348 D43 0.86517 0.00004 -0.00772 0.00434 -0.00338 0.86179 D44 -2.20043 -0.00027 0.00057 -0.00861 -0.00804 -2.20846 D45 0.92075 -0.00017 0.00071 -0.00517 -0.00446 0.91629 D46 0.85432 -0.00003 0.01001 -0.01303 -0.00302 0.85130 D47 -2.30769 0.00006 0.01015 -0.00960 0.00056 -2.30714 D48 -0.08806 -0.00051 -0.00454 -0.00728 -0.01181 -0.09988 D49 3.05750 0.00047 0.01402 -0.00426 0.00976 3.06727 D50 -3.14022 -0.00072 -0.01425 -0.00268 -0.01692 3.12605 D51 0.00535 0.00026 0.00431 0.00035 0.00465 0.01000 D52 3.11334 0.00007 -0.00070 0.00325 0.00254 3.11588 D53 -0.04130 -0.00002 -0.00282 0.00259 -0.00023 -0.04153 D54 -0.00801 -0.00003 -0.00083 -0.00016 -0.00099 -0.00901 D55 3.12053 -0.00011 -0.00294 -0.00082 -0.00376 3.11677 D56 -3.10362 -0.00003 0.00133 -0.00262 -0.00129 -3.10491 D57 0.04581 -0.00002 0.00122 -0.00183 -0.00061 0.04520 D58 0.01795 0.00006 0.00145 0.00075 0.00221 0.02016 D59 -3.11580 0.00008 0.00135 0.00154 0.00288 -3.11292 D60 -0.00225 -0.00004 -0.00026 -0.00121 -0.00147 -0.00372 D61 -3.14131 0.00001 0.00051 -0.00046 0.00005 -3.14126 D62 -3.13063 0.00005 0.00189 -0.00056 0.00133 -3.12931 D63 0.01350 0.00009 0.00266 0.00019 0.00285 0.01635 D64 0.00261 0.00006 0.00070 0.00194 0.00265 0.00526 D65 3.12244 0.00001 0.00001 -0.00008 -0.00007 3.12237 D66 -3.14152 0.00002 -0.00007 0.00119 0.00112 -3.14040 D67 -0.02169 -0.00004 -0.00076 -0.00084 -0.00160 -0.02329 D68 0.00743 -0.00002 -0.00006 -0.00134 -0.00140 0.00603 D69 3.13739 -0.00002 0.00045 -0.00179 -0.00135 3.13604 D70 -3.11234 0.00003 0.00062 0.00070 0.00132 -3.11102 D71 0.01762 0.00003 0.00113 0.00025 0.00138 0.01900 D72 -1.49200 0.00004 -0.00116 0.00332 0.00216 -1.48984 D73 0.59339 0.00007 -0.00055 0.00310 0.00255 0.59594 D74 2.70044 0.00002 -0.00102 0.00296 0.00195 2.70239 D75 1.62712 -0.00002 -0.00186 0.00122 -0.00064 1.62648 D76 -2.57067 0.00002 -0.00126 0.00100 -0.00026 -2.57092 D77 -0.46362 -0.00004 -0.00172 0.00086 -0.00086 -0.46448 D78 -0.01791 -0.00004 -0.00101 0.00001 -0.00100 -0.01890 D79 3.11584 -0.00005 -0.00091 -0.00076 -0.00168 3.11416 D80 3.13530 -0.00004 -0.00152 0.00046 -0.00106 3.13424 D81 -0.01414 -0.00005 -0.00142 -0.00032 -0.00174 -0.01588 D82 -1.15562 0.00055 0.00663 0.00755 0.01419 -1.14143 D83 0.95265 0.00064 0.00637 0.00841 0.01478 0.96743 D84 3.05637 0.00050 0.00647 0.00757 0.01405 3.07042 D85 1.98205 -0.00042 -0.01174 0.00456 -0.00719 1.97486 D86 -2.19287 -0.00033 -0.01200 0.00541 -0.00659 -2.19946 D87 -0.08914 -0.00047 -0.01189 0.00457 -0.00732 -0.09647 Item Value Threshold Converged? Maximum Force 0.003239 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.058287 0.001800 NO RMS Displacement 0.012296 0.001200 NO Predicted change in Energy=-5.804060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027948 -0.027228 -0.012442 2 8 0 0.020727 -0.014052 1.397927 3 6 0 1.231986 -0.005137 2.032636 4 6 0 2.474751 -0.001120 1.415786 5 6 0 3.642705 0.014065 2.188921 6 6 0 3.542561 0.034347 3.575714 7 6 0 2.294145 0.034750 4.197372 8 6 0 1.137149 0.013192 3.434914 9 8 0 -0.079235 0.017145 4.032881 10 1 0 -0.749308 -0.003316 3.331097 11 1 0 2.198029 0.053138 5.277759 12 1 0 4.445482 0.048534 4.179548 13 6 0 4.994585 -0.030693 1.501068 14 7 0 6.024586 0.780048 2.149113 15 6 0 6.982923 0.130097 2.987836 16 6 0 7.198018 0.558626 4.299671 17 6 0 8.111976 -0.107131 5.105961 18 6 0 8.829772 -1.211238 4.638661 19 6 0 8.606821 -1.627371 3.326388 20 6 0 7.703762 -0.960793 2.504412 21 1 0 7.564373 -1.286360 1.477202 22 1 0 9.154955 -2.480303 2.934145 23 6 0 9.836524 -1.908537 5.517646 24 1 0 10.813342 -1.414924 5.462418 25 1 0 9.522794 -1.897087 6.565359 26 1 0 9.974849 -2.950024 5.214935 27 1 0 8.268902 0.237382 6.125150 28 1 0 6.657501 1.420540 4.673603 29 6 0 6.032497 2.162250 2.048107 30 6 0 4.998183 2.776796 1.122226 31 1 0 5.188343 2.489766 0.082443 32 1 0 3.981695 2.467457 1.380203 33 1 0 5.089916 3.858070 1.213089 34 8 0 6.837116 2.851270 2.642928 35 1 0 5.360789 -1.060583 1.491712 36 1 0 4.886186 0.267478 0.452775 37 1 0 2.551565 -0.005354 0.332244 38 1 0 -1.016037 -0.036511 -0.324822 39 1 0 0.521863 0.866858 -0.411267 40 1 0 0.532810 -0.922093 -0.395273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410449 0.000000 3 C 2.373297 1.367510 0.000000 4 C 2.833260 2.454124 1.387438 0.000000 5 C 4.232514 3.707451 2.415856 1.400744 0.000000 6 C 5.023063 4.141065 2.778742 2.409723 1.390551 7 C 4.781425 3.606619 2.411608 2.787673 2.419279 8 C 3.621633 2.323028 1.405601 2.422037 2.798269 9 O 4.046986 2.637034 2.391815 3.656824 4.153677 10 H 3.432776 2.080917 2.368867 3.750064 4.538133 11 H 5.718560 4.449523 3.386363 3.872254 3.410210 12 H 6.090412 5.226834 3.865057 3.394793 2.146679 13 C 5.192129 4.974955 3.800048 2.521449 1.517473 14 N 6.425237 6.102556 4.857890 3.708007 2.502333 15 C 7.576153 7.142882 5.831292 4.776209 3.436391 16 C 8.387338 7.762834 6.407091 5.562315 4.170379 17 C 9.568487 8.900926 7.535913 6.738466 5.338370 18 C 10.025305 9.462287 8.122339 7.227558 5.865855 19 C 9.343731 8.946663 7.661177 6.625509 5.350756 20 C 8.131680 7.819825 6.558943 5.426659 4.188325 21 H 7.784739 7.650598 6.484533 5.249749 4.192509 22 H 9.899606 9.585222 8.349407 7.285388 6.096074 23 C 11.416188 10.812540 9.476618 8.640555 7.289732 24 H 12.174749 11.617361 10.273913 9.375829 8.010982 25 H 11.701108 10.978955 9.636521 8.932395 7.575035 26 H 11.610729 11.057759 9.758946 8.909603 7.618309 27 H 10.278783 9.510113 8.144058 7.470420 6.078278 28 H 8.246576 7.538891 6.200280 5.489069 4.152205 29 C 6.715228 6.426540 5.267136 4.211598 3.216463 30 C 5.818355 5.713135 4.769931 3.764399 3.256968 31 H 5.742293 5.890998 5.067598 3.917384 3.599353 32 H 4.878015 4.674128 3.755036 2.892407 2.605393 33 H 6.497768 6.381550 5.520838 4.666210 4.221735 34 O 7.855030 7.498217 6.320522 5.354645 4.296523 35 H 5.636444 5.442453 4.295763 3.075295 2.143078 36 H 4.889351 4.964400 3.990421 2.610470 2.150504 37 H 2.547141 2.746070 2.152352 1.086270 2.153651 38 H 1.089758 2.010783 3.257637 3.900843 5.293897 39 H 1.096541 2.073722 2.690226 2.811634 4.150650 40 H 1.096462 2.074207 2.687824 2.810563 4.150410 6 7 8 9 10 6 C 0.000000 7 C 1.394633 0.000000 8 C 2.409622 1.385802 0.000000 9 O 3.650577 2.379139 1.355423 0.000000 10 H 4.299000 3.164568 1.889384 0.970524 0.000000 11 H 2.169119 1.084810 2.126767 2.595563 3.532630 12 H 1.086316 2.151455 3.391282 4.527203 5.263877 13 C 2.533132 3.816636 4.315263 5.670627 6.028438 14 N 2.958328 4.320534 5.111593 6.433291 6.920721 15 C 3.491541 4.843212 5.864010 7.139955 7.740997 16 C 3.763156 4.932837 6.146497 7.302246 8.025828 17 C 4.820915 5.890061 7.173220 8.262136 9.037880 18 C 5.534973 6.667955 7.881921 9.013673 9.743078 19 C 5.335747 6.585676 7.648479 8.868548 9.496038 20 C 4.410621 5.755099 6.703349 7.991722 8.547196 21 H 4.724721 6.076179 6.843295 8.164274 8.613967 22 H 6.183367 7.415655 8.411509 9.628849 10.217018 23 C 6.867304 7.899807 9.149313 10.209557 10.975915 24 H 7.650117 8.733763 9.988944 11.078928 11.841877 25 H 6.959281 7.848102 9.152480 10.113194 10.934482 26 H 7.277900 8.302862 9.489682 10.549216 11.280048 27 H 5.373932 6.281330 7.625584 8.609152 9.444193 28 H 3.581863 4.602834 5.830031 6.911126 7.660973 29 C 3.614047 4.808417 5.523234 6.774517 7.233853 30 C 3.957204 4.928200 5.281441 6.470530 6.755871 31 H 4.576092 5.597867 5.812456 7.033292 7.212829 32 H 3.306529 4.086848 4.282137 5.434325 5.682702 33 H 4.753647 5.598219 5.945079 7.030224 7.313877 34 O 4.433873 5.566656 6.416506 7.602641 8.134867 35 H 2.974539 4.233751 4.771600 6.100238 6.467955 36 H 3.407701 4.560136 4.797197 6.126601 6.333788 37 H 3.391717 3.873897 3.409909 4.540521 4.459696 38 H 6.000002 5.604696 4.332932 4.457583 3.665786 39 H 5.070869 5.007289 3.987535 4.564404 4.047020 40 H 5.073669 5.011011 3.988774 4.567856 4.046457 11 12 13 14 15 11 H 0.000000 12 H 2.501427 0.000000 13 C 4.700122 2.735333 0.000000 14 N 4.995934 2.674200 1.462246 0.000000 15 C 5.305175 2.804538 2.487935 1.429792 0.000000 16 C 5.119772 2.801977 3.610345 2.459852 1.396715 17 C 5.918613 3.784924 4.766468 3.726558 2.411947 18 C 6.781379 4.584736 5.093804 4.246427 2.816958 19 C 6.906850 4.566540 4.350796 3.721503 2.416683 20 C 6.247608 3.800159 3.035033 2.444668 1.394041 21 H 6.710897 4.337292 2.860259 2.663166 2.150918 22 H 7.765930 5.488641 5.036167 4.587524 3.396291 23 C 7.890014 5.889309 6.565331 5.753814 4.324235 24 H 8.741450 6.658612 7.174004 6.223190 4.814848 25 H 7.688529 5.937729 7.045221 6.237607 4.833124 26 H 8.336778 6.374737 6.864280 6.238372 4.837224 27 H 6.132497 4.294132 5.672314 4.597860 3.392343 28 H 4.703370 2.649437 3.864756 2.680272 2.147778 29 C 5.438948 3.395505 2.487069 1.385910 2.432292 30 C 5.703300 4.134744 2.832936 2.468805 3.797987 31 H 6.470737 4.826771 2.898750 2.809548 4.150887 32 H 4.919486 3.728621 2.698389 2.758980 4.129782 33 H 6.273919 4.871113 3.900577 3.350219 4.542135 34 O 6.024367 3.992047 3.606171 2.279039 2.746817 35 H 5.057428 3.048342 1.093100 2.064152 2.507473 36 H 5.527441 3.759121 1.095251 2.106239 3.292675 37 H 4.958480 4.288539 2.708346 3.997466 5.167925 38 H 6.459657 7.079885 6.281838 7.507162 8.659378 39 H 5.986375 6.094262 4.946501 6.069847 7.337712 40 H 5.992272 6.097549 4.929315 6.287351 7.359110 16 17 18 19 20 16 C 0.000000 17 C 1.388760 0.000000 18 C 2.431039 1.397373 0.000000 19 C 2.776795 2.392254 1.394609 0.000000 20 C 2.405695 2.768290 2.426034 1.391217 0.000000 21 H 3.391832 3.854652 3.406127 2.149994 1.086547 22 H 3.863852 3.381794 2.149802 1.087105 2.144654 23 C 3.812095 2.527571 1.507445 2.528406 3.811361 24 H 4.279889 3.022377 2.157456 3.078391 4.315730 25 H 4.070436 2.706324 2.159359 3.376786 4.547176 26 H 4.567179 3.400619 2.160248 2.680955 4.057316 27 H 2.140645 1.087226 2.150051 3.380024 3.855483 28 H 1.083918 2.153186 3.412658 3.860647 3.386856 29 C 2.999932 4.338755 5.090789 4.756298 3.571378 30 C 4.455975 5.820901 6.553686 6.105513 4.816655 31 H 5.055008 6.366100 6.907717 6.257794 4.909137 32 H 4.744645 6.129355 6.903201 6.476654 5.183679 33 H 4.985721 6.325355 7.170701 6.850162 5.632154 34 O 2.851537 4.055112 4.945462 4.863867 3.911788 35 H 3.725839 4.641216 4.686131 3.771473 2.554416 36 H 4.497548 5.674345 5.938022 5.068651 3.695483 37 H 6.135803 7.329181 7.708130 6.947083 5.672417 38 H 9.445148 10.621629 11.088557 10.414489 9.213781 39 H 8.176735 9.433890 9.941912 9.249746 7.963741 40 H 8.286135 9.400612 9.708948 8.918399 7.735130 21 22 23 24 25 21 H 0.000000 22 H 2.465386 0.000000 23 C 4.677067 2.732386 0.000000 24 H 5.143372 3.205846 1.095846 0.000000 25 H 5.486140 3.696101 1.093736 1.764787 0.000000 26 H 4.748560 2.468779 1.093372 1.766593 1.771065 27 H 4.941818 4.284088 2.726072 3.105400 2.514356 28 H 4.285639 4.947683 4.679888 5.092456 4.774442 29 C 3.816476 5.664636 6.563507 6.878239 7.004709 30 C 4.818773 6.942542 8.042487 8.379968 8.482039 31 H 4.674398 6.969060 8.395957 8.708120 8.947633 32 H 5.190003 7.325140 8.399213 8.854872 8.754362 33 H 5.714705 7.724089 8.620514 8.866729 9.023250 34 O 4.359794 5.820898 6.317928 6.477678 6.719019 35 H 2.215168 4.300222 6.079422 6.754435 6.615429 36 H 3.261372 5.650652 7.409035 7.940918 7.971646 37 H 5.299071 7.516649 9.142271 9.826624 9.540880 38 H 8.856232 10.956370 12.466635 13.241087 12.728051 39 H 7.602606 9.845077 11.384979 12.067364 11.718766 40 H 7.285722 9.373069 11.067736 11.842499 11.411434 26 27 28 29 30 26 H 0.000000 27 H 3.728043 0.000000 28 H 5.513589 2.470519 0.000000 29 C 7.190708 5.032782 2.798927 0.000000 30 C 8.620553 6.494265 4.147896 1.518133 0.000000 31 H 8.879439 7.146844 4.937653 2.164185 1.095305 32 H 8.942715 6.772584 4.370635 2.178310 1.093385 33 H 9.285876 6.880674 4.513760 2.112231 1.088956 34 O 7.079237 4.583480 2.490560 1.214895 2.387416 35 H 6.222694 5.622328 4.238143 3.338775 3.872141 36 H 7.676260 6.604506 4.720433 2.729336 2.599497 37 H 9.360390 8.142765 6.143230 4.445175 3.788187 38 H 12.648203 11.308724 9.273103 7.755461 6.795549 39 H 11.643955 10.155669 7.988024 6.172006 5.102637 40 H 11.168664 10.183684 8.288141 6.762385 5.993675 31 32 33 34 35 31 H 0.000000 32 H 1.772196 0.000000 33 H 1.777724 1.786025 0.000000 34 O 3.066793 3.145666 2.472002 0.000000 35 H 3.823709 3.789644 4.933979 4.336753 0.000000 36 H 2.273106 2.553064 3.675859 3.908821 1.751680 37 H 3.638766 3.042743 4.705864 5.644954 3.217082 38 H 6.711354 5.844168 7.403755 8.877997 6.709131 39 H 4.965241 4.212093 5.696753 7.290296 5.545410 40 H 5.791631 5.151328 6.797353 7.950674 5.185488 36 37 38 39 40 36 H 0.000000 37 H 2.353598 0.000000 38 H 5.960982 3.627739 0.000000 39 H 4.489226 2.330934 1.785689 0.000000 40 H 4.591966 2.333467 1.785538 1.789056 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.250800 0.619039 1.445400 2 8 0 4.868981 -0.374305 0.519740 3 6 0 3.535505 -0.495079 0.241639 4 6 0 2.517463 0.276775 0.782764 5 6 0 1.187718 0.050379 0.405131 6 6 0 0.901962 -0.946424 -0.521347 7 6 0 1.924484 -1.720311 -1.069570 8 6 0 3.240213 -1.502720 -0.692802 9 8 0 4.238964 -2.248939 -1.224615 10 1 0 5.072181 -1.943627 -0.831613 11 1 0 1.719416 -2.500020 -1.795391 12 1 0 -0.127510 -1.124201 -0.819111 13 6 0 0.080475 0.869883 1.041646 14 7 0 -1.010255 1.214561 0.130784 15 6 0 -2.218169 0.451586 0.186610 16 6 0 -2.747609 -0.141448 -0.961787 17 6 0 -3.905538 -0.903592 -0.878174 18 6 0 -4.563608 -1.101174 0.338607 19 6 0 -4.025403 -0.501836 1.477055 20 6 0 -2.873489 0.274876 1.404263 21 1 0 -2.485791 0.753513 2.299350 22 1 0 -4.519034 -0.634012 2.436563 23 6 0 -5.833284 -1.910669 0.409540 24 1 0 -6.707580 -1.288513 0.187266 25 1 0 -5.821760 -2.729848 -0.315080 26 1 0 -5.976777 -2.338820 1.405310 27 1 0 -4.306071 -1.359493 -1.780276 28 1 0 -2.255384 0.011608 -1.915290 29 6 0 -0.864020 2.190382 -0.842425 30 6 0 0.437454 2.971760 -0.823884 31 1 0 0.516860 3.572463 0.088555 32 1 0 1.310429 2.315519 -0.876336 33 1 0 0.423045 3.637521 -1.685499 34 8 0 -1.735497 2.433174 -1.653320 35 1 0 -0.361079 0.302150 1.864796 36 1 0 0.501158 1.778824 1.484845 37 1 0 2.743160 1.062804 1.497747 38 1 0 6.335097 0.555694 1.534064 39 1 0 4.969964 1.617238 1.088845 40 1 0 4.792147 0.441266 2.425330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5780275 0.1507133 0.1377608 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.2780111730 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.62D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001322 -0.000242 -0.000898 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.278061676 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000090395 -0.000036226 -0.000362175 2 8 -0.000456862 0.000020078 0.000172792 3 6 0.000538376 0.000016140 0.000156991 4 6 -0.000013366 -0.000116013 -0.000050839 5 6 -0.000055322 0.000157926 0.000084926 6 6 0.000095515 0.000062140 0.000042781 7 6 -0.000062619 0.000032609 -0.000103044 8 6 0.000379752 -0.000065807 -0.000319246 9 8 -0.000204309 0.000010956 0.000504326 10 1 -0.000175012 -0.000006179 -0.000287609 11 1 -0.000005232 -0.000021199 0.000029830 12 1 -0.000080891 0.000014634 -0.000010604 13 6 -0.000113875 0.000001706 0.000119300 14 7 0.000230387 -0.000257930 -0.000033168 15 6 -0.000058848 0.000205045 -0.000023922 16 6 -0.000078594 -0.000022686 0.000063019 17 6 0.000060901 -0.000050213 -0.000097066 18 6 0.000085412 -0.000089141 0.000061402 19 6 -0.000004540 0.000075901 0.000079690 20 6 -0.000098438 -0.000018438 -0.000037655 21 1 0.000054874 0.000002842 0.000000019 22 1 -0.000012045 -0.000027367 -0.000017570 23 6 0.000035102 0.000075043 -0.000030190 24 1 -0.000020239 0.000007694 0.000011450 25 1 -0.000031173 -0.000019635 0.000013150 26 1 -0.000000352 -0.000004203 -0.000013623 27 1 -0.000031574 0.000004348 0.000033186 28 1 0.000061482 -0.000042137 0.000039649 29 6 -0.000901174 -0.000307373 -0.000645987 30 6 0.000174082 -0.000225149 -0.000043588 31 1 -0.000003440 -0.000026494 0.000070130 32 1 0.000017464 -0.000086304 0.000109850 33 1 0.000001058 0.000060935 0.000021884 34 8 0.000523293 0.000493737 0.000444186 35 1 0.000024997 0.000002669 -0.000071085 36 1 0.000040067 0.000151594 -0.000044872 37 1 0.000008123 0.000025028 -0.000010704 38 1 -0.000036806 -0.000011295 0.000019358 39 1 0.000014546 0.000001812 0.000066426 40 1 0.000008884 0.000010950 0.000058604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901174 RMS 0.000180867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842714 RMS 0.000122647 Search for a local minimum. Step number 5 out of a maximum of 206 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 1 2 3 4 5 DE= -5.82D-05 DEPred=-5.80D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 7.7415D-01 1.2985D-01 Trust test= 1.00D+00 RLast= 4.33D-02 DXMaxT set to 4.60D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00435 0.00573 0.00679 0.00825 0.01216 Eigenvalues --- 0.01343 0.01397 0.01493 0.01530 0.01853 Eigenvalues --- 0.01940 0.01993 0.02048 0.02074 0.02089 Eigenvalues --- 0.02091 0.02111 0.02114 0.02117 0.02125 Eigenvalues --- 0.02126 0.02129 0.02135 0.02138 0.02142 Eigenvalues --- 0.02161 0.02164 0.02180 0.03926 0.05189 Eigenvalues --- 0.06497 0.07111 0.07118 0.07191 0.07565 Eigenvalues --- 0.10104 0.10233 0.10597 0.13460 0.15208 Eigenvalues --- 0.15869 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16132 Eigenvalues --- 0.16148 0.21994 0.22320 0.22633 0.22938 Eigenvalues --- 0.23430 0.23798 0.24373 0.24689 0.24779 Eigenvalues --- 0.24968 0.24988 0.24992 0.24994 0.24998 Eigenvalues --- 0.25349 0.25956 0.29791 0.31039 0.31708 Eigenvalues --- 0.33970 0.34110 0.34178 0.34252 0.34259 Eigenvalues --- 0.34305 0.34369 0.34387 0.34472 0.34736 Eigenvalues --- 0.34820 0.34889 0.34930 0.34945 0.35056 Eigenvalues --- 0.35169 0.35204 0.35292 0.35713 0.37355 Eigenvalues --- 0.40135 0.41453 0.41750 0.41799 0.41927 Eigenvalues --- 0.43847 0.45494 0.45593 0.45743 0.45941 Eigenvalues --- 0.46221 0.46477 0.46720 0.47059 0.49862 Eigenvalues --- 0.51146 0.51738 0.52274 0.88721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.40357523D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87283 0.02095 0.04267 0.06355 Iteration 1 RMS(Cart)= 0.01429060 RMS(Int)= 0.00003104 Iteration 2 RMS(Cart)= 0.00007478 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66536 0.00020 0.00056 -0.00035 0.00021 2.66557 R2 2.05934 0.00003 -0.00003 0.00015 0.00012 2.05947 R3 2.07216 -0.00002 -0.00013 0.00017 0.00004 2.07220 R4 2.07201 -0.00003 -0.00015 0.00016 0.00001 2.07203 R5 2.58422 0.00036 0.00033 0.00017 0.00050 2.58472 R6 2.62188 -0.00008 -0.00014 0.00001 -0.00013 2.62175 R7 2.65620 -0.00014 -0.00044 0.00044 0.00000 2.65620 R8 2.64702 -0.00003 -0.00017 0.00029 0.00012 2.64714 R9 2.05275 0.00001 -0.00006 0.00024 0.00018 2.05293 R10 2.62776 0.00001 0.00002 0.00022 0.00024 2.62800 R11 2.86761 -0.00001 -0.00011 0.00037 0.00026 2.86787 R12 2.63547 0.00000 -0.00023 0.00049 0.00026 2.63573 R13 2.05284 -0.00007 -0.00008 -0.00015 -0.00023 2.05261 R14 2.61879 -0.00007 -0.00008 0.00004 -0.00005 2.61874 R15 2.04999 0.00003 -0.00005 0.00022 0.00017 2.05017 R16 2.56138 0.00044 0.00027 0.00061 0.00087 2.56225 R17 1.83402 0.00032 0.00009 0.00064 0.00073 1.83475 R18 2.76324 -0.00018 0.00018 -0.00058 -0.00039 2.76285 R19 2.06566 0.00001 0.00000 0.00006 0.00006 2.06572 R20 2.06972 0.00008 0.00004 0.00017 0.00021 2.06994 R21 2.70191 -0.00002 0.00008 -0.00035 -0.00026 2.70165 R22 2.61899 -0.00010 -0.00054 0.00068 0.00014 2.61914 R23 2.63941 0.00007 -0.00030 0.00071 0.00041 2.63982 R24 2.63435 0.00003 -0.00018 0.00042 0.00025 2.63460 R25 2.62438 0.00006 -0.00007 0.00034 0.00028 2.62465 R26 2.04831 -0.00005 0.00003 -0.00009 -0.00007 2.04824 R27 2.64065 -0.00002 -0.00015 0.00027 0.00012 2.64077 R28 2.05456 0.00003 -0.00003 0.00017 0.00014 2.05470 R29 2.63543 -0.00005 -0.00012 0.00019 0.00007 2.63550 R30 2.84866 -0.00005 -0.00001 -0.00018 -0.00019 2.84847 R31 2.62902 0.00003 -0.00011 0.00033 0.00022 2.62924 R32 2.05433 0.00002 -0.00002 0.00015 0.00013 2.05446 R33 2.05328 -0.00001 -0.00003 0.00007 0.00004 2.05332 R34 2.07085 -0.00002 -0.00005 0.00001 -0.00003 2.07082 R35 2.06686 0.00002 0.00000 0.00006 0.00006 2.06692 R36 2.06617 0.00001 0.00002 0.00000 0.00003 2.06620 R37 2.86886 -0.00034 -0.00050 -0.00023 -0.00073 2.86813 R38 2.29582 0.00084 0.00012 0.00109 0.00121 2.29703 R39 2.06983 -0.00006 0.00000 -0.00017 -0.00016 2.06966 R40 2.06620 0.00003 0.00001 -0.00001 0.00001 2.06621 R41 2.05783 0.00006 0.00002 0.00017 0.00019 2.05802 A1 1.85648 -0.00002 -0.00020 0.00022 0.00002 1.85650 A2 1.93733 -0.00008 -0.00053 0.00029 -0.00023 1.93710 A3 1.93811 -0.00006 -0.00049 0.00028 -0.00021 1.93790 A4 1.91155 0.00006 0.00038 -0.00014 0.00024 1.91179 A5 1.91141 0.00005 0.00036 -0.00010 0.00026 1.91168 A6 1.90823 0.00005 0.00047 -0.00054 -0.00007 1.90816 A7 2.04838 -0.00024 -0.00058 -0.00090 -0.00148 2.04690 A8 2.19820 0.00005 0.00007 -0.00023 -0.00016 2.19804 A9 1.98598 -0.00012 -0.00011 -0.00010 -0.00021 1.98577 A10 2.09895 0.00007 0.00004 0.00033 0.00037 2.09932 A11 2.09613 -0.00005 -0.00007 -0.00013 -0.00020 2.09594 A12 2.10227 0.00003 0.00006 -0.00007 -0.00001 2.10226 A13 2.08477 0.00002 0.00000 0.00020 0.00021 2.08498 A14 2.08353 0.00003 0.00001 0.00006 0.00007 2.08360 A15 2.08554 -0.00016 -0.00005 -0.00070 -0.00075 2.08478 A16 2.11373 0.00013 0.00005 0.00062 0.00067 2.11440 A17 2.10484 -0.00005 -0.00001 -0.00014 -0.00015 2.10469 A18 2.08827 0.00006 -0.00002 0.00043 0.00042 2.08868 A19 2.09008 -0.00001 0.00002 -0.00029 -0.00027 2.08981 A20 2.09683 0.00001 -0.00010 0.00024 0.00013 2.09697 A21 2.12146 0.00000 0.00001 -0.00004 -0.00003 2.12143 A22 2.06490 0.00000 0.00009 -0.00020 -0.00011 2.06479 A23 2.08606 0.00000 0.00012 -0.00035 -0.00023 2.08583 A24 2.09522 -0.00002 -0.00003 0.00011 0.00008 2.09529 A25 2.10189 0.00002 -0.00009 0.00023 0.00014 2.10204 A26 1.87605 -0.00013 -0.00029 -0.00064 -0.00093 1.87512 A27 1.99356 -0.00007 0.00027 -0.00011 0.00016 1.99372 A28 1.90723 0.00012 0.00038 0.00096 0.00134 1.90857 A29 1.91522 -0.00001 -0.00006 -0.00072 -0.00078 1.91444 A30 1.86523 0.00001 -0.00027 0.00085 0.00058 1.86581 A31 1.92086 -0.00005 -0.00040 -0.00093 -0.00133 1.91953 A32 1.85611 0.00001 0.00007 0.00003 0.00010 1.85622 A33 2.07153 0.00017 0.00015 0.00056 0.00072 2.07224 A34 2.12314 -0.00067 0.00003 -0.00220 -0.00217 2.12098 A35 2.08551 0.00050 -0.00009 0.00142 0.00133 2.08684 A36 2.11146 0.00030 -0.00006 0.00112 0.00106 2.11252 A37 2.09311 -0.00021 -0.00006 -0.00069 -0.00075 2.09236 A38 2.07849 -0.00009 0.00012 -0.00044 -0.00032 2.07817 A39 2.09389 -0.00001 -0.00002 -0.00001 -0.00003 2.09386 A40 2.08425 0.00007 -0.00012 0.00065 0.00053 2.08478 A41 2.10493 -0.00006 0.00014 -0.00064 -0.00050 2.10442 A42 2.12079 0.00008 -0.00004 0.00039 0.00034 2.12113 A43 2.07983 -0.00006 0.00005 -0.00037 -0.00032 2.07951 A44 2.08256 -0.00002 0.00000 -0.00003 -0.00003 2.08253 A45 2.05818 -0.00008 0.00003 -0.00039 -0.00037 2.05781 A46 2.11012 0.00003 0.00006 0.00001 0.00007 2.11019 A47 2.11462 0.00005 -0.00008 0.00037 0.00029 2.11491 A48 2.11385 0.00005 0.00000 0.00020 0.00020 2.11405 A49 2.08635 0.00000 -0.00009 0.00020 0.00012 2.08647 A50 2.08293 -0.00004 0.00009 -0.00040 -0.00031 2.08261 A51 2.10099 0.00005 -0.00008 0.00026 0.00019 2.10117 A52 2.08976 0.00001 -0.00017 0.00042 0.00026 2.09002 A53 2.09240 -0.00006 0.00025 -0.00070 -0.00045 2.09195 A54 1.93646 0.00001 -0.00007 0.00024 0.00017 1.93663 A55 1.94137 -0.00001 0.00007 -0.00028 -0.00021 1.94116 A56 1.94301 -0.00002 -0.00001 -0.00017 -0.00018 1.94282 A57 1.87470 0.00001 0.00008 0.00006 0.00014 1.87484 A58 1.87794 0.00001 0.00000 0.00013 0.00013 1.87807 A59 1.88754 0.00000 -0.00006 0.00004 -0.00003 1.88751 A60 2.03117 -0.00044 0.00017 -0.00174 -0.00156 2.02960 A61 2.13379 0.00024 -0.00025 0.00070 0.00047 2.13426 A62 2.11794 0.00021 0.00005 0.00101 0.00107 2.11900 A63 1.93328 -0.00001 -0.00021 0.00049 0.00028 1.93356 A64 1.95516 -0.00021 -0.00017 -0.00121 -0.00138 1.95378 A65 1.86886 0.00004 0.00031 -0.00030 0.00002 1.86887 A66 1.88730 0.00008 0.00010 0.00013 0.00022 1.88752 A67 1.90159 0.00004 -0.00005 0.00061 0.00056 1.90215 A68 1.91723 0.00007 0.00003 0.00032 0.00035 1.91758 D1 3.13796 0.00000 0.00028 -0.00132 -0.00104 3.13692 D2 -1.06709 0.00001 0.00033 -0.00119 -0.00086 -1.06795 D3 1.05957 -0.00002 0.00024 -0.00149 -0.00125 1.05831 D4 0.00599 0.00001 -0.00016 0.00034 0.00018 0.00618 D5 3.13736 0.00001 -0.00012 0.00061 0.00048 3.13784 D6 3.13669 0.00000 -0.00010 -0.00009 -0.00018 3.13651 D7 -0.00027 0.00001 0.00013 0.00032 0.00045 0.00018 D8 0.00594 -0.00001 -0.00013 -0.00037 -0.00050 0.00543 D9 -3.13103 0.00001 0.00009 0.00004 0.00013 -3.13090 D10 -3.13248 0.00001 0.00024 -0.00015 0.00009 -3.13238 D11 0.00280 -0.00001 0.00014 -0.00076 -0.00061 0.00218 D12 -0.00047 0.00001 0.00027 0.00010 0.00037 -0.00009 D13 3.13481 -0.00001 0.00017 -0.00051 -0.00033 3.13447 D14 -0.00770 0.00000 -0.00009 0.00058 0.00049 -0.00721 D15 3.10450 0.00000 -0.00002 -0.00024 -0.00026 3.10424 D16 3.12931 -0.00001 -0.00031 0.00017 -0.00014 3.12918 D17 -0.04167 -0.00001 -0.00025 -0.00065 -0.00089 -0.04257 D18 0.00406 0.00000 0.00016 -0.00052 -0.00036 0.00370 D19 -3.13910 0.00001 0.00011 -0.00031 -0.00021 -3.13930 D20 -3.10765 0.00000 0.00010 0.00034 0.00044 -3.10721 D21 0.03238 0.00001 0.00005 0.00054 0.00059 0.03297 D22 2.50007 0.00000 -0.00268 0.01340 0.01072 2.51079 D23 -1.69511 0.00005 -0.00257 0.01509 0.01252 -1.68259 D24 0.33378 0.00012 -0.00230 0.01528 0.01298 0.34675 D25 -0.67144 0.00000 -0.00261 0.01255 0.00994 -0.66150 D26 1.41657 0.00005 -0.00251 0.01425 0.01174 1.42831 D27 -2.83773 0.00012 -0.00224 0.01444 0.01220 -2.82553 D28 0.00138 0.00000 -0.00002 0.00025 0.00024 0.00162 D29 -3.13865 0.00000 -0.00021 0.00008 -0.00013 -3.13878 D30 -3.13865 0.00000 0.00004 0.00005 0.00008 -3.13856 D31 0.00451 -0.00001 -0.00016 -0.00012 -0.00028 0.00423 D32 -0.00319 -0.00001 -0.00020 -0.00004 -0.00024 -0.00343 D33 -3.13844 0.00001 -0.00010 0.00057 0.00047 -3.13797 D34 3.13689 0.00000 -0.00001 0.00012 0.00011 3.13701 D35 0.00165 0.00001 0.00009 0.00073 0.00082 0.00247 D36 0.00965 0.00000 -0.00012 0.00023 0.00010 0.00975 D37 -3.13832 -0.00002 -0.00023 -0.00038 -0.00061 -3.13893 D38 1.75644 0.00012 0.00057 0.00531 0.00588 1.76232 D39 -1.30148 0.00012 -0.00089 0.00830 0.00741 -1.29407 D40 -0.35502 0.00000 0.00011 0.00357 0.00368 -0.35134 D41 2.87025 0.00000 -0.00134 0.00656 0.00521 2.87546 D42 -2.36348 0.00002 0.00038 0.00354 0.00392 -2.35956 D43 0.86179 0.00002 -0.00108 0.00653 0.00545 0.86724 D44 -2.20846 0.00010 0.00095 0.00134 0.00229 -2.20618 D45 0.91629 0.00006 0.00068 0.00067 0.00135 0.91764 D46 0.85130 0.00004 0.00237 -0.00176 0.00061 0.85191 D47 -2.30714 0.00000 0.00211 -0.00243 -0.00032 -2.30746 D48 -0.09988 0.00001 0.00105 -0.00333 -0.00228 -0.10215 D49 3.06727 -0.00002 0.00110 -0.00208 -0.00098 3.06628 D50 3.12605 0.00002 -0.00042 -0.00028 -0.00070 3.12534 D51 0.01000 0.00000 -0.00038 0.00097 0.00059 0.01059 D52 3.11588 -0.00002 -0.00040 0.00009 -0.00031 3.11557 D53 -0.04153 -0.00003 -0.00060 -0.00015 -0.00075 -0.04228 D54 -0.00901 0.00002 -0.00013 0.00075 0.00062 -0.00838 D55 3.11677 0.00002 -0.00034 0.00052 0.00018 3.11695 D56 -3.10491 0.00001 0.00042 -0.00012 0.00030 -3.10461 D57 0.04520 0.00004 0.00030 0.00099 0.00129 0.04649 D58 0.02016 -0.00002 0.00016 -0.00077 -0.00061 0.01955 D59 -3.11292 0.00000 0.00004 0.00035 0.00038 -3.11254 D60 -0.00372 0.00000 0.00011 -0.00051 -0.00041 -0.00413 D61 -3.14126 0.00001 0.00012 0.00016 0.00027 -3.14098 D62 -3.12931 0.00000 0.00032 -0.00029 0.00003 -3.12928 D63 0.01635 0.00001 0.00033 0.00038 0.00071 0.01705 D64 0.00526 -0.00001 -0.00010 0.00027 0.00016 0.00542 D65 3.12237 0.00000 0.00002 -0.00021 -0.00019 3.12218 D66 -3.14040 -0.00002 -0.00011 -0.00041 -0.00052 -3.14092 D67 -0.02329 -0.00002 0.00001 -0.00088 -0.00087 -0.02416 D68 0.00603 0.00000 0.00013 -0.00027 -0.00014 0.00588 D69 3.13604 0.00001 0.00023 0.00004 0.00027 3.13632 D70 -3.11102 0.00000 0.00000 0.00021 0.00021 -3.11081 D71 0.01900 0.00001 0.00011 0.00052 0.00063 0.01962 D72 -1.48984 0.00001 -0.00051 0.00334 0.00283 -1.48701 D73 0.59594 0.00003 -0.00041 0.00339 0.00298 0.59893 D74 2.70239 0.00001 -0.00045 0.00313 0.00268 2.70507 D75 1.62648 0.00001 -0.00038 0.00284 0.00246 1.62894 D76 -2.57092 0.00003 -0.00028 0.00289 0.00261 -2.56831 D77 -0.46448 0.00001 -0.00032 0.00263 0.00231 -0.46217 D78 -0.01890 0.00001 -0.00016 0.00053 0.00037 -0.01853 D79 3.11416 -0.00001 -0.00004 -0.00058 -0.00062 3.11354 D80 3.13424 0.00000 -0.00026 0.00021 -0.00005 3.13420 D81 -0.01588 -0.00002 -0.00014 -0.00090 -0.00104 -0.01691 D82 -1.14143 0.00003 -0.00120 0.00507 0.00388 -1.13756 D83 0.96743 -0.00002 -0.00134 0.00475 0.00341 0.97084 D84 3.07042 -0.00003 -0.00121 0.00424 0.00303 3.07345 D85 1.97486 0.00006 -0.00124 0.00383 0.00259 1.97745 D86 -2.19946 0.00001 -0.00139 0.00351 0.00212 -2.19734 D87 -0.09647 -0.00001 -0.00125 0.00299 0.00174 -0.09473 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.069580 0.001800 NO RMS Displacement 0.014280 0.001200 NO Predicted change in Energy=-7.803702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033080 -0.049436 -0.017985 2 8 0 0.020414 -0.021421 1.392241 3 6 0 1.230385 -0.003325 2.029775 4 6 0 2.474434 -0.003053 1.415654 5 6 0 3.640545 0.022877 2.191391 6 6 0 3.537118 0.056961 3.577799 7 6 0 2.287046 0.060975 4.196414 8 6 0 1.131910 0.028960 3.431551 9 8 0 -0.086383 0.036902 4.026631 10 1 0 -0.754279 0.008136 3.322534 11 1 0 2.188235 0.089958 5.276419 12 1 0 4.438243 0.079325 4.183844 13 6 0 4.993768 -0.026522 1.506194 14 7 0 6.024778 0.781910 2.155046 15 6 0 6.984451 0.130206 2.990638 16 6 0 7.200524 0.552829 4.304458 17 6 0 8.116069 -0.115924 5.106709 18 6 0 8.834333 -1.217500 4.633993 19 6 0 8.610160 -1.627799 3.320051 20 6 0 7.705578 -0.958304 2.501928 21 1 0 7.566133 -1.279423 1.473302 22 1 0 9.158200 -2.478761 2.923242 23 6 0 9.842709 -1.917522 5.508770 24 1 0 10.818337 -1.421254 5.456745 25 1 0 9.528602 -1.913234 6.556455 26 1 0 9.983441 -2.956834 5.199712 27 1 0 8.273331 0.224026 6.127455 28 1 0 6.660143 1.412608 4.683366 29 6 0 6.029469 2.164475 2.057832 30 6 0 4.993073 2.776836 1.133466 31 1 0 5.181461 2.489268 0.093602 32 1 0 3.977980 2.465367 1.394375 33 1 0 5.083132 3.858395 1.223841 34 8 0 6.833577 2.854477 2.653509 35 1 0 5.357470 -1.057329 1.496459 36 1 0 4.887807 0.273051 0.457933 37 1 0 2.553630 -0.017949 0.332284 38 1 0 -1.009722 -0.065274 -0.334256 39 1 0 0.525971 0.841948 -0.424111 40 1 0 0.542395 -0.946669 -0.389218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410561 0.000000 3 C 2.372548 1.367774 0.000000 4 C 2.831551 2.454200 1.387372 0.000000 5 C 4.230884 3.707553 2.415715 1.400805 0.000000 6 C 5.021879 4.141258 2.778675 2.409931 1.390679 7 C 4.780556 3.606632 2.411430 2.787802 2.419407 8 C 3.621170 2.323090 1.405602 2.422237 2.798444 9 O 4.047301 2.637199 2.392265 3.657400 4.154311 10 H 3.432538 2.080158 2.368596 3.749787 4.538082 11 H 5.717940 4.449572 3.386278 3.872475 3.410440 12 H 6.089122 5.226893 3.864868 3.395027 2.146947 13 C 5.189613 4.974662 3.799702 2.521071 1.517613 14 N 6.427570 6.105702 4.859886 3.710501 2.502403 15 C 7.576651 7.146725 5.835269 4.778974 3.439771 16 C 8.391573 7.769475 6.412960 5.566877 4.173650 17 C 9.570874 8.907628 7.542735 6.742750 5.343095 18 C 10.023339 9.467033 8.128726 7.230553 5.871990 19 C 9.338095 8.948778 7.665821 6.626738 5.356834 20 C 8.126699 7.821183 6.562244 5.427464 4.193285 21 H 7.777127 7.650295 6.486894 5.249557 4.197842 22 H 9.890412 9.585489 8.353222 7.285237 6.102320 23 C 11.413308 10.817508 9.483654 8.643510 7.296368 24 H 12.172771 11.622171 10.280247 9.378829 8.016780 25 H 11.698801 10.984248 9.643599 8.935206 7.580997 26 H 11.605474 11.062341 9.766664 8.912301 7.626336 27 H 10.283140 9.518043 8.151427 7.475282 6.082415 28 H 8.255801 7.548109 6.207148 5.495653 4.154427 29 C 6.720648 6.428833 5.266057 4.212939 3.211112 30 C 5.823675 5.711790 4.763453 3.761776 3.245432 31 H 5.741368 5.884423 5.056955 3.909922 3.585837 32 H 4.886843 4.674018 3.747993 2.890364 2.591304 33 H 6.505098 6.380630 5.514170 4.663999 4.210512 34 O 7.862337 7.502051 6.320746 5.357228 4.292664 35 H 5.626591 5.437659 4.292806 3.070819 2.144203 36 H 4.888648 4.964993 3.990465 2.611099 2.150145 37 H 2.544966 2.746033 2.152363 1.086363 2.153910 38 H 1.089823 2.010944 3.257385 3.899410 5.292604 39 H 1.096561 2.073675 2.689283 2.809852 4.148771 40 H 1.096469 2.074160 2.686029 2.807267 4.147058 6 7 8 9 10 6 C 0.000000 7 C 1.394770 0.000000 8 C 2.409813 1.385778 0.000000 9 O 3.651249 2.379616 1.355884 0.000000 10 H 4.299260 3.164825 1.889452 0.970909 0.000000 11 H 2.169305 1.084903 2.126754 2.595896 3.533094 12 H 1.086194 2.151312 3.391212 4.527555 5.263954 13 C 2.533840 3.817236 4.315557 5.671381 6.028295 14 N 2.956050 4.319442 5.112393 6.434607 6.922238 15 C 3.497746 4.850186 5.870000 7.146935 7.746806 16 C 3.767553 4.939216 6.153412 7.310430 8.033664 17 C 4.830553 5.902325 7.183706 8.274669 9.048854 18 C 5.549799 6.685278 7.894735 9.028930 9.755182 19 C 5.351691 6.603161 7.660386 8.882587 9.506262 20 C 4.423157 5.768076 6.712079 8.001863 8.554332 21 H 4.737910 6.089398 6.851703 8.173935 8.620135 22 H 6.201201 7.435320 8.424273 9.644083 10.227479 23 C 6.883873 7.919897 9.164151 10.227580 10.990175 24 H 7.663662 8.750336 10.001570 11.094340 11.854260 25 H 6.975094 7.868127 9.167420 10.131682 10.949317 26 H 7.298537 8.327562 9.507417 10.570712 11.296614 27 H 5.381484 6.292147 7.635827 8.621677 9.455789 28 H 3.579573 4.603044 5.834628 6.916610 7.667990 29 C 3.600518 4.796247 5.516667 6.768042 7.229697 30 C 3.936024 4.907152 5.266934 6.455890 6.744611 31 H 4.556271 5.577394 5.796023 7.016623 7.198266 32 H 3.280567 4.061008 4.264537 5.417127 5.670102 33 H 4.730981 5.574468 5.928803 7.013082 7.300985 34 O 4.421204 5.554741 6.410764 7.596712 8.131716 35 H 2.981157 4.238852 4.772836 6.102020 6.467090 36 H 3.406555 4.559076 4.796744 6.126495 6.333187 37 H 3.392083 3.874119 3.410123 4.541021 4.459208 38 H 5.999406 5.604605 4.333217 4.458736 3.666436 39 H 5.069368 5.006052 3.986758 4.564228 4.046187 40 H 5.070785 5.008710 3.987186 4.567548 4.046000 11 12 13 14 15 11 H 0.000000 12 H 2.501273 0.000000 13 C 4.700977 2.736718 0.000000 14 N 4.994080 2.669596 1.462037 0.000000 15 C 5.313201 2.812385 2.488163 1.429652 0.000000 16 C 5.126597 2.805165 3.610499 2.460657 1.396933 17 C 5.933836 3.796868 4.766599 3.727187 2.412239 18 C 6.803879 4.605431 5.094260 4.246930 2.817621 19 C 6.929588 4.589695 4.351144 3.721308 2.417028 20 C 6.264002 3.818507 3.035394 2.444128 1.394172 21 H 6.727607 4.356252 2.861451 2.662638 2.151212 22 H 7.792058 5.514610 5.036268 4.586985 3.396533 23 C 7.916750 5.911944 6.565723 5.754216 4.324792 24 H 8.763273 6.676647 7.174799 6.223613 4.815329 25 H 7.715715 5.959138 7.044823 6.238027 4.833570 26 H 8.369831 6.403083 6.864812 6.238526 4.837744 27 H 6.145782 4.301914 5.672245 4.598615 3.392585 28 H 4.700966 2.638940 3.865530 2.682139 2.148269 29 C 5.423836 3.376356 2.485448 1.385987 2.433181 30 C 5.678951 4.109648 2.828028 2.467341 3.797278 31 H 6.448076 4.805235 2.891340 2.806386 4.148344 32 H 4.890400 3.699483 2.693295 2.757178 4.127941 33 H 6.245393 4.843436 3.896190 3.349418 4.542684 34 O 6.008445 3.972532 3.605743 2.279946 2.749194 35 H 5.064427 3.059248 1.093132 2.064422 2.507963 36 H 5.526212 3.757932 1.095364 2.105191 3.291035 37 H 4.958793 4.289026 2.707843 4.001388 5.169233 38 H 6.459931 7.079157 6.279384 7.509897 8.660251 39 H 5.985370 6.092677 4.943838 6.073923 7.340235 40 H 5.990227 6.094521 4.924833 6.286318 7.354126 16 17 18 19 20 16 C 0.000000 17 C 1.388906 0.000000 18 C 2.431458 1.397438 0.000000 19 C 2.776918 2.392079 1.394648 0.000000 20 C 2.405768 2.768211 2.426307 1.391336 0.000000 21 H 3.392088 3.854583 3.406190 2.149846 1.086570 22 H 3.864039 3.381799 2.149963 1.087171 2.144622 23 C 3.812367 2.527587 1.507346 2.528559 3.811630 24 H 4.279409 3.021368 2.157478 3.079638 4.316774 25 H 4.070983 2.706905 2.159147 3.376288 4.546921 26 H 4.567696 3.400955 2.160040 2.680552 4.057193 27 H 2.140641 1.087299 2.150151 3.379975 3.855475 28 H 1.083883 2.152986 3.412770 3.860734 3.387156 29 C 3.002683 4.341632 5.093291 4.757574 3.571878 30 C 4.458053 5.823043 6.554668 6.104530 4.814732 31 H 5.055464 6.366333 6.906428 6.254294 4.904789 32 H 4.744594 6.129296 6.902376 6.474514 5.181041 33 H 4.990022 6.330134 7.173936 6.850719 5.631281 34 O 2.856198 4.060327 4.950387 4.867373 3.914162 35 H 3.724824 4.640045 4.685973 3.772388 2.556244 36 H 4.496964 5.673103 5.936015 5.065655 3.692423 37 H 6.139835 7.331130 7.706546 6.942616 5.668703 38 H 9.450284 10.624817 11.086773 10.408534 9.208578 39 H 8.184902 9.440185 9.942566 9.245134 7.959232 40 H 8.283101 9.394461 9.698568 8.905697 7.724639 21 22 23 24 25 21 H 0.000000 22 H 2.464836 0.000000 23 C 4.677069 2.732856 0.000000 24 H 5.144392 3.208274 1.095829 0.000000 25 H 5.485567 3.695573 1.093766 1.764886 0.000000 26 H 4.747970 2.468176 1.093385 1.766671 1.771082 27 H 4.941824 4.284277 2.726160 3.103845 2.515477 28 H 4.286299 4.947836 4.679720 5.091116 4.774698 29 C 3.816208 5.665469 6.566009 6.880648 7.007799 30 C 4.815533 6.940669 8.043585 8.381432 8.483901 31 H 4.668325 6.964383 8.394705 8.708034 8.946962 32 H 5.186957 7.322330 8.398393 8.854330 8.753777 33 H 5.711804 7.723581 8.624118 8.870443 9.028326 34 O 4.361038 5.824093 6.322924 6.482154 6.725118 35 H 2.219922 4.301363 6.079140 6.755544 6.613204 36 H 3.258002 5.646811 7.406795 7.939142 7.969240 37 H 5.293244 7.509261 9.139752 9.825210 9.538482 38 H 8.847978 10.946363 12.463830 13.239236 12.726081 39 H 7.593700 9.836018 11.384874 12.068113 11.720354 40 H 7.274105 9.356911 11.055526 11.831970 11.398620 26 27 28 29 30 26 H 0.000000 27 H 3.728680 0.000000 28 H 5.513886 2.469918 0.000000 29 C 7.192573 5.036079 2.802942 0.000000 30 C 8.620505 6.497450 4.152352 1.517747 0.000000 31 H 8.876452 7.148312 4.940813 2.163979 1.095218 32 H 8.941276 6.773160 4.372615 2.176998 1.093390 33 H 9.288053 6.887049 4.520747 2.111980 1.089059 34 O 7.083511 4.589168 2.495873 1.215534 2.388307 35 H 6.222685 5.620519 4.237207 3.338675 3.868511 36 H 7.673468 6.603609 4.721657 2.727738 2.595451 37 H 9.355800 8.146014 6.151574 4.452185 3.795207 38 H 12.642609 11.314261 9.283723 7.761707 6.801864 39 H 11.640527 10.164961 8.002502 6.180422 5.111246 40 H 11.153934 10.178650 8.290002 6.765741 5.999299 31 32 33 34 35 31 H 0.000000 32 H 1.772272 0.000000 33 H 1.778094 1.786329 0.000000 34 O 3.068548 3.145037 2.473027 0.000000 35 H 3.818029 3.784548 4.930916 4.338189 0.000000 36 H 2.265080 2.551658 3.671438 3.907727 1.751865 37 H 3.639863 3.053468 4.713735 5.653040 3.208915 38 H 6.711148 5.854014 7.412538 8.886452 6.699017 39 H 4.965408 4.225961 5.708101 7.301226 5.535272 40 H 5.793075 5.160081 6.805064 7.955241 5.172328 36 37 38 39 40 36 H 0.000000 37 H 2.355600 0.000000 38 H 5.960108 3.625465 0.000000 39 H 4.486342 2.328724 1.785912 0.000000 40 H 4.592166 2.329839 1.785762 1.789033 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.243942 0.605110 1.472540 2 8 0 4.869107 -0.378173 0.533213 3 6 0 3.537086 -0.494452 0.245107 4 6 0 2.516550 0.272692 0.788060 5 6 0 1.189035 0.051996 0.399149 6 6 0 0.908168 -0.934699 -0.539751 7 6 0 1.933618 -1.703830 -1.089542 8 6 0 3.247071 -1.491879 -0.701861 9 8 0 4.248980 -2.233294 -1.235624 10 1 0 5.079801 -1.932099 -0.833527 11 1 0 1.732499 -2.475742 -1.824877 12 1 0 -0.119289 -1.108385 -0.846316 13 6 0 0.079125 0.866128 1.038241 14 7 0 -1.012288 1.210865 0.128556 15 6 0 -2.221014 0.449540 0.185734 16 6 0 -2.751847 -0.146365 -0.960798 17 6 0 -3.910711 -0.907024 -0.874245 18 6 0 -4.568388 -1.100931 0.343415 19 6 0 -4.028641 -0.499045 1.479834 20 6 0 -2.875814 0.276262 1.404310 21 1 0 -2.487752 0.757137 2.298067 22 1 0 -4.521435 -0.628264 2.440250 23 6 0 -5.838966 -1.908582 0.417037 24 1 0 -6.712449 -1.286658 0.191030 25 1 0 -5.827449 -2.731268 -0.303644 26 1 0 -5.983607 -2.331866 1.414735 27 1 0 -4.311915 -1.365246 -1.774959 28 1 0 -2.260628 0.003337 -1.915311 29 6 0 -0.863061 2.185030 -0.845966 30 6 0 0.439977 2.962974 -0.824759 31 1 0 0.520582 3.561302 0.089030 32 1 0 1.310476 2.303498 -0.877897 33 1 0 0.428098 3.630319 -1.685316 34 8 0 -1.733575 2.429360 -1.658388 35 1 0 -0.360728 0.296082 1.860745 36 1 0 0.497531 1.775732 1.482514 37 1 0 2.738657 1.050960 1.512734 38 1 0 6.327502 0.540108 1.569427 39 1 0 4.966360 1.607128 1.124184 40 1 0 4.776887 0.417186 2.446597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5788074 0.1503573 0.1377641 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.1409300063 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.62D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000869 0.000244 -0.000105 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.278068873 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000038884 -0.000010943 -0.000318434 2 8 -0.000150899 -0.000008799 0.000070867 3 6 0.000264276 -0.000011405 0.000146093 4 6 0.000016465 -0.000060015 -0.000027889 5 6 -0.000024487 -0.000161091 0.000292418 6 6 -0.000031535 0.000062241 -0.000159308 7 6 -0.000079399 -0.000005622 -0.000044422 8 6 0.000216347 0.000017099 -0.000078012 9 8 -0.000083849 -0.000042293 -0.000019244 10 1 0.000009085 0.000020087 0.000036674 11 1 0.000002990 -0.000006049 -0.000037226 12 1 0.000021622 0.000020053 -0.000020204 13 6 -0.000087008 0.000089170 -0.000076992 14 7 0.000118309 -0.000049182 0.000162984 15 6 0.000031381 0.000037784 0.000113295 16 6 0.000012366 -0.000101185 -0.000110412 17 6 -0.000024321 -0.000021820 -0.000085368 18 6 -0.000010834 0.000054388 -0.000057242 19 6 -0.000064060 0.000050424 0.000033138 20 6 0.000024093 0.000011474 0.000064836 21 1 -0.000011031 0.000024983 0.000013273 22 1 -0.000008878 0.000013150 0.000012909 23 6 -0.000000006 0.000019831 -0.000000032 24 1 -0.000026037 0.000010521 0.000009992 25 1 -0.000002274 -0.000021945 0.000004031 26 1 0.000012140 0.000002558 0.000000701 27 1 -0.000012276 -0.000000288 -0.000015366 28 1 0.000020524 0.000029445 -0.000008612 29 6 0.000049635 0.000018115 -0.000245619 30 6 0.000125883 0.000141223 0.000111048 31 1 0.000011347 0.000012778 0.000039084 32 1 0.000018682 0.000084820 0.000004725 33 1 -0.000028847 0.000002860 -0.000021303 34 8 -0.000241009 -0.000196312 0.000022812 35 1 -0.000024175 0.000004023 0.000028703 36 1 -0.000008815 -0.000028734 -0.000032171 37 1 0.000056663 0.000012707 0.000086276 38 1 0.000009278 -0.000005941 0.000018642 39 1 -0.000026645 -0.000012449 0.000046783 40 1 -0.000035811 0.000004339 0.000038574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318434 RMS 0.000082594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615931 RMS 0.000091931 Search for a local minimum. Step number 6 out of a maximum of 206 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 1 2 3 4 5 6 DE= -7.20D-06 DEPred=-7.80D-06 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 7.7415D-01 1.0191D-01 Trust test= 9.22D-01 RLast= 3.40D-02 DXMaxT set to 4.60D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00191 0.00570 0.00677 0.00899 0.01219 Eigenvalues --- 0.01348 0.01395 0.01493 0.01536 0.01839 Eigenvalues --- 0.01947 0.01996 0.02048 0.02075 0.02084 Eigenvalues --- 0.02092 0.02108 0.02114 0.02122 0.02122 Eigenvalues --- 0.02125 0.02129 0.02133 0.02142 0.02148 Eigenvalues --- 0.02161 0.02165 0.02181 0.04233 0.05435 Eigenvalues --- 0.06510 0.07113 0.07133 0.07191 0.07571 Eigenvalues --- 0.10101 0.10252 0.10597 0.13460 0.15188 Eigenvalues --- 0.15881 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16111 0.16161 Eigenvalues --- 0.16298 0.21987 0.22331 0.22690 0.22807 Eigenvalues --- 0.23252 0.23793 0.24158 0.24527 0.24764 Eigenvalues --- 0.24967 0.24987 0.24992 0.24998 0.25181 Eigenvalues --- 0.25424 0.29453 0.30675 0.31702 0.33618 Eigenvalues --- 0.34087 0.34155 0.34214 0.34242 0.34262 Eigenvalues --- 0.34368 0.34385 0.34400 0.34532 0.34805 Eigenvalues --- 0.34887 0.34930 0.34941 0.35051 0.35164 Eigenvalues --- 0.35209 0.35263 0.35727 0.36366 0.38517 Eigenvalues --- 0.40542 0.41596 0.41797 0.41873 0.43004 Eigenvalues --- 0.44461 0.45593 0.45700 0.45957 0.45974 Eigenvalues --- 0.46251 0.46523 0.46667 0.48831 0.51376 Eigenvalues --- 0.51732 0.51948 0.55272 0.94628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.85507029D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98426 0.25502 -0.12423 -0.08209 -0.03296 Iteration 1 RMS(Cart)= 0.02570864 RMS(Int)= 0.00009243 Iteration 2 RMS(Cart)= 0.00022795 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66557 0.00020 -0.00028 0.00013 -0.00015 2.66542 R2 2.05947 -0.00001 0.00004 0.00010 0.00014 2.05960 R3 2.07220 -0.00004 0.00009 0.00001 0.00010 2.07230 R4 2.07203 -0.00004 0.00011 -0.00001 0.00010 2.07212 R5 2.58472 0.00028 -0.00019 0.00068 0.00049 2.58521 R6 2.62175 -0.00004 0.00011 -0.00027 -0.00016 2.62159 R7 2.65620 -0.00008 0.00038 -0.00009 0.00029 2.65649 R8 2.64714 -0.00008 0.00021 -0.00008 0.00013 2.64727 R9 2.05293 -0.00008 0.00014 -0.00008 0.00006 2.05299 R10 2.62800 -0.00022 0.00018 -0.00041 -0.00023 2.62777 R11 2.86787 -0.00008 0.00023 0.00010 0.00033 2.86820 R12 2.63573 -0.00007 0.00027 0.00010 0.00037 2.63610 R13 2.05261 0.00001 0.00000 -0.00016 -0.00017 2.05244 R14 2.61874 -0.00013 0.00014 -0.00039 -0.00025 2.61849 R15 2.05017 -0.00004 0.00009 0.00004 0.00013 2.05030 R16 2.56225 0.00008 0.00003 0.00063 0.00065 2.56290 R17 1.83475 -0.00004 0.00011 0.00043 0.00054 1.83529 R18 2.76285 0.00005 0.00001 -0.00042 -0.00041 2.76244 R19 2.06572 -0.00001 0.00004 -0.00001 0.00003 2.06575 R20 2.06994 0.00002 -0.00002 0.00024 0.00022 2.07016 R21 2.70165 -0.00010 -0.00021 -0.00043 -0.00064 2.70101 R22 2.61914 0.00006 0.00042 0.00040 0.00082 2.61995 R23 2.63982 -0.00020 0.00029 0.00001 0.00030 2.64012 R24 2.63460 -0.00009 0.00021 -0.00001 0.00020 2.63480 R25 2.62465 -0.00010 0.00016 -0.00004 0.00012 2.62478 R26 2.04824 0.00001 0.00006 -0.00011 -0.00005 2.04819 R27 2.64077 -0.00008 0.00020 -0.00010 0.00010 2.64088 R28 2.05470 -0.00002 0.00007 0.00004 0.00011 2.05481 R29 2.63550 -0.00009 0.00022 -0.00021 0.00001 2.63551 R30 2.84847 -0.00001 -0.00003 -0.00016 -0.00020 2.84827 R31 2.62924 -0.00009 0.00017 -0.00003 0.00015 2.62939 R32 2.05446 -0.00002 0.00006 0.00004 0.00010 2.05455 R33 2.05332 -0.00002 0.00006 -0.00003 0.00003 2.05335 R34 2.07082 -0.00002 0.00002 -0.00006 -0.00004 2.07078 R35 2.06692 0.00000 0.00000 0.00006 0.00006 2.06698 R36 2.06620 0.00000 -0.00001 0.00002 0.00001 2.06620 R37 2.86813 -0.00007 0.00038 -0.00072 -0.00034 2.86778 R38 2.29703 -0.00026 0.00029 0.00043 0.00073 2.29775 R39 2.06966 -0.00004 -0.00002 -0.00024 -0.00026 2.06940 R40 2.06621 -0.00004 -0.00005 -0.00009 -0.00014 2.06606 R41 2.05802 0.00000 0.00002 0.00015 0.00017 2.05819 A1 1.85650 -0.00003 0.00008 0.00006 0.00014 1.85664 A2 1.93710 -0.00004 0.00038 -0.00025 0.00013 1.93723 A3 1.93790 -0.00003 0.00028 -0.00016 0.00012 1.93802 A4 1.91179 0.00002 -0.00022 0.00015 -0.00007 1.91173 A5 1.91168 0.00001 -0.00015 0.00008 -0.00007 1.91161 A6 1.90816 0.00006 -0.00037 0.00011 -0.00025 1.90790 A7 2.04690 0.00028 -0.00030 0.00011 -0.00019 2.04671 A8 2.19804 0.00018 -0.00030 0.00047 0.00017 2.19822 A9 1.98577 -0.00012 0.00019 -0.00057 -0.00038 1.98539 A10 2.09932 -0.00006 0.00011 0.00011 0.00021 2.09954 A11 2.09594 -0.00004 0.00003 -0.00025 -0.00022 2.09572 A12 2.10226 0.00008 -0.00012 0.00036 0.00024 2.10250 A13 2.08498 -0.00004 0.00010 -0.00012 -0.00002 2.08495 A14 2.08360 0.00008 -0.00007 0.00032 0.00025 2.08385 A15 2.08478 -0.00007 -0.00008 -0.00093 -0.00101 2.08377 A16 2.11440 -0.00001 0.00013 0.00060 0.00073 2.11513 A17 2.10469 -0.00002 0.00002 -0.00025 -0.00022 2.10447 A18 2.08868 -0.00002 0.00009 0.00025 0.00034 2.08903 A19 2.08981 0.00004 -0.00011 -0.00001 -0.00012 2.08969 A20 2.09697 -0.00002 0.00010 0.00008 0.00018 2.09715 A21 2.12143 0.00001 -0.00001 0.00002 0.00000 2.12144 A22 2.06479 0.00001 -0.00008 -0.00010 -0.00018 2.06460 A23 2.08583 0.00006 -0.00018 -0.00002 -0.00021 2.08563 A24 2.09529 -0.00002 0.00012 -0.00007 0.00005 2.09534 A25 2.10204 -0.00004 0.00006 0.00009 0.00015 2.10219 A26 1.87512 0.00004 -0.00011 -0.00029 -0.00039 1.87473 A27 1.99372 0.00000 0.00028 0.00004 0.00032 1.99404 A28 1.90857 -0.00007 -0.00013 -0.00036 -0.00050 1.90808 A29 1.91444 0.00004 -0.00012 0.00037 0.00025 1.91469 A30 1.86581 -0.00006 0.00016 -0.00060 -0.00044 1.86536 A31 1.91953 0.00010 -0.00006 0.00049 0.00043 1.91996 A32 1.85622 0.00000 -0.00016 0.00003 -0.00012 1.85610 A33 2.07224 -0.00024 0.00008 -0.00029 -0.00022 2.07202 A34 2.12098 0.00049 0.00030 -0.00057 -0.00027 2.12071 A35 2.08684 -0.00025 -0.00042 0.00062 0.00019 2.08704 A36 2.11252 -0.00001 -0.00005 0.00108 0.00103 2.11355 A37 2.09236 -0.00001 0.00007 -0.00073 -0.00067 2.09169 A38 2.07817 0.00003 0.00000 -0.00036 -0.00037 2.07780 A39 2.09386 -0.00001 -0.00002 -0.00002 -0.00004 2.09382 A40 2.08478 0.00000 0.00014 0.00051 0.00065 2.08543 A41 2.10442 0.00000 -0.00012 -0.00050 -0.00062 2.10381 A42 2.12113 0.00001 0.00003 0.00040 0.00043 2.12157 A43 2.07951 -0.00001 -0.00006 -0.00037 -0.00043 2.07908 A44 2.08253 0.00000 0.00003 -0.00003 0.00000 2.08252 A45 2.05781 -0.00002 -0.00002 -0.00042 -0.00044 2.05737 A46 2.11019 0.00000 -0.00006 0.00006 0.00000 2.11019 A47 2.11491 0.00001 0.00007 0.00036 0.00043 2.11535 A48 2.11405 -0.00001 0.00003 0.00015 0.00018 2.11423 A49 2.08647 0.00000 0.00009 0.00012 0.00021 2.08667 A50 2.08261 0.00001 -0.00012 -0.00027 -0.00038 2.08223 A51 2.10117 -0.00001 -0.00002 0.00026 0.00024 2.10142 A52 2.09002 -0.00002 0.00017 0.00015 0.00032 2.09033 A53 2.09195 0.00003 -0.00015 -0.00041 -0.00056 2.09139 A54 1.93663 -0.00002 0.00011 0.00004 0.00015 1.93678 A55 1.94116 0.00002 -0.00011 -0.00008 -0.00019 1.94097 A56 1.94282 0.00001 -0.00005 -0.00007 -0.00012 1.94270 A57 1.87484 0.00000 -0.00002 0.00008 0.00006 1.87490 A58 1.87807 0.00000 0.00003 0.00011 0.00015 1.87822 A59 1.88751 -0.00001 0.00004 -0.00007 -0.00003 1.88748 A60 2.02960 0.00062 0.00004 0.00067 0.00068 2.03028 A61 2.13426 -0.00039 -0.00025 -0.00069 -0.00096 2.13330 A62 2.11900 -0.00022 0.00026 0.00005 0.00030 2.11930 A63 1.93356 -0.00003 0.00027 0.00018 0.00045 1.93401 A64 1.95378 0.00005 0.00008 -0.00093 -0.00085 1.95293 A65 1.86887 0.00003 -0.00034 0.00006 -0.00028 1.86859 A66 1.88752 0.00001 -0.00003 0.00038 0.00035 1.88788 A67 1.90215 -0.00002 0.00003 0.00042 0.00045 1.90260 A68 1.91758 -0.00006 0.00000 -0.00010 -0.00010 1.91748 D1 3.13692 0.00000 -0.00060 -0.00060 -0.00120 3.13572 D2 -1.06795 -0.00001 -0.00061 -0.00051 -0.00112 -1.06907 D3 1.05831 0.00002 -0.00062 -0.00065 -0.00127 1.05704 D4 0.00618 0.00001 -0.00019 0.00083 0.00065 0.00682 D5 3.13784 0.00001 -0.00006 0.00105 0.00099 3.13883 D6 3.13651 0.00001 -0.00006 0.00037 0.00030 3.13682 D7 0.00018 0.00001 -0.00008 0.00061 0.00053 0.00071 D8 0.00543 0.00001 -0.00020 0.00014 -0.00006 0.00538 D9 -3.13090 0.00001 -0.00021 0.00038 0.00017 -3.13073 D10 -3.13238 -0.00001 -0.00021 -0.00017 -0.00038 -3.13276 D11 0.00218 0.00000 -0.00020 -0.00062 -0.00082 0.00136 D12 -0.00009 0.00000 -0.00009 0.00004 -0.00005 -0.00015 D13 3.13447 0.00000 -0.00008 -0.00041 -0.00050 3.13398 D14 -0.00721 -0.00001 0.00048 -0.00025 0.00023 -0.00698 D15 3.10424 -0.00001 -0.00026 -0.00034 -0.00060 3.10363 D16 3.12918 -0.00001 0.00050 -0.00049 0.00000 3.12918 D17 -0.04257 0.00000 -0.00025 -0.00058 -0.00083 -0.04339 D18 0.00370 0.00001 -0.00048 0.00018 -0.00030 0.00341 D19 -3.13930 0.00001 -0.00051 0.00058 0.00007 -3.13924 D20 -3.10721 0.00000 0.00028 0.00030 0.00058 -3.10663 D21 0.03297 0.00001 0.00025 0.00069 0.00094 0.03391 D22 2.51079 0.00016 0.00272 0.02244 0.02517 2.53596 D23 -1.68259 0.00002 0.00301 0.02144 0.02446 -1.65813 D24 0.34675 0.00000 0.00268 0.02148 0.02416 0.37092 D25 -0.66150 0.00016 0.00196 0.02235 0.02431 -0.63719 D26 1.42831 0.00003 0.00225 0.02135 0.02360 1.45191 D27 -2.82553 0.00001 0.00192 0.02139 0.02331 -2.80223 D28 0.00162 0.00000 0.00019 0.00000 0.00019 0.00181 D29 -3.13878 0.00000 0.00012 -0.00008 0.00005 -3.13873 D30 -3.13856 -0.00001 0.00022 -0.00039 -0.00017 -3.13873 D31 0.00423 -0.00001 0.00016 -0.00047 -0.00031 0.00392 D32 -0.00343 0.00000 0.00010 -0.00011 -0.00001 -0.00344 D33 -3.13797 0.00000 0.00009 0.00034 0.00043 -3.13753 D34 3.13701 0.00000 0.00016 -0.00004 0.00012 3.13713 D35 0.00247 0.00000 0.00015 0.00042 0.00057 0.00304 D36 0.00975 -0.00002 0.00012 -0.00084 -0.00072 0.00903 D37 -3.13893 -0.00002 0.00013 -0.00130 -0.00117 -3.14010 D38 1.76232 -0.00013 0.00003 -0.00029 -0.00025 1.76206 D39 -1.29407 -0.00010 0.00080 0.00288 0.00368 -1.29039 D40 -0.35134 0.00001 -0.00009 0.00057 0.00049 -0.35085 D41 2.87546 0.00003 0.00068 0.00374 0.00442 2.87988 D42 -2.35956 -0.00001 0.00004 0.00061 0.00065 -2.35891 D43 0.86724 0.00002 0.00081 0.00378 0.00459 0.87183 D44 -2.20618 -0.00003 -0.00220 0.00072 -0.00148 -2.20766 D45 0.91764 -0.00003 -0.00126 -0.00058 -0.00184 0.91580 D46 0.85191 -0.00002 -0.00292 -0.00244 -0.00536 0.84655 D47 -2.30746 -0.00002 -0.00198 -0.00374 -0.00572 -2.31318 D48 -0.10215 -0.00005 -0.00151 -0.00482 -0.00633 -0.10849 D49 3.06628 -0.00010 -0.00100 -0.00614 -0.00714 3.05914 D50 3.12534 -0.00002 -0.00076 -0.00158 -0.00234 3.12300 D51 0.01059 -0.00008 -0.00025 -0.00290 -0.00315 0.00744 D52 3.11557 -0.00001 0.00081 -0.00088 -0.00007 3.11551 D53 -0.04228 -0.00002 0.00053 -0.00143 -0.00090 -0.04318 D54 -0.00838 -0.00001 -0.00012 0.00042 0.00029 -0.00809 D55 3.11695 -0.00002 -0.00040 -0.00014 -0.00054 3.11641 D56 -3.10461 0.00001 -0.00061 0.00074 0.00013 -3.10448 D57 0.04649 0.00000 -0.00045 0.00125 0.00080 0.04729 D58 0.01955 0.00001 0.00031 -0.00052 -0.00021 0.01934 D59 -3.11254 0.00000 0.00048 -0.00002 0.00046 -3.11208 D60 -0.00413 0.00000 -0.00031 0.00001 -0.00029 -0.00442 D61 -3.14098 0.00000 -0.00009 0.00023 0.00014 -3.14084 D62 -3.12928 0.00002 -0.00003 0.00057 0.00054 -3.12874 D63 0.01705 0.00001 0.00019 0.00078 0.00097 0.01803 D64 0.00542 0.00000 0.00054 -0.00034 0.00019 0.00561 D65 3.12218 0.00000 -0.00001 -0.00009 -0.00010 3.12208 D66 -3.14092 0.00000 0.00032 -0.00056 -0.00024 -3.14117 D67 -0.02416 0.00001 -0.00023 -0.00031 -0.00054 -0.02470 D68 0.00588 0.00000 -0.00034 0.00024 -0.00010 0.00578 D69 3.13632 0.00001 -0.00044 0.00063 0.00019 3.13650 D70 -3.11081 0.00000 0.00021 -0.00001 0.00020 -3.11061 D71 0.01962 0.00000 0.00011 0.00038 0.00049 0.02011 D72 -1.48701 0.00001 0.00072 0.00453 0.00525 -1.48176 D73 0.59893 0.00001 0.00070 0.00460 0.00530 0.60423 D74 2.70507 0.00001 0.00064 0.00441 0.00505 2.71012 D75 1.62894 0.00002 0.00016 0.00478 0.00493 1.63387 D76 -2.56831 0.00002 0.00013 0.00485 0.00499 -2.56333 D77 -0.46217 0.00002 0.00008 0.00465 0.00473 -0.45744 D78 -0.01853 0.00000 -0.00008 0.00019 0.00011 -0.01842 D79 3.11354 0.00000 -0.00024 -0.00032 -0.00055 3.11299 D80 3.13420 -0.00001 0.00002 -0.00020 -0.00018 3.13401 D81 -0.01691 0.00000 -0.00014 -0.00071 -0.00085 -0.01776 D82 -1.13756 -0.00002 0.00143 0.00596 0.00739 -1.13016 D83 0.97084 0.00001 0.00163 0.00594 0.00757 0.97842 D84 3.07345 -0.00001 0.00145 0.00531 0.00676 3.08022 D85 1.97745 0.00003 0.00092 0.00726 0.00817 1.98562 D86 -2.19734 0.00006 0.00111 0.00724 0.00835 -2.18899 D87 -0.09473 0.00004 0.00093 0.00661 0.00754 -0.08718 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.128900 0.001800 NO RMS Displacement 0.025720 0.001200 NO Predicted change in Energy=-6.998440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035175 -0.101714 -0.018828 2 8 0 0.021440 -0.049203 1.390609 3 6 0 1.231181 -0.009360 2.028148 4 6 0 2.475441 -0.008164 1.414650 5 6 0 3.640732 0.041084 2.190617 6 6 0 3.536295 0.096983 3.576119 7 6 0 2.285600 0.100159 4.193923 8 6 0 1.131336 0.045253 3.429288 9 8 0 -0.087723 0.052758 4.023592 10 1 0 -0.754773 0.007380 3.319175 11 1 0 2.185725 0.146023 5.273313 12 1 0 4.436586 0.137533 4.182304 13 6 0 4.994333 -0.008462 1.505794 14 7 0 6.027414 0.793345 2.159067 15 6 0 6.984340 0.134314 2.991475 16 6 0 7.203465 0.549511 4.307324 17 6 0 8.116707 -0.127400 5.105460 18 6 0 8.829594 -1.230172 4.627263 19 6 0 8.602318 -1.632976 3.311532 20 6 0 7.700145 -0.955375 2.497299 21 1 0 7.559191 -1.271064 1.467183 22 1 0 9.145729 -2.484721 2.909927 23 6 0 9.835442 -1.938564 5.498022 24 1 0 10.811935 -1.443487 5.451595 25 1 0 9.519446 -1.942037 6.545176 26 1 0 9.974880 -2.975650 5.180995 27 1 0 8.276002 0.207034 6.127775 28 1 0 6.668224 1.410222 4.691303 29 6 0 6.033503 2.177044 2.072470 30 6 0 5.002227 2.798102 1.148479 31 1 0 5.190207 2.512963 0.108017 32 1 0 3.985343 2.491300 1.407621 33 1 0 5.098125 3.878892 1.243029 34 8 0 6.835575 2.861167 2.678368 35 1 0 5.355032 -1.040290 1.491651 36 1 0 4.889857 0.296009 0.458675 37 1 0 2.555628 -0.040127 0.331688 38 1 0 -1.007263 -0.133485 -0.335347 39 1 0 0.519451 0.787269 -0.440426 40 1 0 0.553682 -1.000136 -0.374277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410482 0.000000 3 C 2.372566 1.368034 0.000000 4 C 2.831698 2.454462 1.387287 0.000000 5 C 4.231085 3.707754 2.415549 1.400876 0.000000 6 C 5.022048 4.141502 2.778683 2.410066 1.390556 7 C 4.780422 3.606563 2.411302 2.787854 2.419319 8 C 3.621143 2.323145 1.405755 2.422445 2.798462 9 O 4.047237 2.637217 2.392732 3.657882 4.154673 10 H 3.431936 2.079681 2.368765 3.749899 4.538198 11 H 5.717779 4.449453 3.386207 3.872594 3.410435 12 H 6.089266 5.227040 3.864788 3.395176 2.146975 13 C 5.189067 4.974394 3.799232 2.520540 1.517785 14 N 6.438267 6.113276 4.864702 3.716595 2.502627 15 C 7.576842 7.146917 5.835022 4.778791 3.439445 16 C 8.397862 7.774778 6.416788 5.570707 4.175167 17 C 9.569230 8.907277 7.542828 6.742416 5.344067 18 C 10.010064 9.458023 8.122910 7.224226 5.871765 19 C 9.318370 8.934750 7.656165 6.616404 5.355023 20 C 8.112423 7.810789 6.554582 5.419121 4.191160 21 H 7.757992 7.636525 6.476905 5.238529 4.195166 22 H 9.861974 9.565183 8.339366 7.270621 6.099352 23 C 11.395390 10.805331 9.476031 8.635392 7.296052 24 H 12.159953 11.613373 10.274608 9.373058 8.016489 25 H 11.680083 10.971076 9.635047 8.926375 7.579857 26 H 11.579958 11.045456 9.756619 8.901288 7.626564 27 H 10.285295 9.520725 8.153728 7.477056 6.083953 28 H 8.274577 7.563349 6.218444 5.507059 4.158567 29 C 6.748793 6.447171 5.276801 4.227016 3.209617 30 C 5.868829 5.742301 4.782933 3.785581 3.246671 31 H 5.781607 5.909813 5.071775 3.928527 3.584450 32 H 4.935819 4.708182 3.771440 2.920132 2.595264 33 H 6.562847 6.420626 5.539690 4.692241 4.213156 34 O 7.892970 7.520706 6.330240 5.370364 4.289265 35 H 5.609220 5.425833 4.284482 3.059944 2.144003 36 H 4.894296 4.968818 3.992794 2.614538 2.150564 37 H 2.545455 2.746545 2.152460 1.086397 2.153988 38 H 1.089895 2.011034 3.257629 3.899670 5.292904 39 H 1.096612 2.073738 2.689801 2.810679 4.149888 40 H 1.096520 2.074217 2.685570 2.806676 4.146408 6 7 8 9 10 6 C 0.000000 7 C 1.394966 0.000000 8 C 2.409993 1.385643 0.000000 9 O 3.651807 2.379899 1.356229 0.000000 10 H 4.299688 3.165069 1.889700 0.971195 0.000000 11 H 2.169542 1.084971 2.126574 2.595971 3.533328 12 H 1.086106 2.151342 3.391198 4.527885 5.264232 13 C 2.534410 3.817730 4.315722 5.671891 6.028335 14 N 2.949343 4.315358 5.113187 6.435823 6.925435 15 C 3.497458 4.850278 5.870031 7.147446 7.747088 16 C 3.766640 4.939653 6.155971 7.313596 8.037656 17 C 4.834191 5.906310 7.185734 8.277413 9.050533 18 C 5.557450 6.691892 7.894620 9.029334 9.752063 19 C 5.359790 6.609334 7.658061 8.880627 9.499789 20 C 4.428200 5.771480 6.709628 7.999799 8.549153 21 H 4.743718 6.093121 6.848348 8.170865 8.613147 22 H 6.210858 7.442555 8.420273 9.640316 10.217534 23 C 6.893215 7.928252 9.163878 10.227830 10.985752 24 H 7.669772 8.755740 10.001004 11.094165 11.850780 25 H 6.983623 7.875753 9.166159 10.130907 10.943806 26 H 7.312461 8.340261 9.508029 10.571983 11.291161 27 H 5.384039 6.295723 7.638996 8.625734 9.459546 28 H 3.574522 4.601200 5.840630 6.923248 7.677994 29 C 3.581014 4.781296 5.515137 6.766748 7.234806 30 C 3.916431 4.892207 5.269162 6.458389 6.755968 31 H 4.538735 5.563541 5.796109 7.017185 7.206405 32 H 3.261407 4.046005 4.267979 5.420301 5.682658 33 H 4.710143 5.558497 5.933964 7.018821 7.318156 34 O 4.396807 5.533745 6.405591 7.591366 8.134379 35 H 2.991020 4.245505 4.772049 6.101562 6.462753 36 H 3.404438 4.557695 4.797281 6.127325 6.334636 37 H 3.392174 3.874204 3.410429 4.541596 4.459383 38 H 5.999718 5.604625 4.333363 4.458766 3.665942 39 H 5.070550 5.006854 3.987440 4.564606 4.045550 40 H 5.070038 5.007858 3.986682 4.567411 4.045829 11 12 13 14 15 11 H 0.000000 12 H 2.501349 0.000000 13 C 4.701738 2.737900 0.000000 14 N 4.987597 2.655995 1.461820 0.000000 15 C 5.313532 2.812318 2.487521 1.429312 0.000000 16 C 5.125783 2.800175 3.611118 2.461211 1.397091 17 C 5.939653 3.803380 4.766651 3.727486 2.412402 18 C 6.815591 4.622459 5.093660 4.247214 2.818260 19 C 6.941620 4.609368 4.349401 3.720933 2.417355 20 C 6.271216 3.832037 3.033339 2.443451 1.394277 21 H 6.735644 4.371120 2.859048 2.662111 2.151513 22 H 7.806924 5.538158 5.033641 4.586218 3.396704 23 C 7.931845 5.932027 6.565022 5.754393 4.325320 24 H 8.773245 6.689978 7.174478 6.223810 4.815821 25 H 7.730530 5.978566 7.043488 6.238153 4.833921 26 H 8.391919 6.431330 6.864194 6.238579 4.838307 27 H 6.150228 4.304743 5.672610 4.598973 3.392648 28 H 4.693584 2.618975 3.868080 2.683914 2.148787 29 C 5.401467 3.340831 2.485444 1.386419 2.433394 30 C 5.655127 4.074638 2.829230 2.468065 3.797522 31 H 6.427255 4.776027 2.889591 2.804427 4.146229 32 H 4.866469 3.666429 2.697500 2.760031 4.130128 33 H 6.217682 4.803617 3.897607 3.350120 4.542767 34 O 5.977194 3.928760 3.605533 2.280062 2.748798 35 H 5.074723 3.077405 1.093148 2.063918 2.506753 36 H 5.524089 3.754462 1.095480 2.105401 3.290605 37 H 4.958945 4.289150 2.706808 4.010896 5.168983 38 H 6.459905 7.079415 6.278900 7.521157 8.660553 39 H 5.986190 6.093909 4.944242 6.090571 7.348406 40 H 5.989367 6.093739 4.923156 6.292547 7.346334 16 17 18 19 20 16 C 0.000000 17 C 1.388971 0.000000 18 C 2.431857 1.397493 0.000000 19 C 2.776985 2.391810 1.394652 0.000000 20 C 2.405736 2.767954 2.426502 1.391415 0.000000 21 H 3.392262 3.854329 3.406127 2.149586 1.086585 22 H 3.864153 3.381747 2.150135 1.087222 2.144499 23 C 3.812556 2.527542 1.507240 2.528778 3.811889 24 H 4.278137 3.019296 2.157476 3.081912 4.318490 25 H 4.071801 2.708019 2.158944 3.375366 4.546280 26 H 4.568458 3.401624 2.159860 2.679850 4.056865 27 H 2.140483 1.087359 2.150247 3.379844 3.855277 28 H 1.083856 2.152652 3.412814 3.860769 3.387412 29 C 3.002041 4.341570 5.094527 4.759237 3.573545 30 C 4.458690 5.823766 6.555735 6.105236 4.815254 31 H 5.053963 6.364775 6.905055 6.252506 4.902839 32 H 4.747118 6.131865 6.905231 6.476958 5.183312 33 H 4.990705 6.330923 7.174917 6.851187 5.631504 34 O 2.851770 4.057537 4.951096 4.870277 3.917430 35 H 3.724539 4.638948 4.684090 3.769365 2.553056 36 H 4.497683 5.673135 5.935308 5.063808 3.690484 37 H 6.144571 7.329538 7.696157 6.926695 5.656289 38 H 9.457111 10.623053 11.072217 10.387120 9.193386 39 H 8.202055 9.450490 9.940322 9.234041 7.951692 40 H 8.278793 9.380221 9.672592 8.875034 7.701941 21 22 23 24 25 21 H 0.000000 22 H 2.464057 0.000000 23 C 4.677023 2.733538 0.000000 24 H 5.146418 3.212552 1.095808 0.000000 25 H 5.484416 3.694483 1.093799 1.764936 0.000000 26 H 4.746954 2.467034 1.093388 1.766751 1.771092 27 H 4.941631 4.284451 2.726175 3.100386 2.517714 28 H 4.286965 4.947920 4.679362 5.088422 4.775348 29 C 3.818841 5.667392 6.567144 6.881871 7.008832 30 C 4.816405 6.941148 8.044533 8.382160 8.485195 31 H 4.666721 6.962306 8.393240 8.706961 8.945745 32 H 5.189540 7.324431 8.401115 8.856559 8.756440 33 H 5.712192 7.723808 8.624960 8.870591 9.030175 34 O 4.366454 5.828289 6.323533 6.483231 6.725038 35 H 2.216343 4.297357 6.077169 6.754371 6.610114 36 H 3.255481 5.643895 7.405887 7.938899 7.967901 37 H 5.276382 7.486841 9.126378 9.815777 9.524677 38 H 8.827647 10.915281 12.443905 13.224911 12.705277 39 H 7.578499 9.815470 11.379061 12.067618 11.715274 40 H 7.248554 9.317364 11.023413 11.805469 11.364459 26 27 28 29 30 26 H 0.000000 27 H 3.729887 0.000000 28 H 5.514494 2.469021 0.000000 29 C 7.193583 5.035399 2.801638 0.000000 30 C 8.621177 6.498048 4.153717 1.517565 0.000000 31 H 8.874294 7.146813 4.940353 2.164039 1.095081 32 H 8.944297 6.775506 4.375974 2.176176 1.093314 33 H 9.288438 6.887829 4.522183 2.111680 1.089147 34 O 7.084266 4.584503 2.486997 1.215918 2.388661 35 H 6.220923 5.619745 4.238780 3.338998 3.869818 36 H 7.672127 6.603984 4.724320 2.729570 2.597869 37 H 9.336937 8.147294 6.166296 4.476805 3.835171 38 H 12.614096 11.316666 9.303943 7.791567 6.849082 39 H 11.626052 10.180472 8.033064 6.216984 5.163656 40 H 11.114076 10.167014 8.298045 6.790396 6.044415 31 32 33 34 35 31 H 0.000000 32 H 1.772326 0.000000 33 H 1.778340 1.786277 0.000000 34 O 3.071675 3.142518 2.472791 0.000000 35 H 3.816702 3.788830 4.932156 4.338395 0.000000 36 H 2.264521 2.556940 3.673640 3.910612 1.751891 37 H 3.675500 3.099974 4.759573 5.678235 3.191004 38 H 6.753436 5.903690 7.474370 8.919671 6.681244 39 H 5.009468 4.281519 5.775500 7.343115 5.518671 40 H 5.837108 5.209758 6.860944 7.980631 5.151336 36 37 38 39 40 36 H 0.000000 37 H 2.361723 0.000000 38 H 5.965816 3.625996 0.000000 39 H 4.488893 2.329540 1.785969 0.000000 40 H 4.601762 2.329762 1.785819 1.788956 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.237292 0.558547 1.519610 2 8 0 4.866541 -0.397641 0.551258 3 6 0 3.536736 -0.497454 0.246017 4 6 0 2.515373 0.262650 0.797038 5 6 0 1.190785 0.060325 0.388401 6 6 0 0.913736 -0.900873 -0.577513 7 6 0 1.940467 -1.662800 -1.135384 8 6 0 3.250864 -1.469243 -0.728688 9 8 0 4.254196 -2.203461 -1.270544 10 1 0 5.082631 -1.916736 -0.852570 11 1 0 1.742555 -2.415001 -1.891814 12 1 0 -0.111241 -1.060211 -0.899478 13 6 0 0.079846 0.865727 1.037104 14 7 0 -1.015960 1.213028 0.134050 15 6 0 -2.221132 0.446631 0.189981 16 6 0 -2.755922 -0.141986 -0.958667 17 6 0 -3.911467 -0.907794 -0.872086 18 6 0 -4.562050 -1.114760 0.347296 19 6 0 -4.018367 -0.520172 1.485684 20 6 0 -2.868912 0.260300 1.410502 21 1 0 -2.478672 0.735397 2.306416 22 1 0 -4.505071 -0.659333 2.447872 23 6 0 -5.829101 -1.927776 0.420502 24 1 0 -6.705700 -1.308563 0.199267 25 1 0 -5.815801 -2.747327 -0.303760 26 1 0 -5.969414 -2.355996 1.416714 27 1 0 -4.315403 -1.360147 -1.774616 28 1 0 -2.271360 0.017627 -1.914946 29 6 0 -0.872081 2.192226 -0.836840 30 6 0 0.426040 2.977925 -0.813115 31 1 0 0.507150 3.567632 0.106053 32 1 0 1.299751 2.323764 -0.876654 33 1 0 0.406481 3.653285 -1.667368 34 8 0 -1.744469 2.433547 -1.648727 35 1 0 -0.355240 0.287414 1.856388 36 1 0 0.496264 1.773353 1.487537 37 1 0 2.734374 1.021351 1.543142 38 1 0 6.319211 0.483136 1.627473 39 1 0 4.970980 1.571241 1.193898 40 1 0 4.757447 0.349526 2.483153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5765370 0.1502198 0.1379827 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.0130281142 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.62D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005444 -0.000182 -0.000641 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.278075554 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000038741 0.000065304 -0.000408992 2 8 0.000080845 -0.000080278 0.000128719 3 6 0.000028881 -0.000037194 0.000134170 4 6 -0.000012720 0.000032538 -0.000038965 5 6 0.000020783 -0.000159701 0.000352315 6 6 -0.000124528 0.000105541 -0.000202487 7 6 -0.000066485 -0.000021226 0.000034532 8 6 0.000056961 0.000099389 -0.000006096 9 8 -0.000013372 -0.000115812 -0.000382552 10 1 0.000177321 0.000070104 0.000278405 11 1 0.000016340 -0.000014840 -0.000085391 12 1 0.000049015 0.000038972 -0.000039766 13 6 0.000012686 0.000052057 -0.000129591 14 7 -0.000148365 0.000369219 -0.000016938 15 6 0.000186034 -0.000163493 0.000295033 16 6 0.000104048 -0.000162573 -0.000115244 17 6 -0.000070317 -0.000025998 -0.000046747 18 6 -0.000086506 0.000176646 -0.000153992 19 6 -0.000089287 0.000011091 -0.000006569 20 6 0.000117214 0.000031816 0.000127512 21 1 -0.000044076 0.000042977 0.000035730 22 1 0.000008218 0.000052876 0.000036731 23 6 -0.000031914 -0.000047524 0.000031909 24 1 -0.000016333 0.000019880 0.000008791 25 1 0.000016414 -0.000023132 -0.000001329 26 1 0.000029549 0.000010569 0.000006273 27 1 0.000002239 -0.000010974 -0.000049340 28 1 -0.000008875 -0.000012107 -0.000040009 29 6 0.000544927 0.000027262 0.000314303 30 6 0.000228422 0.000174919 0.000177196 31 1 -0.000010423 -0.000001727 -0.000010336 32 1 -0.000092352 -0.000020186 -0.000006996 33 1 -0.000062365 -0.000059953 -0.000032271 34 8 -0.000641945 -0.000376475 -0.000465301 35 1 -0.000079819 -0.000009009 -0.000015837 36 1 -0.000022031 0.000000052 0.000019431 37 1 0.000046800 -0.000005172 0.000109013 38 1 0.000036124 0.000005667 0.000039284 39 1 -0.000062250 -0.000038440 0.000047985 40 1 -0.000040118 -0.000001064 0.000077416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641945 RMS 0.000147059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867365 RMS 0.000098350 Search for a local minimum. Step number 7 out of a maximum of 206 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 1 2 3 4 5 6 7 DE= -6.68D-06 DEPred=-7.00D-06 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 7.7415D-01 1.9605D-01 Trust test= 9.55D-01 RLast= 6.53D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00056 0.00585 0.00677 0.00912 0.01229 Eigenvalues --- 0.01347 0.01405 0.01503 0.01569 0.01887 Eigenvalues --- 0.01985 0.02015 0.02049 0.02075 0.02084 Eigenvalues --- 0.02093 0.02110 0.02118 0.02120 0.02122 Eigenvalues --- 0.02125 0.02128 0.02132 0.02142 0.02156 Eigenvalues --- 0.02162 0.02176 0.02317 0.04213 0.05482 Eigenvalues --- 0.06513 0.07119 0.07168 0.07192 0.07574 Eigenvalues --- 0.10108 0.10355 0.10597 0.13474 0.15392 Eigenvalues --- 0.15948 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16073 0.16134 0.16216 Eigenvalues --- 0.16609 0.22001 0.22346 0.22653 0.23008 Eigenvalues --- 0.23352 0.23833 0.24509 0.24551 0.24842 Eigenvalues --- 0.24965 0.24989 0.24993 0.25100 0.25360 Eigenvalues --- 0.26004 0.29799 0.30743 0.31727 0.33609 Eigenvalues --- 0.34123 0.34169 0.34242 0.34262 0.34282 Eigenvalues --- 0.34370 0.34387 0.34415 0.34557 0.34853 Eigenvalues --- 0.34906 0.34931 0.34982 0.35047 0.35169 Eigenvalues --- 0.35248 0.35342 0.35840 0.36281 0.39347 Eigenvalues --- 0.40615 0.41796 0.41833 0.41964 0.43371 Eigenvalues --- 0.45074 0.45595 0.45688 0.45976 0.46144 Eigenvalues --- 0.46493 0.46651 0.47392 0.49452 0.51136 Eigenvalues --- 0.51705 0.55520 0.60751 1.09498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.63637787D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05791 -0.56219 -0.56409 0.06577 0.00260 Iteration 1 RMS(Cart)= 0.07468760 RMS(Int)= 0.00083813 Iteration 2 RMS(Cart)= 0.00200606 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66542 0.00023 -0.00014 -0.00054 -0.00068 2.66474 R2 2.05960 -0.00005 0.00020 0.00003 0.00023 2.05983 R3 2.07230 -0.00008 0.00013 0.00001 0.00014 2.07244 R4 2.07212 -0.00005 0.00011 0.00020 0.00031 2.07243 R5 2.58521 0.00008 0.00072 -0.00036 0.00036 2.58557 R6 2.62159 -0.00009 -0.00024 -0.00053 -0.00077 2.62082 R7 2.65649 -0.00010 0.00029 0.00062 0.00091 2.65740 R8 2.64727 -0.00008 0.00016 0.00017 0.00034 2.64761 R9 2.05299 -0.00011 0.00012 -0.00003 0.00009 2.05308 R10 2.62777 -0.00029 -0.00021 -0.00090 -0.00111 2.62666 R11 2.86820 -0.00011 0.00042 0.00064 0.00106 2.86926 R12 2.63610 -0.00012 0.00048 0.00049 0.00097 2.63708 R13 2.05244 0.00002 -0.00026 -0.00017 -0.00043 2.05201 R14 2.61849 -0.00013 -0.00033 -0.00050 -0.00083 2.61766 R15 2.05030 -0.00009 0.00020 -0.00012 0.00008 2.05038 R16 2.56290 -0.00019 0.00101 -0.00032 0.00069 2.56360 R17 1.83529 -0.00033 0.00085 -0.00048 0.00037 1.83566 R18 2.76244 -0.00003 -0.00070 -0.00059 -0.00129 2.76115 R19 2.06575 -0.00002 0.00004 0.00001 0.00006 2.06581 R20 2.07016 -0.00002 0.00033 0.00004 0.00037 2.07053 R21 2.70101 0.00021 -0.00075 -0.00009 -0.00085 2.70016 R22 2.61995 -0.00026 0.00093 0.00049 0.00142 2.62137 R23 2.64012 -0.00026 0.00049 -0.00006 0.00043 2.64055 R24 2.63480 -0.00014 0.00030 0.00000 0.00030 2.63510 R25 2.62478 -0.00017 0.00022 -0.00025 -0.00003 2.62475 R26 2.04819 -0.00002 -0.00012 -0.00005 -0.00016 2.04803 R27 2.64088 -0.00014 0.00013 -0.00007 0.00006 2.64094 R28 2.05481 -0.00005 0.00017 -0.00002 0.00014 2.05495 R29 2.63551 -0.00013 -0.00001 -0.00012 -0.00013 2.63538 R30 2.84827 0.00005 -0.00028 0.00001 -0.00028 2.84799 R31 2.62939 -0.00016 0.00023 -0.00010 0.00013 2.62952 R32 2.05455 -0.00005 0.00014 -0.00006 0.00008 2.05464 R33 2.05335 -0.00004 0.00003 -0.00006 -0.00003 2.05332 R34 2.07078 -0.00001 -0.00005 -0.00001 -0.00006 2.07072 R35 2.06698 -0.00001 0.00009 0.00003 0.00012 2.06710 R36 2.06620 0.00000 0.00001 -0.00005 -0.00004 2.06617 R37 2.86778 -0.00009 -0.00071 0.00009 -0.00062 2.86716 R38 2.29775 -0.00087 0.00118 -0.00069 0.00049 2.29824 R39 2.06940 0.00001 -0.00035 -0.00017 -0.00052 2.06888 R40 2.06606 0.00009 -0.00012 0.00024 0.00012 2.06618 R41 2.05819 -0.00007 0.00026 -0.00014 0.00011 2.05830 A1 1.85664 -0.00004 0.00020 0.00013 0.00033 1.85697 A2 1.93723 0.00000 0.00004 0.00099 0.00103 1.93826 A3 1.93802 -0.00008 0.00007 -0.00021 -0.00014 1.93789 A4 1.91173 0.00001 0.00001 -0.00050 -0.00049 1.91124 A5 1.91161 0.00003 0.00000 -0.00014 -0.00014 1.91147 A6 1.90790 0.00008 -0.00031 -0.00028 -0.00059 1.90732 A7 2.04671 0.00032 -0.00061 0.00034 -0.00027 2.04644 A8 2.19822 0.00010 0.00020 -0.00055 -0.00036 2.19786 A9 1.98539 -0.00001 -0.00054 0.00048 -0.00007 1.98533 A10 2.09954 -0.00009 0.00035 0.00008 0.00043 2.09997 A11 2.09572 -0.00003 -0.00032 -0.00019 -0.00050 2.09521 A12 2.10250 0.00007 0.00028 0.00024 0.00051 2.10302 A13 2.08495 -0.00004 0.00004 -0.00004 -0.00001 2.08495 A14 2.08385 0.00008 0.00032 0.00035 0.00067 2.08453 A15 2.08377 -0.00008 -0.00139 -0.00169 -0.00308 2.08070 A16 2.11513 0.00001 0.00104 0.00139 0.00242 2.11756 A17 2.10447 0.00000 -0.00031 -0.00017 -0.00048 2.10399 A18 2.08903 -0.00006 0.00053 0.00000 0.00054 2.08956 A19 2.08969 0.00006 -0.00022 0.00016 -0.00006 2.08963 A20 2.09715 -0.00005 0.00025 0.00010 0.00035 2.09749 A21 2.12144 0.00001 -0.00001 0.00007 0.00006 2.12150 A22 2.06460 0.00003 -0.00024 -0.00017 -0.00041 2.06419 A23 2.08563 0.00008 -0.00029 -0.00018 -0.00047 2.08515 A24 2.09534 -0.00001 0.00005 0.00025 0.00030 2.09565 A25 2.10219 -0.00008 0.00023 -0.00007 0.00017 2.10236 A26 1.87473 0.00012 -0.00072 0.00074 0.00002 1.87475 A27 1.99404 -0.00023 0.00021 -0.00029 -0.00008 1.99396 A28 1.90808 0.00001 0.00008 -0.00083 -0.00076 1.90732 A29 1.91469 0.00004 -0.00007 -0.00043 -0.00050 1.91419 A30 1.86536 0.00008 -0.00015 0.00103 0.00088 1.86624 A31 1.91996 0.00012 -0.00005 0.00079 0.00074 1.92071 A32 1.85610 -0.00002 -0.00004 -0.00025 -0.00029 1.85581 A33 2.07202 -0.00007 0.00006 0.00007 0.00010 2.07212 A34 2.12071 -0.00003 -0.00149 -0.00099 -0.00250 2.11821 A35 2.08704 0.00010 0.00104 0.00033 0.00134 2.08838 A36 2.11355 -0.00002 0.00163 0.00087 0.00250 2.11605 A37 2.09169 0.00000 -0.00107 -0.00038 -0.00144 2.09025 A38 2.07780 0.00001 -0.00058 -0.00047 -0.00105 2.07676 A39 2.09382 0.00003 -0.00004 0.00015 0.00010 2.09392 A40 2.08543 -0.00005 0.00092 0.00035 0.00128 2.08671 A41 2.10381 0.00003 -0.00089 -0.00049 -0.00139 2.10242 A42 2.12157 -0.00003 0.00063 0.00025 0.00088 2.12245 A43 2.07908 0.00002 -0.00060 -0.00032 -0.00092 2.07817 A44 2.08252 0.00001 -0.00003 0.00006 0.00004 2.08256 A45 2.05737 0.00002 -0.00065 -0.00027 -0.00092 2.05645 A46 2.11019 -0.00001 0.00004 -0.00020 -0.00016 2.11003 A47 2.11535 -0.00001 0.00060 0.00048 0.00108 2.11642 A48 2.11423 -0.00004 0.00028 -0.00003 0.00025 2.11448 A49 2.08667 -0.00001 0.00027 0.00019 0.00046 2.08713 A50 2.08223 0.00005 -0.00054 -0.00016 -0.00071 2.08152 A51 2.10142 0.00001 0.00038 0.00036 0.00074 2.10215 A52 2.09033 -0.00006 0.00045 0.00003 0.00048 2.09081 A53 2.09139 0.00005 -0.00083 -0.00039 -0.00123 2.09017 A54 1.93678 -0.00003 0.00022 -0.00005 0.00017 1.93695 A55 1.94097 0.00004 -0.00028 0.00000 -0.00028 1.94069 A56 1.94270 0.00003 -0.00019 0.00015 -0.00005 1.94265 A57 1.87490 -0.00001 0.00011 -0.00017 -0.00006 1.87484 A58 1.87822 -0.00001 0.00020 0.00006 0.00027 1.87848 A59 1.88748 -0.00002 -0.00004 0.00000 -0.00004 1.88744 A60 2.03028 0.00010 -0.00011 0.00027 0.00016 2.03044 A61 2.13330 0.00010 -0.00060 -0.00024 -0.00084 2.13247 A62 2.11930 -0.00020 0.00073 -0.00008 0.00066 2.11996 A63 1.93401 -0.00001 0.00055 0.00099 0.00154 1.93555 A64 1.95293 0.00002 -0.00154 -0.00086 -0.00240 1.95053 A65 1.86859 0.00008 -0.00024 -0.00002 -0.00027 1.86833 A66 1.88788 -0.00003 0.00046 -0.00035 0.00011 1.88799 A67 1.90260 -0.00003 0.00076 0.00050 0.00125 1.90386 A68 1.91748 -0.00004 0.00006 -0.00022 -0.00017 1.91731 D1 3.13572 0.00000 -0.00162 -0.00253 -0.00416 3.13156 D2 -1.06907 -0.00002 -0.00147 -0.00251 -0.00398 -1.07305 D3 1.05704 0.00003 -0.00178 -0.00233 -0.00411 1.05293 D4 0.00682 -0.00003 0.00090 -0.00264 -0.00175 0.00508 D5 3.13883 -0.00003 0.00134 -0.00240 -0.00105 3.13778 D6 3.13682 0.00002 0.00029 0.00149 0.00178 3.13860 D7 0.00071 0.00000 0.00077 -0.00004 0.00073 0.00144 D8 0.00538 0.00002 -0.00018 0.00122 0.00105 0.00642 D9 -3.13073 0.00000 0.00030 -0.00030 0.00000 -3.13073 D10 -3.13276 -0.00001 -0.00034 -0.00093 -0.00127 -3.13403 D11 0.00136 0.00001 -0.00113 -0.00037 -0.00150 -0.00013 D12 -0.00015 -0.00001 0.00007 -0.00070 -0.00062 -0.00077 D13 3.13398 0.00001 -0.00071 -0.00014 -0.00085 3.13313 D14 -0.00698 -0.00003 0.00030 -0.00178 -0.00148 -0.00846 D15 3.10363 0.00000 -0.00064 -0.00005 -0.00069 3.10294 D16 3.12918 -0.00001 -0.00017 -0.00027 -0.00043 3.12875 D17 -0.04339 0.00002 -0.00111 0.00146 0.00035 -0.04304 D18 0.00341 0.00003 -0.00033 0.00183 0.00150 0.00490 D19 -3.13924 0.00003 0.00015 0.00189 0.00204 -3.13720 D20 -3.10663 0.00000 0.00067 0.00012 0.00080 -3.10583 D21 0.03391 0.00000 0.00115 0.00019 0.00134 0.03525 D22 2.53596 0.00006 0.03155 0.03996 0.07150 2.60746 D23 -1.65813 0.00002 0.03155 0.04048 0.07204 -1.58610 D24 0.37092 0.00003 0.03151 0.03946 0.07097 0.44189 D25 -0.63719 0.00010 0.03057 0.04170 0.07227 -0.56492 D26 1.45191 0.00006 0.03058 0.04222 0.07280 1.52471 D27 -2.80223 0.00006 0.03054 0.04120 0.07174 -2.73049 D28 0.00181 -0.00002 0.00024 -0.00132 -0.00108 0.00073 D29 -3.13873 -0.00001 0.00000 -0.00095 -0.00094 -3.13967 D30 -3.13873 -0.00002 -0.00024 -0.00138 -0.00162 -3.14036 D31 0.00392 -0.00002 -0.00047 -0.00101 -0.00149 0.00243 D32 -0.00344 0.00001 -0.00010 0.00073 0.00063 -0.00281 D33 -3.13753 -0.00001 0.00069 0.00017 0.00086 -3.13668 D34 3.13713 0.00000 0.00012 0.00038 0.00050 3.13763 D35 0.00304 -0.00001 0.00091 -0.00019 0.00072 0.00376 D36 0.00903 -0.00006 -0.00071 -0.00457 -0.00528 0.00375 D37 -3.14010 -0.00004 -0.00151 -0.00400 -0.00551 3.13757 D38 1.76206 -0.00002 0.00250 0.00340 0.00591 1.76797 D39 -1.29039 0.00000 0.00772 0.01095 0.01867 -1.27172 D40 -0.35085 0.00005 0.00238 0.00390 0.00629 -0.34456 D41 2.87988 0.00007 0.00760 0.01146 0.01905 2.89893 D42 -2.35891 -0.00003 0.00252 0.00324 0.00577 -2.35314 D43 0.87183 -0.00001 0.00774 0.01079 0.01853 0.89035 D44 -2.20766 0.00006 0.00013 -0.00010 0.00004 -2.20761 D45 0.91580 0.00005 -0.00097 0.00160 0.00065 0.91645 D46 0.84655 0.00003 -0.00511 -0.00757 -0.01269 0.83386 D47 -2.31318 0.00003 -0.00621 -0.00587 -0.01208 -2.32526 D48 -0.10849 0.00001 -0.00706 -0.00923 -0.01630 -0.12478 D49 3.05914 -0.00002 -0.00862 -0.00693 -0.01554 3.04360 D50 3.12300 0.00004 -0.00175 -0.00160 -0.00336 3.11964 D51 0.00744 0.00001 -0.00330 0.00070 -0.00261 0.00484 D52 3.11551 -0.00002 -0.00040 0.00003 -0.00037 3.11513 D53 -0.04318 -0.00001 -0.00132 0.00040 -0.00092 -0.04409 D54 -0.00809 -0.00002 0.00069 -0.00166 -0.00097 -0.00906 D55 3.11641 0.00000 -0.00023 -0.00129 -0.00151 3.11490 D56 -3.10448 0.00001 0.00038 -0.00052 -0.00014 -3.10462 D57 0.04729 0.00000 0.00153 -0.00058 0.00096 0.04824 D58 0.01934 0.00001 -0.00067 0.00116 0.00049 0.01983 D59 -3.11208 0.00000 0.00048 0.00110 0.00158 -3.11049 D60 -0.00442 0.00002 -0.00041 0.00101 0.00060 -0.00382 D61 -3.14084 0.00001 0.00029 0.00071 0.00099 -3.13984 D62 -3.12874 0.00000 0.00050 0.00063 0.00112 -3.12762 D63 0.01803 -0.00001 0.00119 0.00032 0.00152 0.01954 D64 0.00561 -0.00001 0.00010 0.00016 0.00027 0.00588 D65 3.12208 0.00000 -0.00020 0.00021 0.00001 3.12209 D66 -3.14117 0.00000 -0.00060 0.00047 -0.00013 -3.14130 D67 -0.02470 0.00001 -0.00090 0.00051 -0.00039 -0.02508 D68 0.00578 0.00000 -0.00008 -0.00068 -0.00076 0.00502 D69 3.13650 0.00000 0.00043 -0.00091 -0.00048 3.13602 D70 -3.11061 -0.00001 0.00023 -0.00071 -0.00048 -3.11109 D71 0.02011 -0.00002 0.00074 -0.00095 -0.00021 0.01990 D72 -1.48176 0.00001 0.00681 0.00936 0.01617 -1.46559 D73 0.60423 0.00000 0.00691 0.00911 0.01602 0.62025 D74 2.71012 0.00002 0.00653 0.00921 0.01575 2.72586 D75 1.63387 0.00002 0.00648 0.00939 0.01587 1.64975 D76 -2.56333 0.00002 0.00658 0.00915 0.01573 -2.54760 D77 -0.45744 0.00003 0.00621 0.00925 0.01545 -0.44198 D78 -0.01842 0.00000 0.00037 0.00001 0.00038 -0.01805 D79 3.11299 0.00001 -0.00078 0.00007 -0.00071 3.11228 D80 3.13401 0.00001 -0.00015 0.00024 0.00009 3.13411 D81 -0.01776 0.00002 -0.00130 0.00030 -0.00099 -0.01875 D82 -1.13016 -0.00001 0.00884 0.00906 0.01791 -1.11226 D83 0.97842 -0.00004 0.00876 0.00873 0.01748 0.99590 D84 3.08022 -0.00003 0.00777 0.00793 0.01569 3.09591 D85 1.98562 0.00002 0.01035 0.00678 0.01714 2.00276 D86 -2.18899 0.00000 0.01027 0.00644 0.01672 -2.17227 D87 -0.08718 0.00001 0.00928 0.00564 0.01492 -0.07226 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.365373 0.001800 NO RMS Displacement 0.074851 0.001200 NO Predicted change in Energy=-1.334194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048463 -0.248938 -0.020864 2 8 0 0.027141 -0.123888 1.383538 3 6 0 1.233031 -0.021597 2.021817 4 6 0 2.478971 -0.023863 1.412669 5 6 0 3.639564 0.092016 2.188911 6 6 0 3.528692 0.218897 3.568628 7 6 0 2.275189 0.225554 4.181859 8 6 0 1.125807 0.104455 3.418281 9 8 0 -0.095869 0.115959 4.007967 10 1 0 -0.759197 0.023509 3.304369 11 1 0 2.169663 0.325429 5.257101 12 1 0 4.424973 0.313146 4.174373 13 6 0 4.995372 0.036485 1.507680 14 7 0 6.033773 0.819928 2.173158 15 6 0 6.985375 0.141227 2.995028 16 6 0 7.209690 0.531795 4.317767 17 6 0 8.118119 -0.166423 5.102908 18 6 0 8.822206 -1.266480 4.605703 19 6 0 8.590722 -1.643931 3.283277 20 6 0 7.692919 -0.945321 2.481956 21 1 0 7.550217 -1.242210 1.446520 22 1 0 9.126970 -2.492508 2.865542 23 6 0 9.822643 -1.997170 5.463925 24 1 0 10.798695 -1.499771 5.438547 25 1 0 9.498735 -2.029732 6.508223 26 1 0 9.965735 -3.025011 5.119652 27 1 0 8.280101 0.149178 6.130852 28 1 0 6.683300 1.390288 4.718343 29 6 0 6.038841 2.206016 2.118674 30 6 0 5.015746 2.847262 1.199932 31 1 0 5.201635 2.572909 0.156488 32 1 0 3.996297 2.545724 1.455415 33 1 0 5.120676 3.925940 1.308637 34 8 0 6.835369 2.876068 2.747686 35 1 0 5.344719 -0.999072 1.482824 36 1 0 4.896828 0.353518 0.463514 37 1 0 2.564691 -0.110964 0.333120 38 1 0 -0.991284 -0.326832 -0.338660 39 1 0 0.509203 0.629974 -0.487721 40 1 0 0.593826 -1.149612 -0.327590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410120 0.000000 3 C 2.372221 1.368223 0.000000 4 C 2.830732 2.454042 1.386878 0.000000 5 C 4.230291 3.707403 2.415001 1.401055 0.000000 6 C 5.021486 4.141615 2.778583 2.410188 1.389968 7 C 4.779784 3.606443 2.411008 2.787858 2.418925 8 C 3.621226 2.323658 1.406236 2.422807 2.798299 9 O 4.047896 2.638235 2.393677 3.658540 4.154876 10 H 3.432742 2.080780 2.369799 3.750533 4.538506 11 H 5.717193 4.449356 3.385967 3.872639 3.410114 12 H 6.088497 5.226919 3.864460 3.395219 2.146585 13 C 5.185540 4.972368 3.797751 2.518917 1.518345 14 N 6.463756 6.131388 4.876289 3.731883 2.502467 15 C 7.574205 7.147322 5.836361 4.778995 3.441903 16 C 8.409306 7.786438 6.426358 5.579252 4.179860 17 C 9.559246 8.905023 7.544437 6.740785 5.349357 18 C 9.970911 9.436155 8.113061 7.209451 5.877599 19 C 9.264639 8.902497 7.639297 6.593731 5.359581 20 C 8.073832 7.787517 6.541800 5.401640 4.194238 21 H 7.708185 7.606002 6.459697 5.215654 4.198155 22 H 9.786942 9.519116 8.314538 7.238849 6.103213 23 C 11.343449 10.775463 9.462158 8.616040 7.302115 24 H 12.121767 11.591485 10.264549 9.359690 8.021663 25 H 11.623590 10.936440 9.616772 8.903104 7.582094 26 H 11.510160 11.006848 9.740493 8.876951 7.637116 27 H 10.284063 9.524856 8.159321 7.479592 6.089068 28 H 8.316743 7.597243 6.242604 5.532060 4.165077 29 C 6.818288 6.489177 5.297872 4.259517 3.198509 30 C 5.979189 5.809270 4.818172 3.837167 3.234709 31 H 5.877878 5.962697 5.095167 3.966625 3.567301 32 H 5.057166 4.783952 3.814130 2.984441 2.585722 33 H 6.702576 6.507750 5.586184 4.752933 4.203278 34 O 7.968226 7.563901 6.348980 5.400933 4.275084 35 H 5.556447 5.390031 4.260510 3.027948 2.143965 36 H 4.909605 4.978776 3.999054 2.624757 2.150835 37 H 2.544748 2.746398 2.152441 1.086444 2.154185 38 H 1.090016 2.011055 3.257698 3.898924 5.292334 39 H 1.096688 2.074199 2.691886 2.814066 4.153663 40 H 1.096684 2.073933 2.683414 2.801711 4.141369 6 7 8 9 10 6 C 0.000000 7 C 1.395481 0.000000 8 C 2.410302 1.385206 0.000000 9 O 3.652541 2.379951 1.356596 0.000000 10 H 4.300465 3.165171 1.890176 0.971391 0.000000 11 H 2.170080 1.085014 2.125964 2.595544 3.533063 12 H 1.085878 2.151581 3.391124 4.528199 5.264638 13 C 2.536125 3.819211 4.316080 5.672607 6.028542 14 N 2.929848 4.302920 5.113743 6.436972 6.932414 15 C 3.504812 4.858141 5.874950 7.153370 7.751641 16 C 3.769464 4.945862 6.164845 7.323939 8.049129 17 C 4.854413 5.928052 7.197483 8.291455 9.059666 18 C 5.594922 6.728241 7.907211 9.044361 9.755040 19 C 5.401453 6.647434 7.668118 8.892651 9.497461 20 C 4.458368 5.797622 6.716078 8.007512 8.547120 21 H 4.776069 6.120647 6.853786 8.177301 8.608135 22 H 6.259933 7.487820 8.430204 9.652460 10.210739 23 C 6.936636 7.971716 9.178042 10.245096 10.987364 24 H 7.700867 8.786703 10.010983 11.106244 11.851580 25 H 7.024170 7.916937 9.176514 10.144540 10.941007 26 H 7.373204 8.401793 9.530611 10.598934 11.296587 27 H 5.398679 6.313744 7.651402 8.640868 9.471731 28 H 3.556059 4.590845 5.850577 6.934384 7.697932 29 C 3.514521 4.726949 5.499404 6.750736 7.237578 30 C 3.838014 4.824510 5.251255 6.440006 6.764037 31 H 4.470213 5.502524 5.774506 6.995287 7.206948 32 H 3.177806 3.972267 4.248806 5.400473 5.691654 33 H 4.624299 5.481337 5.917205 7.001048 7.333813 34 O 4.320720 5.466015 6.382056 7.566279 8.131692 35 H 3.021917 4.266909 4.771057 6.100790 6.451472 36 H 3.395829 4.551424 4.797216 6.127529 6.337980 37 H 3.392141 3.874255 3.411013 4.542529 4.460340 38 H 5.999575 5.604469 4.333900 4.459933 3.667188 39 H 5.073486 5.008717 3.989138 4.565253 4.044328 40 H 5.066238 5.005317 3.985880 4.568851 4.049446 11 12 13 14 15 11 H 0.000000 12 H 2.501774 0.000000 13 C 4.703857 2.741012 0.000000 14 N 4.968559 2.617237 1.461136 0.000000 15 C 5.323719 2.824194 2.486622 1.428864 0.000000 16 C 5.130965 2.796965 3.611803 2.462752 1.397318 17 C 5.970747 3.838162 4.766380 3.728380 2.412657 18 C 6.871304 4.692219 5.093144 4.248026 2.819549 19 C 7.000311 4.688034 4.347768 3.720342 2.418060 20 C 6.310514 3.889407 3.031488 2.442176 1.394434 21 H 6.777047 4.430289 2.857627 2.660829 2.151934 22 H 7.878099 5.629699 5.030874 4.584701 3.397021 23 C 8.000334 6.011268 6.564311 5.755061 4.326463 24 H 8.821817 6.746045 7.175678 6.224809 4.817163 25 H 7.799191 6.056318 7.039528 6.238534 4.834519 26 H 8.486641 6.537346 6.864664 6.239047 4.839590 27 H 6.175107 4.326280 5.672376 4.599916 3.392605 28 H 4.668737 2.560503 3.871723 2.687966 2.149702 29 C 5.325117 3.226984 2.483748 1.387168 2.434600 30 C 5.560616 3.951969 2.827648 2.468529 3.797952 31 H 6.345098 4.674733 2.881268 2.798634 4.141511 32 H 4.766458 3.544136 2.701325 2.764930 4.133594 33 H 6.104303 4.663553 3.896559 3.350889 4.543685 34 O 5.879774 3.796579 3.603669 2.280428 2.750097 35 H 5.106902 3.132457 1.093179 2.064005 2.505752 36 H 5.515133 3.740956 1.095675 2.105484 3.288717 37 H 4.959040 4.289027 2.703617 4.035695 5.166411 38 H 6.459843 7.079046 6.275430 7.548226 8.657924 39 H 5.987725 6.096618 4.945661 6.134919 7.369479 40 H 5.987301 6.089748 4.914128 6.302845 7.318331 16 17 18 19 20 16 C 0.000000 17 C 1.388956 0.000000 18 C 2.432470 1.397526 0.000000 19 C 2.776905 2.391117 1.394583 0.000000 20 C 2.405324 2.767104 2.426671 1.391481 0.000000 21 H 3.392213 3.853440 3.405727 2.148885 1.086570 22 H 3.864108 3.381458 2.150392 1.087266 2.144161 23 C 3.812725 2.527325 1.507093 2.529354 3.812381 24 H 4.273683 3.012633 2.157444 3.088870 4.323735 25 H 4.074217 2.711629 2.158663 3.372477 4.543979 26 H 4.570523 3.403747 2.159684 2.677745 4.055644 27 H 2.139965 1.087433 2.150359 3.379409 3.854497 28 H 1.083770 2.151731 3.412627 3.860590 3.387599 29 C 3.001652 4.342524 5.098103 4.763453 3.577551 30 C 4.460456 5.825825 6.558299 6.106684 4.816070 31 H 5.051204 6.362144 6.902532 6.248556 4.898187 32 H 4.751301 6.135907 6.909892 6.480974 5.187118 33 H 4.993902 6.334713 7.178662 6.853020 5.632255 34 O 2.846205 4.055769 4.955850 4.878371 3.925432 35 H 3.722710 4.635737 4.681537 3.767494 2.552489 36 H 4.498486 5.671951 5.932176 5.058232 3.684999 37 H 6.153581 7.320827 7.664638 6.882330 5.622488 38 H 9.469716 10.612145 11.028791 10.328021 9.151710 39 H 8.246143 9.475493 9.932044 9.203369 7.931350 40 H 8.256883 9.331235 9.594648 8.788234 7.637566 21 22 23 24 25 21 H 0.000000 22 H 2.462320 0.000000 23 C 4.676904 2.735126 0.000000 24 H 5.153176 3.224988 1.095777 0.000000 25 H 5.480670 3.690731 1.093862 1.764925 0.000000 26 H 4.743944 2.463352 1.093369 1.766882 1.771100 27 H 4.940815 4.284617 2.725993 3.088953 2.524902 28 H 4.287938 4.947777 4.678273 5.080119 4.777749 29 C 3.824435 5.671902 6.570741 6.885537 7.012886 30 C 4.817482 6.941870 8.047138 8.384811 8.488829 31 H 4.662097 6.957418 8.390961 8.707120 8.943931 32 H 5.194118 7.327758 8.405495 8.860247 8.760279 33 H 5.712395 7.724689 8.628913 8.873240 9.037318 34 O 4.377699 5.838401 6.328523 6.488193 6.730678 35 H 2.219156 4.295076 6.074304 6.756056 6.600965 36 H 3.248556 5.635929 7.402263 7.938366 7.962156 37 H 5.232098 7.426198 9.086298 9.787389 9.481273 38 H 8.773940 10.832180 12.385517 13.181635 12.642000 39 H 7.538052 9.760131 11.360640 12.063586 11.697390 40 H 7.179653 9.209452 10.928452 11.726479 11.260566 26 27 28 29 30 26 H 0.000000 27 H 3.733546 0.000000 28 H 5.516366 2.466842 0.000000 29 C 7.196528 5.035017 2.799825 0.000000 30 C 8.622656 6.499972 4.157250 1.517237 0.000000 31 H 8.869405 7.144539 4.940085 2.164647 1.094806 32 H 8.949520 6.778946 4.381976 2.174235 1.093376 33 H 9.290541 6.891999 4.527407 2.111238 1.089207 34 O 7.088593 4.579191 2.472682 1.216175 2.389017 35 H 6.219706 5.615969 4.239036 3.340464 3.870728 36 H 7.667327 6.603560 4.729687 2.734135 2.602924 37 H 9.283212 8.145384 6.200555 4.541621 3.938291 38 H 12.535135 11.315465 9.349921 7.866160 6.966100 39 H 11.585661 10.218782 8.111760 6.313010 5.298440 40 H 11.001012 10.123100 8.306276 6.847820 6.153187 31 32 33 34 35 31 H 0.000000 32 H 1.772227 0.000000 33 H 1.778959 1.786272 0.000000 34 O 3.078197 3.136785 2.472502 0.000000 35 H 3.812962 3.792699 4.933181 4.340348 0.000000 36 H 2.261164 2.569161 3.677844 3.916457 1.751884 37 H 3.766675 3.219787 4.876606 5.743795 3.136736 38 H 6.856086 6.028785 7.625989 9.002256 6.626813 39 H 5.119464 4.427832 5.946089 7.452058 5.469831 40 H 5.943349 5.330237 6.995058 8.038674 5.086379 36 37 38 39 40 36 H 0.000000 37 H 2.381515 0.000000 38 H 5.981323 3.625306 0.000000 39 H 4.498058 2.334052 1.785822 0.000000 40 H 4.626130 2.323712 1.785962 1.788779 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.209589 0.411373 1.656821 2 8 0 4.856121 -0.458000 0.604352 3 6 0 3.535765 -0.507218 0.249009 4 6 0 2.509743 0.225719 0.826515 5 6 0 1.196143 0.080818 0.361312 6 6 0 0.935347 -0.793766 -0.687068 7 6 0 1.967886 -1.528395 -1.271490 8 6 0 3.266809 -1.392758 -0.809755 9 8 0 4.275771 -2.099882 -1.377491 10 1 0 5.095474 -1.859292 -0.915101 11 1 0 1.783040 -2.214238 -2.091676 12 1 0 -0.080389 -0.906636 -1.054043 13 6 0 0.079894 0.854225 1.040432 14 7 0 -1.026101 1.212909 0.155537 15 6 0 -2.223824 0.435209 0.203417 16 6 0 -2.766111 -0.132284 -0.952600 17 6 0 -3.914188 -0.909766 -0.871118 18 6 0 -4.551195 -1.149683 0.349431 19 6 0 -4.000947 -0.575212 1.494888 20 6 0 -2.858571 0.216236 1.425544 21 1 0 -2.464761 0.675078 2.328325 22 1 0 -4.476365 -0.738930 2.458902 23 6 0 -5.810336 -1.975184 0.416081 24 1 0 -6.692977 -1.362493 0.200950 25 1 0 -5.789564 -2.787918 -0.315742 26 1 0 -5.945665 -2.413936 1.408371 27 1 0 -4.322713 -1.345650 -1.779756 28 1 0 -2.294531 0.052430 -1.910749 29 6 0 -0.890934 2.206765 -0.802699 30 6 0 0.398426 3.005674 -0.766608 31 1 0 0.481867 3.570502 0.167526 32 1 0 1.277182 2.361131 -0.855061 33 1 0 0.365488 3.703019 -1.602669 34 8 0 -1.765588 2.449348 -1.612154 35 1 0 -0.341204 0.247441 1.846366 36 1 0 0.489218 1.753690 1.513634 37 1 0 2.715886 0.918160 1.637929 38 1 0 6.285186 0.303598 1.796866 39 1 0 4.975819 1.452422 1.403265 40 1 0 4.690298 0.138995 2.583569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5720569 0.1496055 0.1386158 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1619.9139209771 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.62D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.017574 0.000068 -0.001563 Ang= -2.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.278075754 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000163777 -0.000066214 -0.000966027 2 8 0.000438257 0.000036806 0.000631037 3 6 -0.000387667 -0.000037724 0.000139285 4 6 0.000072915 0.000048702 -0.000076908 5 6 0.000293609 -0.000214573 0.000421113 6 6 -0.000270576 -0.000012501 -0.000160621 7 6 -0.000144425 0.000022023 0.000167120 8 6 -0.000151355 0.000126263 -0.000147390 9 8 0.000162469 -0.000220471 -0.000692666 10 1 0.000281143 0.000106380 0.000418642 11 1 0.000174297 -0.000014886 -0.000111475 12 1 0.000040328 -0.000002635 -0.000013598 13 6 0.000100539 0.000111856 -0.000176975 14 7 -0.000613423 0.000877926 -0.000161336 15 6 0.000517822 -0.000456298 0.000502115 16 6 0.000073324 -0.000253682 -0.000164909 17 6 -0.000047649 -0.000019940 0.000074666 18 6 -0.000216145 0.000369174 -0.000256467 19 6 -0.000126732 -0.000086444 -0.000048026 20 6 0.000156361 0.000060644 0.000136536 21 1 -0.000147867 0.000086088 0.000022649 22 1 0.000053601 0.000087593 0.000072823 23 6 -0.000047420 -0.000123903 0.000073427 24 1 -0.000000373 0.000027473 0.000008012 25 1 0.000030401 -0.000024638 -0.000012828 26 1 0.000045391 0.000017707 0.000001250 27 1 0.000029401 -0.000030567 -0.000083651 28 1 -0.000078179 -0.000010244 -0.000090800 29 6 0.001231211 -0.000125178 0.000599495 30 6 0.000135926 0.000261934 0.000380107 31 1 0.000020746 -0.000019440 -0.000080389 32 1 -0.000154680 -0.000020792 -0.000125259 33 1 -0.000080163 -0.000100368 -0.000068953 34 8 -0.000936425 -0.000446353 -0.000838162 35 1 -0.000071259 -0.000018761 0.000047313 36 1 -0.000033272 0.000048750 0.000029633 37 1 -0.000082770 -0.000001793 0.000152903 38 1 0.000073590 0.000022450 0.000086289 39 1 -0.000061173 -0.000070215 0.000142406 40 1 -0.000115999 0.000065853 0.000169618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231211 RMS 0.000284375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291505 RMS 0.000171019 Search for a local minimum. Step number 8 out of a maximum of 206 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 1 2 3 4 5 6 7 8 DE= -2.01D-07 DEPred=-1.33D-05 R= 1.50D-02 Trust test= 1.50D-02 RLast= 1.91D-01 DXMaxT set to 2.30D-01 ITU= -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00111 0.00590 0.00681 0.01036 0.01213 Eigenvalues --- 0.01352 0.01468 0.01507 0.01548 0.01888 Eigenvalues --- 0.01982 0.02030 0.02054 0.02078 0.02086 Eigenvalues --- 0.02095 0.02104 0.02117 0.02119 0.02124 Eigenvalues --- 0.02126 0.02132 0.02137 0.02142 0.02154 Eigenvalues --- 0.02163 0.02177 0.02287 0.04180 0.05547 Eigenvalues --- 0.06535 0.07120 0.07168 0.07190 0.07589 Eigenvalues --- 0.10108 0.10297 0.10593 0.13478 0.14998 Eigenvalues --- 0.15962 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16056 0.16217 0.16258 Eigenvalues --- 0.16559 0.22024 0.22391 0.22843 0.22984 Eigenvalues --- 0.23346 0.24008 0.24401 0.24590 0.24829 Eigenvalues --- 0.24953 0.24971 0.24991 0.25084 0.25332 Eigenvalues --- 0.26097 0.29193 0.30661 0.31724 0.33457 Eigenvalues --- 0.34125 0.34174 0.34248 0.34274 0.34338 Eigenvalues --- 0.34370 0.34387 0.34482 0.34570 0.34847 Eigenvalues --- 0.34923 0.34932 0.34977 0.35045 0.35169 Eigenvalues --- 0.35206 0.35378 0.35864 0.36146 0.40394 Eigenvalues --- 0.40548 0.41792 0.41880 0.41972 0.44419 Eigenvalues --- 0.44781 0.45402 0.45612 0.45961 0.46104 Eigenvalues --- 0.46461 0.46646 0.46923 0.47960 0.50577 Eigenvalues --- 0.51733 0.55950 0.58570 0.92696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.17675953D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55548 0.05490 0.09223 0.23897 0.05842 Iteration 1 RMS(Cart)= 0.03831505 RMS(Int)= 0.00022510 Iteration 2 RMS(Cart)= 0.00054217 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66474 0.00058 0.00022 0.00061 0.00083 2.66557 R2 2.05983 -0.00010 -0.00020 -0.00004 -0.00024 2.05960 R3 2.07244 -0.00014 -0.00011 -0.00016 -0.00027 2.07217 R4 2.07243 -0.00016 -0.00017 -0.00019 -0.00036 2.07207 R5 2.58557 -0.00018 -0.00054 -0.00001 -0.00055 2.58502 R6 2.62082 0.00004 0.00044 -0.00027 0.00017 2.62099 R7 2.65740 -0.00031 -0.00052 -0.00040 -0.00093 2.65647 R8 2.64761 0.00013 -0.00026 0.00015 -0.00012 2.64749 R9 2.05308 -0.00016 -0.00015 -0.00009 -0.00024 2.05284 R10 2.62666 -0.00025 0.00044 -0.00026 0.00018 2.62683 R11 2.86926 -0.00011 -0.00072 0.00027 -0.00045 2.86881 R12 2.63708 -0.00023 -0.00069 -0.00008 -0.00076 2.63631 R13 2.05201 0.00002 0.00035 -0.00021 0.00014 2.05216 R14 2.61766 -0.00009 0.00045 -0.00030 0.00015 2.61781 R15 2.05038 -0.00013 -0.00016 -0.00010 -0.00026 2.05012 R16 2.56360 -0.00052 -0.00092 0.00001 -0.00091 2.56269 R17 1.83566 -0.00050 -0.00067 -0.00006 -0.00073 1.83493 R18 2.76115 -0.00010 0.00079 -0.00027 0.00053 2.76167 R19 2.06581 -0.00001 -0.00007 0.00004 -0.00003 2.06577 R20 2.07053 -0.00001 -0.00032 0.00012 -0.00021 2.07032 R21 2.70016 0.00049 0.00075 0.00021 0.00097 2.70113 R22 2.62137 -0.00045 -0.00099 -0.00041 -0.00140 2.61997 R23 2.64055 -0.00036 -0.00045 -0.00033 -0.00078 2.63977 R24 2.63510 -0.00026 -0.00031 -0.00026 -0.00057 2.63453 R25 2.62475 -0.00021 -0.00016 -0.00015 -0.00031 2.62444 R26 2.04803 0.00000 0.00008 0.00002 0.00010 2.04813 R27 2.64094 -0.00020 -0.00014 -0.00022 -0.00035 2.64059 R28 2.05495 -0.00008 -0.00017 -0.00005 -0.00021 2.05474 R29 2.63538 -0.00009 -0.00001 -0.00013 -0.00014 2.63524 R30 2.84799 0.00011 0.00027 0.00004 0.00031 2.84830 R31 2.62952 -0.00016 -0.00021 -0.00010 -0.00031 2.62921 R32 2.05464 -0.00007 -0.00013 -0.00004 -0.00017 2.05446 R33 2.05332 -0.00003 -0.00003 -0.00003 -0.00005 2.05327 R34 2.07072 0.00001 0.00006 -0.00003 0.00002 2.07074 R35 2.06710 -0.00001 -0.00010 0.00002 -0.00008 2.06702 R36 2.06617 -0.00001 0.00000 0.00000 0.00000 2.06617 R37 2.86716 0.00003 0.00065 -0.00041 0.00024 2.86740 R38 2.29824 -0.00129 -0.00102 -0.00014 -0.00116 2.29708 R39 2.06888 0.00009 0.00038 -0.00002 0.00036 2.06925 R40 2.06618 0.00012 0.00002 0.00013 0.00015 2.06633 R41 2.05830 -0.00011 -0.00019 -0.00004 -0.00023 2.05808 A1 1.85697 -0.00005 -0.00017 -0.00007 -0.00024 1.85673 A2 1.93826 -0.00008 -0.00042 -0.00041 -0.00083 1.93744 A3 1.93789 -0.00015 0.00012 -0.00076 -0.00064 1.93725 A4 1.91124 0.00006 0.00013 0.00039 0.00053 1.91177 A5 1.91147 0.00006 -0.00004 0.00042 0.00038 1.91184 A6 1.90732 0.00015 0.00037 0.00043 0.00080 1.90812 A7 2.04644 0.00066 0.00091 -0.00013 0.00078 2.04722 A8 2.19786 0.00032 0.00022 0.00022 0.00043 2.19829 A9 1.98533 -0.00021 0.00021 -0.00035 -0.00014 1.98519 A10 2.09997 -0.00011 -0.00044 0.00014 -0.00030 2.09967 A11 2.09521 -0.00004 0.00038 -0.00017 0.00021 2.09543 A12 2.10302 -0.00005 -0.00030 -0.00025 -0.00055 2.10247 A13 2.08495 0.00009 -0.00009 0.00042 0.00033 2.08528 A14 2.08453 -0.00003 -0.00040 -0.00004 -0.00044 2.08409 A15 2.08070 0.00015 0.00203 -0.00049 0.00154 2.08224 A16 2.11756 -0.00012 -0.00162 0.00053 -0.00109 2.11646 A17 2.10399 0.00009 0.00034 0.00009 0.00043 2.10442 A18 2.08956 -0.00008 -0.00053 0.00009 -0.00044 2.08913 A19 2.08963 -0.00001 0.00019 -0.00018 0.00000 2.08964 A20 2.09749 -0.00009 -0.00027 -0.00014 -0.00041 2.09708 A21 2.12150 -0.00012 -0.00002 -0.00035 -0.00037 2.12113 A22 2.06419 0.00021 0.00029 0.00049 0.00078 2.06498 A23 2.08515 0.00018 0.00039 0.00012 0.00051 2.08566 A24 2.09565 -0.00011 -0.00021 -0.00011 -0.00033 2.09532 A25 2.10236 -0.00007 -0.00017 0.00000 -0.00017 2.10218 A26 1.87475 0.00015 0.00055 -0.00010 0.00045 1.87520 A27 1.99396 -0.00029 -0.00032 0.00015 -0.00017 1.99379 A28 1.90732 -0.00010 0.00008 -0.00041 -0.00033 1.90699 A29 1.91419 0.00018 0.00040 0.00028 0.00068 1.91487 A30 1.86624 0.00014 -0.00035 0.00011 -0.00024 1.86600 A31 1.92071 0.00007 0.00003 -0.00037 -0.00034 1.92036 A32 1.85581 0.00001 0.00018 0.00025 0.00042 1.85623 A33 2.07212 -0.00028 -0.00023 -0.00005 -0.00026 2.07186 A34 2.11821 0.00003 0.00174 -0.00065 0.00111 2.11932 A35 2.08838 0.00026 -0.00092 0.00053 -0.00038 2.08801 A36 2.11605 -0.00019 -0.00181 0.00022 -0.00159 2.11446 A37 2.09025 0.00006 0.00114 -0.00026 0.00087 2.09112 A38 2.07676 0.00013 0.00067 0.00003 0.00071 2.07746 A39 2.09392 0.00004 0.00000 0.00006 0.00006 2.09398 A40 2.08671 -0.00014 -0.00100 -0.00006 -0.00106 2.08565 A41 2.10242 0.00010 0.00101 0.00000 0.00102 2.10344 A42 2.12245 -0.00014 -0.00066 -0.00006 -0.00072 2.12172 A43 2.07817 0.00010 0.00068 0.00002 0.00070 2.07887 A44 2.08256 0.00004 -0.00001 0.00004 0.00003 2.08259 A45 2.05645 0.00013 0.00069 0.00002 0.00072 2.05717 A46 2.11003 -0.00006 0.00006 -0.00011 -0.00006 2.10997 A47 2.11642 -0.00007 -0.00074 0.00010 -0.00064 2.11579 A48 2.11448 -0.00010 -0.00025 -0.00003 -0.00028 2.11419 A49 2.08713 -0.00003 -0.00033 -0.00008 -0.00041 2.08673 A50 2.08152 0.00013 0.00057 0.00011 0.00069 2.08221 A51 2.10215 -0.00006 -0.00045 -0.00002 -0.00047 2.10168 A52 2.09081 -0.00013 -0.00042 -0.00029 -0.00071 2.09010 A53 2.09017 0.00019 0.00088 0.00031 0.00120 2.09136 A54 1.93695 -0.00004 -0.00020 -0.00006 -0.00026 1.93668 A55 1.94069 0.00005 0.00028 0.00004 0.00032 1.94101 A56 1.94265 0.00004 0.00015 0.00004 0.00019 1.94284 A57 1.87484 -0.00002 -0.00006 0.00000 -0.00006 1.87478 A58 1.87848 -0.00001 -0.00022 0.00003 -0.00020 1.87828 A59 1.88744 -0.00003 0.00004 -0.00005 0.00000 1.88743 A60 2.03044 -0.00008 0.00008 -0.00025 -0.00017 2.03028 A61 2.13247 0.00041 0.00077 0.00018 0.00095 2.13342 A62 2.11996 -0.00033 -0.00082 0.00006 -0.00076 2.11920 A63 1.93555 -0.00009 -0.00100 -0.00011 -0.00111 1.93444 A64 1.95053 0.00019 0.00186 -0.00024 0.00162 1.95215 A65 1.86833 0.00012 0.00026 0.00037 0.00062 1.86895 A66 1.88799 -0.00009 -0.00027 -0.00020 -0.00047 1.88752 A67 1.90386 -0.00005 -0.00090 0.00013 -0.00076 1.90309 A68 1.91731 -0.00008 0.00000 0.00007 0.00007 1.91738 D1 3.13156 0.00003 0.00276 0.00031 0.00307 3.13464 D2 -1.07305 0.00003 0.00259 0.00052 0.00311 -1.06995 D3 1.05293 0.00007 0.00285 0.00027 0.00312 1.05605 D4 0.00508 0.00004 0.00058 0.00061 0.00119 0.00627 D5 3.13778 0.00003 -0.00001 0.00075 0.00074 3.13852 D6 3.13860 -0.00001 -0.00080 -0.00017 -0.00097 3.13762 D7 0.00144 -0.00001 -0.00068 0.00012 -0.00056 0.00088 D8 0.00642 0.00000 -0.00018 -0.00031 -0.00049 0.00593 D9 -3.13073 0.00000 -0.00006 -0.00002 -0.00008 -3.13081 D10 -3.13403 0.00001 0.00069 0.00012 0.00081 -3.13322 D11 -0.00013 0.00005 0.00120 0.00072 0.00193 0.00179 D12 -0.00077 0.00000 0.00014 0.00025 0.00039 -0.00038 D13 3.13313 0.00004 0.00065 0.00085 0.00150 3.13463 D14 -0.00846 -0.00001 0.00026 0.00009 0.00035 -0.00810 D15 3.10294 0.00001 0.00073 0.00003 0.00076 3.10370 D16 3.12875 -0.00001 0.00014 -0.00020 -0.00006 3.12869 D17 -0.04304 0.00001 0.00061 -0.00026 0.00035 -0.04269 D18 0.00490 0.00001 -0.00031 0.00020 -0.00011 0.00480 D19 -3.13720 0.00000 -0.00072 -0.00013 -0.00084 -3.13804 D20 -3.10583 -0.00001 -0.00085 0.00028 -0.00057 -3.10641 D21 0.03525 -0.00002 -0.00126 -0.00005 -0.00131 0.03394 D22 2.60746 0.00001 -0.04509 0.01116 -0.03393 2.57353 D23 -1.58610 -0.00007 -0.04570 0.01110 -0.03460 -1.62070 D24 0.44189 -0.00002 -0.04522 0.01132 -0.03389 0.40800 D25 -0.56492 0.00003 -0.04460 0.01109 -0.03350 -0.59842 D26 1.52471 -0.00005 -0.04520 0.01104 -0.03417 1.49054 D27 -2.73049 0.00000 -0.04472 0.01126 -0.03346 -2.76395 D28 0.00073 -0.00001 0.00027 -0.00027 0.00000 0.00073 D29 -3.13967 -0.00002 0.00045 -0.00074 -0.00028 -3.13996 D30 -3.14036 0.00000 0.00068 0.00006 0.00074 -3.13962 D31 0.00243 -0.00001 0.00086 -0.00041 0.00045 0.00288 D32 -0.00281 0.00001 -0.00018 0.00004 -0.00014 -0.00295 D33 -3.13668 -0.00004 -0.00070 -0.00057 -0.00126 -3.13794 D34 3.13763 0.00001 -0.00036 0.00049 0.00014 3.13776 D35 0.00376 -0.00003 -0.00088 -0.00011 -0.00099 0.00277 D36 0.00375 -0.00007 0.00259 -0.00204 0.00056 0.00431 D37 3.13757 -0.00003 0.00312 -0.00143 0.00169 3.13926 D38 1.76797 -0.00022 -0.00439 -0.00476 -0.00916 1.75881 D39 -1.27172 -0.00021 -0.01177 -0.00292 -0.01468 -1.28640 D40 -0.34456 -0.00001 -0.00404 -0.00441 -0.00846 -0.35302 D41 2.89893 0.00000 -0.01142 -0.00257 -0.01398 2.88495 D42 -2.35314 -0.00013 -0.00407 -0.00457 -0.00865 -2.36179 D43 0.89035 -0.00013 -0.01145 -0.00273 -0.01417 0.87618 D44 -2.20761 0.00014 0.00035 0.00320 0.00354 -2.20407 D45 0.91645 0.00009 0.00029 0.00224 0.00252 0.91897 D46 0.83386 0.00012 0.00772 0.00132 0.00905 0.84291 D47 -2.32526 0.00007 0.00766 0.00036 0.00803 -2.31724 D48 -0.12478 0.00001 0.01108 -0.00288 0.00820 -0.11658 D49 3.04360 0.00001 0.00941 -0.00243 0.00699 3.05058 D50 3.11964 0.00004 0.00360 -0.00098 0.00262 3.12226 D51 0.00484 0.00004 0.00194 -0.00053 0.00141 0.00624 D52 3.11513 -0.00006 0.00014 -0.00120 -0.00106 3.11407 D53 -0.04409 -0.00002 0.00099 -0.00099 0.00001 -0.04409 D54 -0.00906 0.00000 0.00019 -0.00024 -0.00005 -0.00911 D55 3.11490 0.00003 0.00105 -0.00003 0.00102 3.11592 D56 -3.10462 0.00005 0.00000 0.00102 0.00102 -3.10360 D57 0.04824 0.00002 -0.00108 0.00069 -0.00040 0.04784 D58 0.01983 -0.00001 -0.00009 0.00008 -0.00001 0.01983 D59 -3.11049 -0.00004 -0.00117 -0.00025 -0.00142 -3.11191 D60 -0.00382 0.00002 0.00005 0.00029 0.00034 -0.00348 D61 -3.13984 0.00001 -0.00058 0.00040 -0.00018 -3.14002 D62 -3.12762 -0.00002 -0.00079 0.00008 -0.00071 -3.12833 D63 0.01954 -0.00003 -0.00143 0.00019 -0.00124 0.01831 D64 0.00588 -0.00001 -0.00040 -0.00018 -0.00057 0.00531 D65 3.12209 0.00001 0.00009 0.00039 0.00048 3.12257 D66 -3.14130 0.00000 0.00024 -0.00029 -0.00005 -3.14135 D67 -0.02508 0.00002 0.00073 0.00027 0.00101 -0.02408 D68 0.00502 0.00000 0.00050 0.00001 0.00051 0.00554 D69 3.13602 -0.00001 0.00014 -0.00008 0.00005 3.13608 D70 -3.11109 -0.00003 0.00000 -0.00055 -0.00055 -3.11164 D71 0.01990 -0.00004 -0.00037 -0.00064 -0.00101 0.01889 D72 -1.46559 0.00001 -0.01020 0.00405 -0.00615 -1.47174 D73 0.62025 -0.00001 -0.01022 0.00403 -0.00619 0.61406 D74 2.72586 0.00002 -0.00988 0.00403 -0.00585 2.72001 D75 1.64975 0.00004 -0.00967 0.00463 -0.00505 1.64470 D76 -2.54760 0.00002 -0.00970 0.00461 -0.00509 -2.55268 D77 -0.44198 0.00005 -0.00935 0.00461 -0.00474 -0.44673 D78 -0.01805 0.00001 -0.00026 0.00003 -0.00023 -0.01828 D79 3.11228 0.00004 0.00081 0.00036 0.00117 3.11345 D80 3.13411 0.00002 0.00011 0.00013 0.00024 3.13434 D81 -0.01875 0.00005 0.00118 0.00046 0.00164 -0.01711 D82 -1.11226 -0.00003 -0.01282 0.00146 -0.01136 -1.12362 D83 0.99590 -0.00008 -0.01260 0.00097 -0.01163 0.98427 D84 3.09591 0.00001 -0.01133 0.00114 -0.01019 3.08572 D85 2.00276 -0.00002 -0.01115 0.00102 -0.01013 1.99263 D86 -2.17227 -0.00007 -0.01093 0.00053 -0.01040 -2.18267 D87 -0.07226 0.00002 -0.00966 0.00070 -0.00896 -0.08122 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.181314 0.001800 NO RMS Displacement 0.038402 0.001200 NO Predicted change in Energy=-1.038587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038576 -0.177222 -0.015057 2 8 0 0.025625 -0.090235 1.392756 3 6 0 1.234974 -0.018246 2.027997 4 6 0 2.478539 -0.015792 1.413814 5 6 0 3.643326 0.067528 2.187838 6 6 0 3.538744 0.157113 3.571061 7 6 0 2.288253 0.158733 4.189534 8 6 0 1.134880 0.069834 3.427405 9 8 0 -0.083862 0.075152 4.022120 10 1 0 -0.750784 0.007356 3.319648 11 1 0 2.188531 0.229482 5.267496 12 1 0 4.438461 0.225256 4.175347 13 6 0 4.996567 0.018856 1.501531 14 7 0 6.032744 0.810355 2.161532 15 6 0 6.984979 0.140223 2.990557 16 6 0 7.202365 0.541257 4.310883 17 6 0 8.109757 -0.147846 5.104936 18 6 0 8.819446 -1.248649 4.617979 19 6 0 8.594625 -1.636917 3.297615 20 6 0 7.697798 -0.947290 2.487753 21 1 0 7.558425 -1.252036 1.454177 22 1 0 9.135875 -2.486560 2.888832 23 6 0 9.818613 -1.970522 5.485382 24 1 0 10.794733 -1.473458 5.455900 25 1 0 9.493574 -1.992068 6.529570 26 1 0 9.962275 -3.001932 5.152194 27 1 0 8.266934 0.175499 6.131099 28 1 0 6.670081 1.400462 4.702180 29 6 0 6.039905 2.194947 2.090563 30 6 0 5.014026 2.826792 1.168211 31 1 0 5.203162 2.548192 0.126275 32 1 0 3.995320 2.521694 1.422773 33 1 0 5.113439 3.906457 1.270936 34 8 0 6.838409 2.871742 2.708571 35 1 0 5.352193 -1.014582 1.478333 36 1 0 4.892750 0.332888 0.457083 37 1 0 2.558600 -0.073666 0.331997 38 1 0 -1.003600 -0.232080 -0.329260 39 1 0 0.509385 0.707890 -0.459273 40 1 0 0.569907 -1.076650 -0.348238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410558 0.000000 3 C 2.372912 1.367932 0.000000 4 C 2.832164 2.454133 1.386967 0.000000 5 C 4.231651 3.707398 2.415173 1.400994 0.000000 6 C 5.022270 4.141038 2.778336 2.409906 1.390061 7 C 4.780429 3.606028 2.411008 2.787703 2.418952 8 C 3.621252 2.322900 1.405745 2.422250 2.798004 9 O 4.046910 2.636834 2.392609 3.657516 4.154103 10 H 3.431824 2.079723 2.369020 3.749835 4.537931 11 H 5.717787 4.449044 3.386000 3.872354 3.409832 12 H 6.089374 5.226420 3.864290 3.394918 2.146465 13 C 5.188465 4.973329 3.798437 2.519794 1.518107 14 N 6.453131 6.122708 4.870627 3.724779 2.502360 15 C 7.575421 7.144137 5.832168 4.776868 3.437483 16 C 8.399396 7.773020 6.413608 5.569367 4.171151 17 C 9.558198 8.895886 7.533059 6.734422 5.338994 18 C 9.985823 9.437970 8.108398 7.210667 5.867719 19 C 9.290343 8.913387 7.641759 6.601762 5.352766 20 C 8.094489 7.797166 6.545425 5.409409 4.190292 21 H 7.737055 7.622115 6.468194 5.228305 4.196130 22 H 9.824788 9.538200 8.322129 7.252620 6.097774 23 C 11.363093 10.779039 9.457470 8.618313 7.291201 24 H 12.136990 11.592935 10.259491 9.360681 8.012335 25 H 11.641426 10.938276 9.610651 8.904344 7.570864 26 H 11.539466 11.015823 9.738006 8.882501 7.624835 27 H 10.276455 9.510083 8.143798 7.469597 6.077723 28 H 8.289649 7.571213 6.221284 5.512545 4.154501 29 C 6.787988 6.471519 5.290510 4.246020 3.206083 30 C 5.931216 5.783045 4.807775 3.816975 3.245304 31 H 5.841301 5.947450 5.094081 3.956683 3.582851 32 H 5.000733 4.752006 3.799618 2.956271 2.594640 33 H 6.639612 6.471031 5.569463 4.727277 4.211807 34 O 7.934233 7.544448 6.341426 5.387273 4.282912 35 H 5.582644 5.406854 4.271569 3.042965 2.143499 36 H 4.903686 4.974276 3.996296 2.620177 2.151043 37 H 2.545917 2.746169 2.152085 1.086318 2.154230 38 H 1.089892 2.011160 3.257852 3.900049 5.293342 39 H 1.096545 2.073895 2.690774 2.812426 4.151969 40 H 1.096491 2.073720 2.684963 2.805909 4.145688 6 7 8 9 10 6 C 0.000000 7 C 1.395077 0.000000 8 C 2.409733 1.385284 0.000000 9 O 3.651499 2.379483 1.356115 0.000000 10 H 4.299499 3.164706 1.889774 0.971004 0.000000 11 H 2.169379 1.084875 2.126406 2.595871 3.533133 12 H 1.085954 2.151284 3.390755 4.527407 5.263836 13 C 2.535215 3.818362 4.315578 5.671622 6.028079 14 N 2.938287 4.307971 5.112717 6.435462 6.928369 15 C 3.494825 4.847383 5.866809 7.144009 7.743900 16 C 3.757263 4.930472 6.149565 7.306828 8.032445 17 C 4.831142 5.901005 7.177074 8.267865 9.039941 18 C 5.563993 6.694832 7.887231 9.020886 9.739226 19 C 5.371708 6.617417 7.653602 8.875371 9.488982 20 C 4.437453 5.777761 6.707412 7.997118 8.542947 21 H 4.756546 6.103045 6.848569 8.170698 8.608659 22 H 6.227545 7.455154 8.416717 9.635883 10.205451 23 C 6.901319 7.932167 9.154536 10.216894 10.968799 24 H 7.672077 8.753739 9.990461 11.081415 11.834499 25 H 6.987972 7.875174 9.151100 10.113752 10.920081 26 H 7.330845 8.355066 9.504396 10.567420 11.277574 27 H 5.376794 6.286063 7.628061 8.613573 9.447315 28 H 3.553958 4.583134 5.833873 6.916261 7.676026 29 C 3.549711 4.756758 5.510220 6.762024 7.239452 30 C 3.882954 4.865878 5.268068 6.457923 6.768378 31 H 4.511551 5.542227 5.795742 7.017560 7.218237 32 H 3.227204 4.019033 4.267585 5.420507 5.696098 33 H 4.672025 5.526782 5.932871 7.018536 7.334121 34 O 4.359000 5.500690 6.395126 7.580511 8.134739 35 H 3.006822 4.256173 4.770803 6.099923 6.456092 36 H 3.400160 4.554659 4.797248 6.127200 6.336381 37 H 3.391972 3.873975 3.410149 4.541118 4.459220 38 H 5.999739 5.604331 4.333219 4.458119 3.665485 39 H 5.071880 5.007729 3.988060 4.564557 4.044629 40 H 5.069228 5.007021 3.986113 4.566628 4.046317 11 12 13 14 15 11 H 0.000000 12 H 2.500998 0.000000 13 C 4.702332 2.739230 0.000000 14 N 4.976183 2.634299 1.461415 0.000000 15 C 5.310210 2.809931 2.487109 1.429375 0.000000 16 C 5.113789 2.785210 3.609834 2.461735 1.396905 17 C 5.935462 3.805490 4.764899 3.727702 2.412199 18 C 6.824645 4.643420 5.092467 4.247274 2.818286 19 C 6.957148 4.638082 4.348967 3.720626 2.417327 20 C 6.282021 3.853066 3.033598 2.442978 1.394133 21 H 6.750708 4.395604 2.860161 2.661111 2.151206 22 H 7.829464 5.574474 5.033445 4.585633 3.396570 23 C 7.943905 5.956817 6.563597 5.754482 4.325376 24 H 8.775091 6.702809 7.175149 6.224565 4.816234 25 H 7.738977 6.001088 7.039038 6.237842 4.833665 26 H 8.419407 6.471591 6.863727 6.238494 4.838398 27 H 6.139683 4.299377 5.670338 4.599142 3.392293 28 H 4.666376 2.576585 3.866993 2.685017 2.148724 29 C 5.365542 3.284910 2.484127 1.386428 2.434142 30 C 5.615477 4.017728 2.827705 2.467892 3.797796 31 H 6.395042 4.730305 2.886443 2.801884 4.144551 32 H 4.827071 3.612016 2.696831 2.761438 4.131272 33 H 6.168284 4.737345 3.896187 3.350243 4.543597 34 O 5.928828 3.862003 3.603926 2.279838 2.749944 35 H 5.090600 3.105800 1.093161 2.064051 2.507267 36 H 5.519381 3.747460 1.095567 2.105399 3.291358 37 H 4.958628 4.288889 2.705560 4.024719 5.167835 38 H 6.459599 7.079313 6.278278 7.536634 8.658937 39 H 5.987011 6.095103 4.945132 6.114460 7.359137 40 H 5.988522 6.092906 4.921088 6.300978 7.333586 16 17 18 19 20 16 C 0.000000 17 C 1.388791 0.000000 18 C 2.431670 1.397338 0.000000 19 C 2.776606 2.391409 1.394510 0.000000 20 C 2.405209 2.767394 2.426268 1.391316 0.000000 21 H 3.391673 3.853731 3.405852 2.149443 1.086542 22 H 3.863724 3.381364 2.150000 1.087174 2.144360 23 C 3.812248 2.527267 1.507257 2.528985 3.811908 24 H 4.274956 3.014884 2.157409 3.086324 4.321778 25 H 4.073075 2.710293 2.159004 3.373392 4.544520 26 H 4.569364 3.402920 2.159964 2.678282 4.055694 27 H 2.140157 1.087321 2.150116 3.379477 3.854678 28 H 1.083824 2.152240 3.412426 3.860355 3.387009 29 C 3.002637 4.342742 5.096276 4.760961 3.574915 30 C 4.459696 5.824931 6.556778 6.105715 4.815342 31 H 5.053271 6.364273 6.904268 6.250964 4.900834 32 H 4.748520 6.132972 6.906302 6.477860 5.184242 33 H 4.992941 6.333628 7.177207 6.852377 5.631910 34 O 2.851496 4.059162 4.954590 4.874348 3.920754 35 H 3.723857 4.637633 4.683376 3.769676 2.554471 36 H 4.497723 5.672986 5.935761 5.064843 3.691987 37 H 6.146073 7.321324 7.677787 6.904508 5.641086 38 H 9.458692 10.610884 11.045398 10.356337 9.173953 39 H 8.220593 9.458243 9.932958 9.218646 7.943417 40 H 8.265261 9.351424 9.630566 8.831888 7.672445 21 22 23 24 25 21 H 0.000000 22 H 2.463865 0.000000 23 C 4.677102 2.733953 0.000000 24 H 5.151360 3.219943 1.095789 0.000000 25 H 5.481976 3.691537 1.093820 1.764862 0.000000 26 H 4.745098 2.464012 1.093370 1.766764 1.771065 27 H 4.940995 4.284146 2.725814 3.092689 2.522255 28 H 4.286540 4.947455 4.678696 5.083333 4.777105 29 C 3.820023 5.669106 6.569213 6.884118 7.011684 30 C 4.815868 6.941317 8.045884 8.384093 8.487163 31 H 4.663938 6.960364 8.392925 8.708861 8.945601 32 H 5.190158 7.325109 8.402114 8.857729 8.756952 33 H 5.711530 7.724522 8.627809 8.873247 9.035010 34 O 4.370065 5.832858 6.327702 6.486994 6.731016 35 H 2.219105 4.297962 6.076115 6.756690 6.604658 36 H 3.257608 5.645068 7.406323 7.942574 7.965432 37 H 5.257955 7.457882 9.102924 9.800393 9.496528 38 H 8.805069 10.874178 12.407761 13.198855 12.662218 39 H 7.562511 9.789313 11.365498 12.063829 11.698263 40 H 7.219339 9.265111 10.971267 11.764037 11.303720 26 27 28 29 30 26 H 0.000000 27 H 3.732091 0.000000 28 H 5.515625 2.468255 0.000000 29 C 7.194867 5.036245 2.801584 0.000000 30 C 8.621561 6.499310 4.155223 1.517363 0.000000 31 H 8.872028 7.146627 4.940449 2.164104 1.094997 32 H 8.945589 6.776403 4.377900 2.175554 1.093457 33 H 9.289844 6.890991 4.525105 2.111728 1.089088 34 O 7.087303 4.585205 2.483440 1.215563 2.388118 35 H 6.220906 5.617850 4.238214 3.338989 3.868680 36 H 7.672364 6.603359 4.724348 2.729741 2.596144 37 H 9.307171 8.141052 6.178659 4.512055 3.891147 38 H 12.568565 11.306863 9.320192 7.833069 6.914546 39 H 11.602089 10.192940 8.066873 6.268944 5.237389 40 H 11.053418 10.138733 8.297887 6.824367 6.106281 31 32 33 34 35 31 H 0.000000 32 H 1.772143 0.000000 33 H 1.778534 1.786285 0.000000 34 O 3.073592 3.139898 2.472438 0.000000 35 H 3.813610 3.788065 4.931190 4.338875 0.000000 36 H 2.261274 2.555153 3.671710 3.911594 1.752060 37 H 3.729633 3.160672 4.821845 5.713168 3.162842 38 H 6.816254 5.970101 7.556871 8.964331 6.654007 39 H 5.075541 4.357033 5.867007 7.400949 5.493088 40 H 5.901838 5.274279 6.935183 8.014237 5.119617 36 37 38 39 40 36 H 0.000000 37 H 2.372591 0.000000 38 H 5.975322 3.626517 0.000000 39 H 4.493799 2.331571 1.785937 0.000000 40 H 4.617609 2.328862 1.785940 1.789014 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.226245 0.485233 1.584094 2 8 0 4.859386 -0.430377 0.575756 3 6 0 3.533570 -0.503544 0.246977 4 6 0 2.512277 0.247005 0.810287 5 6 0 1.191978 0.074114 0.374739 6 6 0 0.919827 -0.846750 -0.630354 7 6 0 1.946936 -1.599319 -1.200376 8 6 0 3.252537 -1.435413 -0.767301 9 8 0 4.256120 -2.160794 -1.320193 10 1 0 5.081569 -1.896538 -0.882412 11 1 0 1.752370 -2.321095 -1.986592 12 1 0 -0.101434 -0.982160 -0.973847 13 6 0 0.080928 0.868575 1.037348 14 7 0 -1.021178 1.218849 0.143813 15 6 0 -2.220943 0.443690 0.196771 16 6 0 -2.755972 -0.139282 -0.954417 17 6 0 -3.904903 -0.914860 -0.869686 18 6 0 -4.549417 -1.136635 0.350139 19 6 0 -4.006111 -0.546963 1.491087 20 6 0 -2.862900 0.242637 1.417868 21 1 0 -2.472726 0.713261 2.316116 22 1 0 -4.488280 -0.697129 2.453849 23 6 0 -5.809314 -1.960922 0.421069 24 1 0 -6.690855 -1.349632 0.197539 25 1 0 -5.787219 -2.780661 -0.302797 26 1 0 -5.948041 -2.389958 1.417132 27 1 0 -4.308407 -1.363156 -1.774385 28 1 0 -2.276717 0.031747 -1.911358 29 6 0 -0.883917 2.204551 -0.821449 30 6 0 0.408559 2.998961 -0.792960 31 1 0 0.488923 3.578937 0.132345 32 1 0 1.286251 2.350912 -0.866011 33 1 0 0.382313 3.683112 -1.639932 34 8 0 -1.757291 2.444166 -1.632249 35 1 0 -0.346113 0.279818 1.853437 36 1 0 0.495743 1.773800 1.494253 37 1 0 2.727881 0.974989 1.587230 38 1 0 6.305309 0.392279 1.705938 39 1 0 4.977363 1.512391 1.291838 40 1 0 4.728304 0.246714 2.531435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5727006 0.1502400 0.1384257 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.2185518949 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009454 -0.000228 0.000717 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.278088064 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000000289 0.000053310 -0.000337418 2 8 0.000035491 -0.000082001 0.000165288 3 6 -0.000096540 -0.000014936 0.000027758 4 6 0.000056904 0.000042993 -0.000064699 5 6 0.000085176 -0.000050838 0.000136082 6 6 -0.000025901 0.000060684 -0.000074882 7 6 -0.000019906 0.000002613 0.000087774 8 6 -0.000020896 0.000050195 0.000043455 9 8 -0.000032712 -0.000091358 -0.000183725 10 1 0.000076430 0.000072926 0.000153192 11 1 0.000010899 -0.000009941 -0.000030533 12 1 0.000040203 0.000037697 -0.000026025 13 6 0.000015644 -0.000070231 -0.000046722 14 7 -0.000233429 0.000292649 -0.000126060 15 6 0.000128431 -0.000154849 0.000200796 16 6 0.000003909 -0.000043348 -0.000023985 17 6 -0.000009511 0.000044090 0.000073739 18 6 -0.000056265 0.000065546 -0.000085041 19 6 -0.000019698 -0.000052503 -0.000041176 20 6 0.000068461 -0.000001342 -0.000015770 21 1 -0.000047865 0.000032571 -0.000000716 22 1 0.000019248 0.000024353 0.000023455 23 6 0.000004672 -0.000035031 0.000019855 24 1 -0.000007848 0.000016984 0.000016233 25 1 0.000003879 -0.000013452 -0.000012890 26 1 0.000018763 0.000014389 -0.000003316 27 1 0.000018843 -0.000002082 -0.000019023 28 1 -0.000025936 0.000012149 -0.000025386 29 6 0.000287191 -0.000129973 0.000200160 30 6 0.000035934 0.000095096 0.000114298 31 1 0.000006644 0.000027117 -0.000034682 32 1 -0.000071324 -0.000016449 -0.000036845 33 1 -0.000049093 -0.000036455 -0.000015513 34 8 -0.000154130 -0.000052219 -0.000208738 35 1 -0.000005295 -0.000025564 -0.000054673 36 1 -0.000019312 -0.000014914 0.000069840 37 1 0.000039630 -0.000014713 0.000038965 38 1 0.000020685 0.000009678 0.000043677 39 1 -0.000051580 -0.000035788 0.000018569 40 1 -0.000030085 -0.000007056 0.000034681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337418 RMS 0.000084717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245124 RMS 0.000052244 Search for a local minimum. Step number 9 out of a maximum of 206 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 1 2 3 4 5 6 7 8 9 DE= -1.23D-05 DEPred=-1.04D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 3.8708D-01 2.8439D-01 Trust test= 1.19D+00 RLast= 9.48D-02 DXMaxT set to 2.84D-01 ITU= 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00092 0.00526 0.00666 0.01019 0.01237 Eigenvalues --- 0.01344 0.01403 0.01511 0.01526 0.01901 Eigenvalues --- 0.01971 0.02039 0.02059 0.02078 0.02093 Eigenvalues --- 0.02098 0.02110 0.02121 0.02122 0.02124 Eigenvalues --- 0.02126 0.02127 0.02134 0.02143 0.02160 Eigenvalues --- 0.02164 0.02179 0.02382 0.04219 0.05770 Eigenvalues --- 0.06562 0.07118 0.07151 0.07191 0.07568 Eigenvalues --- 0.10151 0.10333 0.10597 0.13714 0.15250 Eigenvalues --- 0.15649 0.15970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16031 0.16045 0.16166 0.16249 Eigenvalues --- 0.16478 0.21982 0.22379 0.22770 0.22984 Eigenvalues --- 0.23353 0.23874 0.24468 0.24617 0.24843 Eigenvalues --- 0.24934 0.24970 0.25036 0.25166 0.25440 Eigenvalues --- 0.25913 0.29632 0.30800 0.31704 0.33445 Eigenvalues --- 0.34083 0.34158 0.34190 0.34247 0.34284 Eigenvalues --- 0.34369 0.34386 0.34396 0.34543 0.34832 Eigenvalues --- 0.34898 0.34930 0.34941 0.35053 0.35164 Eigenvalues --- 0.35192 0.35325 0.35823 0.36324 0.39106 Eigenvalues --- 0.40454 0.41675 0.41821 0.42145 0.42664 Eigenvalues --- 0.44999 0.45537 0.45626 0.45918 0.46093 Eigenvalues --- 0.46413 0.46657 0.47245 0.50379 0.50785 Eigenvalues --- 0.51786 0.52365 0.56195 0.89127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.43776362D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63823 0.21688 -1.47515 0.40349 0.21655 Iteration 1 RMS(Cart)= 0.03493114 RMS(Int)= 0.00017093 Iteration 2 RMS(Cart)= 0.00041146 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66557 0.00025 -0.00001 0.00103 0.00102 2.66659 R2 2.05960 -0.00003 -0.00006 -0.00004 -0.00010 2.05949 R3 2.07217 -0.00005 -0.00012 -0.00018 -0.00030 2.07187 R4 2.07207 -0.00002 -0.00003 -0.00018 -0.00021 2.07186 R5 2.58502 0.00006 -0.00046 0.00020 -0.00025 2.58476 R6 2.62099 0.00008 -0.00043 0.00025 -0.00017 2.62081 R7 2.65647 0.00006 0.00001 -0.00002 -0.00001 2.65646 R8 2.64749 0.00000 0.00011 0.00033 0.00044 2.64793 R9 2.05284 -0.00003 -0.00015 0.00003 -0.00013 2.05272 R10 2.62683 -0.00009 -0.00075 0.00001 -0.00074 2.62609 R11 2.86881 -0.00007 0.00036 0.00020 0.00056 2.86937 R12 2.63631 0.00002 0.00006 0.00020 0.00026 2.63658 R13 2.05216 0.00002 -0.00012 -0.00018 -0.00030 2.05186 R14 2.61781 0.00004 -0.00044 0.00004 -0.00040 2.61741 R15 2.05012 -0.00003 -0.00022 0.00001 -0.00020 2.04991 R16 2.56269 -0.00005 -0.00058 0.00035 -0.00023 2.56246 R17 1.83493 -0.00017 -0.00064 0.00021 -0.00043 1.83450 R18 2.76167 -0.00002 -0.00043 -0.00032 -0.00075 2.76092 R19 2.06577 0.00002 0.00000 0.00020 0.00020 2.06597 R20 2.07032 -0.00007 0.00000 -0.00012 -0.00012 2.07020 R21 2.70113 0.00019 0.00035 0.00029 0.00064 2.70176 R22 2.61997 -0.00011 -0.00022 -0.00008 -0.00030 2.61967 R23 2.63977 -0.00005 -0.00041 0.00005 -0.00035 2.63942 R24 2.63453 -0.00002 -0.00029 -0.00007 -0.00036 2.63417 R25 2.62444 -0.00002 -0.00036 0.00015 -0.00021 2.62423 R26 2.04813 0.00001 -0.00003 0.00013 0.00010 2.04823 R27 2.64059 0.00002 -0.00026 0.00014 -0.00012 2.64046 R28 2.05474 -0.00002 -0.00011 0.00004 -0.00008 2.05466 R29 2.63524 0.00001 -0.00022 0.00015 -0.00007 2.63517 R30 2.84830 0.00004 0.00012 0.00004 0.00017 2.84847 R31 2.62921 -0.00003 -0.00023 0.00014 -0.00009 2.62912 R32 2.05446 -0.00002 -0.00013 0.00003 -0.00010 2.05436 R33 2.05327 0.00000 -0.00009 0.00008 -0.00001 2.05326 R34 2.07074 0.00000 0.00000 -0.00004 -0.00004 2.07070 R35 2.06702 -0.00001 0.00000 -0.00001 -0.00001 2.06701 R36 2.06617 -0.00001 -0.00004 -0.00002 -0.00006 2.06612 R37 2.86740 0.00006 -0.00001 0.00013 0.00012 2.86752 R38 2.29708 -0.00024 -0.00103 0.00053 -0.00050 2.29658 R39 2.06925 0.00003 -0.00002 0.00004 0.00002 2.06927 R40 2.06633 0.00006 0.00028 0.00005 0.00034 2.06667 R41 2.05808 -0.00004 -0.00019 0.00003 -0.00017 2.05791 A1 1.85673 -0.00006 0.00003 -0.00045 -0.00042 1.85631 A2 1.93744 0.00003 0.00032 -0.00027 0.00005 1.93749 A3 1.93725 -0.00003 -0.00056 -0.00040 -0.00095 1.93630 A4 1.91177 0.00000 -0.00009 0.00032 0.00023 1.91199 A5 1.91184 0.00002 0.00010 0.00033 0.00044 1.91228 A6 1.90812 0.00004 0.00018 0.00046 0.00065 1.90877 A7 2.04722 0.00024 0.00070 0.00044 0.00114 2.04836 A8 2.19829 0.00007 -0.00010 0.00058 0.00048 2.19877 A9 1.98519 0.00000 0.00014 -0.00061 -0.00047 1.98472 A10 2.09967 -0.00007 -0.00004 0.00003 -0.00001 2.09966 A11 2.09543 0.00000 -0.00011 -0.00006 -0.00017 2.09526 A12 2.10247 0.00004 -0.00006 -0.00019 -0.00024 2.10222 A13 2.08528 -0.00005 0.00018 0.00024 0.00042 2.08570 A14 2.08409 0.00005 0.00012 -0.00008 0.00005 2.08414 A15 2.08224 -0.00007 -0.00086 -0.00054 -0.00140 2.08085 A16 2.11646 0.00002 0.00078 0.00061 0.00139 2.11785 A17 2.10442 0.00000 0.00003 0.00009 0.00012 2.10454 A18 2.08913 -0.00005 -0.00012 0.00009 -0.00003 2.08909 A19 2.08964 0.00004 0.00009 -0.00018 -0.00009 2.08955 A20 2.09708 -0.00002 -0.00011 -0.00003 -0.00014 2.09694 A21 2.12113 0.00000 -0.00018 -0.00046 -0.00064 2.12049 A22 2.06498 0.00002 0.00029 0.00050 0.00078 2.06576 A23 2.08566 0.00003 0.00010 0.00004 0.00014 2.08580 A24 2.09532 0.00001 0.00000 -0.00011 -0.00011 2.09521 A25 2.10218 -0.00005 -0.00009 0.00007 -0.00002 2.10216 A26 1.87520 0.00009 0.00075 0.00002 0.00077 1.87597 A27 1.99379 -0.00016 -0.00041 0.00025 -0.00016 1.99363 A28 1.90699 0.00008 -0.00084 0.00057 -0.00027 1.90672 A29 1.91487 0.00000 0.00002 -0.00011 -0.00008 1.91479 A30 1.86600 0.00004 0.00075 -0.00020 0.00055 1.86655 A31 1.92036 0.00008 0.00044 -0.00049 -0.00006 1.92031 A32 1.85623 -0.00003 0.00008 -0.00003 0.00005 1.85628 A33 2.07186 -0.00012 -0.00010 -0.00086 -0.00096 2.07090 A34 2.11932 0.00009 -0.00080 0.00055 -0.00025 2.11906 A35 2.08801 0.00003 0.00050 0.00016 0.00066 2.08867 A36 2.11446 -0.00003 0.00025 0.00019 0.00044 2.11490 A37 2.09112 -0.00004 -0.00010 -0.00064 -0.00074 2.09038 A38 2.07746 0.00007 -0.00015 0.00043 0.00028 2.07774 A39 2.09398 -0.00001 0.00016 -0.00012 0.00004 2.09402 A40 2.08565 -0.00003 -0.00010 -0.00004 -0.00014 2.08551 A41 2.10344 0.00004 -0.00005 0.00015 0.00011 2.10354 A42 2.12172 -0.00005 -0.00005 -0.00026 -0.00032 2.12141 A43 2.07887 0.00004 0.00000 0.00022 0.00021 2.07908 A44 2.08259 0.00001 0.00006 0.00005 0.00010 2.08269 A45 2.05717 0.00006 0.00002 0.00031 0.00033 2.05750 A46 2.10997 -0.00003 -0.00019 -0.00030 -0.00049 2.10948 A47 2.11579 -0.00003 0.00018 0.00000 0.00018 2.11597 A48 2.11419 -0.00004 -0.00012 -0.00009 -0.00022 2.11398 A49 2.08673 -0.00001 -0.00002 -0.00013 -0.00015 2.08658 A50 2.08221 0.00005 0.00014 0.00022 0.00036 2.08258 A51 2.10168 -0.00002 0.00014 -0.00026 -0.00012 2.10156 A52 2.09010 -0.00004 -0.00030 -0.00037 -0.00066 2.08944 A53 2.09136 0.00007 0.00016 0.00063 0.00079 2.09215 A54 1.93668 -0.00001 -0.00015 0.00014 -0.00001 1.93667 A55 1.94101 0.00001 0.00013 -0.00019 -0.00006 1.94095 A56 1.94284 0.00001 0.00020 -0.00006 0.00014 1.94298 A57 1.87478 -0.00001 -0.00016 0.00001 -0.00015 1.87463 A58 1.87828 0.00000 -0.00002 0.00014 0.00013 1.87841 A59 1.88743 -0.00001 -0.00001 -0.00004 -0.00005 1.88738 A60 2.03028 0.00001 -0.00005 -0.00002 -0.00007 2.03020 A61 2.13342 0.00011 0.00039 0.00006 0.00045 2.13386 A62 2.11920 -0.00012 -0.00033 -0.00004 -0.00037 2.11883 A63 1.93444 0.00000 0.00027 -0.00019 0.00007 1.93451 A64 1.95215 0.00005 -0.00019 0.00038 0.00019 1.95234 A65 1.86895 0.00004 0.00034 0.00017 0.00051 1.86946 A66 1.88752 -0.00003 -0.00047 -0.00007 -0.00054 1.88697 A67 1.90309 -0.00003 0.00018 -0.00022 -0.00004 1.90305 A68 1.91738 -0.00004 -0.00011 -0.00007 -0.00018 1.91720 D1 3.13464 0.00000 -0.00062 0.00124 0.00061 3.13525 D2 -1.06995 -0.00002 -0.00054 0.00120 0.00066 -1.06928 D3 1.05605 0.00004 -0.00046 0.00133 0.00086 1.05692 D4 0.00627 -0.00003 -0.00117 0.00026 -0.00091 0.00535 D5 3.13852 -0.00003 -0.00115 0.00067 -0.00048 3.13804 D6 3.13762 0.00002 0.00075 0.00029 0.00104 3.13866 D7 0.00088 0.00000 -0.00016 0.00015 -0.00001 0.00087 D8 0.00593 0.00002 0.00073 -0.00014 0.00058 0.00651 D9 -3.13081 -0.00001 -0.00019 -0.00029 -0.00047 -3.13128 D10 -3.13322 -0.00001 -0.00036 -0.00012 -0.00048 -3.13370 D11 0.00179 -0.00001 0.00059 -0.00027 0.00032 0.00212 D12 -0.00038 -0.00001 -0.00034 0.00027 -0.00007 -0.00045 D13 3.13463 0.00000 0.00061 0.00012 0.00073 3.13536 D14 -0.00810 -0.00002 -0.00129 -0.00007 -0.00136 -0.00946 D15 3.10370 0.00000 0.00032 -0.00007 0.00025 3.10395 D16 3.12869 0.00000 -0.00038 0.00007 -0.00032 3.12837 D17 -0.04269 0.00002 0.00123 0.00007 0.00130 -0.04140 D18 0.00480 0.00002 0.00147 0.00017 0.00164 0.00644 D19 -3.13804 0.00003 0.00121 0.00036 0.00157 -3.13648 D20 -3.10641 0.00000 -0.00014 0.00018 0.00004 -3.10636 D21 0.03394 0.00001 -0.00040 0.00037 -0.00003 0.03391 D22 2.57353 0.00002 0.02156 0.01202 0.03358 2.60711 D23 -1.62070 0.00002 0.02164 0.01234 0.03398 -1.58671 D24 0.40800 0.00003 0.02127 0.01257 0.03384 0.44184 D25 -0.59842 0.00005 0.02319 0.01201 0.03520 -0.56322 D26 1.49054 0.00005 0.02327 0.01233 0.03560 1.52614 D27 -2.76395 0.00006 0.02290 0.01257 0.03546 -2.72849 D28 0.00073 -0.00001 -0.00109 -0.00004 -0.00114 -0.00041 D29 -3.13996 -0.00001 -0.00099 -0.00040 -0.00139 -3.14135 D30 -3.13962 -0.00002 -0.00083 -0.00023 -0.00106 -3.14068 D31 0.00288 -0.00001 -0.00073 -0.00059 -0.00132 0.00157 D32 -0.00295 0.00000 0.00051 -0.00017 0.00034 -0.00261 D33 -3.13794 0.00000 -0.00044 -0.00002 -0.00047 -3.13840 D34 3.13776 0.00000 0.00041 0.00017 0.00058 3.13835 D35 0.00277 0.00000 -0.00054 0.00032 -0.00022 0.00255 D36 0.00431 -0.00006 -0.00374 -0.00312 -0.00686 -0.00255 D37 3.13926 -0.00006 -0.00278 -0.00327 -0.00605 3.13321 D38 1.75881 0.00004 -0.00191 -0.00366 -0.00556 1.75325 D39 -1.28640 0.00006 0.00270 -0.00186 0.00084 -1.28556 D40 -0.35302 0.00002 -0.00112 -0.00439 -0.00551 -0.35853 D41 2.88495 0.00003 0.00349 -0.00260 0.00090 2.88585 D42 -2.36179 -0.00001 -0.00184 -0.00400 -0.00584 -2.36763 D43 0.87618 0.00000 0.00277 -0.00221 0.00057 0.87675 D44 -2.20407 0.00005 0.00272 0.00392 0.00664 -2.19743 D45 0.91897 0.00005 0.00301 0.00271 0.00572 0.92469 D46 0.84291 0.00003 -0.00188 0.00218 0.00030 0.84321 D47 -2.31724 0.00004 -0.00159 0.00097 -0.00062 -2.31785 D48 -0.11658 0.00004 -0.00428 -0.00003 -0.00431 -0.12090 D49 3.05058 0.00003 -0.00419 -0.00027 -0.00447 3.04612 D50 3.12226 0.00006 0.00041 0.00183 0.00224 3.12451 D51 0.00624 0.00005 0.00049 0.00160 0.00209 0.00833 D52 3.11407 -0.00001 -0.00089 -0.00078 -0.00166 3.11241 D53 -0.04409 0.00000 -0.00006 -0.00114 -0.00120 -0.04528 D54 -0.00911 -0.00001 -0.00118 0.00043 -0.00074 -0.00985 D55 3.11592 0.00000 -0.00035 0.00007 -0.00028 3.11564 D56 -3.10360 0.00000 0.00038 0.00094 0.00132 -3.10228 D57 0.04784 0.00000 -0.00021 0.00056 0.00035 0.04820 D58 0.01983 0.00000 0.00068 -0.00025 0.00043 0.02025 D59 -3.11191 0.00000 0.00008 -0.00062 -0.00054 -3.11245 D60 -0.00348 0.00001 0.00100 -0.00046 0.00055 -0.00293 D61 -3.14002 0.00000 0.00059 -0.00020 0.00039 -3.13963 D62 -3.12833 0.00000 0.00016 -0.00008 0.00008 -3.12825 D63 0.01831 -0.00001 -0.00025 0.00018 -0.00007 0.01823 D64 0.00531 0.00000 -0.00029 0.00027 -0.00002 0.00528 D65 3.12257 0.00000 0.00042 0.00064 0.00106 3.12363 D66 -3.14135 0.00001 0.00012 0.00001 0.00013 -3.14121 D67 -0.02408 0.00001 0.00084 0.00038 0.00121 -0.02286 D68 0.00554 -0.00001 -0.00023 -0.00008 -0.00030 0.00524 D69 3.13608 -0.00001 -0.00055 -0.00012 -0.00067 3.13541 D70 -3.11164 -0.00001 -0.00093 -0.00044 -0.00138 -3.11302 D71 0.01889 -0.00001 -0.00126 -0.00048 -0.00174 0.01715 D72 -1.47174 0.00002 0.00603 0.00627 0.01229 -1.45945 D73 0.61406 0.00001 0.00581 0.00625 0.01206 0.62612 D74 2.72001 0.00002 0.00602 0.00603 0.01205 2.73206 D75 1.64470 0.00002 0.00676 0.00665 0.01341 1.65811 D76 -2.55268 0.00002 0.00655 0.00663 0.01318 -2.53950 D77 -0.44673 0.00002 0.00675 0.00641 0.01317 -0.43356 D78 -0.01828 0.00000 0.00003 0.00007 0.00010 -0.01817 D79 3.11345 0.00001 0.00062 0.00044 0.00107 3.11452 D80 3.13434 0.00001 0.00036 0.00012 0.00047 3.13481 D81 -0.01711 0.00001 0.00095 0.00049 0.00143 -0.01568 D82 -1.12362 -0.00004 0.00264 -0.00458 -0.00194 -1.12556 D83 0.98427 -0.00004 0.00209 -0.00455 -0.00245 0.98181 D84 3.08572 -0.00003 0.00206 -0.00430 -0.00224 3.08348 D85 1.99263 -0.00002 0.00256 -0.00434 -0.00178 1.99085 D86 -2.18267 -0.00002 0.00202 -0.00431 -0.00229 -2.18496 D87 -0.08122 -0.00001 0.00199 -0.00406 -0.00208 -0.08330 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.167445 0.001800 NO RMS Displacement 0.034980 0.001200 NO Predicted change in Energy=-7.117965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040919 -0.246199 -0.007428 2 8 0 0.030906 -0.128935 1.398755 3 6 0 1.240201 -0.027460 2.029769 4 6 0 2.482802 -0.022953 1.413860 5 6 0 3.647492 0.091200 2.184508 6 6 0 3.543318 0.210706 3.565104 7 6 0 2.293558 0.209955 4.185367 8 6 0 1.140733 0.090049 3.427054 9 8 0 -0.077172 0.092323 4.023228 10 1 0 -0.744598 0.006646 3.323507 11 1 0 2.195013 0.302564 5.261672 12 1 0 4.442630 0.304246 4.166304 13 6 0 4.999795 0.044506 1.495564 14 7 0 6.038878 0.827030 2.160795 15 6 0 6.985777 0.146459 2.988008 16 6 0 7.198064 0.533565 4.313113 17 6 0 8.098601 -0.166873 5.104856 18 6 0 8.806621 -1.265202 4.610130 19 6 0 8.587441 -1.639232 3.284754 20 6 0 7.697171 -0.938177 2.477553 21 1 0 7.560742 -1.231723 1.440353 22 1 0 9.128277 -2.486280 2.870221 23 6 0 9.797503 -2.000263 5.476112 24 1 0 10.772297 -1.499851 5.467855 25 1 0 9.459905 -2.042067 6.515685 26 1 0 9.948409 -3.024903 5.125775 27 1 0 8.251729 0.145356 6.135023 28 1 0 6.666821 1.390822 4.710196 29 6 0 6.049061 2.212037 2.102551 30 6 0 5.026657 2.854370 1.183483 31 1 0 5.218888 2.586534 0.139282 32 1 0 4.006683 2.547170 1.431104 33 1 0 5.126001 3.932805 1.297642 34 8 0 6.846951 2.881786 2.728452 35 1 0 5.351924 -0.989973 1.462596 36 1 0 4.895270 0.368166 0.454199 37 1 0 2.562009 -0.103996 0.333536 38 1 0 -1.001468 -0.320689 -0.316660 39 1 0 0.499382 0.634692 -0.472082 40 1 0 0.582357 -1.146254 -0.321749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411099 0.000000 3 C 2.374089 1.367798 0.000000 4 C 2.834201 2.454232 1.386875 0.000000 5 C 4.233886 3.707500 2.415175 1.401225 0.000000 6 C 5.023798 4.140708 2.778187 2.409801 1.389668 7 C 4.781421 3.605503 2.410918 2.787707 2.418816 8 C 3.621921 2.322427 1.405740 2.422162 2.797814 9 O 4.046569 2.636000 2.392425 3.657261 4.153795 10 H 3.431631 2.079534 2.369462 3.750166 4.538163 11 H 5.718800 4.448784 3.386116 3.872266 3.409297 12 H 6.090820 5.225924 3.863982 3.394691 2.145961 13 C 5.189792 4.972857 3.798038 2.519221 1.518403 14 N 6.467498 6.131093 4.875922 3.731763 2.502147 15 C 7.573498 7.139453 5.827530 4.773198 3.434067 16 C 8.396418 7.765343 6.405040 5.563190 4.163318 17 C 9.542955 8.878307 7.517529 6.721708 5.329860 18 C 9.959806 9.413671 8.089559 7.193748 5.860041 19 C 9.264018 8.891135 7.625924 6.586290 5.348647 20 C 8.079119 7.783977 6.536236 5.399882 4.188723 21 H 7.721079 7.610276 6.461183 5.219894 4.197311 22 H 9.791778 9.512332 8.305052 7.235420 6.095295 23 C 11.328587 10.747704 9.433803 8.597470 7.282274 24 H 12.112508 11.567821 10.239591 9.345150 8.004665 25 H 11.597130 10.897204 9.578392 8.876114 7.556062 26 H 11.499102 10.983360 9.716110 8.861451 7.619889 27 H 10.261599 9.491543 8.126776 7.456421 6.067001 28 H 8.296891 7.570381 6.216463 5.510953 4.145415 29 C 6.825885 6.495665 5.305259 4.264701 3.205028 30 C 5.990776 5.822713 4.833053 3.847501 3.246423 31 H 5.904005 5.989591 5.122193 3.990005 3.588723 32 H 5.059602 4.792639 3.826296 2.987983 2.593921 33 H 6.710093 6.516743 5.596351 4.758994 4.210754 34 O 7.974422 7.569082 6.355117 5.404762 4.280162 35 H 5.560661 5.390612 4.260796 3.028096 2.143638 36 H 4.914801 4.980093 3.999808 2.625628 2.151193 37 H 2.548014 2.746233 2.151799 1.086251 2.154639 38 H 1.089837 2.011272 3.258343 3.901729 5.295123 39 H 1.096386 2.074277 2.691936 2.814823 4.154931 40 H 1.096381 2.073444 2.685907 2.808173 4.148213 6 7 8 9 10 6 C 0.000000 7 C 1.395216 0.000000 8 C 2.409571 1.385072 0.000000 9 O 3.651280 2.379178 1.355994 0.000000 10 H 4.299563 3.164575 1.890014 0.970777 0.000000 11 H 2.169034 1.084768 2.126616 2.596299 3.533464 12 H 1.085796 2.151223 3.390412 4.527029 5.263669 13 C 2.536127 3.819178 4.315679 5.671592 6.028338 14 N 2.929122 4.301987 5.112571 6.435411 6.931124 15 C 3.491087 4.842996 5.861782 7.138617 7.738915 16 C 3.744453 4.916830 6.137840 7.294367 8.021400 17 C 4.823277 5.889480 7.161910 8.251083 9.022499 18 C 5.565315 6.691524 7.874148 9.006059 9.721048 19 C 5.379966 6.621446 7.646183 8.866743 9.476147 20 C 4.444906 5.782203 6.704155 7.993213 8.536498 21 H 4.768108 6.112017 6.849129 8.170805 8.605725 22 H 6.240862 7.464092 8.411207 9.629066 10.192832 23 C 6.903272 7.928447 9.138256 10.197990 10.945195 24 H 7.668416 8.743982 9.972948 11.060423 11.811293 25 H 6.984763 7.865018 9.126565 10.085821 10.886648 26 H 7.343708 8.363338 9.495459 10.556751 11.259613 27 H 5.364502 6.269380 7.609364 8.592617 9.426439 28 H 3.529898 4.560189 5.820319 6.902135 7.666028 29 C 3.524647 4.738170 5.508977 6.761133 7.246261 30 C 3.855046 4.845005 5.270246 6.460815 6.782082 31 H 4.493145 5.529601 5.802865 7.025267 7.235903 32 H 3.198081 3.997916 4.270238 5.424320 5.710528 33 H 4.636840 5.497390 5.931571 7.017915 7.347298 34 O 4.329971 5.476739 6.390835 7.576347 8.139542 35 H 3.022123 4.266956 4.770710 6.099450 6.451653 36 H 3.395629 4.551433 4.797058 6.126927 6.338118 37 H 3.391907 3.873917 3.409917 4.540665 4.459352 38 H 6.000463 5.604198 4.332796 4.456403 3.663871 39 H 5.073873 5.009122 3.988888 4.564470 4.043319 40 H 5.071120 5.008154 3.986697 4.565947 4.046959 11 12 13 14 15 11 H 0.000000 12 H 2.500323 0.000000 13 C 4.702867 2.740574 0.000000 14 N 4.966468 2.615985 1.461017 0.000000 15 C 5.305218 2.807290 2.486344 1.429712 0.000000 16 C 5.097416 2.768855 3.606959 2.462175 1.396718 17 C 5.924299 3.803809 4.761751 3.727975 2.411971 18 C 6.826108 4.658816 5.089968 4.247008 2.817719 19 C 6.967202 4.661941 4.348261 3.720336 2.417039 20 C 6.290032 3.871374 3.034108 2.442586 1.393944 21 H 6.763694 4.417310 2.861863 2.659618 2.150628 22 H 7.846454 5.605548 5.033779 4.585379 3.396395 23 C 7.946500 5.975034 6.560781 5.754318 4.324914 24 H 8.767042 6.709210 7.175369 6.225454 4.816401 25 H 7.736181 6.016463 7.031926 6.237003 4.832749 26 H 8.438345 6.505185 6.862105 6.238023 4.837848 27 H 6.121377 4.290727 5.666553 4.599551 3.392100 28 H 4.635246 2.534461 3.863340 2.685445 2.148512 29 C 5.336649 3.237184 2.483462 1.386268 2.434765 30 C 5.582254 3.967549 2.827270 2.467760 3.798321 31 H 6.371753 4.693434 2.889535 2.802633 4.146215 32 H 4.795170 3.563997 2.693279 2.760642 4.130661 33 H 6.122326 4.675751 3.895378 3.350255 4.544504 34 O 5.891530 3.806822 3.603076 2.279745 2.751119 35 H 5.105852 3.132389 1.093266 2.064193 2.507555 36 H 5.514299 3.740146 1.095501 2.104962 3.292348 37 H 4.958478 4.288765 2.704655 4.036620 5.165139 38 H 6.459391 7.079952 6.279545 7.551260 8.656509 39 H 5.988440 6.096968 4.947087 6.136371 7.367761 40 H 5.989518 6.094939 4.922834 6.311141 7.323209 16 17 18 19 20 16 C 0.000000 17 C 1.388682 0.000000 18 C 2.431303 1.397273 0.000000 19 C 2.776497 2.391563 1.394474 0.000000 20 C 2.405081 2.767450 2.426048 1.391270 0.000000 21 H 3.391242 3.853800 3.405997 2.149881 1.086538 22 H 3.863564 3.381343 2.149832 1.087122 2.144499 23 C 3.811815 2.526939 1.507345 2.529158 3.811925 24 H 4.271224 3.009527 2.157461 3.091756 4.325943 25 H 4.074448 2.712920 2.159037 3.370814 4.542281 26 H 4.570286 3.404492 2.160120 2.676131 4.054082 27 H 2.140156 1.087280 2.150088 3.379569 3.854693 28 H 1.083874 2.152247 3.412216 3.860296 3.386820 29 C 3.004008 4.344383 5.097379 4.761643 3.575016 30 C 4.460463 5.825970 6.557508 6.106306 4.815566 31 H 5.054967 6.366391 6.906242 6.252858 4.902345 32 H 4.748210 6.132396 6.905055 6.476520 5.182895 33 H 4.994131 6.335502 7.179054 6.854033 5.632900 34 O 2.854571 4.063035 4.957674 4.876308 3.921472 35 H 3.722211 4.635492 4.681629 3.769664 2.555975 36 H 4.496825 5.672408 5.936187 5.066933 3.694745 37 H 6.143006 7.309124 7.657207 6.882765 5.626949 38 H 9.454993 10.593760 11.016532 10.327435 9.157251 39 H 8.232901 9.460067 9.922131 9.203327 7.936147 40 H 8.250535 9.322079 9.590417 8.793820 7.648528 21 22 23 24 25 21 H 0.000000 22 H 2.464874 0.000000 23 C 4.677724 2.733998 0.000000 24 H 5.158173 3.228552 1.095766 0.000000 25 H 5.479276 3.687372 1.093816 1.764744 0.000000 26 H 4.743288 2.459727 1.093341 1.766803 1.771004 27 H 4.941025 4.284014 2.725301 3.083032 2.527729 28 H 4.285873 4.947343 4.678382 5.077891 4.779732 29 C 3.818791 5.669662 6.570784 6.885662 7.014771 30 C 4.814948 6.941968 8.047056 8.386148 8.488885 31 H 4.664349 6.962385 8.395486 8.713931 8.948111 32 H 5.187624 7.323756 8.400883 8.857046 8.755095 33 H 5.711451 7.726310 8.630402 8.876096 9.039346 34 O 4.369170 5.834440 6.331650 6.489331 6.739065 35 H 2.222119 4.298975 6.073893 6.758885 6.596675 36 H 3.261424 5.648307 7.406818 7.947684 7.961578 37 H 5.242532 7.431415 9.077130 9.783582 9.463405 38 H 8.787976 10.837792 12.369113 13.170900 12.612867 39 H 7.550080 9.765720 11.348086 12.057028 11.674112 40 H 7.197928 9.220472 10.920781 11.725163 11.241167 26 27 28 29 30 26 H 0.000000 27 H 3.734682 0.000000 28 H 5.517260 2.468451 0.000000 29 C 7.195161 5.038228 2.802826 0.000000 30 C 8.621553 6.500584 4.155697 1.517428 0.000000 31 H 8.872526 7.148873 4.941608 2.164223 1.095009 32 H 8.944423 6.776133 4.377889 2.175882 1.093634 33 H 9.290851 6.893126 4.525630 2.112099 1.089000 34 O 7.089089 4.589790 2.486510 1.215296 2.387708 35 H 6.219928 5.615106 4.236042 3.338924 3.868163 36 H 7.672728 6.602061 4.722047 2.729131 2.594288 37 H 9.276646 8.129719 6.183778 4.544552 3.943201 38 H 12.523286 11.289954 9.327444 7.872563 6.976369 39 H 11.576388 10.197655 8.091047 6.317887 5.306985 40 H 10.996717 10.108285 8.293246 6.858586 6.166241 31 32 33 34 35 31 H 0.000000 32 H 1.771947 0.000000 33 H 1.778446 1.786244 0.000000 34 O 3.072713 3.140414 2.472555 0.000000 35 H 3.815792 3.784448 4.930720 4.339127 0.000000 36 H 2.263859 2.547938 3.670324 3.911467 1.752124 37 H 3.786251 3.212541 4.878454 5.745541 3.137412 38 H 6.881327 6.029998 7.631780 9.007011 6.631688 39 H 5.143656 4.425026 5.951057 7.455501 5.470802 40 H 5.970233 5.332906 7.004568 8.048228 5.094809 36 37 38 39 40 36 H 0.000000 37 H 2.383611 0.000000 38 H 5.986674 3.628785 0.000000 39 H 4.500318 2.334333 1.785906 0.000000 40 H 4.636463 2.331249 1.786081 1.789204 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.216251 0.412758 1.638371 2 8 0 4.851024 -0.463545 0.594388 3 6 0 3.529112 -0.510083 0.246170 4 6 0 2.508295 0.231563 0.821770 5 6 0 1.191972 0.087470 0.363554 6 6 0 0.924125 -0.794217 -0.676669 7 6 0 1.950939 -1.538080 -1.258860 8 6 0 3.252010 -1.403255 -0.803384 9 8 0 4.255186 -2.120473 -1.367260 10 1 0 5.078415 -1.876664 -0.914204 11 1 0 1.758675 -2.230294 -2.071632 12 1 0 -0.093474 -0.905937 -1.038558 13 6 0 0.081561 0.871774 1.039868 14 7 0 -1.026215 1.226422 0.155770 15 6 0 -2.220081 0.441277 0.203791 16 6 0 -2.752003 -0.137104 -0.950919 17 6 0 -3.893520 -0.923796 -0.870350 18 6 0 -4.533591 -1.160645 0.348905 19 6 0 -3.993833 -0.574866 1.493494 20 6 0 -2.857859 0.225390 1.424329 21 1 0 -2.469142 0.692277 2.325152 22 1 0 -4.473449 -0.736477 2.455619 23 6 0 -5.785041 -1.998224 0.415407 24 1 0 -6.671809 -1.397064 0.185292 25 1 0 -5.750259 -2.819600 -0.306095 26 1 0 -5.924613 -2.426108 1.411816 27 1 0 -4.294640 -1.368755 -1.777705 28 1 0 -2.275887 0.045845 -1.907281 29 6 0 -0.896954 2.220959 -0.801271 30 6 0 0.390986 3.022673 -0.768817 31 1 0 0.469170 3.596771 0.160346 32 1 0 1.272611 2.380265 -0.846824 33 1 0 0.360394 3.712392 -1.611001 34 8 0 -1.773000 2.462534 -1.608196 35 1 0 -0.338529 0.273638 1.852880 36 1 0 0.495703 1.774131 1.502858 37 1 0 2.721207 0.929467 1.626469 38 1 0 6.292569 0.302518 1.769254 39 1 0 4.982775 1.452109 1.378949 40 1 0 4.703896 0.146841 2.570483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5681898 0.1504379 0.1388755 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.4047107431 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008382 -0.000171 -0.000891 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.278092921 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000044382 -0.000019366 0.000065766 2 8 -0.000038402 0.000021650 -0.000023422 3 6 -0.000032412 -0.000032010 -0.000137349 4 6 0.000012742 0.000009340 -0.000017131 5 6 0.000080244 0.000081604 -0.000072645 6 6 0.000020501 -0.000031087 0.000000957 7 6 -0.000003274 -0.000004374 0.000032839 8 6 -0.000054713 -0.000007319 0.000145899 9 8 0.000006296 -0.000001017 0.000094863 10 1 -0.000014588 -0.000000844 -0.000041413 11 1 -0.000007360 0.000031761 0.000021723 12 1 -0.000008978 -0.000022538 0.000025498 13 6 -0.000021502 -0.000093951 0.000044038 14 7 -0.000109403 0.000070449 -0.000054220 15 6 -0.000027355 -0.000041270 0.000015772 16 6 -0.000015456 0.000061220 0.000029963 17 6 0.000019130 0.000077656 0.000054912 18 6 -0.000000127 -0.000078793 -0.000018782 19 6 0.000037384 -0.000041411 -0.000003456 20 6 -0.000001173 -0.000007705 -0.000069058 21 1 0.000015050 0.000007047 -0.000008126 22 1 0.000008405 -0.000008717 -0.000002519 23 6 0.000039945 0.000004909 -0.000003865 24 1 -0.000005296 0.000012423 0.000015629 25 1 -0.000009380 -0.000006228 -0.000008246 26 1 0.000006724 0.000014546 -0.000014321 27 1 0.000016821 0.000004009 0.000007147 28 1 -0.000002157 0.000037844 -0.000006025 29 6 -0.000046311 -0.000076125 -0.000034611 30 6 -0.000165076 -0.000056485 0.000038097 31 1 0.000047852 0.000027711 -0.000021525 32 1 0.000009760 0.000005938 -0.000032471 33 1 -0.000004723 0.000007759 0.000008298 34 8 0.000218299 0.000073830 0.000073231 35 1 -0.000004150 0.000010586 -0.000056446 36 1 -0.000023105 0.000001387 0.000017982 37 1 0.000001421 -0.000026560 -0.000033967 38 1 0.000003787 0.000000352 0.000011182 39 1 0.000004384 0.000003295 -0.000006180 40 1 0.000001814 -0.000009518 -0.000038020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218299 RMS 0.000047380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223165 RMS 0.000041746 Search for a local minimum. Step number 10 out of a maximum of 206 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 1 2 3 4 5 6 7 8 9 10 DE= -4.86D-06 DEPred=-7.12D-06 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 9.25D-02 DXNew= 4.7829D-01 2.7747D-01 Trust test= 6.82D-01 RLast= 9.25D-02 DXMaxT set to 2.84D-01 ITU= 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00118 0.00430 0.00661 0.01011 0.01244 Eigenvalues --- 0.01338 0.01411 0.01511 0.01547 0.01930 Eigenvalues --- 0.01952 0.02042 0.02066 0.02085 0.02092 Eigenvalues --- 0.02097 0.02112 0.02119 0.02123 0.02125 Eigenvalues --- 0.02127 0.02129 0.02142 0.02148 0.02160 Eigenvalues --- 0.02175 0.02191 0.02419 0.04209 0.05781 Eigenvalues --- 0.06613 0.07117 0.07155 0.07190 0.07547 Eigenvalues --- 0.10143 0.10317 0.10606 0.13773 0.15053 Eigenvalues --- 0.15627 0.15984 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16012 0.16044 0.16074 0.16152 0.16329 Eigenvalues --- 0.16552 0.21969 0.22371 0.22743 0.22979 Eigenvalues --- 0.23315 0.23681 0.24366 0.24619 0.24839 Eigenvalues --- 0.24891 0.24969 0.25051 0.25083 0.25500 Eigenvalues --- 0.25782 0.29876 0.30932 0.31700 0.33599 Eigenvalues --- 0.34051 0.34174 0.34207 0.34259 0.34299 Eigenvalues --- 0.34370 0.34385 0.34421 0.34559 0.34845 Eigenvalues --- 0.34897 0.34929 0.34938 0.35051 0.35169 Eigenvalues --- 0.35201 0.35318 0.35833 0.36338 0.38671 Eigenvalues --- 0.40587 0.41683 0.41823 0.42290 0.42574 Eigenvalues --- 0.44985 0.45601 0.45644 0.45986 0.46085 Eigenvalues --- 0.46411 0.46700 0.47478 0.49222 0.50822 Eigenvalues --- 0.51927 0.52933 0.55734 0.89623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.33507989D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04877 -0.49431 0.00835 0.31383 0.12335 Iteration 1 RMS(Cart)= 0.01539700 RMS(Int)= 0.00003481 Iteration 2 RMS(Cart)= 0.00008233 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66659 -0.00001 0.00000 0.00012 0.00012 2.66671 R2 2.05949 -0.00001 -0.00002 -0.00005 -0.00006 2.05943 R3 2.07187 0.00001 0.00003 -0.00002 0.00001 2.07188 R4 2.07186 0.00002 0.00001 -0.00003 -0.00002 2.07184 R5 2.58476 -0.00002 0.00002 0.00003 0.00004 2.58480 R6 2.62081 0.00003 0.00027 -0.00008 0.00019 2.62100 R7 2.65646 0.00019 -0.00002 0.00022 0.00019 2.65666 R8 2.64793 0.00002 -0.00009 0.00000 -0.00009 2.64784 R9 2.05272 0.00004 0.00005 -0.00002 0.00003 2.05275 R10 2.62609 0.00007 0.00040 -0.00012 0.00028 2.62637 R11 2.86937 -0.00003 -0.00027 -0.00014 -0.00042 2.86895 R12 2.63658 0.00008 -0.00012 0.00003 -0.00008 2.63649 R13 2.05186 0.00000 0.00013 -0.00001 0.00012 2.05197 R14 2.61741 0.00004 0.00031 -0.00012 0.00019 2.61759 R15 2.04991 0.00002 0.00006 -0.00002 0.00004 2.04995 R16 2.56246 0.00003 0.00001 -0.00005 -0.00004 2.56241 R17 1.83450 0.00004 0.00008 -0.00004 0.00004 1.83454 R18 2.76092 0.00005 0.00034 0.00001 0.00035 2.76128 R19 2.06597 -0.00001 0.00000 -0.00007 -0.00008 2.06590 R20 2.07020 -0.00001 -0.00010 0.00006 -0.00004 2.07015 R21 2.70176 0.00005 0.00005 0.00020 0.00025 2.70202 R22 2.61967 -0.00002 -0.00011 -0.00015 -0.00026 2.61941 R23 2.63942 0.00007 0.00011 -0.00006 0.00004 2.63946 R24 2.63417 0.00007 0.00008 0.00000 0.00008 2.63426 R25 2.62423 0.00004 0.00013 -0.00007 0.00006 2.62429 R26 2.04823 0.00003 0.00004 0.00003 0.00006 2.04829 R27 2.64046 0.00009 0.00011 0.00002 0.00014 2.64060 R28 2.05466 0.00001 0.00002 -0.00002 0.00000 2.05466 R29 2.63517 0.00004 0.00011 -0.00007 0.00005 2.63522 R30 2.84847 0.00001 0.00002 0.00005 0.00007 2.84853 R31 2.62912 0.00007 0.00006 0.00003 0.00009 2.62921 R32 2.05436 0.00001 0.00002 -0.00001 0.00001 2.05438 R33 2.05326 0.00000 0.00003 -0.00004 -0.00001 2.05325 R34 2.07070 0.00000 0.00002 -0.00002 -0.00001 2.07069 R35 2.06701 0.00000 -0.00002 0.00001 -0.00001 2.06700 R36 2.06612 -0.00001 0.00001 -0.00002 -0.00001 2.06611 R37 2.86752 0.00007 0.00021 -0.00004 0.00017 2.86769 R38 2.29658 0.00022 0.00019 -0.00007 0.00012 2.29670 R39 2.06927 0.00002 0.00010 0.00004 0.00014 2.06940 R40 2.06667 -0.00002 -0.00009 -0.00003 -0.00011 2.06656 R41 2.05791 0.00001 0.00002 -0.00001 0.00002 2.05793 A1 1.85631 -0.00002 -0.00007 -0.00007 -0.00015 1.85616 A2 1.93749 0.00000 -0.00010 -0.00021 -0.00030 1.93718 A3 1.93630 0.00006 0.00028 0.00017 0.00045 1.93675 A4 1.91199 -0.00001 0.00000 0.00004 0.00004 1.91203 A5 1.91228 -0.00001 -0.00008 0.00000 -0.00007 1.91220 A6 1.90877 -0.00002 -0.00004 0.00007 0.00003 1.90879 A7 2.04836 -0.00012 -0.00015 -0.00003 -0.00018 2.04818 A8 2.19877 -0.00009 -0.00003 -0.00009 -0.00012 2.19865 A9 1.98472 0.00009 0.00011 0.00010 0.00022 1.98494 A10 2.09966 0.00000 -0.00008 -0.00002 -0.00010 2.09956 A11 2.09526 0.00003 0.00014 0.00002 0.00016 2.09542 A12 2.10222 -0.00001 -0.00002 -0.00003 -0.00005 2.10217 A13 2.08570 -0.00001 -0.00012 0.00001 -0.00011 2.08559 A14 2.08414 -0.00001 -0.00013 -0.00001 -0.00014 2.08399 A15 2.08085 -0.00010 0.00071 -0.00050 0.00021 2.08106 A16 2.11785 0.00012 -0.00059 0.00051 -0.00008 2.11777 A17 2.10454 0.00002 0.00005 0.00007 0.00012 2.10466 A18 2.08909 0.00002 -0.00008 0.00012 0.00004 2.08913 A19 2.08955 -0.00004 0.00003 -0.00019 -0.00016 2.08939 A20 2.09694 0.00001 0.00000 -0.00002 -0.00002 2.09692 A21 2.12049 0.00000 0.00011 -0.00009 0.00001 2.12050 A22 2.06576 -0.00001 -0.00011 0.00011 0.00001 2.06576 A23 2.08580 -0.00005 0.00001 -0.00002 -0.00001 2.08579 A24 2.09521 0.00005 0.00000 0.00008 0.00008 2.09529 A25 2.10216 0.00000 -0.00002 -0.00005 -0.00007 2.10209 A26 1.87597 -0.00004 -0.00012 -0.00014 -0.00027 1.87570 A27 1.99363 0.00009 0.00006 0.00025 0.00031 1.99394 A28 1.90672 0.00001 0.00053 -0.00015 0.00038 1.90710 A29 1.91479 -0.00007 -0.00012 -0.00028 -0.00041 1.91438 A30 1.86655 0.00000 -0.00019 0.00038 0.00019 1.86674 A31 1.92031 -0.00003 -0.00023 -0.00010 -0.00033 1.91997 A32 1.85628 -0.00001 -0.00005 -0.00011 -0.00015 1.85613 A33 2.07090 0.00011 0.00005 0.00030 0.00036 2.07126 A34 2.11906 0.00007 0.00062 0.00004 0.00067 2.11973 A35 2.08867 -0.00018 -0.00041 -0.00034 -0.00074 2.08792 A36 2.11490 -0.00008 -0.00049 -0.00020 -0.00069 2.11422 A37 2.09038 0.00006 0.00029 0.00020 0.00049 2.09088 A38 2.07774 0.00002 0.00020 0.00001 0.00021 2.07795 A39 2.09402 -0.00001 -0.00006 0.00001 -0.00006 2.09396 A40 2.08551 0.00000 -0.00017 -0.00006 -0.00023 2.08527 A41 2.10354 0.00002 0.00023 0.00005 0.00029 2.10383 A42 2.12141 -0.00001 -0.00013 -0.00002 -0.00015 2.12125 A43 2.07908 0.00002 0.00015 0.00005 0.00020 2.07928 A44 2.08269 0.00000 -0.00002 -0.00002 -0.00005 2.08264 A45 2.05750 0.00003 0.00015 0.00005 0.00020 2.05770 A46 2.10948 -0.00003 0.00007 -0.00013 -0.00006 2.10942 A47 2.11597 0.00001 -0.00023 0.00008 -0.00016 2.11581 A48 2.11398 -0.00001 -0.00001 -0.00005 -0.00006 2.11392 A49 2.08658 0.00000 -0.00005 -0.00004 -0.00009 2.08648 A50 2.08258 0.00001 0.00007 0.00009 0.00016 2.08273 A51 2.10156 -0.00002 -0.00015 0.00000 -0.00015 2.10141 A52 2.08944 0.00001 0.00004 -0.00002 0.00001 2.08945 A53 2.09215 0.00000 0.00011 0.00003 0.00014 2.09229 A54 1.93667 0.00001 0.00003 0.00000 0.00002 1.93670 A55 1.94095 -0.00001 0.00000 -0.00003 -0.00003 1.94093 A56 1.94298 -0.00001 -0.00004 0.00001 -0.00003 1.94295 A57 1.87463 0.00000 0.00004 -0.00003 0.00000 1.87464 A58 1.87841 0.00001 -0.00004 0.00007 0.00003 1.87843 A59 1.88738 0.00001 0.00002 -0.00002 0.00001 1.88738 A60 2.03020 -0.00002 -0.00008 0.00010 0.00002 2.03022 A61 2.13386 -0.00005 0.00008 -0.00015 -0.00006 2.13380 A62 2.11883 0.00007 -0.00001 0.00005 0.00004 2.11887 A63 1.93451 -0.00004 -0.00023 -0.00037 -0.00060 1.93391 A64 1.95234 0.00005 0.00044 0.00034 0.00078 1.95312 A65 1.86946 -0.00001 -0.00010 0.00005 -0.00006 1.86940 A66 1.88697 0.00001 0.00009 0.00013 0.00022 1.88719 A67 1.90305 -0.00001 -0.00027 -0.00016 -0.00042 1.90263 A68 1.91720 -0.00001 0.00004 0.00000 0.00004 1.91725 D1 3.13525 0.00001 0.00063 0.00065 0.00127 3.13653 D2 -1.06928 -0.00001 0.00053 0.00054 0.00106 -1.06822 D3 1.05692 0.00000 0.00061 0.00060 0.00120 1.05812 D4 0.00535 0.00000 0.00011 0.00081 0.00092 0.00627 D5 3.13804 -0.00001 -0.00001 0.00024 0.00023 3.13827 D6 3.13866 -0.00001 -0.00033 -0.00061 -0.00094 3.13773 D7 0.00087 -0.00001 -0.00014 -0.00060 -0.00073 0.00013 D8 0.00651 0.00000 -0.00020 -0.00001 -0.00021 0.00630 D9 -3.13128 0.00000 -0.00001 0.00000 0.00000 -3.13129 D10 -3.13370 0.00001 0.00022 0.00034 0.00056 -3.13315 D11 0.00212 0.00000 -0.00009 0.00050 0.00042 0.00253 D12 -0.00045 0.00000 0.00010 -0.00020 -0.00009 -0.00054 D13 3.13536 -0.00001 -0.00020 -0.00003 -0.00023 3.13513 D14 -0.00946 0.00001 0.00039 0.00049 0.00088 -0.00858 D15 3.10395 0.00001 0.00005 0.00032 0.00037 3.10432 D16 3.12837 0.00001 0.00020 0.00048 0.00068 3.12905 D17 -0.04140 0.00001 -0.00014 0.00031 0.00016 -0.04123 D18 0.00644 -0.00002 -0.00049 -0.00077 -0.00126 0.00518 D19 -3.13648 -0.00001 -0.00045 -0.00055 -0.00100 -3.13747 D20 -3.10636 -0.00001 -0.00016 -0.00058 -0.00074 -3.10711 D21 0.03391 0.00000 -0.00012 -0.00036 -0.00048 0.03343 D22 2.60711 -0.00004 -0.01761 0.00321 -0.01439 2.59271 D23 -1.58671 0.00003 -0.01744 0.00376 -0.01367 -1.60038 D24 0.44184 -0.00001 -0.01726 0.00339 -0.01387 0.42798 D25 -0.56322 -0.00004 -0.01795 0.00303 -0.01492 -0.57814 D26 1.52614 0.00003 -0.01778 0.00358 -0.01420 1.51195 D27 -2.72849 -0.00001 -0.01760 0.00321 -0.01439 -2.74288 D28 -0.00041 0.00001 0.00039 0.00057 0.00097 0.00056 D29 -3.14135 0.00002 0.00047 0.00088 0.00134 -3.14001 D30 -3.14068 0.00001 0.00035 0.00035 0.00070 -3.13998 D31 0.00157 0.00002 0.00042 0.00066 0.00108 0.00264 D32 -0.00261 0.00000 -0.00020 -0.00009 -0.00028 -0.00289 D33 -3.13840 0.00000 0.00011 -0.00025 -0.00014 -3.13855 D34 3.13835 -0.00001 -0.00027 -0.00038 -0.00065 3.13770 D35 0.00255 -0.00001 0.00004 -0.00055 -0.00051 0.00205 D36 -0.00255 0.00000 0.00181 -0.00068 0.00114 -0.00141 D37 3.13321 -0.00001 0.00151 -0.00051 0.00100 3.13421 D38 1.75325 0.00005 0.00126 -0.00139 -0.00013 1.75312 D39 -1.28556 0.00005 -0.00203 -0.00132 -0.00335 -1.28891 D40 -0.35853 -0.00002 0.00069 -0.00163 -0.00094 -0.35947 D41 2.88585 -0.00003 -0.00260 -0.00156 -0.00416 2.88169 D42 -2.36763 0.00000 0.00097 -0.00166 -0.00070 -2.36833 D43 0.87675 0.00000 -0.00232 -0.00160 -0.00392 0.87283 D44 -2.19743 -0.00004 -0.00109 -0.00112 -0.00221 -2.19964 D45 0.92469 -0.00001 -0.00090 -0.00003 -0.00093 0.92376 D46 0.84321 -0.00003 0.00219 -0.00116 0.00103 0.84424 D47 -2.31785 0.00001 0.00238 -0.00007 0.00231 -2.31554 D48 -0.12090 0.00005 0.00404 0.00079 0.00483 -0.11607 D49 3.04612 0.00005 0.00435 0.00079 0.00514 3.05126 D50 3.12451 0.00003 0.00070 0.00082 0.00152 3.12602 D51 0.00833 0.00003 0.00100 0.00082 0.00183 0.01016 D52 3.11241 0.00002 0.00056 0.00041 0.00097 3.11338 D53 -0.04528 0.00001 0.00045 0.00002 0.00047 -0.04481 D54 -0.00985 -0.00001 0.00037 -0.00068 -0.00030 -0.01015 D55 3.11564 -0.00003 0.00026 -0.00106 -0.00080 3.11484 D56 -3.10228 -0.00002 -0.00034 -0.00043 -0.00078 -3.10306 D57 0.04820 -0.00001 -0.00032 -0.00025 -0.00057 0.04762 D58 0.02025 0.00001 -0.00017 0.00063 0.00047 0.02072 D59 -3.11245 0.00002 -0.00014 0.00081 0.00067 -3.11179 D60 -0.00293 0.00000 -0.00035 0.00023 -0.00012 -0.00305 D61 -3.13963 -0.00001 -0.00035 -0.00005 -0.00041 -3.14003 D62 -3.12825 0.00001 -0.00023 0.00062 0.00039 -3.12786 D63 0.01823 0.00001 -0.00024 0.00034 0.00010 0.01834 D64 0.00528 0.00001 0.00011 0.00026 0.00037 0.00566 D65 3.12363 0.00000 -0.00015 -0.00007 -0.00022 3.12341 D66 -3.14121 0.00001 0.00011 0.00055 0.00066 -3.14055 D67 -0.02286 0.00000 -0.00015 0.00022 0.00007 -0.02280 D68 0.00524 -0.00001 0.00010 -0.00031 -0.00021 0.00503 D69 3.13541 -0.00001 0.00013 -0.00042 -0.00029 3.13512 D70 -3.11302 0.00000 0.00036 0.00002 0.00039 -3.11264 D71 0.01715 0.00000 0.00040 -0.00009 0.00031 0.01746 D72 -1.45945 0.00003 -0.00437 0.00390 -0.00048 -1.45993 D73 0.62612 0.00002 -0.00431 0.00384 -0.00047 0.62565 D74 2.73206 0.00002 -0.00431 0.00381 -0.00050 2.73156 D75 1.65811 0.00001 -0.00465 0.00356 -0.00109 1.65703 D76 -2.53950 0.00001 -0.00458 0.00350 -0.00108 -2.54058 D77 -0.43356 0.00001 -0.00458 0.00347 -0.00111 -0.43467 D78 -0.01817 0.00000 -0.00007 -0.00014 -0.00021 -0.01838 D79 3.11452 -0.00001 -0.00009 -0.00032 -0.00041 3.11411 D80 3.13481 0.00000 -0.00010 -0.00003 -0.00013 3.13469 D81 -0.01568 -0.00001 -0.00012 -0.00021 -0.00033 -0.01601 D82 -1.12556 -0.00004 -0.00377 -0.00291 -0.00669 -1.13225 D83 0.98181 -0.00002 -0.00351 -0.00277 -0.00629 0.97552 D84 3.08348 -0.00001 -0.00326 -0.00254 -0.00581 3.07767 D85 1.99085 -0.00005 -0.00407 -0.00292 -0.00699 1.98386 D86 -2.18496 -0.00002 -0.00382 -0.00278 -0.00660 -2.19156 D87 -0.08330 -0.00001 -0.00356 -0.00255 -0.00611 -0.08941 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.077263 0.001800 NO RMS Displacement 0.015398 0.001200 NO Predicted change in Energy=-2.239231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038683 -0.215890 -0.009781 2 8 0 0.028644 -0.112577 1.397556 3 6 0 1.238329 -0.024543 2.029888 4 6 0 2.481115 -0.020238 1.414125 5 6 0 3.646344 0.080329 2.185764 6 6 0 3.542632 0.185609 3.567699 7 6 0 2.292899 0.185518 4.187917 8 6 0 1.139403 0.079360 3.428392 9 8 0 -0.078440 0.082200 4.024636 10 1 0 -0.746122 0.006165 3.324018 11 1 0 2.194782 0.268374 5.265077 12 1 0 4.442394 0.267673 4.170011 13 6 0 4.998321 0.034105 1.496637 14 7 0 6.036728 0.820054 2.159292 15 6 0 6.985312 0.143514 2.988112 16 6 0 7.198852 0.537298 4.311071 17 6 0 8.101631 -0.157998 5.104844 18 6 0 8.810478 -1.257689 4.614142 19 6 0 8.590249 -1.638207 3.290762 20 6 0 7.697846 -0.942213 2.481461 21 1 0 7.560740 -1.240376 1.445674 22 1 0 9.132004 -2.486299 2.879556 23 6 0 9.804006 -1.987032 5.481986 24 1 0 10.778157 -1.485470 5.469239 25 1 0 9.468474 -2.023865 6.522411 26 1 0 9.955472 -3.013282 5.136654 27 1 0 8.256180 0.159429 6.133207 28 1 0 6.667040 1.395955 4.704441 29 6 0 6.047794 2.204629 2.094591 30 6 0 5.022590 2.843573 1.176131 31 1 0 5.215466 2.575862 0.131941 32 1 0 4.003516 2.533911 1.424132 33 1 0 5.119183 3.922353 1.289458 34 8 0 6.848700 2.876589 2.714362 35 1 0 5.352156 -0.999802 1.465391 36 1 0 4.892610 0.355461 0.454702 37 1 0 2.560002 -0.090771 0.333024 38 1 0 -1.004034 -0.279803 -0.320147 39 1 0 0.503595 0.666509 -0.465086 40 1 0 0.573818 -1.116462 -0.333243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411160 0.000000 3 C 2.374029 1.367820 0.000000 4 C 2.833949 2.454265 1.386975 0.000000 5 C 4.233602 3.707592 2.415333 1.401177 0.000000 6 C 5.023667 4.140839 2.778280 2.409787 1.389815 7 C 4.781557 3.605805 2.411086 2.787773 2.418987 8 C 3.622125 2.322697 1.405843 2.422268 2.798014 9 O 4.047110 2.636467 2.392550 3.657401 4.153971 10 H 3.432120 2.079813 2.369338 3.750126 4.538158 11 H 5.719039 4.449157 3.386303 3.872352 3.409482 12 H 6.090745 5.226116 3.864137 3.394763 2.146167 13 C 5.189393 4.972828 3.798070 2.519144 1.518181 14 N 6.461780 6.127570 4.873882 3.728773 2.502364 15 C 7.574443 7.140776 5.828743 4.774100 3.434597 16 C 8.396730 7.766774 6.406816 5.564187 4.164860 17 C 9.548501 8.883646 7.521840 6.725368 5.331736 18 C 9.970477 9.422225 8.095460 7.199460 5.861364 19 C 9.276090 8.900160 7.631804 6.592503 5.349446 20 C 8.086817 7.789724 6.539985 5.404028 4.188997 21 H 7.729765 7.616214 6.464707 5.224205 4.196962 22 H 9.807727 9.523761 8.312177 7.243153 6.096014 23 C 11.342750 10.758896 9.441354 8.604679 7.283945 24 H 12.123028 11.576505 10.245573 9.350495 8.005978 25 H 11.612892 10.909975 9.587249 8.884384 7.558527 26 H 11.517548 10.997130 9.724873 8.870262 7.621239 27 H 10.266666 9.496985 8.131501 7.460120 6.069526 28 H 8.291987 7.568320 6.216265 5.509423 4.147193 29 C 6.811513 6.487331 5.301353 4.258434 3.207479 30 C 5.967079 5.807525 4.824481 3.836293 3.247911 31 H 5.883285 5.977675 5.116827 3.982512 3.592772 32 H 5.033628 4.775376 3.815611 2.973463 2.593785 33 H 6.680162 6.496610 5.584555 4.745415 4.211148 34 O 7.959944 7.561895 6.353057 5.399816 4.284106 35 H 5.569888 5.397365 4.265368 3.033983 2.143692 36 H 4.909459 4.976565 3.997422 2.622394 2.150686 37 H 2.547591 2.746175 2.151872 1.086268 2.154544 38 H 1.089803 2.011192 3.258222 3.901454 5.294838 39 H 1.096391 2.074123 2.691148 2.813119 4.153009 40 H 1.096370 2.073804 2.686680 2.809410 4.149472 6 7 8 9 10 6 C 0.000000 7 C 1.395171 0.000000 8 C 2.409607 1.385172 0.000000 9 O 3.651253 2.379198 1.355971 0.000000 10 H 4.299417 3.164512 1.889830 0.970796 0.000000 11 H 2.169019 1.084788 2.126726 2.596323 3.533465 12 H 1.085857 2.151139 3.390459 4.526972 5.263534 13 C 2.535998 3.819061 4.315666 5.671560 6.028161 14 N 2.933709 4.305137 5.113026 6.435776 6.930083 15 C 3.491380 4.843556 5.862816 7.139659 7.739946 16 C 3.747563 4.920090 6.140500 7.297132 8.023651 17 C 4.823417 5.890681 7.165155 8.254581 9.026683 18 C 5.561326 6.689047 7.876490 9.008645 9.725757 19 C 5.374145 6.617210 7.647488 8.868175 9.480131 20 C 4.440462 5.779033 6.704734 7.993837 8.538730 21 H 4.762522 6.107636 6.848828 8.170515 8.607322 22 H 6.233274 7.458134 8.412223 9.630195 10.197415 23 C 6.898526 7.925359 9.141256 10.201388 10.951477 24 H 7.665584 8.742631 9.975937 11.063913 11.816765 25 H 6.980523 7.862577 9.130714 10.090488 10.894435 26 H 7.336146 8.357479 9.497667 10.559261 11.266180 27 H 5.366568 6.272603 7.613865 8.597553 9.431673 28 H 3.538226 4.567829 5.823787 6.905765 7.667597 29 C 3.538690 4.749532 5.512539 6.764653 7.245828 30 C 3.869709 4.856678 5.271877 6.462172 6.778078 31 H 4.507340 5.541306 5.806323 7.028290 7.234170 32 H 3.212759 4.009946 4.271419 5.425484 5.705973 33 H 4.651791 5.509345 5.931465 7.017355 7.340148 34 O 4.347372 5.492590 6.397686 7.583581 8.142010 35 H 3.016501 4.263354 4.771295 6.100151 6.454104 36 H 3.397358 4.552392 4.796418 6.126209 6.336425 37 H 3.391913 3.874000 3.410036 4.540847 4.459361 38 H 6.000344 5.604367 4.332997 4.457007 3.664456 39 H 5.072511 5.008332 3.988504 4.564842 4.044151 40 H 5.072139 5.009120 3.987452 4.566546 4.046986 11 12 13 14 15 11 H 0.000000 12 H 2.500186 0.000000 13 C 4.702750 2.740537 0.000000 14 N 4.970996 2.624884 1.461204 0.000000 15 C 5.305595 2.806908 2.486886 1.429846 0.000000 16 C 5.101290 2.773203 3.607850 2.461835 1.396741 17 C 5.924385 3.800674 4.763045 3.727826 2.411977 18 C 6.820559 4.648026 5.091180 4.246998 2.817548 19 C 6.959523 4.648673 4.349421 3.720718 2.417013 20 C 6.284724 3.861735 3.034883 2.443091 1.393989 21 H 6.757046 4.406848 2.862323 2.660308 2.150671 22 H 7.836069 5.589461 5.035100 4.586009 3.396467 23 C 7.939408 5.962538 6.562211 5.754338 4.324774 24 H 8.763103 6.701000 7.176154 6.225137 4.816145 25 H 7.729285 6.003866 7.033912 6.237111 4.832690 26 H 8.426985 6.487920 6.863647 6.238245 4.837711 27 H 6.124220 4.290783 5.668081 4.599390 3.392194 28 H 4.646165 2.551017 3.863841 2.684537 2.148416 29 C 5.352268 3.261361 2.483972 1.386130 2.434238 30 C 5.598895 3.991892 2.827794 2.467733 3.798140 31 H 6.387340 4.715017 2.893107 2.804904 4.148058 32 H 4.812176 3.587242 2.691454 2.758934 4.129302 33 H 6.140785 4.702374 3.895639 3.350039 4.543951 34 O 5.913365 3.836100 3.603675 2.279635 2.750145 35 H 5.100480 3.122360 1.093225 2.064465 2.508595 36 H 5.515938 3.743518 1.095478 2.104871 3.292794 37 H 4.958580 4.288864 2.704623 4.031437 5.166019 38 H 6.459694 7.079889 6.279133 7.545173 8.657565 39 H 5.987770 6.095681 4.944780 6.125887 7.362795 40 H 5.990532 6.095983 4.924275 6.309216 7.329815 16 17 18 19 20 16 C 0.000000 17 C 1.388713 0.000000 18 C 2.431290 1.397345 0.000000 19 C 2.776660 2.391790 1.394500 0.000000 20 C 2.405290 2.767702 2.426068 1.391315 0.000000 21 H 3.391399 3.854041 3.406074 2.150002 1.086533 22 H 3.863735 3.381503 2.149802 1.087128 2.144642 23 C 3.811839 2.526991 1.507379 2.529100 3.811916 24 H 4.271343 3.009777 2.157506 3.091284 4.325536 25 H 4.074404 2.712787 2.159045 3.370989 4.542507 26 H 4.570248 3.404466 2.160125 2.676188 4.054165 27 H 2.140306 1.087279 2.150123 3.379733 3.854945 28 H 1.083908 2.152474 3.412376 3.860487 3.386921 29 C 3.002950 4.343026 5.095901 4.760492 3.574207 30 C 4.459020 5.824491 6.556551 6.106243 4.815917 31 H 5.055164 6.366608 6.907268 6.255053 4.905029 32 H 4.746688 6.130951 6.903570 6.475260 5.181646 33 H 4.991369 6.332569 7.177188 6.853711 5.633328 34 O 2.853833 4.061152 4.954794 4.873255 3.918997 35 H 3.724359 4.638304 4.684136 3.771575 2.556946 36 H 4.497043 5.673207 5.937414 5.068578 3.696087 37 H 6.143147 7.313305 7.665385 6.892507 5.633665 38 H 9.455325 10.599929 11.028514 10.340899 9.165725 39 H 8.225255 9.456959 9.924989 9.209347 7.938978 40 H 8.258065 9.335920 9.609325 8.812989 7.661899 21 22 23 24 25 21 H 0.000000 22 H 2.465200 0.000000 23 C 4.677772 2.733770 0.000000 24 H 5.157608 3.227683 1.095764 0.000000 25 H 5.479650 3.687472 1.093811 1.764740 0.000000 26 H 4.743551 2.459737 1.093337 1.766815 1.770999 27 H 4.941261 4.284062 2.725280 3.083328 2.527431 28 H 4.285850 4.947540 4.678647 5.078268 4.779981 29 C 3.818135 5.668626 6.569139 6.883416 7.013330 30 C 4.815962 6.942367 8.045934 8.384386 8.487669 31 H 4.667963 6.965208 8.396290 8.713478 8.948948 32 H 5.186478 7.322715 8.399452 8.855172 8.753944 33 H 5.713088 7.726705 8.628192 8.873506 9.036462 34 O 4.366460 5.831066 6.328379 6.485178 6.736386 35 H 2.221735 4.300788 6.076728 6.760780 6.600471 36 H 3.263072 5.650484 7.408284 7.948225 7.963468 37 H 5.250425 7.444097 9.087530 9.791014 9.474827 38 H 8.797510 10.855689 12.385197 13.182968 12.630748 39 H 7.555826 9.776311 11.353703 12.058766 11.680423 40 H 7.210892 9.243433 10.944000 11.744509 11.266689 26 27 28 29 30 26 H 0.000000 27 H 3.734543 0.000000 28 H 5.517424 2.468954 0.000000 29 C 7.193795 5.036887 2.801559 0.000000 30 C 8.621010 6.498718 4.153165 1.517518 0.000000 31 H 8.874308 7.148447 4.940345 2.163927 1.095082 32 H 8.943151 6.774859 4.376041 2.176469 1.093575 33 H 9.289438 6.889286 4.521135 2.112140 1.089009 34 O 7.085909 4.588296 2.487104 1.215359 2.387869 35 H 6.222764 5.618334 4.237926 3.338889 3.868309 36 H 7.674743 6.602837 4.721389 2.728206 2.593850 37 H 9.290259 8.133337 6.179596 4.531741 3.922441 38 H 12.544296 11.295586 9.322019 7.856949 6.950865 39 H 11.586990 10.192996 8.077385 6.297293 5.277738 40 H 11.024207 10.122330 8.295653 6.847513 6.144238 31 32 33 34 35 31 H 0.000000 32 H 1.772100 0.000000 33 H 1.778245 1.786231 0.000000 34 O 3.070308 3.142800 2.472894 0.000000 35 H 3.818657 3.782547 4.930806 4.338891 0.000000 36 H 2.266846 2.544785 3.670269 3.910044 1.751974 37 H 3.768667 3.187978 4.854827 5.733143 3.147177 38 H 6.858672 6.002920 7.598864 8.990911 6.641363 39 H 5.118964 4.393834 5.914609 7.433283 5.478310 40 H 5.949331 5.308146 6.977332 8.037816 5.106977 36 37 38 39 40 36 H 0.000000 37 H 2.378022 0.000000 38 H 5.981167 3.628322 0.000000 39 H 4.495132 2.332222 1.785906 0.000000 40 H 4.630267 2.332569 1.785998 1.789218 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.221897 0.446376 1.612652 2 8 0 4.854703 -0.448582 0.585232 3 6 0 3.530819 -0.507370 0.246404 4 6 0 2.510112 0.239190 0.816058 5 6 0 1.191702 0.082111 0.368378 6 6 0 0.921343 -0.818426 -0.655109 7 6 0 1.947855 -1.566963 -1.231710 8 6 0 3.251210 -1.418939 -0.786678 9 8 0 4.254023 -2.140807 -1.345186 10 1 0 5.078731 -1.886529 -0.900614 11 1 0 1.753736 -2.272834 -2.032229 12 1 0 -0.098084 -0.941140 -1.008372 13 6 0 0.082066 0.872740 1.038070 14 7 0 -1.023958 1.224538 0.150338 15 6 0 -2.219845 0.442399 0.201042 16 6 0 -2.752097 -0.138828 -0.952114 17 6 0 -3.896184 -0.921659 -0.869877 18 6 0 -4.538295 -1.151738 0.349684 19 6 0 -3.998340 -0.562916 1.492649 20 6 0 -2.859867 0.233706 1.421707 21 1 0 -2.471050 0.703484 2.320975 22 1 0 -4.479847 -0.719210 2.454715 23 6 0 -5.792624 -1.984913 0.418024 24 1 0 -6.677205 -1.381592 0.185176 25 1 0 -5.760002 -2.808826 -0.300672 26 1 0 -5.934366 -2.408960 1.415761 27 1 0 -4.297951 -1.368702 -1.775919 28 1 0 -2.274277 0.039450 -1.908546 29 6 0 -0.893454 2.215522 -0.810014 30 6 0 0.397035 3.013482 -0.782490 31 1 0 0.474909 3.595364 0.141931 32 1 0 1.277201 2.368385 -0.853654 33 1 0 0.369572 3.696403 -1.630314 34 8 0 -1.770460 2.457346 -1.615916 35 1 0 -0.340278 0.281095 1.854601 36 1 0 0.497702 1.777187 1.495557 37 1 0 2.724823 0.951169 1.607869 38 1 0 6.299747 0.344657 1.737410 39 1 0 4.980235 1.479975 1.338160 40 1 0 4.717986 0.192562 2.552694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5697015 0.1504249 0.1386805 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.2972205581 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003902 -0.000005 0.000301 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.278094184 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000042384 0.000072933 0.000147982 2 8 -0.000036187 -0.000075833 -0.000085665 3 6 0.000020827 0.000010681 -0.000026918 4 6 -0.000044031 0.000015621 0.000014679 5 6 -0.000032741 -0.000018074 0.000007023 6 6 0.000047710 0.000051443 -0.000014239 7 6 0.000028025 -0.000011774 -0.000016974 8 6 0.000012271 0.000000849 0.000047462 9 8 -0.000032757 -0.000005026 0.000040030 10 1 -0.000024460 0.000011453 -0.000010891 11 1 -0.000037023 -0.000012554 0.000010801 12 1 0.000023298 0.000022272 -0.000009262 13 6 0.000002788 -0.000026354 0.000002817 14 7 -0.000030411 -0.000078814 0.000057254 15 6 -0.000012826 0.000012392 -0.000075735 16 6 0.000002004 0.000026181 0.000044002 17 6 -0.000000610 0.000047706 -0.000006204 18 6 0.000037112 -0.000054473 -0.000021292 19 6 0.000006355 -0.000008319 0.000023442 20 6 -0.000038285 0.000013229 -0.000019957 21 1 0.000012646 -0.000008505 -0.000004583 22 1 -0.000005275 -0.000002946 -0.000008151 23 6 0.000014468 0.000015892 -0.000007099 24 1 -0.000008315 0.000012362 0.000011284 25 1 -0.000004998 -0.000011182 -0.000003393 26 1 0.000007493 0.000008655 -0.000011248 27 1 0.000001942 0.000003037 0.000007226 28 1 -0.000000610 -0.000006365 0.000010267 29 6 -0.000057041 -0.000008890 -0.000064471 30 6 -0.000092331 -0.000037821 0.000030855 31 1 0.000030610 0.000016798 -0.000003750 32 1 0.000014746 0.000009781 -0.000017175 33 1 -0.000005019 0.000009366 0.000004692 34 8 0.000097917 0.000057066 0.000031863 35 1 0.000032279 -0.000004501 -0.000027097 36 1 0.000006841 -0.000004779 0.000008545 37 1 0.000026088 -0.000009112 -0.000020956 38 1 -0.000016373 -0.000003281 -0.000005202 39 1 -0.000015466 -0.000005004 -0.000035341 40 1 0.000026956 -0.000024108 -0.000004622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147982 RMS 0.000033613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113748 RMS 0.000023480 Search for a local minimum. Step number 11 out of a maximum of 206 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 1 2 3 4 5 6 7 8 9 10 11 DE= -1.26D-06 DEPred=-2.24D-07 R= 5.64D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 4.7829D-01 1.2046D-01 Trust test= 5.64D+00 RLast= 4.02D-02 DXMaxT set to 2.84D-01 ITU= 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00123 0.00251 0.00647 0.01049 0.01253 Eigenvalues --- 0.01376 0.01417 0.01511 0.01543 0.01948 Eigenvalues --- 0.01964 0.02041 0.02062 0.02087 0.02095 Eigenvalues --- 0.02111 0.02117 0.02119 0.02123 0.02125 Eigenvalues --- 0.02129 0.02134 0.02145 0.02151 0.02161 Eigenvalues --- 0.02173 0.02204 0.02596 0.04241 0.05719 Eigenvalues --- 0.06570 0.07117 0.07159 0.07189 0.07477 Eigenvalues --- 0.10146 0.10403 0.10609 0.13822 0.15523 Eigenvalues --- 0.15662 0.15968 0.15994 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16013 0.16046 0.16070 0.16226 0.16279 Eigenvalues --- 0.16945 0.21999 0.22465 0.22950 0.23091 Eigenvalues --- 0.23421 0.23755 0.24476 0.24631 0.24873 Eigenvalues --- 0.24922 0.24973 0.25084 0.25133 0.25788 Eigenvalues --- 0.26311 0.29790 0.30733 0.31710 0.33491 Eigenvalues --- 0.34139 0.34171 0.34222 0.34233 0.34294 Eigenvalues --- 0.34370 0.34385 0.34425 0.34562 0.34845 Eigenvalues --- 0.34929 0.34934 0.34943 0.35052 0.35183 Eigenvalues --- 0.35227 0.35330 0.35735 0.36366 0.39799 Eigenvalues --- 0.40513 0.41747 0.41868 0.42343 0.43108 Eigenvalues --- 0.45055 0.45605 0.45645 0.45925 0.46128 Eigenvalues --- 0.46419 0.46745 0.47116 0.49469 0.50912 Eigenvalues --- 0.51685 0.52491 0.55290 0.89364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.03396722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13507 0.31147 -0.88863 0.10730 0.33480 Iteration 1 RMS(Cart)= 0.00699395 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66671 -0.00009 0.00034 -0.00028 0.00006 2.66676 R2 2.05943 0.00002 -0.00003 0.00002 0.00000 2.05942 R3 2.07188 0.00001 -0.00006 0.00003 -0.00003 2.07185 R4 2.07184 0.00003 -0.00004 0.00006 0.00002 2.07186 R5 2.58480 -0.00001 0.00002 -0.00015 -0.00014 2.58467 R6 2.62100 -0.00002 0.00013 -0.00021 -0.00008 2.62093 R7 2.65666 0.00005 0.00013 0.00007 0.00020 2.65686 R8 2.64784 -0.00002 0.00012 -0.00001 0.00011 2.64796 R9 2.05275 0.00003 0.00002 0.00003 0.00006 2.05281 R10 2.62637 -0.00001 0.00000 -0.00013 -0.00013 2.62624 R11 2.86895 0.00001 0.00004 -0.00001 0.00003 2.86897 R12 2.63649 0.00006 0.00012 0.00006 0.00018 2.63667 R13 2.05197 0.00001 -0.00004 0.00003 -0.00001 2.05196 R14 2.61759 0.00003 0.00006 -0.00010 -0.00004 2.61755 R15 2.04995 0.00001 0.00000 0.00000 0.00000 2.04996 R16 2.56241 0.00006 0.00006 -0.00006 0.00001 2.56242 R17 1.83454 0.00003 0.00001 -0.00001 0.00000 1.83454 R18 2.76128 -0.00003 -0.00009 -0.00012 -0.00021 2.76106 R19 2.06590 0.00002 0.00007 -0.00004 0.00003 2.06593 R20 2.07015 -0.00001 -0.00009 0.00010 0.00001 2.07016 R21 2.70202 -0.00003 0.00018 0.00002 0.00020 2.70222 R22 2.61941 0.00005 -0.00003 -0.00003 -0.00005 2.61935 R23 2.63946 0.00006 0.00005 0.00002 0.00006 2.63952 R24 2.63426 0.00001 0.00000 -0.00006 -0.00006 2.63420 R25 2.62429 0.00001 0.00006 -0.00010 -0.00004 2.62425 R26 2.04829 0.00000 0.00006 -0.00001 0.00005 2.04834 R27 2.64060 0.00005 0.00010 0.00003 0.00013 2.64072 R28 2.05466 0.00001 0.00001 0.00000 0.00001 2.05467 R29 2.63522 0.00000 0.00008 -0.00012 -0.00003 2.63519 R30 2.84853 -0.00001 0.00004 0.00001 0.00005 2.84859 R31 2.62921 0.00002 0.00007 0.00003 0.00010 2.62931 R32 2.05438 0.00000 0.00001 -0.00001 -0.00001 2.05437 R33 2.05325 0.00000 0.00003 -0.00003 0.00000 2.05325 R34 2.07069 -0.00001 -0.00001 -0.00003 -0.00004 2.07066 R35 2.06700 0.00000 -0.00001 0.00003 0.00002 2.06702 R36 2.06611 0.00000 -0.00001 -0.00001 -0.00003 2.06608 R37 2.86769 0.00002 0.00018 -0.00004 0.00014 2.86783 R38 2.29670 0.00011 0.00014 -0.00008 0.00006 2.29675 R39 2.06940 0.00000 0.00004 0.00004 0.00008 2.06949 R40 2.06656 -0.00002 0.00003 -0.00011 -0.00008 2.06647 R41 2.05793 0.00001 -0.00001 0.00002 0.00001 2.05794 A1 1.85616 0.00000 -0.00021 0.00012 -0.00009 1.85607 A2 1.93718 0.00006 0.00000 0.00014 0.00014 1.93732 A3 1.93675 -0.00001 -0.00003 -0.00010 -0.00014 1.93661 A4 1.91203 -0.00002 0.00004 -0.00007 -0.00003 1.91200 A5 1.91220 0.00000 0.00007 0.00002 0.00009 1.91229 A6 1.90879 -0.00002 0.00013 -0.00011 0.00003 1.90882 A7 2.04818 -0.00010 0.00023 -0.00050 -0.00027 2.04791 A8 2.19865 -0.00006 0.00013 -0.00028 -0.00015 2.19850 A9 1.98494 0.00006 -0.00010 0.00022 0.00012 1.98506 A10 2.09956 0.00001 -0.00003 0.00005 0.00003 2.09959 A11 2.09542 0.00001 0.00002 0.00002 0.00004 2.09546 A12 2.10217 0.00002 -0.00005 -0.00004 -0.00008 2.10209 A13 2.08559 -0.00003 0.00003 0.00002 0.00004 2.08563 A14 2.08399 0.00002 -0.00003 -0.00001 -0.00003 2.08396 A15 2.08106 -0.00003 -0.00025 -0.00024 -0.00048 2.08057 A16 2.11777 0.00001 0.00028 0.00024 0.00053 2.11829 A17 2.10466 -0.00003 0.00004 -0.00003 0.00001 2.10468 A18 2.08913 -0.00001 0.00000 0.00005 0.00006 2.08919 A19 2.08939 0.00003 -0.00004 -0.00003 -0.00007 2.08932 A20 2.09692 0.00002 0.00000 0.00005 0.00005 2.09697 A21 2.12050 0.00003 -0.00014 0.00005 -0.00009 2.12041 A22 2.06576 -0.00005 0.00014 -0.00010 0.00004 2.06580 A23 2.08579 -0.00003 -0.00001 -0.00010 -0.00010 2.08569 A24 2.09529 0.00002 0.00000 0.00003 0.00003 2.09532 A25 2.10209 0.00001 0.00000 0.00007 0.00007 2.10216 A26 1.87570 0.00002 0.00010 -0.00007 0.00003 1.87573 A27 1.99394 -0.00002 0.00007 0.00011 0.00018 1.99411 A28 1.90710 0.00006 0.00033 -0.00009 0.00024 1.90734 A29 1.91438 -0.00001 -0.00023 0.00007 -0.00016 1.91422 A30 1.86674 -0.00003 0.00008 -0.00001 0.00008 1.86682 A31 1.91997 0.00002 -0.00017 -0.00005 -0.00022 1.91976 A32 1.85613 -0.00001 -0.00009 -0.00004 -0.00013 1.85600 A33 2.07126 -0.00002 -0.00030 0.00021 -0.00009 2.07117 A34 2.11973 0.00001 0.00032 -0.00013 0.00020 2.11993 A35 2.08792 0.00001 -0.00009 0.00002 -0.00006 2.08786 A36 2.11422 0.00003 -0.00003 -0.00009 -0.00011 2.11410 A37 2.09088 -0.00002 -0.00016 0.00015 -0.00001 2.09087 A38 2.07795 0.00000 0.00019 -0.00007 0.00012 2.07807 A39 2.09396 -0.00001 -0.00005 0.00002 -0.00003 2.09393 A40 2.08527 0.00002 -0.00005 0.00002 -0.00003 2.08524 A41 2.10383 -0.00001 0.00010 -0.00004 0.00006 2.10389 A42 2.12125 0.00001 -0.00014 0.00005 -0.00009 2.12117 A43 2.07928 0.00000 0.00012 -0.00001 0.00011 2.07939 A44 2.08264 0.00000 0.00002 -0.00004 -0.00002 2.08262 A45 2.05770 -0.00001 0.00017 -0.00005 0.00012 2.05781 A46 2.10942 -0.00001 -0.00015 -0.00010 -0.00024 2.10918 A47 2.11581 0.00002 -0.00002 0.00015 0.00013 2.11594 A48 2.11392 0.00001 -0.00006 0.00001 -0.00005 2.11386 A49 2.08648 0.00000 -0.00005 0.00001 -0.00004 2.08644 A50 2.08273 -0.00001 0.00012 -0.00002 0.00010 2.08283 A51 2.10141 0.00000 -0.00011 0.00004 -0.00007 2.10134 A52 2.08945 0.00001 -0.00014 0.00009 -0.00005 2.08940 A53 2.09229 -0.00002 0.00025 -0.00014 0.00012 2.09241 A54 1.93670 0.00000 0.00006 -0.00001 0.00004 1.93674 A55 1.94093 0.00000 -0.00008 0.00001 -0.00006 1.94086 A56 1.94295 -0.00001 -0.00001 -0.00002 -0.00003 1.94293 A57 1.87464 0.00000 -0.00002 -0.00003 -0.00005 1.87459 A58 1.87843 0.00001 0.00006 0.00008 0.00014 1.87857 A59 1.88738 0.00000 -0.00001 -0.00003 -0.00004 1.88735 A60 2.03022 0.00000 -0.00001 -0.00002 -0.00003 2.03019 A61 2.13380 -0.00001 0.00005 -0.00004 0.00001 2.13381 A62 2.11887 0.00001 -0.00005 0.00006 0.00001 2.11888 A63 1.93391 -0.00003 -0.00007 -0.00059 -0.00066 1.93325 A64 1.95312 0.00003 0.00028 0.00054 0.00082 1.95393 A65 1.86940 -0.00001 0.00003 -0.00005 -0.00002 1.86938 A66 1.88719 0.00001 -0.00004 0.00020 0.00016 1.88736 A67 1.90263 0.00000 -0.00016 -0.00019 -0.00035 1.90228 A68 1.91725 -0.00001 -0.00005 0.00007 0.00002 1.91726 D1 3.13653 -0.00002 0.00048 -0.00073 -0.00025 3.13627 D2 -1.06822 -0.00002 0.00040 -0.00066 -0.00027 -1.06849 D3 1.05812 -0.00001 0.00055 -0.00077 -0.00023 1.05789 D4 0.00627 -0.00004 -0.00023 -0.00087 -0.00109 0.00518 D5 3.13827 -0.00003 -0.00016 -0.00079 -0.00095 3.13733 D6 3.13773 0.00002 0.00017 0.00009 0.00027 3.13799 D7 0.00013 0.00000 -0.00010 -0.00028 -0.00038 -0.00025 D8 0.00630 0.00001 0.00010 0.00001 0.00011 0.00641 D9 -3.13129 -0.00001 -0.00018 -0.00036 -0.00054 -3.13183 D10 -3.13315 -0.00001 -0.00007 0.00002 -0.00005 -3.13320 D11 0.00253 -0.00001 -0.00015 0.00011 -0.00004 0.00250 D12 -0.00054 0.00000 0.00000 0.00009 0.00008 -0.00046 D13 3.13513 -0.00001 -0.00008 0.00019 0.00010 3.13523 D14 -0.00858 -0.00002 -0.00015 -0.00018 -0.00033 -0.00891 D15 3.10432 -0.00001 0.00006 -0.00013 -0.00007 3.10425 D16 3.12905 0.00000 0.00012 0.00019 0.00031 3.12936 D17 -0.04123 0.00001 0.00033 0.00024 0.00057 -0.04066 D18 0.00518 0.00002 0.00011 0.00025 0.00036 0.00554 D19 -3.13747 0.00002 0.00026 -0.00006 0.00019 -3.13728 D20 -3.10711 0.00001 -0.00009 0.00021 0.00011 -3.10699 D21 0.03343 0.00001 0.00005 -0.00011 -0.00006 0.03337 D22 2.59271 0.00001 0.00411 0.00281 0.00692 2.59964 D23 -1.60038 0.00001 0.00451 0.00281 0.00732 -1.59307 D24 0.42798 0.00002 0.00446 0.00275 0.00721 0.43518 D25 -0.57814 0.00002 0.00432 0.00286 0.00718 -0.57096 D26 1.51195 0.00002 0.00471 0.00286 0.00757 1.51952 D27 -2.74288 0.00003 0.00467 0.00280 0.00746 -2.73541 D28 0.00056 -0.00001 -0.00002 -0.00016 -0.00017 0.00038 D29 -3.14001 -0.00001 0.00000 -0.00001 -0.00001 -3.14002 D30 -3.13998 -0.00001 -0.00016 0.00016 0.00000 -3.13998 D31 0.00264 -0.00001 -0.00015 0.00030 0.00016 0.00280 D32 -0.00289 0.00000 -0.00004 -0.00002 -0.00005 -0.00295 D33 -3.13855 0.00001 0.00004 -0.00011 -0.00007 -3.13862 D34 3.13770 0.00000 -0.00005 -0.00016 -0.00021 3.13749 D35 0.00205 0.00001 0.00003 -0.00025 -0.00023 0.00182 D36 -0.00141 -0.00001 -0.00139 -0.00038 -0.00176 -0.00318 D37 3.13421 -0.00002 -0.00147 -0.00028 -0.00175 3.13246 D38 1.75312 0.00005 -0.00043 -0.00115 -0.00158 1.75154 D39 -1.28891 0.00004 0.00016 -0.00230 -0.00214 -1.29105 D40 -0.35947 0.00001 -0.00095 -0.00110 -0.00205 -0.36152 D41 2.88169 -0.00001 -0.00036 -0.00226 -0.00261 2.87907 D42 -2.36833 0.00003 -0.00081 -0.00102 -0.00183 -2.37016 D43 0.87283 0.00001 -0.00021 -0.00218 -0.00239 0.87044 D44 -2.19964 0.00000 0.00109 -0.00103 0.00005 -2.19959 D45 0.92376 -0.00001 0.00110 -0.00109 0.00001 0.92377 D46 0.84424 0.00001 0.00052 0.00010 0.00062 0.84486 D47 -2.31554 0.00000 0.00053 0.00004 0.00058 -2.31496 D48 -0.11607 0.00003 0.00056 0.00125 0.00181 -0.11426 D49 3.05126 0.00002 0.00082 0.00113 0.00195 3.05320 D50 3.12602 0.00002 0.00117 0.00007 0.00124 3.12727 D51 0.01016 0.00001 0.00143 -0.00005 0.00138 0.01154 D52 3.11338 0.00000 -0.00002 -0.00016 -0.00018 3.11320 D53 -0.04481 0.00000 -0.00017 -0.00003 -0.00020 -0.04501 D54 -0.01015 0.00000 -0.00003 -0.00011 -0.00013 -0.01029 D55 3.11484 0.00001 -0.00018 0.00002 -0.00015 3.11468 D56 -3.10306 0.00000 0.00008 0.00011 0.00020 -3.10286 D57 0.04762 0.00000 -0.00007 0.00027 0.00021 0.04783 D58 0.02072 0.00000 0.00009 0.00006 0.00015 0.02087 D59 -3.11179 0.00000 -0.00006 0.00022 0.00017 -3.11162 D60 -0.00305 0.00000 -0.00013 0.00009 -0.00003 -0.00308 D61 -3.14003 0.00000 -0.00013 0.00016 0.00003 -3.14000 D62 -3.12786 -0.00001 0.00003 -0.00004 -0.00001 -3.12787 D63 0.01834 0.00000 0.00002 0.00003 0.00005 0.01839 D64 0.00566 0.00000 0.00020 -0.00003 0.00018 0.00584 D65 3.12341 0.00000 0.00023 0.00007 0.00030 3.12371 D66 -3.14055 0.00000 0.00021 -0.00010 0.00012 -3.14044 D67 -0.02280 0.00000 0.00024 0.00000 0.00023 -0.02256 D68 0.00503 0.00000 -0.00014 -0.00002 -0.00016 0.00487 D69 3.13512 0.00000 -0.00020 0.00002 -0.00018 3.13494 D70 -3.11264 0.00000 -0.00016 -0.00012 -0.00027 -3.11291 D71 0.01746 0.00000 -0.00022 -0.00007 -0.00029 0.01717 D72 -1.45993 0.00002 0.00273 0.00427 0.00701 -1.45292 D73 0.62565 0.00002 0.00270 0.00424 0.00693 0.63258 D74 2.73156 0.00001 0.00263 0.00420 0.00682 2.73838 D75 1.65703 0.00002 0.00276 0.00437 0.00713 1.66416 D76 -2.54058 0.00002 0.00272 0.00433 0.00705 -2.53353 D77 -0.43467 0.00001 0.00265 0.00429 0.00694 -0.42773 D78 -0.01838 0.00000 -0.00001 0.00000 0.00000 -0.01838 D79 3.11411 0.00000 0.00014 -0.00015 -0.00002 3.11409 D80 3.13469 0.00000 0.00006 -0.00004 0.00001 3.13470 D81 -0.01601 0.00000 0.00020 -0.00020 0.00000 -0.01601 D82 -1.13225 -0.00003 -0.00274 -0.00345 -0.00619 -1.13843 D83 0.97552 -0.00001 -0.00266 -0.00323 -0.00588 0.96964 D84 3.07767 -0.00001 -0.00253 -0.00286 -0.00539 3.07228 D85 1.98386 -0.00002 -0.00300 -0.00333 -0.00633 1.97753 D86 -2.19156 -0.00001 -0.00291 -0.00311 -0.00602 -2.19758 D87 -0.08941 0.00000 -0.00279 -0.00274 -0.00553 -0.09494 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.033799 0.001800 NO RMS Displacement 0.006995 0.001200 NO Predicted change in Energy=-1.244711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040096 -0.228984 -0.008194 2 8 0 0.029527 -0.121270 1.398839 3 6 0 1.238932 -0.027139 2.030670 4 6 0 2.481531 -0.021808 1.414629 5 6 0 3.646730 0.084979 2.185587 6 6 0 3.543029 0.195750 3.567025 7 6 0 2.293368 0.194597 4.187598 8 6 0 1.139975 0.082077 3.428875 9 8 0 -0.077736 0.083763 4.025400 10 1 0 -0.745436 0.004615 3.325142 11 1 0 2.195369 0.281682 5.264437 12 1 0 4.442652 0.282828 4.168832 13 6 0 4.998330 0.039626 1.495632 14 7 0 6.037556 0.823489 2.159229 15 6 0 6.985133 0.144706 2.987549 16 6 0 7.198814 0.536842 4.311010 17 6 0 8.100305 -0.160598 5.104329 18 6 0 8.807633 -1.260885 4.612585 19 6 0 8.587417 -1.639618 3.288709 20 6 0 7.696270 -0.941406 2.479842 21 1 0 7.559062 -1.238077 1.443642 22 1 0 9.128187 -2.488001 2.876819 23 6 0 9.799506 -1.992695 5.480293 24 1 0 10.772445 -1.488701 5.474342 25 1 0 9.459870 -2.036162 6.519139 26 1 0 9.954758 -3.016630 5.129858 27 1 0 8.255060 0.155426 6.133098 28 1 0 6.668118 1.395913 4.705053 29 6 0 6.051020 2.208062 2.095569 30 6 0 5.025688 2.849540 1.178901 31 1 0 5.221011 2.586954 0.133817 32 1 0 4.006608 2.537420 1.423579 33 1 0 5.120583 3.927959 1.297064 34 8 0 6.854053 2.878135 2.714690 35 1 0 5.351698 -0.994368 1.461439 36 1 0 4.892097 0.363626 0.454564 37 1 0 2.560311 -0.096948 0.333800 38 1 0 -1.002373 -0.297688 -0.318360 39 1 0 0.501779 0.653605 -0.466366 40 1 0 0.578573 -1.128660 -0.328622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411189 0.000000 3 C 2.373797 1.367747 0.000000 4 C 2.833364 2.454071 1.386935 0.000000 5 C 4.233090 3.707515 2.415380 1.401238 0.000000 6 C 5.023259 4.140801 2.778296 2.409755 1.389746 7 C 4.781351 3.605818 2.411087 2.787758 2.419019 8 C 3.622144 2.322819 1.405950 2.422344 2.798141 9 O 4.047415 2.636734 2.392668 3.657474 4.154101 10 H 3.432602 2.080158 2.369468 3.750210 4.538300 11 H 5.718970 4.449280 3.386354 3.872340 3.409466 12 H 6.090319 5.226071 3.864147 3.394765 2.146135 13 C 5.188230 4.972350 3.797868 2.518852 1.518196 14 N 6.463354 6.129206 4.875130 3.730184 2.502427 15 C 7.572823 7.139691 5.827862 4.773283 3.433896 16 C 8.395788 7.766114 6.406108 5.563621 4.164001 17 C 9.545131 8.880859 7.519550 6.723375 5.330450 18 C 9.964241 9.417113 8.091578 7.195957 5.859743 19 C 9.269097 8.894632 7.627777 6.588728 5.348038 20 C 8.081761 7.785894 6.537191 5.401282 4.187939 21 H 7.724050 7.612041 6.461812 5.221252 4.196106 22 H 9.798972 9.516904 8.307356 7.238657 6.094621 23 C 11.334912 10.752348 9.436458 8.600394 7.282065 24 H 12.117276 11.571079 10.241236 9.347315 8.004261 25 H 11.601901 10.900259 9.579475 8.877548 7.554569 26 H 11.509607 10.991534 9.721504 8.866849 7.621019 27 H 10.263960 9.494691 8.129533 7.458485 6.068321 28 H 8.293712 7.569926 6.217191 5.510384 4.146690 29 C 6.818813 6.493812 5.306272 4.263479 3.208768 30 C 5.978514 5.816847 4.831182 3.843559 3.249267 31 H 5.898436 5.990514 5.127230 3.993854 3.598333 32 H 5.043430 4.783975 3.821722 2.979193 2.593189 33 H 6.692924 6.505803 5.590009 4.751746 4.210726 34 O 7.968581 7.569811 6.359095 5.405440 4.285859 35 H 5.564058 5.393674 4.263145 3.030828 2.143898 36 H 4.909912 4.977084 3.997802 2.623187 2.150587 37 H 2.546738 2.745864 2.151810 1.086298 2.154651 38 H 1.089801 2.011147 3.258003 3.900890 5.294369 39 H 1.096374 2.074233 2.691096 2.813138 4.152940 40 H 1.096380 2.073743 2.686202 2.808077 4.148223 6 7 8 9 10 6 C 0.000000 7 C 1.395266 0.000000 8 C 2.409705 1.385149 0.000000 9 O 3.651382 2.379228 1.355974 0.000000 10 H 4.299532 3.164530 1.889851 0.970798 0.000000 11 H 2.169051 1.084790 2.126732 2.596420 3.533549 12 H 1.085852 2.151176 3.390503 4.527042 5.263598 13 C 2.536325 3.819361 4.315801 5.671695 6.028199 14 N 2.932338 4.304501 5.113511 6.436349 6.931009 15 C 3.490913 4.843064 5.862129 7.138975 7.739205 16 C 3.746281 4.918919 6.139585 7.296235 8.022862 17 C 4.822763 5.889573 7.163256 8.252524 9.024408 18 C 5.561567 6.688399 7.873861 9.005701 9.722146 19 C 5.375117 6.617205 7.645147 8.865531 9.476655 20 C 4.441227 5.779125 6.703222 7.992177 8.536504 21 H 4.763731 6.108141 6.847528 8.169053 8.605174 22 H 6.234813 7.458501 8.409614 9.627161 10.193261 23 C 6.898796 7.924482 9.137859 10.197466 10.946676 24 H 7.664182 8.739791 9.971748 11.058865 11.811462 25 H 6.978926 7.859460 9.124545 10.083588 10.886444 26 H 7.339761 8.360427 9.497143 10.558561 11.264061 27 H 5.365593 6.271227 7.612007 8.595524 9.429544 28 H 3.535771 4.566110 5.823673 6.905810 7.668158 29 C 3.536184 4.748744 5.515059 6.767462 7.249747 30 C 3.865749 4.854540 5.274467 6.465061 6.782759 31 H 4.507815 5.543248 5.812630 7.034707 7.242342 32 H 3.208221 4.007969 4.274051 5.428791 5.710776 33 H 4.644436 5.503302 5.931330 7.017421 7.342746 34 O 4.345634 5.492784 6.401460 7.587896 8.147515 35 H 3.020125 4.266024 4.771598 6.100411 6.453402 36 H 3.396407 4.551649 4.796271 6.126045 6.336472 37 H 3.391924 3.874018 3.410116 4.540909 4.459418 38 H 6.000032 5.604276 4.333087 4.457432 3.665039 39 H 5.072187 5.007980 3.988338 4.564704 4.043794 40 H 5.071305 5.008770 3.987460 4.567080 4.048124 11 12 13 14 15 11 H 0.000000 12 H 2.500126 0.000000 13 C 4.703092 2.741154 0.000000 14 N 4.969735 2.621934 1.461093 0.000000 15 C 5.305169 2.806905 2.486814 1.429952 0.000000 16 C 5.099862 2.771492 3.607729 2.461879 1.396775 17 C 5.923640 3.801343 4.762881 3.727865 2.411966 18 C 6.821030 4.651132 5.090924 4.246987 2.817434 19 C 6.960831 4.652902 4.349314 3.720808 2.416987 20 C 6.285684 3.864902 3.034794 2.443150 1.393959 21 H 6.758502 4.410422 2.862268 2.660282 2.150612 22 H 7.838101 5.594732 5.035106 4.586165 3.396482 23 C 7.939917 5.966056 6.561946 5.754357 4.324691 24 H 8.760396 6.701414 7.176790 6.225381 4.816211 25 H 7.727849 6.006175 7.032059 6.236878 4.832457 26 H 8.432384 6.495638 6.863999 6.238239 4.837583 27 H 6.122938 4.290575 5.667962 4.599486 3.392243 28 H 4.643264 2.545426 3.863689 2.684492 2.148450 29 C 5.349645 3.254503 2.483988 1.386101 2.434262 30 C 5.594301 3.983419 2.827841 2.467752 3.798257 31 H 6.386865 4.711282 2.897069 2.806929 4.149757 32 H 4.808444 3.579068 2.688434 2.757442 4.128279 33 H 6.131253 4.689736 3.895319 3.349911 4.543929 34 O 5.911523 3.829491 3.603740 2.279644 2.750139 35 H 5.104264 3.128509 1.093243 2.064440 2.508906 36 H 5.514883 3.742234 1.095483 2.104622 3.293135 37 H 4.958601 4.288928 2.704153 4.033686 5.165252 38 H 6.459787 7.079561 6.277960 7.546925 8.655922 39 H 5.987377 6.095327 4.944227 6.129228 7.363585 40 H 5.990443 6.095121 4.922098 6.308786 7.325467 16 17 18 19 20 16 C 0.000000 17 C 1.388691 0.000000 18 C 2.431269 1.397411 0.000000 19 C 2.776742 2.391914 1.394482 0.000000 20 C 2.405380 2.767821 2.426063 1.391369 0.000000 21 H 3.391447 3.854158 3.406119 2.150121 1.086532 22 H 3.863814 3.381589 2.149755 1.087124 2.144746 23 C 3.811742 2.526898 1.507407 2.529202 3.812022 24 H 4.269309 3.006842 2.157548 3.094206 4.327749 25 H 4.075359 2.714377 2.159031 3.369584 4.541442 26 H 4.570876 3.405374 2.160118 2.674998 4.053382 27 H 2.140359 1.087283 2.150171 3.379821 3.855069 28 H 1.083933 2.152512 3.412426 3.860594 3.386992 29 C 3.003096 4.343127 5.095868 4.760413 3.574026 30 C 4.458829 5.824361 6.556591 6.106533 4.816194 31 H 5.056046 6.367524 6.908624 6.256992 4.907145 32 H 4.746551 6.130707 6.902660 6.473806 5.179915 33 H 4.990250 6.331691 7.177125 6.854451 5.634167 34 O 2.854601 4.061701 4.954792 4.872796 3.918338 35 H 3.725117 4.639037 4.684467 3.771623 2.556750 36 H 4.497013 5.673423 5.937979 5.069591 3.697060 37 H 6.142931 7.311192 7.661056 6.887476 5.629981 38 H 9.454469 10.596372 11.021714 10.333238 9.160279 39 H 8.227225 9.456911 9.922108 9.205271 7.936303 40 H 8.253949 9.329017 9.599502 8.802713 7.654029 21 22 23 24 25 21 H 0.000000 22 H 2.465453 0.000000 23 C 4.677989 2.733875 0.000000 24 H 5.160929 3.232539 1.095744 0.000000 25 H 5.478200 3.685195 1.093820 1.764700 0.000000 26 H 4.742446 2.457407 1.093321 1.766875 1.770970 27 H 4.941382 4.284087 2.725048 3.078041 2.530543 28 H 4.285847 4.947642 4.678595 5.075264 4.781623 29 C 3.817732 5.668537 6.569160 6.882878 7.014389 30 C 4.816294 6.942822 8.046027 8.384293 8.488238 31 H 4.670438 6.967443 8.397655 8.714964 8.950612 32 H 5.184082 7.321020 8.398603 8.854088 8.753310 33 H 5.714508 7.727940 8.628202 8.873184 9.037157 34 O 4.365295 5.830385 6.328446 6.483728 6.739022 35 H 2.220848 4.300711 6.077075 6.762563 6.598692 36 H 3.264419 5.651863 7.408972 7.950332 7.962575 37 H 5.246088 7.437814 9.082191 9.787813 9.466936 38 H 8.791311 10.845962 12.376510 13.176503 12.618724 39 H 7.551943 9.770440 11.349598 12.056868 11.673882 40 H 7.202786 9.231391 10.932322 11.735376 11.251348 26 27 28 29 30 26 H 0.000000 27 H 3.735961 0.000000 28 H 5.518424 2.469111 0.000000 29 C 7.193294 5.037137 2.801749 0.000000 30 C 8.620774 6.498551 4.152632 1.517590 0.000000 31 H 8.875187 7.149067 4.940536 2.163549 1.095126 32 H 8.942285 6.775161 4.376613 2.177077 1.093531 33 H 9.289073 6.887974 4.518906 2.112196 1.089016 34 O 7.084890 4.589278 2.488593 1.215389 2.387966 35 H 6.223745 5.619247 4.238801 3.338671 3.868041 36 H 7.675614 6.602925 4.720860 2.727260 2.592736 37 H 9.284641 8.131772 6.181469 4.538937 3.933709 38 H 12.535328 11.292772 9.324130 7.864870 6.963071 39 H 11.582192 10.193845 8.081976 6.306657 5.291010 40 H 11.012370 10.115887 8.294210 6.852598 6.154311 31 32 33 34 35 31 H 0.000000 32 H 1.772205 0.000000 33 H 1.778067 1.786210 0.000000 34 O 3.067983 3.144995 2.473199 0.000000 35 H 3.821718 3.779447 4.930491 4.338662 0.000000 36 H 2.270298 2.539382 3.669671 3.908989 1.751907 37 H 3.784527 3.196762 4.866492 5.740729 3.141460 38 H 6.874309 6.013492 7.612903 9.000482 6.635304 39 H 5.135096 4.405052 5.929961 7.444396 5.473021 40 H 5.964216 5.316181 6.988713 8.043495 5.099517 36 37 38 39 40 36 H 0.000000 37 H 2.379903 0.000000 38 H 5.981599 3.627441 0.000000 39 H 4.495230 2.332627 1.785872 0.000000 40 H 4.631068 2.330348 1.786060 1.789228 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.219082 0.433486 1.622530 2 8 0 4.853244 -0.454977 0.588968 3 6 0 3.530307 -0.508826 0.245940 4 6 0 2.509610 0.236050 0.817714 5 6 0 1.192009 0.084568 0.365553 6 6 0 0.922640 -0.808421 -0.664692 7 6 0 1.949229 -1.555354 -1.243460 8 6 0 3.251664 -1.413086 -0.793948 9 8 0 4.254497 -2.133420 -1.354405 10 1 0 5.078754 -1.882653 -0.907009 11 1 0 1.755757 -2.255375 -2.049258 12 1 0 -0.096037 -0.926688 -1.021600 13 6 0 0.082685 0.873335 1.037987 14 7 0 -1.024824 1.225808 0.152562 15 6 0 -2.219399 0.441421 0.202464 16 6 0 -2.751869 -0.137475 -0.951805 17 6 0 -3.894374 -0.922673 -0.870515 18 6 0 -4.534572 -1.157443 0.349234 19 6 0 -3.994543 -0.570782 1.493252 20 6 0 -2.857615 0.228220 1.423261 21 1 0 -2.468619 0.696325 2.323323 22 1 0 -4.474781 -0.730680 2.455355 23 6 0 -5.787061 -1.993524 0.416430 24 1 0 -6.672460 -1.393135 0.179248 25 1 0 -5.750300 -2.819424 -0.299797 26 1 0 -5.930518 -2.415093 1.414954 27 1 0 -4.296422 -1.367933 -1.777315 28 1 0 -2.275441 0.044510 -1.908261 29 6 0 -0.897499 2.220123 -0.804727 30 6 0 0.392435 3.019131 -0.777585 31 1 0 0.468443 3.602562 0.146067 32 1 0 1.273626 2.375325 -0.847050 33 1 0 0.364813 3.701017 -1.626245 34 8 0 -1.776726 2.464014 -1.607626 35 1 0 -0.338033 0.280447 1.854480 36 1 0 0.498390 1.777474 1.496034 37 1 0 2.723639 0.941999 1.615129 38 1 0 6.296278 0.328539 1.750203 39 1 0 4.980755 1.469165 1.353076 40 1 0 4.711433 0.175530 2.559439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5685697 0.1504763 0.1387478 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.2641380776 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001823 -0.000074 -0.000256 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.278095337 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000017052 0.000033241 0.000143148 2 8 -0.000038715 -0.000048591 -0.000098406 3 6 0.000053604 0.000011567 0.000042458 4 6 -0.000026556 -0.000009417 0.000013002 5 6 -0.000052723 -0.000004366 -0.000003594 6 6 0.000038754 0.000025897 0.000011801 7 6 0.000028439 -0.000005399 -0.000035347 8 6 0.000045168 0.000003378 -0.000006419 9 8 -0.000029213 0.000010243 0.000029095 10 1 -0.000024798 -0.000005179 -0.000010673 11 1 -0.000027310 -0.000016037 0.000008368 12 1 0.000005218 0.000018076 -0.000013839 13 6 0.000019091 -0.000000673 -0.000016526 14 7 0.000043434 -0.000104485 0.000109048 15 6 -0.000039122 0.000030733 -0.000123818 16 6 0.000019882 0.000013039 0.000033377 17 6 -0.000003324 0.000027481 -0.000038419 18 6 0.000045322 -0.000046232 -0.000009031 19 6 -0.000005743 0.000008068 0.000038299 20 6 -0.000041027 0.000030107 0.000008394 21 1 0.000020675 -0.000016291 0.000000399 22 1 -0.000006730 -0.000000046 -0.000015038 23 6 0.000000528 0.000021107 -0.000010576 24 1 -0.000005858 0.000011214 0.000006586 25 1 -0.000002735 -0.000010422 -0.000001762 26 1 0.000009752 0.000005661 -0.000011354 27 1 -0.000002312 0.000006266 0.000004302 28 1 0.000003310 -0.000008627 0.000009236 29 6 -0.000079945 0.000034845 -0.000041706 30 6 -0.000037236 -0.000025508 0.000004428 31 1 0.000015212 0.000009188 0.000004296 32 1 0.000013381 -0.000000543 0.000001481 33 1 0.000000078 0.000009575 0.000001808 34 8 0.000044385 0.000013410 0.000014585 35 1 0.000005172 -0.000006804 -0.000011515 36 1 0.000010580 -0.000005412 0.000006139 37 1 0.000026740 0.000011436 0.000005108 38 1 -0.000015918 -0.000010100 -0.000014927 39 1 0.000001279 0.000003358 -0.000021605 40 1 0.000006311 -0.000013759 -0.000010803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143148 RMS 0.000032865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082427 RMS 0.000017443 Search for a local minimum. Step number 12 out of a maximum of 206 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.15D-06 DEPred=-1.24D-06 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 4.7829D-01 8.8543D-02 Trust test= 9.26D-01 RLast= 2.95D-02 DXMaxT set to 2.84D-01 ITU= 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00090 0.00206 0.00647 0.01075 0.01250 Eigenvalues --- 0.01357 0.01396 0.01512 0.01549 0.01962 Eigenvalues --- 0.01978 0.02036 0.02060 0.02086 0.02094 Eigenvalues --- 0.02111 0.02117 0.02121 0.02124 0.02128 Eigenvalues --- 0.02132 0.02142 0.02146 0.02155 0.02162 Eigenvalues --- 0.02176 0.02255 0.02614 0.04223 0.05705 Eigenvalues --- 0.06555 0.07117 0.07140 0.07189 0.07462 Eigenvalues --- 0.10160 0.10437 0.10615 0.13886 0.15247 Eigenvalues --- 0.15785 0.15885 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16012 0.16041 0.16062 0.16258 0.16327 Eigenvalues --- 0.16960 0.21987 0.22406 0.22932 0.23040 Eigenvalues --- 0.23410 0.23871 0.24521 0.24725 0.24902 Eigenvalues --- 0.24952 0.24985 0.25128 0.25268 0.26039 Eigenvalues --- 0.27232 0.30014 0.30986 0.31744 0.33808 Eigenvalues --- 0.34082 0.34167 0.34190 0.34246 0.34301 Eigenvalues --- 0.34369 0.34387 0.34402 0.34587 0.34846 Eigenvalues --- 0.34927 0.34930 0.34947 0.35052 0.35193 Eigenvalues --- 0.35231 0.35326 0.35840 0.36701 0.38796 Eigenvalues --- 0.40793 0.41751 0.41860 0.42482 0.43217 Eigenvalues --- 0.45196 0.45562 0.45660 0.45784 0.46241 Eigenvalues --- 0.46430 0.46722 0.47270 0.49779 0.51597 Eigenvalues --- 0.52279 0.53840 0.55436 0.89287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.67553952D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55706 -0.40506 0.01350 -0.27016 0.10465 Iteration 1 RMS(Cart)= 0.01157164 RMS(Int)= 0.00002255 Iteration 2 RMS(Cart)= 0.00004624 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66676 -0.00008 0.00013 -0.00021 -0.00008 2.66669 R2 2.05942 0.00002 0.00000 0.00005 0.00004 2.05947 R3 2.07185 0.00002 -0.00004 0.00006 0.00002 2.07187 R4 2.07186 0.00002 0.00001 0.00002 0.00003 2.07189 R5 2.58467 0.00006 -0.00006 0.00004 -0.00001 2.58466 R6 2.62093 0.00000 -0.00006 -0.00002 -0.00008 2.62084 R7 2.65686 -0.00002 0.00024 -0.00009 0.00015 2.65701 R8 2.64796 -0.00001 0.00013 0.00006 0.00020 2.64815 R9 2.05281 0.00000 0.00004 -0.00003 0.00001 2.05282 R10 2.62624 -0.00001 -0.00017 -0.00004 -0.00021 2.62603 R11 2.86897 0.00002 0.00009 0.00009 0.00019 2.86916 R12 2.63667 0.00001 0.00021 -0.00001 0.00020 2.63687 R13 2.05196 0.00000 -0.00005 -0.00003 -0.00009 2.05188 R14 2.61755 0.00000 -0.00008 -0.00006 -0.00014 2.61741 R15 2.04996 0.00001 0.00000 0.00001 0.00001 2.04997 R16 2.56242 0.00005 0.00005 0.00000 0.00006 2.56248 R17 1.83454 0.00003 0.00001 0.00003 0.00004 1.83458 R18 2.76106 -0.00001 -0.00024 -0.00005 -0.00030 2.76077 R19 2.06593 0.00001 0.00004 0.00000 0.00005 2.06598 R20 2.07016 -0.00001 0.00000 0.00001 0.00001 2.07017 R21 2.70222 -0.00008 0.00015 -0.00018 -0.00003 2.70219 R22 2.61935 0.00004 0.00003 0.00004 0.00006 2.61941 R23 2.63952 0.00004 0.00007 0.00005 0.00012 2.63964 R24 2.63420 -0.00001 -0.00002 -0.00008 -0.00010 2.63410 R25 2.62425 -0.00001 -0.00002 -0.00008 -0.00010 2.62415 R26 2.04834 -0.00001 0.00004 0.00000 0.00004 2.04838 R27 2.64072 0.00002 0.00011 0.00001 0.00012 2.64085 R28 2.05467 0.00001 0.00001 0.00001 0.00003 2.05469 R29 2.63519 -0.00002 -0.00001 -0.00007 -0.00008 2.63511 R30 2.84859 -0.00002 0.00003 -0.00004 0.00000 2.84858 R31 2.62931 0.00001 0.00009 0.00005 0.00014 2.62945 R32 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R33 2.05325 0.00000 0.00000 -0.00001 -0.00001 2.05324 R34 2.07066 0.00000 -0.00003 -0.00001 -0.00005 2.07061 R35 2.06702 0.00000 0.00002 0.00002 0.00004 2.06706 R36 2.06608 0.00000 -0.00003 0.00000 -0.00003 2.06605 R37 2.86783 -0.00001 0.00010 -0.00002 0.00008 2.86791 R38 2.29675 0.00005 0.00009 -0.00004 0.00005 2.29680 R39 2.06949 0.00000 0.00003 0.00002 0.00005 2.06954 R40 2.06647 -0.00001 -0.00002 -0.00006 -0.00008 2.06639 R41 2.05794 0.00001 0.00001 0.00002 0.00003 2.05797 A1 1.85607 0.00002 -0.00012 0.00021 0.00009 1.85615 A2 1.93732 0.00002 0.00013 0.00006 0.00018 1.93751 A3 1.93661 0.00000 -0.00010 0.00004 -0.00006 1.93656 A4 1.91200 -0.00001 -0.00003 -0.00003 -0.00005 1.91195 A5 1.91229 -0.00001 0.00007 -0.00013 -0.00006 1.91223 A6 1.90882 -0.00002 0.00004 -0.00014 -0.00010 1.90872 A7 2.04791 0.00004 -0.00007 0.00031 0.00024 2.04815 A8 2.19850 0.00003 -0.00007 0.00022 0.00015 2.19865 A9 1.98506 -0.00002 0.00004 -0.00019 -0.00016 1.98490 A10 2.09959 -0.00001 0.00003 -0.00003 0.00000 2.09959 A11 2.09546 0.00000 0.00000 0.00000 -0.00001 2.09545 A12 2.10209 0.00003 -0.00004 0.00007 0.00003 2.10212 A13 2.08563 -0.00003 0.00004 -0.00007 -0.00003 2.08561 A14 2.08396 0.00002 0.00001 0.00002 0.00003 2.08399 A15 2.08057 0.00001 -0.00063 0.00006 -0.00057 2.08001 A16 2.11829 -0.00003 0.00062 -0.00008 0.00055 2.11884 A17 2.10468 -0.00003 0.00000 -0.00006 -0.00006 2.10462 A18 2.08919 0.00000 0.00008 0.00004 0.00011 2.08930 A19 2.08932 0.00003 -0.00008 0.00003 -0.00005 2.08927 A20 2.09697 0.00001 0.00005 0.00004 0.00009 2.09706 A21 2.12041 0.00002 -0.00012 0.00005 -0.00007 2.12034 A22 2.06580 -0.00004 0.00007 -0.00009 -0.00002 2.06579 A23 2.08569 0.00000 -0.00009 0.00003 -0.00006 2.08563 A24 2.09532 -0.00001 0.00005 -0.00010 -0.00006 2.09527 A25 2.10216 0.00001 0.00004 0.00007 0.00012 2.10227 A26 1.87573 0.00001 0.00005 0.00004 0.00010 1.87582 A27 1.99411 -0.00003 0.00014 -0.00008 0.00006 1.99417 A28 1.90734 0.00003 0.00018 -0.00005 0.00013 1.90747 A29 1.91422 0.00000 -0.00024 0.00008 -0.00015 1.91407 A30 1.86682 0.00000 0.00019 0.00018 0.00037 1.86719 A31 1.91976 0.00001 -0.00015 -0.00012 -0.00027 1.91949 A32 1.85600 -0.00001 -0.00013 -0.00001 -0.00014 1.85586 A33 2.07117 0.00003 -0.00013 0.00029 0.00016 2.07133 A34 2.11993 -0.00004 0.00005 -0.00020 -0.00014 2.11979 A35 2.08786 0.00001 0.00000 -0.00003 -0.00003 2.08784 A36 2.11410 0.00001 0.00007 -0.00016 -0.00009 2.11401 A37 2.09087 0.00002 -0.00014 0.00027 0.00012 2.09099 A38 2.07807 -0.00002 0.00007 -0.00010 -0.00003 2.07805 A39 2.09393 0.00000 -0.00003 0.00005 0.00003 2.09396 A40 2.08524 0.00001 0.00004 0.00001 0.00005 2.08529 A41 2.10389 -0.00001 -0.00001 -0.00006 -0.00008 2.10381 A42 2.12117 0.00002 -0.00005 0.00005 0.00001 2.12117 A43 2.07939 -0.00001 0.00006 -0.00005 0.00000 2.07939 A44 2.08262 0.00000 -0.00001 0.00000 -0.00001 2.08261 A45 2.05781 -0.00003 0.00007 -0.00011 -0.00003 2.05778 A46 2.10918 0.00000 -0.00022 -0.00005 -0.00027 2.10891 A47 2.11594 0.00002 0.00015 0.00016 0.00030 2.11625 A48 2.11386 0.00002 -0.00004 0.00007 0.00002 2.11389 A49 2.08644 0.00001 -0.00002 0.00005 0.00003 2.08646 A50 2.08283 -0.00002 0.00007 -0.00012 -0.00005 2.08278 A51 2.10134 0.00001 -0.00003 0.00003 0.00000 2.10134 A52 2.08940 0.00002 -0.00006 0.00017 0.00011 2.08951 A53 2.09241 -0.00003 0.00009 -0.00020 -0.00011 2.09230 A54 1.93674 0.00000 0.00005 -0.00001 0.00004 1.93678 A55 1.94086 0.00000 -0.00008 0.00002 -0.00007 1.94080 A56 1.94293 0.00000 -0.00002 -0.00001 -0.00003 1.94289 A57 1.87459 0.00000 -0.00005 -0.00002 -0.00006 1.87452 A58 1.87857 0.00000 0.00012 0.00005 0.00017 1.87874 A59 1.88735 0.00000 -0.00003 -0.00002 -0.00005 1.88730 A60 2.03019 0.00001 -0.00001 -0.00002 -0.00003 2.03017 A61 2.13381 -0.00002 -0.00003 -0.00007 -0.00010 2.13372 A62 2.11888 0.00001 0.00003 0.00008 0.00011 2.11899 A63 1.93325 -0.00001 -0.00033 -0.00031 -0.00065 1.93261 A64 1.95393 0.00000 0.00044 0.00023 0.00066 1.95460 A65 1.86938 0.00000 0.00000 -0.00004 -0.00004 1.86934 A66 1.88736 0.00002 0.00008 0.00013 0.00021 1.88757 A67 1.90228 0.00000 -0.00018 -0.00012 -0.00030 1.90198 A68 1.91726 0.00001 -0.00002 0.00011 0.00009 1.91735 D1 3.13627 -0.00001 -0.00017 0.00016 0.00000 3.13627 D2 -1.06849 0.00000 -0.00020 0.00029 0.00008 -1.06840 D3 1.05789 0.00000 -0.00013 0.00017 0.00004 1.05793 D4 0.00518 -0.00002 -0.00075 -0.00023 -0.00098 0.00420 D5 3.13733 -0.00002 -0.00065 -0.00032 -0.00097 3.13636 D6 3.13799 0.00001 0.00028 -0.00007 0.00021 3.13820 D7 -0.00025 0.00001 -0.00027 0.00022 -0.00004 -0.00029 D8 0.00641 0.00000 0.00018 0.00003 0.00020 0.00661 D9 -3.13183 0.00000 -0.00037 0.00032 -0.00005 -3.13188 D10 -3.13320 0.00000 -0.00011 -0.00001 -0.00012 -3.13332 D11 0.00250 -0.00001 -0.00011 0.00010 -0.00001 0.00249 D12 -0.00046 0.00000 -0.00002 -0.00009 -0.00011 -0.00057 D13 3.13523 0.00000 -0.00001 0.00002 0.00000 3.13524 D14 -0.00891 -0.00001 -0.00031 -0.00002 -0.00033 -0.00924 D15 3.10425 0.00000 -0.00002 -0.00003 -0.00005 3.10420 D16 3.12936 -0.00001 0.00023 -0.00030 -0.00007 3.12929 D17 -0.04066 0.00000 0.00052 -0.00032 0.00020 -0.04046 D18 0.00554 0.00001 0.00029 0.00007 0.00036 0.00590 D19 -3.13728 0.00001 0.00030 0.00006 0.00036 -3.13692 D20 -3.10699 0.00000 0.00002 0.00008 0.00010 -3.10689 D21 0.03337 0.00001 0.00003 0.00007 0.00010 0.03347 D22 2.59964 0.00001 0.01078 0.00107 0.01185 2.61149 D23 -1.59307 0.00001 0.01124 0.00122 0.01246 -1.58061 D24 0.43518 0.00001 0.01106 0.00123 0.01228 0.44747 D25 -0.57096 0.00001 0.01106 0.00106 0.01212 -0.55884 D26 1.51952 0.00001 0.01153 0.00120 0.01273 1.53225 D27 -2.73541 0.00002 0.01134 0.00121 0.01255 -2.72286 D28 0.00038 -0.00001 -0.00014 -0.00014 -0.00028 0.00011 D29 -3.14002 -0.00001 0.00000 -0.00023 -0.00023 -3.14025 D30 -3.13998 -0.00001 -0.00015 -0.00012 -0.00027 -3.14026 D31 0.00280 -0.00001 -0.00001 -0.00021 -0.00023 0.00258 D32 -0.00295 0.00000 0.00000 0.00015 0.00015 -0.00280 D33 -3.13862 0.00001 -0.00001 0.00004 0.00003 -3.13858 D34 3.13749 0.00000 -0.00013 0.00024 0.00010 3.13759 D35 0.00182 0.00001 -0.00014 0.00013 -0.00001 0.00181 D36 -0.00318 0.00000 -0.00200 0.00014 -0.00186 -0.00504 D37 3.13246 0.00000 -0.00200 0.00026 -0.00174 3.13072 D38 1.75154 0.00003 -0.00086 0.00004 -0.00082 1.75072 D39 -1.29105 0.00002 -0.00002 -0.00075 -0.00078 -1.29182 D40 -0.36152 0.00001 -0.00131 0.00003 -0.00129 -0.36281 D41 2.87907 0.00001 -0.00048 -0.00077 -0.00124 2.87783 D42 -2.37016 0.00002 -0.00119 0.00000 -0.00119 -2.37135 D43 0.87044 0.00001 -0.00035 -0.00080 -0.00115 0.86929 D44 -2.19959 -0.00001 0.00042 -0.00109 -0.00067 -2.20025 D45 0.92377 -0.00001 0.00055 -0.00106 -0.00051 0.92326 D46 0.84486 0.00000 -0.00040 -0.00032 -0.00072 0.84415 D47 -2.31496 0.00000 -0.00027 -0.00029 -0.00056 -2.31552 D48 -0.11426 0.00001 0.00017 0.00039 0.00056 -0.11370 D49 3.05320 0.00001 0.00040 0.00076 0.00116 3.05436 D50 3.12727 0.00000 0.00102 -0.00043 0.00059 3.12786 D51 0.01154 0.00000 0.00125 -0.00006 0.00119 0.01274 D52 3.11320 0.00000 -0.00012 0.00004 -0.00007 3.11313 D53 -0.04501 0.00000 -0.00024 0.00020 -0.00004 -0.04506 D54 -0.01029 0.00000 -0.00024 0.00001 -0.00023 -0.01052 D55 3.11468 0.00000 -0.00036 0.00016 -0.00020 3.11448 D56 -3.10286 0.00000 0.00010 -0.00002 0.00008 -3.10278 D57 0.04783 0.00000 0.00013 0.00007 0.00020 0.04803 D58 0.02087 0.00000 0.00023 0.00001 0.00024 0.02111 D59 -3.11162 0.00000 0.00025 0.00010 0.00036 -3.11126 D60 -0.00308 0.00000 0.00002 -0.00001 0.00001 -0.00308 D61 -3.14000 0.00000 0.00004 0.00012 0.00015 -3.13985 D62 -3.12787 0.00000 0.00014 -0.00017 -0.00002 -3.12790 D63 0.01839 0.00000 0.00016 -0.00004 0.00012 0.01851 D64 0.00584 0.00000 0.00021 0.00000 0.00021 0.00605 D65 3.12371 0.00000 0.00026 0.00011 0.00036 3.12407 D66 -3.14044 0.00000 0.00019 -0.00013 0.00006 -3.14037 D67 -0.02256 0.00000 0.00024 -0.00002 0.00022 -0.02235 D68 0.00487 0.00000 -0.00022 0.00002 -0.00020 0.00466 D69 3.13494 0.00000 -0.00026 -0.00004 -0.00030 3.13465 D70 -3.11291 0.00000 -0.00026 -0.00009 -0.00035 -3.11326 D71 0.01717 0.00000 -0.00030 -0.00014 -0.00044 0.01673 D72 -1.45292 0.00001 0.00651 0.00347 0.00998 -1.44293 D73 0.63258 0.00001 0.00643 0.00345 0.00989 0.64247 D74 2.73838 0.00001 0.00633 0.00343 0.00976 2.74814 D75 1.66416 0.00001 0.00655 0.00358 0.01014 1.67429 D76 -2.53353 0.00001 0.00648 0.00356 0.01004 -2.52349 D77 -0.42773 0.00001 0.00637 0.00354 0.00992 -0.41781 D78 -0.01838 0.00000 0.00001 -0.00003 -0.00002 -0.01840 D79 3.11409 0.00000 -0.00002 -0.00012 -0.00014 3.11396 D80 3.13470 0.00000 0.00004 0.00003 0.00007 3.13478 D81 -0.01601 0.00000 0.00002 -0.00006 -0.00004 -0.01605 D82 -1.13843 -0.00001 -0.00360 -0.00187 -0.00547 -1.14390 D83 0.96964 0.00000 -0.00342 -0.00178 -0.00520 0.96444 D84 3.07228 0.00000 -0.00319 -0.00153 -0.00472 3.06756 D85 1.97753 -0.00001 -0.00382 -0.00225 -0.00607 1.97146 D86 -2.19758 -0.00001 -0.00365 -0.00215 -0.00580 -2.20338 D87 -0.09494 0.00000 -0.00342 -0.00191 -0.00532 -0.10026 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.055840 0.001800 NO RMS Displacement 0.011574 0.001200 NO Predicted change in Energy=-9.270099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041173 -0.251559 -0.006533 2 8 0 0.030631 -0.134451 1.399709 3 6 0 1.239661 -0.030399 2.030687 4 6 0 2.482239 -0.024429 1.414709 5 6 0 3.647000 0.092910 2.184984 6 6 0 3.542747 0.213817 3.565416 7 6 0 2.292936 0.211980 4.185922 8 6 0 1.140110 0.088962 3.428100 9 8 0 -0.077711 0.089957 4.024470 10 1 0 -0.745115 0.004389 3.324658 11 1 0 2.194519 0.306689 5.262086 12 1 0 4.441841 0.309422 4.166635 13 6 0 4.998536 0.047942 1.494663 14 7 0 6.038817 0.828266 2.160427 15 6 0 6.985112 0.145987 2.987313 16 6 0 7.199595 0.535187 4.311577 17 6 0 8.099642 -0.165525 5.103561 18 6 0 8.804815 -1.266344 4.609732 19 6 0 8.584040 -1.641936 3.285101 20 6 0 7.694261 -0.940371 2.477504 21 1 0 7.556799 -1.234685 1.440670 22 1 0 9.123306 -2.490434 2.871481 23 6 0 9.794785 -2.001800 5.476529 24 1 0 10.765852 -1.494238 5.480052 25 1 0 9.449781 -2.055170 6.513164 26 1 0 9.955519 -3.022212 5.118423 27 1 0 8.254910 0.148162 6.132982 28 1 0 6.670619 1.394564 4.707322 29 6 0 6.054474 2.213002 2.100193 30 6 0 5.029828 2.858367 1.185422 31 1 0 5.228241 2.602166 0.139309 32 1 0 4.010569 2.543637 1.425774 33 1 0 5.123180 3.936231 1.309864 34 8 0 6.859234 2.880145 2.720286 35 1 0 5.350389 -0.986458 1.456573 36 1 0 4.892502 0.375773 0.454769 37 1 0 2.561470 -0.107444 0.334482 38 1 0 -1.001074 -0.327237 -0.315902 39 1 0 0.498594 0.629978 -0.470992 40 1 0 0.583718 -1.150886 -0.321076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411149 0.000000 3 C 2.373931 1.367741 0.000000 4 C 2.833781 2.454121 1.386890 0.000000 5 C 4.233602 3.707624 2.415428 1.401342 0.000000 6 C 5.023586 4.140838 2.778352 2.409768 1.389633 7 C 4.781420 3.605693 2.411052 2.787714 2.418971 8 C 3.622198 2.322763 1.406030 2.422377 2.798186 9 O 4.047190 2.636563 2.392723 3.657496 4.154176 10 H 3.432287 2.080021 2.369580 3.750274 4.538432 11 H 5.718993 4.449154 3.386343 3.872304 3.409392 12 H 6.090641 5.226057 3.864157 3.394789 2.146064 13 C 5.188327 4.972159 3.797710 2.518607 1.518294 14 N 6.467879 6.132195 4.877093 3.732617 2.502427 15 C 7.572281 7.138903 5.827216 4.772629 3.433590 16 C 8.396907 7.766687 6.406493 5.564033 4.164005 17 C 9.542504 8.878537 7.517988 6.721812 5.330188 18 C 9.956963 9.411256 8.087681 7.192044 5.859184 19 C 9.260052 8.887521 7.623025 6.583819 5.347365 20 C 8.075559 7.780898 6.533724 5.397560 4.187310 21 H 7.716577 7.606274 6.457914 5.216949 4.195598 22 H 9.786759 9.507550 8.301239 7.232368 6.093839 23 C 11.325204 10.744587 9.431351 8.595447 7.281301 24 H 12.110557 11.564739 10.236662 9.343747 8.003410 25 H 11.587983 10.888387 9.570703 8.869317 7.551136 26 H 11.499389 10.985053 9.718602 8.863076 7.622759 27 H 10.262499 9.493287 8.128617 7.457588 6.068160 28 H 8.299380 7.574143 6.220145 5.513381 4.147140 29 C 6.831701 6.502915 5.312260 4.270463 3.209036 30 C 5.998256 5.830510 4.839918 3.853997 3.249476 31 H 5.922050 6.007730 5.139696 4.008262 3.602982 32 H 5.061692 4.797159 3.830080 2.988457 2.591264 33 H 6.715451 6.520167 5.597808 4.761553 4.209045 34 O 7.983048 7.580338 6.366036 5.412870 4.286453 35 H 5.555945 5.387855 4.259312 3.025481 2.144097 36 H 4.913424 4.979059 3.998967 2.625074 2.150566 37 H 2.547343 2.746012 2.151796 1.086305 2.154733 38 H 1.089824 2.011194 3.258141 3.901304 5.294860 39 H 1.096386 2.074334 2.691408 2.814065 4.153927 40 H 1.096395 2.073680 2.686362 2.808244 4.148622 6 7 8 9 10 6 C 0.000000 7 C 1.395371 0.000000 8 C 2.409794 1.385075 0.000000 9 O 3.651546 2.379269 1.356004 0.000000 10 H 4.299720 3.164589 1.889954 0.970818 0.000000 11 H 2.169109 1.084797 2.126662 2.596477 3.533619 12 H 1.085806 2.151200 3.390496 4.527110 5.263695 13 C 2.536702 3.819694 4.315937 5.671858 6.028293 14 N 2.929489 4.302797 5.113794 6.436743 6.932239 15 C 3.491229 4.843298 5.861876 7.138788 7.738880 16 C 3.746007 4.918898 6.139788 7.296563 8.023352 17 C 4.824425 5.890875 7.162892 8.252200 9.023475 18 C 5.565144 6.691011 7.872789 9.004518 9.719431 19 C 5.379315 6.620157 7.643857 8.864087 9.473389 20 C 4.444184 5.781083 6.702242 7.991134 8.534244 21 H 4.767108 6.110443 6.846592 8.168013 8.602703 22 H 6.239965 7.462222 8.408004 9.625306 10.188977 23 C 6.902846 7.927435 9.136232 10.195592 10.942798 24 H 7.665280 8.739352 9.968547 11.054920 11.806523 25 H 6.980728 7.859800 9.119515 10.078108 10.878615 26 H 7.348970 8.369274 9.499896 10.561630 11.264168 27 H 5.366673 6.272181 7.611850 8.595451 9.429094 28 H 3.532945 4.564480 5.824735 6.907116 7.670559 29 C 3.528795 4.743788 5.515964 6.768593 7.253393 30 C 3.856090 4.847365 5.275331 6.466161 6.787599 31 H 4.503700 5.541126 5.817658 7.039800 7.250922 32 H 3.197654 4.000664 4.274842 5.430267 5.715774 33 H 4.630513 5.491088 5.929018 7.015139 7.345453 34 O 4.338506 5.488012 6.403130 7.589944 8.152384 35 H 3.025797 4.270084 4.771781 6.100576 6.451875 36 H 3.394731 4.550393 4.796186 6.125967 6.336949 37 H 3.391909 3.873981 3.410177 4.540953 4.459503 38 H 6.000306 5.604255 4.333063 4.457070 3.664583 39 H 5.072736 5.008117 3.988378 4.564310 4.042912 40 H 5.071793 5.009177 3.987871 4.567379 4.048683 11 12 13 14 15 11 H 0.000000 12 H 2.500095 0.000000 13 C 4.703503 2.741846 0.000000 14 N 4.966987 2.616181 1.460935 0.000000 15 C 5.305676 2.808156 2.486785 1.429937 0.000000 16 C 5.099653 2.770773 3.607918 2.461858 1.396838 17 C 5.926094 3.805642 4.763042 3.727822 2.411996 18 C 6.826127 4.659927 5.091047 4.247026 2.817489 19 C 6.966462 4.662908 4.349390 3.720880 2.417006 20 C 6.289373 3.872129 3.034744 2.443176 1.393906 21 H 6.762626 4.417931 2.862299 2.660468 2.150625 22 H 7.845188 5.606490 5.035147 4.586223 3.396470 23 C 7.946014 5.975916 6.562065 5.754398 4.324748 24 H 8.761198 6.706070 7.177993 6.225656 4.816439 25 H 7.731907 6.014728 7.030079 6.236601 4.832319 26 H 8.446025 6.512014 6.865068 6.238307 4.837606 27 H 6.124698 4.293253 5.668158 4.599435 3.392289 28 H 4.639689 2.537189 3.863991 2.684500 2.148553 29 C 5.341428 3.239504 2.483779 1.386134 2.434259 30 C 5.582941 3.966167 2.827560 2.467793 3.798283 31 H 6.380872 4.700474 2.900656 2.808678 4.150968 32 H 4.797840 3.562308 2.685018 2.756085 4.127352 33 H 6.113158 4.666810 3.894672 3.349820 4.543850 34 O 5.902795 3.813703 3.603570 2.279635 2.750049 35 H 5.110154 3.138343 1.093268 2.064599 2.509565 36 H 5.513092 3.739713 1.095489 2.104295 3.293266 37 H 4.958572 4.288935 2.703601 4.037520 5.164334 38 H 6.459692 7.079816 6.278075 7.551652 8.655307 39 H 5.987392 6.095863 4.944901 6.136592 7.366752 40 H 5.990902 6.095667 4.921861 6.311339 7.321554 16 17 18 19 20 16 C 0.000000 17 C 1.388640 0.000000 18 C 2.431284 1.397476 0.000000 19 C 2.776726 2.391909 1.394439 0.000000 20 C 2.405367 2.767833 2.426105 1.391442 0.000000 21 H 3.391483 3.854161 3.406098 2.150117 1.086528 22 H 3.863797 3.381608 2.149733 1.087124 2.144780 23 C 3.811617 2.526760 1.507406 2.529380 3.812215 24 H 4.266391 3.002649 2.157559 3.098376 4.330905 25 H 4.076796 2.716727 2.158999 3.367590 4.539953 26 H 4.571784 3.406634 2.160083 2.673422 4.052382 27 H 2.140325 1.087297 2.150236 3.379823 3.855094 28 H 1.083955 2.152438 3.412440 3.860599 3.387012 29 C 3.002763 4.342847 5.095882 4.760594 3.574217 30 C 4.458464 5.824045 6.556651 6.106865 4.816544 31 H 5.056329 6.367799 6.909554 6.258578 4.908970 32 H 4.746749 6.130759 6.902054 6.472462 5.178228 33 H 4.988876 6.330551 7.177071 6.855294 5.635165 34 O 2.854274 4.061370 4.954661 4.872698 3.918234 35 H 3.726394 4.640349 4.685489 3.772222 2.556982 36 H 4.497006 5.673625 5.938557 5.070442 3.697776 37 H 6.143489 7.308819 7.655075 6.879837 5.624220 38 H 9.455596 10.593383 11.013594 10.323277 9.153573 39 H 8.233187 9.459620 9.919834 9.200232 7.933300 40 H 8.250705 9.321305 9.587108 8.789243 7.644356 21 22 23 24 25 21 H 0.000000 22 H 2.465374 0.000000 23 C 4.678163 2.734213 0.000000 24 H 5.165462 3.239600 1.095720 0.000000 25 H 5.476018 3.682104 1.093840 1.764655 0.000000 26 H 4.740778 2.454407 1.093305 1.766952 1.770944 27 H 4.941399 4.284121 2.724790 3.070607 2.535138 28 H 4.285940 4.947645 4.678395 5.070820 4.783875 29 C 3.818180 5.668768 6.569180 6.882162 7.015675 30 C 4.817034 6.943273 8.046094 8.383972 8.489031 31 H 4.673024 6.969281 8.398556 8.716031 8.951994 32 H 5.181862 7.319291 8.398022 8.852992 8.753033 33 H 5.716466 7.729274 8.628163 8.872441 9.038290 34 O 4.365300 5.830266 6.328327 6.481759 6.741972 35 H 2.220386 4.301024 6.078126 6.765609 6.596686 36 H 3.265586 5.652906 7.409676 7.952776 7.961308 37 H 5.239049 7.427832 9.074694 9.783249 9.456139 38 H 8.783290 10.832447 12.365556 13.168733 12.603263 39 H 7.546501 9.761903 11.345414 12.055862 11.666713 40 H 7.192678 9.214737 10.916961 11.723772 11.230834 26 27 28 29 30 26 H 0.000000 27 H 3.738004 0.000000 28 H 5.519735 2.469008 0.000000 29 C 7.192727 5.036751 2.801177 0.000000 30 C 8.620449 6.498054 4.151951 1.517631 0.000000 31 H 8.875379 7.148914 4.940193 2.163141 1.095153 32 H 8.941855 6.775732 4.377762 2.177547 1.093487 33 H 9.288517 6.886193 4.516344 2.112214 1.089032 34 O 7.083492 4.588914 2.488140 1.215415 2.388097 35 H 6.225806 5.620712 4.240241 3.338642 3.867682 36 H 7.676595 6.603007 4.720577 2.726356 2.591523 37 H 9.276525 8.130387 6.185698 4.550086 3.951320 38 H 12.523645 11.291029 9.330180 7.878521 6.983826 39 H 11.576419 10.198287 8.092801 6.323351 5.314274 40 H 10.996393 10.108886 8.295449 6.863487 6.173454 31 32 33 34 35 31 H 0.000000 32 H 1.772327 0.000000 33 H 1.777910 1.786241 0.000000 34 O 3.065755 3.147045 2.473558 0.000000 35 H 3.824700 3.775929 4.930113 4.338687 0.000000 36 H 2.273557 2.533830 3.668959 3.908003 1.751841 37 H 3.806802 3.212326 4.885185 5.752262 3.132064 38 H 6.898766 6.032571 7.637196 9.016106 6.627014 39 H 5.160577 4.426486 5.957311 7.463595 5.465189 40 H 5.989068 5.333319 7.010380 8.054886 5.090012 36 37 38 39 40 36 H 0.000000 37 H 2.383627 0.000000 38 H 5.985181 3.628089 0.000000 39 H 4.497564 2.334103 1.785866 0.000000 40 H 4.636619 2.330242 1.786054 1.789189 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.215651 0.409442 1.640743 2 8 0 4.851295 -0.465678 0.595395 3 6 0 3.529837 -0.510824 0.245504 4 6 0 2.508794 0.230214 0.821524 5 6 0 1.192792 0.088430 0.361308 6 6 0 0.925588 -0.790671 -0.681219 7 6 0 1.952685 -1.533790 -1.264233 8 6 0 3.253347 -1.401290 -0.806895 9 8 0 4.256658 -2.117876 -1.371357 10 1 0 5.079823 -1.874102 -0.918079 11 1 0 1.760836 -2.223220 -2.079503 12 1 0 -0.091621 -0.901147 -1.044611 13 6 0 0.083239 0.872775 1.038737 14 7 0 -1.026448 1.226542 0.156822 15 6 0 -2.219244 0.439384 0.205164 16 6 0 -2.752687 -0.134886 -0.951040 17 6 0 -3.893265 -0.922978 -0.871567 18 6 0 -4.530663 -1.165333 0.348239 19 6 0 -3.989892 -0.583058 1.494093 20 6 0 -2.854802 0.218842 1.425984 21 1 0 -2.465404 0.683471 2.327667 22 1 0 -4.468073 -0.748608 2.456265 23 6 0 -5.780902 -2.004946 0.413224 24 1 0 -6.667156 -1.408039 0.170615 25 1 0 -5.738823 -2.832987 -0.300264 26 1 0 -5.926890 -2.423863 1.412480 27 1 0 -4.295978 -1.364658 -1.779837 28 1 0 -2.278511 0.052918 -1.907514 29 6 0 -0.902792 2.225314 -0.796348 30 6 0 0.385839 3.026465 -0.768236 31 1 0 0.459443 3.609985 0.155586 32 1 0 1.268532 2.384720 -0.837008 33 1 0 0.357473 3.708647 -1.616654 34 8 0 -1.784390 2.471518 -1.595974 35 1 0 -0.334598 0.276463 1.854250 36 1 0 0.498262 1.776143 1.498931 37 1 0 2.721162 0.925520 1.628684 38 1 0 6.291870 0.299040 1.772192 39 1 0 4.982405 1.449101 1.382348 40 1 0 4.702734 0.142571 2.572289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5673101 0.1504601 0.1388419 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.2146573799 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003187 -0.000072 -0.000357 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.278095696 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000009253 -0.000009837 0.000063083 2 8 -0.000023599 -0.000003884 -0.000042611 3 6 0.000048702 0.000015734 0.000034893 4 6 -0.000018083 -0.000012843 0.000010585 5 6 -0.000039656 -0.000006206 -0.000025644 6 6 -0.000001796 -0.000008163 0.000025699 7 6 0.000014163 -0.000000990 -0.000013507 8 6 0.000020641 -0.000013671 -0.000025714 9 8 -0.000002432 0.000024100 0.000022874 10 1 -0.000001901 -0.000021837 -0.000005533 11 1 -0.000001676 -0.000005272 0.000004370 12 1 -0.000000371 -0.000002011 -0.000001373 13 6 0.000014962 0.000029880 -0.000028926 14 7 0.000051902 -0.000083329 0.000107411 15 6 -0.000026462 0.000021907 -0.000111846 16 6 0.000017813 -0.000007173 0.000039536 17 6 -0.000003759 0.000010765 -0.000041495 18 6 0.000033368 -0.000019988 -0.000013127 19 6 -0.000010788 0.000010317 0.000039263 20 6 -0.000039151 0.000028677 0.000019551 21 1 0.000010967 -0.000014651 0.000001476 22 1 -0.000004064 0.000002558 -0.000013443 23 6 -0.000005018 0.000015356 -0.000010845 24 1 -0.000001943 0.000009292 0.000002448 25 1 0.000000585 -0.000008766 -0.000001988 26 1 0.000011245 0.000003863 -0.000010544 27 1 -0.000001825 0.000006666 -0.000002066 28 1 0.000008525 -0.000011616 0.000001058 29 6 -0.000029824 0.000041881 -0.000053737 30 6 0.000003805 0.000003446 0.000007721 31 1 0.000002488 -0.000001268 0.000007442 32 1 0.000007117 0.000006977 0.000007158 33 1 -0.000001013 0.000004104 -0.000002322 34 8 -0.000025221 0.000005809 -0.000006438 35 1 -0.000003351 0.000000440 0.000018523 36 1 0.000005560 -0.000011391 -0.000005521 37 1 -0.000003750 0.000007665 0.000003204 38 1 -0.000003650 -0.000007301 -0.000000389 39 1 0.000008864 0.000004667 0.000005457 40 1 -0.000002121 -0.000003907 -0.000004679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111846 RMS 0.000024691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066683 RMS 0.000013657 Search for a local minimum. Step number 13 out of a maximum of 206 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.59D-07 DEPred=-9.27D-07 R= 3.87D-01 Trust test= 3.87D-01 RLast= 4.14D-02 DXMaxT set to 2.84D-01 ITU= 0 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00082 0.00195 0.00654 0.01032 0.01239 Eigenvalues --- 0.01334 0.01390 0.01513 0.01550 0.01961 Eigenvalues --- 0.01982 0.02030 0.02061 0.02085 0.02093 Eigenvalues --- 0.02111 0.02117 0.02122 0.02124 0.02130 Eigenvalues --- 0.02135 0.02141 0.02143 0.02156 0.02162 Eigenvalues --- 0.02183 0.02298 0.02685 0.04219 0.05823 Eigenvalues --- 0.06596 0.07117 0.07133 0.07189 0.07463 Eigenvalues --- 0.10165 0.10456 0.10617 0.13946 0.14875 Eigenvalues --- 0.15737 0.15881 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16012 Eigenvalues --- 0.16012 0.16045 0.16070 0.16260 0.16322 Eigenvalues --- 0.17041 0.21970 0.22369 0.22915 0.23012 Eigenvalues --- 0.23403 0.23811 0.24535 0.24744 0.24894 Eigenvalues --- 0.24914 0.24972 0.25120 0.25462 0.26068 Eigenvalues --- 0.27748 0.30004 0.31093 0.31736 0.33983 Eigenvalues --- 0.33999 0.34172 0.34183 0.34248 0.34304 Eigenvalues --- 0.34368 0.34388 0.34406 0.34612 0.34847 Eigenvalues --- 0.34910 0.34929 0.34943 0.35051 0.35190 Eigenvalues --- 0.35253 0.35328 0.35885 0.36867 0.38316 Eigenvalues --- 0.40866 0.41746 0.41848 0.42583 0.43177 Eigenvalues --- 0.45189 0.45552 0.45677 0.45789 0.46236 Eigenvalues --- 0.46432 0.46732 0.47608 0.49655 0.51544 Eigenvalues --- 0.52286 0.54557 0.55568 0.89287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.27023254D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03368 0.13193 -0.23516 -0.03987 0.10942 Iteration 1 RMS(Cart)= 0.00138224 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66669 -0.00004 -0.00011 -0.00005 -0.00017 2.66652 R2 2.05947 0.00000 0.00002 -0.00001 0.00001 2.05948 R3 2.07187 0.00001 0.00003 0.00002 0.00005 2.07192 R4 2.07189 0.00000 0.00003 0.00000 0.00003 2.07192 R5 2.58466 0.00002 0.00000 0.00001 0.00001 2.58467 R6 2.62084 -0.00003 -0.00001 -0.00004 -0.00005 2.62080 R7 2.65701 -0.00003 0.00003 -0.00001 0.00002 2.65703 R8 2.64815 -0.00002 -0.00002 -0.00001 -0.00003 2.64813 R9 2.05282 0.00000 0.00002 -0.00001 0.00001 2.05283 R10 2.62603 0.00001 0.00003 0.00000 0.00003 2.62606 R11 2.86916 0.00001 -0.00002 0.00001 -0.00001 2.86915 R12 2.63687 -0.00002 0.00001 -0.00003 -0.00002 2.63685 R13 2.05188 0.00000 0.00002 -0.00001 0.00001 2.05188 R14 2.61741 -0.00001 0.00002 -0.00003 -0.00001 2.61740 R15 2.04997 0.00000 0.00002 -0.00001 0.00001 2.04998 R16 2.56248 0.00001 0.00003 -0.00003 0.00000 2.56248 R17 1.83458 0.00001 0.00005 -0.00003 0.00001 1.83459 R18 2.76077 -0.00001 0.00001 -0.00002 -0.00001 2.76076 R19 2.06598 0.00000 -0.00001 0.00000 -0.00001 2.06597 R20 2.07017 0.00000 0.00002 -0.00003 -0.00001 2.07016 R21 2.70219 -0.00007 -0.00006 -0.00009 -0.00014 2.70205 R22 2.61941 0.00006 0.00004 0.00008 0.00012 2.61954 R23 2.63964 0.00002 0.00005 0.00005 0.00010 2.63974 R24 2.63410 -0.00003 0.00002 -0.00007 -0.00005 2.63405 R25 2.62415 -0.00002 0.00001 -0.00006 -0.00005 2.62410 R26 2.04838 -0.00001 -0.00001 -0.00002 -0.00002 2.04835 R27 2.64085 0.00000 0.00003 0.00001 0.00003 2.64088 R28 2.05469 0.00000 0.00001 0.00000 0.00001 2.05470 R29 2.63511 -0.00003 0.00000 -0.00006 -0.00007 2.63504 R30 2.84858 -0.00001 -0.00001 -0.00002 -0.00003 2.84855 R31 2.62945 0.00000 0.00003 0.00002 0.00004 2.62949 R32 2.05437 0.00000 0.00001 0.00000 0.00000 2.05437 R33 2.05324 0.00000 0.00000 -0.00001 0.00000 2.05324 R34 2.07061 0.00000 0.00000 -0.00001 -0.00001 2.07060 R35 2.06706 0.00000 0.00001 0.00001 0.00001 2.06707 R36 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 R37 2.86791 -0.00002 0.00000 -0.00001 -0.00001 2.86789 R38 2.29680 -0.00002 0.00006 -0.00007 -0.00001 2.29679 R39 2.06954 -0.00001 0.00000 0.00000 0.00001 2.06955 R40 2.06639 -0.00001 -0.00005 -0.00001 -0.00005 2.06634 R41 2.05797 0.00000 0.00002 -0.00001 0.00001 2.05798 A1 1.85615 0.00001 0.00004 0.00004 0.00008 1.85623 A2 1.93751 -0.00001 0.00004 -0.00007 -0.00002 1.93748 A3 1.93656 0.00001 0.00005 0.00009 0.00014 1.93669 A4 1.91195 0.00000 -0.00003 0.00002 -0.00001 1.91194 A5 1.91223 -0.00001 -0.00003 -0.00005 -0.00008 1.91216 A6 1.90872 -0.00001 -0.00007 -0.00003 -0.00010 1.90862 A7 2.04815 -0.00003 -0.00015 0.00003 -0.00012 2.04803 A8 2.19865 -0.00001 -0.00006 -0.00003 -0.00010 2.19856 A9 1.98490 0.00000 0.00005 0.00002 0.00007 1.98497 A10 2.09959 0.00001 0.00001 0.00002 0.00003 2.09962 A11 2.09545 -0.00001 0.00001 -0.00004 -0.00003 2.09543 A12 2.10212 0.00001 0.00002 0.00002 0.00004 2.10216 A13 2.08561 0.00001 -0.00003 0.00002 -0.00001 2.08560 A14 2.08399 0.00001 0.00000 0.00003 0.00003 2.08401 A15 2.08001 0.00003 0.00004 0.00004 0.00008 2.08009 A16 2.11884 -0.00004 -0.00004 -0.00007 -0.00011 2.11873 A17 2.10462 -0.00001 -0.00002 0.00000 -0.00002 2.10460 A18 2.08930 0.00000 0.00001 -0.00001 0.00001 2.08931 A19 2.08927 0.00000 0.00001 0.00000 0.00001 2.08928 A20 2.09706 -0.00001 0.00003 -0.00003 0.00000 2.09706 A21 2.12034 0.00001 0.00005 0.00001 0.00006 2.12040 A22 2.06579 0.00000 -0.00008 0.00002 -0.00006 2.06572 A23 2.08563 0.00000 -0.00003 0.00002 -0.00001 2.08562 A24 2.09527 0.00000 0.00001 0.00000 0.00001 2.09528 A25 2.10227 0.00000 0.00002 -0.00002 0.00000 2.10227 A26 1.87582 -0.00001 -0.00006 0.00000 -0.00006 1.87576 A27 1.99417 -0.00001 0.00003 -0.00008 -0.00005 1.99412 A28 1.90747 -0.00001 0.00005 -0.00013 -0.00008 1.90739 A29 1.91407 0.00002 0.00001 0.00009 0.00010 1.91417 A30 1.86719 0.00000 -0.00005 0.00006 0.00001 1.86720 A31 1.91949 0.00000 -0.00002 0.00006 0.00005 1.91953 A32 1.85586 0.00000 -0.00002 0.00000 -0.00003 1.85584 A33 2.07133 -0.00002 0.00007 -0.00004 0.00003 2.07136 A34 2.11979 -0.00002 0.00001 -0.00005 -0.00004 2.11975 A35 2.08784 0.00005 -0.00003 0.00013 0.00010 2.08794 A36 2.11401 0.00002 -0.00002 0.00000 -0.00002 2.11399 A37 2.09099 0.00000 0.00005 0.00007 0.00012 2.09110 A38 2.07805 -0.00003 -0.00003 -0.00007 -0.00010 2.07795 A39 2.09396 0.00001 0.00000 0.00004 0.00003 2.09399 A40 2.08529 0.00000 0.00003 -0.00001 0.00001 2.08530 A41 2.10381 -0.00001 -0.00002 -0.00002 -0.00005 2.10377 A42 2.12117 0.00002 0.00003 0.00002 0.00005 2.12122 A43 2.07939 -0.00001 -0.00002 -0.00004 -0.00005 2.07934 A44 2.08261 0.00000 -0.00001 0.00001 0.00000 2.08262 A45 2.05778 -0.00002 -0.00003 -0.00005 -0.00009 2.05769 A46 2.10891 0.00001 0.00001 -0.00002 -0.00001 2.10890 A47 2.11625 0.00002 0.00002 0.00007 0.00010 2.11634 A48 2.11389 0.00002 0.00002 0.00003 0.00005 2.11394 A49 2.08646 0.00000 0.00002 0.00003 0.00004 2.08651 A50 2.08278 -0.00002 -0.00004 -0.00006 -0.00010 2.08268 A51 2.10134 0.00001 0.00001 0.00003 0.00004 2.10139 A52 2.08951 0.00001 0.00007 0.00007 0.00014 2.08964 A53 2.09230 -0.00003 -0.00008 -0.00010 -0.00018 2.09212 A54 1.93678 0.00000 0.00001 -0.00001 0.00000 1.93678 A55 1.94080 0.00000 0.00000 0.00002 0.00002 1.94082 A56 1.94289 0.00000 -0.00002 0.00001 -0.00001 1.94288 A57 1.87452 0.00000 0.00001 -0.00002 -0.00001 1.87451 A58 1.87874 0.00000 0.00001 0.00002 0.00003 1.87877 A59 1.88730 0.00000 0.00000 -0.00002 -0.00002 1.88728 A60 2.03017 0.00004 0.00000 0.00011 0.00011 2.03027 A61 2.13372 0.00000 -0.00005 0.00005 0.00000 2.13372 A62 2.11899 -0.00004 0.00004 -0.00015 -0.00011 2.11888 A63 1.93261 -0.00001 -0.00010 -0.00010 -0.00020 1.93241 A64 1.95460 0.00000 0.00008 0.00010 0.00018 1.95478 A65 1.86934 0.00000 -0.00006 0.00002 -0.00004 1.86931 A66 1.88757 0.00001 0.00008 0.00005 0.00013 1.88770 A67 1.90198 0.00000 -0.00003 -0.00006 -0.00010 1.90188 A68 1.91735 0.00000 0.00002 -0.00001 0.00001 1.91736 D1 3.13627 0.00000 -0.00020 0.00042 0.00022 3.13649 D2 -1.06840 0.00001 -0.00019 0.00043 0.00024 -1.06816 D3 1.05793 0.00000 -0.00021 0.00040 0.00019 1.05812 D4 0.00420 0.00000 -0.00018 0.00002 -0.00016 0.00404 D5 3.13636 0.00000 -0.00015 -0.00006 -0.00022 3.13614 D6 3.13820 0.00000 0.00000 -0.00007 -0.00007 3.13813 D7 -0.00029 0.00000 -0.00001 0.00009 0.00008 -0.00021 D8 0.00661 0.00000 -0.00002 0.00002 -0.00001 0.00660 D9 -3.13188 0.00000 -0.00004 0.00018 0.00014 -3.13174 D10 -3.13332 0.00000 0.00000 0.00001 0.00001 -3.13331 D11 0.00249 0.00000 -0.00007 0.00000 -0.00007 0.00242 D12 -0.00057 0.00000 0.00002 -0.00007 -0.00005 -0.00062 D13 3.13524 0.00000 -0.00005 -0.00008 -0.00012 3.13511 D14 -0.00924 0.00000 0.00002 0.00007 0.00010 -0.00914 D15 3.10420 0.00000 -0.00007 0.00005 -0.00001 3.10419 D16 3.12929 0.00000 0.00004 -0.00009 -0.00005 3.12923 D17 -0.04046 -0.00001 -0.00005 -0.00011 -0.00016 -0.04062 D18 0.00590 0.00000 -0.00002 -0.00011 -0.00013 0.00577 D19 -3.13692 0.00000 -0.00006 -0.00006 -0.00012 -3.13704 D20 -3.10689 0.00000 0.00007 -0.00009 -0.00002 -3.10691 D21 0.03347 0.00000 0.00003 -0.00004 -0.00001 0.03346 D22 2.61149 0.00000 -0.00113 0.00016 -0.00097 2.61052 D23 -1.58061 -0.00001 -0.00114 0.00009 -0.00105 -1.58166 D24 0.44747 -0.00001 -0.00113 0.00006 -0.00107 0.44640 D25 -0.55884 0.00000 -0.00122 0.00014 -0.00108 -0.55992 D26 1.53225 -0.00001 -0.00123 0.00007 -0.00116 1.53110 D27 -2.72286 -0.00001 -0.00122 0.00004 -0.00118 -2.72404 D28 0.00011 0.00000 0.00002 0.00006 0.00007 0.00018 D29 -3.14025 0.00000 0.00005 0.00001 0.00006 -3.14018 D30 -3.14026 0.00000 0.00006 0.00000 0.00006 -3.14019 D31 0.00258 0.00000 0.00009 -0.00004 0.00005 0.00263 D32 -0.00280 0.00000 -0.00002 0.00004 0.00001 -0.00278 D33 -3.13858 0.00000 0.00005 0.00004 0.00009 -3.13849 D34 3.13759 0.00000 -0.00005 0.00008 0.00003 3.13762 D35 0.00181 0.00000 0.00002 0.00008 0.00010 0.00191 D36 -0.00504 0.00002 0.00032 0.00034 0.00065 -0.00438 D37 3.13072 0.00001 0.00024 0.00033 0.00058 3.13129 D38 1.75072 -0.00001 0.00033 0.00010 0.00043 1.75115 D39 -1.29182 -0.00002 -0.00024 -0.00049 -0.00073 -1.29256 D40 -0.36281 0.00001 0.00028 0.00027 0.00056 -0.36225 D41 2.87783 0.00000 -0.00028 -0.00032 -0.00060 2.87722 D42 -2.37135 0.00001 0.00034 0.00021 0.00056 -2.37079 D43 0.86929 0.00000 -0.00022 -0.00038 -0.00060 0.86869 D44 -2.20025 -0.00001 -0.00059 -0.00057 -0.00116 -2.20141 D45 0.92326 -0.00002 -0.00058 -0.00078 -0.00136 0.92191 D46 0.84415 0.00000 -0.00003 0.00000 -0.00002 0.84412 D47 -2.31552 -0.00001 -0.00002 -0.00021 -0.00022 -2.31575 D48 -0.11370 0.00000 0.00045 0.00054 0.00099 -0.11271 D49 3.05436 0.00000 0.00049 0.00047 0.00096 3.05532 D50 3.12786 -0.00001 -0.00012 -0.00005 -0.00017 3.12768 D51 0.01274 -0.00001 -0.00009 -0.00012 -0.00021 0.01253 D52 3.11313 0.00000 0.00008 -0.00004 0.00004 3.11317 D53 -0.04506 0.00000 0.00006 -0.00006 0.00000 -0.04505 D54 -0.01052 0.00001 0.00007 0.00016 0.00024 -0.01028 D55 3.11448 0.00001 0.00005 0.00015 0.00020 3.11468 D56 -3.10278 0.00000 -0.00006 0.00004 -0.00001 -3.10279 D57 0.04803 0.00000 0.00004 0.00003 0.00007 0.04810 D58 0.02111 -0.00001 -0.00005 -0.00016 -0.00021 0.02090 D59 -3.11126 -0.00001 0.00005 -0.00018 -0.00013 -3.11139 D60 -0.00308 0.00000 -0.00006 -0.00004 -0.00010 -0.00317 D61 -3.13985 0.00000 0.00000 -0.00007 -0.00007 -3.13992 D62 -3.12790 0.00000 -0.00004 -0.00002 -0.00006 -3.12796 D63 0.01851 0.00000 0.00001 -0.00005 -0.00004 0.01847 D64 0.00605 0.00000 0.00001 -0.00008 -0.00007 0.00598 D65 3.12407 0.00000 -0.00004 0.00008 0.00004 3.12411 D66 -3.14037 0.00000 -0.00004 -0.00005 -0.00009 -3.14047 D67 -0.02235 0.00000 -0.00009 0.00010 0.00001 -0.02234 D68 0.00466 0.00000 0.00001 0.00008 0.00010 0.00476 D69 3.13465 0.00000 0.00005 0.00003 0.00009 3.13473 D70 -3.11326 0.00000 0.00007 -0.00007 -0.00001 -3.11327 D71 0.01673 0.00000 0.00011 -0.00012 -0.00002 0.01671 D72 -1.44293 0.00001 0.00018 0.00243 0.00262 -1.44032 D73 0.64247 0.00001 0.00019 0.00241 0.00261 0.64507 D74 2.74814 0.00001 0.00018 0.00242 0.00259 2.75073 D75 1.67429 0.00001 0.00013 0.00259 0.00272 1.67702 D76 -2.52349 0.00001 0.00014 0.00257 0.00271 -2.52078 D77 -0.41781 0.00001 0.00012 0.00258 0.00270 -0.41512 D78 -0.01840 0.00000 0.00000 0.00004 0.00004 -0.01836 D79 3.11396 0.00000 -0.00010 0.00005 -0.00004 3.11392 D80 3.13478 0.00000 -0.00004 0.00009 0.00005 3.13483 D81 -0.01605 0.00000 -0.00014 0.00010 -0.00003 -0.01608 D82 -1.14390 0.00000 -0.00053 -0.00069 -0.00122 -1.14513 D83 0.96444 0.00000 -0.00044 -0.00063 -0.00107 0.96337 D84 3.06756 0.00000 -0.00040 -0.00057 -0.00097 3.06659 D85 1.97146 0.00000 -0.00057 -0.00062 -0.00119 1.97027 D86 -2.20338 0.00001 -0.00048 -0.00056 -0.00104 -2.20442 D87 -0.10026 0.00000 -0.00044 -0.00050 -0.00094 -0.10120 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005651 0.001800 NO RMS Displacement 0.001382 0.001200 NO Predicted change in Energy=-1.615523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041323 -0.249322 -0.006859 2 8 0 0.030455 -0.133495 1.399398 3 6 0 1.239433 -0.030316 2.030631 4 6 0 2.482020 -0.024292 1.414725 5 6 0 3.646749 0.092162 2.185159 6 6 0 3.542471 0.212024 3.565698 7 6 0 2.292625 0.210168 4.186113 8 6 0 1.139813 0.088091 3.428129 9 8 0 -0.078051 0.089180 4.024411 10 1 0 -0.745378 0.003791 3.324494 11 1 0 2.194100 0.304123 5.262341 12 1 0 4.441570 0.306831 4.167044 13 6 0 4.998374 0.047269 1.495017 14 7 0 6.038407 0.827879 2.160826 15 6 0 6.984975 0.145905 2.987522 16 6 0 7.200367 0.535933 4.311450 17 6 0 8.100711 -0.164430 5.103358 18 6 0 8.805302 -1.265833 4.609949 19 6 0 8.583484 -1.642350 3.285790 20 6 0 7.693397 -0.941123 2.478201 21 1 0 7.555314 -1.236347 1.441710 22 1 0 9.122149 -2.491345 2.872403 23 6 0 9.795561 -2.000885 5.476730 24 1 0 10.765992 -1.492129 5.481413 25 1 0 9.449918 -2.055670 6.513085 26 1 0 9.957775 -3.020764 5.117772 27 1 0 8.256673 0.150007 6.132450 28 1 0 6.671871 1.395699 4.706956 29 6 0 6.054282 2.212635 2.099622 30 6 0 5.029413 2.857693 1.184896 31 1 0 5.228215 2.601679 0.138806 32 1 0 4.010225 2.542664 1.425037 33 1 0 5.122444 3.935583 1.309401 34 8 0 6.859403 2.880067 2.718923 35 1 0 5.350341 -0.987100 1.457267 36 1 0 4.892511 0.374787 0.455012 37 1 0 2.561311 -0.106438 0.334432 38 1 0 -1.000855 -0.324247 -0.316663 39 1 0 0.499307 0.632447 -0.470379 40 1 0 0.583549 -1.148575 -0.322222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411061 0.000000 3 C 2.373773 1.367746 0.000000 4 C 2.833468 2.454044 1.386866 0.000000 5 C 4.233279 3.707550 2.415377 1.401329 0.000000 6 C 5.023350 4.140833 2.778334 2.409790 1.389651 7 C 4.781267 3.605732 2.411048 2.787729 2.418965 8 C 3.622109 2.322827 1.406039 2.422383 2.798163 9 O 4.047217 2.636674 2.392739 3.657498 4.154153 10 H 3.432329 2.080086 2.369541 3.750214 4.538356 11 H 5.718848 4.449180 3.386324 3.872325 3.409423 12 H 6.090397 5.226058 3.864144 3.394810 2.146087 13 C 5.188058 4.972127 3.797701 2.518652 1.518289 14 N 6.467166 6.131843 4.876843 3.732392 2.502379 15 C 7.572108 7.139016 5.827344 4.772762 3.433719 16 C 8.397400 7.767614 6.407457 5.564860 4.164883 17 C 9.543336 8.879714 7.519094 6.722748 5.330994 18 C 9.957687 9.412108 8.088371 7.192689 5.859558 19 C 9.260161 8.887600 7.622936 6.583833 5.347081 20 C 8.075169 7.780538 6.533264 5.397223 4.186755 21 H 7.715739 7.605365 6.456910 5.216140 4.194584 22 H 9.786635 9.507267 8.300750 7.232047 6.093179 23 C 11.326203 10.745654 9.432182 8.596202 7.281701 24 H 12.111326 11.565487 10.237193 9.344340 8.003680 25 H 11.588538 10.889024 9.571129 8.869688 7.551218 26 H 11.501250 10.987007 9.720221 8.864441 7.623620 27 H 10.263652 9.494884 8.130135 7.458815 6.069255 28 H 8.300019 7.575407 6.221545 5.514527 4.148498 29 C 6.830386 6.502395 5.312096 4.270127 3.209352 30 C 5.996237 5.829477 4.839401 3.853293 3.249684 31 H 5.920580 6.007244 5.139725 4.008152 3.603647 32 H 5.059416 4.795942 3.829394 2.987437 2.591305 33 H 6.712955 6.518731 5.596991 4.760624 4.209100 34 O 7.981803 7.580055 6.366171 5.412736 4.287011 35 H 5.556407 5.388245 4.259547 3.025901 2.144029 36 H 4.912928 4.978937 3.998958 2.625030 2.150630 37 H 2.547004 2.745927 2.151800 1.086310 2.154718 38 H 1.089829 2.011182 3.258078 3.901038 5.294594 39 H 1.096410 2.074260 2.691113 2.813552 4.153333 40 H 1.096412 2.073711 2.686374 2.808058 4.148443 6 7 8 9 10 6 C 0.000000 7 C 1.395361 0.000000 8 C 2.409782 1.385070 0.000000 9 O 3.651532 2.379263 1.356004 0.000000 10 H 4.299674 3.164561 1.889919 0.970825 0.000000 11 H 2.169144 1.084805 2.126623 2.596410 3.533552 12 H 1.085810 2.151202 3.390492 4.527106 5.263663 13 C 2.536636 3.819635 4.315910 5.671832 6.028231 14 N 2.929614 4.302817 5.113664 6.436589 6.932026 15 C 3.491345 4.843438 5.862029 7.138955 7.738999 16 C 3.747168 4.920138 6.140939 7.297763 8.024471 17 C 4.825315 5.891988 7.164095 8.253520 9.024741 18 C 5.565241 6.691276 7.873343 9.005158 9.720074 19 C 5.378556 6.619464 7.643489 8.863743 9.473064 20 C 4.443263 5.780205 6.701575 7.990475 8.533581 21 H 4.765712 6.109013 6.845337 8.166739 8.601413 22 H 6.238724 7.460992 8.407141 9.624444 10.188140 23 C 6.902908 7.927704 9.136879 10.196363 10.943594 24 H 7.665074 8.739197 9.968771 11.055165 11.806851 25 H 6.980505 7.859749 9.119786 10.078495 10.878996 26 H 7.349557 8.370271 9.501385 10.563380 11.265934 27 H 5.368032 6.273891 7.613598 8.597392 9.430956 28 H 3.535068 4.566679 5.826569 6.909002 7.672301 29 C 3.530017 4.744827 5.516396 6.769001 7.253598 30 C 3.857302 4.848371 5.275583 6.466351 6.787551 31 H 4.505083 5.542356 5.818316 7.040386 7.251307 32 H 3.198923 4.001778 4.275111 5.430500 5.715731 33 H 4.631640 5.492001 5.929044 7.015073 7.345130 34 O 4.340221 5.489669 6.404047 7.590890 8.153060 35 H 3.025190 4.269623 4.771675 6.100496 6.451837 36 H 3.394918 4.550563 4.796286 6.126064 6.336984 37 H 3.391928 3.874001 3.410199 4.540973 4.459464 38 H 6.000177 5.604249 4.333122 4.457287 3.664820 39 H 5.072230 5.007717 3.988099 4.564166 4.042958 40 H 5.071723 5.009213 3.987970 4.567600 4.048769 11 12 13 14 15 11 H 0.000000 12 H 2.500160 0.000000 13 C 4.703473 2.741739 0.000000 14 N 4.967133 2.616542 1.460932 0.000000 15 C 5.305875 2.808216 2.486741 1.429862 0.000000 16 C 5.101043 2.772058 3.608305 2.461822 1.396890 17 C 5.927298 3.806322 4.763343 3.727770 2.412040 18 C 6.826299 4.659570 5.091143 4.247062 2.817599 19 C 6.965611 4.661692 4.349103 3.720886 2.417034 20 C 6.288429 3.870913 3.034258 2.443172 1.393880 21 H 6.761130 4.416361 2.861548 2.660670 2.150684 22 H 7.843743 5.604794 5.034608 4.586181 3.396448 23 C 7.946145 5.975454 6.562162 5.754418 4.324842 24 H 8.760813 6.705382 7.178198 6.225656 4.816507 25 H 7.731744 6.014056 7.029908 6.236619 4.832439 26 H 8.446918 6.511935 6.865337 6.238352 4.837696 27 H 6.126633 4.294465 5.668585 4.599349 3.392316 28 H 4.642244 2.539958 3.864636 2.684488 2.148598 29 C 5.342866 3.241476 2.483808 1.386199 2.434323 30 C 5.584378 3.968081 2.827652 2.467925 3.798352 31 H 6.382416 4.702323 2.901231 2.809154 4.151170 32 H 4.799405 3.564213 2.684833 2.755974 4.127342 33 H 6.114609 4.668786 3.894719 3.349887 4.543872 34 O 5.905042 3.816349 3.603626 2.279689 2.750192 35 H 5.109570 3.137358 1.093264 2.064601 2.509463 36 H 5.513332 3.739940 1.095484 2.104322 3.293083 37 H 4.958598 4.288949 2.703676 4.037185 5.164433 38 H 6.459712 7.079680 6.277814 7.550931 8.655181 39 H 5.987003 6.095338 4.944372 6.135394 7.365981 40 H 5.990956 6.095575 4.921694 6.310893 7.321771 16 17 18 19 20 16 C 0.000000 17 C 1.388613 0.000000 18 C 2.431312 1.397494 0.000000 19 C 2.776672 2.391834 1.394404 0.000000 20 C 2.405322 2.767780 2.426132 1.391465 0.000000 21 H 3.391514 3.854105 3.406035 2.150024 1.086525 22 H 3.863744 3.381573 2.149730 1.087126 2.144741 23 C 3.811608 2.526755 1.507390 2.529406 3.812264 24 H 4.265622 3.001572 2.157537 3.099462 4.331712 25 H 4.077264 2.717440 2.159004 3.367042 4.539589 26 H 4.572040 3.406984 2.160061 2.672987 4.052117 27 H 2.140272 1.087302 2.150258 3.379767 3.855046 28 H 1.083942 2.152375 3.412432 3.860533 3.386976 29 C 3.002835 4.342895 5.096037 4.760753 3.574383 30 C 4.458582 5.824126 6.556813 6.107010 4.816685 31 H 5.056446 6.367839 6.909726 6.258844 4.909312 32 H 4.747142 6.131107 6.902251 6.472360 5.178000 33 H 4.988756 6.330426 7.177171 6.855527 5.635438 34 O 2.854358 4.061445 4.954895 4.872992 3.918544 35 H 3.726739 4.640614 4.685493 3.771745 2.556234 36 H 4.497141 5.673660 5.938439 5.070052 3.697280 37 H 6.144116 7.309649 7.655826 6.880125 5.624123 38 H 9.456182 10.594370 11.014481 10.323498 9.153241 39 H 8.232825 9.459540 9.919816 9.199860 7.932539 40 H 8.251713 9.322724 9.588393 8.789797 7.644302 21 22 23 24 25 21 H 0.000000 22 H 2.465132 0.000000 23 C 4.678098 2.734328 0.000000 24 H 5.166534 3.241540 1.095715 0.000000 25 H 5.475368 3.681279 1.093848 1.764647 0.000000 26 H 4.740189 2.453617 1.093305 1.766967 1.770939 27 H 4.941348 4.284122 2.724791 3.068737 2.536479 28 H 4.286020 4.947581 4.678330 5.069631 4.784516 29 C 3.818563 5.668901 6.569305 6.882005 7.016226 30 C 4.817395 6.943370 8.046228 8.383875 8.489499 31 H 4.673692 6.969518 8.398671 8.716059 8.952380 32 H 5.181588 7.319009 8.398224 8.852916 8.753466 33 H 5.717100 7.729556 8.628227 8.872169 9.038832 34 O 4.365825 5.830579 6.328524 6.481426 6.742991 35 H 2.219070 4.300221 6.078143 6.765950 6.596186 36 H 3.264942 5.652286 7.409545 7.952852 7.960988 37 H 5.238590 7.427899 9.075601 9.784087 9.456647 38 H 8.782473 10.832436 12.366774 13.169674 12.604044 39 H 7.545575 9.761438 11.345610 12.055806 11.666541 40 H 7.191986 9.215007 10.918582 11.725287 11.231952 26 27 28 29 30 26 H 0.000000 27 H 3.738598 0.000000 28 H 5.520062 2.468882 0.000000 29 C 7.192702 5.036731 2.801248 0.000000 30 C 8.620472 6.498082 4.152108 1.517624 0.000000 31 H 8.875287 7.148848 4.940296 2.162994 1.095157 32 H 8.942113 6.776199 4.378457 2.177649 1.093460 33 H 9.288428 6.885912 4.516095 2.112184 1.089039 34 O 7.083375 4.588873 2.488130 1.215409 2.388013 35 H 6.226037 5.621131 4.240832 3.338631 3.867766 36 H 7.676457 6.603137 4.720954 2.726195 2.591581 37 H 9.278002 8.131417 6.186444 4.549159 3.949796 38 H 12.525808 11.292378 9.330900 7.877129 6.981658 39 H 11.577392 10.198373 8.092459 6.321364 5.311639 40 H 10.998852 10.110684 8.296603 6.862360 6.171489 31 32 33 34 35 31 H 0.000000 32 H 1.772392 0.000000 33 H 1.777859 1.786233 0.000000 34 O 3.065172 3.147348 2.473438 0.000000 35 H 3.825256 3.775736 4.930174 4.338666 0.000000 36 H 2.274144 2.533587 3.669076 3.907734 1.751816 37 H 3.805857 3.210376 4.883432 5.751401 3.132893 38 H 6.897086 6.030225 7.634463 9.014769 6.627510 39 H 5.158638 4.423581 5.954135 7.461518 5.465463 40 H 5.987476 5.331066 7.008026 8.053872 5.090674 36 37 38 39 40 36 H 0.000000 37 H 2.383404 0.000000 38 H 5.984638 3.627725 0.000000 39 H 4.496997 2.333566 1.785883 0.000000 40 H 4.635933 2.329975 1.786025 1.789158 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.215808 0.411581 1.639029 2 8 0 4.851587 -0.464786 0.594798 3 6 0 3.530019 -0.510772 0.245408 4 6 0 2.508994 0.230444 0.821172 5 6 0 1.192883 0.087852 0.361560 6 6 0 0.925522 -0.792320 -0.680047 7 6 0 1.952633 -1.535589 -1.262821 8 6 0 3.253427 -1.402246 -0.806122 9 8 0 4.256772 -2.118902 -1.370436 10 1 0 5.079929 -1.874818 -0.917296 11 1 0 1.760756 -2.225823 -2.077414 12 1 0 -0.091812 -0.903495 -1.042889 13 6 0 0.083248 0.872369 1.038647 14 7 0 -1.026204 1.226036 0.156401 15 6 0 -2.219206 0.439337 0.204939 16 6 0 -2.753410 -0.134194 -0.951344 17 6 0 -3.894242 -0.921861 -0.871785 18 6 0 -4.531219 -1.164704 0.348165 19 6 0 -3.989607 -0.583363 1.494054 20 6 0 -2.854231 0.218166 1.425892 21 1 0 -2.464370 0.682007 2.327778 22 1 0 -4.467296 -0.749292 2.456407 23 6 0 -5.781720 -2.003896 0.413173 24 1 0 -6.667565 -1.407154 0.168698 25 1 0 -5.739126 -2.833081 -0.298967 26 1 0 -5.928829 -2.421214 1.412934 27 1 0 -4.297506 -1.362857 -1.780149 28 1 0 -2.279617 0.053889 -1.907940 29 6 0 -0.902488 2.225274 -0.796366 30 6 0 0.386344 3.026092 -0.768347 31 1 0 0.459632 3.610073 0.155214 32 1 0 1.268977 2.384256 -0.836606 33 1 0 0.358266 3.707939 -1.617053 34 8 0 -1.784206 2.472119 -1.595652 35 1 0 -0.334782 0.276111 1.854093 36 1 0 0.498153 1.775752 1.498906 37 1 0 2.721447 0.926620 1.627566 38 1 0 6.292147 0.302012 1.770239 39 1 0 4.981811 1.450845 1.379625 40 1 0 4.703448 0.145502 2.571128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5674034 0.1504539 0.1388233 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.1970980227 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000010 0.000024 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(RM062X) = -939.278096010 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000012223 -0.000001358 -0.000010149 2 8 -0.000020130 -0.000012043 0.000005698 3 6 0.000025845 0.000020288 0.000051549 4 6 0.000009104 -0.000004059 0.000005417 5 6 -0.000026766 -0.000006374 -0.000013494 6 6 -0.000001804 -0.000004040 0.000015529 7 6 0.000012743 -0.000003208 -0.000001694 8 6 0.000019239 -0.000012135 -0.000045566 9 8 -0.000007017 0.000012444 0.000009129 10 1 -0.000005319 -0.000014062 0.000002922 11 1 0.000003637 -0.000006195 0.000000323 12 1 0.000004114 0.000003429 -0.000003390 13 6 0.000003118 0.000017013 -0.000022078 14 7 0.000036629 -0.000023813 0.000059401 15 6 -0.000015647 0.000012551 -0.000058602 16 6 0.000015821 -0.000002302 0.000014924 17 6 0.000002506 0.000010212 -0.000026210 18 6 0.000018367 -0.000010067 -0.000012304 19 6 -0.000010127 0.000003436 0.000021740 20 6 -0.000013568 0.000014033 0.000010513 21 1 0.000006662 -0.000006022 0.000000769 22 1 -0.000000798 0.000003727 -0.000008302 23 6 -0.000001549 0.000011473 -0.000008166 24 1 -0.000001180 0.000008157 0.000002769 25 1 0.000001315 -0.000007529 -0.000002966 26 1 0.000010247 0.000004936 -0.000009491 27 1 -0.000000952 0.000004508 -0.000002818 28 1 0.000001862 -0.000004882 -0.000001747 29 6 -0.000027273 0.000013032 -0.000024190 30 6 0.000023621 0.000001301 -0.000004578 31 1 -0.000011668 -0.000004222 0.000003288 32 1 -0.000002343 -0.000002687 0.000007074 33 1 -0.000000670 -0.000000467 -0.000000789 34 8 -0.000017751 -0.000007876 0.000003724 35 1 -0.000005010 0.000003358 0.000016310 36 1 -0.000000318 -0.000004729 -0.000006600 37 1 -0.000000827 0.000004111 0.000011110 38 1 -0.000003737 -0.000004212 0.000004863 39 1 -0.000003645 -0.000003748 0.000006658 40 1 -0.000004510 -0.000001980 0.000009424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059401 RMS 0.000014868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042738 RMS 0.000009550 Search for a local minimum. Step number 14 out of a maximum of 206 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.13D-07 DEPred=-1.62D-07 R= 1.94D+00 Trust test= 1.94D+00 RLast= 8.10D-03 DXMaxT set to 2.84D-01 ITU= 0 0 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00066 0.00174 0.00407 0.01024 0.01286 Eigenvalues --- 0.01362 0.01401 0.01513 0.01550 0.01948 Eigenvalues --- 0.01980 0.02040 0.02058 0.02078 0.02099 Eigenvalues --- 0.02111 0.02116 0.02122 0.02125 0.02131 Eigenvalues --- 0.02133 0.02138 0.02144 0.02160 0.02176 Eigenvalues --- 0.02190 0.02281 0.02704 0.04215 0.05755 Eigenvalues --- 0.06609 0.07117 0.07149 0.07189 0.07506 Eigenvalues --- 0.10163 0.10464 0.10621 0.13911 0.14884 Eigenvalues --- 0.15628 0.15935 0.15971 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16025 0.16045 0.16143 0.16260 0.16455 Eigenvalues --- 0.17190 0.21957 0.22387 0.22613 0.22972 Eigenvalues --- 0.23249 0.23556 0.24544 0.24643 0.24781 Eigenvalues --- 0.24949 0.24966 0.25003 0.25382 0.26023 Eigenvalues --- 0.29898 0.29988 0.31241 0.31699 0.33920 Eigenvalues --- 0.34140 0.34179 0.34231 0.34295 0.34308 Eigenvalues --- 0.34369 0.34387 0.34551 0.34580 0.34848 Eigenvalues --- 0.34911 0.34929 0.34945 0.35054 0.35193 Eigenvalues --- 0.35297 0.35437 0.35894 0.36786 0.39909 Eigenvalues --- 0.40990 0.41614 0.41870 0.42875 0.43307 Eigenvalues --- 0.45224 0.45536 0.45690 0.45896 0.46437 Eigenvalues --- 0.46503 0.46983 0.48728 0.49526 0.51384 Eigenvalues --- 0.52136 0.55059 0.55705 0.89212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.18443147D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.09984 -0.82226 -0.52659 0.26202 -0.01300 Iteration 1 RMS(Cart)= 0.00179699 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66652 0.00001 -0.00022 0.00008 -0.00014 2.66638 R2 2.05948 0.00000 0.00002 -0.00001 0.00001 2.05949 R3 2.07192 0.00000 0.00006 -0.00003 0.00003 2.07195 R4 2.07192 0.00000 0.00004 -0.00001 0.00003 2.07195 R5 2.58467 0.00003 0.00004 0.00004 0.00009 2.58475 R6 2.62080 0.00001 -0.00005 0.00002 -0.00004 2.62076 R7 2.65703 -0.00004 0.00001 -0.00007 -0.00006 2.65697 R8 2.64813 -0.00001 0.00000 -0.00004 -0.00004 2.64809 R9 2.05283 -0.00001 0.00000 -0.00001 -0.00001 2.05282 R10 2.62606 0.00000 0.00001 -0.00001 0.00001 2.62607 R11 2.86915 0.00000 0.00003 -0.00002 0.00001 2.86916 R12 2.63685 -0.00002 -0.00001 -0.00002 -0.00003 2.63682 R13 2.05188 0.00000 -0.00001 0.00002 0.00001 2.05189 R14 2.61740 0.00000 -0.00004 0.00002 -0.00001 2.61739 R15 2.04998 0.00000 0.00002 -0.00001 0.00001 2.04999 R16 2.56248 0.00001 0.00001 0.00003 0.00004 2.56252 R17 1.83459 0.00001 0.00002 0.00001 0.00003 1.83462 R18 2.76076 0.00000 -0.00003 0.00000 -0.00003 2.76073 R19 2.06597 -0.00001 -0.00001 -0.00003 -0.00003 2.06594 R20 2.07016 0.00000 -0.00001 0.00001 0.00000 2.07017 R21 2.70205 -0.00004 -0.00021 -0.00004 -0.00025 2.70180 R22 2.61954 0.00000 0.00016 -0.00007 0.00010 2.61963 R23 2.63974 0.00001 0.00013 0.00004 0.00016 2.63990 R24 2.63405 -0.00001 -0.00007 -0.00002 -0.00009 2.63396 R25 2.62410 -0.00002 -0.00007 -0.00005 -0.00012 2.62398 R26 2.04835 -0.00001 -0.00003 0.00000 -0.00003 2.04832 R27 2.64088 0.00000 0.00004 0.00003 0.00007 2.64095 R28 2.05470 0.00000 0.00002 0.00000 0.00002 2.05472 R29 2.63504 -0.00002 -0.00009 -0.00005 -0.00013 2.63491 R30 2.84855 -0.00001 -0.00005 -0.00001 -0.00005 2.84850 R31 2.62949 0.00000 0.00006 0.00003 0.00009 2.62958 R32 2.05437 0.00000 0.00001 0.00000 0.00000 2.05437 R33 2.05324 0.00000 -0.00001 -0.00001 -0.00002 2.05322 R34 2.07060 0.00000 -0.00001 -0.00002 -0.00003 2.07057 R35 2.06707 0.00000 0.00002 0.00001 0.00003 2.06711 R36 2.06605 0.00000 0.00000 -0.00001 -0.00001 2.06604 R37 2.86789 -0.00002 -0.00003 -0.00004 -0.00007 2.86782 R38 2.29679 -0.00001 -0.00001 0.00000 -0.00002 2.29677 R39 2.06955 0.00000 0.00000 0.00001 0.00001 2.06956 R40 2.06634 0.00000 -0.00006 0.00001 -0.00005 2.06629 R41 2.05798 0.00000 0.00002 -0.00001 0.00001 2.05800 A1 1.85623 0.00000 0.00013 -0.00006 0.00007 1.85631 A2 1.93748 0.00000 -0.00001 0.00004 0.00003 1.93751 A3 1.93669 -0.00001 0.00017 -0.00010 0.00007 1.93676 A4 1.91194 0.00000 -0.00002 0.00000 -0.00002 1.91192 A5 1.91216 0.00000 -0.00012 0.00005 -0.00007 1.91209 A6 1.90862 0.00000 -0.00015 0.00006 -0.00008 1.90854 A7 2.04803 0.00003 0.00000 -0.00001 -0.00001 2.04802 A8 2.19856 0.00003 -0.00003 0.00002 -0.00001 2.19855 A9 1.98497 -0.00003 0.00000 -0.00004 -0.00003 1.98494 A10 2.09962 0.00000 0.00002 0.00002 0.00004 2.09966 A11 2.09543 -0.00001 -0.00004 -0.00003 -0.00007 2.09536 A12 2.10216 0.00001 0.00007 0.00001 0.00008 2.10224 A13 2.08560 0.00000 -0.00003 0.00002 -0.00001 2.08558 A14 2.08401 0.00001 0.00004 0.00002 0.00006 2.08408 A15 2.08009 0.00003 0.00005 0.00010 0.00015 2.08024 A16 2.11873 -0.00004 -0.00010 -0.00012 -0.00022 2.11851 A17 2.10460 0.00000 -0.00004 0.00000 -0.00004 2.10456 A18 2.08931 0.00000 0.00002 -0.00004 -0.00001 2.08929 A19 2.08928 0.00001 0.00001 0.00004 0.00005 2.08933 A20 2.09706 0.00000 0.00001 -0.00002 -0.00001 2.09706 A21 2.12040 0.00000 0.00007 -0.00001 0.00006 2.12046 A22 2.06572 0.00000 -0.00008 0.00003 -0.00005 2.06567 A23 2.08562 0.00001 0.00000 0.00001 0.00001 2.08563 A24 2.09528 -0.00001 -0.00001 0.00000 -0.00001 2.09527 A25 2.10227 0.00000 0.00001 -0.00001 0.00000 2.10227 A26 1.87576 0.00000 -0.00005 0.00005 0.00000 1.87576 A27 1.99412 -0.00003 -0.00008 -0.00015 -0.00023 1.99389 A28 1.90739 0.00000 -0.00011 -0.00008 -0.00019 1.90720 A29 1.91417 0.00002 0.00010 0.00010 0.00021 1.91437 A30 1.86720 0.00001 0.00010 -0.00006 0.00004 1.86725 A31 1.91953 0.00001 0.00003 0.00012 0.00015 1.91968 A32 1.85584 0.00000 -0.00004 0.00007 0.00003 1.85587 A33 2.07136 0.00001 0.00011 0.00010 0.00021 2.07157 A34 2.11975 -0.00003 -0.00012 -0.00009 -0.00021 2.11954 A35 2.08794 0.00001 0.00011 0.00000 0.00011 2.08805 A36 2.11399 -0.00001 -0.00003 -0.00011 -0.00014 2.11385 A37 2.09110 0.00002 0.00017 0.00014 0.00032 2.09142 A38 2.07795 -0.00001 -0.00014 -0.00003 -0.00017 2.07778 A39 2.09399 0.00001 0.00005 0.00002 0.00008 2.09407 A40 2.08530 0.00000 0.00003 -0.00004 -0.00001 2.08529 A41 2.10377 0.00000 -0.00008 0.00002 -0.00006 2.10370 A42 2.12122 0.00001 0.00008 0.00000 0.00008 2.12131 A43 2.07934 -0.00001 -0.00008 -0.00002 -0.00010 2.07923 A44 2.08262 0.00000 0.00001 0.00002 0.00002 2.08264 A45 2.05769 -0.00001 -0.00013 -0.00002 -0.00015 2.05755 A46 2.10890 0.00000 -0.00003 -0.00005 -0.00007 2.10883 A47 2.11634 0.00001 0.00016 0.00007 0.00023 2.11657 A48 2.11394 0.00001 0.00008 0.00002 0.00010 2.11404 A49 2.08651 0.00000 0.00006 0.00000 0.00007 2.08657 A50 2.08268 -0.00001 -0.00014 -0.00002 -0.00017 2.08251 A51 2.10139 0.00000 0.00006 0.00000 0.00007 2.10146 A52 2.08964 0.00001 0.00019 0.00005 0.00025 2.08989 A53 2.09212 -0.00001 -0.00026 -0.00006 -0.00032 2.09180 A54 1.93678 0.00000 0.00000 0.00002 0.00002 1.93679 A55 1.94082 0.00000 0.00002 0.00002 0.00004 1.94085 A56 1.94288 0.00000 -0.00001 -0.00002 -0.00003 1.94285 A57 1.87451 0.00000 -0.00002 -0.00002 -0.00005 1.87446 A58 1.87877 0.00000 0.00005 0.00003 0.00008 1.87885 A59 1.88728 0.00000 -0.00002 -0.00003 -0.00006 1.88723 A60 2.03027 0.00001 0.00012 0.00000 0.00012 2.03040 A61 2.13372 -0.00001 -0.00003 -0.00004 -0.00007 2.13365 A62 2.11888 0.00000 -0.00009 0.00004 -0.00006 2.11883 A63 1.93241 0.00001 -0.00024 0.00000 -0.00024 1.93217 A64 1.95478 -0.00001 0.00019 0.00003 0.00022 1.95500 A65 1.86931 0.00000 -0.00005 -0.00001 -0.00006 1.86924 A66 1.88770 0.00000 0.00016 -0.00003 0.00014 1.88784 A67 1.90188 0.00000 -0.00011 0.00000 -0.00011 1.90177 A68 1.91736 0.00000 0.00004 0.00001 0.00004 1.91740 D1 3.13649 0.00000 0.00032 -0.00006 0.00026 3.13675 D2 -1.06816 0.00000 0.00037 -0.00007 0.00030 -1.06786 D3 1.05812 0.00000 0.00029 -0.00003 0.00026 1.05838 D4 0.00404 0.00000 -0.00016 -0.00046 -0.00062 0.00342 D5 3.13614 0.00000 -0.00027 -0.00007 -0.00034 3.13580 D6 3.13813 0.00000 -0.00010 0.00031 0.00022 3.13835 D7 -0.00021 0.00000 0.00016 0.00011 0.00028 0.00006 D8 0.00660 0.00000 0.00002 -0.00010 -0.00008 0.00652 D9 -3.13174 0.00000 0.00027 -0.00030 -0.00002 -3.13177 D10 -3.13331 0.00000 0.00000 -0.00020 -0.00020 -3.13351 D11 0.00242 0.00000 -0.00006 -0.00029 -0.00035 0.00206 D12 -0.00062 0.00000 -0.00011 0.00017 0.00006 -0.00056 D13 3.13511 0.00000 -0.00016 0.00007 -0.00009 3.13502 D14 -0.00914 0.00000 0.00011 -0.00009 0.00002 -0.00912 D15 3.10419 0.00000 -0.00001 -0.00017 -0.00017 3.10402 D16 3.12923 0.00000 -0.00015 0.00011 -0.00004 3.12920 D17 -0.04062 0.00000 -0.00026 0.00003 -0.00023 -0.04085 D18 0.00577 0.00000 -0.00015 0.00021 0.00006 0.00583 D19 -3.13704 0.00000 -0.00009 0.00009 0.00000 -3.13703 D20 -3.10691 0.00000 -0.00003 0.00029 0.00025 -3.10666 D21 0.03346 0.00000 0.00002 0.00017 0.00019 0.03365 D22 2.61052 0.00000 0.00031 -0.00026 0.00005 2.61057 D23 -1.58166 -0.00001 0.00031 -0.00049 -0.00018 -1.58184 D24 0.44640 0.00000 0.00026 -0.00039 -0.00014 0.44626 D25 -0.55992 0.00000 0.00020 -0.00034 -0.00014 -0.56006 D26 1.53110 -0.00001 0.00019 -0.00057 -0.00038 1.53072 D27 -2.72404 0.00000 0.00014 -0.00047 -0.00033 -2.72437 D28 0.00018 0.00000 0.00006 -0.00014 -0.00008 0.00010 D29 -3.14018 0.00000 0.00003 -0.00014 -0.00011 -3.14029 D30 -3.14019 0.00000 0.00000 -0.00002 -0.00002 -3.14022 D31 0.00263 0.00000 -0.00003 -0.00002 -0.00005 0.00258 D32 -0.00278 0.00000 0.00007 -0.00005 0.00002 -0.00277 D33 -3.13849 0.00000 0.00013 0.00005 0.00017 -3.13832 D34 3.13762 0.00000 0.00010 -0.00005 0.00005 3.13766 D35 0.00191 0.00000 0.00016 0.00004 0.00020 0.00211 D36 -0.00438 0.00001 0.00066 0.00036 0.00102 -0.00336 D37 3.13129 0.00001 0.00060 0.00027 0.00087 3.13216 D38 1.75115 -0.00001 0.00063 -0.00039 0.00024 1.75139 D39 -1.29256 -0.00001 -0.00053 -0.00049 -0.00103 -1.29359 D40 -0.36225 0.00001 0.00075 -0.00016 0.00059 -0.36166 D41 2.87722 0.00001 -0.00041 -0.00026 -0.00068 2.87655 D42 -2.37079 0.00000 0.00073 -0.00027 0.00046 -2.37033 D43 0.86869 0.00000 -0.00044 -0.00037 -0.00081 0.86788 D44 -2.20141 0.00000 -0.00150 -0.00011 -0.00160 -2.20302 D45 0.92191 0.00000 -0.00165 -0.00011 -0.00176 0.92015 D46 0.84412 0.00000 -0.00037 -0.00001 -0.00038 0.84375 D47 -2.31575 0.00000 -0.00052 -0.00001 -0.00053 -2.31628 D48 -0.11271 -0.00001 0.00086 0.00012 0.00098 -0.11172 D49 3.05532 -0.00001 0.00096 0.00008 0.00104 3.05637 D50 3.12768 -0.00001 -0.00032 0.00001 -0.00030 3.12738 D51 0.01253 -0.00001 -0.00022 -0.00003 -0.00024 0.01229 D52 3.11317 0.00000 0.00008 -0.00006 0.00002 3.11319 D53 -0.04505 0.00000 0.00005 0.00005 0.00010 -0.04495 D54 -0.01028 0.00000 0.00022 -0.00006 0.00017 -0.01012 D55 3.11468 0.00000 0.00019 0.00006 0.00025 3.11493 D56 -3.10279 0.00000 -0.00005 0.00004 -0.00001 -3.10281 D57 0.04810 0.00000 0.00007 0.00005 0.00012 0.04823 D58 0.02090 0.00000 -0.00020 0.00003 -0.00016 0.02074 D59 -3.11139 0.00000 -0.00007 0.00004 -0.00003 -3.11141 D60 -0.00317 0.00000 -0.00010 0.00004 -0.00006 -0.00324 D61 -3.13992 0.00000 -0.00005 0.00009 0.00004 -3.13989 D62 -3.12796 0.00000 -0.00007 -0.00007 -0.00014 -3.12811 D63 0.01847 0.00000 -0.00002 -0.00003 -0.00005 0.01843 D64 0.00598 0.00000 -0.00006 0.00000 -0.00005 0.00593 D65 3.12411 0.00000 0.00006 0.00011 0.00017 3.12428 D66 -3.14047 0.00000 -0.00011 -0.00005 -0.00015 -3.14062 D67 -0.02234 0.00000 0.00001 0.00006 0.00008 -0.02226 D68 0.00476 0.00000 0.00009 -0.00003 0.00006 0.00482 D69 3.13473 0.00000 0.00005 -0.00003 0.00002 3.13475 D70 -3.11327 0.00000 -0.00003 -0.00013 -0.00017 -3.11343 D71 0.01671 0.00000 -0.00007 -0.00014 -0.00020 0.01651 D72 -1.44032 0.00001 0.00390 0.00337 0.00727 -1.43305 D73 0.64507 0.00001 0.00388 0.00336 0.00724 0.65232 D74 2.75073 0.00001 0.00385 0.00332 0.00717 2.75791 D75 1.67702 0.00001 0.00402 0.00348 0.00750 1.68451 D76 -2.52078 0.00001 0.00400 0.00347 0.00747 -2.51330 D77 -0.41512 0.00001 0.00397 0.00343 0.00740 -0.40771 D78 -0.01836 0.00000 0.00004 0.00001 0.00005 -0.01831 D79 3.11392 0.00000 -0.00008 0.00000 -0.00009 3.11383 D80 3.13483 0.00000 0.00007 0.00001 0.00008 3.13491 D81 -0.01608 0.00000 -0.00005 0.00000 -0.00005 -0.01614 D82 -1.14513 0.00001 -0.00141 -0.00020 -0.00161 -1.14673 D83 0.96337 0.00000 -0.00124 -0.00021 -0.00145 0.96192 D84 3.06659 0.00000 -0.00111 -0.00019 -0.00130 3.06529 D85 1.97027 0.00001 -0.00151 -0.00016 -0.00167 1.96860 D86 -2.20442 0.00000 -0.00134 -0.00017 -0.00151 -2.20593 D87 -0.10120 0.00000 -0.00121 -0.00015 -0.00136 -0.10256 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010487 0.001800 NO RMS Displacement 0.001797 0.001200 NO Predicted change in Energy=-2.464558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040900 -0.248333 -0.006648 2 8 0 0.030299 -0.133580 1.399624 3 6 0 1.239422 -0.030376 2.030675 4 6 0 2.481871 -0.024067 1.414539 5 6 0 3.646677 0.092114 2.184859 6 6 0 3.542662 0.211394 3.565472 7 6 0 2.292931 0.209148 4.186079 8 6 0 1.140018 0.087360 3.428215 9 8 0 -0.077783 0.088273 4.024679 10 1 0 -0.745190 0.002341 3.324882 11 1 0 2.194511 0.302540 5.262369 12 1 0 4.441885 0.305987 4.166671 13 6 0 4.998328 0.047346 1.494751 14 7 0 6.038156 0.827767 2.161067 15 6 0 6.984810 0.145828 2.987468 16 6 0 7.201239 0.536756 4.311052 17 6 0 8.101636 -0.163397 5.102973 18 6 0 8.805402 -1.265641 4.610158 19 6 0 8.582487 -1.643104 3.286528 20 6 0 7.692280 -0.942075 2.478817 21 1 0 7.553687 -1.238357 1.442705 22 1 0 9.120358 -2.492735 2.873411 23 6 0 9.795552 -2.000478 5.477197 24 1 0 10.764105 -1.488259 5.486962 25 1 0 9.446867 -2.060562 6.512257 26 1 0 9.962510 -3.018375 5.114816 27 1 0 8.258247 0.151852 6.131729 28 1 0 6.673389 1.397043 4.706247 29 6 0 6.054406 2.212541 2.099201 30 6 0 5.029605 2.857606 1.184464 31 1 0 5.229256 2.602289 0.138358 32 1 0 4.010419 2.542079 1.423827 33 1 0 5.122203 3.935470 1.309569 34 8 0 6.859920 2.879962 2.717986 35 1 0 5.350162 -0.987051 1.457005 36 1 0 4.892712 0.374979 0.454757 37 1 0 2.561038 -0.105718 0.334205 38 1 0 -1.001314 -0.323190 -0.316374 39 1 0 0.498691 0.633841 -0.469627 40 1 0 0.583194 -1.147262 -0.322881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410987 0.000000 3 C 2.373741 1.367792 0.000000 4 C 2.833445 2.454063 1.386847 0.000000 5 C 4.233230 3.707522 2.415296 1.401308 0.000000 6 C 5.023318 4.140845 2.778303 2.409820 1.389654 7 C 4.781203 3.605731 2.411021 2.787745 2.418927 8 C 3.622022 2.322816 1.406010 2.422371 2.798088 9 O 4.047096 2.636629 2.392730 3.657497 4.154101 10 H 3.432181 2.080018 2.369541 3.750204 4.538304 11 H 5.718745 4.449136 3.386277 3.872343 3.409418 12 H 6.090364 5.226075 3.864116 3.394823 2.146084 13 C 5.188229 4.972233 3.797714 2.518747 1.518293 14 N 6.467153 6.131748 4.876604 3.732303 2.502184 15 C 7.572185 7.138945 5.827177 4.772780 3.433686 16 C 8.398176 7.768407 6.408200 5.565676 4.165731 17 C 9.544156 8.880437 7.519754 6.723520 5.331730 18 C 9.958229 9.412307 8.088491 7.193090 5.859866 19 C 9.260082 8.887012 7.622248 6.583551 5.346670 20 C 8.074802 7.779735 6.532335 5.396646 4.186032 21 H 7.715099 7.604194 6.455608 5.215229 4.193528 22 H 9.786146 9.506148 8.299553 7.231331 6.092351 23 C 11.326774 10.745794 9.432242 8.596588 7.281971 24 H 12.112155 11.565296 10.236744 9.344725 8.003702 25 H 11.586739 10.886874 9.569138 8.868214 7.550006 26 H 11.503951 10.989700 9.722774 8.866673 7.625585 27 H 10.264727 9.495968 8.131160 7.459849 6.070250 28 H 8.301118 7.576755 6.222879 5.515770 4.149847 29 C 6.830283 6.502581 5.312198 4.270150 3.209472 30 C 5.996064 5.829798 4.839628 3.853300 3.249804 31 H 5.921665 6.008738 5.141067 4.009303 3.604678 32 H 5.058630 4.795945 3.829388 2.986913 2.591102 33 H 6.712397 6.518647 5.596777 4.760284 4.208883 34 O 7.981785 7.580451 6.366511 5.412917 4.287336 35 H 5.556640 5.388195 4.259403 3.025927 2.143882 36 H 4.913400 4.979405 3.999295 2.625371 2.150784 37 H 2.547080 2.746003 2.151826 1.086304 2.154686 38 H 1.089836 2.011175 3.258109 3.901040 5.294569 39 H 1.096428 2.074229 2.690980 2.813526 4.153261 40 H 1.096430 2.073708 2.686502 2.808054 4.148462 6 7 8 9 10 6 C 0.000000 7 C 1.395344 0.000000 8 C 2.409755 1.385063 0.000000 9 O 3.651527 2.379275 1.356027 0.000000 10 H 4.299681 3.164586 1.889951 0.970840 0.000000 11 H 2.169165 1.084808 2.126588 2.596364 3.533527 12 H 1.085814 2.151222 3.390493 4.527136 5.263702 13 C 2.536485 3.819502 4.315836 5.671782 6.028217 14 N 2.929123 4.302333 5.113279 6.436196 6.931780 15 C 3.490956 4.842975 5.861678 7.138581 7.738690 16 C 3.747924 4.920816 6.141641 7.298446 8.025201 17 C 4.825829 5.892413 7.164623 8.254027 9.025265 18 C 5.565020 6.690824 7.873101 9.004824 9.719749 19 C 5.377435 6.618047 7.642312 8.862438 9.471774 20 C 4.441918 5.778669 6.700241 7.989066 8.532212 21 H 4.764057 6.107121 6.843605 8.164918 8.599609 22 H 6.237144 7.459023 8.405387 9.622517 10.186180 23 C 6.902587 7.927090 9.136502 10.195854 10.943079 24 H 7.663562 8.736948 9.967149 11.053066 11.805098 25 H 6.978895 7.857575 9.117490 10.075937 10.876256 26 H 7.351621 8.372688 9.504030 10.566322 11.268692 27 H 5.368982 6.274857 7.614613 8.598436 9.431999 28 H 3.536748 4.568378 5.828107 6.910553 7.673896 29 C 3.530354 4.745243 5.516691 6.769322 7.254087 30 C 3.857802 4.849062 5.276132 6.466949 6.788385 31 H 4.506228 5.543751 5.819785 7.041905 7.253114 32 H 3.199614 4.002795 4.275794 5.431297 5.716650 33 H 4.631715 5.492227 5.929115 7.015169 7.345562 34 O 4.340932 5.490531 6.404711 7.591620 8.153938 35 H 3.024725 4.269121 4.771304 6.100153 6.451447 36 H 3.394988 4.550728 4.796550 6.126367 6.337382 37 H 3.391936 3.874011 3.410202 4.540992 4.459481 38 H 6.000185 5.604241 4.333105 4.457235 3.664739 39 H 5.072104 5.007520 3.987871 4.563852 4.042812 40 H 5.071852 5.009368 3.988116 4.567790 4.048748 11 12 13 14 15 11 H 0.000000 12 H 2.500251 0.000000 13 C 4.703345 2.741474 0.000000 14 N 4.966643 2.615871 1.460916 0.000000 15 C 5.305346 2.807604 2.486767 1.429731 0.000000 16 C 5.101684 2.772748 3.608863 2.461683 1.396977 17 C 5.927616 3.806673 4.763843 3.727622 2.412112 18 C 6.825574 4.659075 5.091513 4.247123 2.817788 19 C 6.963886 4.660278 4.349055 3.720952 2.417082 20 C 6.286707 3.869312 3.033927 2.443242 1.393833 21 H 6.759065 4.414556 2.861049 2.661155 2.150786 22 H 7.841431 5.602989 5.034267 4.586190 3.396409 23 C 7.945179 5.974865 6.562531 5.754451 4.325003 24 H 8.757587 6.703204 7.179137 6.225764 4.816719 25 H 7.729369 6.012668 7.029092 6.236554 4.832600 26 H 8.449382 6.513652 6.866339 6.238429 4.837819 27 H 6.127592 4.295326 5.669176 4.599110 3.392353 28 H 4.644088 2.541880 3.865387 2.684313 2.148657 29 C 5.343456 3.241851 2.483693 1.386250 2.434331 30 C 5.585286 3.968593 2.827511 2.468031 3.798340 31 H 6.383886 4.703218 2.901873 2.809733 4.151337 32 H 4.800776 3.565033 2.684155 2.755741 4.127226 33 H 6.115078 4.668941 3.894502 3.349901 4.543791 34 O 5.906185 3.817188 3.603545 2.279684 2.750220 35 H 5.109009 3.136751 1.093247 2.064608 2.509543 36 H 5.513499 3.739828 1.095485 2.104413 3.293024 37 H 4.958610 4.288926 2.703827 4.037224 5.164575 38 H 6.459660 7.079687 6.277991 7.550931 8.655259 39 H 5.986764 6.095206 4.944643 6.135457 7.366098 40 H 5.991100 6.095696 4.921817 6.310892 7.321965 16 17 18 19 20 16 C 0.000000 17 C 1.388549 0.000000 18 C 2.431346 1.397532 0.000000 19 C 2.776561 2.391699 1.394333 0.000000 20 C 2.405234 2.767690 2.426180 1.391513 0.000000 21 H 3.391558 3.854004 3.405920 2.149868 1.086517 22 H 3.863632 3.381503 2.149709 1.087127 2.144682 23 C 3.811550 2.526710 1.507361 2.529481 3.812381 24 H 4.263504 2.998574 2.157512 3.102473 4.333977 25 H 4.078506 2.719368 2.159018 3.365524 4.538527 26 H 4.572703 3.407916 2.160012 2.671791 4.051352 27 H 2.140159 1.087312 2.150313 3.379670 3.854965 28 H 1.083927 2.152267 3.412419 3.860408 3.386894 29 C 3.002626 4.342681 5.096139 4.760980 3.574680 30 C 4.458463 5.823963 6.556919 6.107212 4.816924 31 H 5.056334 6.367652 6.909899 6.259273 4.909863 32 H 4.747496 6.131376 6.902413 6.472188 5.177686 33 H 4.988241 6.329901 7.177145 6.855831 5.635857 34 O 2.853940 4.061042 4.954921 4.873254 3.918927 35 H 3.727474 4.641347 4.686008 3.771669 2.555707 36 H 4.497386 5.673884 5.938698 5.070111 3.697165 37 H 6.144881 7.310452 7.656454 6.880234 5.623922 38 H 9.456979 10.595214 11.015018 10.323387 9.152851 39 H 8.233375 9.460140 9.920368 9.200051 7.932500 40 H 8.252743 9.323886 9.589244 8.789902 7.643999 21 22 23 24 25 21 H 0.000000 22 H 2.464719 0.000000 23 C 4.678024 2.734576 0.000000 24 H 5.169646 3.246771 1.095700 0.000000 25 H 5.473619 3.678938 1.093866 1.764618 0.000000 26 H 4.738701 2.451410 1.093302 1.767003 1.770914 27 H 4.941258 4.284124 2.724747 3.063497 2.540157 28 H 4.286136 4.947456 4.678185 5.066403 4.786323 29 C 3.819362 5.669134 6.569364 6.881431 7.017354 30 C 4.818152 6.943555 8.046290 8.383467 8.490345 31 H 4.674919 6.969969 8.398793 8.716346 8.953045 32 H 5.181390 7.318615 8.398357 8.852399 8.753936 33 H 5.718245 7.729985 8.628139 8.871218 9.040082 34 O 4.366715 5.830919 6.328497 6.480065 6.745189 35 H 2.217856 4.299729 6.078690 6.767757 6.594770 36 H 3.264917 5.652138 7.409827 7.954118 7.960245 37 H 5.238148 7.427658 9.076270 9.785328 9.455390 38 H 8.781796 10.831893 12.367339 13.170465 12.602109 39 H 7.545536 9.761380 11.346188 12.056657 11.665178 40 H 7.191201 9.214649 10.919543 11.726956 11.230224 26 27 28 29 30 26 H 0.000000 27 H 3.740183 0.000000 28 H 5.520975 2.468658 0.000000 29 C 7.192335 5.036331 2.800868 0.000000 30 C 8.620230 6.497743 4.151894 1.517587 0.000000 31 H 8.874722 7.148421 4.940015 2.162795 1.095164 32 H 8.942563 6.776545 4.379132 2.177754 1.093431 33 H 9.287865 6.885039 4.515220 2.112110 1.089044 34 O 7.082460 4.588196 2.487373 1.215400 2.387937 35 H 6.227328 5.622020 4.241746 3.338527 3.867612 36 H 7.676839 6.603380 4.721292 2.725869 2.591264 37 H 9.280065 8.132393 6.187445 4.548974 3.949437 38 H 12.528658 11.293501 9.332041 7.877063 6.981544 39 H 11.579662 10.199065 8.093148 6.321167 5.311340 40 H 11.001872 10.112177 8.297957 6.862137 6.171031 31 32 33 34 35 31 H 0.000000 32 H 1.772462 0.000000 33 H 1.777798 1.786241 0.000000 34 O 3.064416 3.147804 2.473337 0.000000 35 H 3.825809 3.775019 4.930001 4.338575 0.000000 36 H 2.274705 2.532560 3.668851 3.907307 1.751824 37 H 3.806711 3.209176 4.882838 5.751268 3.133152 38 H 6.898204 6.029555 7.633959 9.014794 6.627732 39 H 5.159717 4.422530 5.953415 7.461311 5.465892 40 H 5.988136 5.329924 7.007257 8.053738 5.090938 36 37 38 39 40 36 H 0.000000 37 H 2.383759 0.000000 38 H 5.985117 3.627795 0.000000 39 H 4.497657 2.333746 1.785892 0.000000 40 H 4.636150 2.329902 1.786001 1.789135 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.216363 0.411867 1.637763 2 8 0 4.851725 -0.465051 0.594240 3 6 0 3.530049 -0.510822 0.245054 4 6 0 2.509276 0.230632 0.820913 5 6 0 1.193070 0.088000 0.361651 6 6 0 0.925323 -0.792425 -0.679647 7 6 0 1.952204 -1.535983 -1.262418 8 6 0 3.253116 -1.402599 -0.806090 9 8 0 4.256303 -2.119406 -1.370548 10 1 0 5.079483 -1.875850 -0.917132 11 1 0 1.760112 -2.226517 -2.076710 12 1 0 -0.092132 -0.903576 -1.042170 13 6 0 0.083450 0.872493 1.038799 14 7 0 -1.026020 1.225740 0.156434 15 6 0 -2.219013 0.439275 0.205135 16 6 0 -2.754107 -0.132994 -0.951466 17 6 0 -3.894966 -0.920527 -0.872086 18 6 0 -4.531310 -1.164723 0.347968 19 6 0 -3.988804 -0.584816 1.494075 20 6 0 -2.853305 0.216643 1.426151 21 1 0 -2.463099 0.679255 2.328508 22 1 0 -4.465799 -0.751696 2.456608 23 6 0 -5.781749 -2.003985 0.412604 24 1 0 -6.666899 -1.408759 0.162060 25 1 0 -5.736395 -2.836634 -0.295337 26 1 0 -5.932222 -2.416525 1.413843 27 1 0 -4.298744 -1.360456 -1.780752 28 1 0 -2.280864 0.055950 -1.908147 29 6 0 -0.902547 2.225657 -0.795728 30 6 0 0.386220 3.026509 -0.767679 31 1 0 0.458817 3.611082 0.155569 32 1 0 1.269020 2.384871 -0.835187 33 1 0 0.358332 3.707927 -1.616743 34 8 0 -1.784554 2.473042 -1.594515 35 1 0 -0.334400 0.276074 1.854197 36 1 0 0.498150 1.775956 1.499088 37 1 0 2.721950 0.927044 1.627036 38 1 0 6.292729 0.302272 1.768782 39 1 0 4.982416 1.451026 1.377820 40 1 0 4.704266 0.146496 2.570229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5673907 0.1504609 0.1388159 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.1998899379 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 -0.000033 0.000008 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(RM062X) = -939.278096339 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000002347 -0.000007397 -0.000068192 2 8 0.000003252 0.000003027 0.000052010 3 6 -0.000023980 -0.000004607 0.000028672 4 6 0.000023663 0.000001571 0.000001248 5 6 -0.000004326 -0.000000851 -0.000010927 6 6 -0.000007341 -0.000009100 0.000013094 7 6 0.000007186 0.000001061 0.000014811 8 6 -0.000006808 0.000000801 -0.000031410 9 8 0.000001347 -0.000005542 -0.000004725 10 1 0.000005806 -0.000003269 0.000012438 11 1 0.000008090 -0.000002449 -0.000000691 12 1 0.000000042 0.000002333 -0.000001563 13 6 -0.000013447 -0.000009543 0.000009679 14 7 0.000006210 0.000043509 -0.000046646 15 6 0.000016005 -0.000010080 0.000027825 16 6 0.000002720 -0.000004463 -0.000005935 17 6 0.000009563 0.000010419 0.000003681 18 6 -0.000003443 0.000006848 -0.000014415 19 6 -0.000005723 -0.000008763 -0.000004296 20 6 0.000006890 -0.000000617 -0.000009528 21 1 -0.000008312 0.000007402 -0.000005075 22 1 0.000003582 0.000004372 -0.000000276 23 6 0.000004544 0.000004295 -0.000001739 24 1 0.000000510 0.000006146 0.000000883 25 1 0.000002960 -0.000004199 -0.000004294 26 1 0.000008194 0.000005208 -0.000008065 27 1 0.000004747 0.000001651 -0.000004106 28 1 -0.000001701 0.000002619 -0.000003891 29 6 0.000004171 -0.000022725 0.000011973 30 6 0.000036407 0.000011326 -0.000020101 31 1 -0.000025098 -0.000006201 0.000000381 32 1 -0.000011636 -0.000006830 0.000007266 33 1 -0.000003685 -0.000003305 -0.000000676 34 8 -0.000013765 0.000007046 0.000010328 35 1 0.000001506 -0.000001847 0.000006266 36 1 -0.000001850 0.000000240 0.000000818 37 1 -0.000004937 -0.000000583 0.000006255 38 1 -0.000002263 -0.000001652 0.000010348 39 1 -0.000008886 -0.000007884 0.000011656 40 1 -0.000007848 0.000002033 0.000016918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068192 RMS 0.000013880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048257 RMS 0.000007493 Search for a local minimum. Step number 15 out of a maximum of 206 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.30D-07 DEPred=-2.46D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.88D-02 DXMaxT set to 2.84D-01 ITU= 0 0 0 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00057 0.00155 0.00311 0.01040 0.01287 Eigenvalues --- 0.01376 0.01455 0.01515 0.01558 0.01948 Eigenvalues --- 0.01986 0.02043 0.02066 0.02081 0.02096 Eigenvalues --- 0.02112 0.02115 0.02123 0.02126 0.02130 Eigenvalues --- 0.02135 0.02143 0.02147 0.02160 0.02175 Eigenvalues --- 0.02202 0.02252 0.02743 0.04227 0.05749 Eigenvalues --- 0.06564 0.07118 0.07172 0.07189 0.07553 Eigenvalues --- 0.10176 0.10478 0.10620 0.13955 0.15382 Eigenvalues --- 0.15557 0.15950 0.15970 0.15992 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16014 Eigenvalues --- 0.16032 0.16040 0.16168 0.16326 0.16615 Eigenvalues --- 0.17289 0.21994 0.22399 0.22955 0.23212 Eigenvalues --- 0.23528 0.23911 0.24523 0.24676 0.24840 Eigenvalues --- 0.24959 0.24972 0.25358 0.25491 0.26123 Eigenvalues --- 0.29904 0.30389 0.31224 0.31712 0.33936 Eigenvalues --- 0.34157 0.34176 0.34233 0.34283 0.34315 Eigenvalues --- 0.34368 0.34386 0.34496 0.34589 0.34850 Eigenvalues --- 0.34918 0.34929 0.34945 0.35055 0.35195 Eigenvalues --- 0.35303 0.35438 0.35798 0.36915 0.40299 Eigenvalues --- 0.41014 0.41739 0.41946 0.42833 0.43316 Eigenvalues --- 0.45188 0.45540 0.45711 0.45866 0.46431 Eigenvalues --- 0.46473 0.46866 0.49275 0.50209 0.51691 Eigenvalues --- 0.52206 0.53714 0.55957 0.89357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.35605974D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34100 -0.26207 -0.05509 -0.11795 0.09412 Iteration 1 RMS(Cart)= 0.00116844 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66638 0.00005 -0.00007 0.00011 0.00004 2.66642 R2 2.05949 0.00000 0.00001 -0.00001 0.00000 2.05949 R3 2.07195 -0.00001 0.00002 -0.00003 -0.00001 2.07194 R4 2.07195 -0.00001 0.00001 -0.00002 -0.00001 2.07194 R5 2.58475 0.00001 0.00004 0.00001 0.00005 2.58481 R6 2.62076 0.00002 -0.00001 0.00003 0.00002 2.62078 R7 2.65697 -0.00002 -0.00003 -0.00004 -0.00007 2.65690 R8 2.64809 0.00000 -0.00002 0.00000 -0.00002 2.64807 R9 2.05282 0.00000 -0.00001 0.00000 -0.00001 2.05281 R10 2.62607 0.00001 0.00001 0.00002 0.00003 2.62610 R11 2.86916 0.00001 0.00000 0.00004 0.00004 2.86920 R12 2.63682 -0.00001 -0.00002 0.00000 -0.00003 2.63679 R13 2.05189 0.00000 0.00000 -0.00001 -0.00001 2.05189 R14 2.61739 0.00001 0.00000 0.00002 0.00002 2.61741 R15 2.04999 0.00000 0.00000 -0.00001 -0.00001 2.04998 R16 2.56252 -0.00001 0.00002 0.00000 0.00002 2.56254 R17 1.83462 -0.00001 0.00001 -0.00001 0.00000 1.83462 R18 2.76073 0.00002 0.00000 0.00003 0.00004 2.76077 R19 2.06594 0.00000 -0.00001 0.00001 0.00000 2.06594 R20 2.07017 0.00000 0.00000 -0.00001 -0.00001 2.07016 R21 2.70180 0.00002 -0.00011 0.00003 -0.00009 2.70171 R22 2.61963 -0.00002 0.00005 0.00000 0.00005 2.61968 R23 2.63990 -0.00001 0.00006 0.00002 0.00008 2.63999 R24 2.63396 0.00000 -0.00003 -0.00002 -0.00005 2.63391 R25 2.62398 0.00000 -0.00004 -0.00002 -0.00006 2.62392 R26 2.04832 0.00000 -0.00002 0.00000 -0.00001 2.04831 R27 2.64095 0.00000 0.00002 0.00003 0.00005 2.64100 R28 2.05472 0.00000 0.00001 0.00000 0.00001 2.05473 R29 2.63491 0.00000 -0.00005 -0.00001 -0.00006 2.63485 R30 2.84850 0.00000 -0.00003 0.00001 -0.00002 2.84848 R31 2.62958 0.00000 0.00003 0.00002 0.00005 2.62963 R32 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R33 2.05322 0.00000 -0.00001 0.00001 0.00000 2.05322 R34 2.07057 0.00000 -0.00001 -0.00001 -0.00002 2.07055 R35 2.06711 0.00000 0.00001 0.00001 0.00002 2.06713 R36 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R37 2.86782 0.00000 -0.00004 0.00000 -0.00004 2.86779 R38 2.29677 0.00000 -0.00001 0.00002 0.00001 2.29678 R39 2.06956 0.00000 0.00000 -0.00001 -0.00001 2.06955 R40 2.06629 0.00001 -0.00002 0.00002 0.00001 2.06629 R41 2.05800 0.00000 0.00000 -0.00001 0.00000 2.05799 A1 1.85631 0.00000 0.00004 -0.00004 0.00000 1.85631 A2 1.93751 0.00000 0.00000 0.00000 0.00000 1.93751 A3 1.93676 -0.00001 0.00005 -0.00008 -0.00003 1.93673 A4 1.91192 0.00000 -0.00001 0.00002 0.00001 1.91193 A5 1.91209 0.00001 -0.00004 0.00004 0.00000 1.91209 A6 1.90854 0.00001 -0.00004 0.00006 0.00002 1.90856 A7 2.04802 0.00003 0.00002 0.00001 0.00003 2.04805 A8 2.19855 0.00002 0.00001 0.00001 0.00002 2.19857 A9 1.98494 -0.00001 -0.00002 -0.00001 -0.00003 1.98491 A10 2.09966 -0.00001 0.00001 -0.00001 0.00001 2.09966 A11 2.09536 0.00000 -0.00003 0.00000 -0.00002 2.09534 A12 2.10224 0.00000 0.00004 -0.00002 0.00002 2.10226 A13 2.08558 0.00000 -0.00001 0.00001 0.00000 2.08558 A14 2.08408 0.00000 0.00003 -0.00001 0.00002 2.08410 A15 2.08024 0.00001 0.00009 -0.00001 0.00008 2.08032 A16 2.11851 0.00000 -0.00012 0.00002 -0.00010 2.11841 A17 2.10456 0.00000 -0.00002 0.00000 -0.00002 2.10454 A18 2.08929 0.00000 -0.00001 -0.00001 -0.00002 2.08927 A19 2.08933 0.00000 0.00002 0.00001 0.00003 2.08937 A20 2.09706 0.00000 -0.00001 -0.00001 -0.00001 2.09704 A21 2.12046 0.00000 0.00003 -0.00002 0.00002 2.12047 A22 2.06567 0.00001 -0.00003 0.00002 0.00000 2.06567 A23 2.08563 0.00001 0.00001 0.00002 0.00003 2.08565 A24 2.09527 0.00000 -0.00001 0.00001 0.00000 2.09527 A25 2.10227 0.00000 0.00000 -0.00002 -0.00003 2.10224 A26 1.87576 0.00000 -0.00001 -0.00001 -0.00001 1.87575 A27 1.99389 0.00001 -0.00010 0.00008 -0.00002 1.99388 A28 1.90720 0.00000 -0.00009 0.00000 -0.00009 1.90711 A29 1.91437 0.00000 0.00009 -0.00002 0.00007 1.91445 A30 1.86725 0.00000 0.00002 -0.00003 -0.00001 1.86723 A31 1.91968 -0.00001 0.00007 -0.00004 0.00002 1.91970 A32 1.85587 0.00000 0.00002 0.00001 0.00002 1.85589 A33 2.07157 -0.00001 0.00008 -0.00009 -0.00001 2.07156 A34 2.11954 0.00000 -0.00010 0.00003 -0.00006 2.11948 A35 2.08805 0.00000 0.00005 0.00006 0.00011 2.08816 A36 2.11385 0.00001 -0.00004 0.00006 0.00002 2.11386 A37 2.09142 -0.00002 0.00012 -0.00008 0.00004 2.09146 A38 2.07778 0.00001 -0.00008 0.00002 -0.00006 2.07772 A39 2.09407 0.00000 0.00003 -0.00001 0.00003 2.09410 A40 2.08529 0.00000 0.00000 -0.00001 -0.00001 2.08529 A41 2.10370 0.00000 -0.00003 0.00001 -0.00002 2.10368 A42 2.12131 -0.00001 0.00004 -0.00002 0.00002 2.12133 A43 2.07923 0.00000 -0.00005 0.00001 -0.00004 2.07919 A44 2.08264 0.00000 0.00001 0.00001 0.00002 2.08265 A45 2.05755 0.00001 -0.00007 0.00002 -0.00005 2.05750 A46 2.10883 -0.00001 -0.00001 -0.00005 -0.00006 2.10877 A47 2.11657 0.00000 0.00008 0.00003 0.00011 2.11668 A48 2.11404 0.00000 0.00004 -0.00001 0.00004 2.11408 A49 2.08657 0.00000 0.00003 -0.00001 0.00003 2.08660 A50 2.08251 0.00001 -0.00008 0.00001 -0.00006 2.08245 A51 2.10146 0.00000 0.00003 -0.00001 0.00002 2.10148 A52 2.08989 -0.00001 0.00010 -0.00003 0.00007 2.08996 A53 2.09180 0.00001 -0.00014 0.00005 -0.00009 2.09171 A54 1.93679 0.00000 0.00000 0.00001 0.00002 1.93681 A55 1.94085 0.00000 0.00002 0.00002 0.00004 1.94089 A56 1.94285 0.00000 -0.00001 -0.00002 -0.00003 1.94283 A57 1.87446 0.00000 -0.00001 -0.00002 -0.00003 1.87443 A58 1.87885 0.00000 0.00002 0.00002 0.00004 1.87889 A59 1.88723 0.00000 -0.00002 -0.00002 -0.00004 1.88718 A60 2.03040 -0.00001 0.00005 0.00000 0.00005 2.03045 A61 2.13365 0.00001 -0.00003 0.00005 0.00003 2.13367 A62 2.11883 0.00000 -0.00003 -0.00004 -0.00007 2.11876 A63 1.93217 0.00002 -0.00005 0.00011 0.00006 1.93223 A64 1.95500 -0.00002 0.00003 -0.00007 -0.00004 1.95496 A65 1.86924 0.00000 -0.00002 0.00002 -0.00001 1.86924 A66 1.88784 -0.00001 0.00005 -0.00007 -0.00002 1.88781 A67 1.90177 0.00000 -0.00002 0.00004 0.00002 1.90179 A68 1.91740 0.00000 0.00002 -0.00003 -0.00001 1.91739 D1 3.13675 0.00000 0.00013 0.00008 0.00021 3.13696 D2 -1.06786 0.00000 0.00015 0.00008 0.00023 -1.06764 D3 1.05838 0.00000 0.00013 0.00010 0.00023 1.05861 D4 0.00342 0.00000 -0.00014 0.00002 -0.00012 0.00330 D5 3.13580 0.00000 -0.00007 -0.00001 -0.00007 3.13573 D6 3.13835 0.00000 0.00005 -0.00005 -0.00001 3.13834 D7 0.00006 0.00000 0.00014 -0.00001 0.00013 0.00019 D8 0.00652 0.00000 -0.00003 -0.00002 -0.00006 0.00647 D9 -3.13177 0.00000 0.00005 0.00003 0.00008 -3.13169 D10 -3.13351 0.00000 -0.00007 0.00002 -0.00004 -3.13356 D11 0.00206 0.00000 -0.00012 0.00009 -0.00003 0.00203 D12 -0.00056 0.00000 0.00001 -0.00001 0.00000 -0.00055 D13 3.13502 0.00000 -0.00005 0.00006 0.00001 3.13503 D14 -0.00912 0.00000 0.00004 0.00003 0.00006 -0.00906 D15 3.10402 0.00000 -0.00005 0.00003 -0.00002 3.10400 D16 3.12920 0.00000 -0.00005 -0.00002 -0.00007 3.12913 D17 -0.04085 0.00000 -0.00014 -0.00001 -0.00015 -0.04100 D18 0.00583 0.00000 -0.00001 0.00000 -0.00002 0.00582 D19 -3.13703 0.00000 -0.00002 0.00006 0.00004 -3.13699 D20 -3.10666 0.00000 0.00008 -0.00001 0.00007 -3.10659 D21 0.03365 0.00000 0.00007 0.00005 0.00013 0.03378 D22 2.61057 0.00000 -0.00043 0.00005 -0.00038 2.61018 D23 -1.58184 0.00000 -0.00054 0.00006 -0.00048 -1.58232 D24 0.44626 0.00000 -0.00052 0.00006 -0.00046 0.44580 D25 -0.56006 0.00000 -0.00052 0.00005 -0.00047 -0.56053 D26 1.53072 0.00000 -0.00063 0.00007 -0.00056 1.53016 D27 -2.72437 0.00000 -0.00061 0.00006 -0.00055 -2.72492 D28 0.00010 0.00000 -0.00001 -0.00003 -0.00004 0.00006 D29 -3.14029 0.00000 -0.00004 -0.00005 -0.00008 -3.14037 D30 -3.14022 0.00000 -0.00001 -0.00009 -0.00010 -3.14032 D31 0.00258 0.00000 -0.00003 -0.00011 -0.00014 0.00243 D32 -0.00277 0.00000 0.00002 0.00003 0.00005 -0.00272 D33 -3.13832 0.00000 0.00007 -0.00004 0.00004 -3.13828 D34 3.13766 0.00000 0.00004 0.00005 0.00009 3.13775 D35 0.00211 0.00000 0.00010 -0.00002 0.00008 0.00219 D36 -0.00336 0.00000 0.00052 0.00002 0.00054 -0.00282 D37 3.13216 0.00000 0.00046 0.00009 0.00055 3.13271 D38 1.75139 0.00000 0.00025 0.00022 0.00047 1.75186 D39 -1.29359 0.00000 -0.00023 0.00025 0.00002 -1.29356 D40 -0.36166 0.00000 0.00041 0.00020 0.00060 -0.36106 D41 2.87655 0.00000 -0.00006 0.00022 0.00016 2.87671 D42 -2.37033 0.00000 0.00034 0.00023 0.00057 -2.36976 D43 0.86788 0.00000 -0.00013 0.00026 0.00013 0.86801 D44 -2.20302 0.00000 -0.00066 0.00016 -0.00050 -2.20352 D45 0.92015 0.00001 -0.00072 0.00006 -0.00066 0.91949 D46 0.84375 0.00000 -0.00021 0.00013 -0.00008 0.84367 D47 -2.31628 0.00000 -0.00027 0.00004 -0.00023 -2.31651 D48 -0.11172 -0.00001 0.00026 -0.00012 0.00013 -0.11159 D49 3.05637 -0.00001 0.00028 -0.00029 -0.00001 3.05636 D50 3.12738 0.00000 -0.00022 -0.00009 -0.00031 3.12707 D51 0.01229 0.00000 -0.00020 -0.00025 -0.00045 0.01184 D52 3.11319 0.00000 0.00003 -0.00005 -0.00003 3.11316 D53 -0.04495 0.00000 0.00005 -0.00005 0.00001 -0.04495 D54 -0.01012 0.00000 0.00008 0.00004 0.00012 -0.00999 D55 3.11493 0.00000 0.00011 0.00005 0.00016 3.11509 D56 -3.10281 0.00000 -0.00002 0.00007 0.00005 -3.10276 D57 0.04823 0.00000 0.00003 0.00003 0.00006 0.04829 D58 0.02074 0.00000 -0.00008 -0.00002 -0.00010 0.02064 D59 -3.11141 0.00000 -0.00003 -0.00006 -0.00009 -3.11150 D60 -0.00324 0.00000 -0.00003 -0.00005 -0.00007 -0.00331 D61 -3.13989 0.00000 0.00001 -0.00002 -0.00001 -3.13990 D62 -3.12811 0.00000 -0.00005 -0.00005 -0.00010 -3.12821 D63 0.01843 0.00000 -0.00002 -0.00002 -0.00004 0.01838 D64 0.00593 0.00000 -0.00004 0.00003 -0.00001 0.00592 D65 3.12428 0.00000 0.00004 0.00011 0.00016 3.12444 D66 -3.14062 0.00000 -0.00007 0.00000 -0.00007 -3.14069 D67 -0.02226 0.00000 0.00001 0.00008 0.00009 -0.02217 D68 0.00482 0.00000 0.00004 0.00000 0.00004 0.00485 D69 3.13475 0.00000 0.00002 -0.00002 0.00001 3.13476 D70 -3.11343 0.00000 -0.00004 -0.00009 -0.00013 -3.11356 D71 0.01651 0.00000 -0.00005 -0.00010 -0.00016 0.01635 D72 -1.43305 0.00001 0.00226 0.00245 0.00471 -1.42834 D73 0.65232 0.00001 0.00226 0.00245 0.00471 0.65703 D74 2.75791 0.00001 0.00224 0.00243 0.00467 2.76258 D75 1.68451 0.00001 0.00234 0.00254 0.00488 1.68940 D76 -2.51330 0.00001 0.00234 0.00254 0.00488 -2.50842 D77 -0.40771 0.00001 0.00232 0.00252 0.00484 -0.40288 D78 -0.01831 0.00000 0.00002 -0.00001 0.00001 -0.01830 D79 3.11383 0.00000 -0.00003 0.00004 0.00000 3.11383 D80 3.13491 0.00000 0.00003 0.00001 0.00004 3.13495 D81 -0.01614 0.00000 -0.00002 0.00006 0.00004 -0.01610 D82 -1.14673 0.00001 -0.00019 0.00067 0.00048 -1.14626 D83 0.96192 0.00000 -0.00015 0.00061 0.00046 0.96239 D84 3.06529 0.00000 -0.00013 0.00055 0.00042 3.06571 D85 1.96860 0.00001 -0.00021 0.00083 0.00062 1.96922 D86 -2.20593 0.00001 -0.00017 0.00077 0.00061 -2.20532 D87 -0.10256 0.00000 -0.00015 0.00071 0.00057 -0.10200 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007116 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-1.079573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040741 -0.247569 -0.006838 2 8 0 0.030157 -0.133103 1.399479 3 6 0 1.239300 -0.030169 2.030597 4 6 0 2.481797 -0.024008 1.414527 5 6 0 3.646550 0.091903 2.184948 6 6 0 3.542474 0.210993 3.565589 7 6 0 2.292713 0.208837 4.186101 8 6 0 1.139835 0.087378 3.428111 9 8 0 -0.078010 0.088426 4.024506 10 1 0 -0.745360 0.002216 3.324691 11 1 0 2.194217 0.302003 5.262401 12 1 0 4.441684 0.305417 4.166830 13 6 0 4.998325 0.046963 1.495047 14 7 0 6.038047 0.827580 2.161341 15 6 0 6.984890 0.145803 2.987578 16 6 0 7.201801 0.537044 4.311039 17 6 0 8.102360 -0.162969 5.102844 18 6 0 8.805832 -1.265483 4.610144 19 6 0 8.582377 -1.643298 3.286738 20 6 0 7.691994 -0.942374 2.479086 21 1 0 7.553062 -1.239048 1.443130 22 1 0 9.119957 -2.493125 2.873650 23 6 0 9.796007 -2.000221 5.477218 24 1 0 10.763223 -1.485585 5.490488 25 1 0 9.445315 -2.064118 6.511383 26 1 0 9.966276 -3.016679 5.112350 27 1 0 8.259302 0.152575 6.131464 28 1 0 6.674146 1.397458 4.706197 29 6 0 6.054201 2.212362 2.099096 30 6 0 5.029404 2.857163 1.184199 31 1 0 5.228740 2.601246 0.138185 32 1 0 4.010197 2.541992 1.423956 33 1 0 5.122265 3.935070 1.308726 34 8 0 6.859556 2.880043 2.717815 35 1 0 5.350131 -0.987460 1.457757 36 1 0 4.892931 0.374236 0.454922 37 1 0 2.561031 -0.105442 0.334187 38 1 0 -1.001493 -0.322019 -0.316597 39 1 0 0.498843 0.634540 -0.469624 40 1 0 0.582730 -1.146624 -0.323215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411007 0.000000 3 C 2.373804 1.367820 0.000000 4 C 2.833551 2.454112 1.386859 0.000000 5 C 4.233323 3.707544 2.415279 1.401297 0.000000 6 C 5.023410 4.140870 2.778303 2.409839 1.389670 7 C 4.781257 3.605737 2.411016 2.787757 2.418917 8 C 3.622026 2.322788 1.405972 2.422352 2.798051 9 O 4.047064 2.636578 2.392707 3.657491 4.154074 10 H 3.432117 2.079947 2.369516 3.750194 4.538274 11 H 5.718773 4.449116 3.386260 3.872352 3.409417 12 H 6.090451 5.226098 3.864113 3.394827 2.146085 13 C 5.188454 4.972349 3.797767 2.518816 1.518315 14 N 6.467196 6.131728 4.876555 3.732271 2.502206 15 C 7.572482 7.139199 5.827399 4.772963 3.433895 16 C 8.398836 7.769089 6.408865 5.566237 4.166320 17 C 9.544931 8.881231 7.520500 6.724115 5.332290 18 C 9.958890 9.412923 8.089033 7.193514 5.860227 19 C 9.260413 8.887232 7.622391 6.583643 5.346705 20 C 8.074914 7.779731 6.532267 5.396558 4.185913 21 H 7.714947 7.603888 6.455237 5.214870 4.193157 22 H 9.786312 9.506174 8.299497 7.231234 6.092198 23 C 11.327483 10.746437 9.432790 8.597008 7.282297 24 H 12.113006 11.565651 10.236903 9.345142 8.003881 25 H 11.585899 10.886026 9.568336 8.867388 7.549314 26 H 11.506098 10.992128 9.725047 8.868337 7.627051 27 H 10.265652 9.496953 8.132093 7.460579 6.070927 28 H 8.301860 7.577572 6.223705 5.516471 4.150604 29 C 6.829928 6.502290 5.311958 4.269901 3.209439 30 C 5.995389 5.829281 4.839211 3.852857 3.249684 31 H 5.920482 6.007728 5.140155 4.008329 3.604076 32 H 5.058202 4.795566 3.829085 2.986713 2.591193 33 H 6.711711 6.518269 5.596573 4.759997 4.208970 34 O 7.981349 7.580089 6.366229 5.412656 4.287316 35 H 5.557166 5.388454 4.259516 3.026127 2.143833 36 H 4.913615 4.979574 3.999414 2.625454 2.150853 37 H 2.547226 2.746076 2.151846 1.086299 2.154672 38 H 1.089837 2.011196 3.258166 3.901142 5.294653 39 H 1.096423 2.074244 2.690952 2.813507 4.153223 40 H 1.096425 2.073701 2.686631 2.808285 4.148713 6 7 8 9 10 6 C 0.000000 7 C 1.395329 0.000000 8 C 2.409742 1.385073 0.000000 9 O 3.651511 2.379273 1.356037 0.000000 10 H 4.299668 3.164586 1.889950 0.970840 0.000000 11 H 2.169159 1.084805 2.126594 2.596347 3.533512 12 H 1.085811 2.151227 3.390495 4.527138 5.263702 13 C 2.536445 3.819465 4.315822 5.671778 6.028227 14 N 2.929159 4.302328 5.113226 6.436139 6.931754 15 C 3.491214 4.843238 5.861924 7.138842 7.738930 16 C 3.748690 4.921633 6.142409 7.299247 8.025976 17 C 4.826547 5.893272 7.165483 8.254966 9.026143 18 C 5.565430 6.691349 7.873686 9.005481 9.720325 19 C 5.377431 6.618091 7.642424 8.862588 9.471844 20 C 4.441763 5.778531 6.700136 7.988982 8.532071 21 H 4.763639 6.106679 6.843174 8.164493 8.599117 22 H 6.236934 7.458846 8.405282 9.622447 10.186003 23 C 6.902932 7.927568 9.137079 10.196520 10.943653 24 H 7.663082 8.736249 9.966805 11.052554 11.804733 25 H 6.978349 7.857033 9.116824 10.075302 10.875412 26 H 7.353609 8.375289 9.506728 10.569426 11.271584 27 H 5.369878 6.275969 7.615719 8.599660 9.433161 28 H 3.537804 4.569495 5.829101 6.911576 7.674916 29 C 3.530559 4.745365 5.516595 6.769218 7.254023 30 C 3.858004 4.849179 5.275946 6.466756 6.788250 31 H 4.505984 5.543420 5.819131 7.041261 7.252493 32 H 3.199830 4.002851 4.275599 5.431049 5.716519 33 H 4.632270 5.492765 5.929273 7.015340 7.345780 34 O 4.341150 5.490653 6.404585 7.591469 8.153830 35 H 3.024379 4.268816 4.771180 6.100037 6.451349 36 H 3.395089 4.550845 4.796652 6.126490 6.337531 37 H 3.391949 3.874017 3.410182 4.540989 4.459476 38 H 6.000258 5.604274 4.333097 4.457181 3.664657 39 H 5.072083 5.007492 3.987806 4.563793 4.042858 40 H 5.072080 5.009515 3.988179 4.567779 4.048564 11 12 13 14 15 11 H 0.000000 12 H 2.500279 0.000000 13 C 4.703299 2.741363 0.000000 14 N 4.966671 2.615915 1.460935 0.000000 15 C 5.305635 2.807847 2.486737 1.429685 0.000000 16 C 5.102570 2.773570 3.609057 2.461694 1.397021 17 C 5.928558 3.807368 4.763959 3.727602 2.412142 18 C 6.826119 4.659403 5.091508 4.247138 2.817849 19 C 6.963908 4.660191 4.348858 3.720937 2.417094 20 C 6.286562 3.869105 3.033640 2.443203 1.393805 21 H 6.758615 4.414134 2.860629 2.661212 2.150803 22 H 7.841221 5.602712 5.033929 4.586135 3.396385 23 C 7.945665 5.975103 6.562500 5.754456 4.325056 24 H 8.756447 6.702359 7.179576 6.225853 4.816823 25 H 7.728965 6.012316 7.028229 6.236526 4.832664 26 H 8.452281 6.515477 6.866682 6.238411 4.837831 27 H 6.128854 4.296202 5.669347 4.599075 3.392373 28 H 4.645336 2.543100 3.865708 2.684339 2.148686 29 C 5.343729 3.242247 2.483687 1.386274 2.434389 30 C 5.585594 3.968994 2.827510 2.468071 3.798365 31 H 6.383763 4.703218 2.901469 2.809631 4.151181 32 H 4.800936 3.565362 2.684515 2.755924 4.127400 33 H 6.115896 4.669725 3.894541 3.349940 4.543838 34 O 5.906487 3.817649 3.603565 2.279725 2.750373 35 H 5.108603 3.136221 1.093247 2.064614 2.509398 36 H 5.513631 3.739869 1.095480 2.104442 3.292844 37 H 4.958614 4.288917 2.703928 4.037160 5.164701 38 H 6.459658 7.079757 6.278218 7.550951 8.655561 39 H 5.986734 6.095164 4.944747 6.135309 7.366133 40 H 5.991203 6.095937 4.922215 6.311179 7.322525 16 17 18 19 20 16 C 0.000000 17 C 1.388517 0.000000 18 C 2.431354 1.397556 0.000000 19 C 2.776522 2.391658 1.394302 0.000000 20 C 2.405207 2.767667 2.426199 1.391538 0.000000 21 H 3.391576 3.853982 3.405893 2.149837 1.086518 22 H 3.863591 3.381485 2.149695 1.087125 2.144665 23 C 3.811508 2.526676 1.507351 2.529524 3.812441 24 H 4.262143 2.996628 2.157506 3.104429 4.335444 25 H 4.079327 2.720639 2.159043 3.364533 4.537826 26 H 4.573114 3.408510 2.159984 2.670994 4.050824 27 H 2.140111 1.087317 2.150348 3.379645 3.854948 28 H 1.083920 2.152221 3.412413 3.860363 3.386865 29 C 3.002726 4.342770 5.096297 4.761122 3.574790 30 C 4.458631 5.824091 6.557035 6.107244 4.816908 31 H 5.056343 6.367606 6.909818 6.259107 4.909651 32 H 4.747778 6.131625 6.902664 6.472359 5.177812 33 H 4.988480 6.330104 7.177310 6.855880 5.635842 34 O 2.853969 4.061139 4.955228 4.873643 3.919288 35 H 3.727468 4.641251 4.685799 3.771301 2.555283 36 H 4.497447 5.673817 5.938463 5.069678 3.696682 37 H 6.145314 7.310932 7.656830 6.880347 5.623863 38 H 9.457644 10.596026 11.015739 10.323776 9.152999 39 H 8.233705 9.460544 9.920695 9.200126 7.932400 40 H 8.253674 9.324941 9.590180 8.790494 7.644360 21 22 23 24 25 21 H 0.000000 22 H 2.464600 0.000000 23 C 4.678039 2.734696 0.000000 24 H 5.171752 3.250123 1.095689 0.000000 25 H 5.472526 3.677364 1.093876 1.764599 0.000000 26 H 4.737800 2.449927 1.093301 1.767021 1.770894 27 H 4.941241 4.284134 2.724707 3.060072 2.542575 28 H 4.286172 4.947409 4.678110 5.064346 4.787544 29 C 3.819570 5.669251 6.569527 6.881224 7.018277 30 C 4.818178 6.943518 8.046409 8.383333 8.491063 31 H 4.674742 6.969716 8.398732 8.716641 8.953366 32 H 5.181556 7.318720 8.398585 8.852199 8.754351 33 H 5.718246 7.729956 8.628318 8.870797 9.041385 34 O 4.367229 5.831349 6.328826 6.479587 6.747002 35 H 2.217299 4.299229 6.078451 6.768502 6.593092 36 H 3.264282 5.651527 7.409566 7.954634 7.959302 37 H 5.237862 7.427612 9.076665 9.786123 9.454498 38 H 8.781685 10.832134 12.368130 13.171358 12.601270 39 H 7.545261 9.761321 11.346548 12.057171 11.664329 40 H 7.191247 9.215056 10.920536 11.728447 11.229378 26 27 28 29 30 26 H 0.000000 27 H 3.741193 0.000000 28 H 5.521565 2.468570 0.000000 29 C 7.192142 5.036387 2.800960 0.000000 30 C 8.620040 6.497882 4.152155 1.517568 0.000000 31 H 8.873987 7.148405 4.940146 2.162819 1.095159 32 H 8.943039 6.776787 4.379462 2.177709 1.093435 33 H 9.287562 6.885280 4.515598 2.112087 1.089042 34 O 7.082150 4.588178 2.487187 1.215404 2.387877 35 H 6.227566 5.621966 4.241842 3.338547 3.867664 36 H 7.676508 6.603387 4.721552 2.725906 2.591408 37 H 9.281369 8.132976 6.187964 4.548555 3.948723 38 H 12.531026 11.294470 9.332765 7.876641 6.980781 39 H 11.581111 10.199578 8.093550 6.320589 5.310478 40 H 11.004245 10.113385 8.298957 6.862023 6.170536 31 32 33 34 35 31 H 0.000000 32 H 1.772446 0.000000 33 H 1.777805 1.786236 0.000000 34 O 3.064600 3.147569 2.473215 0.000000 35 H 3.825547 3.775393 4.930054 4.338628 0.000000 36 H 2.274349 2.533261 3.668939 3.907348 1.751835 37 H 3.805423 3.208829 4.882149 5.750836 3.133599 38 H 6.896963 6.029023 7.633144 9.014263 6.628293 39 H 5.158420 4.421949 5.952484 7.460612 5.466322 40 H 5.987055 5.329730 7.006727 8.053598 5.091689 36 37 38 39 40 36 H 0.000000 37 H 2.383784 0.000000 38 H 5.985336 3.627947 0.000000 39 H 4.497839 2.333732 1.785897 0.000000 40 H 4.636415 2.330217 1.785996 1.789139 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.216608 0.412405 1.637347 2 8 0 4.851894 -0.464795 0.594061 3 6 0 3.530157 -0.510771 0.245019 4 6 0 2.509329 0.230623 0.820885 5 6 0 1.193122 0.087738 0.361741 6 6 0 0.925386 -0.792915 -0.679388 7 6 0 1.952309 -1.536430 -1.262104 8 6 0 3.253252 -1.402739 -0.805920 9 8 0 4.256492 -2.119491 -1.370377 10 1 0 5.079603 -1.876096 -0.916751 11 1 0 1.760250 -2.227195 -2.076204 12 1 0 -0.092083 -0.904204 -1.041819 13 6 0 0.083333 0.872089 1.038825 14 7 0 -1.025993 1.225436 0.156287 15 6 0 -2.219136 0.439286 0.205052 16 6 0 -2.754640 -0.132621 -0.951592 17 6 0 -3.895638 -0.919892 -0.872169 18 6 0 -4.531773 -1.164321 0.347975 19 6 0 -3.988832 -0.584888 1.494077 20 6 0 -2.853163 0.216370 1.426121 21 1 0 -2.462699 0.678567 2.328581 22 1 0 -4.465588 -0.751914 2.456702 23 6 0 -5.782267 -2.003487 0.412567 24 1 0 -6.666862 -1.409302 0.157672 25 1 0 -5.735105 -2.838719 -0.292221 26 1 0 -5.935126 -2.412423 1.414920 27 1 0 -4.299678 -1.359490 -1.780884 28 1 0 -2.281549 0.056404 -1.908324 29 6 0 -0.902281 2.225521 -0.795702 30 6 0 0.386529 3.026259 -0.767398 31 1 0 0.459363 3.610335 0.156140 32 1 0 1.269251 2.384558 -0.835382 33 1 0 0.358582 3.708108 -1.616111 34 8 0 -1.784080 2.473065 -1.594676 35 1 0 -0.334645 0.275406 1.853965 36 1 0 0.497852 1.775466 1.499433 37 1 0 2.721978 0.927255 1.626819 38 1 0 6.293034 0.303081 1.768110 39 1 0 4.982342 1.451459 1.377288 40 1 0 4.704814 0.147050 2.569979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5674636 0.1504478 0.1388055 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.1845079808 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000002 0.000016 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(RM062X) = -939.278096542 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000003413 -0.000009650 -0.000049636 2 8 0.000016563 0.000007105 0.000045255 3 6 -0.000037665 -0.000010074 -0.000004419 4 6 0.000020853 0.000009678 0.000003652 5 6 0.000014900 0.000003813 -0.000005786 6 6 -0.000009847 -0.000006036 0.000000554 7 6 0.000003984 0.000000640 0.000012740 8 6 -0.000014677 -0.000001058 0.000000600 9 8 0.000008816 -0.000011796 -0.000006456 10 1 0.000003755 0.000003006 0.000011761 11 1 0.000007192 0.000000865 0.000000675 12 1 0.000004246 -0.000000111 0.000001972 13 6 -0.000020512 -0.000015542 0.000017602 14 7 -0.000017034 0.000062716 -0.000079359 15 6 0.000022643 -0.000015263 0.000065104 16 6 -0.000006733 0.000002620 -0.000021987 17 6 0.000012142 0.000007113 0.000012960 18 6 -0.000012250 0.000012086 -0.000014347 19 6 -0.000002358 -0.000010744 -0.000014633 20 6 0.000020253 -0.000010604 -0.000014674 21 1 -0.000009001 0.000012524 -0.000004354 22 1 0.000005082 0.000003715 0.000003228 23 6 0.000007279 0.000001079 -0.000000066 24 1 0.000002131 0.000005457 -0.000000793 25 1 0.000003261 -0.000001823 -0.000004646 26 1 0.000006957 0.000005198 -0.000007218 27 1 0.000007154 -0.000000117 -0.000004786 28 1 -0.000002497 0.000007441 -0.000005985 29 6 0.000010088 -0.000023963 0.000038524 30 6 0.000026905 0.000006913 -0.000027583 31 1 -0.000024798 -0.000005881 -0.000002117 32 1 -0.000011614 -0.000009969 0.000006744 33 1 -0.000002834 -0.000003272 0.000000581 34 8 -0.000006387 -0.000009020 0.000007685 35 1 0.000001059 0.000003330 0.000002658 36 1 -0.000008379 0.000001451 -0.000001566 37 1 -0.000006548 -0.000005422 0.000002420 38 1 -0.000001712 -0.000000963 0.000011768 39 1 -0.000009590 -0.000006139 0.000010823 40 1 -0.000004238 0.000000697 0.000013103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079359 RMS 0.000016728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046805 RMS 0.000008340 Search for a local minimum. Step number 16 out of a maximum of 206 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.03D-07 DEPred=-1.08D-07 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.20D-02 DXMaxT set to 2.84D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00041 0.00139 0.00226 0.01045 0.01319 Eigenvalues --- 0.01367 0.01467 0.01521 0.01553 0.01967 Eigenvalues --- 0.01991 0.02044 0.02066 0.02092 0.02095 Eigenvalues --- 0.02114 0.02119 0.02123 0.02126 0.02131 Eigenvalues --- 0.02142 0.02144 0.02148 0.02160 0.02173 Eigenvalues --- 0.02229 0.02330 0.02751 0.04225 0.05781 Eigenvalues --- 0.06556 0.07118 0.07164 0.07188 0.07496 Eigenvalues --- 0.10178 0.10479 0.10630 0.14020 0.15157 Eigenvalues --- 0.15615 0.15913 0.15973 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16012 0.16020 Eigenvalues --- 0.16028 0.16048 0.16158 0.16418 0.16479 Eigenvalues --- 0.17356 0.21989 0.22391 0.22959 0.23304 Eigenvalues --- 0.23579 0.24077 0.24531 0.24744 0.24857 Eigenvalues --- 0.24962 0.25011 0.25423 0.25784 0.26298 Eigenvalues --- 0.29997 0.31328 0.31482 0.31896 0.34002 Eigenvalues --- 0.34164 0.34172 0.34220 0.34251 0.34311 Eigenvalues --- 0.34367 0.34387 0.34472 0.34717 0.34854 Eigenvalues --- 0.34929 0.34935 0.34947 0.35059 0.35194 Eigenvalues --- 0.35332 0.35445 0.35908 0.36968 0.39718 Eigenvalues --- 0.41052 0.41796 0.42102 0.42758 0.43845 Eigenvalues --- 0.45240 0.45545 0.45762 0.45973 0.46384 Eigenvalues --- 0.46509 0.46787 0.49427 0.50408 0.51753 Eigenvalues --- 0.52610 0.54662 0.59296 0.89121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.51266767D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.05026 -0.76761 -0.84753 0.47752 0.08735 Iteration 1 RMS(Cart)= 0.00203958 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66642 0.00003 0.00010 -0.00002 0.00008 2.66650 R2 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R3 2.07194 -0.00001 -0.00003 0.00000 -0.00002 2.07192 R4 2.07194 -0.00001 -0.00002 0.00000 -0.00002 2.07192 R5 2.58481 -0.00002 0.00008 -0.00006 0.00001 2.58482 R6 2.62078 0.00002 0.00005 -0.00001 0.00003 2.62082 R7 2.65690 0.00000 -0.00011 0.00004 -0.00007 2.65683 R8 2.64807 0.00000 -0.00004 -0.00002 -0.00005 2.64801 R9 2.05281 0.00000 -0.00002 0.00001 -0.00001 2.05280 R10 2.62610 0.00000 0.00003 0.00000 0.00004 2.62613 R11 2.86920 -0.00001 0.00003 -0.00006 -0.00002 2.86918 R12 2.63679 0.00000 -0.00004 0.00000 -0.00005 2.63674 R13 2.05189 0.00000 0.00000 0.00001 0.00001 2.05190 R14 2.61741 0.00001 0.00003 0.00000 0.00004 2.61745 R15 2.04998 0.00000 -0.00001 0.00001 -0.00001 2.04998 R16 2.56254 -0.00001 0.00003 -0.00002 0.00001 2.56254 R17 1.83462 -0.00001 0.00000 0.00000 -0.00001 1.83462 R18 2.76077 0.00001 0.00006 -0.00001 0.00004 2.76081 R19 2.06594 0.00000 -0.00001 -0.00001 -0.00001 2.06592 R20 2.07016 0.00000 -0.00001 0.00000 0.00000 2.07015 R21 2.70171 0.00004 -0.00008 0.00006 -0.00002 2.70169 R22 2.61968 -0.00005 0.00000 -0.00003 -0.00003 2.61965 R23 2.63999 -0.00002 0.00007 -0.00001 0.00006 2.64005 R24 2.63391 0.00001 -0.00005 -0.00001 -0.00006 2.63385 R25 2.62392 0.00001 -0.00006 0.00000 -0.00006 2.62385 R26 2.04831 0.00001 -0.00001 0.00000 -0.00001 2.04830 R27 2.64100 0.00000 0.00004 0.00002 0.00006 2.64106 R28 2.05473 0.00000 0.00001 0.00000 0.00001 2.05474 R29 2.63485 0.00001 -0.00006 -0.00002 -0.00007 2.63477 R30 2.84848 0.00001 -0.00002 0.00001 -0.00001 2.84847 R31 2.62963 0.00000 0.00004 0.00001 0.00005 2.62968 R32 2.05437 0.00000 -0.00001 -0.00001 -0.00001 2.05436 R33 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R34 2.07055 0.00000 -0.00002 -0.00001 -0.00003 2.07053 R35 2.06713 0.00000 0.00002 0.00001 0.00003 2.06715 R36 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R37 2.86779 0.00001 -0.00006 0.00003 -0.00003 2.86776 R38 2.29678 0.00000 0.00001 0.00000 0.00000 2.29678 R39 2.06955 0.00000 -0.00002 0.00000 -0.00002 2.06953 R40 2.06629 0.00001 0.00003 0.00001 0.00004 2.06633 R41 2.05799 0.00000 -0.00001 0.00000 -0.00001 2.05799 A1 1.85631 -0.00001 -0.00003 -0.00001 -0.00004 1.85627 A2 1.93751 0.00000 0.00001 -0.00006 -0.00006 1.93746 A3 1.93673 -0.00001 -0.00008 0.00004 -0.00004 1.93669 A4 1.91193 0.00000 0.00002 0.00001 0.00003 1.91196 A5 1.91209 0.00001 0.00002 0.00002 0.00004 1.91213 A6 1.90856 0.00001 0.00006 0.00000 0.00006 1.90862 A7 2.04805 0.00001 0.00008 -0.00011 -0.00004 2.04802 A8 2.19857 0.00001 0.00006 -0.00007 -0.00001 2.19856 A9 1.98491 0.00000 -0.00006 0.00007 0.00001 1.98493 A10 2.09966 -0.00001 0.00000 0.00000 0.00000 2.09966 A11 2.09534 0.00001 -0.00003 0.00001 -0.00002 2.09532 A12 2.10226 -0.00001 0.00002 -0.00003 -0.00001 2.10226 A13 2.08558 0.00000 0.00001 0.00002 0.00002 2.08561 A14 2.08410 0.00000 0.00002 0.00000 0.00002 2.08412 A15 2.08032 0.00000 0.00013 -0.00003 0.00010 2.08042 A16 2.11841 0.00001 -0.00016 0.00003 -0.00013 2.11828 A17 2.10454 0.00000 -0.00001 0.00000 -0.00001 2.10453 A18 2.08927 0.00000 -0.00004 0.00000 -0.00004 2.08923 A19 2.08937 0.00000 0.00005 0.00000 0.00005 2.08942 A20 2.09704 0.00000 -0.00003 0.00000 -0.00002 2.09702 A21 2.12047 0.00000 0.00000 0.00001 0.00001 2.12048 A22 2.06567 0.00001 0.00002 -0.00001 0.00001 2.06568 A23 2.08565 0.00000 0.00004 -0.00001 0.00003 2.08568 A24 2.09527 0.00000 0.00000 0.00002 0.00002 2.09529 A25 2.10224 0.00000 -0.00004 -0.00001 -0.00004 2.10220 A26 1.87575 0.00000 0.00001 -0.00001 0.00000 1.87575 A27 1.99388 0.00000 -0.00006 -0.00003 -0.00009 1.99379 A28 1.90711 0.00000 -0.00012 0.00005 -0.00007 1.90704 A29 1.91445 -0.00001 0.00009 -0.00003 0.00006 1.91451 A30 1.86723 0.00000 -0.00004 -0.00001 -0.00005 1.86718 A31 1.91970 0.00000 0.00006 0.00003 0.00009 1.91979 A32 1.85589 0.00000 0.00006 0.00001 0.00007 1.85596 A33 2.07156 0.00001 0.00002 -0.00002 -0.00001 2.07155 A34 2.11948 0.00001 -0.00009 0.00006 -0.00003 2.11945 A35 2.08816 -0.00002 0.00009 -0.00007 0.00002 2.08818 A36 2.11386 -0.00001 0.00000 -0.00001 -0.00001 2.11386 A37 2.09146 -0.00001 0.00005 -0.00004 0.00001 2.09147 A38 2.07772 0.00002 -0.00005 0.00005 0.00000 2.07771 A39 2.09410 0.00000 0.00003 -0.00003 0.00000 2.09410 A40 2.08529 0.00000 -0.00002 0.00000 -0.00003 2.08526 A41 2.10368 0.00001 -0.00001 0.00003 0.00003 2.10371 A42 2.12133 -0.00001 0.00002 -0.00002 0.00000 2.12133 A43 2.07919 0.00001 -0.00004 0.00003 -0.00001 2.07919 A44 2.08265 0.00000 0.00002 -0.00002 0.00000 2.08266 A45 2.05750 0.00001 -0.00004 0.00004 0.00000 2.05749 A46 2.10877 -0.00001 -0.00006 -0.00006 -0.00012 2.10865 A47 2.11668 0.00000 0.00010 0.00002 0.00012 2.11681 A48 2.11408 -0.00001 0.00003 -0.00002 0.00001 2.11409 A49 2.08660 0.00000 0.00002 -0.00002 0.00000 2.08660 A50 2.08245 0.00001 -0.00005 0.00004 -0.00001 2.08244 A51 2.10148 -0.00001 0.00002 -0.00002 0.00000 2.10148 A52 2.08996 -0.00001 0.00006 -0.00004 0.00002 2.08997 A53 2.09171 0.00002 -0.00007 0.00006 -0.00001 2.09170 A54 1.93681 0.00000 0.00002 0.00001 0.00003 1.93684 A55 1.94089 0.00000 0.00004 0.00002 0.00006 1.94095 A56 1.94283 0.00000 -0.00003 -0.00002 -0.00004 1.94279 A57 1.87443 0.00000 -0.00003 -0.00001 -0.00004 1.87439 A58 1.87889 0.00000 0.00003 0.00002 0.00005 1.87894 A59 1.88718 0.00000 -0.00005 -0.00002 -0.00006 1.88712 A60 2.03045 -0.00002 0.00003 -0.00002 0.00001 2.03045 A61 2.13367 0.00000 0.00001 -0.00001 0.00000 2.13367 A62 2.11876 0.00002 -0.00004 0.00003 0.00000 2.11875 A63 1.93223 0.00002 0.00017 0.00007 0.00023 1.93246 A64 1.95496 -0.00002 -0.00014 -0.00008 -0.00022 1.95474 A65 1.86924 0.00000 0.00000 0.00001 0.00001 1.86925 A66 1.88781 -0.00001 -0.00008 -0.00003 -0.00010 1.88771 A67 1.90179 0.00000 0.00007 0.00003 0.00010 1.90189 A68 1.91739 0.00000 -0.00001 0.00000 -0.00001 1.91738 D1 3.13696 0.00000 0.00017 -0.00002 0.00015 3.13711 D2 -1.06764 0.00000 0.00018 -0.00005 0.00014 -1.06750 D3 1.05861 0.00000 0.00021 -0.00005 0.00015 1.05877 D4 0.00330 0.00000 -0.00013 0.00008 -0.00005 0.00325 D5 3.13573 0.00000 0.00003 0.00000 0.00004 3.13577 D6 3.13834 0.00000 0.00008 -0.00002 0.00005 3.13840 D7 0.00019 0.00000 0.00017 -0.00007 0.00010 0.00029 D8 0.00647 0.00000 -0.00009 0.00006 -0.00004 0.00643 D9 -3.13169 0.00000 0.00000 0.00001 0.00001 -3.13168 D10 -3.13356 0.00000 -0.00010 0.00005 -0.00005 -3.13361 D11 0.00203 0.00000 -0.00010 0.00001 -0.00008 0.00195 D12 -0.00055 0.00000 0.00006 -0.00003 0.00003 -0.00052 D13 3.13503 0.00000 0.00005 -0.00006 0.00000 3.13503 D14 -0.00906 0.00000 0.00005 -0.00003 0.00001 -0.00905 D15 3.10400 0.00000 -0.00006 -0.00001 -0.00007 3.10393 D16 3.12913 0.00000 -0.00005 0.00001 -0.00003 3.12909 D17 -0.04100 0.00000 -0.00015 0.00004 -0.00011 -0.04112 D18 0.00582 0.00000 0.00004 -0.00003 0.00002 0.00584 D19 -3.13699 0.00000 0.00008 -0.00002 0.00007 -3.13692 D20 -3.10659 0.00000 0.00015 -0.00005 0.00010 -3.10650 D21 0.03378 0.00000 0.00019 -0.00004 0.00014 0.03393 D22 2.61018 0.00000 -0.00088 -0.00028 -0.00116 2.60902 D23 -1.58232 0.00000 -0.00105 -0.00028 -0.00133 -1.58365 D24 0.44580 0.00000 -0.00099 -0.00027 -0.00126 0.44454 D25 -0.56053 0.00000 -0.00098 -0.00026 -0.00124 -0.56177 D26 1.53016 0.00000 -0.00116 -0.00026 -0.00141 1.52874 D27 -2.72492 0.00000 -0.00110 -0.00024 -0.00134 -2.72625 D28 0.00006 0.00000 -0.00008 0.00006 -0.00002 0.00004 D29 -3.14037 0.00000 -0.00013 0.00006 -0.00008 -3.14045 D30 -3.14032 0.00000 -0.00012 0.00005 -0.00007 -3.14039 D31 0.00243 0.00000 -0.00017 0.00005 -0.00013 0.00231 D32 -0.00272 0.00000 0.00003 -0.00003 0.00000 -0.00272 D33 -3.13828 0.00000 0.00003 0.00000 0.00003 -3.13825 D34 3.13775 0.00000 0.00008 -0.00003 0.00005 3.13780 D35 0.00219 0.00000 0.00008 0.00000 0.00008 0.00227 D36 -0.00282 0.00000 0.00065 -0.00017 0.00049 -0.00233 D37 3.13271 0.00000 0.00065 -0.00020 0.00045 3.13317 D38 1.75186 0.00000 0.00039 -0.00004 0.00035 1.75221 D39 -1.29356 0.00001 0.00022 0.00030 0.00052 -1.29304 D40 -0.36106 0.00000 0.00060 -0.00007 0.00053 -0.36053 D41 2.87671 0.00001 0.00043 0.00027 0.00070 2.87740 D42 -2.36976 -0.00001 0.00052 -0.00009 0.00043 -2.36933 D43 0.86801 0.00000 0.00035 0.00025 0.00060 0.86861 D44 -2.20352 0.00001 -0.00027 0.00024 -0.00004 -2.20355 D45 0.91949 0.00001 -0.00038 0.00034 -0.00004 0.91945 D46 0.84367 0.00000 -0.00011 -0.00010 -0.00021 0.84346 D47 -2.31651 0.00000 -0.00022 0.00000 -0.00021 -2.31672 D48 -0.11159 -0.00001 -0.00019 -0.00020 -0.00039 -0.11198 D49 3.05636 -0.00001 -0.00036 -0.00016 -0.00052 3.05584 D50 3.12707 0.00000 -0.00036 0.00014 -0.00022 3.12685 D51 0.01184 0.00000 -0.00053 0.00019 -0.00034 0.01149 D52 3.11316 0.00000 -0.00004 0.00010 0.00006 3.11322 D53 -0.04495 0.00000 0.00004 0.00000 0.00003 -0.04491 D54 -0.00999 0.00000 0.00007 0.00000 0.00006 -0.00993 D55 3.11509 0.00000 0.00014 -0.00010 0.00004 3.11512 D56 -3.10276 0.00000 0.00005 -0.00006 -0.00001 -3.10277 D57 0.04829 0.00000 0.00004 -0.00003 0.00001 0.04830 D58 0.02064 0.00000 -0.00005 0.00003 -0.00002 0.02062 D59 -3.11150 0.00000 -0.00006 0.00007 0.00001 -3.11149 D60 -0.00331 0.00000 -0.00004 -0.00003 -0.00007 -0.00338 D61 -3.13990 0.00000 0.00003 -0.00008 -0.00006 -3.13995 D62 -3.12821 0.00000 -0.00011 0.00007 -0.00004 -3.12825 D63 0.01838 0.00000 -0.00005 0.00002 -0.00003 0.01836 D64 0.00592 0.00000 0.00000 0.00003 0.00003 0.00594 D65 3.12444 0.00000 0.00016 0.00005 0.00021 3.12465 D66 -3.14069 0.00000 -0.00007 0.00008 0.00001 -3.14068 D67 -0.02217 0.00000 0.00009 0.00010 0.00020 -0.02197 D68 0.00485 0.00000 0.00002 0.00000 0.00002 0.00488 D69 3.13476 0.00000 -0.00001 -0.00003 -0.00004 3.13472 D70 -3.11356 0.00000 -0.00014 -0.00002 -0.00016 -3.11372 D71 0.01635 0.00000 -0.00017 -0.00006 -0.00023 0.01612 D72 -1.42834 0.00000 0.00465 0.00238 0.00703 -1.42131 D73 0.65703 0.00001 0.00466 0.00238 0.00704 0.66407 D74 2.76258 0.00000 0.00461 0.00236 0.00697 2.76955 D75 1.68940 0.00000 0.00482 0.00240 0.00722 1.69662 D76 -2.50842 0.00000 0.00483 0.00240 0.00723 -2.50119 D77 -0.40288 0.00000 0.00478 0.00238 0.00717 -0.39571 D78 -0.01830 0.00000 0.00001 -0.00003 -0.00003 -0.01832 D79 3.11383 0.00000 0.00002 -0.00007 -0.00005 3.11378 D80 3.13495 0.00000 0.00003 0.00000 0.00004 3.13499 D81 -0.01610 0.00000 0.00004 -0.00003 0.00001 -0.01609 D82 -1.14626 0.00001 0.00121 0.00041 0.00162 -1.14464 D83 0.96239 0.00000 0.00114 0.00036 0.00150 0.96389 D84 3.06571 0.00000 0.00104 0.00033 0.00136 3.06707 D85 1.96922 0.00001 0.00138 0.00036 0.00174 1.97096 D86 -2.20532 0.00000 0.00131 0.00032 0.00162 -2.20370 D87 -0.10200 0.00000 0.00120 0.00028 0.00148 -0.10051 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011547 0.001800 NO RMS Displacement 0.002040 0.001200 NO Predicted change in Energy=-1.253723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040502 -0.245322 -0.006899 2 8 0 0.029983 -0.131613 1.399521 3 6 0 1.239209 -0.029581 2.030644 4 6 0 2.481693 -0.023719 1.414506 5 6 0 3.646506 0.091175 2.184936 6 6 0 3.542570 0.209548 3.565669 7 6 0 2.292860 0.207656 4.186232 8 6 0 1.139884 0.087206 3.428194 9 8 0 -0.077922 0.088556 4.024676 10 1 0 -0.745346 0.002659 3.324897 11 1 0 2.194453 0.300200 5.262589 12 1 0 4.441890 0.303243 4.166873 13 6 0 4.998299 0.045851 1.495117 14 7 0 6.037932 0.826865 2.161133 15 6 0 6.984961 0.145493 2.987474 16 6 0 7.201923 0.537169 4.310832 17 6 0 8.102703 -0.162394 5.102724 18 6 0 8.806334 -1.264962 4.610280 19 6 0 8.582795 -1.643224 3.287058 20 6 0 7.692193 -0.942692 2.479258 21 1 0 7.553244 -1.239706 1.443403 22 1 0 9.120505 -2.493054 2.874159 23 6 0 9.796532 -1.999279 5.477679 24 1 0 10.761521 -1.480683 5.496598 25 1 0 9.442522 -2.069150 6.510341 26 1 0 9.972283 -3.013440 5.109043 27 1 0 8.259714 0.153516 6.131226 28 1 0 6.674121 1.397589 4.705766 29 6 0 6.053660 2.211627 2.098660 30 6 0 5.028880 2.855953 1.183436 31 1 0 5.227356 2.598730 0.137591 32 1 0 4.009652 2.541528 1.424166 33 1 0 5.122328 3.933945 1.306756 34 8 0 6.858586 2.879673 2.717546 35 1 0 5.350113 -0.988589 1.458591 36 1 0 4.892994 0.372460 0.454775 37 1 0 2.560821 -0.104557 0.334116 38 1 0 -1.001786 -0.318962 -0.316661 39 1 0 0.499134 0.636779 -0.469144 40 1 0 0.581946 -1.144539 -0.323717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411049 0.000000 3 C 2.373821 1.367828 0.000000 4 C 2.833534 2.454128 1.386876 0.000000 5 C 4.233278 3.707526 2.415257 1.401269 0.000000 6 C 5.023408 4.140876 2.778301 2.409849 1.389690 7 C 4.781282 3.605755 2.411021 2.787769 2.418907 8 C 3.622027 2.322773 1.405934 2.422332 2.798010 9 O 4.047110 2.636580 2.392688 3.657488 4.154036 10 H 3.432188 2.079960 2.369512 3.750209 4.538250 11 H 5.718795 4.449122 3.386254 3.872360 3.409413 12 H 6.090445 5.226113 3.864118 3.394819 2.146085 13 C 5.188505 4.972403 3.797793 2.518858 1.518304 14 N 6.466771 6.131410 4.876297 3.731995 2.502144 15 C 7.572616 7.139334 5.827506 4.773079 3.433991 16 C 8.398872 7.769152 6.408932 5.566316 4.166453 17 C 9.545376 8.881636 7.520828 6.724428 5.332492 18 C 9.959811 9.413702 8.089628 7.194077 5.860480 19 C 9.261483 8.888102 7.623036 6.584277 5.346939 20 C 8.075623 7.780305 6.532689 5.396992 4.186059 21 H 7.715794 7.604554 6.455717 5.215371 4.193294 22 H 9.787709 9.507289 8.300304 7.232014 6.092448 23 C 11.328596 10.747326 9.433426 8.597621 7.282510 24 H 12.114242 11.565982 10.236843 9.345682 8.003829 25 H 11.584419 10.884412 9.566707 8.865917 7.547843 26 H 11.509805 10.996127 9.728645 8.871132 7.629186 27 H 10.266016 9.497304 8.132391 7.460857 6.071142 28 H 8.301402 7.577221 6.223452 5.516245 4.150632 29 C 6.828474 6.501097 5.310987 4.268933 3.209073 30 C 5.993224 5.827625 4.837941 3.851502 3.249301 31 H 5.917176 6.004992 5.137799 4.005798 3.602575 32 H 5.056544 4.794169 3.828024 2.985840 2.591308 33 H 6.709465 6.516851 5.595727 4.758956 4.209053 34 O 7.979629 7.578579 6.364982 5.411543 4.286823 35 H 5.558065 5.389033 4.259868 3.026674 2.143768 36 H 4.913398 4.979509 3.999392 2.625341 2.150886 37 H 2.547178 2.746081 2.151856 1.086296 2.154660 38 H 1.089834 2.011201 3.258165 3.901119 5.294603 39 H 1.096411 2.074232 2.690852 2.813349 4.153044 40 H 1.096415 2.073700 2.686659 2.808326 4.148717 6 7 8 9 10 6 C 0.000000 7 C 1.395305 0.000000 8 C 2.409724 1.385094 0.000000 9 O 3.651477 2.379263 1.356040 0.000000 10 H 4.299650 3.164588 1.889949 0.970837 0.000000 11 H 2.169142 1.084801 2.126615 2.596326 3.533497 12 H 1.085818 2.151242 3.390511 4.527141 5.263714 13 C 2.536361 3.819382 4.315769 5.671729 6.028218 14 N 2.929272 4.302326 5.113063 6.435959 6.931560 15 C 3.491198 4.843211 5.861958 7.138861 7.738985 16 C 3.748795 4.921687 6.142461 7.299265 8.026010 17 C 4.826561 5.893315 7.165696 8.255167 9.026399 18 C 5.565304 6.691321 7.874017 9.005829 9.720785 19 C 5.377198 6.617972 7.642724 8.862909 9.472306 20 C 4.441545 5.778396 6.700293 7.989148 8.532342 21 H 4.763387 6.106522 6.843338 8.164677 8.599423 22 H 6.236634 7.458693 8.405653 9.622861 10.186597 23 C 6.902661 7.927388 9.137361 10.196818 10.944104 24 H 7.661503 8.734172 9.965564 11.050909 11.803583 25 H 6.976604 7.855126 9.115005 10.073385 10.873459 26 H 7.356009 8.378579 9.510549 10.573781 11.275974 27 H 5.369978 6.276088 7.615954 8.599880 9.433416 28 H 3.538061 4.569606 5.828986 6.911406 7.674706 29 C 3.530724 4.745258 5.515979 6.768550 7.253253 30 C 3.858447 4.849336 5.275338 6.466108 6.787402 31 H 4.505376 5.542562 5.817495 7.039629 7.250632 32 H 3.200364 4.002916 4.274973 5.430284 5.715648 33 H 4.633514 5.493860 5.929398 7.015461 7.345576 34 O 4.341065 5.490225 6.403628 7.590393 8.152660 35 H 3.023660 4.268234 4.771027 6.099885 6.451379 36 H 3.395268 4.551002 4.796709 6.126565 6.337604 37 H 3.391965 3.874026 3.410154 4.540979 4.459485 38 H 6.000248 5.604290 4.333089 4.457220 3.664716 39 H 5.071957 5.007407 3.987710 4.563767 4.042968 40 H 5.072096 5.009520 3.988147 4.567764 4.048475 11 12 13 14 15 11 H 0.000000 12 H 2.500315 0.000000 13 C 4.703200 2.741190 0.000000 14 N 4.966763 2.616204 1.460958 0.000000 15 C 5.305567 2.807682 2.486741 1.429675 0.000000 16 C 5.102621 2.773667 3.609100 2.461708 1.397054 17 C 5.928487 3.807123 4.763981 3.727582 2.412141 18 C 6.825849 4.658782 5.091523 4.247130 2.817851 19 C 6.963514 4.659389 4.348867 3.720937 2.417092 20 C 6.286244 3.868446 3.033615 2.443178 1.393775 21 H 6.758264 4.413446 2.860608 2.661207 2.150785 22 H 7.840731 5.601770 5.033923 4.586123 3.396368 23 C 7.945153 5.974279 6.562499 5.754445 4.325054 24 H 8.753339 6.699873 7.180313 6.225946 4.816904 25 H 7.726915 6.010526 7.026865 6.236486 4.832685 26 H 8.455674 6.517156 6.867332 6.238368 4.837769 27 H 6.128901 4.296147 5.669385 4.599060 3.392379 28 H 4.645614 2.543787 3.865727 2.684328 2.148696 29 C 5.343920 3.243029 2.483675 1.386260 2.434383 30 C 5.586174 3.970111 2.827500 2.468050 3.798341 31 H 6.383365 4.703332 2.900437 2.809139 4.150829 32 H 4.801248 3.566397 2.685304 2.756285 4.127635 33 H 6.117611 4.671751 3.894629 3.349960 4.543851 34 O 5.906358 3.818241 3.603547 2.279712 2.750377 35 H 5.107795 3.135042 1.093240 2.064591 2.509252 36 H 5.513839 3.740047 1.095479 2.104525 3.292780 37 H 4.958619 4.288909 2.704042 4.036810 5.164866 38 H 6.459670 7.079747 6.278268 7.550498 8.655700 39 H 5.986665 6.095016 4.944694 6.134556 7.365834 40 H 5.991182 6.095952 4.922332 6.310998 7.323029 16 17 18 19 20 16 C 0.000000 17 C 1.388483 0.000000 18 C 2.431354 1.397589 0.000000 19 C 2.776515 2.391650 1.394262 0.000000 20 C 2.405207 2.767663 2.426195 1.391566 0.000000 21 H 3.391587 3.853977 3.405875 2.149853 1.086517 22 H 3.863578 3.381479 2.149657 1.087119 2.144677 23 C 3.811442 2.526617 1.507346 2.529575 3.812498 24 H 4.260106 2.993716 2.157510 3.107303 4.337574 25 H 4.080567 2.722540 2.159094 3.363049 4.536760 26 H 4.573714 3.409375 2.159948 2.669794 4.050009 27 H 2.140080 1.087321 2.150384 3.379636 3.854947 28 H 1.083914 2.152201 3.412423 3.860351 3.386846 29 C 3.002669 4.342689 5.096285 4.761165 3.574826 30 C 4.458641 5.824055 6.557008 6.107219 4.816856 31 H 5.056173 6.367414 6.909569 6.258777 4.909226 32 H 4.747724 6.131561 6.902814 6.472723 5.178235 33 H 4.988714 6.330244 7.177312 6.855745 5.635651 34 O 2.853729 4.060920 4.955216 4.873791 3.919459 35 H 3.727253 4.641018 4.685615 3.771216 2.555231 36 H 4.497494 5.673775 5.938317 5.069462 3.696441 37 H 6.145397 7.311321 7.657581 6.881245 5.624507 38 H 9.457668 10.596507 11.016755 10.324953 9.153769 39 H 8.233193 9.460372 9.921025 9.200709 7.932711 40 H 8.254167 9.325912 9.591631 8.792040 7.645458 21 22 23 24 25 21 H 0.000000 22 H 2.464599 0.000000 23 C 4.678105 2.734801 0.000000 24 H 5.174892 3.254998 1.095675 0.000000 25 H 5.470943 3.674943 1.093891 1.764575 0.000000 26 H 4.736539 2.447659 1.093300 1.767043 1.770866 27 H 4.941239 4.284130 2.724602 3.054897 2.546175 28 H 4.286163 4.947391 4.678035 5.061295 4.789449 29 C 3.819662 5.669300 6.569519 6.880631 7.019428 30 C 4.818135 6.943473 8.046384 8.382896 8.491925 31 H 4.674237 6.969339 8.398547 8.717084 8.953696 32 H 5.182195 7.319174 8.398682 8.851588 8.754633 33 H 5.717927 7.729714 8.628321 8.869806 9.043148 34 O 4.367525 5.831552 6.328825 6.478328 6.749287 35 H 2.217448 4.299198 6.078256 6.769859 6.590569 36 H 3.263954 5.651233 7.409412 7.955735 7.957986 37 H 5.238641 7.428740 9.077539 9.787564 9.453211 38 H 8.782604 10.833688 12.369378 13.172660 12.599790 39 H 7.545826 9.762252 11.347030 12.057790 11.662738 40 H 7.192410 9.216935 10.922241 11.730848 11.228048 26 27 28 29 30 26 H 0.000000 27 H 3.742641 0.000000 28 H 5.522471 2.468554 0.000000 29 C 7.191616 5.036276 2.800826 0.000000 30 C 8.619594 6.497851 4.152162 1.517552 0.000000 31 H 8.872774 7.148281 4.940049 2.162965 1.095148 32 H 8.943654 6.776580 4.379142 2.177555 1.093454 33 H 9.286851 6.885517 4.516019 2.112077 1.089039 34 O 7.081183 4.587843 2.486689 1.215405 2.387860 35 H 6.228184 5.621716 4.241578 3.338570 3.867739 36 H 7.676308 6.603395 4.721676 2.726177 2.591747 37 H 9.283926 8.133293 6.187649 4.547335 3.946807 38 H 12.535098 11.294860 9.332249 7.875086 6.978489 39 H 11.583644 10.199266 8.092526 6.318744 5.307952 40 H 11.008456 10.114313 8.298958 6.860861 6.168522 31 32 33 34 35 31 H 0.000000 32 H 1.772386 0.000000 33 H 1.777857 1.786241 0.000000 34 O 3.065290 3.146998 2.473137 0.000000 35 H 3.824784 3.776208 4.930140 4.338653 0.000000 36 H 2.273474 2.534732 3.669147 3.907659 1.751873 37 H 3.802209 3.207660 4.880251 5.749535 3.134662 38 H 6.893583 6.027221 7.630692 9.012387 6.629219 39 H 5.154946 4.420003 5.949710 7.458431 5.467173 40 H 5.983703 5.328353 7.004606 8.052314 5.092775 36 37 38 39 40 36 H 0.000000 37 H 2.383513 0.000000 38 H 5.985115 3.627899 0.000000 39 H 4.497721 2.333529 1.785904 0.000000 40 H 4.635997 2.330290 1.786011 1.789161 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.216982 0.414684 1.635667 2 8 0 4.852082 -0.463841 0.593505 3 6 0 3.530198 -0.510557 0.245087 4 6 0 2.509415 0.231205 0.820601 5 6 0 1.193067 0.087408 0.362231 6 6 0 0.925080 -0.794523 -0.677777 7 6 0 1.951923 -1.538415 -1.260097 8 6 0 3.253051 -1.403802 -0.804653 9 8 0 4.256216 -2.120916 -1.368790 10 1 0 5.079416 -1.877086 -0.915565 11 1 0 1.759683 -2.230220 -2.073265 12 1 0 -0.092541 -0.906437 -1.039612 13 6 0 0.083246 0.872060 1.038890 14 7 0 -1.025805 1.225286 0.155920 15 6 0 -2.219196 0.439542 0.204878 16 6 0 -2.754677 -0.132803 -0.951599 17 6 0 -3.895950 -0.919597 -0.871996 18 6 0 -4.532400 -1.163216 0.348183 19 6 0 -3.989471 -0.583425 1.494062 20 6 0 -2.853507 0.217448 1.425915 21 1 0 -2.463086 0.679981 2.328221 22 1 0 -4.466469 -0.749777 2.456677 23 6 0 -5.783050 -2.002138 0.412821 24 1 0 -6.666638 -1.409742 0.150443 25 1 0 -5.732870 -2.841852 -0.286434 26 1 0 -5.940015 -2.404758 1.417093 27 1 0 -4.299986 -1.359491 -1.780575 28 1 0 -2.281316 0.055574 -1.908320 29 6 0 -0.901481 2.224673 -0.796701 30 6 0 0.387436 3.025207 -0.768367 31 1 0 0.460940 3.608739 0.155449 32 1 0 1.269920 2.383220 -0.837025 33 1 0 0.359374 3.707448 -1.616758 34 8 0 -1.782817 2.471726 -1.596338 35 1 0 -0.335050 0.275503 1.853949 36 1 0 0.497742 1.775457 1.499475 37 1 0 2.722256 0.928839 1.625613 38 1 0 6.293516 0.305901 1.765978 39 1 0 4.982172 1.453328 1.374517 40 1 0 4.705744 0.150128 2.568818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5676540 0.1504440 0.1387994 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.2033860026 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000351 0.000016 0.000050 Ang= 0.04 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(RM062X) = -939.278096814 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000001760 -0.000004486 -0.000007569 2 8 0.000019900 0.000006436 0.000021304 3 6 -0.000037757 -0.000017537 -0.000025032 4 6 0.000008075 0.000009759 0.000005073 5 6 0.000021630 0.000004003 0.000000274 6 6 -0.000004017 -0.000002159 -0.000008137 7 6 -0.000001388 -0.000000590 0.000006897 8 6 -0.000013723 0.000003583 0.000030756 9 8 0.000008826 -0.000017957 -0.000006517 10 1 0.000001440 0.000007726 0.000009923 11 1 0.000003076 0.000003592 0.000002498 12 1 0.000000833 -0.000003263 0.000003336 13 6 -0.000020767 -0.000016733 0.000029059 14 7 -0.000023055 0.000052511 -0.000091346 15 6 0.000023504 -0.000013894 0.000072570 16 6 -0.000009546 0.000005341 -0.000023212 17 6 0.000011062 0.000004260 0.000016823 18 6 -0.000013586 0.000012692 -0.000009127 19 6 0.000002312 -0.000008911 -0.000020584 20 6 0.000020718 -0.000012663 -0.000017370 21 1 -0.000009802 0.000012699 -0.000005007 22 1 0.000004256 0.000002117 0.000003557 23 6 0.000005823 0.000000207 0.000001510 24 1 0.000004794 0.000004220 -0.000004112 25 1 0.000004364 0.000000831 -0.000004647 26 1 0.000005988 0.000004112 -0.000006506 27 1 0.000008093 -0.000000796 -0.000003937 28 1 -0.000000502 0.000007688 -0.000004055 29 6 0.000014710 -0.000017427 0.000038523 30 6 0.000005506 0.000001403 -0.000023328 31 1 -0.000015001 -0.000003783 -0.000002630 32 1 -0.000007566 -0.000006432 0.000004534 33 1 -0.000003311 -0.000002556 0.000000585 34 8 0.000002874 -0.000002902 0.000004251 35 1 0.000004886 0.000002341 -0.000005457 36 1 -0.000007693 0.000002063 -0.000000552 37 1 -0.000002086 -0.000007308 0.000001604 38 1 -0.000001401 -0.000002289 0.000007960 39 1 -0.000008404 -0.000004229 0.000002011 40 1 -0.000001305 -0.000001670 0.000006080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091346 RMS 0.000016366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048726 RMS 0.000008411 Search for a local minimum. Step number 17 out of a maximum of 206 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.72D-07 DEPred=-1.25D-07 R= 2.17D+00 Trust test= 2.17D+00 RLast= 1.82D-02 DXMaxT set to 2.84D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00036 0.00121 0.00203 0.01037 0.01294 Eigenvalues --- 0.01327 0.01409 0.01515 0.01554 0.01974 Eigenvalues --- 0.01997 0.02035 0.02064 0.02089 0.02099 Eigenvalues --- 0.02114 0.02122 0.02125 0.02131 0.02132 Eigenvalues --- 0.02141 0.02144 0.02151 0.02160 0.02174 Eigenvalues --- 0.02221 0.02388 0.02781 0.04251 0.05862 Eigenvalues --- 0.06631 0.07119 0.07140 0.07189 0.07433 Eigenvalues --- 0.10181 0.10489 0.10633 0.14056 0.14765 Eigenvalues --- 0.15648 0.15862 0.15983 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16014 0.16026 Eigenvalues --- 0.16034 0.16070 0.16148 0.16300 0.16492 Eigenvalues --- 0.17492 0.21983 0.22393 0.22957 0.23330 Eigenvalues --- 0.23669 0.23934 0.24533 0.24754 0.24874 Eigenvalues --- 0.24962 0.25004 0.25332 0.26240 0.27099 Eigenvalues --- 0.30064 0.31396 0.31625 0.32068 0.34057 Eigenvalues --- 0.34161 0.34177 0.34197 0.34263 0.34312 Eigenvalues --- 0.34367 0.34387 0.34489 0.34692 0.34854 Eigenvalues --- 0.34916 0.34929 0.34947 0.35060 0.35194 Eigenvalues --- 0.35342 0.35458 0.35951 0.37053 0.39121 Eigenvalues --- 0.41206 0.41833 0.42036 0.42762 0.43849 Eigenvalues --- 0.45366 0.45554 0.45759 0.45887 0.46422 Eigenvalues --- 0.46535 0.47042 0.49620 0.49917 0.51689 Eigenvalues --- 0.52540 0.54783 0.58869 0.89224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.38527847D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75795 -0.62837 -0.48013 0.33110 0.01945 Iteration 1 RMS(Cart)= 0.00167157 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66650 0.00001 0.00012 -0.00005 0.00007 2.66656 R2 2.05949 0.00000 -0.00001 0.00000 -0.00001 2.05948 R3 2.07192 0.00000 -0.00003 0.00001 -0.00002 2.07190 R4 2.07192 0.00000 -0.00003 0.00001 -0.00001 2.07191 R5 2.58482 -0.00002 -0.00001 -0.00002 -0.00003 2.58479 R6 2.62082 0.00001 0.00004 0.00000 0.00005 2.62086 R7 2.65683 0.00002 -0.00004 0.00004 0.00000 2.65683 R8 2.64801 0.00001 -0.00003 0.00001 -0.00001 2.64800 R9 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R10 2.62613 0.00000 0.00003 -0.00001 0.00002 2.62615 R11 2.86918 0.00000 -0.00001 0.00000 -0.00002 2.86916 R12 2.63674 0.00001 -0.00003 0.00002 -0.00001 2.63674 R13 2.05190 0.00000 0.00001 0.00000 0.00001 2.05191 R14 2.61745 0.00001 0.00004 -0.00001 0.00003 2.61748 R15 2.04998 0.00000 -0.00001 0.00001 0.00000 2.04997 R16 2.56254 -0.00001 -0.00001 -0.00001 -0.00001 2.56253 R17 1.83462 0.00000 -0.00001 0.00000 -0.00001 1.83461 R18 2.76081 0.00001 0.00005 0.00001 0.00005 2.76086 R19 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R20 2.07015 0.00000 0.00000 0.00001 0.00001 2.07016 R21 2.70169 0.00005 0.00006 0.00005 0.00012 2.70181 R22 2.61965 -0.00003 -0.00005 -0.00001 -0.00006 2.61959 R23 2.64005 -0.00001 0.00000 0.00000 0.00000 2.64005 R24 2.63385 0.00001 -0.00002 0.00000 -0.00002 2.63383 R25 2.62385 0.00001 -0.00001 0.00000 -0.00001 2.62384 R26 2.04830 0.00001 0.00000 0.00000 0.00000 2.04831 R27 2.64106 0.00000 0.00003 0.00002 0.00004 2.64110 R28 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R29 2.63477 0.00001 -0.00002 -0.00001 -0.00002 2.63475 R30 2.84847 0.00001 0.00001 0.00001 0.00002 2.84849 R31 2.62968 0.00000 0.00001 0.00001 0.00002 2.62970 R32 2.05436 0.00000 -0.00001 0.00000 -0.00001 2.05435 R33 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R34 2.07053 0.00000 -0.00001 0.00000 -0.00001 2.07051 R35 2.06715 0.00000 0.00001 0.00001 0.00002 2.06717 R36 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R37 2.86776 0.00001 0.00000 0.00002 0.00002 2.86777 R38 2.29678 0.00000 0.00001 0.00000 0.00001 2.29679 R39 2.06953 0.00000 -0.00002 0.00001 -0.00002 2.06951 R40 2.06633 0.00001 0.00005 -0.00001 0.00004 2.06637 R41 2.05799 0.00000 -0.00001 0.00000 -0.00001 2.05798 A1 1.85627 0.00000 -0.00006 0.00001 -0.00004 1.85623 A2 1.93746 0.00001 -0.00005 0.00006 0.00001 1.93747 A3 1.93669 0.00000 -0.00006 0.00003 -0.00003 1.93666 A4 1.91196 0.00000 0.00003 -0.00004 -0.00001 1.91196 A5 1.91213 0.00000 0.00006 -0.00003 0.00003 1.91215 A6 1.90862 0.00000 0.00008 -0.00004 0.00005 1.90867 A7 2.04802 0.00001 -0.00002 0.00007 0.00006 2.04807 A8 2.19856 0.00001 0.00000 0.00004 0.00004 2.19860 A9 1.98493 0.00000 0.00002 -0.00001 0.00000 1.98493 A10 2.09966 -0.00001 -0.00002 -0.00002 -0.00004 2.09962 A11 2.09532 0.00001 0.00001 0.00004 0.00004 2.09536 A12 2.10226 -0.00001 -0.00003 0.00001 -0.00002 2.10224 A13 2.08561 -0.00001 0.00002 -0.00005 -0.00003 2.08558 A14 2.08412 -0.00001 0.00000 -0.00002 -0.00003 2.08410 A15 2.08042 -0.00002 0.00003 -0.00004 0.00000 2.08042 A16 2.11828 0.00003 -0.00003 0.00006 0.00003 2.11831 A17 2.10453 0.00000 0.00000 0.00000 0.00001 2.10454 A18 2.08923 0.00000 -0.00003 0.00001 -0.00001 2.08922 A19 2.08942 -0.00001 0.00002 -0.00002 0.00001 2.08942 A20 2.09702 0.00000 -0.00002 0.00002 0.00001 2.09703 A21 2.12048 0.00000 -0.00001 0.00001 0.00000 2.12049 A22 2.06568 0.00000 0.00003 -0.00003 -0.00001 2.06567 A23 2.08568 0.00000 0.00002 -0.00001 0.00001 2.08569 A24 2.09529 0.00000 0.00001 -0.00002 0.00000 2.09529 A25 2.10220 0.00000 -0.00004 0.00003 -0.00001 2.10219 A26 1.87575 0.00001 0.00000 0.00004 0.00003 1.87578 A27 1.99379 0.00002 0.00001 0.00010 0.00012 1.99390 A28 1.90704 0.00000 0.00000 0.00006 0.00006 1.90710 A29 1.91451 -0.00002 -0.00002 -0.00007 -0.00009 1.91442 A30 1.86718 -0.00001 -0.00006 -0.00002 -0.00007 1.86711 A31 1.91979 -0.00001 0.00002 -0.00005 -0.00003 1.91976 A32 1.85596 0.00000 0.00004 -0.00004 0.00000 1.85596 A33 2.07155 0.00001 -0.00008 0.00002 -0.00006 2.07149 A34 2.11945 0.00001 0.00004 0.00003 0.00007 2.11952 A35 2.08818 -0.00002 -0.00001 -0.00004 -0.00005 2.08813 A36 2.11386 0.00000 0.00005 0.00001 0.00006 2.11391 A37 2.09147 -0.00002 -0.00010 -0.00003 -0.00013 2.09134 A38 2.07771 0.00002 0.00005 0.00002 0.00008 2.07779 A39 2.09410 -0.00001 -0.00002 -0.00002 -0.00004 2.09406 A40 2.08526 0.00000 -0.00002 0.00001 -0.00001 2.08525 A41 2.10371 0.00001 0.00004 0.00001 0.00005 2.10376 A42 2.12133 -0.00001 -0.00003 -0.00001 -0.00004 2.12129 A43 2.07919 0.00001 0.00003 0.00003 0.00006 2.07924 A44 2.08266 0.00000 0.00000 -0.00002 -0.00002 2.08264 A45 2.05749 0.00001 0.00004 0.00002 0.00007 2.05756 A46 2.10865 -0.00001 -0.00007 -0.00003 -0.00010 2.10855 A47 2.11681 -0.00001 0.00003 0.00001 0.00003 2.11684 A48 2.11409 -0.00001 -0.00002 -0.00002 -0.00004 2.11404 A49 2.08660 0.00000 -0.00002 -0.00001 -0.00003 2.08658 A50 2.08244 0.00001 0.00004 0.00003 0.00007 2.08251 A51 2.10148 -0.00001 -0.00002 -0.00001 -0.00003 2.10145 A52 2.08997 -0.00001 -0.00007 -0.00003 -0.00010 2.08988 A53 2.09170 0.00002 0.00009 0.00003 0.00012 2.09182 A54 1.93684 0.00000 0.00002 0.00000 0.00001 1.93685 A55 1.94095 0.00000 0.00004 0.00002 0.00006 1.94102 A56 1.94279 0.00000 -0.00003 -0.00001 -0.00004 1.94275 A57 1.87439 0.00000 -0.00002 0.00000 -0.00001 1.87438 A58 1.87894 0.00000 0.00002 -0.00001 0.00001 1.87896 A59 1.88712 0.00000 -0.00003 0.00000 -0.00004 1.88709 A60 2.03045 -0.00003 -0.00003 -0.00005 -0.00008 2.03037 A61 2.13367 0.00001 0.00003 0.00001 0.00004 2.13371 A62 2.11875 0.00002 0.00001 0.00004 0.00005 2.11880 A63 1.93246 0.00001 0.00027 -0.00005 0.00022 1.93269 A64 1.95474 -0.00001 -0.00025 0.00003 -0.00023 1.95451 A65 1.86925 0.00000 0.00003 -0.00001 0.00002 1.86927 A66 1.88771 -0.00001 -0.00013 0.00003 -0.00010 1.88761 A67 1.90189 0.00000 0.00012 -0.00001 0.00011 1.90201 A68 1.91738 0.00000 -0.00003 0.00001 -0.00002 1.91736 D1 3.13711 0.00000 0.00005 -0.00022 -0.00017 3.13695 D2 -1.06750 0.00000 0.00002 -0.00022 -0.00020 -1.06770 D3 1.05877 0.00000 0.00005 -0.00020 -0.00016 1.05861 D4 0.00325 0.00000 0.00017 -0.00011 0.00006 0.00331 D5 3.13577 0.00000 0.00014 -0.00010 0.00004 3.13581 D6 3.13840 0.00000 -0.00003 0.00002 -0.00001 3.13838 D7 0.00029 0.00000 0.00000 -0.00008 -0.00008 0.00021 D8 0.00643 0.00000 -0.00001 0.00001 0.00000 0.00643 D9 -3.13168 0.00000 0.00002 -0.00009 -0.00007 -3.13174 D10 -3.13361 0.00000 0.00003 0.00000 0.00003 -3.13358 D11 0.00195 0.00000 0.00006 0.00000 0.00005 0.00200 D12 -0.00052 0.00000 0.00000 0.00001 0.00002 -0.00051 D13 3.13503 0.00000 0.00003 0.00001 0.00004 3.13507 D14 -0.00905 0.00000 0.00001 -0.00002 -0.00001 -0.00905 D15 3.10393 0.00000 0.00001 -0.00001 -0.00001 3.10392 D16 3.12909 0.00000 -0.00002 0.00008 0.00006 3.12915 D17 -0.04112 0.00000 -0.00002 0.00008 0.00006 -0.04106 D18 0.00584 0.00000 -0.00001 0.00001 0.00000 0.00583 D19 -3.13692 0.00000 0.00006 -0.00008 -0.00002 -3.13695 D20 -3.10650 0.00000 -0.00001 0.00000 0.00000 -3.10650 D21 0.03393 0.00000 0.00006 -0.00008 -0.00002 0.03390 D22 2.60902 -0.00001 -0.00093 -0.00038 -0.00131 2.60771 D23 -1.58365 0.00000 -0.00099 -0.00029 -0.00128 -1.58493 D24 0.44454 0.00000 -0.00094 -0.00035 -0.00129 0.44324 D25 -0.56177 -0.00001 -0.00093 -0.00038 -0.00131 -0.56308 D26 1.52874 0.00000 -0.00099 -0.00029 -0.00128 1.52746 D27 -2.72625 0.00000 -0.00095 -0.00035 -0.00129 -2.72754 D28 0.00004 0.00000 0.00001 0.00001 0.00002 0.00006 D29 -3.14045 0.00000 -0.00003 0.00006 0.00002 -3.14043 D30 -3.14039 0.00000 -0.00006 0.00010 0.00004 -3.14035 D31 0.00231 0.00000 -0.00010 0.00014 0.00005 0.00236 D32 -0.00272 0.00000 0.00000 -0.00002 -0.00003 -0.00275 D33 -3.13825 0.00000 -0.00003 -0.00002 -0.00005 -3.13830 D34 3.13780 0.00000 0.00003 -0.00007 -0.00003 3.13777 D35 0.00227 0.00000 0.00000 -0.00006 -0.00006 0.00222 D36 -0.00233 -0.00001 0.00007 -0.00030 -0.00023 -0.00256 D37 3.13317 -0.00001 0.00010 -0.00031 -0.00021 3.13296 D38 1.75221 0.00001 0.00023 -0.00004 0.00020 1.75240 D39 -1.29304 0.00001 0.00077 -0.00008 0.00069 -1.29235 D40 -0.36053 -0.00001 0.00026 -0.00016 0.00010 -0.36043 D41 2.87740 0.00000 0.00080 -0.00021 0.00059 2.87799 D42 -2.36933 0.00000 0.00023 -0.00008 0.00015 -2.36918 D43 0.86861 0.00000 0.00077 -0.00013 0.00064 0.86925 D44 -2.20355 0.00000 0.00049 -0.00006 0.00044 -2.20312 D45 0.91945 0.00001 0.00053 0.00003 0.00056 0.92001 D46 0.84346 0.00000 -0.00003 -0.00001 -0.00004 0.84342 D47 -2.31672 0.00000 0.00000 0.00008 0.00008 -2.31664 D48 -0.11198 0.00000 -0.00065 0.00010 -0.00054 -0.11253 D49 3.05584 0.00000 -0.00078 0.00016 -0.00062 3.05522 D50 3.12685 0.00000 -0.00010 0.00005 -0.00004 3.12681 D51 0.01149 0.00000 -0.00023 0.00010 -0.00012 0.01137 D52 3.11322 0.00000 0.00003 0.00003 0.00006 3.11328 D53 -0.04491 0.00000 -0.00001 0.00000 -0.00001 -0.04493 D54 -0.00993 0.00000 0.00000 -0.00006 -0.00005 -0.00998 D55 3.11512 0.00000 -0.00004 -0.00008 -0.00013 3.11499 D56 -3.10277 0.00000 0.00000 -0.00003 -0.00002 -3.10279 D57 0.04830 0.00000 -0.00003 -0.00003 -0.00006 0.04824 D58 0.02062 0.00000 0.00004 0.00006 0.00009 0.02071 D59 -3.11149 0.00000 0.00001 0.00005 0.00006 -3.11144 D60 -0.00338 0.00000 -0.00004 0.00002 -0.00002 -0.00340 D61 -3.13995 0.00000 -0.00005 -0.00001 -0.00007 -3.14002 D62 -3.12825 0.00000 0.00001 0.00004 0.00005 -3.12820 D63 0.01836 0.00000 -0.00001 0.00001 0.00001 0.01837 D64 0.00594 0.00000 0.00004 0.00002 0.00006 0.00600 D65 3.12465 0.00000 0.00012 0.00001 0.00013 3.12478 D66 -3.14068 0.00000 0.00005 0.00005 0.00011 -3.14057 D67 -0.02197 0.00000 0.00013 0.00004 0.00017 -0.02179 D68 0.00488 0.00000 0.00000 -0.00002 -0.00002 0.00485 D69 3.13472 0.00000 -0.00004 0.00000 -0.00004 3.13468 D70 -3.11372 0.00000 -0.00008 -0.00001 -0.00009 -3.11381 D71 0.01612 0.00000 -0.00012 0.00001 -0.00011 0.01602 D72 -1.42131 0.00000 0.00334 0.00141 0.00475 -1.41655 D73 0.66407 0.00000 0.00336 0.00143 0.00479 0.66886 D74 2.76955 0.00000 0.00333 0.00143 0.00476 2.77431 D75 1.69662 0.00000 0.00343 0.00140 0.00482 1.70144 D76 -2.50119 0.00000 0.00344 0.00142 0.00486 -2.49633 D77 -0.39571 0.00000 0.00341 0.00142 0.00483 -0.39088 D78 -0.01832 0.00000 -0.00004 -0.00002 -0.00005 -0.01838 D79 3.11378 0.00000 -0.00001 -0.00001 -0.00002 3.11376 D80 3.13499 0.00000 0.00000 -0.00004 -0.00003 3.13496 D81 -0.01609 0.00000 0.00003 -0.00003 0.00000 -0.01609 D82 -1.14464 0.00001 0.00188 -0.00022 0.00165 -1.14298 D83 0.96389 0.00000 0.00173 -0.00021 0.00152 0.96541 D84 3.06707 0.00000 0.00156 -0.00018 0.00138 3.06845 D85 1.97096 0.00001 0.00201 -0.00028 0.00173 1.97269 D86 -2.20370 0.00000 0.00186 -0.00026 0.00160 -2.20210 D87 -0.10051 0.00000 0.00169 -0.00024 0.00146 -0.09906 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008769 0.001800 NO RMS Displacement 0.001672 0.001200 NO Predicted change in Energy=-6.021389D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040294 -0.243116 -0.007140 2 8 0 0.029799 -0.130078 1.399369 3 6 0 1.239016 -0.029033 2.030636 4 6 0 2.481597 -0.023504 1.414639 5 6 0 3.646408 0.090368 2.185212 6 6 0 3.542392 0.208084 3.566004 7 6 0 2.292627 0.206541 4.186446 8 6 0 1.139642 0.087077 3.428238 9 8 0 -0.078201 0.088714 4.024625 10 1 0 -0.745642 0.003722 3.324759 11 1 0 2.194166 0.298605 5.262838 12 1 0 4.441714 0.300967 4.167340 13 6 0 4.998218 0.044678 1.495470 14 7 0 6.037913 0.826157 2.160906 15 6 0 6.985137 0.145204 2.987477 16 6 0 7.201970 0.537167 4.310774 17 6 0 8.102988 -0.162001 5.102734 18 6 0 8.806927 -1.264440 4.610376 19 6 0 8.583543 -1.642950 3.287212 20 6 0 7.692723 -0.942769 2.479330 21 1 0 7.553788 -1.239826 1.443483 22 1 0 9.121554 -2.492657 2.874469 23 6 0 9.797245 -1.998371 5.477981 24 1 0 10.760615 -1.476942 5.500801 25 1 0 9.440993 -2.072466 6.509588 26 1 0 9.976923 -3.010882 5.106709 27 1 0 8.260012 0.154091 6.131179 28 1 0 6.673930 1.397522 4.705540 29 6 0 6.053263 2.210880 2.098222 30 6 0 5.028363 2.854672 1.182743 31 1 0 5.225861 2.596070 0.137062 32 1 0 4.009151 2.540985 1.424592 33 1 0 5.122381 3.932756 1.304774 34 8 0 6.857864 2.879286 2.717146 35 1 0 5.350139 -0.989747 1.459571 36 1 0 4.892838 0.370635 0.454929 37 1 0 2.560795 -0.103881 0.334222 38 1 0 -1.002028 -0.316186 -0.316906 39 1 0 0.499255 0.639026 -0.468960 40 1 0 0.581377 -1.142405 -0.324345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411083 0.000000 3 C 2.373878 1.367814 0.000000 4 C 2.833663 2.454162 1.386900 0.000000 5 C 4.233400 3.707561 2.415303 1.401261 0.000000 6 C 5.023508 4.140891 2.778331 2.409833 1.389699 7 C 4.781355 3.605760 2.411039 2.787749 2.418916 8 C 3.622073 2.322761 1.405933 2.422324 2.798035 9 O 4.047133 2.636571 2.392681 3.657485 4.154053 10 H 3.432227 2.079985 2.369535 3.750250 4.538301 11 H 5.718855 4.449118 3.386265 3.872339 3.409421 12 H 6.090551 5.226133 3.864153 3.394806 2.146089 13 C 5.188610 4.972421 3.797820 2.518841 1.518295 14 N 6.466468 6.131212 4.876242 3.731785 2.502254 15 C 7.572936 7.139650 5.827848 4.773275 3.434202 16 C 8.398978 7.769269 6.409090 5.566316 4.166493 17 C 9.545912 8.882135 7.521275 6.724676 5.332610 18 C 9.960844 9.414634 8.090400 7.194613 5.860707 19 C 9.262796 8.889279 7.624027 6.585050 5.347345 20 C 8.076615 7.781208 6.533496 5.397633 4.186471 21 H 7.716886 7.605518 6.456555 5.216070 4.193709 22 H 9.789453 9.508823 8.301560 7.233039 6.092973 23 C 11.329853 10.748424 9.434287 8.598230 7.282716 24 H 12.115487 11.566599 10.237155 9.346194 8.003845 25 H 11.583929 10.883832 9.566037 8.865097 7.546873 26 H 11.512975 10.999486 9.731633 8.873315 7.630748 27 H 10.266474 9.497746 8.132796 7.461056 6.071248 28 H 8.300975 7.576860 6.223220 5.515886 4.150493 29 C 6.827184 6.500046 5.310250 4.268085 3.208908 30 C 5.991073 5.825917 4.836717 3.850154 3.249019 31 H 5.913702 6.002030 5.135340 4.003167 3.601129 32 H 5.054988 4.792750 3.827000 2.984983 2.591458 33 H 6.707208 6.515363 5.594924 4.757920 4.209230 34 O 7.978120 7.577287 6.364045 5.410584 4.286545 35 H 5.559060 5.389682 4.260330 3.027239 2.143805 36 H 4.912981 4.979140 3.999125 2.624970 2.150818 37 H 2.547320 2.746118 2.151865 1.086293 2.154635 38 H 1.089830 2.011195 3.258173 3.901225 5.294699 39 H 1.096403 2.074263 2.691010 2.813641 4.153340 40 H 1.096408 2.073701 2.686638 2.808353 4.148738 6 7 8 9 10 6 C 0.000000 7 C 1.395300 0.000000 8 C 2.409737 1.385108 0.000000 9 O 3.651476 2.379264 1.356032 0.000000 10 H 4.299674 3.164604 1.889961 0.970831 0.000000 11 H 2.169136 1.084800 2.126622 2.596320 3.533493 12 H 1.085823 2.151246 3.390531 4.527147 5.263740 13 C 2.536384 3.819394 4.315784 5.671737 6.028259 14 N 2.929836 4.302778 5.113260 6.436158 6.931636 15 C 3.491581 4.843649 5.862376 7.139300 7.739426 16 C 3.749065 4.922034 6.142741 7.299581 8.026290 17 C 4.826752 5.893700 7.166182 8.255728 9.027010 18 C 5.565462 6.691757 7.874726 9.006644 9.721761 19 C 5.377477 6.618524 7.643595 8.863873 9.473470 20 C 4.441911 5.778944 6.701036 7.989941 8.533265 21 H 4.763699 6.107015 6.844062 8.165450 8.600357 22 H 6.236928 7.459303 8.406700 9.624024 10.188044 23 C 6.902701 7.927736 9.138087 10.197677 10.945191 24 H 7.660646 8.733182 9.965179 11.050354 11.803452 25 H 6.975607 7.854298 9.114317 10.072775 10.872959 26 H 7.357901 8.381355 9.513787 10.577520 11.279920 27 H 5.370193 6.276497 7.616432 8.600444 9.434002 28 H 3.538338 4.569870 5.828989 6.911433 7.674587 29 C 3.531295 4.745570 5.515719 6.768269 7.252658 30 C 3.859077 4.849647 5.274844 6.465587 6.786404 31 H 4.504907 5.541770 5.815846 7.037972 7.248484 32 H 3.200928 4.002989 4.274382 5.429572 5.714577 33 H 4.634944 5.495108 5.929634 7.015718 7.345158 34 O 4.341455 5.490336 6.403136 7.589848 8.151771 35 H 3.023211 4.267942 4.771109 6.099955 6.451701 36 H 3.395426 4.551070 4.796608 6.126455 6.337429 37 H 3.391943 3.874004 3.410143 4.540977 4.459531 38 H 6.000301 5.604300 4.333068 4.457163 3.664670 39 H 5.072212 5.007598 3.987844 4.563838 4.042980 40 H 5.072106 5.009518 3.988128 4.567740 4.048525 11 12 13 14 15 11 H 0.000000 12 H 2.500319 0.000000 13 C 4.703217 2.741217 0.000000 14 N 4.967362 2.617146 1.460986 0.000000 15 C 5.306053 2.808084 2.486772 1.429738 0.000000 16 C 5.103081 2.774054 3.609017 2.461804 1.397056 17 C 5.928910 3.807128 4.763892 3.727646 2.412110 18 C 6.826231 4.658526 5.091434 4.247110 2.817769 19 C 6.963970 4.659204 4.348906 3.720926 2.417073 20 C 6.286737 3.868503 3.033709 2.443131 1.393764 21 H 6.758682 4.413439 2.860697 2.660988 2.150719 22 H 7.841184 5.601496 5.034045 4.586125 3.396375 23 C 7.945389 5.973813 6.562401 5.754435 4.324983 24 H 8.751757 6.698327 7.180754 6.226001 4.816887 25 H 7.726116 6.009334 7.025804 6.236506 4.832655 26 H 8.458628 6.518382 6.867678 6.238303 4.837646 27 H 6.129387 4.296234 5.669309 4.599181 3.392380 28 H 4.646126 2.544578 3.865585 2.684425 2.148694 29 C 5.344550 3.244395 2.483719 1.386225 2.434374 30 C 5.586889 3.971572 2.827503 2.467968 3.798321 31 H 6.383032 4.703778 2.899430 2.808552 4.150501 32 H 4.801518 3.567556 2.686043 2.756569 4.127817 33 H 6.119458 4.674129 3.894732 3.349943 4.543886 34 O 5.906822 3.819498 3.603579 2.279706 2.750360 35 H 5.107333 3.134197 1.093239 2.064561 2.509149 36 H 5.513983 3.740369 1.095481 2.104532 3.292770 37 H 4.958596 4.288888 2.703997 4.036347 5.164941 38 H 6.459657 7.079808 6.278366 7.550184 8.656017 39 H 5.986829 6.095290 4.944988 6.134163 7.365968 40 H 5.991178 6.095963 4.922335 6.310745 7.323541 16 17 18 19 20 16 C 0.000000 17 C 1.388477 0.000000 18 C 2.431345 1.397612 0.000000 19 C 2.776569 2.391707 1.394250 0.000000 20 C 2.405252 2.767700 2.426166 1.391578 0.000000 21 H 3.391583 3.854016 3.405903 2.149940 1.086519 22 H 3.863627 3.381509 2.149623 1.087113 2.144725 23 C 3.811401 2.526573 1.507356 2.529598 3.812508 24 H 4.258727 2.991741 2.157524 3.109209 4.338963 25 H 4.081445 2.723853 2.159155 3.362054 4.536038 26 H 4.574116 3.409952 2.159930 2.668954 4.049418 27 H 2.140111 1.087322 2.150393 3.379671 3.854986 28 H 1.083917 2.152226 3.412444 3.860407 3.386873 29 C 3.002703 4.342698 5.096217 4.761094 3.574713 30 C 4.458696 5.824084 6.556928 6.107102 4.816691 31 H 5.056082 6.367316 6.909278 6.258336 4.908666 32 H 4.747571 6.131424 6.902836 6.473001 5.178583 33 H 4.989063 6.330525 7.177307 6.855524 5.635334 34 O 2.853695 4.060885 4.955162 4.873762 3.919394 35 H 3.726943 4.640687 4.685340 3.771187 2.555350 36 H 4.497484 5.673698 5.938123 5.069286 3.696293 37 H 6.145276 7.311497 7.658105 6.882033 5.625114 38 H 9.457760 10.597056 11.017845 10.326333 9.154793 39 H 8.233021 9.460559 9.921707 9.201737 7.933503 40 H 8.254547 9.326790 9.593021 8.793666 7.646679 21 22 23 24 25 21 H 0.000000 22 H 2.464791 0.000000 23 C 4.678212 2.734804 0.000000 24 H 5.177045 3.258193 1.095669 0.000000 25 H 5.469940 3.673240 1.093900 1.764568 0.000000 26 H 4.735763 2.446040 1.093300 1.767047 1.770851 27 H 4.941280 4.284121 2.724490 3.051338 2.548620 28 H 4.286113 4.947441 4.678017 5.059247 4.790829 29 C 3.819375 5.669235 6.569472 6.880170 7.020250 30 C 4.817745 6.943348 8.046324 8.382555 8.492542 31 H 4.673337 6.968857 8.398325 8.717376 8.953863 32 H 5.182600 7.319588 8.398676 8.851073 8.754772 33 H 5.717219 7.729377 8.628342 8.869113 9.044512 34 O 4.367334 5.831536 6.328800 6.477416 6.750927 35 H 2.217852 4.299331 6.077968 6.770684 6.588629 36 H 3.263660 5.651076 7.409214 7.956455 7.956969 37 H 5.239352 7.429850 9.078192 9.788560 9.452386 38 H 8.783739 10.835535 12.370722 13.173946 12.599295 39 H 7.546785 9.763709 11.347890 12.058644 11.662205 40 H 7.193693 9.219014 10.923914 11.732909 11.227665 26 27 28 29 30 26 H 0.000000 27 H 3.743578 0.000000 28 H 5.523108 2.468648 0.000000 29 C 7.191168 5.036354 2.800872 0.000000 30 C 8.619193 6.497977 4.152262 1.517561 0.000000 31 H 8.871747 7.148341 4.940083 2.163127 1.095139 32 H 8.944022 6.776359 4.378719 2.177417 1.093474 33 H 9.286302 6.886017 4.516628 2.112099 1.089035 34 O 7.080439 4.587845 2.486597 1.215408 2.387901 35 H 6.228462 5.621356 4.241201 3.338603 3.867781 36 H 7.676043 6.603375 4.721703 2.726444 2.592011 37 H 9.285809 8.133409 6.187125 4.546114 3.944860 38 H 12.538515 11.295324 9.331779 7.873756 6.976310 39 H 11.586032 10.199331 8.091810 6.317291 5.305661 40 H 11.011987 10.115144 8.298806 6.859657 6.166330 31 32 33 34 35 31 H 0.000000 32 H 1.772330 0.000000 33 H 1.777918 1.786243 0.000000 34 O 3.066021 3.146476 2.473155 0.000000 35 H 3.823945 3.776975 4.930200 4.338680 0.000000 36 H 2.272554 2.536054 3.669282 3.907977 1.751876 37 H 3.798840 3.206550 4.878334 5.748254 3.135540 38 H 6.890132 6.025625 7.628351 9.010795 6.630202 39 H 5.151513 4.418411 5.947107 7.456672 5.468383 40 H 5.979993 5.326892 7.002286 8.051023 5.093796 36 37 38 39 40 36 H 0.000000 37 H 2.382890 0.000000 38 H 5.984722 3.628050 0.000000 39 H 4.497686 2.333872 1.785889 0.000000 40 H 4.635220 2.330309 1.786019 1.789177 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.217341 0.417307 1.634166 2 8 0 4.852336 -0.462572 0.593138 3 6 0 3.530353 -0.510261 0.245286 4 6 0 2.509426 0.231755 0.820277 5 6 0 1.192969 0.086873 0.362582 6 6 0 0.924985 -0.796416 -0.676288 7 6 0 1.951928 -1.540557 -1.258100 8 6 0 3.253179 -1.404871 -0.803282 9 8 0 4.256415 -2.122274 -1.366907 10 1 0 5.079724 -1.877451 -0.914428 11 1 0 1.759689 -2.233392 -2.070391 12 1 0 -0.092731 -0.909203 -1.037599 13 6 0 0.083092 0.871867 1.038731 14 7 0 -1.025736 1.225170 0.155466 15 6 0 -2.219400 0.439737 0.204567 16 6 0 -2.754685 -0.133324 -0.951650 17 6 0 -3.896231 -0.919682 -0.871766 18 6 0 -4.533083 -1.162132 0.348463 19 6 0 -3.990371 -0.581598 1.494053 20 6 0 -2.854143 0.218894 1.425594 21 1 0 -2.463766 0.682116 2.327566 22 1 0 -4.467762 -0.747059 2.456620 23 6 0 -5.783936 -2.000751 0.413316 24 1 0 -6.666731 -1.409627 0.145483 25 1 0 -5.731710 -2.843816 -0.281762 26 1 0 -5.943888 -2.398590 1.419022 27 1 0 -4.300223 -1.360135 -1.780095 28 1 0 -2.280981 0.054231 -1.908365 29 6 0 -0.900862 2.223775 -0.797853 30 6 0 0.388249 3.024014 -0.769560 31 1 0 0.462507 3.606997 0.154533 32 1 0 1.270435 2.381658 -0.838922 33 1 0 0.360105 3.706637 -1.617635 34 8 0 -1.781798 2.470365 -1.598079 35 1 0 -0.335571 0.275630 1.853835 36 1 0 0.497695 1.775285 1.499187 37 1 0 2.722249 0.930395 1.624416 38 1 0 6.293942 0.308940 1.764224 39 1 0 4.982196 1.455576 1.371861 40 1 0 4.706470 0.153684 2.567774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5678493 0.1504300 0.1387851 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.1963562682 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000394 0.000024 0.000037 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -939.278096959 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000000532 -0.000003019 0.000024843 2 8 0.000009491 0.000002792 -0.000003775 3 6 -0.000010456 -0.000014580 -0.000019789 4 6 -0.000010763 0.000004500 0.000004386 5 6 0.000014931 0.000002443 0.000005325 6 6 0.000001583 -0.000001405 -0.000008482 7 6 -0.000001490 -0.000000087 0.000001747 8 6 -0.000006177 0.000004084 0.000026712 9 8 0.000005718 -0.000013031 0.000004199 10 1 0.000002011 0.000004874 0.000004573 11 1 0.000000854 0.000001681 0.000003299 12 1 0.000003497 -0.000000336 0.000002775 13 6 -0.000011236 -0.000007038 0.000013431 14 7 -0.000014236 0.000013762 -0.000039529 15 6 0.000007821 -0.000001194 0.000032856 16 6 -0.000007488 0.000005765 -0.000014138 17 6 0.000007195 0.000000684 0.000003726 18 6 -0.000003593 0.000007507 -0.000001854 19 6 0.000001763 -0.000002081 -0.000013280 20 6 0.000010000 -0.000007496 -0.000008588 21 1 -0.000003100 0.000005950 -0.000003138 22 1 0.000002654 0.000001725 -0.000000755 23 6 0.000002709 0.000001900 -0.000002116 24 1 0.000005161 0.000003652 -0.000005686 25 1 0.000004848 0.000002514 -0.000004328 26 1 0.000005004 0.000003165 -0.000005477 27 1 0.000005069 0.000000920 -0.000003327 28 1 0.000000920 0.000003483 -0.000002397 29 6 -0.000000113 -0.000002652 0.000017892 30 6 -0.000006145 -0.000001425 -0.000010926 31 1 -0.000005240 -0.000000274 -0.000001190 32 1 -0.000002482 -0.000002476 0.000002506 33 1 -0.000003286 0.000000109 -0.000000346 34 8 0.000005611 -0.000002174 -0.000000579 35 1 0.000001887 0.000001263 -0.000003741 36 1 -0.000005493 -0.000001113 -0.000000513 37 1 -0.000002672 -0.000003069 -0.000002002 38 1 -0.000002951 -0.000004320 0.000004759 39 1 -0.000001867 -0.000001616 0.000001500 40 1 -0.000000473 -0.000003385 0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039529 RMS 0.000008347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018174 RMS 0.000004439 Search for a local minimum. Step number 18 out of a maximum of 206 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.45D-07 DEPred=-6.02D-08 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.29D-02 DXMaxT set to 2.84D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00125 0.00196 0.01004 0.01161 Eigenvalues --- 0.01329 0.01393 0.01513 0.01554 0.01970 Eigenvalues --- 0.01998 0.02021 0.02060 0.02082 0.02099 Eigenvalues --- 0.02114 0.02121 0.02124 0.02129 0.02133 Eigenvalues --- 0.02137 0.02144 0.02152 0.02160 0.02176 Eigenvalues --- 0.02217 0.02342 0.02825 0.04278 0.05845 Eigenvalues --- 0.06650 0.07108 0.07122 0.07188 0.07392 Eigenvalues --- 0.10187 0.10488 0.10633 0.13968 0.14741 Eigenvalues --- 0.15650 0.15779 0.15981 0.15997 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16015 0.16021 Eigenvalues --- 0.16035 0.16075 0.16100 0.16228 0.16552 Eigenvalues --- 0.17553 0.21995 0.22392 0.22957 0.23204 Eigenvalues --- 0.23364 0.23859 0.24538 0.24754 0.24833 Eigenvalues --- 0.24927 0.24983 0.25085 0.25876 0.26834 Eigenvalues --- 0.30185 0.31547 0.31670 0.32072 0.34034 Eigenvalues --- 0.34166 0.34190 0.34231 0.34291 0.34317 Eigenvalues --- 0.34367 0.34387 0.34509 0.34652 0.34852 Eigenvalues --- 0.34910 0.34929 0.34946 0.35065 0.35194 Eigenvalues --- 0.35363 0.35460 0.36006 0.37036 0.39388 Eigenvalues --- 0.40982 0.41659 0.41885 0.42880 0.43555 Eigenvalues --- 0.45390 0.45536 0.45746 0.45842 0.46481 Eigenvalues --- 0.46522 0.47351 0.49435 0.49799 0.51509 Eigenvalues --- 0.52339 0.53894 0.56611 0.89270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.97702367D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25978 -0.00706 -0.66388 0.38121 0.02995 Iteration 1 RMS(Cart)= 0.00054555 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66656 -0.00001 0.00002 -0.00004 -0.00001 2.66655 R2 2.05948 0.00000 0.00000 0.00001 0.00000 2.05948 R3 2.07190 0.00000 -0.00001 0.00001 0.00001 2.07191 R4 2.07191 0.00000 -0.00001 0.00001 0.00000 2.07191 R5 2.58479 -0.00002 -0.00003 -0.00001 -0.00004 2.58475 R6 2.62086 -0.00001 0.00001 -0.00002 -0.00001 2.62085 R7 2.65683 0.00002 0.00001 0.00002 0.00003 2.65686 R8 2.64800 0.00000 -0.00001 0.00001 0.00001 2.64801 R9 2.05280 0.00000 0.00000 0.00001 0.00001 2.05281 R10 2.62615 0.00000 0.00000 -0.00001 -0.00001 2.62614 R11 2.86916 -0.00001 -0.00003 -0.00001 -0.00003 2.86913 R12 2.63674 0.00001 0.00000 0.00001 0.00001 2.63675 R13 2.05191 0.00000 0.00001 0.00000 0.00001 2.05192 R14 2.61748 0.00000 0.00001 -0.00001 0.00000 2.61748 R15 2.04997 0.00000 0.00000 0.00000 0.00000 2.04998 R16 2.56253 -0.00001 -0.00001 0.00000 -0.00002 2.56251 R17 1.83461 0.00000 0.00000 0.00000 0.00000 1.83460 R18 2.76086 0.00000 0.00001 -0.00001 0.00000 2.76087 R19 2.06592 0.00000 0.00000 0.00001 0.00000 2.06592 R20 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 R21 2.70181 0.00002 0.00007 0.00000 0.00007 2.70188 R22 2.61959 -0.00001 -0.00005 0.00002 -0.00003 2.61956 R23 2.64005 -0.00001 -0.00002 0.00000 -0.00002 2.64003 R24 2.63383 0.00001 0.00001 0.00000 0.00001 2.63384 R25 2.62384 0.00001 0.00001 0.00000 0.00001 2.62385 R26 2.04831 0.00000 0.00001 0.00000 0.00000 2.04831 R27 2.64110 0.00000 0.00001 0.00000 0.00001 2.64111 R28 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R29 2.63475 0.00001 0.00000 0.00000 0.00001 2.63476 R30 2.84849 0.00000 0.00001 0.00000 0.00001 2.84850 R31 2.62970 0.00000 0.00000 0.00000 0.00000 2.62970 R32 2.05435 0.00000 0.00000 0.00000 0.00000 2.05434 R33 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R34 2.07051 0.00000 0.00000 0.00000 0.00000 2.07052 R35 2.06717 0.00000 0.00000 0.00000 0.00000 2.06718 R36 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R37 2.86777 0.00001 0.00001 0.00001 0.00002 2.86780 R38 2.29679 0.00000 0.00000 0.00000 0.00000 2.29679 R39 2.06951 0.00000 -0.00001 0.00000 -0.00001 2.06951 R40 2.06637 0.00000 0.00002 -0.00001 0.00001 2.06638 R41 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 A1 1.85623 0.00000 -0.00002 0.00003 0.00001 1.85623 A2 1.93747 0.00000 -0.00001 0.00002 0.00001 1.93747 A3 1.93666 0.00000 -0.00001 0.00001 0.00000 1.93666 A4 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A5 1.91215 0.00000 0.00002 -0.00002 0.00000 1.91215 A6 1.90867 0.00000 0.00002 -0.00003 -0.00001 1.90866 A7 2.04807 -0.00002 -0.00001 -0.00003 -0.00004 2.04803 A8 2.19860 -0.00001 0.00000 -0.00003 -0.00003 2.19857 A9 1.98493 0.00001 0.00002 0.00002 0.00004 1.98497 A10 2.09962 0.00000 -0.00001 0.00000 -0.00001 2.09961 A11 2.09536 0.00000 0.00002 0.00000 0.00002 2.09538 A12 2.10224 0.00000 -0.00002 0.00000 -0.00002 2.10222 A13 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A14 2.08410 0.00000 -0.00001 0.00000 -0.00001 2.08409 A15 2.08042 -0.00001 -0.00001 -0.00002 -0.00003 2.08038 A16 2.11831 0.00001 0.00003 0.00002 0.00004 2.11835 A17 2.10454 0.00000 0.00001 0.00000 0.00000 2.10455 A18 2.08922 0.00000 -0.00001 0.00001 0.00000 2.08922 A19 2.08942 0.00000 0.00000 0.00000 -0.00001 2.08942 A20 2.09703 0.00000 0.00000 0.00001 0.00001 2.09703 A21 2.12049 0.00000 0.00000 0.00001 0.00000 2.12049 A22 2.06567 0.00000 0.00000 -0.00001 -0.00001 2.06566 A23 2.08569 0.00000 0.00000 -0.00001 -0.00001 2.08568 A24 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A25 2.10219 0.00000 0.00000 0.00001 0.00001 2.10220 A26 1.87578 0.00000 0.00001 -0.00003 -0.00001 1.87576 A27 1.99390 0.00000 0.00002 0.00001 0.00003 1.99393 A28 1.90710 0.00001 0.00004 0.00002 0.00007 1.90717 A29 1.91442 0.00000 -0.00004 -0.00001 -0.00005 1.91437 A30 1.86711 0.00000 -0.00003 0.00001 -0.00002 1.86709 A31 1.91976 0.00000 0.00000 -0.00001 -0.00001 1.91976 A32 1.85596 0.00000 0.00001 -0.00002 -0.00001 1.85595 A33 2.07149 0.00001 -0.00002 -0.00002 -0.00004 2.07145 A34 2.11952 0.00001 0.00004 0.00002 0.00006 2.11959 A35 2.08813 -0.00001 -0.00005 -0.00001 -0.00006 2.08807 A36 2.11391 0.00000 0.00001 0.00002 0.00003 2.11394 A37 2.09134 -0.00001 -0.00006 -0.00002 -0.00008 2.09126 A38 2.07779 0.00001 0.00005 0.00001 0.00005 2.07784 A39 2.09406 0.00000 -0.00002 -0.00001 -0.00003 2.09403 A40 2.08525 0.00000 -0.00001 0.00001 0.00001 2.08526 A41 2.10376 0.00000 0.00003 -0.00001 0.00002 2.10378 A42 2.12129 0.00000 -0.00002 0.00000 -0.00002 2.12128 A43 2.07924 0.00000 0.00003 0.00000 0.00003 2.07928 A44 2.08264 0.00000 -0.00001 0.00000 -0.00002 2.08262 A45 2.05756 0.00001 0.00004 0.00000 0.00004 2.05760 A46 2.10855 0.00000 -0.00003 -0.00001 -0.00003 2.10851 A47 2.11684 0.00000 -0.00001 0.00000 -0.00001 2.11684 A48 2.11404 0.00000 -0.00003 0.00000 -0.00003 2.11402 A49 2.08658 0.00000 -0.00002 0.00000 -0.00002 2.08656 A50 2.08251 0.00001 0.00005 0.00000 0.00005 2.08255 A51 2.10145 0.00000 -0.00002 0.00000 -0.00002 2.10143 A52 2.08988 0.00000 -0.00006 0.00000 -0.00006 2.08982 A53 2.09182 0.00001 0.00007 0.00000 0.00008 2.09190 A54 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A55 1.94102 0.00000 0.00002 0.00001 0.00003 1.94105 A56 1.94275 0.00000 -0.00001 -0.00001 -0.00002 1.94273 A57 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A58 1.87896 0.00000 0.00000 -0.00001 -0.00001 1.87895 A59 1.88709 0.00000 -0.00001 0.00000 -0.00001 1.88708 A60 2.03037 -0.00001 -0.00004 0.00001 -0.00003 2.03034 A61 2.13371 0.00000 0.00000 0.00000 0.00000 2.13370 A62 2.11880 0.00001 0.00004 -0.00001 0.00004 2.11884 A63 1.93269 0.00000 0.00010 -0.00003 0.00007 1.93276 A64 1.95451 0.00000 -0.00010 0.00001 -0.00009 1.95442 A65 1.86927 0.00000 0.00001 0.00000 0.00001 1.86928 A66 1.88761 0.00000 -0.00005 0.00003 -0.00002 1.88759 A67 1.90201 0.00000 0.00005 -0.00001 0.00004 1.90204 A68 1.91736 0.00000 0.00000 0.00000 -0.00001 1.91736 D1 3.13695 0.00000 -0.00010 0.00002 -0.00008 3.13686 D2 -1.06770 0.00000 -0.00012 0.00005 -0.00007 -1.06777 D3 1.05861 0.00000 -0.00010 0.00002 -0.00008 1.05853 D4 0.00331 0.00000 0.00007 0.00012 0.00019 0.00350 D5 3.13581 0.00000 0.00006 0.00002 0.00008 3.13589 D6 3.13838 0.00000 0.00001 -0.00006 -0.00005 3.13833 D7 0.00021 0.00000 -0.00006 -0.00002 -0.00007 0.00014 D8 0.00643 0.00000 0.00002 0.00005 0.00007 0.00650 D9 -3.13174 0.00000 -0.00005 0.00009 0.00004 -3.13170 D10 -3.13358 0.00000 0.00002 0.00005 0.00007 -3.13351 D11 0.00200 0.00000 0.00002 0.00011 0.00012 0.00212 D12 -0.00051 0.00000 0.00001 -0.00004 -0.00003 -0.00054 D13 3.13507 0.00000 0.00001 0.00001 0.00002 3.13509 D14 -0.00905 0.00000 -0.00003 -0.00002 -0.00005 -0.00910 D15 3.10392 0.00000 0.00000 0.00003 0.00003 3.10395 D16 3.12915 0.00000 0.00004 -0.00006 -0.00003 3.12913 D17 -0.04106 0.00000 0.00006 0.00000 0.00005 -0.04100 D18 0.00583 0.00000 0.00001 -0.00001 0.00000 0.00583 D19 -3.13695 0.00000 -0.00001 0.00003 0.00003 -3.13692 D20 -3.10650 0.00000 -0.00001 -0.00007 -0.00008 -3.10658 D21 0.03390 0.00000 -0.00003 -0.00002 -0.00005 0.03385 D22 2.60771 0.00000 -0.00048 0.00013 -0.00035 2.60736 D23 -1.58493 0.00000 -0.00047 0.00016 -0.00031 -1.58525 D24 0.44324 0.00000 -0.00046 0.00014 -0.00032 0.44292 D25 -0.56308 0.00000 -0.00046 0.00019 -0.00027 -0.56335 D26 1.52746 0.00000 -0.00045 0.00022 -0.00023 1.52723 D27 -2.72754 0.00000 -0.00044 0.00020 -0.00024 -2.72778 D28 0.00006 0.00000 0.00002 0.00002 0.00003 0.00009 D29 -3.14043 0.00000 0.00002 0.00003 0.00006 -3.14037 D30 -3.14035 0.00000 0.00003 -0.00003 0.00001 -3.14034 D31 0.00236 0.00000 0.00004 -0.00001 0.00003 0.00239 D32 -0.00275 0.00000 -0.00003 0.00001 -0.00002 -0.00276 D33 -3.13830 0.00000 -0.00003 -0.00004 -0.00007 -3.13837 D34 3.13777 0.00000 -0.00003 -0.00001 -0.00004 3.13773 D35 0.00222 0.00000 -0.00003 -0.00006 -0.00009 0.00213 D36 -0.00256 -0.00001 -0.00019 -0.00024 -0.00043 -0.00300 D37 3.13296 -0.00001 -0.00019 -0.00019 -0.00038 3.13258 D38 1.75240 0.00000 -0.00006 0.00002 -0.00004 1.75236 D39 -1.29235 0.00001 0.00033 0.00008 0.00041 -1.29195 D40 -0.36043 0.00000 -0.00011 -0.00002 -0.00013 -0.36057 D41 2.87799 0.00000 0.00028 0.00004 0.00032 2.87832 D42 -2.36918 0.00000 -0.00010 0.00000 -0.00010 -2.36928 D43 0.86925 0.00000 0.00029 0.00006 0.00035 0.86960 D44 -2.20312 0.00000 0.00036 0.00009 0.00045 -2.20267 D45 0.92001 0.00001 0.00046 0.00007 0.00053 0.92054 D46 0.84342 0.00000 -0.00002 0.00003 0.00001 0.84343 D47 -2.31664 0.00000 0.00008 0.00002 0.00009 -2.31655 D48 -0.11253 0.00000 -0.00033 -0.00002 -0.00034 -0.11287 D49 3.05522 0.00000 -0.00032 0.00002 -0.00030 3.05493 D50 3.12681 0.00000 0.00007 0.00004 0.00011 3.12692 D51 0.01137 0.00000 0.00007 0.00008 0.00016 0.01153 D52 3.11328 0.00000 0.00004 0.00000 0.00004 3.11332 D53 -0.04493 0.00000 0.00000 0.00000 0.00000 -0.04493 D54 -0.00998 0.00000 -0.00005 0.00001 -0.00004 -0.01002 D55 3.11499 0.00000 -0.00010 0.00002 -0.00008 3.11491 D56 -3.10279 0.00000 -0.00003 0.00000 -0.00003 -3.10282 D57 0.04824 0.00000 -0.00004 0.00002 -0.00002 0.04822 D58 0.02071 0.00000 0.00006 -0.00001 0.00005 0.02076 D59 -3.11144 0.00000 0.00005 0.00000 0.00006 -3.11138 D60 -0.00340 0.00000 0.00001 -0.00001 0.00000 -0.00340 D61 -3.14002 0.00000 -0.00003 0.00000 -0.00003 -3.14005 D62 -3.12820 0.00000 0.00005 -0.00001 0.00004 -3.12816 D63 0.01837 0.00000 0.00001 0.00000 0.00001 0.01838 D64 0.00600 0.00000 0.00003 0.00000 0.00003 0.00603 D65 3.12478 0.00000 0.00002 0.00001 0.00002 3.12480 D66 -3.14057 0.00000 0.00006 -0.00001 0.00006 -3.14052 D67 -0.02179 0.00000 0.00005 0.00000 0.00005 -0.02174 D68 0.00485 0.00000 -0.00002 0.00000 -0.00002 0.00484 D69 3.13468 0.00000 -0.00002 0.00000 -0.00003 3.13465 D70 -3.11381 0.00000 -0.00001 -0.00001 -0.00001 -3.11382 D71 0.01602 0.00000 -0.00002 -0.00001 -0.00002 0.01599 D72 -1.41655 0.00000 0.00086 0.00059 0.00145 -1.41510 D73 0.66886 0.00000 0.00087 0.00060 0.00147 0.67032 D74 2.77431 0.00000 0.00086 0.00061 0.00147 2.77578 D75 1.70144 0.00000 0.00085 0.00060 0.00144 1.70289 D76 -2.49633 0.00000 0.00086 0.00061 0.00147 -2.49487 D77 -0.39088 0.00000 0.00085 0.00061 0.00147 -0.38942 D78 -0.01838 0.00000 -0.00003 0.00001 -0.00002 -0.01840 D79 3.11376 0.00000 -0.00002 -0.00001 -0.00003 3.11374 D80 3.13496 0.00000 -0.00002 0.00001 -0.00001 3.13494 D81 -0.01609 0.00000 -0.00001 -0.00001 -0.00002 -0.01611 D82 -1.14298 0.00000 0.00069 -0.00010 0.00059 -1.14240 D83 0.96541 0.00000 0.00063 -0.00008 0.00055 0.96596 D84 3.06845 0.00000 0.00057 -0.00008 0.00049 3.06894 D85 1.97269 0.00000 0.00068 -0.00015 0.00054 1.97323 D86 -2.20210 0.00000 0.00062 -0.00012 0.00050 -2.20160 D87 -0.09906 0.00000 0.00056 -0.00012 0.00045 -0.09861 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002841 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.557459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040394 -0.242712 -0.007124 2 8 0 0.029795 -0.129599 1.399371 3 6 0 1.238985 -0.028858 2.030692 4 6 0 2.481573 -0.023499 1.414717 5 6 0 3.646410 0.090124 2.185295 6 6 0 3.542403 0.207828 3.566084 7 6 0 2.292628 0.206517 4.186518 8 6 0 1.139620 0.087259 3.428312 9 8 0 -0.078218 0.089043 4.024690 10 1 0 -0.745670 0.004536 3.324780 11 1 0 2.194172 0.298628 5.262908 12 1 0 4.441739 0.300545 4.167434 13 6 0 4.998171 0.044281 1.495507 14 7 0 6.037926 0.825899 2.160690 15 6 0 6.985166 0.145064 2.987406 16 6 0 7.201722 0.536964 4.310756 17 6 0 8.102795 -0.162096 5.102757 18 6 0 8.807023 -1.264336 4.610349 19 6 0 8.583932 -1.642761 3.287109 20 6 0 7.693070 -0.942675 2.479191 21 1 0 7.554306 -1.239555 1.443270 22 1 0 9.122215 -2.492299 2.874379 23 6 0 9.797366 -1.998151 5.478033 24 1 0 10.760173 -1.475742 5.502233 25 1 0 9.440322 -2.073742 6.509260 26 1 0 9.978426 -3.010072 5.105821 27 1 0 8.259665 0.153911 6.131252 28 1 0 6.673465 1.397192 4.705512 29 6 0 6.053095 2.210616 2.098132 30 6 0 5.028135 2.854313 1.182634 31 1 0 5.225317 2.595372 0.136980 32 1 0 4.008941 2.540814 1.424832 33 1 0 5.122310 3.932418 1.304356 34 8 0 6.857605 2.879069 2.717128 35 1 0 5.350133 -0.990136 1.459753 36 1 0 4.892688 0.370044 0.454913 37 1 0 2.560758 -0.103842 0.334292 38 1 0 -1.001914 -0.315597 -0.316985 39 1 0 0.499575 0.639313 -0.468956 40 1 0 0.581331 -1.142122 -0.324235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411076 0.000000 3 C 2.373826 1.367792 0.000000 4 C 2.833557 2.454120 1.386895 0.000000 5 C 4.233300 3.707540 2.415316 1.401265 0.000000 6 C 5.023432 4.140883 2.778342 2.409824 1.389694 7 C 4.781318 3.605770 2.411048 2.787739 2.418919 8 C 3.622071 2.322787 1.405950 2.422327 2.798052 9 O 4.047179 2.636622 2.392688 3.657479 4.154062 10 H 3.432290 2.080034 2.369522 3.750230 4.538295 11 H 5.718833 4.449137 3.386273 3.872330 3.409424 12 H 6.090476 5.226131 3.864169 3.394805 2.146090 13 C 5.188432 4.972347 3.797796 2.518807 1.518278 14 N 6.466200 6.131086 4.876202 3.731702 2.502263 15 C 7.572809 7.139641 5.827876 4.773271 3.434195 16 C 8.398607 7.768977 6.408828 5.566054 4.166233 17 C 9.545664 8.881973 7.521118 6.724506 5.332407 18 C 9.960852 9.414761 8.090503 7.194655 5.860664 19 C 9.263053 8.889683 7.624402 6.585335 5.347523 20 C 8.076829 7.781573 6.533868 5.397934 4.186706 21 H 7.717267 7.606062 6.457099 5.216534 4.194079 22 H 9.789953 9.509474 8.302148 7.233513 6.093290 23 C 11.329917 10.748600 9.434413 8.598291 7.282670 24 H 12.115570 11.566614 10.237093 9.346229 8.003726 25 H 11.583375 10.883413 9.565618 8.864652 7.546417 26 H 11.513687 11.000462 9.732517 8.873933 7.631194 27 H 10.266128 9.497464 8.132523 7.460799 6.070977 28 H 8.300353 7.576279 6.222689 5.515401 4.150059 29 C 6.826676 6.499616 5.309938 4.267797 3.208772 30 C 5.990380 5.825299 4.836273 3.849759 3.248882 31 H 5.912607 6.001046 5.134547 4.002403 3.600668 32 H 5.054492 4.792219 3.826609 2.984738 2.591451 33 H 6.706532 6.514808 5.594594 4.757620 4.209223 34 O 7.977559 7.576777 6.363656 5.410252 4.286355 35 H 5.559110 5.389820 4.260465 3.027384 2.143839 36 H 4.912608 4.978893 3.998968 2.624800 2.150764 37 H 2.547172 2.746057 2.151855 1.086298 2.154640 38 H 1.089831 2.011193 3.258134 3.901127 5.294613 39 H 1.096405 2.074262 2.690989 2.813514 4.153219 40 H 1.096408 2.073695 2.686550 2.808237 4.148600 6 7 8 9 10 6 C 0.000000 7 C 1.395306 0.000000 8 C 2.409748 1.385109 0.000000 9 O 3.651483 2.379264 1.356024 0.000000 10 H 4.299666 3.164592 1.889942 0.970829 0.000000 11 H 2.169144 1.084801 2.126617 2.596317 3.533483 12 H 1.085828 2.151252 3.390543 4.527153 5.263734 13 C 2.536395 3.819402 4.315785 5.671728 6.028228 14 N 2.929980 4.302892 5.113302 6.436201 6.931589 15 C 3.491622 4.843714 5.862435 7.139362 7.739470 16 C 3.748797 4.921772 6.142477 7.299315 8.026000 17 C 4.826529 5.893506 7.166014 8.255560 9.026866 18 C 5.565427 6.691815 7.874839 9.006783 9.721969 19 C 5.377687 6.618857 7.643997 8.864311 9.473990 20 C 4.442188 5.779307 6.701441 7.990365 8.533732 21 H 4.764097 6.107519 6.844635 8.166047 8.601014 22 H 6.237263 7.459798 8.407306 9.624683 10.188828 23 C 6.902641 7.927778 9.138209 10.197831 10.945450 24 H 7.660240 8.732721 9.964896 11.049995 11.803260 25 H 6.975192 7.853932 9.113936 10.072405 10.872654 26 H 7.358537 8.382307 9.514831 10.578727 11.281233 27 H 5.369874 6.276168 7.616126 8.600122 9.433698 28 H 3.537857 4.569332 5.828431 6.910861 7.673949 29 C 3.531234 4.745406 5.515456 6.767991 7.252218 30 C 3.859031 4.849448 5.274486 6.465203 6.785783 31 H 4.504589 5.541305 5.815188 7.037291 7.247565 32 H 3.200851 4.002698 4.273976 5.429118 5.713917 33 H 4.635093 5.495116 5.929439 7.015500 7.344628 34 O 4.341293 5.490051 6.402760 7.589441 8.151195 35 H 3.023183 4.267970 4.771208 6.100043 6.451861 36 H 3.395433 4.551036 4.796518 6.126351 6.337256 37 H 3.391938 3.873998 3.410148 4.540973 4.459510 38 H 6.000251 5.604298 4.333094 4.457252 3.664778 39 H 5.072133 5.007573 3.987871 4.563934 4.043020 40 H 5.071972 5.009417 3.988066 4.567705 4.048588 11 12 13 14 15 11 H 0.000000 12 H 2.500325 0.000000 13 C 4.703235 2.741256 0.000000 14 N 4.967517 2.617410 1.460988 0.000000 15 C 5.306139 2.808142 2.486778 1.429776 0.000000 16 C 5.102838 2.773796 3.608877 2.461846 1.397046 17 C 5.928722 3.806862 4.763773 3.727677 2.412085 18 C 6.826309 4.658405 5.091372 4.247094 2.817715 19 C 6.964324 4.659311 4.348980 3.720920 2.417063 20 C 6.287114 3.868710 3.033842 2.443112 1.393767 21 H 6.759192 4.413734 2.860907 2.660865 2.150685 22 H 7.841692 5.601681 5.034209 4.586134 3.396386 23 C 7.945441 5.973644 6.562340 5.754426 4.324935 24 H 8.751116 6.697723 7.180876 6.226000 4.816850 25 H 7.725816 6.008929 7.025414 6.236528 4.832634 26 H 8.459716 6.518870 6.867779 6.238270 4.837580 27 H 6.129043 4.295887 5.669170 4.599245 3.392372 28 H 4.645600 2.544163 3.865373 2.684475 2.148691 29 C 5.344417 3.244510 2.483753 1.386212 2.434352 30 C 5.586727 3.971728 2.827555 2.467941 3.798316 31 H 6.382634 4.703699 2.899182 2.808339 4.150423 32 H 4.801210 3.567630 2.686308 2.756665 4.127853 33 H 6.119523 4.674494 3.894812 3.349943 4.543891 34 O 5.906546 3.819501 3.603592 2.279693 2.750292 35 H 5.107347 3.134099 1.093240 2.064548 2.509131 36 H 5.513974 3.740454 1.095483 2.104530 3.292810 37 H 4.958591 4.288892 2.703950 4.036192 5.164916 38 H 6.459678 7.079760 6.278189 7.549916 8.655903 39 H 5.986818 6.095205 4.944750 6.133775 7.365705 40 H 5.991092 6.095829 4.922143 6.310499 7.323450 16 17 18 19 20 16 C 0.000000 17 C 1.388483 0.000000 18 C 2.431343 1.397618 0.000000 19 C 2.776609 2.391744 1.394252 0.000000 20 C 2.405282 2.767721 2.426148 1.391577 0.000000 21 H 3.391579 3.854037 3.405922 2.149987 1.086519 22 H 3.863665 3.381528 2.149612 1.087111 2.144753 23 C 3.811393 2.526559 1.507362 2.529600 3.812499 24 H 4.258307 2.991137 2.157531 3.109774 4.339362 25 H 4.081733 2.724265 2.159182 3.361757 4.535820 26 H 4.574241 3.410127 2.159924 2.668683 4.049219 27 H 2.140135 1.087322 2.150388 3.379693 3.855007 28 H 1.083919 2.152247 3.412456 3.860449 3.386898 29 C 3.002691 4.342672 5.096140 4.761020 3.574628 30 C 4.458669 5.824056 6.556866 6.107060 4.816644 31 H 5.056048 6.367296 6.909197 6.258225 4.908517 32 H 4.747401 6.131272 6.902773 6.473092 5.178723 33 H 4.989138 6.330576 7.177252 6.855418 5.635209 34 O 2.853686 4.060839 4.955030 4.873605 3.919227 35 H 3.726746 4.640504 4.685246 3.771287 2.555555 36 H 4.497446 5.673659 5.938085 5.069319 3.696359 37 H 6.145034 7.311349 7.658148 6.882298 5.625377 38 H 9.457404 10.596834 11.017893 10.326630 9.155030 39 H 8.232551 9.460190 9.921538 9.201778 7.933513 40 H 8.254214 9.326581 9.593074 8.793979 7.646948 21 22 23 24 25 21 H 0.000000 22 H 2.464909 0.000000 23 C 4.678258 2.734781 0.000000 24 H 5.177696 3.259127 1.095670 0.000000 25 H 5.469659 3.672702 1.093903 1.764572 0.000000 26 H 4.735543 2.445511 1.093302 1.767042 1.770850 27 H 4.941300 4.284115 2.724443 3.050241 2.549369 28 H 4.286087 4.947481 4.678023 5.058626 4.791283 29 C 3.819183 5.669168 6.569400 6.879950 7.020476 30 C 4.817596 6.943324 8.046268 8.382396 8.492707 31 H 4.673035 6.968756 8.398270 8.717485 8.953930 32 H 5.182774 7.319767 8.398602 8.850822 8.754738 33 H 5.716923 7.729243 8.628290 8.868814 9.044900 34 O 4.367055 5.831362 6.328670 6.476976 6.751373 35 H 2.218301 4.299565 6.077874 6.770966 6.587972 36 H 3.263720 5.651169 7.409180 7.956741 7.956644 37 H 5.239771 7.430309 9.078269 9.788775 9.451938 38 H 8.784139 10.836089 12.370839 13.174062 12.598769 39 H 7.546919 9.763955 11.347767 12.058541 11.661609 40 H 7.194161 9.219589 10.924029 11.733194 11.227034 26 27 28 29 30 26 H 0.000000 27 H 3.743853 0.000000 28 H 5.523314 2.468706 0.000000 29 C 7.190967 5.036371 2.800883 0.000000 30 C 8.619037 6.497983 4.152227 1.517573 0.000000 31 H 8.871440 7.148377 4.940066 2.163186 1.095136 32 H 8.944092 6.776160 4.378404 2.177368 1.093479 33 H 9.286074 6.886148 4.516782 2.112119 1.089034 34 O 7.080068 4.587865 2.486672 1.215410 2.387938 35 H 6.228568 5.621131 4.240931 3.338637 3.867851 36 H 7.675992 6.603337 4.721630 2.726613 2.592203 37 H 9.286305 8.133186 6.186682 4.545797 3.944403 38 H 12.539334 11.295000 9.331161 7.873226 6.975577 39 H 11.586405 10.198890 8.091132 6.316686 5.304888 40 H 11.012727 10.114832 8.298227 6.859222 6.165729 31 32 33 34 35 31 H 0.000000 32 H 1.772317 0.000000 33 H 1.777940 1.786243 0.000000 34 O 3.066270 3.146320 2.473200 0.000000 35 H 3.823765 3.777251 4.930273 4.338688 0.000000 36 H 2.272402 2.536532 3.669440 3.908161 1.751870 37 H 3.797969 3.206356 4.877907 5.747918 3.135728 38 H 6.888993 6.025088 7.627614 9.010204 6.630256 39 H 5.150337 4.417895 5.946332 7.456017 5.468358 40 H 5.978979 5.326516 7.001697 8.050558 5.093838 36 37 38 39 40 36 H 0.000000 37 H 2.382649 0.000000 38 H 5.984335 3.627896 0.000000 39 H 4.497276 2.333659 1.785893 0.000000 40 H 4.634816 2.330196 1.786018 1.789173 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.217209 0.417990 1.633959 2 8 0 4.852335 -0.462179 0.593140 3 6 0 3.530350 -0.510197 0.245426 4 6 0 2.509390 0.231897 0.820244 5 6 0 1.192901 0.086735 0.362719 6 6 0 0.924930 -0.796883 -0.675868 7 6 0 1.951911 -1.541075 -1.257562 8 6 0 3.253186 -1.405140 -0.802885 9 8 0 4.256438 -2.122641 -1.366336 10 1 0 5.079800 -1.877334 -0.914220 11 1 0 1.759689 -2.234129 -2.069670 12 1 0 -0.092805 -0.909880 -1.037074 13 6 0 0.083061 0.871888 1.038705 14 7 0 -1.025697 1.225219 0.155360 15 6 0 -2.219427 0.439818 0.204480 16 6 0 -2.754432 -0.133749 -0.951602 17 6 0 -3.896056 -0.919994 -0.871614 18 6 0 -4.533211 -1.161791 0.348592 19 6 0 -3.990785 -0.580719 1.494048 20 6 0 -2.854493 0.219670 1.425469 21 1 0 -2.464270 0.683387 2.327254 22 1 0 -4.468471 -0.745683 2.456552 23 6 0 -5.784124 -2.000326 0.413526 24 1 0 -6.666644 -1.409673 0.143748 25 1 0 -5.731159 -2.844588 -0.280044 26 1 0 -5.945143 -2.396438 1.419745 27 1 0 -4.299894 -1.360857 -1.779812 28 1 0 -2.280484 0.053351 -1.908287 29 6 0 -0.900619 2.223379 -0.798377 30 6 0 0.388566 3.023527 -0.770212 31 1 0 0.463065 3.606470 0.153882 32 1 0 1.270641 2.381023 -0.839701 33 1 0 0.360411 3.706144 -1.618290 34 8 0 -1.781442 2.469697 -1.598814 35 1 0 -0.335730 0.275839 1.853883 36 1 0 0.497762 1.775317 1.499054 37 1 0 2.722214 0.930815 1.624149 38 1 0 6.293830 0.309832 1.764032 39 1 0 4.981884 1.456165 1.371433 40 1 0 4.706395 0.154494 2.567634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5679117 0.1504291 0.1387867 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.2066058469 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 0.000014 0.000011 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(RM062X) = -939.278096985 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000004135 -0.000002354 0.000017030 2 8 -0.000002294 -0.000001500 -0.000003697 3 6 0.000003242 -0.000004274 -0.000000782 4 6 -0.000005959 0.000000214 0.000002038 5 6 0.000003258 -0.000000127 0.000002841 6 6 0.000002487 0.000000359 -0.000002519 7 6 -0.000000685 -0.000000420 0.000000628 8 6 0.000003163 -0.000001422 0.000011676 9 8 0.000000324 -0.000006189 0.000005276 10 1 -0.000001136 0.000000481 0.000004735 11 1 0.000001328 -0.000000297 0.000003058 12 1 0.000001217 -0.000000587 0.000000894 13 6 -0.000004554 -0.000000242 0.000003895 14 7 -0.000002156 -0.000001564 -0.000006337 15 6 0.000000501 0.000003184 0.000003401 16 6 -0.000000848 0.000001244 -0.000005344 17 6 0.000003404 0.000000572 -0.000002902 18 6 0.000002300 0.000003506 -0.000001322 19 6 0.000001336 0.000001908 -0.000005332 20 6 0.000002218 -0.000000060 -0.000002932 21 1 -0.000001032 0.000001686 -0.000002615 22 1 0.000001178 0.000001761 -0.000003322 23 6 0.000002793 0.000003224 -0.000004480 24 1 0.000003809 0.000003347 -0.000005742 25 1 0.000005055 0.000002961 -0.000004225 26 1 0.000004079 0.000002809 -0.000004590 27 1 0.000003527 0.000002284 -0.000003135 28 1 0.000001977 0.000001670 -0.000001484 29 6 -0.000002305 0.000002480 -0.000000856 30 6 -0.000006601 -0.000002826 -0.000000684 31 1 -0.000001868 -0.000000276 -0.000000790 32 1 -0.000001527 -0.000000373 0.000000640 33 1 -0.000003299 0.000000158 -0.000000804 34 8 0.000000743 0.000000666 -0.000002140 35 1 0.000001027 0.000000340 -0.000001143 36 1 -0.000002649 -0.000000396 -0.000001118 37 1 -0.000000227 -0.000002255 0.000002885 38 1 -0.000002795 -0.000003714 0.000005037 39 1 -0.000003967 -0.000002302 0.000002310 40 1 -0.000000929 -0.000003676 0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017030 RMS 0.000003382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007077 RMS 0.000001216 Search for a local minimum. Step number 19 out of a maximum of 206 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.56D-08 DEPred=-1.56D-08 R= 1.65D+00 Trust test= 1.65D+00 RLast= 4.08D-03 DXMaxT set to 2.84D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00029 0.00121 0.00209 0.00982 0.01105 Eigenvalues --- 0.01333 0.01401 0.01512 0.01554 0.01875 Eigenvalues --- 0.01993 0.02012 0.02051 0.02076 0.02097 Eigenvalues --- 0.02112 0.02115 0.02124 0.02127 0.02132 Eigenvalues --- 0.02139 0.02144 0.02159 0.02163 0.02177 Eigenvalues --- 0.02219 0.02305 0.02856 0.04266 0.05780 Eigenvalues --- 0.06613 0.07110 0.07128 0.07185 0.07412 Eigenvalues --- 0.10193 0.10493 0.10634 0.13890 0.15018 Eigenvalues --- 0.15527 0.15662 0.15930 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16015 0.16017 Eigenvalues --- 0.16043 0.16061 0.16102 0.16234 0.16564 Eigenvalues --- 0.17616 0.21980 0.22279 0.22492 0.22960 Eigenvalues --- 0.23371 0.23907 0.24480 0.24539 0.24753 Eigenvalues --- 0.24888 0.24970 0.25064 0.25720 0.27076 Eigenvalues --- 0.30203 0.31653 0.31924 0.32079 0.34039 Eigenvalues --- 0.34172 0.34185 0.34239 0.34272 0.34323 Eigenvalues --- 0.34368 0.34387 0.34506 0.34688 0.34858 Eigenvalues --- 0.34917 0.34929 0.34946 0.35068 0.35194 Eigenvalues --- 0.35404 0.35479 0.36067 0.37057 0.39738 Eigenvalues --- 0.40187 0.41560 0.41896 0.42984 0.43295 Eigenvalues --- 0.45171 0.45529 0.45767 0.45877 0.46432 Eigenvalues --- 0.46484 0.46821 0.49401 0.49783 0.51645 Eigenvalues --- 0.52492 0.53593 0.56427 0.89115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.37054000D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.05248 0.03413 -0.19096 0.08994 0.01440 Iteration 1 RMS(Cart)= 0.00004838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66655 -0.00001 0.00000 -0.00001 -0.00002 2.66653 R2 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R3 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R4 2.07191 0.00000 0.00000 0.00001 0.00001 2.07192 R5 2.58475 0.00000 -0.00001 0.00001 0.00000 2.58475 R6 2.62085 0.00000 0.00000 -0.00001 -0.00001 2.62085 R7 2.65686 0.00000 0.00001 0.00001 0.00002 2.65688 R8 2.64801 0.00000 0.00001 0.00000 0.00001 2.64802 R9 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R10 2.62614 0.00000 0.00000 0.00000 -0.00001 2.62614 R11 2.86913 0.00000 0.00000 -0.00001 -0.00001 2.86912 R12 2.63675 0.00000 0.00000 0.00000 0.00001 2.63675 R13 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 R14 2.61748 0.00000 0.00000 0.00000 -0.00001 2.61747 R15 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R16 2.56251 0.00000 0.00000 0.00000 0.00000 2.56251 R17 1.83460 0.00000 0.00000 0.00000 0.00000 1.83460 R18 2.76087 0.00000 0.00000 0.00000 -0.00001 2.76086 R19 2.06592 0.00000 0.00000 0.00000 0.00000 2.06593 R20 2.07016 0.00000 0.00000 0.00000 0.00000 2.07017 R21 2.70188 0.00000 0.00002 -0.00001 0.00001 2.70190 R22 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R23 2.64003 0.00000 -0.00001 0.00000 -0.00001 2.64002 R24 2.63384 0.00000 0.00001 0.00000 0.00000 2.63384 R25 2.62385 0.00000 0.00001 0.00000 0.00001 2.62386 R26 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R27 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R28 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R29 2.63476 0.00000 0.00001 0.00000 0.00001 2.63476 R30 2.84850 0.00000 0.00000 0.00000 0.00000 2.84850 R31 2.62970 0.00000 0.00000 0.00000 0.00000 2.62970 R32 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 R33 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R34 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 R35 2.06718 0.00000 0.00000 0.00000 0.00000 2.06717 R36 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R37 2.86780 0.00000 0.00001 0.00000 0.00000 2.86780 R38 2.29679 0.00000 0.00000 0.00000 0.00000 2.29679 R39 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R40 2.06638 0.00000 0.00000 0.00000 0.00000 2.06637 R41 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 A1 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A2 1.93747 0.00000 0.00001 0.00000 0.00001 1.93748 A3 1.93666 0.00000 0.00000 0.00001 0.00002 1.93667 A4 1.91196 0.00000 0.00000 -0.00001 -0.00001 1.91195 A5 1.91215 0.00000 0.00000 0.00000 -0.00001 1.91214 A6 1.90866 0.00000 0.00000 -0.00001 -0.00001 1.90865 A7 2.04803 0.00000 0.00001 0.00001 0.00001 2.04805 A8 2.19857 0.00000 0.00000 0.00000 0.00001 2.19858 A9 1.98497 0.00000 0.00000 -0.00001 0.00000 1.98496 A10 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A11 2.09538 0.00000 0.00001 0.00000 0.00000 2.09539 A12 2.10222 0.00000 0.00000 0.00001 0.00001 2.10223 A13 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 A14 2.08409 0.00000 -0.00001 0.00000 0.00000 2.08408 A15 2.08038 0.00000 -0.00001 0.00000 -0.00001 2.08037 A16 2.11835 0.00000 0.00002 0.00000 0.00002 2.11837 A17 2.10455 0.00000 0.00000 0.00000 0.00000 2.10455 A18 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A19 2.08942 0.00000 -0.00001 0.00000 -0.00001 2.08941 A20 2.09703 0.00000 0.00000 0.00000 0.00000 2.09704 A21 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A22 2.06566 0.00000 0.00000 0.00000 -0.00001 2.06566 A23 2.08568 0.00000 0.00000 0.00000 0.00000 2.08568 A24 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A25 2.10220 0.00000 0.00000 0.00000 0.00001 2.10221 A26 1.87576 0.00000 0.00000 0.00000 0.00001 1.87577 A27 1.99393 0.00000 0.00002 -0.00001 0.00002 1.99395 A28 1.90717 0.00000 0.00002 0.00000 0.00002 1.90719 A29 1.91437 0.00000 -0.00002 0.00000 -0.00001 1.91435 A30 1.86709 0.00000 0.00000 0.00000 -0.00001 1.86708 A31 1.91976 0.00000 -0.00001 0.00000 -0.00001 1.91975 A32 1.85595 0.00000 -0.00001 0.00000 -0.00001 1.85594 A33 2.07145 0.00000 -0.00001 0.00001 0.00000 2.07145 A34 2.11959 0.00000 0.00001 -0.00001 0.00001 2.11959 A35 2.08807 0.00000 -0.00001 0.00000 -0.00001 2.08806 A36 2.11394 0.00000 0.00001 0.00000 0.00001 2.11395 A37 2.09126 0.00000 -0.00002 0.00000 -0.00002 2.09125 A38 2.07784 0.00000 0.00001 0.00000 0.00001 2.07785 A39 2.09403 0.00000 -0.00001 0.00000 0.00000 2.09402 A40 2.08526 0.00000 0.00000 0.00000 0.00001 2.08526 A41 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A42 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A43 2.07928 0.00000 0.00001 0.00000 0.00000 2.07928 A44 2.08262 0.00000 0.00000 0.00000 0.00000 2.08262 A45 2.05760 0.00000 0.00001 0.00000 0.00001 2.05761 A46 2.10851 0.00000 0.00000 0.00000 0.00000 2.10852 A47 2.11684 0.00000 -0.00001 0.00000 -0.00001 2.11683 A48 2.11402 0.00000 -0.00001 0.00000 -0.00001 2.11401 A49 2.08656 0.00000 0.00000 0.00000 0.00000 2.08655 A50 2.08255 0.00000 0.00001 0.00000 0.00001 2.08256 A51 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A52 2.08982 0.00000 -0.00001 0.00000 -0.00001 2.08981 A53 2.09190 0.00000 0.00002 0.00000 0.00001 2.09191 A54 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A55 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A56 1.94273 0.00000 0.00000 0.00000 0.00000 1.94273 A57 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A58 1.87895 0.00000 -0.00001 0.00000 -0.00001 1.87894 A59 1.88708 0.00000 0.00000 0.00000 0.00000 1.88708 A60 2.03034 0.00000 -0.00001 0.00000 -0.00001 2.03033 A61 2.13370 0.00000 0.00000 0.00000 0.00000 2.13370 A62 2.11884 0.00000 0.00001 0.00001 0.00001 2.11885 A63 1.93276 0.00000 0.00000 -0.00002 -0.00002 1.93274 A64 1.95442 0.00000 0.00000 0.00001 0.00001 1.95443 A65 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A66 1.88759 0.00000 0.00000 0.00001 0.00001 1.88760 A67 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A68 1.91736 0.00000 0.00000 0.00000 0.00000 1.91736 D1 3.13686 0.00000 -0.00004 -0.00005 -0.00008 3.13678 D2 -1.06777 0.00000 -0.00004 -0.00005 -0.00009 -1.06786 D3 1.05853 0.00000 -0.00004 -0.00005 -0.00009 1.05844 D4 0.00350 0.00000 0.00002 -0.00001 0.00001 0.00351 D5 3.13589 0.00000 0.00000 0.00000 0.00000 3.13589 D6 3.13833 0.00000 -0.00001 0.00001 0.00000 3.13834 D7 0.00014 0.00000 -0.00002 0.00000 -0.00003 0.00011 D8 0.00650 0.00000 0.00001 0.00000 0.00001 0.00651 D9 -3.13170 0.00000 -0.00001 -0.00001 -0.00002 -3.13172 D10 -3.13351 0.00000 0.00001 0.00000 0.00001 -3.13349 D11 0.00212 0.00000 0.00002 -0.00001 0.00001 0.00214 D12 -0.00054 0.00000 0.00000 0.00001 0.00001 -0.00053 D13 3.13509 0.00000 0.00000 0.00000 0.00001 3.13510 D14 -0.00910 0.00000 -0.00001 -0.00001 -0.00002 -0.00912 D15 3.10395 0.00000 0.00001 -0.00002 -0.00001 3.10394 D16 3.12913 0.00000 0.00001 0.00000 0.00001 3.12914 D17 -0.04100 0.00000 0.00002 0.00000 0.00002 -0.04099 D18 0.00583 0.00000 0.00000 0.00001 0.00001 0.00584 D19 -3.13692 0.00000 -0.00001 0.00000 -0.00001 -3.13693 D20 -3.10658 0.00000 -0.00002 0.00002 0.00000 -3.10658 D21 0.03385 0.00000 -0.00002 0.00001 -0.00002 0.03383 D22 2.60736 0.00000 -0.00001 0.00001 0.00001 2.60737 D23 -1.58525 0.00000 0.00002 0.00001 0.00002 -1.58522 D24 0.44292 0.00000 0.00001 0.00001 0.00002 0.44294 D25 -0.56335 0.00000 0.00001 0.00001 0.00001 -0.56334 D26 1.52723 0.00000 0.00003 0.00000 0.00003 1.52726 D27 -2.72778 0.00000 0.00002 0.00000 0.00002 -2.72776 D28 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D29 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14036 D30 -3.14034 0.00000 0.00001 0.00002 0.00003 -3.14031 D31 0.00239 0.00000 0.00002 0.00001 0.00003 0.00242 D32 -0.00276 0.00000 0.00000 -0.00001 -0.00002 -0.00278 D33 -3.13837 0.00000 -0.00001 -0.00001 -0.00002 -3.13838 D34 3.13773 0.00000 -0.00001 -0.00001 -0.00002 3.13771 D35 0.00213 0.00000 -0.00002 0.00000 -0.00002 0.00211 D36 -0.00300 0.00000 -0.00010 -0.00009 -0.00019 -0.00319 D37 3.13258 0.00000 -0.00009 -0.00010 -0.00019 3.13238 D38 1.75236 0.00000 -0.00003 -0.00001 -0.00004 1.75232 D39 -1.29195 0.00000 0.00003 -0.00002 0.00001 -1.29194 D40 -0.36057 0.00000 -0.00006 -0.00001 -0.00007 -0.36063 D41 2.87832 0.00000 -0.00001 -0.00001 -0.00002 2.87829 D42 -2.36928 0.00000 -0.00005 0.00000 -0.00005 -2.36933 D43 0.86960 0.00000 0.00001 -0.00001 0.00000 0.86959 D44 -2.20267 0.00000 0.00007 -0.00002 0.00005 -2.20262 D45 0.92054 0.00000 0.00009 -0.00003 0.00006 0.92060 D46 0.84343 0.00000 0.00002 -0.00002 0.00000 0.84343 D47 -2.31655 0.00000 0.00004 -0.00002 0.00002 -2.31653 D48 -0.11287 0.00000 -0.00003 0.00000 -0.00003 -0.11289 D49 3.05493 0.00000 -0.00002 0.00001 0.00000 3.05492 D50 3.12692 0.00000 0.00003 -0.00001 0.00002 3.12694 D51 0.01153 0.00000 0.00004 0.00001 0.00005 0.01158 D52 3.11332 0.00000 0.00000 0.00001 0.00001 3.11333 D53 -0.04493 0.00000 0.00000 -0.00001 -0.00001 -0.04494 D54 -0.01002 0.00000 -0.00002 0.00001 -0.00001 -0.01003 D55 3.11491 0.00000 -0.00002 -0.00001 -0.00003 3.11489 D56 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10283 D57 0.04822 0.00000 -0.00001 0.00000 -0.00001 0.04821 D58 0.02076 0.00000 0.00001 0.00000 0.00001 0.02078 D59 -3.11138 0.00000 0.00001 0.00000 0.00001 -3.11137 D60 -0.00340 0.00000 0.00001 -0.00001 0.00000 -0.00340 D61 -3.14005 0.00000 0.00000 -0.00001 -0.00001 -3.14006 D62 -3.12816 0.00000 0.00001 0.00001 0.00002 -3.12814 D63 0.01838 0.00000 0.00000 0.00001 0.00001 0.01839 D64 0.00603 0.00000 0.00000 0.00000 0.00000 0.00604 D65 3.12480 0.00000 -0.00001 0.00000 -0.00001 3.12479 D66 -3.14052 0.00000 0.00001 0.00000 0.00001 -3.14050 D67 -0.02174 0.00000 0.00000 0.00000 0.00000 -0.02174 D68 0.00484 0.00000 -0.00001 0.00001 0.00000 0.00484 D69 3.13465 0.00000 0.00000 0.00000 0.00000 3.13466 D70 -3.11382 0.00000 0.00001 0.00001 0.00002 -3.11381 D71 0.01599 0.00000 0.00002 0.00000 0.00002 0.01601 D72 -1.41510 0.00000 -0.00031 0.00019 -0.00012 -1.41522 D73 0.67032 0.00000 -0.00031 0.00019 -0.00012 0.67021 D74 2.77578 0.00000 -0.00031 0.00020 -0.00011 2.77567 D75 1.70289 0.00000 -0.00033 0.00020 -0.00013 1.70276 D76 -2.49487 0.00000 -0.00033 0.00020 -0.00013 -2.49500 D77 -0.38942 0.00000 -0.00032 0.00020 -0.00012 -0.38954 D78 -0.01840 0.00000 0.00000 -0.00001 -0.00001 -0.01841 D79 3.11374 0.00000 0.00000 -0.00001 -0.00001 3.11373 D80 3.13494 0.00000 -0.00001 0.00000 -0.00001 3.13493 D81 -0.01611 0.00000 0.00000 0.00000 -0.00001 -0.01611 D82 -1.14240 0.00000 0.00000 -0.00007 -0.00007 -1.14247 D83 0.96596 0.00000 0.00000 -0.00006 -0.00006 0.96590 D84 3.06894 0.00000 0.00000 -0.00005 -0.00005 3.06889 D85 1.97323 0.00000 -0.00001 -0.00008 -0.00009 1.97314 D86 -2.20160 0.00000 -0.00001 -0.00007 -0.00008 -2.20168 D87 -0.09861 0.00000 -0.00001 -0.00006 -0.00008 -0.09869 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-1.393506D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,38) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,39) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3678 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3869 -DE/DX = 0.0 ! ! R7 R(3,8) 1.406 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,37) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,13) 1.5183 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3953 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0858 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3851 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0848 -DE/DX = 0.0 ! ! R16 R(8,9) 1.356 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9708 -DE/DX = 0.0 ! ! R18 R(13,14) 1.461 -DE/DX = 0.0 ! ! R19 R(13,35) 1.0932 -DE/DX = 0.0 ! ! R20 R(13,36) 1.0955 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4298 -DE/DX = 0.0 ! ! R22 R(14,29) 1.3862 -DE/DX = 0.0 ! ! R23 R(15,16) 1.397 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3938 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,28) 1.0839 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3976 -DE/DX = 0.0 ! ! R28 R(17,27) 1.0873 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3943 -DE/DX = 0.0 ! ! R30 R(18,23) 1.5074 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3916 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0871 -DE/DX = 0.0 ! ! R33 R(20,21) 1.0865 -DE/DX = 0.0 ! ! R34 R(23,24) 1.0957 -DE/DX = 0.0 ! ! R35 R(23,25) 1.0939 -DE/DX = 0.0 ! ! R36 R(23,26) 1.0933 -DE/DX = 0.0 ! ! R37 R(29,30) 1.5176 -DE/DX = 0.0 ! ! R38 R(29,34) 1.2154 -DE/DX = 0.0 ! ! R39 R(30,31) 1.0951 -DE/DX = 0.0 ! ! R40 R(30,32) 1.0935 -DE/DX = 0.0 ! ! R41 R(30,33) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,38) 106.3542 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.009 -DE/DX = 0.0 ! ! A3 A(2,1,40) 110.9622 -DE/DX = 0.0 ! ! A4 A(38,1,39) 109.5471 -DE/DX = 0.0 ! ! A5 A(38,1,40) 109.5582 -DE/DX = 0.0 ! ! A6 A(39,1,40) 109.358 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3438 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9689 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.7302 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.2988 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0566 -DE/DX = 0.0 ! ! A12 A(3,4,37) 120.4484 -DE/DX = 0.0 ! ! A13 A(5,4,37) 119.4948 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.4093 -DE/DX = 0.0 ! ! A15 A(4,5,13) 119.1973 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3726 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5816 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.7036 -DE/DX = 0.0 ! ! A19 A(7,6,12) 119.7148 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.1512 -DE/DX = 0.0 ! ! A21 A(6,7,11) 121.495 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.3538 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5007 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.0513 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4471 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.4734 -DE/DX = 0.0 ! ! A27 A(5,13,14) 114.2439 -DE/DX = 0.0 ! ! A28 A(5,13,35) 109.2725 -DE/DX = 0.0 ! ! A29 A(5,13,36) 109.6851 -DE/DX = 0.0 ! ! A30 A(14,13,35) 106.9764 -DE/DX = 0.0 ! ! A31 A(14,13,36) 109.9939 -DE/DX = 0.0 ! ! A32 A(35,13,36) 106.338 -DE/DX = 0.0 ! ! A33 A(13,14,15) 118.6853 -DE/DX = 0.0 ! ! A34 A(13,14,29) 121.4435 -DE/DX = 0.0 ! ! A35 A(15,14,29) 119.6377 -DE/DX = 0.0 ! ! A36 A(14,15,16) 121.1198 -DE/DX = 0.0 ! ! A37 A(14,15,20) 119.8205 -DE/DX = 0.0 ! ! A38 A(16,15,20) 119.0515 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.9788 -DE/DX = 0.0 ! ! A40 A(15,16,28) 119.4764 -DE/DX = 0.0 ! ! A41 A(17,16,28) 120.5378 -DE/DX = 0.0 ! ! A42 A(16,17,18) 121.5402 -DE/DX = 0.0 ! ! A43 A(16,17,27) 119.1338 -DE/DX = 0.0 ! ! A44 A(18,17,27) 119.3254 -DE/DX = 0.0 ! ! A45 A(17,18,19) 117.892 -DE/DX = 0.0 ! ! A46 A(17,18,23) 120.809 -DE/DX = 0.0 ! ! A47 A(19,18,23) 121.2858 -DE/DX = 0.0 ! ! A48 A(18,19,20) 121.1242 -DE/DX = 0.0 ! ! A49 A(18,19,22) 119.5509 -DE/DX = 0.0 ! ! A50 A(20,19,22) 119.3216 -DE/DX = 0.0 ! ! A51 A(15,20,19) 120.4031 -DE/DX = 0.0 ! ! A52 A(15,20,21) 119.7378 -DE/DX = 0.0 ! ! A53 A(19,20,21) 119.857 -DE/DX = 0.0 ! ! A54 A(18,23,24) 110.9734 -DE/DX = 0.0 ! ! A55 A(18,23,25) 111.2137 -DE/DX = 0.0 ! ! A56 A(18,23,26) 111.3102 -DE/DX = 0.0 ! ! A57 A(24,23,25) 107.3941 -DE/DX = 0.0 ! ! A58 A(24,23,26) 107.6557 -DE/DX = 0.0 ! ! A59 A(25,23,26) 108.1217 -DE/DX = 0.0 ! ! A60 A(14,29,30) 116.3299 -DE/DX = 0.0 ! ! A61 A(14,29,34) 122.2523 -DE/DX = 0.0 ! ! A62 A(30,29,34) 121.4004 -DE/DX = 0.0 ! ! A63 A(29,30,31) 110.7389 -DE/DX = 0.0 ! ! A64 A(29,30,32) 111.9802 -DE/DX = 0.0 ! ! A65 A(29,30,33) 107.1019 -DE/DX = 0.0 ! ! A66 A(31,30,32) 108.1507 -DE/DX = 0.0 ! ! A67 A(31,30,33) 108.9791 -DE/DX = 0.0 ! ! A68 A(32,30,33) 109.8565 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) 179.7291 -DE/DX = 0.0 ! ! D2 D(39,1,2,3) -61.1787 -DE/DX = 0.0 ! ! D3 D(40,1,2,3) 60.6492 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.2003 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.673 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.8132 -DE/DX = 0.0 ! ! D7 D(2,3,4,37) 0.0078 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.3722 -DE/DX = 0.0 ! ! D9 D(8,3,4,37) -179.4332 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.5367 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.1216 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0309 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.6274 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.5216 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 177.8434 -DE/DX = 0.0 ! ! D16 D(37,4,5,6) 179.2857 -DE/DX = 0.0 ! ! D17 D(37,4,5,13) -2.3494 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.3343 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) -179.7323 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -177.994 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 1.9395 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 149.3907 -DE/DX = 0.0 ! ! D23 D(4,5,13,35) -90.8279 -DE/DX = 0.0 ! ! D24 D(4,5,13,36) 25.3777 -DE/DX = 0.0 ! ! D25 D(6,5,13,14) -32.2776 -DE/DX = 0.0 ! ! D26 D(6,5,13,35) 87.5039 -DE/DX = 0.0 ! ! D27 D(6,5,13,36) -156.2906 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 0.0051 -DE/DX = 0.0 ! ! D29 D(5,6,7,11) -179.9299 -DE/DX = 0.0 ! ! D30 D(12,6,7,8) -179.9283 -DE/DX = 0.0 ! ! D31 D(12,6,7,11) 0.1367 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) -0.1583 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.8152 -DE/DX = 0.0 ! ! D34 D(11,7,8,3) 179.7788 -DE/DX = 0.0 ! ! D35 D(11,7,8,9) 0.1218 -DE/DX = 0.0 ! ! D36 D(3,8,9,10) -0.1716 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 179.4834 -DE/DX = 0.0 ! ! D38 D(5,13,14,15) 100.4027 -DE/DX = 0.0 ! ! D39 D(5,13,14,29) -74.0232 -DE/DX = 0.0 ! ! D40 D(35,13,14,15) -20.6589 -DE/DX = 0.0 ! ! D41 D(35,13,14,29) 164.9153 -DE/DX = 0.0 ! ! D42 D(36,13,14,15) -135.7499 -DE/DX = 0.0 ! ! D43 D(36,13,14,29) 49.8242 -DE/DX = 0.0 ! ! D44 D(13,14,15,16) -126.2037 -DE/DX = 0.0 ! ! D45 D(13,14,15,20) 52.7428 -DE/DX = 0.0 ! ! D46 D(29,14,15,16) 48.3251 -DE/DX = 0.0 ! ! D47 D(29,14,15,20) -132.7284 -DE/DX = 0.0 ! ! D48 D(13,14,29,30) -6.4669 -DE/DX = 0.0 ! ! D49 D(13,14,29,34) 175.0343 -DE/DX = 0.0 ! ! D50 D(15,14,29,30) 179.1594 -DE/DX = 0.0 ! ! D51 D(15,14,29,34) 0.6606 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) 178.3803 -DE/DX = 0.0 ! ! D53 D(14,15,16,28) -2.5741 -DE/DX = 0.0 ! ! D54 D(20,15,16,17) -0.5741 -DE/DX = 0.0 ! ! D55 D(20,15,16,28) 178.4715 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -177.7786 -DE/DX = 0.0 ! ! D57 D(14,15,20,21) 2.7627 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 1.1897 -DE/DX = 0.0 ! ! D59 D(16,15,20,21) -178.269 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -0.1949 -DE/DX = 0.0 ! ! D61 D(15,16,17,27) -179.9116 -DE/DX = 0.0 ! ! D62 D(28,16,17,18) -179.2302 -DE/DX = 0.0 ! ! D63 D(28,16,17,27) 1.0531 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) 0.3456 -DE/DX = 0.0 ! ! D65 D(16,17,18,23) 179.0381 -DE/DX = 0.0 ! ! D66 D(27,17,18,19) -179.9383 -DE/DX = 0.0 ! ! D67 D(27,17,18,23) -1.2457 -DE/DX = 0.0 ! ! D68 D(17,18,19,20) 0.2771 -DE/DX = 0.0 ! ! D69 D(17,18,19,22) 179.6024 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) -178.4089 -DE/DX = 0.0 ! ! D71 D(23,18,19,22) 0.9164 -DE/DX = 0.0 ! ! D72 D(17,18,23,24) -81.0795 -DE/DX = 0.0 ! ! D73 D(17,18,23,25) 38.4068 -DE/DX = 0.0 ! ! D74 D(17,18,23,26) 159.0403 -DE/DX = 0.0 ! ! D75 D(19,18,23,24) 97.5683 -DE/DX = 0.0 ! ! D76 D(19,18,23,25) -142.9455 -DE/DX = 0.0 ! ! D77 D(19,18,23,26) -22.3119 -DE/DX = 0.0 ! ! D78 D(18,19,20,15) -1.0541 -DE/DX = 0.0 ! ! D79 D(18,19,20,21) 178.4039 -DE/DX = 0.0 ! ! D80 D(22,19,20,15) 179.6191 -DE/DX = 0.0 ! ! D81 D(22,19,20,21) -0.9229 -DE/DX = 0.0 ! ! D82 D(14,29,30,31) -65.4546 -DE/DX = 0.0 ! ! D83 D(14,29,30,32) 55.3452 -DE/DX = 0.0 ! ! D84 D(14,29,30,33) 175.8374 -DE/DX = 0.0 ! ! D85 D(34,29,30,31) 113.058 -DE/DX = 0.0 ! ! D86 D(34,29,30,32) -126.1422 -DE/DX = 0.0 ! ! D87 D(34,29,30,33) -5.65 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040394 -0.242712 -0.007124 2 8 0 0.029795 -0.129599 1.399371 3 6 0 1.238985 -0.028858 2.030692 4 6 0 2.481573 -0.023499 1.414717 5 6 0 3.646410 0.090124 2.185295 6 6 0 3.542403 0.207828 3.566084 7 6 0 2.292628 0.206517 4.186518 8 6 0 1.139620 0.087259 3.428312 9 8 0 -0.078218 0.089043 4.024690 10 1 0 -0.745670 0.004536 3.324780 11 1 0 2.194172 0.298628 5.262908 12 1 0 4.441739 0.300545 4.167434 13 6 0 4.998171 0.044281 1.495507 14 7 0 6.037926 0.825899 2.160690 15 6 0 6.985166 0.145064 2.987406 16 6 0 7.201722 0.536964 4.310756 17 6 0 8.102795 -0.162096 5.102757 18 6 0 8.807023 -1.264336 4.610349 19 6 0 8.583932 -1.642761 3.287109 20 6 0 7.693070 -0.942675 2.479191 21 1 0 7.554306 -1.239555 1.443270 22 1 0 9.122215 -2.492299 2.874379 23 6 0 9.797366 -1.998151 5.478033 24 1 0 10.760173 -1.475742 5.502233 25 1 0 9.440322 -2.073742 6.509260 26 1 0 9.978426 -3.010072 5.105821 27 1 0 8.259665 0.153911 6.131252 28 1 0 6.673465 1.397192 4.705512 29 6 0 6.053095 2.210616 2.098132 30 6 0 5.028135 2.854313 1.182634 31 1 0 5.225317 2.595372 0.136980 32 1 0 4.008941 2.540814 1.424832 33 1 0 5.122310 3.932418 1.304356 34 8 0 6.857605 2.879069 2.717128 35 1 0 5.350133 -0.990136 1.459753 36 1 0 4.892688 0.370044 0.454913 37 1 0 2.560758 -0.103842 0.334292 38 1 0 -1.001914 -0.315597 -0.316985 39 1 0 0.499575 0.639313 -0.468956 40 1 0 0.581331 -1.142122 -0.324235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411076 0.000000 3 C 2.373826 1.367792 0.000000 4 C 2.833557 2.454120 1.386895 0.000000 5 C 4.233300 3.707540 2.415316 1.401265 0.000000 6 C 5.023432 4.140883 2.778342 2.409824 1.389694 7 C 4.781318 3.605770 2.411048 2.787739 2.418919 8 C 3.622071 2.322787 1.405950 2.422327 2.798052 9 O 4.047179 2.636622 2.392688 3.657479 4.154062 10 H 3.432290 2.080034 2.369522 3.750230 4.538295 11 H 5.718833 4.449137 3.386273 3.872330 3.409424 12 H 6.090476 5.226131 3.864169 3.394805 2.146090 13 C 5.188432 4.972347 3.797796 2.518807 1.518278 14 N 6.466200 6.131086 4.876202 3.731702 2.502263 15 C 7.572809 7.139641 5.827876 4.773271 3.434195 16 C 8.398607 7.768977 6.408828 5.566054 4.166233 17 C 9.545664 8.881973 7.521118 6.724506 5.332407 18 C 9.960852 9.414761 8.090503 7.194655 5.860664 19 C 9.263053 8.889683 7.624402 6.585335 5.347523 20 C 8.076829 7.781573 6.533868 5.397934 4.186706 21 H 7.717267 7.606062 6.457099 5.216534 4.194079 22 H 9.789953 9.509474 8.302148 7.233513 6.093290 23 C 11.329917 10.748600 9.434413 8.598291 7.282670 24 H 12.115570 11.566614 10.237093 9.346229 8.003726 25 H 11.583375 10.883413 9.565618 8.864652 7.546417 26 H 11.513687 11.000462 9.732517 8.873933 7.631194 27 H 10.266128 9.497464 8.132523 7.460799 6.070977 28 H 8.300353 7.576279 6.222689 5.515401 4.150059 29 C 6.826676 6.499616 5.309938 4.267797 3.208772 30 C 5.990380 5.825299 4.836273 3.849759 3.248882 31 H 5.912607 6.001046 5.134547 4.002403 3.600668 32 H 5.054492 4.792219 3.826609 2.984738 2.591451 33 H 6.706532 6.514808 5.594594 4.757620 4.209223 34 O 7.977559 7.576777 6.363656 5.410252 4.286355 35 H 5.559110 5.389820 4.260465 3.027384 2.143839 36 H 4.912608 4.978893 3.998968 2.624800 2.150764 37 H 2.547172 2.746057 2.151855 1.086298 2.154640 38 H 1.089831 2.011193 3.258134 3.901127 5.294613 39 H 1.096405 2.074262 2.690989 2.813514 4.153219 40 H 1.096408 2.073695 2.686550 2.808237 4.148600 6 7 8 9 10 6 C 0.000000 7 C 1.395306 0.000000 8 C 2.409748 1.385109 0.000000 9 O 3.651483 2.379264 1.356024 0.000000 10 H 4.299666 3.164592 1.889942 0.970829 0.000000 11 H 2.169144 1.084801 2.126617 2.596317 3.533483 12 H 1.085828 2.151252 3.390543 4.527153 5.263734 13 C 2.536395 3.819402 4.315785 5.671728 6.028228 14 N 2.929980 4.302892 5.113302 6.436201 6.931589 15 C 3.491622 4.843714 5.862435 7.139362 7.739470 16 C 3.748797 4.921772 6.142477 7.299315 8.026000 17 C 4.826529 5.893506 7.166014 8.255560 9.026866 18 C 5.565427 6.691815 7.874839 9.006783 9.721969 19 C 5.377687 6.618857 7.643997 8.864311 9.473990 20 C 4.442188 5.779307 6.701441 7.990365 8.533732 21 H 4.764097 6.107519 6.844635 8.166047 8.601014 22 H 6.237263 7.459798 8.407306 9.624683 10.188828 23 C 6.902641 7.927778 9.138209 10.197831 10.945450 24 H 7.660240 8.732721 9.964896 11.049995 11.803260 25 H 6.975192 7.853932 9.113936 10.072405 10.872654 26 H 7.358537 8.382307 9.514831 10.578727 11.281233 27 H 5.369874 6.276168 7.616126 8.600122 9.433698 28 H 3.537857 4.569332 5.828431 6.910861 7.673949 29 C 3.531234 4.745406 5.515456 6.767991 7.252218 30 C 3.859031 4.849448 5.274486 6.465203 6.785783 31 H 4.504589 5.541305 5.815188 7.037291 7.247565 32 H 3.200851 4.002698 4.273976 5.429118 5.713917 33 H 4.635093 5.495116 5.929439 7.015500 7.344628 34 O 4.341293 5.490051 6.402760 7.589441 8.151195 35 H 3.023183 4.267970 4.771208 6.100043 6.451861 36 H 3.395433 4.551036 4.796518 6.126351 6.337256 37 H 3.391938 3.873998 3.410148 4.540973 4.459510 38 H 6.000251 5.604298 4.333094 4.457252 3.664778 39 H 5.072133 5.007573 3.987871 4.563934 4.043020 40 H 5.071972 5.009417 3.988066 4.567705 4.048588 11 12 13 14 15 11 H 0.000000 12 H 2.500325 0.000000 13 C 4.703235 2.741256 0.000000 14 N 4.967517 2.617410 1.460988 0.000000 15 C 5.306139 2.808142 2.486778 1.429776 0.000000 16 C 5.102838 2.773796 3.608877 2.461846 1.397046 17 C 5.928722 3.806862 4.763773 3.727677 2.412085 18 C 6.826309 4.658405 5.091372 4.247094 2.817715 19 C 6.964324 4.659311 4.348980 3.720920 2.417063 20 C 6.287114 3.868710 3.033842 2.443112 1.393767 21 H 6.759192 4.413734 2.860907 2.660865 2.150685 22 H 7.841692 5.601681 5.034209 4.586134 3.396386 23 C 7.945441 5.973644 6.562340 5.754426 4.324935 24 H 8.751116 6.697723 7.180876 6.226000 4.816850 25 H 7.725816 6.008929 7.025414 6.236528 4.832634 26 H 8.459716 6.518870 6.867779 6.238270 4.837580 27 H 6.129043 4.295887 5.669170 4.599245 3.392372 28 H 4.645600 2.544163 3.865373 2.684475 2.148691 29 C 5.344417 3.244510 2.483753 1.386212 2.434352 30 C 5.586727 3.971728 2.827555 2.467941 3.798316 31 H 6.382634 4.703699 2.899182 2.808339 4.150423 32 H 4.801210 3.567630 2.686308 2.756665 4.127853 33 H 6.119523 4.674494 3.894812 3.349943 4.543891 34 O 5.906546 3.819501 3.603592 2.279693 2.750292 35 H 5.107347 3.134099 1.093240 2.064548 2.509131 36 H 5.513974 3.740454 1.095483 2.104530 3.292810 37 H 4.958591 4.288892 2.703950 4.036192 5.164916 38 H 6.459678 7.079760 6.278189 7.549916 8.655903 39 H 5.986818 6.095205 4.944750 6.133775 7.365705 40 H 5.991092 6.095829 4.922143 6.310499 7.323450 16 17 18 19 20 16 C 0.000000 17 C 1.388483 0.000000 18 C 2.431343 1.397618 0.000000 19 C 2.776609 2.391744 1.394252 0.000000 20 C 2.405282 2.767721 2.426148 1.391577 0.000000 21 H 3.391579 3.854037 3.405922 2.149987 1.086519 22 H 3.863665 3.381528 2.149612 1.087111 2.144753 23 C 3.811393 2.526559 1.507362 2.529600 3.812499 24 H 4.258307 2.991137 2.157531 3.109774 4.339362 25 H 4.081733 2.724265 2.159182 3.361757 4.535820 26 H 4.574241 3.410127 2.159924 2.668683 4.049219 27 H 2.140135 1.087322 2.150388 3.379693 3.855007 28 H 1.083919 2.152247 3.412456 3.860449 3.386898 29 C 3.002691 4.342672 5.096140 4.761020 3.574628 30 C 4.458669 5.824056 6.556866 6.107060 4.816644 31 H 5.056048 6.367296 6.909197 6.258225 4.908517 32 H 4.747401 6.131272 6.902773 6.473092 5.178723 33 H 4.989138 6.330576 7.177252 6.855418 5.635209 34 O 2.853686 4.060839 4.955030 4.873605 3.919227 35 H 3.726746 4.640504 4.685246 3.771287 2.555555 36 H 4.497446 5.673659 5.938085 5.069319 3.696359 37 H 6.145034 7.311349 7.658148 6.882298 5.625377 38 H 9.457404 10.596834 11.017893 10.326630 9.155030 39 H 8.232551 9.460190 9.921538 9.201778 7.933513 40 H 8.254214 9.326581 9.593074 8.793979 7.646948 21 22 23 24 25 21 H 0.000000 22 H 2.464909 0.000000 23 C 4.678258 2.734781 0.000000 24 H 5.177696 3.259127 1.095670 0.000000 25 H 5.469659 3.672702 1.093903 1.764572 0.000000 26 H 4.735543 2.445511 1.093302 1.767042 1.770850 27 H 4.941300 4.284115 2.724443 3.050241 2.549369 28 H 4.286087 4.947481 4.678023 5.058626 4.791283 29 C 3.819183 5.669168 6.569400 6.879950 7.020476 30 C 4.817596 6.943324 8.046268 8.382396 8.492707 31 H 4.673035 6.968756 8.398270 8.717485 8.953930 32 H 5.182774 7.319767 8.398602 8.850822 8.754738 33 H 5.716923 7.729243 8.628290 8.868814 9.044900 34 O 4.367055 5.831362 6.328670 6.476976 6.751373 35 H 2.218301 4.299565 6.077874 6.770966 6.587972 36 H 3.263720 5.651169 7.409180 7.956741 7.956644 37 H 5.239771 7.430309 9.078269 9.788775 9.451938 38 H 8.784139 10.836089 12.370839 13.174062 12.598769 39 H 7.546919 9.763955 11.347767 12.058541 11.661609 40 H 7.194161 9.219589 10.924029 11.733194 11.227034 26 27 28 29 30 26 H 0.000000 27 H 3.743853 0.000000 28 H 5.523314 2.468706 0.000000 29 C 7.190967 5.036371 2.800883 0.000000 30 C 8.619037 6.497983 4.152227 1.517573 0.000000 31 H 8.871440 7.148377 4.940066 2.163186 1.095136 32 H 8.944092 6.776160 4.378404 2.177368 1.093479 33 H 9.286074 6.886148 4.516782 2.112119 1.089034 34 O 7.080068 4.587865 2.486672 1.215410 2.387938 35 H 6.228568 5.621131 4.240931 3.338637 3.867851 36 H 7.675992 6.603337 4.721630 2.726613 2.592203 37 H 9.286305 8.133186 6.186682 4.545797 3.944403 38 H 12.539334 11.295000 9.331161 7.873226 6.975577 39 H 11.586405 10.198890 8.091132 6.316686 5.304888 40 H 11.012727 10.114832 8.298227 6.859222 6.165729 31 32 33 34 35 31 H 0.000000 32 H 1.772317 0.000000 33 H 1.777940 1.786243 0.000000 34 O 3.066270 3.146320 2.473200 0.000000 35 H 3.823765 3.777251 4.930273 4.338688 0.000000 36 H 2.272402 2.536532 3.669440 3.908161 1.751870 37 H 3.797969 3.206356 4.877907 5.747918 3.135728 38 H 6.888993 6.025088 7.627614 9.010204 6.630256 39 H 5.150337 4.417895 5.946332 7.456017 5.468358 40 H 5.978979 5.326516 7.001697 8.050558 5.093838 36 37 38 39 40 36 H 0.000000 37 H 2.382649 0.000000 38 H 5.984335 3.627896 0.000000 39 H 4.497276 2.333659 1.785893 0.000000 40 H 4.634816 2.330196 1.786018 1.789173 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.217209 0.417990 1.633959 2 8 0 4.852335 -0.462179 0.593140 3 6 0 3.530350 -0.510197 0.245426 4 6 0 2.509390 0.231897 0.820244 5 6 0 1.192901 0.086735 0.362719 6 6 0 0.924930 -0.796883 -0.675868 7 6 0 1.951911 -1.541075 -1.257562 8 6 0 3.253186 -1.405140 -0.802885 9 8 0 4.256438 -2.122641 -1.366336 10 1 0 5.079800 -1.877334 -0.914220 11 1 0 1.759689 -2.234129 -2.069670 12 1 0 -0.092805 -0.909880 -1.037074 13 6 0 0.083061 0.871888 1.038705 14 7 0 -1.025697 1.225219 0.155360 15 6 0 -2.219427 0.439818 0.204480 16 6 0 -2.754432 -0.133749 -0.951602 17 6 0 -3.896056 -0.919994 -0.871614 18 6 0 -4.533211 -1.161791 0.348592 19 6 0 -3.990785 -0.580719 1.494048 20 6 0 -2.854493 0.219670 1.425469 21 1 0 -2.464270 0.683387 2.327254 22 1 0 -4.468471 -0.745683 2.456552 23 6 0 -5.784124 -2.000326 0.413526 24 1 0 -6.666644 -1.409673 0.143748 25 1 0 -5.731159 -2.844588 -0.280044 26 1 0 -5.945143 -2.396438 1.419745 27 1 0 -4.299894 -1.360857 -1.779812 28 1 0 -2.280484 0.053351 -1.908287 29 6 0 -0.900619 2.223379 -0.798377 30 6 0 0.388566 3.023527 -0.770212 31 1 0 0.463065 3.606470 0.153882 32 1 0 1.270641 2.381023 -0.839701 33 1 0 0.360411 3.706144 -1.618290 34 8 0 -1.781442 2.469697 -1.598814 35 1 0 -0.335730 0.275839 1.853883 36 1 0 0.497762 1.775317 1.499054 37 1 0 2.722214 0.930815 1.624149 38 1 0 6.293830 0.309832 1.764032 39 1 0 4.981884 1.456165 1.371433 40 1 0 4.706395 0.154494 2.567634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5679117 0.1504291 0.1387867 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68899 -19.66311 -19.59849 -14.78848 -10.64686 Alpha occ. eigenvalues -- -10.61518 -10.61483 -10.60923 -10.59508 -10.58473 Alpha occ. eigenvalues -- -10.55943 -10.55861 -10.55308 -10.54883 -10.54822 Alpha occ. eigenvalues -- -10.54744 -10.54608 -10.54421 -10.54338 -10.54272 Alpha occ. eigenvalues -- -10.53957 -1.21223 -1.17277 -1.15252 -1.05014 Alpha occ. eigenvalues -- -0.96280 -0.95144 -0.87752 -0.86172 -0.85372 Alpha occ. eigenvalues -- -0.83822 -0.82743 -0.80887 -0.78063 -0.76255 Alpha occ. eigenvalues -- -0.69764 -0.69578 -0.67828 -0.67538 -0.63637 Alpha occ. eigenvalues -- -0.62897 -0.60266 -0.56958 -0.56674 -0.56373 Alpha occ. eigenvalues -- -0.55580 -0.55183 -0.53301 -0.52220 -0.51700 Alpha occ. eigenvalues -- -0.51063 -0.50214 -0.49741 -0.49000 -0.48462 Alpha occ. eigenvalues -- -0.48211 -0.47611 -0.46626 -0.45944 -0.45630 Alpha occ. eigenvalues -- -0.44984 -0.44655 -0.42773 -0.42152 -0.42099 Alpha occ. eigenvalues -- -0.41106 -0.40533 -0.40422 -0.39551 -0.38776 Alpha occ. eigenvalues -- -0.32528 -0.31744 -0.29779 -0.29670 -0.26776 Alpha occ. eigenvalues -- -0.25752 Alpha virt. eigenvalues -- 0.02812 0.03543 0.04057 0.04650 0.08482 Alpha virt. eigenvalues -- 0.11634 0.12823 0.13791 0.14424 0.16112 Alpha virt. eigenvalues -- 0.16454 0.17077 0.17631 0.18961 0.19568 Alpha virt. eigenvalues -- 0.19626 0.19844 0.20362 0.20552 0.21254 Alpha virt. eigenvalues -- 0.22268 0.22505 0.22809 0.23589 0.24465 Alpha virt. eigenvalues -- 0.25444 0.25669 0.26688 0.27532 0.27930 Alpha virt. eigenvalues -- 0.28508 0.30352 0.32110 0.33706 0.35656 Alpha virt. eigenvalues -- 0.36385 0.37673 0.38300 0.39286 0.39765 Alpha virt. eigenvalues -- 0.40969 0.42312 0.43621 0.44942 0.51042 Alpha virt. eigenvalues -- 0.53142 0.53456 0.55003 0.55194 0.56729 Alpha virt. eigenvalues -- 0.56805 0.57483 0.57730 0.58370 0.58538 Alpha virt. eigenvalues -- 0.59644 0.59949 0.60730 0.61677 0.62632 Alpha virt. eigenvalues -- 0.64089 0.64531 0.64738 0.65223 0.65615 Alpha virt. eigenvalues -- 0.66263 0.66822 0.67127 0.67970 0.68826 Alpha virt. eigenvalues -- 0.69616 0.70333 0.71790 0.72735 0.73112 Alpha virt. eigenvalues -- 0.74925 0.75442 0.76893 0.77048 0.78318 Alpha virt. eigenvalues -- 0.78514 0.78891 0.80156 0.80646 0.81315 Alpha virt. eigenvalues -- 0.82037 0.84454 0.85069 0.87893 0.88408 Alpha virt. eigenvalues -- 0.89319 0.90037 0.90713 0.91097 0.91985 Alpha virt. eigenvalues -- 0.92608 0.93030 0.93821 0.94294 0.95327 Alpha virt. eigenvalues -- 0.96710 0.97011 0.97291 0.98035 0.98975 Alpha virt. eigenvalues -- 0.99464 0.99924 1.00413 1.01552 1.02232 Alpha virt. eigenvalues -- 1.03019 1.03175 1.04501 1.05449 1.05706 Alpha virt. eigenvalues -- 1.06352 1.07540 1.09354 1.10367 1.11074 Alpha virt. eigenvalues -- 1.12743 1.13498 1.14928 1.16646 1.17252 Alpha virt. eigenvalues -- 1.17396 1.17865 1.19779 1.21100 1.22853 Alpha virt. eigenvalues -- 1.24212 1.27419 1.28890 1.29368 1.30576 Alpha virt. eigenvalues -- 1.31901 1.33694 1.35757 1.37947 1.38970 Alpha virt. eigenvalues -- 1.39369 1.40359 1.43128 1.45183 1.45414 Alpha virt. eigenvalues -- 1.46336 1.48760 1.48996 1.49954 1.51600 Alpha virt. eigenvalues -- 1.52574 1.52818 1.54002 1.55413 1.55842 Alpha virt. eigenvalues -- 1.56711 1.57341 1.63237 1.69879 1.70674 Alpha virt. eigenvalues -- 1.72407 1.74141 1.75355 1.78596 1.79489 Alpha virt. eigenvalues -- 1.80716 1.82356 1.83126 1.84270 1.86365 Alpha virt. eigenvalues -- 1.86579 1.87043 1.88188 1.89511 1.90007 Alpha virt. eigenvalues -- 1.91242 1.92531 1.93869 1.94223 1.95556 Alpha virt. eigenvalues -- 1.96546 1.97663 1.99328 2.00094 2.01319 Alpha virt. eigenvalues -- 2.01674 2.03776 2.04735 2.06050 2.06579 Alpha virt. eigenvalues -- 2.07334 2.09193 2.11053 2.11536 2.13509 Alpha virt. eigenvalues -- 2.14848 2.16054 2.17461 2.17726 2.18542 Alpha virt. eigenvalues -- 2.20182 2.21210 2.25087 2.26217 2.27425 Alpha virt. eigenvalues -- 2.27842 2.28129 2.32081 2.32706 2.33734 Alpha virt. eigenvalues -- 2.33760 2.34655 2.35142 2.35990 2.36380 Alpha virt. eigenvalues -- 2.37493 2.38935 2.40245 2.43213 2.44509 Alpha virt. eigenvalues -- 2.46911 2.48532 2.49009 2.49652 2.53126 Alpha virt. eigenvalues -- 2.54972 2.60406 2.62246 2.63112 2.64718 Alpha virt. eigenvalues -- 2.64941 2.66453 2.67360 2.69912 2.70943 Alpha virt. eigenvalues -- 2.72256 2.72735 2.75311 2.78028 2.79682 Alpha virt. eigenvalues -- 2.82688 2.84794 2.86591 2.88484 2.90931 Alpha virt. eigenvalues -- 2.93673 2.94620 2.97304 3.01423 3.06570 Alpha virt. eigenvalues -- 3.07348 3.09456 3.25605 3.27549 3.44325 Alpha virt. eigenvalues -- 3.45553 3.96959 4.06473 4.12090 4.12842 Alpha virt. eigenvalues -- 4.14084 4.16007 4.18877 4.21082 4.23827 Alpha virt. eigenvalues -- 4.26931 4.28346 4.30568 4.36558 4.38449 Alpha virt. eigenvalues -- 4.42892 4.46581 4.49848 4.57390 4.61330 Alpha virt. eigenvalues -- 4.79069 4.97994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908189 0.229509 -0.047144 -0.005152 0.000128 0.000023 2 O 0.229509 8.324470 0.242151 -0.067208 0.003339 0.000240 3 C -0.047144 0.242151 4.742516 0.462192 -0.004125 -0.040525 4 C -0.005152 -0.067208 0.462192 5.184500 0.497810 -0.050738 5 C 0.000128 0.003339 -0.004125 0.497810 4.793371 0.579957 6 C 0.000023 0.000240 -0.040525 -0.050738 0.579957 4.934537 7 C -0.000150 0.003319 -0.053015 -0.046804 -0.025264 0.524003 8 C 0.004376 -0.058244 0.478775 -0.041307 -0.032464 -0.029104 9 O 0.000190 -0.011186 -0.070717 0.005506 0.000001 0.003277 10 H -0.000960 0.023431 -0.012420 0.001354 -0.000089 -0.000139 11 H 0.000003 -0.000056 0.006685 0.000247 0.003467 -0.035876 12 H 0.000000 0.000002 0.000376 0.005987 -0.041009 0.357540 13 C -0.000011 -0.000045 0.004016 -0.045925 0.332484 -0.057545 14 N 0.000000 0.000000 -0.000060 0.002595 -0.068400 -0.003519 15 C 0.000000 0.000000 0.000003 -0.000131 -0.002211 0.000935 16 C 0.000000 0.000000 -0.000001 -0.000004 0.000349 -0.003773 17 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000107 18 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000004 19 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000006 20 C 0.000000 0.000000 0.000001 -0.000016 0.000099 0.000256 21 H 0.000000 0.000000 0.000000 0.000000 0.000302 0.000004 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000077 -0.000334 29 C 0.000000 0.000000 -0.000008 0.000118 0.000279 0.001798 30 C -0.000001 0.000000 -0.000007 -0.002058 -0.007676 -0.001240 31 H 0.000000 0.000000 -0.000006 -0.000025 0.000068 0.000070 32 H -0.000002 -0.000002 -0.000202 0.003431 0.007947 0.000980 33 H 0.000000 0.000000 0.000001 0.000033 0.000113 0.000004 34 O 0.000000 0.000000 0.000000 -0.000004 -0.000122 -0.000030 35 H 0.000000 0.000000 -0.000160 -0.000814 -0.032911 -0.002475 36 H -0.000003 0.000000 0.000388 -0.001945 -0.056581 0.004268 37 H 0.006156 -0.006530 -0.038167 0.355039 -0.036556 0.004965 38 H 0.391867 -0.032266 0.003067 0.000181 0.000004 0.000000 39 H 0.375812 -0.037207 -0.003943 0.004276 -0.000076 -0.000003 40 H 0.376052 -0.037165 -0.004024 0.004365 -0.000167 -0.000007 7 8 9 10 11 12 1 C -0.000150 0.004376 0.000190 -0.000960 0.000003 0.000000 2 O 0.003319 -0.058244 -0.011186 0.023431 -0.000056 0.000002 3 C -0.053015 0.478775 -0.070717 -0.012420 0.006685 0.000376 4 C -0.046804 -0.041307 0.005506 0.001354 0.000247 0.005987 5 C -0.025264 -0.032464 0.000001 -0.000089 0.003467 -0.041009 6 C 0.524003 -0.029104 0.003277 -0.000139 -0.035876 0.357540 7 C 4.941598 0.580829 -0.057009 0.005089 0.355563 -0.035537 8 C 0.580829 4.558121 0.296770 -0.034297 -0.031041 0.003854 9 O -0.057009 0.296770 8.259183 0.253173 -0.001530 -0.000050 10 H 0.005089 -0.034297 0.253173 0.316551 -0.000265 0.000004 11 H 0.355563 -0.031041 -0.001530 -0.000265 0.528107 -0.004521 12 H -0.035537 0.003854 -0.000050 0.000004 -0.004521 0.543251 13 C 0.005062 0.000701 0.000001 0.000000 -0.000152 -0.010663 14 N 0.000232 -0.000019 0.000000 0.000000 0.000009 0.000485 15 C 0.000057 0.000000 0.000000 0.000000 -0.000001 0.003301 16 C 0.000050 0.000001 0.000000 0.000000 -0.000005 0.006672 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000155 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000077 20 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000006 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 28 H -0.000013 0.000000 0.000000 0.000000 -0.000001 0.002100 29 C -0.000057 -0.000007 0.000000 0.000000 0.000001 0.000388 30 C 0.000037 0.000032 0.000000 0.000000 0.000000 -0.000100 31 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000002 32 H -0.000266 -0.000043 0.000000 0.000000 -0.000001 0.000105 33 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000001 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000132 35 H -0.000055 0.000031 0.000000 0.000000 0.000002 0.000406 36 H -0.000052 -0.000021 0.000000 0.000000 0.000002 0.000077 37 H 0.000492 0.002285 -0.000044 -0.000012 0.000015 -0.000155 38 H 0.000005 0.000032 0.000006 -0.000107 0.000000 0.000000 39 H -0.000009 -0.000215 -0.000016 0.000077 0.000000 0.000000 40 H -0.000007 -0.000187 -0.000017 0.000080 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 2 O -0.000045 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.004016 -0.000060 0.000003 -0.000001 0.000000 0.000000 4 C -0.045925 0.002595 -0.000131 -0.000004 0.000000 0.000000 5 C 0.332484 -0.068400 -0.002211 0.000349 -0.000001 0.000003 6 C -0.057545 -0.003519 0.000935 -0.003773 -0.000107 0.000004 7 C 0.005062 0.000232 0.000057 0.000050 0.000000 0.000000 8 C 0.000701 -0.000019 0.000000 0.000001 0.000000 0.000000 9 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000152 0.000009 -0.000001 -0.000005 0.000000 0.000000 12 H -0.010663 0.000485 0.003301 0.006672 0.000155 -0.000002 13 C 5.070644 0.267049 -0.034574 0.003536 -0.000114 -0.000013 14 N 0.267049 7.357606 0.202496 -0.066200 0.005552 0.000488 15 C -0.034574 0.202496 4.592247 0.565020 -0.021647 -0.028288 16 C 0.003536 -0.066200 0.565020 4.918548 0.518631 -0.035002 17 C -0.000114 0.005552 -0.021647 0.518631 4.960589 0.562305 18 C -0.000013 0.000488 -0.028288 -0.035002 0.562305 4.657069 19 C 0.000153 0.004918 -0.025854 -0.048963 -0.027612 0.580042 20 C -0.009331 -0.061674 0.571772 -0.053823 -0.050287 -0.038915 21 H 0.001160 -0.005889 -0.040024 0.005223 0.000466 0.003339 22 H -0.000003 -0.000121 0.003281 0.000514 0.005346 -0.040246 23 C 0.000000 0.000001 0.000417 0.006041 -0.063374 0.347903 24 H 0.000000 0.000000 0.000040 -0.000157 -0.002485 -0.028231 25 H 0.000000 0.000000 0.000010 0.000162 -0.002901 -0.031515 26 H 0.000000 0.000000 0.000003 -0.000144 0.003331 -0.032846 27 H 0.000002 -0.000117 0.003048 -0.033907 0.363739 -0.044079 28 H -0.000098 -0.009900 -0.032638 0.359072 -0.033366 0.003096 29 C -0.032563 0.230944 -0.018021 -0.002265 0.000125 0.000017 30 C -0.000877 -0.132477 0.006313 0.000204 -0.000002 0.000000 31 H -0.002740 0.001700 -0.000299 -0.000001 0.000000 0.000000 32 H -0.002668 0.001069 -0.000226 0.000013 0.000000 0.000000 33 H 0.000254 0.004672 -0.000084 -0.000005 0.000000 0.000000 34 O 0.003072 -0.106224 0.003592 -0.003793 -0.000241 0.000017 35 H 0.374984 -0.037488 -0.003521 0.000251 -0.000035 -0.000010 36 H 0.380325 -0.037005 0.003248 -0.000181 0.000004 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0.001160 -0.000003 0.000000 0.000000 14 N 0.004918 -0.061674 -0.005889 -0.000121 0.000001 0.000000 15 C -0.025854 0.571772 -0.040024 0.003281 0.000417 0.000040 16 C -0.048963 -0.053823 0.005223 0.000514 0.006041 -0.000157 17 C -0.027612 -0.050287 0.000466 0.005346 -0.063374 -0.002485 18 C 0.580042 -0.038915 0.003339 -0.040246 0.347903 -0.028231 19 C 4.937021 0.518329 -0.032401 0.361658 -0.058686 -0.001322 20 C 0.518329 4.959564 0.356366 -0.036390 0.006713 -0.000176 21 H -0.032401 0.356366 0.553896 -0.004753 -0.000162 0.000002 22 H 0.361658 -0.036390 -0.004753 0.558260 -0.007683 0.000344 23 C -0.058686 0.006713 -0.000162 -0.007683 5.199040 0.371821 24 H -0.001322 -0.000176 0.000002 0.000344 0.371821 0.529846 25 H 0.002428 -0.000160 0.000002 0.000025 0.375255 -0.028551 26 H -0.002659 0.000227 -0.000006 0.004681 0.375635 -0.026850 27 H 0.005100 0.000684 0.000018 -0.000169 -0.006716 0.000594 28 H 0.000471 0.005063 -0.000147 0.000015 -0.000145 0.000000 29 C -0.000058 0.002141 0.000019 0.000001 0.000000 0.000000 30 C 0.000001 -0.000259 -0.000012 0.000000 0.000000 0.000000 31 H 0.000000 0.000029 0.000001 0.000000 0.000000 0.000000 32 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 34 O -0.000020 -0.000146 -0.000007 0.000000 0.000000 0.000000 35 H -0.000068 0.005153 0.002435 0.000019 0.000000 0.000000 36 H -0.000011 0.000209 -0.000310 0.000000 0.000000 0.000000 37 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000008 -0.000007 4 C 0.000000 0.000000 0.000000 0.000000 0.000118 -0.002058 5 C 0.000000 0.000000 0.000000 0.000077 0.000279 -0.007676 6 C 0.000000 0.000000 -0.000002 -0.000334 0.001798 -0.001240 7 C 0.000000 0.000000 0.000000 -0.000013 -0.000057 0.000037 8 C 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000032 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 12 H 0.000000 0.000000 0.000002 0.002100 0.000388 -0.000100 13 C 0.000000 0.000000 0.000002 -0.000098 -0.032563 -0.000877 14 N 0.000000 0.000000 -0.000117 -0.009900 0.230944 -0.132477 15 C 0.000010 0.000003 0.003048 -0.032638 -0.018021 0.006313 16 C 0.000162 -0.000144 -0.033907 0.359072 -0.002265 0.000204 17 C -0.002901 0.003331 0.363739 -0.033366 0.000125 -0.000002 18 C -0.031515 -0.032846 -0.044079 0.003096 0.000017 0.000000 19 C 0.002428 -0.002659 0.005100 0.000471 -0.000058 0.000001 20 C -0.000160 0.000227 0.000684 0.005063 0.002141 -0.000259 21 H 0.000002 -0.000006 0.000018 -0.000147 0.000019 -0.000012 22 H 0.000025 0.004681 -0.000169 0.000015 0.000001 0.000000 23 C 0.375255 0.375635 -0.006716 -0.000145 0.000000 0.000000 24 H -0.028551 -0.026850 0.000594 0.000000 0.000000 0.000000 25 H 0.533231 -0.025295 0.003439 -0.000003 0.000000 0.000000 26 H -0.025295 0.534353 0.000034 0.000002 0.000000 0.000000 27 H 0.003439 0.000034 0.553822 -0.004227 -0.000010 0.000000 28 H -0.000003 0.000002 -0.004227 0.515175 0.004796 0.000006 29 C 0.000000 0.000000 -0.000010 0.004796 4.322557 0.360139 30 C 0.000000 0.000000 0.000000 0.000006 0.360139 5.363046 31 H 0.000000 0.000000 0.000000 0.000003 -0.022120 0.358653 32 H 0.000000 0.000000 0.000000 -0.000020 -0.019717 0.352911 33 H 0.000000 0.000000 0.000000 0.000011 -0.023570 0.365879 34 O 0.000000 0.000000 -0.000008 0.005484 0.614166 -0.085418 35 H 0.000000 0.000000 0.000000 0.000016 0.003137 -0.000128 36 H 0.000000 0.000000 0.000000 -0.000010 -0.005509 0.004104 37 H 0.000000 0.000000 0.000000 0.000000 -0.000011 0.000004 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.000003 2 O 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 3 C -0.000006 -0.000202 0.000001 0.000000 -0.000160 0.000388 4 C -0.000025 0.003431 0.000033 -0.000004 -0.000814 -0.001945 5 C 0.000068 0.007947 0.000113 -0.000122 -0.032911 -0.056581 6 C 0.000070 0.000980 0.000004 -0.000030 -0.002475 0.004268 7 C 0.000001 -0.000266 -0.000002 0.000000 -0.000055 -0.000052 8 C 0.000000 -0.000043 0.000000 0.000000 0.000031 -0.000021 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 0.000002 0.000002 12 H -0.000002 0.000105 0.000001 -0.000132 0.000406 0.000077 13 C -0.002740 -0.002668 0.000254 0.003072 0.374984 0.380325 14 N 0.001700 0.001069 0.004672 -0.106224 -0.037488 -0.037005 15 C -0.000299 -0.000226 -0.000084 0.003592 -0.003521 0.003248 16 C -0.000001 0.000013 -0.000005 -0.003793 0.000251 -0.000181 17 C 0.000000 0.000000 0.000000 -0.000241 -0.000035 0.000004 18 C 0.000000 0.000000 0.000000 0.000017 -0.000010 0.000000 19 C 0.000000 0.000000 0.000000 -0.000020 -0.000068 -0.000011 20 C 0.000029 -0.000004 0.000002 -0.000146 0.005153 0.000209 21 H 0.000001 0.000000 0.000000 -0.000007 0.002435 -0.000310 22 H 0.000000 0.000000 0.000000 0.000000 0.000019 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000000 28 H 0.000003 -0.000020 0.000011 0.005484 0.000016 -0.000010 29 C -0.022120 -0.019717 -0.023570 0.614166 0.003137 -0.005509 30 C 0.358653 0.352911 0.365879 -0.085418 -0.000128 0.004104 31 H 0.525067 -0.025933 -0.019036 0.001030 0.000072 0.002503 32 H -0.025933 0.508283 -0.017878 0.001641 0.000382 -0.003039 33 H -0.019036 -0.017878 0.479072 0.004416 -0.000003 0.000041 34 O 0.001030 0.001641 0.004416 8.063977 -0.000090 0.000077 35 H 0.000072 0.000382 -0.000003 -0.000090 0.519244 -0.027975 36 H 0.002503 -0.003039 0.000041 0.000077 -0.027975 0.562010 37 H 0.000000 0.000116 0.000000 0.000000 0.000496 0.005825 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000011 0.000000 0.000000 0.000000 0.000010 40 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000013 37 38 39 40 1 C 0.006156 0.391867 0.375812 0.376052 2 O -0.006530 -0.032266 -0.037207 -0.037165 3 C -0.038167 0.003067 -0.003943 -0.004024 4 C 0.355039 0.000181 0.004276 0.004365 5 C -0.036556 0.000004 -0.000076 -0.000167 6 C 0.004965 0.000000 -0.000003 -0.000007 7 C 0.000492 0.000005 -0.000009 -0.000007 8 C 0.002285 0.000032 -0.000215 -0.000187 9 O -0.000044 0.000006 -0.000016 -0.000017 10 H -0.000012 -0.000107 0.000077 0.000080 11 H 0.000015 0.000000 0.000000 0.000000 12 H -0.000155 0.000000 0.000000 0.000000 13 C -0.007119 0.000000 -0.000002 0.000007 14 N 0.000126 0.000000 0.000000 0.000000 15 C -0.000001 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 C -0.000001 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 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 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 29 C -0.000011 0.000000 0.000000 0.000000 30 C 0.000004 0.000000 0.000001 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000116 0.000000 0.000011 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 35 H 0.000496 0.000000 0.000000 0.000001 36 H 0.005825 0.000000 0.000010 -0.000013 37 H 0.554089 -0.000015 0.000899 0.000874 38 H -0.000015 0.500547 -0.028050 -0.027837 39 H 0.000899 -0.028050 0.564953 -0.045443 40 H 0.000874 -0.027837 -0.045443 0.563958 Mulliken charges: 1 1 C -0.238882 2 O -0.576553 3 C 0.334352 4 C -0.265503 5 C 0.087853 6 C -0.187449 7 C -0.198097 8 C 0.301142 9 O -0.677540 10 H 0.448526 11 H 0.179347 12 H 0.167525 13 C -0.239006 14 N -0.550847 15 C 0.251735 16 C -0.136062 17 C -0.218071 18 C 0.124861 19 C -0.212394 20 C -0.175431 21 H 0.160467 22 H 0.155223 23 C -0.546060 24 H 0.185125 25 H 0.173872 26 H 0.169535 27 H 0.158754 28 H 0.185516 29 C 0.583291 30 C -0.581075 31 H 0.180966 32 H 0.193112 33 H 0.206079 34 O -0.501235 35 H 0.199107 36 H 0.169566 37 H 0.157227 38 H 0.192567 39 H 0.168927 40 H 0.169531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292143 2 O -0.576553 3 C 0.334352 4 C -0.108276 5 C 0.087853 6 C -0.019924 7 C -0.018750 8 C 0.301142 9 O -0.229014 13 C 0.129667 14 N -0.550847 15 C 0.251735 16 C 0.049454 17 C -0.059317 18 C 0.124861 19 C -0.057172 20 C -0.014963 23 C -0.017528 29 C 0.583291 30 C -0.000919 34 O -0.501235 Electronic spatial extent (au): = 8024.6507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0012 Y= -0.0610 Z= 4.1515 Tot= 5.1231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0127 YY= -128.0147 ZZ= -119.6419 XY= 17.3545 XZ= 5.0597 YZ= 7.4925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.8770 YY= -10.1249 ZZ= -1.7521 XY= 17.3545 XZ= 5.0597 YZ= 7.4925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 109.1389 YYY= 9.0104 ZZZ= 12.8815 XYY= 20.6830 XXY= -22.1664 XXZ= 56.7413 XZZ= 11.2625 YZZ= -4.8728 YYZ= 11.8386 XYZ= -13.8216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7014.7961 YYYY= -1663.5512 ZZZZ= -919.0032 XXXY= 150.7736 XXXZ= 193.0580 YYYX= 31.8240 YYYZ= 21.0986 ZZZX= 22.7040 ZZZY= 18.7855 XXYY= -1646.0618 XXZZ= -1417.4165 YYZZ= -451.6191 XXYZ= 31.0109 YYXZ= -4.0822 ZZXY= 47.2790 N-N= 1.620206605847D+03 E-N=-5.425263133383D+03 KE= 9.313577777327D+02 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-31G(d)\C17H19N1O3\ZDANOVSKAIA\21-Ja n-2018\0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\C17H19O3N\\0,1 \C,0.0403936454,-0.2427124014,-0.00712395\O,0.0297954346,-0.1295994769 ,1.3993708344\C,1.2389853292,-0.0288579354,2.0306920841\C,2.4815729742 ,-0.0234988954,1.414717431\C,3.6464098854,0.0901237625,2.1852948031\C, 3.5424030407,0.2078280763,3.5660840592\C,2.2926276932,0.2065173884,4.1 865184165\C,1.1396198523,0.0872593471,3.4283115022\O,-0.0782181428,0.0 890434533,4.0246903957\H,-0.7456704094,0.0045357478,3.3247798584\H,2.1 941717683,0.2986275738,5.2629080711\H,4.4417386389,0.3005454263,4.1674 338766\C,4.99817139,0.0442809405,1.4955070505\N,6.037926287,0.82589938 56,2.1606899222\C,6.9851658908,0.1450639624,2.9874060374\C,7.201722028 4,0.536964219,4.3107555295\C,8.1027948875,-0.1620963795,5.102757295\C, 8.8070230759,-1.2643358632,4.6103491196\C,8.5839317531,-1.6427608127,3 .2871088467\C,7.6930703649,-0.9426745789,2.4791907149\H,7.554305893,-1 .2395552062,1.4432704908\H,9.1222151323,-2.4922988684,2.874378744\C,9. 7973659781,-1.9981511032,5.4780332148\H,10.7601725825,-1.475742128,5.5 022327005\H,9.4403222039,-2.0737424634,6.5092599226\H,9.978426403,-3.0 100721679,5.1058212594\H,8.2596647972,0.1539105698,6.1312516524\H,6.67 34651645,1.3971921969,4.7055121671\C,6.0530951237,2.2106157345,2.09813 23065\C,5.0281349225,2.8543130412,1.1826335849\H,5.2253170471,2.595372 4087,0.1369799334\H,4.0089413883,2.5408143579,1.4248317019\H,5.1223098 94,3.9324181542,1.3043561054\O,6.8576052979,2.8790690697,2.7171275315\ H,5.3501327638,-0.9901364927,1.4597532902\H,4.8926883882,0.3700437138, 0.4549134023\H,2.560757852,-0.1038424199,0.3342921671\H,-1.00191365,-0 .3155972417,-0.3169851929\H,0.4995745488,0.6393129762,-0.4689557308\H, 0.5813307375,-1.1421221788,-0.3242350257\\Version=EM64L-G09RevD.01\Sta te=1-A\HF=-939.278097\RMSD=6.481e-09\RMSF=3.382e-06\Dipole=-0.9278213, -1.0895855,-1.41935\Quadrupole=0.6568939,-8.5957456,7.9388517,-8.06422 39,12.0877841,0.0930274\PG=C01 [X(C17H19N1O3)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 3 hours 34 minutes 16.3 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 21 16:47:19 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/200901/Gau-16794.chk" --------- C17H19O3N --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0403936454,-0.2427124014,-0.00712395 O,0,0.0297954346,-0.1295994769,1.3993708344 C,0,1.2389853292,-0.0288579354,2.0306920841 C,0,2.4815729742,-0.0234988954,1.414717431 C,0,3.6464098854,0.0901237625,2.1852948031 C,0,3.5424030407,0.2078280763,3.5660840592 C,0,2.2926276932,0.2065173884,4.1865184165 C,0,1.1396198523,0.0872593471,3.4283115022 O,0,-0.0782181428,0.0890434533,4.0246903957 H,0,-0.7456704094,0.0045357478,3.3247798584 H,0,2.1941717683,0.2986275738,5.2629080711 H,0,4.4417386389,0.3005454263,4.1674338766 C,0,4.99817139,0.0442809405,1.4955070505 N,0,6.037926287,0.8258993856,2.1606899222 C,0,6.9851658908,0.1450639624,2.9874060374 C,0,7.2017220284,0.536964219,4.3107555295 C,0,8.1027948875,-0.1620963795,5.102757295 C,0,8.8070230759,-1.2643358632,4.6103491196 C,0,8.5839317531,-1.6427608127,3.2871088467 C,0,7.6930703649,-0.9426745789,2.4791907149 H,0,7.554305893,-1.2395552062,1.4432704908 H,0,9.1222151323,-2.4922988684,2.874378744 C,0,9.7973659781,-1.9981511032,5.4780332148 H,0,10.7601725825,-1.475742128,5.5022327005 H,0,9.4403222039,-2.0737424634,6.5092599226 H,0,9.978426403,-3.0100721679,5.1058212594 H,0,8.2596647972,0.1539105698,6.1312516524 H,0,6.6734651645,1.3971921969,4.7055121671 C,0,6.0530951237,2.2106157345,2.0981323065 C,0,5.0281349225,2.8543130412,1.1826335849 H,0,5.2253170471,2.5953724087,0.1369799334 H,0,4.0089413883,2.5408143579,1.4248317019 H,0,5.122309894,3.9324181542,1.3043561054 O,0,6.8576052979,2.8790690697,2.7171275315 H,0,5.3501327638,-0.9901364927,1.4597532902 H,0,4.8926883882,0.3700437138,0.4549134023 H,0,2.560757852,-0.1038424199,0.3342921671 H,0,-1.00191365,-0.3155972417,-0.3169851929 H,0,0.4995745488,0.6393129762,-0.4689557308 H,0,0.5813307375,-1.1421221788,-0.3242350257 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,38) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,39) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,40) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3678 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3869 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.406 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4013 calculate D2E/DX2 analytically ! ! R9 R(4,37) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3897 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.5183 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3953 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3851 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.356 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.9708 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.461 calculate D2E/DX2 analytically ! ! R19 R(13,35) 1.0932 calculate D2E/DX2 analytically ! ! R20 R(13,36) 1.0955 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.4298 calculate D2E/DX2 analytically ! ! R22 R(14,29) 1.3862 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.397 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3938 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3885 calculate D2E/DX2 analytically ! ! R26 R(16,28) 1.0839 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3976 calculate D2E/DX2 analytically ! ! R28 R(17,27) 1.0873 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.3943 calculate D2E/DX2 analytically ! ! R30 R(18,23) 1.5074 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.3916 calculate D2E/DX2 analytically ! ! R32 R(19,22) 1.0871 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.0865 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.0957 calculate D2E/DX2 analytically ! ! R35 R(23,25) 1.0939 calculate D2E/DX2 analytically ! ! R36 R(23,26) 1.0933 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.5176 calculate D2E/DX2 analytically ! ! R38 R(29,34) 1.2154 calculate D2E/DX2 analytically ! ! R39 R(30,31) 1.0951 calculate D2E/DX2 analytically ! ! R40 R(30,32) 1.0935 calculate D2E/DX2 analytically ! ! R41 R(30,33) 1.089 calculate D2E/DX2 analytically ! ! A1 A(2,1,38) 106.3542 calculate D2E/DX2 analytically ! ! A2 A(2,1,39) 111.009 calculate D2E/DX2 analytically ! ! A3 A(2,1,40) 110.9622 calculate D2E/DX2 analytically ! ! A4 A(38,1,39) 109.5471 calculate D2E/DX2 analytically ! ! A5 A(38,1,40) 109.5582 calculate D2E/DX2 analytically ! ! A6 A(39,1,40) 109.358 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.3438 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 125.9689 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 113.7302 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.2988 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.0566 calculate D2E/DX2 analytically ! ! A12 A(3,4,37) 120.4484 calculate D2E/DX2 analytically ! ! A13 A(5,4,37) 119.4948 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.4093 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 119.1973 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 121.3726 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.5816 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.7036 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 119.7148 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.1512 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 121.495 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 118.3538 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.5007 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.0513 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.4471 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 107.4734 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 114.2439 calculate D2E/DX2 analytically ! ! A28 A(5,13,35) 109.2725 calculate D2E/DX2 analytically ! ! A29 A(5,13,36) 109.6851 calculate D2E/DX2 analytically ! ! A30 A(14,13,35) 106.9764 calculate D2E/DX2 analytically ! ! A31 A(14,13,36) 109.9939 calculate D2E/DX2 analytically ! ! A32 A(35,13,36) 106.338 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 118.6853 calculate D2E/DX2 analytically ! ! A34 A(13,14,29) 121.4435 calculate D2E/DX2 analytically ! ! A35 A(15,14,29) 119.6377 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 121.1198 calculate D2E/DX2 analytically ! ! A37 A(14,15,20) 119.8205 calculate D2E/DX2 analytically ! ! A38 A(16,15,20) 119.0515 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 119.9788 calculate D2E/DX2 analytically ! ! A40 A(15,16,28) 119.4764 calculate D2E/DX2 analytically ! ! A41 A(17,16,28) 120.5378 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 121.5402 calculate D2E/DX2 analytically ! ! A43 A(16,17,27) 119.1338 calculate D2E/DX2 analytically ! ! A44 A(18,17,27) 119.3254 calculate D2E/DX2 analytically ! ! A45 A(17,18,19) 117.892 calculate D2E/DX2 analytically ! ! A46 A(17,18,23) 120.809 calculate D2E/DX2 analytically ! ! A47 A(19,18,23) 121.2858 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 121.1242 calculate D2E/DX2 analytically ! ! A49 A(18,19,22) 119.5509 calculate D2E/DX2 analytically ! ! A50 A(20,19,22) 119.3216 calculate D2E/DX2 analytically ! ! A51 A(15,20,19) 120.4031 calculate D2E/DX2 analytically ! ! A52 A(15,20,21) 119.7378 calculate D2E/DX2 analytically ! ! A53 A(19,20,21) 119.857 calculate D2E/DX2 analytically ! ! A54 A(18,23,24) 110.9734 calculate D2E/DX2 analytically ! ! A55 A(18,23,25) 111.2137 calculate D2E/DX2 analytically ! ! A56 A(18,23,26) 111.3102 calculate D2E/DX2 analytically ! ! A57 A(24,23,25) 107.3941 calculate D2E/DX2 analytically ! ! A58 A(24,23,26) 107.6557 calculate D2E/DX2 analytically ! ! A59 A(25,23,26) 108.1217 calculate D2E/DX2 analytically ! ! A60 A(14,29,30) 116.3299 calculate D2E/DX2 analytically ! ! A61 A(14,29,34) 122.2523 calculate D2E/DX2 analytically ! ! A62 A(30,29,34) 121.4004 calculate D2E/DX2 analytically ! ! A63 A(29,30,31) 110.7389 calculate D2E/DX2 analytically ! ! A64 A(29,30,32) 111.9802 calculate D2E/DX2 analytically ! ! A65 A(29,30,33) 107.1019 calculate D2E/DX2 analytically ! ! A66 A(31,30,32) 108.1507 calculate D2E/DX2 analytically ! ! A67 A(31,30,33) 108.9791 calculate D2E/DX2 analytically ! ! A68 A(32,30,33) 109.8565 calculate D2E/DX2 analytically ! ! D1 D(38,1,2,3) 179.7291 calculate D2E/DX2 analytically ! ! D2 D(39,1,2,3) -61.1787 calculate D2E/DX2 analytically ! ! D3 D(40,1,2,3) 60.6492 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.2003 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 179.673 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.8132 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,37) 0.0078 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.3722 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,37) -179.4332 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.5367 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.1216 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.0309 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.6274 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.5216 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,13) 177.8434 calculate D2E/DX2 analytically ! ! D16 D(37,4,5,6) 179.2857 calculate D2E/DX2 analytically ! ! D17 D(37,4,5,13) -2.3494 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.3343 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,12) -179.7323 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,7) -177.994 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) 1.9395 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,14) 149.3907 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,35) -90.8279 calculate D2E/DX2 analytically ! ! D24 D(4,5,13,36) 25.3777 calculate D2E/DX2 analytically ! ! D25 D(6,5,13,14) -32.2776 calculate D2E/DX2 analytically ! ! D26 D(6,5,13,35) 87.5039 calculate D2E/DX2 analytically ! ! D27 D(6,5,13,36) -156.2906 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 0.0051 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,11) -179.9299 calculate D2E/DX2 analytically ! ! D30 D(12,6,7,8) -179.9283 calculate D2E/DX2 analytically ! ! D31 D(12,6,7,11) 0.1367 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) -0.1583 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -179.8152 calculate D2E/DX2 analytically ! ! D34 D(11,7,8,3) 179.7788 calculate D2E/DX2 analytically ! ! D35 D(11,7,8,9) 0.1218 calculate D2E/DX2 analytically ! ! D36 D(3,8,9,10) -0.1716 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,10) 179.4834 calculate D2E/DX2 analytically ! ! D38 D(5,13,14,15) 100.4027 calculate D2E/DX2 analytically ! ! D39 D(5,13,14,29) -74.0232 calculate D2E/DX2 analytically ! ! D40 D(35,13,14,15) -20.6589 calculate D2E/DX2 analytically ! ! D41 D(35,13,14,29) 164.9153 calculate D2E/DX2 analytically ! ! D42 D(36,13,14,15) -135.7499 calculate D2E/DX2 analytically ! ! D43 D(36,13,14,29) 49.8242 calculate D2E/DX2 analytically ! ! D44 D(13,14,15,16) -126.2037 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,20) 52.7428 calculate D2E/DX2 analytically ! ! D46 D(29,14,15,16) 48.3251 calculate D2E/DX2 analytically ! ! D47 D(29,14,15,20) -132.7284 calculate D2E/DX2 analytically ! ! D48 D(13,14,29,30) -6.4669 calculate D2E/DX2 analytically ! ! D49 D(13,14,29,34) 175.0343 calculate D2E/DX2 analytically ! ! D50 D(15,14,29,30) 179.1594 calculate D2E/DX2 analytically ! ! D51 D(15,14,29,34) 0.6606 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,17) 178.3803 calculate D2E/DX2 analytically ! ! D53 D(14,15,16,28) -2.5741 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,17) -0.5741 calculate D2E/DX2 analytically ! ! D55 D(20,15,16,28) 178.4715 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -177.7786 calculate D2E/DX2 analytically ! ! D57 D(14,15,20,21) 2.7627 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 1.1897 calculate D2E/DX2 analytically ! ! D59 D(16,15,20,21) -178.269 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -0.1949 calculate D2E/DX2 analytically ! ! D61 D(15,16,17,27) -179.9116 calculate D2E/DX2 analytically ! ! D62 D(28,16,17,18) -179.2302 calculate D2E/DX2 analytically ! ! D63 D(28,16,17,27) 1.0531 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,19) 0.3456 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,23) 179.0381 calculate D2E/DX2 analytically ! ! D66 D(27,17,18,19) -179.9383 calculate D2E/DX2 analytically ! ! D67 D(27,17,18,23) -1.2457 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,20) 0.2771 calculate D2E/DX2 analytically ! ! D69 D(17,18,19,22) 179.6024 calculate D2E/DX2 analytically ! ! D70 D(23,18,19,20) -178.4089 calculate D2E/DX2 analytically ! ! D71 D(23,18,19,22) 0.9164 calculate D2E/DX2 analytically ! ! D72 D(17,18,23,24) -81.0795 calculate D2E/DX2 analytically ! ! D73 D(17,18,23,25) 38.4068 calculate D2E/DX2 analytically ! ! D74 D(17,18,23,26) 159.0403 calculate D2E/DX2 analytically ! ! D75 D(19,18,23,24) 97.5683 calculate D2E/DX2 analytically ! ! D76 D(19,18,23,25) -142.9455 calculate D2E/DX2 analytically ! ! D77 D(19,18,23,26) -22.3119 calculate D2E/DX2 analytically ! ! D78 D(18,19,20,15) -1.0541 calculate D2E/DX2 analytically ! ! D79 D(18,19,20,21) 178.4039 calculate D2E/DX2 analytically ! ! D80 D(22,19,20,15) 179.6191 calculate D2E/DX2 analytically ! ! D81 D(22,19,20,21) -0.9229 calculate D2E/DX2 analytically ! ! D82 D(14,29,30,31) -65.4546 calculate D2E/DX2 analytically ! ! D83 D(14,29,30,32) 55.3452 calculate D2E/DX2 analytically ! ! D84 D(14,29,30,33) 175.8374 calculate D2E/DX2 analytically ! ! D85 D(34,29,30,31) 113.058 calculate D2E/DX2 analytically ! ! D86 D(34,29,30,32) -126.1422 calculate D2E/DX2 analytically ! ! D87 D(34,29,30,33) -5.65 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.040394 -0.242712 -0.007124 2 8 0 0.029795 -0.129599 1.399371 3 6 0 1.238985 -0.028858 2.030692 4 6 0 2.481573 -0.023499 1.414717 5 6 0 3.646410 0.090124 2.185295 6 6 0 3.542403 0.207828 3.566084 7 6 0 2.292628 0.206517 4.186518 8 6 0 1.139620 0.087259 3.428312 9 8 0 -0.078218 0.089043 4.024690 10 1 0 -0.745670 0.004536 3.324780 11 1 0 2.194172 0.298628 5.262908 12 1 0 4.441739 0.300545 4.167434 13 6 0 4.998171 0.044281 1.495507 14 7 0 6.037926 0.825899 2.160690 15 6 0 6.985166 0.145064 2.987406 16 6 0 7.201722 0.536964 4.310756 17 6 0 8.102795 -0.162096 5.102757 18 6 0 8.807023 -1.264336 4.610349 19 6 0 8.583932 -1.642761 3.287109 20 6 0 7.693070 -0.942675 2.479191 21 1 0 7.554306 -1.239555 1.443270 22 1 0 9.122215 -2.492299 2.874379 23 6 0 9.797366 -1.998151 5.478033 24 1 0 10.760173 -1.475742 5.502233 25 1 0 9.440322 -2.073742 6.509260 26 1 0 9.978426 -3.010072 5.105821 27 1 0 8.259665 0.153911 6.131252 28 1 0 6.673465 1.397192 4.705512 29 6 0 6.053095 2.210616 2.098132 30 6 0 5.028135 2.854313 1.182634 31 1 0 5.225317 2.595372 0.136980 32 1 0 4.008941 2.540814 1.424832 33 1 0 5.122310 3.932418 1.304356 34 8 0 6.857605 2.879069 2.717128 35 1 0 5.350133 -0.990136 1.459753 36 1 0 4.892688 0.370044 0.454913 37 1 0 2.560758 -0.103842 0.334292 38 1 0 -1.001914 -0.315597 -0.316985 39 1 0 0.499575 0.639313 -0.468956 40 1 0 0.581331 -1.142122 -0.324235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411076 0.000000 3 C 2.373826 1.367792 0.000000 4 C 2.833557 2.454120 1.386895 0.000000 5 C 4.233300 3.707540 2.415316 1.401265 0.000000 6 C 5.023432 4.140883 2.778342 2.409824 1.389694 7 C 4.781318 3.605770 2.411048 2.787739 2.418919 8 C 3.622071 2.322787 1.405950 2.422327 2.798052 9 O 4.047179 2.636622 2.392688 3.657479 4.154062 10 H 3.432290 2.080034 2.369522 3.750230 4.538295 11 H 5.718833 4.449137 3.386273 3.872330 3.409424 12 H 6.090476 5.226131 3.864169 3.394805 2.146090 13 C 5.188432 4.972347 3.797796 2.518807 1.518278 14 N 6.466200 6.131086 4.876202 3.731702 2.502263 15 C 7.572809 7.139641 5.827876 4.773271 3.434195 16 C 8.398607 7.768977 6.408828 5.566054 4.166233 17 C 9.545664 8.881973 7.521118 6.724506 5.332407 18 C 9.960852 9.414761 8.090503 7.194655 5.860664 19 C 9.263053 8.889683 7.624402 6.585335 5.347523 20 C 8.076829 7.781573 6.533868 5.397934 4.186706 21 H 7.717267 7.606062 6.457099 5.216534 4.194079 22 H 9.789953 9.509474 8.302148 7.233513 6.093290 23 C 11.329917 10.748600 9.434413 8.598291 7.282670 24 H 12.115570 11.566614 10.237093 9.346229 8.003726 25 H 11.583375 10.883413 9.565618 8.864652 7.546417 26 H 11.513687 11.000462 9.732517 8.873933 7.631194 27 H 10.266128 9.497464 8.132523 7.460799 6.070977 28 H 8.300353 7.576279 6.222689 5.515401 4.150059 29 C 6.826676 6.499616 5.309938 4.267797 3.208772 30 C 5.990380 5.825299 4.836273 3.849759 3.248882 31 H 5.912607 6.001046 5.134547 4.002403 3.600668 32 H 5.054492 4.792219 3.826609 2.984738 2.591451 33 H 6.706532 6.514808 5.594594 4.757620 4.209223 34 O 7.977559 7.576777 6.363656 5.410252 4.286355 35 H 5.559110 5.389820 4.260465 3.027384 2.143839 36 H 4.912608 4.978893 3.998968 2.624800 2.150764 37 H 2.547172 2.746057 2.151855 1.086298 2.154640 38 H 1.089831 2.011193 3.258134 3.901127 5.294613 39 H 1.096405 2.074262 2.690989 2.813514 4.153219 40 H 1.096408 2.073695 2.686550 2.808237 4.148600 6 7 8 9 10 6 C 0.000000 7 C 1.395306 0.000000 8 C 2.409748 1.385109 0.000000 9 O 3.651483 2.379264 1.356024 0.000000 10 H 4.299666 3.164592 1.889942 0.970829 0.000000 11 H 2.169144 1.084801 2.126617 2.596317 3.533483 12 H 1.085828 2.151252 3.390543 4.527153 5.263734 13 C 2.536395 3.819402 4.315785 5.671728 6.028228 14 N 2.929980 4.302892 5.113302 6.436201 6.931589 15 C 3.491622 4.843714 5.862435 7.139362 7.739470 16 C 3.748797 4.921772 6.142477 7.299315 8.026000 17 C 4.826529 5.893506 7.166014 8.255560 9.026866 18 C 5.565427 6.691815 7.874839 9.006783 9.721969 19 C 5.377687 6.618857 7.643997 8.864311 9.473990 20 C 4.442188 5.779307 6.701441 7.990365 8.533732 21 H 4.764097 6.107519 6.844635 8.166047 8.601014 22 H 6.237263 7.459798 8.407306 9.624683 10.188828 23 C 6.902641 7.927778 9.138209 10.197831 10.945450 24 H 7.660240 8.732721 9.964896 11.049995 11.803260 25 H 6.975192 7.853932 9.113936 10.072405 10.872654 26 H 7.358537 8.382307 9.514831 10.578727 11.281233 27 H 5.369874 6.276168 7.616126 8.600122 9.433698 28 H 3.537857 4.569332 5.828431 6.910861 7.673949 29 C 3.531234 4.745406 5.515456 6.767991 7.252218 30 C 3.859031 4.849448 5.274486 6.465203 6.785783 31 H 4.504589 5.541305 5.815188 7.037291 7.247565 32 H 3.200851 4.002698 4.273976 5.429118 5.713917 33 H 4.635093 5.495116 5.929439 7.015500 7.344628 34 O 4.341293 5.490051 6.402760 7.589441 8.151195 35 H 3.023183 4.267970 4.771208 6.100043 6.451861 36 H 3.395433 4.551036 4.796518 6.126351 6.337256 37 H 3.391938 3.873998 3.410148 4.540973 4.459510 38 H 6.000251 5.604298 4.333094 4.457252 3.664778 39 H 5.072133 5.007573 3.987871 4.563934 4.043020 40 H 5.071972 5.009417 3.988066 4.567705 4.048588 11 12 13 14 15 11 H 0.000000 12 H 2.500325 0.000000 13 C 4.703235 2.741256 0.000000 14 N 4.967517 2.617410 1.460988 0.000000 15 C 5.306139 2.808142 2.486778 1.429776 0.000000 16 C 5.102838 2.773796 3.608877 2.461846 1.397046 17 C 5.928722 3.806862 4.763773 3.727677 2.412085 18 C 6.826309 4.658405 5.091372 4.247094 2.817715 19 C 6.964324 4.659311 4.348980 3.720920 2.417063 20 C 6.287114 3.868710 3.033842 2.443112 1.393767 21 H 6.759192 4.413734 2.860907 2.660865 2.150685 22 H 7.841692 5.601681 5.034209 4.586134 3.396386 23 C 7.945441 5.973644 6.562340 5.754426 4.324935 24 H 8.751116 6.697723 7.180876 6.226000 4.816850 25 H 7.725816 6.008929 7.025414 6.236528 4.832634 26 H 8.459716 6.518870 6.867779 6.238270 4.837580 27 H 6.129043 4.295887 5.669170 4.599245 3.392372 28 H 4.645600 2.544163 3.865373 2.684475 2.148691 29 C 5.344417 3.244510 2.483753 1.386212 2.434352 30 C 5.586727 3.971728 2.827555 2.467941 3.798316 31 H 6.382634 4.703699 2.899182 2.808339 4.150423 32 H 4.801210 3.567630 2.686308 2.756665 4.127853 33 H 6.119523 4.674494 3.894812 3.349943 4.543891 34 O 5.906546 3.819501 3.603592 2.279693 2.750292 35 H 5.107347 3.134099 1.093240 2.064548 2.509131 36 H 5.513974 3.740454 1.095483 2.104530 3.292810 37 H 4.958591 4.288892 2.703950 4.036192 5.164916 38 H 6.459678 7.079760 6.278189 7.549916 8.655903 39 H 5.986818 6.095205 4.944750 6.133775 7.365705 40 H 5.991092 6.095829 4.922143 6.310499 7.323450 16 17 18 19 20 16 C 0.000000 17 C 1.388483 0.000000 18 C 2.431343 1.397618 0.000000 19 C 2.776609 2.391744 1.394252 0.000000 20 C 2.405282 2.767721 2.426148 1.391577 0.000000 21 H 3.391579 3.854037 3.405922 2.149987 1.086519 22 H 3.863665 3.381528 2.149612 1.087111 2.144753 23 C 3.811393 2.526559 1.507362 2.529600 3.812499 24 H 4.258307 2.991137 2.157531 3.109774 4.339362 25 H 4.081733 2.724265 2.159182 3.361757 4.535820 26 H 4.574241 3.410127 2.159924 2.668683 4.049219 27 H 2.140135 1.087322 2.150388 3.379693 3.855007 28 H 1.083919 2.152247 3.412456 3.860449 3.386898 29 C 3.002691 4.342672 5.096140 4.761020 3.574628 30 C 4.458669 5.824056 6.556866 6.107060 4.816644 31 H 5.056048 6.367296 6.909197 6.258225 4.908517 32 H 4.747401 6.131272 6.902773 6.473092 5.178723 33 H 4.989138 6.330576 7.177252 6.855418 5.635209 34 O 2.853686 4.060839 4.955030 4.873605 3.919227 35 H 3.726746 4.640504 4.685246 3.771287 2.555555 36 H 4.497446 5.673659 5.938085 5.069319 3.696359 37 H 6.145034 7.311349 7.658148 6.882298 5.625377 38 H 9.457404 10.596834 11.017893 10.326630 9.155030 39 H 8.232551 9.460190 9.921538 9.201778 7.933513 40 H 8.254214 9.326581 9.593074 8.793979 7.646948 21 22 23 24 25 21 H 0.000000 22 H 2.464909 0.000000 23 C 4.678258 2.734781 0.000000 24 H 5.177696 3.259127 1.095670 0.000000 25 H 5.469659 3.672702 1.093903 1.764572 0.000000 26 H 4.735543 2.445511 1.093302 1.767042 1.770850 27 H 4.941300 4.284115 2.724443 3.050241 2.549369 28 H 4.286087 4.947481 4.678023 5.058626 4.791283 29 C 3.819183 5.669168 6.569400 6.879950 7.020476 30 C 4.817596 6.943324 8.046268 8.382396 8.492707 31 H 4.673035 6.968756 8.398270 8.717485 8.953930 32 H 5.182774 7.319767 8.398602 8.850822 8.754738 33 H 5.716923 7.729243 8.628290 8.868814 9.044900 34 O 4.367055 5.831362 6.328670 6.476976 6.751373 35 H 2.218301 4.299565 6.077874 6.770966 6.587972 36 H 3.263720 5.651169 7.409180 7.956741 7.956644 37 H 5.239771 7.430309 9.078269 9.788775 9.451938 38 H 8.784139 10.836089 12.370839 13.174062 12.598769 39 H 7.546919 9.763955 11.347767 12.058541 11.661609 40 H 7.194161 9.219589 10.924029 11.733194 11.227034 26 27 28 29 30 26 H 0.000000 27 H 3.743853 0.000000 28 H 5.523314 2.468706 0.000000 29 C 7.190967 5.036371 2.800883 0.000000 30 C 8.619037 6.497983 4.152227 1.517573 0.000000 31 H 8.871440 7.148377 4.940066 2.163186 1.095136 32 H 8.944092 6.776160 4.378404 2.177368 1.093479 33 H 9.286074 6.886148 4.516782 2.112119 1.089034 34 O 7.080068 4.587865 2.486672 1.215410 2.387938 35 H 6.228568 5.621131 4.240931 3.338637 3.867851 36 H 7.675992 6.603337 4.721630 2.726613 2.592203 37 H 9.286305 8.133186 6.186682 4.545797 3.944403 38 H 12.539334 11.295000 9.331161 7.873226 6.975577 39 H 11.586405 10.198890 8.091132 6.316686 5.304888 40 H 11.012727 10.114832 8.298227 6.859222 6.165729 31 32 33 34 35 31 H 0.000000 32 H 1.772317 0.000000 33 H 1.777940 1.786243 0.000000 34 O 3.066270 3.146320 2.473200 0.000000 35 H 3.823765 3.777251 4.930273 4.338688 0.000000 36 H 2.272402 2.536532 3.669440 3.908161 1.751870 37 H 3.797969 3.206356 4.877907 5.747918 3.135728 38 H 6.888993 6.025088 7.627614 9.010204 6.630256 39 H 5.150337 4.417895 5.946332 7.456017 5.468358 40 H 5.978979 5.326516 7.001697 8.050558 5.093838 36 37 38 39 40 36 H 0.000000 37 H 2.382649 0.000000 38 H 5.984335 3.627896 0.000000 39 H 4.497276 2.333659 1.785893 0.000000 40 H 4.634816 2.330196 1.786018 1.789173 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.217209 0.417990 1.633959 2 8 0 4.852335 -0.462179 0.593140 3 6 0 3.530350 -0.510197 0.245426 4 6 0 2.509390 0.231897 0.820244 5 6 0 1.192901 0.086735 0.362719 6 6 0 0.924930 -0.796883 -0.675868 7 6 0 1.951911 -1.541075 -1.257562 8 6 0 3.253186 -1.405140 -0.802885 9 8 0 4.256438 -2.122641 -1.366336 10 1 0 5.079800 -1.877334 -0.914220 11 1 0 1.759689 -2.234129 -2.069670 12 1 0 -0.092805 -0.909880 -1.037074 13 6 0 0.083061 0.871888 1.038705 14 7 0 -1.025697 1.225219 0.155360 15 6 0 -2.219427 0.439818 0.204480 16 6 0 -2.754432 -0.133749 -0.951602 17 6 0 -3.896056 -0.919994 -0.871614 18 6 0 -4.533211 -1.161791 0.348592 19 6 0 -3.990785 -0.580719 1.494048 20 6 0 -2.854493 0.219670 1.425469 21 1 0 -2.464270 0.683387 2.327254 22 1 0 -4.468471 -0.745683 2.456552 23 6 0 -5.784124 -2.000326 0.413526 24 1 0 -6.666644 -1.409673 0.143748 25 1 0 -5.731159 -2.844588 -0.280044 26 1 0 -5.945143 -2.396438 1.419745 27 1 0 -4.299894 -1.360857 -1.779812 28 1 0 -2.280484 0.053351 -1.908287 29 6 0 -0.900619 2.223379 -0.798377 30 6 0 0.388566 3.023527 -0.770212 31 1 0 0.463065 3.606470 0.153882 32 1 0 1.270641 2.381023 -0.839701 33 1 0 0.360411 3.706144 -1.618290 34 8 0 -1.781442 2.469697 -1.598814 35 1 0 -0.335730 0.275839 1.853883 36 1 0 0.497762 1.775317 1.499054 37 1 0 2.722214 0.930815 1.624149 38 1 0 6.293830 0.309832 1.764032 39 1 0 4.981884 1.456165 1.371433 40 1 0 4.706395 0.154494 2.567634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5679117 0.1504291 0.1387867 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1620.2066058469 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.61D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/200901/Gau-16794.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(RM062X) = -939.278096985 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 353 NBasis= 353 NAE= 76 NBE= 76 NFC= 0 NFV= 0 NROrb= 353 NOA= 76 NOB= 76 NVA= 277 NVB= 277 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 41 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 1.40D+02 5.07D+00. AX will form 24 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 123 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.47D+01 4.58D-01. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 121 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 2.02D-01 5.07D-02. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 120 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.22D-03 2.20D-03. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 120 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 4.98D-06 1.54D-04. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 120 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.53D-08 7.71D-06. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 64 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 4.40D-11 3.84D-07. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 3 vectors produced by pass 7 Test12= 2.11D-14 1.00D-09 XBig12= 1.11D-13 1.95D-08. 3 vectors produced by pass 8 Test12= 2.11D-14 1.00D-09 XBig12= 4.55D-16 1.44D-09. 1 vectors produced by pass 9 Test12= 2.11D-14 1.00D-09 XBig12= 3.71D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 798 with 123 vectors. Isotropic polarizability for W= 0.000000 189.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68899 -19.66311 -19.59849 -14.78848 -10.64686 Alpha occ. eigenvalues -- -10.61518 -10.61483 -10.60923 -10.59508 -10.58473 Alpha occ. eigenvalues -- -10.55943 -10.55861 -10.55308 -10.54883 -10.54822 Alpha occ. eigenvalues -- -10.54744 -10.54608 -10.54421 -10.54338 -10.54272 Alpha occ. eigenvalues -- -10.53957 -1.21223 -1.17277 -1.15252 -1.05014 Alpha occ. eigenvalues -- -0.96280 -0.95144 -0.87752 -0.86172 -0.85372 Alpha occ. eigenvalues -- -0.83822 -0.82743 -0.80887 -0.78063 -0.76255 Alpha occ. eigenvalues -- -0.69764 -0.69578 -0.67828 -0.67538 -0.63637 Alpha occ. eigenvalues -- -0.62897 -0.60266 -0.56958 -0.56674 -0.56373 Alpha occ. eigenvalues -- -0.55580 -0.55183 -0.53301 -0.52220 -0.51700 Alpha occ. eigenvalues -- -0.51063 -0.50214 -0.49741 -0.49000 -0.48462 Alpha occ. eigenvalues -- -0.48211 -0.47611 -0.46626 -0.45944 -0.45630 Alpha occ. eigenvalues -- -0.44984 -0.44655 -0.42773 -0.42152 -0.42099 Alpha occ. eigenvalues -- -0.41106 -0.40533 -0.40422 -0.39551 -0.38776 Alpha occ. eigenvalues -- -0.32528 -0.31744 -0.29779 -0.29670 -0.26776 Alpha occ. eigenvalues -- -0.25752 Alpha virt. eigenvalues -- 0.02812 0.03543 0.04057 0.04650 0.08482 Alpha virt. eigenvalues -- 0.11634 0.12823 0.13791 0.14424 0.16112 Alpha virt. eigenvalues -- 0.16454 0.17077 0.17631 0.18961 0.19568 Alpha virt. eigenvalues -- 0.19626 0.19844 0.20362 0.20552 0.21254 Alpha virt. eigenvalues -- 0.22268 0.22505 0.22809 0.23589 0.24465 Alpha virt. eigenvalues -- 0.25444 0.25669 0.26688 0.27532 0.27930 Alpha virt. eigenvalues -- 0.28508 0.30352 0.32110 0.33706 0.35656 Alpha virt. eigenvalues -- 0.36385 0.37673 0.38300 0.39286 0.39765 Alpha virt. eigenvalues -- 0.40969 0.42312 0.43621 0.44942 0.51042 Alpha virt. eigenvalues -- 0.53142 0.53456 0.55003 0.55194 0.56729 Alpha virt. eigenvalues -- 0.56805 0.57483 0.57730 0.58370 0.58538 Alpha virt. eigenvalues -- 0.59644 0.59949 0.60730 0.61677 0.62632 Alpha virt. eigenvalues -- 0.64089 0.64531 0.64738 0.65223 0.65615 Alpha virt. eigenvalues -- 0.66263 0.66822 0.67127 0.67970 0.68826 Alpha virt. eigenvalues -- 0.69616 0.70333 0.71790 0.72735 0.73112 Alpha virt. eigenvalues -- 0.74925 0.75442 0.76893 0.77048 0.78318 Alpha virt. eigenvalues -- 0.78514 0.78891 0.80156 0.80646 0.81315 Alpha virt. eigenvalues -- 0.82037 0.84454 0.85069 0.87893 0.88408 Alpha virt. eigenvalues -- 0.89319 0.90037 0.90713 0.91097 0.91985 Alpha virt. eigenvalues -- 0.92608 0.93030 0.93821 0.94294 0.95327 Alpha virt. eigenvalues -- 0.96710 0.97011 0.97291 0.98035 0.98975 Alpha virt. eigenvalues -- 0.99464 0.99924 1.00413 1.01552 1.02232 Alpha virt. eigenvalues -- 1.03019 1.03175 1.04501 1.05449 1.05706 Alpha virt. eigenvalues -- 1.06352 1.07540 1.09354 1.10367 1.11074 Alpha virt. eigenvalues -- 1.12743 1.13498 1.14928 1.16646 1.17252 Alpha virt. eigenvalues -- 1.17396 1.17865 1.19779 1.21100 1.22853 Alpha virt. eigenvalues -- 1.24212 1.27419 1.28890 1.29368 1.30576 Alpha virt. eigenvalues -- 1.31901 1.33694 1.35757 1.37947 1.38970 Alpha virt. eigenvalues -- 1.39369 1.40359 1.43128 1.45183 1.45414 Alpha virt. eigenvalues -- 1.46336 1.48760 1.48996 1.49954 1.51600 Alpha virt. eigenvalues -- 1.52574 1.52818 1.54002 1.55413 1.55842 Alpha virt. eigenvalues -- 1.56711 1.57341 1.63237 1.69879 1.70674 Alpha virt. eigenvalues -- 1.72407 1.74141 1.75355 1.78596 1.79489 Alpha virt. eigenvalues -- 1.80716 1.82356 1.83126 1.84270 1.86365 Alpha virt. eigenvalues -- 1.86579 1.87043 1.88188 1.89511 1.90007 Alpha virt. eigenvalues -- 1.91242 1.92531 1.93869 1.94223 1.95556 Alpha virt. eigenvalues -- 1.96546 1.97663 1.99328 2.00094 2.01319 Alpha virt. eigenvalues -- 2.01674 2.03776 2.04735 2.06050 2.06579 Alpha virt. eigenvalues -- 2.07334 2.09193 2.11053 2.11536 2.13509 Alpha virt. eigenvalues -- 2.14848 2.16054 2.17461 2.17726 2.18542 Alpha virt. eigenvalues -- 2.20182 2.21210 2.25087 2.26217 2.27425 Alpha virt. eigenvalues -- 2.27842 2.28129 2.32081 2.32706 2.33734 Alpha virt. eigenvalues -- 2.33760 2.34655 2.35142 2.35990 2.36380 Alpha virt. eigenvalues -- 2.37493 2.38935 2.40245 2.43213 2.44509 Alpha virt. eigenvalues -- 2.46911 2.48532 2.49009 2.49652 2.53126 Alpha virt. eigenvalues -- 2.54972 2.60406 2.62246 2.63112 2.64718 Alpha virt. eigenvalues -- 2.64941 2.66453 2.67360 2.69912 2.70943 Alpha virt. eigenvalues -- 2.72256 2.72735 2.75311 2.78028 2.79682 Alpha virt. eigenvalues -- 2.82688 2.84794 2.86591 2.88484 2.90931 Alpha virt. eigenvalues -- 2.93673 2.94620 2.97304 3.01423 3.06570 Alpha virt. eigenvalues -- 3.07348 3.09456 3.25605 3.27549 3.44325 Alpha virt. eigenvalues -- 3.45553 3.96959 4.06473 4.12090 4.12842 Alpha virt. eigenvalues -- 4.14084 4.16007 4.18877 4.21082 4.23827 Alpha virt. eigenvalues -- 4.26931 4.28346 4.30568 4.36558 4.38449 Alpha virt. eigenvalues -- 4.42892 4.46581 4.49848 4.57390 4.61330 Alpha virt. eigenvalues -- 4.79069 4.97994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908189 0.229509 -0.047144 -0.005152 0.000128 0.000023 2 O 0.229509 8.324470 0.242152 -0.067208 0.003339 0.000240 3 C -0.047144 0.242152 4.742515 0.462192 -0.004125 -0.040525 4 C -0.005152 -0.067208 0.462192 5.184500 0.497810 -0.050738 5 C 0.000128 0.003339 -0.004125 0.497810 4.793371 0.579957 6 C 0.000023 0.000240 -0.040525 -0.050738 0.579957 4.934537 7 C -0.000150 0.003319 -0.053015 -0.046804 -0.025264 0.524003 8 C 0.004376 -0.058244 0.478775 -0.041307 -0.032464 -0.029104 9 O 0.000190 -0.011186 -0.070717 0.005506 0.000001 0.003277 10 H -0.000960 0.023431 -0.012420 0.001354 -0.000089 -0.000139 11 H 0.000003 -0.000056 0.006685 0.000247 0.003467 -0.035876 12 H 0.000000 0.000002 0.000376 0.005987 -0.041009 0.357540 13 C -0.000011 -0.000045 0.004016 -0.045925 0.332484 -0.057545 14 N 0.000000 0.000000 -0.000060 0.002595 -0.068400 -0.003519 15 C 0.000000 0.000000 0.000003 -0.000131 -0.002211 0.000935 16 C 0.000000 0.000000 -0.000001 -0.000004 0.000349 -0.003773 17 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000107 18 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000004 19 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000006 20 C 0.000000 0.000000 0.000001 -0.000016 0.000099 0.000256 21 H 0.000000 0.000000 0.000000 0.000000 0.000302 0.000004 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000077 -0.000334 29 C 0.000000 0.000000 -0.000008 0.000118 0.000279 0.001798 30 C -0.000001 0.000000 -0.000007 -0.002058 -0.007676 -0.001240 31 H 0.000000 0.000000 -0.000006 -0.000025 0.000068 0.000070 32 H -0.000002 -0.000002 -0.000202 0.003431 0.007947 0.000980 33 H 0.000000 0.000000 0.000001 0.000033 0.000113 0.000004 34 O 0.000000 0.000000 0.000000 -0.000004 -0.000122 -0.000030 35 H 0.000000 0.000000 -0.000160 -0.000814 -0.032911 -0.002475 36 H -0.000003 0.000000 0.000388 -0.001945 -0.056581 0.004268 37 H 0.006156 -0.006530 -0.038167 0.355039 -0.036556 0.004965 38 H 0.391867 -0.032266 0.003067 0.000181 0.000004 0.000000 39 H 0.375812 -0.037207 -0.003943 0.004276 -0.000076 -0.000003 40 H 0.376052 -0.037165 -0.004024 0.004365 -0.000167 -0.000007 7 8 9 10 11 12 1 C -0.000150 0.004376 0.000190 -0.000960 0.000003 0.000000 2 O 0.003319 -0.058244 -0.011186 0.023431 -0.000056 0.000002 3 C -0.053015 0.478775 -0.070717 -0.012420 0.006685 0.000376 4 C -0.046804 -0.041307 0.005506 0.001354 0.000247 0.005987 5 C -0.025264 -0.032464 0.000001 -0.000089 0.003467 -0.041009 6 C 0.524003 -0.029104 0.003277 -0.000139 -0.035876 0.357540 7 C 4.941598 0.580829 -0.057009 0.005089 0.355563 -0.035537 8 C 0.580829 4.558121 0.296770 -0.034297 -0.031041 0.003854 9 O -0.057009 0.296770 8.259183 0.253173 -0.001530 -0.000050 10 H 0.005089 -0.034297 0.253173 0.316551 -0.000265 0.000004 11 H 0.355563 -0.031041 -0.001530 -0.000265 0.528107 -0.004521 12 H -0.035537 0.003854 -0.000050 0.000004 -0.004521 0.543251 13 C 0.005062 0.000701 0.000001 0.000000 -0.000152 -0.010663 14 N 0.000232 -0.000019 0.000000 0.000000 0.000009 0.000485 15 C 0.000057 0.000000 0.000000 0.000000 -0.000001 0.003301 16 C 0.000050 0.000001 0.000000 0.000000 -0.000005 0.006672 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000155 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000077 20 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000006 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 28 H -0.000013 0.000000 0.000000 0.000000 -0.000001 0.002100 29 C -0.000057 -0.000007 0.000000 0.000000 0.000001 0.000388 30 C 0.000037 0.000032 0.000000 0.000000 0.000000 -0.000100 31 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000002 32 H -0.000266 -0.000043 0.000000 0.000000 -0.000001 0.000105 33 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000001 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000132 35 H -0.000055 0.000031 0.000000 0.000000 0.000002 0.000406 36 H -0.000052 -0.000021 0.000000 0.000000 0.000002 0.000077 37 H 0.000492 0.002285 -0.000044 -0.000012 0.000015 -0.000155 38 H 0.000005 0.000032 0.000006 -0.000107 0.000000 0.000000 39 H -0.000009 -0.000215 -0.000016 0.000077 0.000000 0.000000 40 H -0.000007 -0.000187 -0.000017 0.000080 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 2 O -0.000045 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.004016 -0.000060 0.000003 -0.000001 0.000000 0.000000 4 C -0.045925 0.002595 -0.000131 -0.000004 0.000000 0.000000 5 C 0.332484 -0.068400 -0.002211 0.000349 -0.000001 0.000003 6 C -0.057545 -0.003519 0.000935 -0.003773 -0.000107 0.000004 7 C 0.005062 0.000232 0.000057 0.000050 0.000000 0.000000 8 C 0.000701 -0.000019 0.000000 0.000001 0.000000 0.000000 9 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000152 0.000009 -0.000001 -0.000005 0.000000 0.000000 12 H -0.010663 0.000485 0.003301 0.006672 0.000155 -0.000002 13 C 5.070644 0.267049 -0.034574 0.003536 -0.000114 -0.000013 14 N 0.267049 7.357607 0.202496 -0.066200 0.005552 0.000488 15 C -0.034574 0.202496 4.592248 0.565020 -0.021647 -0.028288 16 C 0.003536 -0.066200 0.565020 4.918548 0.518631 -0.035002 17 C -0.000114 0.005552 -0.021647 0.518631 4.960589 0.562305 18 C -0.000013 0.000488 -0.028288 -0.035002 0.562305 4.657068 19 C 0.000153 0.004918 -0.025854 -0.048963 -0.027612 0.580042 20 C -0.009331 -0.061674 0.571772 -0.053823 -0.050287 -0.038915 21 H 0.001160 -0.005889 -0.040024 0.005223 0.000466 0.003339 22 H -0.000003 -0.000121 0.003281 0.000514 0.005346 -0.040246 23 C 0.000000 0.000001 0.000417 0.006041 -0.063374 0.347903 24 H 0.000000 0.000000 0.000040 -0.000157 -0.002485 -0.028231 25 H 0.000000 0.000000 0.000010 0.000162 -0.002901 -0.031515 26 H 0.000000 0.000000 0.000003 -0.000144 0.003331 -0.032846 27 H 0.000002 -0.000117 0.003048 -0.033907 0.363739 -0.044079 28 H -0.000098 -0.009900 -0.032638 0.359072 -0.033366 0.003096 29 C -0.032563 0.230944 -0.018021 -0.002265 0.000125 0.000017 30 C -0.000877 -0.132477 0.006313 0.000204 -0.000002 0.000000 31 H -0.002740 0.001700 -0.000299 -0.000001 0.000000 0.000000 32 H -0.002668 0.001069 -0.000226 0.000013 0.000000 0.000000 33 H 0.000254 0.004672 -0.000084 -0.000005 0.000000 0.000000 34 O 0.003072 -0.106224 0.003592 -0.003793 -0.000241 0.000017 35 H 0.374984 -0.037488 -0.003521 0.000251 -0.000035 -0.000010 36 H 0.380325 -0.037005 0.003248 -0.000181 0.000004 0.000000 37 H -0.007119 0.000126 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000016 0.000000 0.000000 0.000000 0.000000 5 C -0.000002 0.000099 0.000302 0.000000 0.000000 0.000000 6 C 0.000006 0.000256 0.000004 0.000000 0.000000 0.000000 7 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000077 0.000006 0.000012 0.000000 0.000000 0.000000 13 C 0.000153 -0.009331 0.001160 -0.000003 0.000000 0.000000 14 N 0.004918 -0.061674 -0.005889 -0.000121 0.000001 0.000000 15 C -0.025854 0.571772 -0.040024 0.003281 0.000417 0.000040 16 C -0.048963 -0.053823 0.005223 0.000514 0.006041 -0.000157 17 C -0.027612 -0.050287 0.000466 0.005346 -0.063374 -0.002485 18 C 0.580042 -0.038915 0.003339 -0.040246 0.347903 -0.028231 19 C 4.937020 0.518329 -0.032401 0.361658 -0.058686 -0.001322 20 C 0.518329 4.959564 0.356366 -0.036390 0.006713 -0.000176 21 H -0.032401 0.356366 0.553895 -0.004753 -0.000162 0.000002 22 H 0.361658 -0.036390 -0.004753 0.558260 -0.007683 0.000344 23 C -0.058686 0.006713 -0.000162 -0.007683 5.199040 0.371821 24 H -0.001322 -0.000176 0.000002 0.000344 0.371821 0.529846 25 H 0.002428 -0.000160 0.000002 0.000025 0.375255 -0.028551 26 H -0.002659 0.000227 -0.000006 0.004681 0.375635 -0.026850 27 H 0.005100 0.000684 0.000018 -0.000169 -0.006716 0.000594 28 H 0.000471 0.005063 -0.000147 0.000015 -0.000145 0.000000 29 C -0.000058 0.002141 0.000019 0.000001 0.000000 0.000000 30 C 0.000001 -0.000259 -0.000012 0.000000 0.000000 0.000000 31 H 0.000000 0.000029 0.000001 0.000000 0.000000 0.000000 32 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 34 O -0.000020 -0.000146 -0.000007 0.000000 0.000000 0.000000 35 H -0.000068 0.005153 0.002435 0.000019 0.000000 0.000000 36 H -0.000011 0.000209 -0.000310 0.000000 0.000000 0.000000 37 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000008 -0.000007 4 C 0.000000 0.000000 0.000000 0.000000 0.000118 -0.002058 5 C 0.000000 0.000000 0.000000 0.000077 0.000279 -0.007676 6 C 0.000000 0.000000 -0.000002 -0.000334 0.001798 -0.001240 7 C 0.000000 0.000000 0.000000 -0.000013 -0.000057 0.000037 8 C 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000032 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 12 H 0.000000 0.000000 0.000002 0.002100 0.000388 -0.000100 13 C 0.000000 0.000000 0.000002 -0.000098 -0.032563 -0.000877 14 N 0.000000 0.000000 -0.000117 -0.009900 0.230944 -0.132477 15 C 0.000010 0.000003 0.003048 -0.032638 -0.018021 0.006313 16 C 0.000162 -0.000144 -0.033907 0.359072 -0.002265 0.000204 17 C -0.002901 0.003331 0.363739 -0.033366 0.000125 -0.000002 18 C -0.031515 -0.032846 -0.044079 0.003096 0.000017 0.000000 19 C 0.002428 -0.002659 0.005100 0.000471 -0.000058 0.000001 20 C -0.000160 0.000227 0.000684 0.005063 0.002141 -0.000259 21 H 0.000002 -0.000006 0.000018 -0.000147 0.000019 -0.000012 22 H 0.000025 0.004681 -0.000169 0.000015 0.000001 0.000000 23 C 0.375255 0.375635 -0.006716 -0.000145 0.000000 0.000000 24 H -0.028551 -0.026850 0.000594 0.000000 0.000000 0.000000 25 H 0.533231 -0.025295 0.003439 -0.000003 0.000000 0.000000 26 H -0.025295 0.534353 0.000034 0.000002 0.000000 0.000000 27 H 0.003439 0.000034 0.553822 -0.004227 -0.000010 0.000000 28 H -0.000003 0.000002 -0.004227 0.515175 0.004796 0.000006 29 C 0.000000 0.000000 -0.000010 0.004796 4.322556 0.360139 30 C 0.000000 0.000000 0.000000 0.000006 0.360139 5.363046 31 H 0.000000 0.000000 0.000000 0.000003 -0.022120 0.358653 32 H 0.000000 0.000000 0.000000 -0.000020 -0.019717 0.352911 33 H 0.000000 0.000000 0.000000 0.000011 -0.023570 0.365879 34 O 0.000000 0.000000 -0.000008 0.005484 0.614166 -0.085418 35 H 0.000000 0.000000 0.000000 0.000016 0.003137 -0.000128 36 H 0.000000 0.000000 0.000000 -0.000010 -0.005509 0.004104 37 H 0.000000 0.000000 0.000000 0.000000 -0.000011 0.000004 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.000003 2 O 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 3 C -0.000006 -0.000202 0.000001 0.000000 -0.000160 0.000388 4 C -0.000025 0.003431 0.000033 -0.000004 -0.000814 -0.001945 5 C 0.000068 0.007947 0.000113 -0.000122 -0.032911 -0.056581 6 C 0.000070 0.000980 0.000004 -0.000030 -0.002475 0.004268 7 C 0.000001 -0.000266 -0.000002 0.000000 -0.000055 -0.000052 8 C 0.000000 -0.000043 0.000000 0.000000 0.000031 -0.000021 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 0.000002 0.000002 12 H -0.000002 0.000105 0.000001 -0.000132 0.000406 0.000077 13 C -0.002740 -0.002668 0.000254 0.003072 0.374984 0.380325 14 N 0.001700 0.001069 0.004672 -0.106224 -0.037488 -0.037005 15 C -0.000299 -0.000226 -0.000084 0.003592 -0.003521 0.003248 16 C -0.000001 0.000013 -0.000005 -0.003793 0.000251 -0.000181 17 C 0.000000 0.000000 0.000000 -0.000241 -0.000035 0.000004 18 C 0.000000 0.000000 0.000000 0.000017 -0.000010 0.000000 19 C 0.000000 0.000000 0.000000 -0.000020 -0.000068 -0.000011 20 C 0.000029 -0.000004 0.000002 -0.000146 0.005153 0.000209 21 H 0.000001 0.000000 0.000000 -0.000007 0.002435 -0.000310 22 H 0.000000 0.000000 0.000000 0.000000 0.000019 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000000 28 H 0.000003 -0.000020 0.000011 0.005484 0.000016 -0.000010 29 C -0.022120 -0.019717 -0.023570 0.614166 0.003137 -0.005509 30 C 0.358653 0.352911 0.365879 -0.085418 -0.000128 0.004104 31 H 0.525068 -0.025933 -0.019036 0.001030 0.000072 0.002503 32 H -0.025933 0.508283 -0.017878 0.001641 0.000382 -0.003039 33 H -0.019036 -0.017878 0.479072 0.004416 -0.000003 0.000041 34 O 0.001030 0.001641 0.004416 8.063977 -0.000090 0.000077 35 H 0.000072 0.000382 -0.000003 -0.000090 0.519244 -0.027975 36 H 0.002503 -0.003039 0.000041 0.000077 -0.027975 0.562010 37 H 0.000000 0.000116 0.000000 0.000000 0.000496 0.005825 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000011 0.000000 0.000000 0.000000 0.000010 40 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000013 37 38 39 40 1 C 0.006156 0.391867 0.375812 0.376052 2 O -0.006530 -0.032266 -0.037207 -0.037165 3 C -0.038167 0.003067 -0.003943 -0.004024 4 C 0.355039 0.000181 0.004276 0.004365 5 C -0.036556 0.000004 -0.000076 -0.000167 6 C 0.004965 0.000000 -0.000003 -0.000007 7 C 0.000492 0.000005 -0.000009 -0.000007 8 C 0.002285 0.000032 -0.000215 -0.000187 9 O -0.000044 0.000006 -0.000016 -0.000017 10 H -0.000012 -0.000107 0.000077 0.000080 11 H 0.000015 0.000000 0.000000 0.000000 12 H -0.000155 0.000000 0.000000 0.000000 13 C -0.007119 0.000000 -0.000002 0.000007 14 N 0.000126 0.000000 0.000000 0.000000 15 C -0.000001 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 C -0.000001 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 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 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 29 C -0.000011 0.000000 0.000000 0.000000 30 C 0.000004 0.000000 0.000001 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000116 0.000000 0.000011 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 35 H 0.000496 0.000000 0.000000 0.000001 36 H 0.005825 0.000000 0.000010 -0.000013 37 H 0.554089 -0.000015 0.000899 0.000874 38 H -0.000015 0.500547 -0.028050 -0.027837 39 H 0.000899 -0.028050 0.564953 -0.045443 40 H 0.000874 -0.027837 -0.045443 0.563958 Mulliken charges: 1 1 C -0.238882 2 O -0.576552 3 C 0.334352 4 C -0.265504 5 C 0.087853 6 C -0.187449 7 C -0.198097 8 C 0.301142 9 O -0.677540 10 H 0.448526 11 H 0.179347 12 H 0.167525 13 C -0.239006 14 N -0.550848 15 C 0.251734 16 C -0.136063 17 C -0.218071 18 C 0.124861 19 C -0.212394 20 C -0.175431 21 H 0.160467 22 H 0.155222 23 C -0.546060 24 H 0.185125 25 H 0.173872 26 H 0.169535 27 H 0.158754 28 H 0.185516 29 C 0.583291 30 C -0.581075 31 H 0.180966 32 H 0.193111 33 H 0.206079 34 O -0.501235 35 H 0.199107 36 H 0.169566 37 H 0.157228 38 H 0.192567 39 H 0.168927 40 H 0.169531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292143 2 O -0.576552 3 C 0.334352 4 C -0.108276 5 C 0.087853 6 C -0.019924 7 C -0.018750 8 C 0.301142 9 O -0.229014 13 C 0.129667 14 N -0.550848 15 C 0.251734 16 C 0.049454 17 C -0.059317 18 C 0.124861 19 C -0.057171 20 C -0.014963 23 C -0.017528 29 C 0.583291 30 C -0.000919 34 O -0.501235 APT charges: 1 1 C 0.530400 2 O -0.932644 3 C 0.491822 4 C -0.088194 5 C -0.100154 6 C -0.067765 7 C -0.044977 8 C 0.480950 9 O -0.794610 10 H 0.356900 11 H 0.055015 12 H 0.061233 13 C 0.436480 14 N -0.950922 15 C 0.385929 16 C -0.098761 17 C -0.019915 18 C 0.056453 19 C -0.053770 20 C -0.084715 21 H 0.040700 22 H 0.017281 23 C 0.069630 24 H -0.032601 25 H -0.015256 26 H -0.012213 27 H 0.022577 28 H 0.065372 29 C 1.121783 30 C -0.099063 31 H 0.015819 32 H 0.022575 33 H 0.021836 34 O -0.782849 35 H -0.016911 36 H -0.051153 37 H 0.053650 38 H -0.000142 39 H -0.030868 40 H -0.028925 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.470465 2 O -0.932644 3 C 0.491822 4 C -0.034544 5 C -0.100154 6 C -0.006532 7 C 0.010038 8 C 0.480950 9 O -0.437710 13 C 0.368417 14 N -0.950922 15 C 0.385929 16 C -0.033389 17 C 0.002662 18 C 0.056453 19 C -0.036490 20 C -0.044015 23 C 0.009561 29 C 1.121783 30 C -0.038833 34 O -0.782849 Electronic spatial extent (au): = 8024.6507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0012 Y= -0.0610 Z= 4.1515 Tot= 5.1231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0126 YY= -128.0147 ZZ= -119.6419 XY= 17.3545 XZ= 5.0597 YZ= 7.4924 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.8771 YY= -10.1249 ZZ= -1.7522 XY= 17.3545 XZ= 5.0597 YZ= 7.4924 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 109.1389 YYY= 9.0104 ZZZ= 12.8815 XYY= 20.6830 XXY= -22.1665 XXZ= 56.7414 XZZ= 11.2625 YZZ= -4.8728 YYZ= 11.8386 XYZ= -13.8216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7014.7945 YYYY= -1663.5511 ZZZZ= -919.0032 XXXY= 150.7735 XXXZ= 193.0578 YYYX= 31.8239 YYYZ= 21.0986 ZZZX= 22.7040 ZZZY= 18.7855 XXYY= -1646.0617 XXZZ= -1417.4165 YYZZ= -451.6191 XXYZ= 31.0109 YYXZ= -4.0822 ZZXY= 47.2790 N-N= 1.620206605847D+03 E-N=-5.425263137304D+03 KE= 9.313577770214D+02 Exact polarizability: 249.456 24.911 153.312 3.584 17.411 164.239 Approx polarizability: 267.550 23.007 190.655 7.456 31.359 234.592 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -8.2613 -0.0015 -0.0001 0.0009 4.8983 8.7111 Low frequencies --- 16.3390 27.3350 53.9133 Diagonal vibrational polarizability: 34.9473765 61.6519089 93.5773178 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 -- 16.1321 27.1857 53.9032 Red. masses -- 4.1615 5.1365 5.5008 Frc consts -- 0.0006 0.0022 0.0094 IR Inten -- 0.6025 0.3960 0.9019 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.22 -0.20 -0.01 0.00 0.10 0.00 0.07 0.01 2 8 0.03 0.11 -0.10 0.04 0.06 0.02 0.03 -0.03 0.08 3 6 0.02 0.03 -0.03 0.05 0.03 0.00 0.05 -0.02 0.02 4 6 0.01 0.02 -0.02 0.01 -0.04 0.02 0.03 0.01 -0.05 5 6 0.00 -0.06 0.05 0.03 -0.06 -0.01 0.05 0.01 -0.10 6 6 -0.02 -0.14 0.11 0.08 -0.01 -0.06 0.08 -0.02 -0.09 7 6 -0.02 -0.13 0.11 0.12 0.06 -0.09 0.10 -0.05 -0.01 8 6 0.00 -0.04 0.04 0.10 0.08 -0.06 0.08 -0.06 0.05 9 8 0.00 -0.03 0.03 0.14 0.15 -0.08 0.10 -0.11 0.13 10 1 0.02 0.02 -0.02 0.12 0.16 -0.05 0.08 -0.10 0.16 11 1 -0.02 -0.18 0.16 0.16 0.09 -0.13 0.13 -0.08 0.00 12 1 -0.03 -0.20 0.17 0.09 -0.03 -0.09 0.10 -0.02 -0.13 13 6 -0.01 -0.07 0.05 -0.01 -0.12 0.00 0.03 -0.01 -0.11 14 7 0.01 -0.04 0.04 0.00 -0.11 -0.02 0.00 -0.05 -0.08 15 6 -0.01 -0.02 0.01 -0.03 -0.06 0.00 0.00 -0.04 -0.03 16 6 0.00 0.02 -0.01 -0.05 -0.07 0.02 -0.12 0.09 -0.04 17 6 -0.02 0.04 -0.05 -0.10 0.00 0.04 -0.14 0.13 -0.02 18 6 -0.05 0.04 -0.07 -0.13 0.09 0.04 -0.04 0.02 0.01 19 6 -0.06 0.00 -0.04 -0.10 0.09 0.03 0.09 -0.12 0.02 20 6 -0.03 -0.03 -0.01 -0.05 0.02 0.01 0.11 -0.15 0.00 21 1 -0.04 -0.05 0.01 -0.03 0.03 -0.01 0.20 -0.26 0.02 22 1 -0.08 0.00 -0.06 -0.12 0.16 0.03 0.17 -0.20 0.05 23 6 -0.07 0.07 -0.11 -0.19 0.18 0.06 -0.07 0.07 0.04 24 1 -0.05 0.10 -0.12 -0.14 0.23 -0.01 -0.05 0.10 0.03 25 1 -0.08 0.08 -0.12 -0.23 0.13 0.12 -0.11 0.05 0.06 26 1 -0.11 0.06 -0.12 -0.25 0.27 0.08 -0.08 0.10 0.05 27 1 -0.01 0.07 -0.06 -0.12 0.00 0.05 -0.24 0.24 -0.03 28 1 0.03 0.02 0.00 -0.03 -0.14 0.02 -0.20 0.17 -0.06 29 6 0.04 -0.02 0.07 0.02 -0.11 -0.02 -0.10 0.05 0.01 30 6 0.05 -0.04 0.10 0.02 -0.11 0.00 -0.08 0.03 -0.06 31 1 0.06 -0.08 0.12 0.03 -0.14 0.02 -0.02 0.02 -0.06 32 1 0.04 -0.05 0.08 0.02 -0.11 -0.02 -0.09 0.02 -0.13 33 1 0.06 -0.01 0.13 0.02 -0.09 0.03 -0.13 0.05 -0.05 34 8 0.05 0.01 0.06 0.03 -0.11 -0.03 -0.18 0.14 0.13 35 1 -0.03 -0.09 0.03 -0.02 -0.17 -0.04 0.07 -0.02 -0.10 36 1 -0.01 -0.09 0.09 -0.04 -0.13 0.05 0.01 0.00 -0.11 37 1 0.02 0.08 -0.08 -0.03 -0.07 0.06 0.00 0.03 -0.06 38 1 0.06 0.29 -0.26 -0.01 0.02 0.12 0.00 0.08 0.05 39 1 -0.02 0.19 -0.29 -0.04 0.01 0.17 0.01 0.04 -0.09 40 1 0.13 0.29 -0.15 -0.03 -0.09 0.07 -0.02 0.15 0.03 4 5 6 A A A Frequencies -- 67.3035 70.8575 75.5421 Red. masses -- 1.9682 1.4718 3.3399 Frc consts -- 0.0053 0.0044 0.0112 IR Inten -- 0.5300 0.0987 3.5333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.01 0.00 -0.01 0.03 0.18 -0.17 2 8 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.04 -0.17 0.15 3 6 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.02 -0.09 0.08 4 6 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.02 -0.09 0.08 5 6 -0.02 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 0.00 6 6 -0.02 0.00 0.02 0.02 0.00 -0.02 0.02 0.10 -0.09 7 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.02 0.10 -0.09 8 6 -0.02 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.01 0.02 -0.02 0.01 0.00 0.01 -0.01 10 1 -0.01 0.04 -0.01 0.01 -0.02 0.02 -0.01 -0.03 0.02 11 1 -0.02 0.02 0.01 0.02 -0.01 -0.01 0.03 0.18 -0.17 12 1 -0.02 0.00 0.02 0.02 0.00 -0.02 0.03 0.17 -0.16 13 6 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.01 14 7 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 15 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.07 0.09 -0.01 0.05 -0.07 0.01 0.00 -0.01 0.01 17 6 -0.07 0.08 0.00 0.05 -0.06 0.00 0.00 -0.01 0.01 18 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 19 6 0.06 -0.08 0.02 -0.04 0.06 -0.01 -0.01 0.01 0.01 20 6 0.05 -0.07 0.01 -0.04 0.05 -0.01 -0.01 0.01 0.00 21 1 0.09 -0.13 0.03 -0.07 0.10 -0.02 -0.01 0.02 0.00 22 1 0.11 -0.15 0.04 -0.08 0.11 -0.02 -0.01 0.02 0.01 23 6 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 -0.01 0.01 24 1 -0.07 0.11 0.52 -0.07 0.18 0.52 0.01 -0.03 -0.03 25 1 -0.20 0.27 -0.33 -0.25 0.33 -0.39 0.02 -0.04 0.05 26 1 0.28 -0.42 -0.09 0.27 -0.41 -0.13 -0.02 0.03 0.03 27 1 -0.11 0.14 -0.01 0.08 -0.11 0.01 0.00 -0.02 0.01 28 1 -0.12 0.14 -0.03 0.08 -0.11 0.02 0.00 -0.01 0.00 29 6 0.05 -0.03 -0.04 -0.03 0.02 0.02 0.02 -0.01 0.00 30 6 0.05 -0.04 -0.01 -0.04 0.03 0.01 0.00 0.02 0.05 31 1 0.04 -0.04 -0.01 -0.03 0.02 0.01 -0.05 0.02 0.05 32 1 0.05 -0.05 0.01 -0.03 0.03 -0.01 0.02 0.04 0.09 33 1 0.08 -0.05 -0.01 -0.05 0.03 0.01 0.02 0.01 0.04 34 8 0.09 -0.05 -0.09 -0.06 0.03 0.05 0.05 -0.04 -0.04 35 1 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.02 0.00 36 1 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.02 0.02 37 1 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.04 -0.16 0.15 38 1 -0.02 0.02 0.01 0.01 0.01 0.00 0.04 0.27 -0.24 39 1 -0.03 0.01 0.02 0.01 0.00 -0.03 -0.06 0.08 -0.48 40 1 -0.01 0.00 0.01 0.01 0.02 0.00 0.14 0.46 -0.02 7 8 9 A A A Frequencies -- 87.2897 97.0673 135.4648 Red. masses -- 3.5420 3.7042 3.6659 Frc consts -- 0.0159 0.0206 0.0396 IR Inten -- 3.1456 2.7584 0.9183 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.02 -0.07 0.02 0.04 0.02 -0.01 0.00 2 8 0.03 -0.02 -0.04 -0.01 0.05 -0.01 0.01 0.04 -0.04 3 6 0.02 0.02 -0.01 0.00 0.00 -0.04 0.02 0.06 -0.06 4 6 0.04 0.05 -0.02 -0.03 0.00 -0.07 0.03 0.10 -0.09 5 6 0.03 0.07 0.00 -0.02 -0.04 -0.08 0.03 0.10 -0.08 6 6 0.01 0.06 0.02 0.02 -0.07 -0.07 0.03 0.14 -0.12 7 6 -0.02 0.02 0.02 0.04 -0.07 -0.03 0.02 0.10 -0.08 8 6 -0.02 0.00 0.01 0.03 -0.04 -0.01 0.00 0.00 0.00 9 8 -0.04 -0.06 0.03 0.05 -0.06 0.05 -0.03 -0.17 0.15 10 1 -0.03 -0.07 0.02 0.04 -0.03 0.06 -0.04 -0.19 0.17 11 1 -0.05 0.01 0.04 0.07 -0.10 -0.01 0.02 0.08 -0.07 12 1 0.00 0.07 0.03 0.02 -0.10 -0.08 0.04 0.17 -0.14 13 6 0.03 0.07 0.01 -0.03 -0.09 -0.05 0.00 -0.03 0.03 14 7 0.01 -0.01 0.01 -0.01 -0.01 -0.05 -0.04 0.02 0.09 15 6 0.05 -0.07 0.01 -0.04 0.04 -0.06 -0.04 0.01 0.07 16 6 0.04 -0.06 0.01 -0.07 0.02 -0.04 -0.01 0.02 0.05 17 6 0.01 -0.01 -0.01 -0.05 -0.01 0.02 0.00 0.01 0.01 18 6 -0.02 0.01 -0.02 0.00 -0.01 0.05 -0.03 -0.01 -0.01 19 6 0.02 -0.05 0.00 -0.01 0.06 0.01 -0.07 -0.02 0.01 20 6 0.06 -0.10 0.01 -0.03 0.09 -0.04 -0.07 0.00 0.05 21 1 0.07 -0.13 0.02 -0.01 0.12 -0.07 -0.09 -0.01 0.07 22 1 0.02 -0.05 0.00 0.02 0.08 0.03 -0.09 -0.03 0.00 23 6 -0.10 0.13 -0.04 0.07 -0.10 0.12 -0.02 -0.04 -0.07 24 1 -0.03 0.22 -0.05 0.01 -0.19 0.11 -0.02 -0.05 -0.08 25 1 -0.17 0.13 -0.05 0.12 -0.14 0.17 0.03 -0.02 -0.09 26 1 -0.16 0.14 -0.05 0.13 -0.06 0.15 -0.04 -0.07 -0.08 27 1 -0.01 0.03 -0.02 -0.06 -0.05 0.04 0.03 0.01 0.00 28 1 0.04 -0.06 0.01 -0.09 0.00 -0.05 0.01 0.03 0.07 29 6 -0.03 -0.02 -0.01 0.04 0.04 0.01 0.02 -0.04 0.04 30 6 -0.16 0.18 0.13 -0.03 0.14 0.24 0.06 -0.10 0.01 31 1 -0.43 0.28 0.09 -0.21 0.07 0.30 0.33 -0.38 0.16 32 1 -0.04 0.32 0.34 0.04 0.22 0.31 -0.01 -0.15 -0.38 33 1 -0.13 0.09 0.06 0.04 0.20 0.29 -0.09 0.14 0.20 34 8 0.02 -0.16 -0.11 0.12 0.03 -0.08 0.05 -0.06 -0.01 35 1 0.07 0.08 0.04 -0.06 -0.17 -0.12 0.04 -0.16 -0.05 36 1 0.01 0.10 -0.03 -0.04 -0.14 0.04 -0.04 -0.07 0.14 37 1 0.07 0.06 -0.03 -0.05 0.02 -0.09 0.03 0.10 -0.09 38 1 0.06 -0.10 -0.02 -0.08 0.03 0.09 0.01 -0.06 0.03 39 1 0.11 -0.04 0.01 -0.08 0.02 0.06 0.07 0.01 0.03 40 1 0.06 -0.06 -0.02 -0.12 -0.02 0.00 -0.03 -0.02 -0.03 10 11 12 A A A Frequencies -- 154.3024 175.3319 184.5005 Red. masses -- 3.9570 2.7368 1.6779 Frc consts -- 0.0555 0.0496 0.0337 IR Inten -- 1.0080 1.1260 1.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.11 -0.06 -0.07 0.03 0.02 -0.01 0.01 0.00 2 8 0.09 -0.07 -0.03 0.00 0.01 0.01 0.00 0.07 -0.06 3 6 0.06 0.01 0.03 0.02 -0.03 -0.02 -0.01 0.02 0.00 4 6 0.08 0.03 0.06 0.00 -0.04 -0.04 -0.01 -0.02 0.04 5 6 0.06 0.04 0.07 0.00 -0.05 -0.04 -0.01 0.00 0.02 6 6 0.05 0.04 0.08 0.02 -0.06 -0.04 0.00 0.07 -0.04 7 6 0.02 0.03 0.05 0.04 -0.05 -0.03 -0.01 0.06 -0.04 8 6 0.03 0.02 0.03 0.04 -0.03 -0.03 -0.02 0.01 0.01 9 8 0.01 0.02 0.01 0.06 -0.02 -0.02 -0.04 -0.06 0.06 10 1 0.02 0.01 0.00 0.05 0.00 -0.01 -0.03 -0.07 0.06 11 1 0.00 0.04 0.06 0.05 -0.05 -0.03 0.00 0.09 -0.06 12 1 0.04 0.06 0.09 0.02 -0.07 -0.05 0.01 0.11 -0.08 13 6 -0.02 0.00 0.02 0.05 0.00 0.00 -0.01 -0.01 0.01 14 7 -0.01 -0.05 -0.04 -0.01 0.04 0.09 0.01 -0.03 -0.02 15 6 -0.07 0.02 -0.03 -0.01 0.05 0.11 0.00 -0.02 -0.02 16 6 -0.12 0.06 -0.03 0.01 0.10 0.08 0.00 -0.03 -0.02 17 6 -0.12 0.07 -0.03 0.01 0.11 0.02 0.00 -0.03 0.00 18 6 -0.09 0.02 -0.02 -0.01 0.05 -0.01 0.00 -0.02 0.00 19 6 -0.11 0.06 -0.03 -0.06 0.03 0.02 0.01 -0.01 -0.01 20 6 -0.10 0.06 -0.04 -0.05 0.04 0.09 0.01 -0.01 -0.02 21 1 -0.10 0.06 -0.04 -0.07 0.01 0.11 0.01 0.00 -0.03 22 1 -0.09 0.06 -0.03 -0.08 -0.01 0.01 0.01 0.01 0.00 23 6 0.03 -0.16 0.02 0.06 -0.06 -0.11 -0.02 0.01 0.03 24 1 -0.07 -0.31 0.06 0.02 -0.12 -0.12 -0.01 0.02 0.03 25 1 0.15 -0.15 0.01 0.18 -0.01 -0.16 -0.05 0.00 0.04 26 1 0.14 -0.21 0.02 0.05 -0.14 -0.15 -0.01 0.03 0.04 27 1 -0.13 0.07 -0.03 0.04 0.13 -0.01 -0.01 -0.04 0.00 28 1 -0.13 0.06 -0.04 0.04 0.13 0.10 -0.01 -0.04 -0.02 29 6 -0.03 -0.02 -0.02 -0.02 -0.04 0.00 0.04 -0.01 0.00 30 6 -0.04 0.00 0.00 -0.06 0.02 -0.06 0.06 -0.05 0.00 31 1 -0.14 0.08 -0.05 -0.30 0.36 -0.25 -0.24 0.36 -0.23 32 1 -0.02 0.02 0.12 0.01 0.08 0.33 0.10 -0.04 0.52 33 1 0.00 -0.08 -0.06 0.05 -0.27 -0.30 0.29 -0.39 -0.29 34 8 -0.04 -0.01 0.00 -0.04 -0.11 0.00 0.02 0.06 0.05 35 1 -0.04 -0.02 -0.01 0.08 0.04 0.05 -0.02 -0.01 0.01 36 1 -0.10 0.03 0.04 0.12 0.00 -0.06 -0.03 0.00 0.01 37 1 0.12 0.02 0.07 -0.02 -0.04 -0.04 -0.01 -0.05 0.06 38 1 0.26 -0.19 -0.17 -0.07 0.07 0.07 0.01 0.07 -0.07 39 1 0.31 -0.08 -0.03 -0.10 0.02 0.01 -0.09 0.01 0.10 40 1 0.33 -0.07 -0.01 -0.10 0.02 0.00 0.06 -0.11 0.00 13 14 15 A A A Frequencies -- 212.9596 241.1083 276.4188 Red. masses -- 2.1684 4.1498 3.4478 Frc consts -- 0.0579 0.1421 0.1552 IR Inten -- 0.6588 0.3343 3.1826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.16 -0.08 -0.05 0.10 -0.06 -0.06 2 8 0.02 0.11 -0.09 -0.01 0.00 -0.05 -0.08 0.00 -0.04 3 6 -0.01 -0.05 0.04 -0.04 -0.01 0.04 -0.09 0.06 0.00 4 6 -0.03 -0.14 0.12 -0.07 -0.05 0.02 -0.09 0.02 0.00 5 6 -0.01 -0.06 0.05 -0.06 -0.04 -0.05 -0.08 -0.07 0.00 6 6 0.01 0.03 -0.03 0.01 -0.06 -0.06 -0.05 -0.05 -0.04 7 6 0.01 0.02 -0.02 0.05 -0.07 -0.01 -0.01 0.02 -0.07 8 6 0.00 -0.03 0.02 0.03 -0.02 0.03 -0.04 0.05 0.00 9 8 0.00 -0.04 0.03 0.12 0.08 0.08 0.05 0.07 0.16 10 1 0.00 -0.03 0.02 0.07 0.17 0.13 -0.02 0.17 0.22 11 1 0.02 0.07 -0.07 0.08 -0.07 -0.01 0.03 0.03 -0.09 12 1 0.03 0.11 -0.11 0.03 -0.07 -0.11 -0.04 -0.07 -0.04 13 6 0.00 0.00 0.01 -0.05 0.02 -0.06 -0.06 -0.12 0.03 14 7 0.02 -0.01 -0.01 -0.10 0.14 0.03 0.00 -0.03 0.02 15 6 0.02 0.00 -0.01 -0.09 0.09 0.05 0.02 0.01 -0.02 16 6 0.01 0.02 -0.01 -0.03 0.01 0.06 0.05 0.04 -0.05 17 6 0.00 0.04 -0.01 0.05 -0.10 0.06 0.05 0.06 -0.04 18 6 0.02 0.04 -0.01 0.02 -0.11 0.04 0.09 0.06 -0.02 19 6 0.02 0.03 -0.01 0.01 -0.11 0.05 0.08 0.04 -0.01 20 6 0.02 0.02 -0.01 -0.06 -0.01 0.06 0.06 0.04 -0.01 21 1 0.03 0.02 -0.01 -0.09 0.00 0.07 0.08 0.06 -0.04 22 1 0.02 0.03 -0.01 0.01 -0.14 0.05 0.07 0.02 -0.02 23 6 0.04 0.00 0.00 -0.09 0.05 -0.06 0.10 0.07 0.03 24 1 0.02 -0.03 0.01 0.03 0.21 -0.12 0.09 0.07 0.05 25 1 0.06 0.00 0.00 -0.18 0.06 -0.09 0.07 0.05 0.05 26 1 0.07 -0.01 0.00 -0.25 0.05 -0.09 0.14 0.10 0.05 27 1 -0.01 0.05 -0.01 0.10 -0.13 0.06 0.02 0.06 -0.03 28 1 0.01 0.03 -0.01 -0.04 0.04 0.06 0.07 0.05 -0.03 29 6 -0.03 0.00 -0.01 -0.01 0.08 -0.03 -0.03 -0.05 0.02 30 6 -0.06 0.04 -0.02 0.03 0.02 -0.01 -0.05 -0.03 0.00 31 1 0.09 -0.16 0.10 0.02 0.06 -0.03 -0.08 -0.01 -0.01 32 1 -0.07 0.05 -0.29 0.00 -0.02 0.05 -0.04 -0.03 0.05 33 1 -0.20 0.22 0.13 0.10 -0.01 -0.04 -0.03 -0.06 -0.02 34 8 -0.04 -0.05 -0.01 0.05 0.10 -0.10 -0.07 -0.09 0.04 35 1 -0.02 0.06 0.04 -0.06 0.04 -0.05 -0.11 -0.18 -0.04 36 1 0.03 0.01 -0.03 0.02 -0.02 -0.05 -0.04 -0.17 0.12 37 1 -0.04 -0.21 0.18 -0.08 -0.06 0.04 -0.12 0.04 -0.01 38 1 0.06 0.29 -0.26 0.20 -0.02 -0.32 0.04 -0.43 0.07 39 1 -0.35 -0.01 0.25 0.03 -0.07 0.11 0.48 0.00 -0.16 40 1 0.27 -0.32 0.06 0.40 -0.21 0.04 -0.09 0.17 -0.10 16 17 18 A A A Frequencies -- 298.2994 316.0423 322.9281 Red. masses -- 1.5530 3.7102 3.1903 Frc consts -- 0.0814 0.2183 0.1960 IR Inten -- 0.6523 1.3708 0.6080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 -0.04 -0.05 0.03 0.03 0.03 2 8 -0.04 -0.07 0.06 -0.07 0.00 -0.04 0.03 0.02 0.03 3 6 -0.02 0.03 -0.01 -0.07 0.00 0.01 0.03 0.02 0.01 4 6 0.00 0.09 -0.07 -0.05 0.01 0.01 0.01 0.01 0.02 5 6 0.00 0.05 -0.06 -0.02 0.00 -0.04 0.02 0.00 0.02 6 6 -0.02 -0.01 0.00 -0.03 0.01 -0.04 0.00 0.01 0.02 7 6 -0.02 -0.02 0.01 -0.03 -0.03 -0.02 -0.01 0.02 0.02 8 6 -0.02 0.02 0.00 -0.05 0.00 0.02 -0.01 0.02 0.01 9 8 0.00 0.04 0.01 0.05 0.09 0.09 -0.09 -0.04 -0.06 10 1 -0.01 0.04 0.04 -0.01 0.19 0.15 -0.04 -0.12 -0.10 11 1 -0.02 -0.07 0.06 -0.02 -0.02 -0.02 0.01 0.02 0.02 12 1 -0.03 -0.07 0.05 -0.02 0.04 -0.06 0.00 0.01 0.03 13 6 0.00 -0.03 0.00 0.06 0.10 -0.07 -0.07 -0.10 -0.03 14 7 0.00 -0.02 0.01 0.05 -0.08 -0.09 0.01 -0.09 -0.13 15 6 0.01 -0.01 0.00 0.09 -0.13 0.04 -0.03 0.03 -0.01 16 6 0.02 0.00 -0.01 0.04 -0.11 0.06 -0.04 0.03 0.01 17 6 0.01 0.02 -0.02 -0.06 0.05 0.08 0.02 -0.01 0.10 18 6 0.01 0.03 -0.01 -0.11 0.11 0.06 0.08 0.00 0.12 19 6 0.01 0.02 -0.01 -0.06 0.09 0.06 0.07 0.02 0.13 20 6 0.02 0.00 0.00 0.07 -0.08 0.05 0.04 0.07 0.03 21 1 0.03 0.00 -0.01 0.12 -0.13 0.06 0.08 0.12 -0.01 22 1 0.01 0.02 -0.01 -0.06 0.14 0.07 0.10 0.03 0.14 23 6 0.03 0.01 0.01 0.01 -0.09 -0.12 0.05 0.04 -0.20 24 1 0.01 -0.01 0.02 -0.09 -0.26 -0.15 0.15 0.13 -0.31 25 1 0.03 0.01 0.02 0.28 0.00 -0.22 0.18 0.17 -0.34 26 1 0.06 0.02 0.02 -0.01 -0.26 -0.19 -0.21 -0.13 -0.31 27 1 0.00 0.02 -0.01 -0.08 0.04 0.09 -0.02 -0.06 0.15 28 1 0.03 0.00 -0.01 0.06 -0.19 0.06 -0.06 0.02 0.00 29 6 0.00 -0.03 0.01 0.03 -0.01 -0.02 -0.03 -0.03 -0.07 30 6 0.00 -0.03 0.02 0.04 0.00 0.04 -0.04 -0.04 0.04 31 1 -0.04 0.00 0.00 0.04 -0.06 0.07 -0.13 -0.10 0.08 32 1 0.01 -0.03 0.07 0.05 0.02 -0.02 -0.03 -0.04 0.09 33 1 0.03 -0.06 -0.01 0.02 0.06 0.09 0.04 0.01 0.08 34 8 -0.01 -0.03 0.02 0.05 0.08 -0.01 -0.05 0.03 -0.03 35 1 0.01 -0.11 -0.06 0.13 0.26 0.09 -0.14 -0.23 -0.17 36 1 -0.04 -0.05 0.07 0.10 0.18 -0.27 -0.17 -0.14 0.14 37 1 -0.01 0.08 -0.06 -0.06 0.02 0.00 0.01 0.01 0.02 38 1 0.09 0.38 -0.40 -0.02 -0.11 -0.05 0.03 0.03 0.03 39 1 -0.47 -0.09 0.18 0.05 -0.02 -0.04 0.03 0.03 0.03 40 1 0.43 -0.30 0.16 -0.02 -0.01 -0.05 0.03 0.03 0.04 19 20 21 A A A Frequencies -- 359.1076 366.3688 383.3157 Red. masses -- 4.5716 4.2851 3.5963 Frc consts -- 0.3474 0.3389 0.3113 IR Inten -- 5.5828 4.0961 1.3643 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.04 0.22 0.07 0.12 0.04 0.01 0.02 2 8 0.02 0.10 0.00 0.02 0.09 0.15 -0.02 0.04 0.01 3 6 -0.01 -0.08 0.12 0.04 0.08 0.01 -0.02 -0.01 0.05 4 6 -0.03 -0.04 0.02 -0.08 -0.02 -0.06 -0.02 0.01 0.00 5 6 0.01 0.12 -0.17 -0.09 -0.14 -0.03 0.01 0.02 -0.08 6 6 0.00 0.13 -0.17 -0.08 -0.14 -0.03 -0.02 0.04 -0.09 7 6 -0.04 -0.15 0.14 0.02 0.06 -0.08 -0.04 -0.06 0.04 8 6 -0.04 -0.13 0.15 0.01 0.10 -0.03 -0.06 -0.03 0.07 9 8 -0.06 0.08 -0.13 -0.15 -0.11 -0.07 -0.05 0.06 -0.02 10 1 -0.02 0.03 -0.19 -0.07 -0.27 -0.13 -0.05 0.05 -0.02 11 1 0.01 -0.20 0.17 0.14 0.05 -0.09 0.01 -0.09 0.05 12 1 0.04 0.25 -0.30 -0.08 -0.24 -0.01 -0.02 0.09 -0.11 13 6 0.00 0.01 -0.08 0.00 -0.02 -0.03 0.04 -0.12 0.03 14 7 -0.05 0.01 0.02 -0.02 0.04 0.02 0.09 -0.02 0.03 15 6 0.00 -0.02 0.03 0.04 -0.04 0.03 0.02 0.02 -0.05 16 6 0.06 -0.01 0.01 0.06 -0.05 0.03 -0.06 0.01 -0.02 17 6 0.03 0.03 -0.05 -0.01 0.03 -0.01 -0.03 -0.05 0.05 18 6 0.02 0.06 -0.05 -0.06 0.07 -0.03 -0.03 -0.06 0.05 19 6 0.00 0.01 -0.02 -0.03 0.02 -0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 0.03 0.03 -0.07 0.03 0.01 0.00 -0.06 21 1 0.02 -0.04 0.04 0.04 -0.12 0.05 0.02 0.01 -0.07 22 1 -0.04 -0.02 -0.05 -0.04 0.01 -0.02 0.03 0.08 0.04 23 6 0.05 0.03 0.05 0.00 -0.03 0.03 -0.07 -0.04 -0.04 24 1 0.00 -0.03 0.09 -0.08 -0.13 0.06 -0.03 0.00 -0.08 25 1 0.03 -0.01 0.10 0.06 -0.04 0.05 -0.04 0.00 -0.09 26 1 0.15 0.08 0.09 0.10 -0.02 0.05 -0.16 -0.09 -0.08 27 1 0.04 0.04 -0.06 0.02 0.03 -0.02 -0.04 -0.06 0.06 28 1 0.11 0.00 0.03 0.10 -0.09 0.04 -0.15 0.01 -0.07 29 6 -0.05 -0.03 0.00 0.00 0.04 0.00 0.13 0.01 0.07 30 6 0.00 -0.13 0.09 0.00 0.04 -0.03 0.04 0.20 -0.16 31 1 -0.07 -0.12 0.09 0.04 0.04 -0.03 0.11 0.29 -0.22 32 1 -0.04 -0.18 0.20 0.00 0.02 -0.05 0.14 0.34 -0.26 33 1 0.16 -0.14 0.08 -0.02 0.03 -0.03 -0.25 0.12 -0.22 34 8 -0.03 -0.01 -0.02 0.02 0.04 -0.03 0.07 -0.08 0.12 35 1 0.08 -0.14 -0.15 -0.01 0.11 0.06 0.03 -0.26 -0.08 36 1 -0.05 -0.03 0.04 0.12 -0.02 -0.14 0.01 -0.17 0.17 37 1 -0.06 -0.02 0.02 -0.14 0.00 -0.06 -0.06 0.02 0.00 38 1 0.06 -0.15 0.11 0.24 -0.04 -0.06 0.04 -0.06 0.00 39 1 0.28 0.08 0.06 0.28 0.09 0.18 0.10 0.03 0.04 40 1 0.00 0.09 0.01 0.36 0.10 0.21 0.05 0.03 0.03 22 23 24 A A A Frequencies -- 409.5906 421.5703 429.8702 Red. masses -- 2.5851 3.0667 4.4159 Frc consts -- 0.2555 0.3211 0.4808 IR Inten -- 5.0573 0.3465 0.8163 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.01 0.00 -0.01 0.02 0.00 0.01 2 8 -0.02 0.03 0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 4 6 -0.02 -0.01 -0.04 0.01 0.00 0.01 -0.01 -0.02 -0.03 5 6 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.05 0.03 0.01 6 6 -0.04 -0.03 -0.03 0.00 0.00 0.01 0.01 0.01 0.00 7 6 -0.01 0.00 -0.03 0.00 0.01 0.00 0.03 0.00 0.02 8 6 -0.02 0.01 0.00 0.00 0.01 0.00 0.06 -0.04 -0.02 9 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.06 -0.04 -0.04 10 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.03 11 1 0.02 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 12 1 -0.03 -0.02 -0.05 0.00 0.00 0.02 0.03 -0.02 -0.04 13 6 0.10 0.14 -0.05 -0.01 -0.02 0.00 -0.05 0.07 0.07 14 7 0.04 -0.07 -0.01 0.00 0.00 -0.01 -0.11 0.18 0.17 15 6 -0.01 0.01 -0.03 0.00 0.01 0.01 0.02 -0.05 -0.17 16 6 -0.10 0.10 -0.05 -0.10 0.18 -0.02 -0.04 -0.08 -0.15 17 6 0.01 -0.04 0.00 0.13 -0.16 0.02 -0.07 -0.03 0.07 18 6 0.08 -0.11 0.03 -0.01 0.02 -0.02 -0.03 0.08 0.11 19 6 0.00 0.02 -0.01 -0.12 0.17 -0.04 0.05 0.08 0.06 20 6 -0.04 0.08 -0.04 0.13 -0.18 0.05 0.10 -0.04 -0.15 21 1 -0.06 0.14 -0.06 0.25 -0.40 0.10 0.21 0.05 -0.25 22 1 -0.03 0.09 -0.01 -0.25 0.33 -0.08 0.13 0.20 0.13 23 6 -0.01 0.02 -0.02 0.01 0.01 0.02 0.02 -0.01 -0.07 24 1 0.10 0.17 -0.04 -0.02 -0.03 0.03 0.00 -0.08 -0.14 25 1 -0.12 0.03 -0.03 0.02 0.00 0.03 0.22 0.08 -0.18 26 1 -0.12 0.03 -0.03 0.05 0.01 0.03 -0.09 -0.17 -0.15 27 1 -0.02 -0.03 0.01 0.29 -0.35 0.05 -0.19 -0.10 0.16 28 1 -0.19 0.20 -0.07 -0.22 0.36 -0.04 -0.18 -0.13 -0.23 29 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.06 0.08 0.11 30 6 0.02 -0.06 0.09 -0.01 -0.01 0.00 0.02 -0.06 0.04 31 1 0.01 -0.10 0.11 -0.02 -0.01 0.00 0.16 0.03 -0.03 32 1 0.03 -0.04 0.05 -0.02 -0.01 0.01 -0.10 -0.23 0.07 33 1 0.02 -0.02 0.13 0.00 -0.01 0.00 0.14 -0.16 -0.05 34 8 -0.01 -0.08 0.08 -0.01 0.01 -0.02 -0.02 -0.08 0.01 35 1 0.23 0.44 0.23 -0.03 -0.06 -0.04 -0.01 0.07 0.09 36 1 0.20 0.28 -0.42 -0.03 -0.04 0.05 0.01 0.05 0.06 37 1 -0.04 0.02 -0.06 0.01 -0.01 0.02 0.03 -0.03 -0.03 38 1 0.05 -0.02 -0.03 -0.01 0.01 0.01 0.02 -0.01 0.00 39 1 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.02 0.01 0.01 40 1 0.09 0.02 0.05 -0.02 0.00 -0.01 0.02 0.01 0.01 25 26 27 A A A Frequencies -- 450.3896 472.5266 503.3329 Red. masses -- 1.3615 2.0089 5.2968 Frc consts -- 0.1627 0.2643 0.7906 IR Inten -- 78.9847 35.6861 2.9700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 -0.01 -0.03 2 8 0.01 0.01 -0.01 -0.01 -0.03 0.03 0.19 -0.08 -0.07 3 6 -0.01 -0.08 0.07 0.02 0.10 -0.10 0.11 0.03 0.10 4 6 0.01 0.05 -0.05 -0.01 -0.09 0.08 0.06 -0.01 0.06 5 6 0.00 -0.01 0.01 0.01 0.03 -0.03 0.10 -0.09 -0.09 6 6 -0.01 -0.02 0.02 0.00 0.04 -0.04 -0.05 -0.11 -0.03 7 6 0.01 0.06 -0.05 -0.02 -0.08 0.07 -0.02 0.03 -0.04 8 6 -0.01 -0.06 0.05 0.02 0.12 -0.11 -0.10 0.15 0.10 9 8 -0.01 -0.03 0.02 -0.02 -0.06 0.06 -0.18 0.13 0.12 10 1 0.13 0.68 -0.61 0.10 0.57 -0.50 -0.15 0.03 0.10 11 1 0.04 0.19 -0.17 -0.06 -0.28 0.25 0.18 -0.01 -0.06 12 1 0.00 -0.01 0.01 0.00 0.03 -0.02 -0.09 -0.10 0.06 13 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.13 -0.07 -0.11 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.13 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.07 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.01 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.07 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.03 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.07 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.06 31 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.10 0.09 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.20 0.15 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.03 0.07 34 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 -0.05 -0.03 35 1 -0.01 0.00 0.00 0.02 -0.02 -0.02 0.11 -0.10 -0.14 36 1 0.00 -0.01 0.01 -0.01 0.00 0.01 0.21 -0.15 -0.03 37 1 0.03 0.16 -0.15 -0.06 -0.31 0.28 -0.12 0.04 0.06 38 1 0.00 0.01 0.00 0.00 -0.02 0.02 -0.08 0.19 0.20 39 1 -0.01 0.01 0.03 0.02 0.00 -0.03 -0.22 -0.07 -0.12 40 1 0.01 -0.03 0.00 0.00 0.04 0.02 -0.23 -0.08 -0.14 28 29 30 A A A Frequencies -- 523.5959 540.3328 567.1105 Red. masses -- 3.8181 3.0351 5.2721 Frc consts -- 0.6167 0.5221 0.9990 IR Inten -- 11.5670 2.9942 13.2246 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.03 0.02 0.03 -0.08 -0.09 -0.12 2 8 -0.09 0.05 0.03 -0.06 0.04 0.03 -0.18 0.00 -0.05 3 6 -0.05 -0.02 -0.03 -0.03 -0.02 -0.03 -0.13 0.10 0.11 4 6 -0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.08 0.15 0.17 5 6 0.00 0.03 0.03 0.03 0.01 0.01 0.02 0.02 -0.01 6 6 0.01 0.02 0.03 0.00 0.01 0.02 0.23 -0.08 0.01 7 6 -0.02 -0.01 -0.02 -0.04 -0.01 -0.03 0.24 -0.01 0.02 8 6 0.01 -0.05 -0.05 -0.02 -0.04 -0.04 0.10 0.08 0.08 9 8 0.06 -0.03 -0.02 0.03 0.00 0.00 -0.12 -0.08 -0.10 10 1 0.02 0.00 0.02 -0.01 0.03 0.05 0.05 -0.26 -0.33 11 1 -0.10 0.02 -0.02 -0.10 0.00 -0.03 0.36 -0.05 0.02 12 1 0.00 0.03 0.04 -0.02 0.03 0.05 0.26 -0.17 -0.04 13 6 0.01 0.03 0.01 0.04 -0.04 0.05 0.00 0.00 -0.08 14 7 0.10 0.06 -0.07 0.07 0.06 0.02 0.00 0.03 0.00 15 6 0.00 0.22 -0.02 0.19 -0.12 0.03 0.04 -0.02 0.01 16 6 0.03 0.02 0.07 0.03 0.04 0.04 0.01 0.01 0.01 17 6 0.04 -0.03 0.05 -0.02 0.08 0.04 0.00 0.02 0.01 18 6 -0.15 0.06 -0.02 0.05 -0.18 0.03 0.01 -0.04 0.00 19 6 0.07 -0.05 -0.06 -0.04 0.06 -0.04 -0.01 0.02 -0.01 20 6 0.05 0.02 -0.04 0.02 0.01 -0.04 0.01 0.00 0.00 21 1 0.10 -0.19 0.05 -0.17 0.20 -0.06 -0.03 0.03 0.00 22 1 0.26 -0.19 0.01 -0.17 0.34 -0.06 -0.04 0.08 -0.02 23 6 -0.13 -0.08 0.00 -0.08 -0.07 0.01 -0.02 -0.02 0.00 24 1 -0.22 -0.20 0.01 0.03 0.09 0.00 0.00 0.02 0.00 25 1 -0.02 -0.08 0.01 -0.22 -0.07 0.00 -0.05 -0.02 0.00 26 1 -0.05 -0.10 0.01 -0.17 -0.04 0.00 -0.04 -0.01 0.00 27 1 0.25 -0.18 0.03 -0.14 0.37 -0.05 -0.02 0.09 -0.01 28 1 0.10 -0.20 0.06 -0.16 0.23 -0.02 -0.02 0.05 0.01 29 6 0.06 0.00 -0.11 -0.05 0.05 -0.06 0.00 0.03 0.02 30 6 0.08 -0.01 0.06 -0.02 -0.03 0.01 0.04 0.01 0.02 31 1 -0.12 -0.17 0.18 -0.04 -0.08 0.04 0.08 0.03 0.00 32 1 0.07 -0.03 0.17 -0.09 -0.14 0.09 0.01 -0.04 0.02 33 1 0.30 0.14 0.18 0.16 0.00 0.02 0.08 -0.01 0.00 34 8 -0.14 -0.10 0.07 -0.05 0.04 -0.07 -0.02 -0.05 0.02 35 1 -0.07 -0.04 -0.08 -0.06 -0.20 -0.11 0.03 0.03 -0.05 36 1 0.00 -0.03 0.13 0.02 -0.14 0.26 0.04 -0.01 -0.11 37 1 0.07 -0.02 -0.01 0.06 -0.02 -0.01 -0.13 0.16 0.18 38 1 0.04 -0.09 -0.09 0.03 -0.06 -0.05 -0.08 -0.16 -0.18 39 1 0.11 0.04 0.07 0.08 0.04 0.06 -0.03 -0.07 -0.08 40 1 0.11 0.04 0.07 0.08 0.04 0.06 -0.04 -0.07 -0.09 31 32 33 A A A Frequencies -- 581.2123 601.7097 611.6585 Red. masses -- 4.2707 3.1344 4.3643 Frc consts -- 0.8500 0.6686 0.9620 IR Inten -- 8.2109 2.8684 15.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 0.01 0.01 0.02 0.00 0.01 0.01 2 8 -0.10 0.10 0.01 -0.03 -0.01 0.03 -0.08 0.01 0.04 3 6 -0.08 -0.13 0.06 0.00 0.07 -0.07 -0.03 0.09 -0.07 4 6 0.09 -0.04 0.12 0.04 0.05 -0.01 0.08 0.08 0.03 5 6 0.18 0.14 -0.11 0.03 -0.11 0.10 0.09 -0.15 0.11 6 6 0.04 -0.09 0.14 0.04 0.06 -0.05 0.11 0.04 -0.06 7 6 -0.07 -0.01 -0.16 -0.03 -0.06 -0.01 -0.01 -0.11 -0.05 8 6 -0.07 0.03 -0.14 -0.04 -0.06 0.02 -0.07 -0.06 0.04 9 8 0.00 -0.01 0.04 -0.01 0.02 0.00 -0.05 0.03 -0.01 10 1 -0.08 -0.01 0.18 -0.02 0.07 -0.01 -0.04 0.07 -0.03 11 1 -0.18 -0.02 -0.12 -0.04 -0.01 -0.05 -0.01 -0.05 -0.11 12 1 -0.06 -0.17 0.46 0.06 0.25 -0.14 0.11 0.27 -0.12 13 6 0.11 -0.02 -0.12 0.02 -0.04 0.00 0.13 -0.06 0.06 14 7 -0.03 -0.01 0.03 0.06 -0.08 -0.09 -0.01 0.04 0.13 15 6 -0.07 0.00 -0.01 -0.01 0.03 0.01 -0.02 0.04 -0.05 16 6 -0.03 -0.02 -0.04 -0.02 0.01 0.03 0.02 0.03 -0.07 17 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.01 0.04 -0.01 0.04 18 6 0.00 0.05 0.00 -0.02 0.02 -0.02 -0.05 0.06 0.02 19 6 -0.01 -0.02 0.03 0.03 -0.01 -0.02 0.02 -0.04 0.03 20 6 -0.03 0.00 0.01 0.00 0.03 0.03 -0.03 0.00 -0.08 21 1 0.04 -0.03 -0.01 0.02 -0.05 0.06 0.04 -0.02 -0.10 22 1 0.01 -0.10 0.03 0.06 -0.09 -0.01 0.12 -0.09 0.07 23 6 0.05 0.03 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 24 1 0.03 0.01 0.00 -0.02 -0.02 0.00 -0.07 -0.07 0.00 25 1 0.08 0.04 0.00 0.00 0.00 0.00 0.05 0.00 0.00 26 1 0.06 0.03 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 27 1 -0.01 -0.11 0.02 0.07 -0.08 -0.01 0.09 -0.13 0.08 28 1 0.02 -0.05 -0.02 0.04 -0.04 0.06 0.00 -0.05 -0.09 29 6 -0.04 0.03 0.08 -0.13 0.20 0.17 0.01 -0.14 -0.07 30 6 -0.03 -0.01 0.00 0.00 0.01 0.03 -0.16 -0.09 -0.03 31 1 0.11 0.09 -0.08 0.48 0.21 -0.14 -0.41 -0.18 0.04 32 1 -0.07 -0.07 -0.03 -0.30 -0.39 -0.04 0.01 0.15 -0.02 33 1 -0.06 -0.12 -0.09 0.15 -0.23 -0.18 -0.31 0.02 0.07 34 8 0.05 0.00 -0.02 0.02 -0.07 -0.08 0.05 0.16 -0.04 35 1 0.22 -0.21 -0.19 -0.02 0.08 0.06 0.13 0.11 0.19 36 1 0.00 -0.04 0.01 0.04 0.00 -0.10 0.24 -0.03 -0.11 37 1 0.16 -0.11 0.16 0.07 0.08 -0.05 0.10 0.11 0.00 38 1 0.03 -0.12 -0.06 0.01 0.00 -0.04 0.01 -0.04 -0.08 39 1 0.16 0.09 0.11 0.01 0.01 0.02 0.03 0.02 0.03 40 1 0.09 0.07 0.08 0.05 0.02 0.04 0.07 0.03 0.06 34 35 36 A A A Frequencies -- 645.3472 656.6572 708.9242 Red. masses -- 4.3613 6.6007 5.1836 Frc consts -- 1.0702 1.6769 1.5349 IR Inten -- 14.3123 1.4121 0.5108 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 -0.04 0.03 3 6 0.01 0.06 -0.08 0.00 -0.01 0.00 0.06 0.26 -0.24 4 6 0.08 0.04 0.04 0.00 0.00 -0.01 -0.03 -0.10 0.08 5 6 0.06 -0.10 0.10 -0.01 0.00 0.00 0.01 0.11 -0.10 6 6 0.07 0.02 0.00 -0.01 0.01 0.00 -0.04 -0.11 0.12 7 6 -0.05 -0.08 -0.07 -0.01 0.01 0.00 0.01 0.11 -0.07 8 6 -0.07 -0.07 0.01 0.00 0.00 -0.01 -0.05 -0.27 0.24 9 8 -0.02 0.03 0.01 0.01 0.00 0.00 0.02 0.03 -0.03 10 1 -0.05 0.09 0.03 0.00 0.01 0.01 0.02 0.08 -0.07 11 1 -0.08 0.01 -0.15 -0.02 0.01 0.01 0.05 0.41 -0.33 12 1 0.06 0.24 -0.04 -0.01 0.00 0.00 -0.02 -0.01 0.02 13 6 -0.02 -0.02 -0.07 -0.03 0.01 -0.04 -0.02 0.03 -0.09 14 7 -0.06 0.11 0.01 0.03 -0.06 -0.08 -0.03 0.00 -0.01 15 6 -0.06 -0.06 0.02 0.00 -0.03 -0.09 0.00 0.01 0.00 16 6 -0.05 -0.10 0.00 0.22 0.14 -0.19 0.03 0.01 0.00 17 6 -0.10 -0.02 -0.07 0.23 0.18 0.18 0.02 0.03 0.01 18 6 0.08 -0.01 0.00 -0.01 0.03 0.09 0.00 -0.02 0.00 19 6 -0.09 0.01 0.05 -0.24 -0.15 0.22 0.01 0.02 -0.01 20 6 -0.04 -0.08 0.07 -0.24 -0.17 -0.16 0.03 0.01 0.00 21 1 -0.06 -0.03 0.05 -0.14 -0.15 -0.21 0.04 0.01 -0.01 22 1 -0.25 0.04 -0.03 -0.16 -0.14 0.26 0.02 0.06 0.00 23 6 0.14 0.08 -0.01 0.00 0.01 0.05 -0.04 -0.03 0.00 24 1 0.18 0.14 -0.01 -0.02 0.00 0.10 -0.03 -0.01 0.00 25 1 0.10 0.08 -0.01 -0.05 -0.04 0.11 -0.05 -0.03 0.00 26 1 0.11 0.09 -0.01 0.07 0.08 0.09 -0.05 -0.02 0.00 27 1 -0.24 0.05 -0.04 0.20 0.10 0.24 0.02 0.06 -0.01 28 1 -0.08 0.00 0.00 0.18 0.06 -0.23 0.04 0.02 0.01 29 6 0.07 0.03 -0.13 -0.01 0.05 0.00 0.01 -0.03 0.04 30 6 0.20 0.11 0.01 0.06 0.04 0.01 -0.02 -0.02 0.00 31 1 0.00 -0.05 0.13 0.14 0.05 0.00 0.00 0.03 -0.03 32 1 0.23 0.14 0.10 -0.01 -0.06 0.01 0.02 0.04 -0.03 33 1 0.37 0.27 0.13 0.14 0.02 -0.01 -0.12 -0.05 -0.02 34 8 -0.12 -0.08 0.05 -0.03 -0.05 0.00 0.03 -0.01 0.03 35 1 -0.07 0.05 -0.05 -0.06 0.03 -0.04 0.04 -0.09 -0.15 36 1 0.04 -0.05 -0.07 -0.06 0.03 -0.05 -0.10 0.02 -0.01 37 1 0.12 0.07 0.00 0.00 0.00 -0.01 -0.08 -0.36 0.33 38 1 0.01 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 39 1 0.01 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.03 40 1 0.04 0.03 0.05 0.00 0.00 0.00 0.00 0.02 0.01 37 38 39 A A A Frequencies -- 720.2800 738.6020 763.6202 Red. masses -- 4.2955 3.4102 4.3125 Frc consts -- 1.3130 1.0961 1.4816 IR Inten -- 5.3837 13.3297 5.8794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 -0.02 -0.02 -0.03 0.02 0.02 0.02 2 8 -0.08 0.01 0.00 -0.06 0.01 0.00 0.07 -0.01 -0.01 3 6 0.00 0.04 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 -0.04 -0.06 -0.04 -0.01 -0.03 -0.04 -0.04 0.01 0.00 5 6 0.00 0.01 -0.06 0.02 -0.03 -0.02 -0.04 0.13 -0.06 6 6 -0.10 0.00 0.01 -0.07 0.03 0.01 0.11 -0.10 -0.06 7 6 0.04 0.13 0.11 0.02 0.09 0.10 0.05 -0.13 -0.20 8 6 0.06 -0.01 0.08 0.04 0.02 0.03 -0.05 -0.04 0.03 9 8 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.08 0.04 0.02 10 1 0.06 -0.04 -0.06 0.04 -0.03 -0.03 -0.06 0.02 -0.01 11 1 0.11 0.14 0.09 0.05 0.08 0.11 0.13 -0.25 -0.13 12 1 -0.07 -0.08 -0.02 -0.06 0.00 0.00 0.09 -0.31 0.06 13 6 0.19 -0.04 0.10 0.13 -0.04 0.02 -0.03 0.13 0.32 14 7 0.11 0.00 0.03 0.07 0.00 0.01 0.10 -0.06 -0.03 15 6 0.07 -0.13 0.02 -0.12 0.20 -0.04 0.00 0.05 -0.01 16 6 -0.14 0.03 -0.02 0.03 -0.10 0.00 -0.04 -0.01 0.02 17 6 -0.02 -0.14 -0.03 -0.10 0.09 -0.01 -0.05 0.00 0.00 18 6 -0.05 0.13 -0.02 0.10 -0.13 0.04 0.02 -0.02 0.01 19 6 -0.01 -0.12 0.05 -0.12 0.09 -0.01 -0.05 0.00 -0.01 20 6 -0.13 0.04 -0.01 0.02 -0.10 -0.03 -0.03 -0.03 -0.03 21 1 -0.19 0.12 -0.02 0.24 -0.47 0.06 0.02 -0.21 0.03 22 1 0.00 -0.26 0.03 -0.06 0.02 0.00 0.01 -0.09 0.00 23 6 0.10 0.09 -0.01 0.07 0.01 0.00 0.07 0.03 0.00 24 1 0.01 -0.05 0.00 0.24 0.24 -0.03 0.12 0.11 -0.01 25 1 0.23 0.10 0.00 -0.11 0.02 -0.02 0.02 0.04 -0.01 26 1 0.19 0.06 -0.01 -0.08 0.05 0.00 0.02 0.05 0.00 27 1 -0.01 -0.27 0.03 -0.10 0.02 0.02 0.01 -0.11 0.04 28 1 -0.22 0.11 -0.05 0.21 -0.44 0.03 0.05 -0.22 0.02 29 6 -0.03 0.06 -0.07 -0.01 0.02 0.00 -0.01 0.03 -0.03 30 6 0.03 0.03 -0.01 -0.05 -0.02 0.00 -0.01 0.01 -0.01 31 1 0.00 -0.06 0.05 -0.04 -0.04 0.01 0.01 -0.04 0.02 32 1 -0.05 -0.09 0.07 -0.08 -0.07 0.02 -0.07 -0.09 0.03 33 1 0.25 0.09 0.03 0.01 -0.02 0.00 0.12 0.03 0.01 34 8 -0.06 0.03 -0.07 0.00 0.02 -0.02 -0.03 0.02 -0.04 35 1 0.16 -0.16 0.01 0.15 -0.06 0.02 -0.08 0.06 0.25 36 1 0.22 -0.11 0.21 0.17 -0.06 0.02 -0.09 0.15 0.34 37 1 -0.08 -0.12 0.02 -0.02 -0.03 -0.04 -0.06 -0.20 0.19 38 1 -0.02 -0.09 -0.10 -0.02 -0.07 -0.08 0.01 0.06 0.10 39 1 0.02 -0.02 -0.02 0.02 -0.01 -0.01 -0.01 0.01 0.00 40 1 0.02 -0.01 -0.01 0.02 -0.01 0.00 -0.03 0.01 0.00 40 41 42 A A A Frequencies -- 823.4338 832.9691 847.2911 Red. masses -- 4.2840 3.5565 1.4885 Frc consts -- 1.7114 1.4539 0.6296 IR Inten -- 13.5886 10.2562 9.8924 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.02 0.00 0.01 0.00 0.00 0.00 2 8 0.08 -0.03 -0.01 0.07 -0.03 -0.02 0.01 -0.01 0.00 3 6 -0.03 0.07 0.05 -0.03 0.08 0.09 0.00 0.01 0.00 4 6 -0.06 0.11 0.15 -0.05 0.18 0.16 -0.02 0.00 0.02 5 6 -0.03 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.03 -0.02 6 6 -0.08 -0.02 0.00 -0.12 0.03 -0.07 -0.02 -0.07 0.04 7 6 -0.08 -0.06 -0.03 -0.08 0.01 -0.08 -0.02 -0.08 0.05 8 6 0.00 -0.01 -0.05 -0.01 -0.06 0.00 0.01 0.05 -0.05 9 8 0.10 -0.08 -0.05 0.14 -0.09 -0.08 0.00 -0.02 0.01 10 1 0.07 -0.04 -0.01 0.11 -0.04 -0.05 0.00 -0.03 0.02 11 1 -0.13 0.11 -0.17 -0.18 -0.24 0.15 0.07 0.40 -0.39 12 1 -0.06 0.22 -0.12 -0.23 -0.20 0.30 0.09 0.40 -0.39 13 6 -0.02 0.02 -0.09 0.06 -0.07 0.05 0.02 0.04 0.01 14 7 0.05 0.05 -0.02 0.00 -0.04 0.04 0.00 0.00 0.02 15 6 0.11 0.03 0.00 -0.04 -0.03 0.00 0.01 -0.06 0.01 16 6 -0.07 -0.02 0.17 0.02 0.02 -0.10 0.00 0.03 -0.05 17 6 -0.04 -0.02 0.13 0.00 0.01 -0.08 -0.01 0.02 -0.04 18 6 -0.04 -0.01 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 19 6 -0.04 -0.05 -0.12 0.01 0.04 0.06 -0.02 0.04 0.03 20 6 -0.08 -0.05 -0.16 0.02 0.04 0.07 -0.01 0.05 0.03 21 1 -0.18 -0.23 -0.03 0.16 0.00 0.04 0.19 -0.17 0.06 22 1 0.07 -0.07 -0.08 0.04 -0.08 0.06 0.14 -0.22 0.07 23 6 0.16 0.10 -0.01 -0.07 -0.05 0.00 -0.03 -0.03 0.00 24 1 0.18 0.12 -0.01 -0.04 -0.02 0.00 0.03 0.05 -0.01 25 1 0.17 0.12 -0.02 -0.11 -0.05 0.00 -0.10 -0.03 -0.01 26 1 0.17 0.12 0.00 -0.11 -0.05 0.00 -0.09 -0.01 0.00 27 1 0.02 0.04 0.09 0.05 -0.14 -0.03 0.10 -0.19 0.00 28 1 -0.26 -0.07 0.08 0.19 -0.08 -0.03 0.13 -0.11 -0.01 29 6 0.03 0.00 0.03 -0.03 0.01 -0.03 -0.01 0.00 -0.01 30 6 -0.09 -0.06 0.01 0.05 0.04 -0.01 0.01 0.01 0.00 31 1 -0.08 -0.03 -0.01 0.03 0.00 0.02 0.00 0.00 0.00 32 1 -0.08 -0.04 -0.02 0.03 0.00 0.02 0.02 0.02 0.01 33 1 -0.16 -0.10 -0.02 0.15 0.08 0.02 0.03 0.02 0.00 34 8 0.05 -0.01 0.04 -0.04 0.02 -0.04 -0.01 0.00 -0.01 35 1 -0.09 -0.05 -0.18 0.15 0.06 0.19 0.04 -0.11 -0.08 36 1 -0.03 -0.04 0.04 0.15 -0.02 -0.13 -0.04 0.00 0.14 37 1 -0.17 0.31 0.01 -0.27 0.10 0.29 -0.01 0.14 -0.10 38 1 0.02 0.12 0.12 0.01 0.10 0.13 0.00 0.02 0.01 39 1 -0.06 -0.02 -0.02 -0.06 -0.03 -0.04 -0.01 0.00 0.00 40 1 -0.06 -0.02 -0.03 -0.07 -0.02 -0.04 -0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 853.3479 863.0505 866.8136 Red. masses -- 1.7185 1.2569 1.3803 Frc consts -- 0.7373 0.5516 0.6110 IR Inten -- 32.6424 1.5913 7.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 -0.01 0.01 0.02 0.00 0.00 -0.01 -0.01 -0.04 0.04 4 6 -0.01 0.03 0.02 0.00 -0.02 0.01 0.03 0.11 -0.10 5 6 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 6 6 -0.03 -0.04 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 7 6 -0.02 -0.05 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.03 8 6 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 9 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.03 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 11 1 0.05 0.20 -0.21 -0.01 -0.09 0.08 0.01 0.20 -0.16 12 1 0.01 0.19 -0.19 -0.01 -0.07 0.05 0.01 0.08 -0.05 13 6 0.05 0.02 0.05 0.00 0.01 0.00 -0.02 -0.04 -0.01 14 7 0.04 -0.01 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.01 15 6 -0.08 0.10 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 16 6 0.05 -0.07 -0.03 0.05 -0.06 -0.01 0.00 -0.01 0.02 17 6 0.03 -0.06 -0.03 0.04 -0.06 0.00 0.01 0.00 0.03 18 6 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.01 -0.05 0.05 -0.04 0.05 0.00 0.00 0.01 -0.03 20 6 0.04 -0.05 0.04 -0.04 0.07 0.00 -0.01 0.01 -0.02 21 1 -0.17 0.30 -0.04 0.29 -0.42 0.11 0.05 -0.10 0.01 22 1 -0.29 0.32 -0.03 0.25 -0.36 0.07 0.09 -0.07 0.00 23 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 24 1 -0.14 -0.15 0.02 -0.01 -0.01 0.01 0.02 0.01 0.00 25 1 0.10 0.00 0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 26 1 0.08 -0.04 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 27 1 -0.31 0.36 -0.08 -0.27 0.36 -0.06 -0.01 0.06 0.01 28 1 -0.19 0.33 -0.07 -0.28 0.43 -0.07 -0.06 0.06 0.01 29 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 30 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 31 1 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 32 1 -0.05 -0.05 0.01 0.00 0.00 0.00 0.02 0.02 0.00 33 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 34 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 35 1 0.02 -0.04 0.00 -0.01 -0.01 -0.01 0.01 0.08 0.09 36 1 0.03 0.01 0.10 -0.01 0.00 0.03 0.03 0.00 -0.14 37 1 -0.06 0.01 0.06 0.02 0.07 -0.07 -0.11 -0.66 0.61 38 1 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 -0.03 0.03 39 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 40 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 46 47 48 A A A Frequencies -- 907.2404 954.6999 962.9293 Red. masses -- 3.1646 2.9088 1.3996 Frc consts -- 1.5347 1.5621 0.7646 IR Inten -- 15.7358 7.4372 1.9908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.05 0.01 0.01 0.01 2 8 0.01 0.00 -0.01 0.08 -0.05 -0.03 0.02 -0.01 -0.01 3 6 -0.01 -0.02 0.01 -0.08 0.00 -0.03 -0.03 -0.01 0.01 4 6 -0.01 0.05 -0.06 -0.18 -0.04 -0.04 -0.05 0.01 -0.03 5 6 -0.03 -0.06 0.07 -0.10 0.07 0.00 -0.03 0.02 0.00 6 6 0.02 0.01 -0.01 0.20 0.10 0.09 0.03 -0.06 0.10 7 6 0.01 0.02 -0.03 -0.01 -0.02 0.06 0.01 0.08 -0.07 8 6 0.00 -0.02 0.01 -0.01 -0.03 -0.05 -0.01 -0.02 0.00 9 8 0.00 0.01 0.00 -0.03 0.01 0.01 0.00 0.01 0.00 10 1 0.00 0.00 0.00 -0.07 0.07 0.06 -0.01 0.02 0.01 11 1 -0.04 -0.18 0.15 -0.36 0.35 -0.17 -0.19 -0.46 0.44 12 1 0.00 -0.08 0.05 0.18 -0.21 0.28 0.16 0.51 -0.45 13 6 0.00 0.11 -0.09 0.04 -0.12 -0.05 0.03 -0.02 -0.01 14 7 0.11 0.13 -0.07 0.05 0.00 0.03 0.00 -0.01 0.02 15 6 0.06 -0.02 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 16 6 -0.01 0.00 -0.08 -0.01 0.01 -0.01 0.00 0.00 0.00 17 6 -0.06 -0.03 -0.12 -0.01 -0.03 -0.03 0.00 0.00 0.00 18 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.07 -0.02 0.13 -0.01 -0.01 0.03 0.01 -0.01 0.00 20 6 -0.01 0.01 0.09 -0.01 0.01 0.01 0.00 0.00 -0.01 21 1 0.00 0.03 0.09 0.03 -0.04 0.02 0.03 -0.03 0.00 22 1 -0.10 -0.14 0.09 -0.07 0.05 0.01 -0.03 0.06 -0.01 23 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 25 1 -0.08 -0.03 0.00 0.02 0.01 0.00 0.01 0.00 0.00 26 1 -0.06 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 27 1 0.00 -0.25 -0.04 -0.09 0.06 -0.03 0.00 0.01 0.00 28 1 0.09 -0.05 -0.05 0.03 -0.05 0.00 0.00 -0.01 0.00 29 6 0.09 0.05 0.03 0.01 0.03 -0.01 -0.01 -0.01 0.00 30 6 -0.14 -0.08 -0.01 -0.03 0.00 -0.02 0.01 0.01 0.00 31 1 -0.18 -0.13 0.02 -0.06 -0.08 0.03 0.01 0.01 0.00 32 1 -0.18 -0.14 0.03 -0.08 -0.07 0.04 0.03 0.02 0.00 33 1 -0.13 -0.10 -0.01 0.11 0.04 0.01 0.01 0.01 0.00 34 8 0.07 -0.03 0.08 0.00 0.00 0.00 -0.01 0.01 -0.01 35 1 -0.27 -0.10 -0.39 0.13 0.08 0.14 0.07 -0.04 -0.01 36 1 -0.01 -0.09 0.31 0.25 -0.11 -0.28 0.04 -0.02 -0.01 37 1 -0.08 -0.29 0.26 -0.21 0.06 -0.12 -0.08 -0.04 0.03 38 1 0.00 0.00 0.03 0.05 0.15 0.17 0.01 0.04 0.05 39 1 0.00 0.00 -0.01 -0.04 0.00 0.01 -0.01 0.00 0.00 40 1 -0.01 0.01 0.00 -0.04 0.01 -0.01 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 974.9364 990.2359 1007.8457 Red. masses -- 1.2857 1.3307 1.8926 Frc consts -- 0.7200 0.7688 1.1327 IR Inten -- 0.1982 0.0881 36.8521 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 0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.03 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.05 0.06 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.03 -0.01 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 11 1 -0.03 -0.01 0.02 0.01 -0.02 0.01 -0.07 0.04 -0.03 12 1 0.02 0.04 -0.03 0.00 0.02 -0.02 0.02 -0.16 0.12 13 6 0.00 -0.02 0.01 0.00 0.01 -0.01 0.11 0.10 -0.03 14 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.03 0.01 0.01 16 6 0.02 -0.04 0.01 -0.06 0.08 -0.01 0.01 -0.01 -0.01 17 6 -0.02 0.03 0.00 0.06 -0.09 0.02 0.00 0.01 0.01 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 6 -0.06 0.07 -0.01 -0.04 0.05 0.00 0.00 0.01 -0.04 20 6 0.06 -0.08 0.01 0.03 -0.03 0.01 0.01 -0.02 -0.01 21 1 -0.31 0.51 -0.13 -0.10 0.20 -0.06 -0.06 0.07 -0.02 22 1 0.34 -0.52 0.09 0.18 -0.27 0.05 0.04 -0.04 -0.03 23 6 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 24 1 0.09 0.10 0.01 -0.04 -0.03 0.03 0.03 0.01 -0.04 25 1 -0.11 -0.02 -0.01 0.00 -0.02 0.02 0.07 0.06 -0.04 26 1 -0.06 0.04 0.01 0.05 0.02 0.01 -0.08 -0.06 -0.02 27 1 0.15 -0.19 0.03 -0.37 0.53 -0.09 0.01 -0.01 0.02 28 1 -0.17 0.26 -0.03 0.32 -0.52 0.07 -0.02 0.05 -0.02 29 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.07 -0.08 0.01 30 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 0.09 31 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.24 0.30 -0.12 32 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.26 0.25 -0.17 33 1 0.02 0.00 0.00 -0.01 0.00 0.00 -0.36 -0.17 -0.05 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.05 35 1 0.01 0.04 0.06 -0.01 -0.01 -0.03 0.00 -0.26 -0.35 36 1 0.03 0.00 -0.06 -0.01 0.00 0.02 -0.02 -0.04 0.37 37 1 -0.01 0.02 -0.02 0.00 -0.01 0.01 -0.14 -0.06 0.05 38 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.05 0.06 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 52 53 54 A A A Frequencies -- 1018.1235 1040.1821 1064.0984 Red. masses -- 1.4007 2.7768 1.7929 Frc consts -- 0.8554 1.7701 1.1961 IR Inten -- 0.5840 4.5244 13.1930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.01 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 5 6 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 0.03 -0.03 6 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 12 1 0.00 0.02 -0.02 0.00 0.02 -0.03 0.01 0.05 -0.04 13 6 -0.02 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.05 0.02 14 7 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.05 0.00 15 6 0.01 0.00 0.03 0.06 0.04 -0.01 0.04 0.02 0.00 16 6 0.02 0.02 -0.01 -0.03 0.01 0.18 0.00 0.00 -0.03 17 6 0.01 -0.01 -0.07 -0.02 -0.05 -0.19 -0.01 -0.01 0.00 18 6 0.00 0.01 0.05 0.03 0.04 -0.01 0.00 0.00 0.00 19 6 -0.01 -0.01 -0.04 -0.03 0.00 0.20 -0.01 -0.01 0.00 20 6 -0.02 -0.02 -0.03 -0.01 -0.03 -0.17 0.00 0.01 0.04 21 1 -0.13 -0.03 0.02 0.25 0.05 -0.32 -0.07 -0.05 0.10 22 1 0.02 -0.05 -0.04 0.12 0.20 0.32 -0.07 -0.05 -0.03 23 6 -0.01 0.02 0.15 -0.01 -0.03 -0.01 0.00 0.00 0.00 24 1 0.11 0.00 -0.28 0.01 0.03 0.03 0.00 0.00 -0.01 25 1 0.44 0.34 -0.22 -0.13 -0.06 0.02 0.02 0.01 0.00 26 1 -0.51 -0.42 -0.11 -0.03 0.03 0.01 -0.01 -0.01 0.00 27 1 0.01 0.05 -0.11 0.16 0.07 -0.33 -0.05 -0.03 0.03 28 1 0.14 0.07 0.06 0.16 0.18 0.30 -0.05 -0.07 -0.08 29 6 0.01 0.01 0.00 -0.02 -0.02 0.00 0.07 -0.10 -0.12 30 6 -0.01 0.00 -0.01 0.04 -0.03 0.05 -0.06 0.06 0.13 31 1 -0.03 -0.04 0.01 0.08 0.15 -0.07 0.58 0.31 -0.10 32 1 -0.02 -0.02 0.02 0.15 0.14 -0.10 -0.31 -0.26 -0.22 33 1 0.04 0.03 0.01 -0.26 -0.12 -0.02 -0.11 -0.34 -0.19 34 8 0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.02 0.02 35 1 -0.02 0.04 0.03 -0.04 0.08 0.09 -0.08 0.12 0.12 36 1 -0.01 0.01 -0.05 0.00 0.01 -0.11 0.07 -0.02 -0.14 37 1 0.02 0.01 0.00 0.04 0.02 -0.01 0.04 0.02 -0.01 38 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 1068.8687 1077.1339 1109.3394 Red. masses -- 1.7844 1.5285 3.4912 Frc consts -- 1.2011 1.0449 2.5313 IR Inten -- 2.4638 11.8295 30.2756 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.07 0.15 0.18 2 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.13 -0.15 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.16 -0.07 -0.11 4 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.07 0.08 0.10 5 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.07 -0.05 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.08 0.11 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.06 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.16 0.15 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.38 0.02 0.10 12 1 0.00 -0.06 0.04 0.00 0.00 0.00 0.06 -0.33 -0.35 13 6 0.05 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 7 -0.05 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.07 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.02 0.01 -0.01 0.03 -0.03 0.02 0.00 0.00 0.00 18 6 0.01 0.00 0.00 -0.08 0.11 -0.02 0.00 0.00 0.00 19 6 0.02 0.02 0.01 0.03 -0.03 -0.01 0.00 0.00 0.00 20 6 0.00 -0.02 -0.07 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.14 0.07 -0.19 -0.01 -0.01 0.02 -0.01 0.00 0.01 22 1 0.12 0.09 0.07 -0.11 0.15 -0.04 -0.01 0.00 0.00 23 6 -0.01 0.00 0.00 0.08 -0.13 0.02 0.00 0.00 0.00 24 1 -0.03 -0.02 0.00 0.50 0.49 -0.02 0.00 0.00 0.00 25 1 0.00 -0.01 0.01 -0.47 -0.04 -0.11 0.00 0.00 0.00 26 1 0.01 0.00 0.00 -0.37 0.10 0.04 0.00 0.00 0.00 27 1 0.12 0.06 -0.08 -0.10 0.14 -0.01 -0.01 0.00 0.00 28 1 0.07 0.12 0.13 -0.01 -0.01 -0.02 0.00 -0.01 0.00 29 6 0.04 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.06 0.11 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 31 1 0.21 -0.11 0.08 0.01 -0.01 0.01 -0.01 -0.01 0.00 32 1 -0.39 -0.37 0.08 -0.02 -0.02 0.01 0.00 0.00 0.01 33 1 0.50 0.08 -0.07 0.03 0.01 0.00 0.01 0.01 0.00 34 8 0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.14 -0.20 -0.19 0.01 -0.01 -0.01 0.01 0.00 0.00 36 1 -0.11 0.03 0.21 0.00 0.00 0.01 -0.01 0.00 0.00 37 1 -0.07 -0.03 0.03 -0.01 0.00 0.00 0.43 -0.01 0.08 38 1 0.01 0.02 0.02 0.00 0.00 0.00 0.07 0.18 0.21 39 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.12 0.13 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.10 0.13 58 59 60 A A A Frequencies -- 1150.8021 1164.3145 1183.8286 Red. masses -- 1.2715 1.3427 3.4192 Frc consts -- 0.9921 1.0725 2.8233 IR Inten -- 5.1539 12.4250 22.7582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.03 0.03 -0.02 -0.03 -0.04 2 8 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.02 0.03 0.04 3 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.02 0.01 0.01 5 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.07 0.03 0.04 6 6 0.00 0.00 0.00 -0.04 0.06 0.05 -0.02 0.00 0.00 7 6 0.00 0.00 0.00 0.03 -0.05 -0.05 0.01 -0.02 -0.02 8 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.01 -0.01 9 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 10 1 0.00 0.00 0.00 0.06 -0.07 -0.06 -0.02 0.01 0.01 11 1 0.03 -0.01 -0.01 0.66 -0.20 -0.09 0.10 -0.04 -0.02 12 1 -0.01 0.02 0.03 -0.23 0.45 0.45 0.02 -0.12 -0.09 13 6 0.01 0.00 0.01 0.00 -0.02 -0.02 -0.10 0.02 -0.14 14 7 -0.02 0.01 -0.01 0.01 0.00 0.01 0.12 -0.10 0.18 15 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.14 0.15 0.02 16 6 -0.05 -0.03 0.03 0.00 0.00 0.00 0.01 -0.02 -0.05 17 6 0.05 0.04 0.02 0.00 0.00 0.00 -0.02 -0.03 -0.06 18 6 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 19 6 -0.05 -0.04 0.02 0.00 0.00 0.00 -0.05 -0.02 0.05 20 6 0.05 0.05 0.02 0.00 0.00 0.00 0.04 0.01 0.01 21 1 0.42 0.19 -0.21 -0.03 -0.01 0.01 -0.17 -0.01 0.13 22 1 -0.37 -0.27 -0.17 0.03 0.02 0.01 -0.08 -0.05 0.04 23 6 0.00 0.01 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 24 1 0.02 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 0.01 25 1 0.06 0.06 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 26 1 -0.07 -0.07 -0.01 0.01 0.00 0.00 0.03 0.01 0.00 27 1 0.39 0.23 -0.21 -0.02 -0.01 0.01 -0.01 -0.03 -0.07 28 1 -0.34 -0.25 -0.15 0.00 0.01 0.00 -0.42 -0.28 -0.32 29 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.13 -0.13 0.06 30 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.06 -0.04 31 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.11 -0.06 0.04 32 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.03 0.10 33 1 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.34 0.17 0.03 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.05 35 1 0.06 -0.02 0.02 0.03 -0.01 0.00 -0.06 0.00 -0.13 36 1 0.01 0.00 0.00 0.02 -0.02 -0.04 -0.24 0.06 -0.11 37 1 0.00 0.00 0.00 0.03 -0.05 -0.05 0.25 -0.06 0.02 38 1 0.00 0.01 0.01 0.02 0.06 0.07 -0.02 -0.03 -0.03 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.01 40 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.02 -0.02 61 62 63 A A A Frequencies -- 1195.0989 1210.6725 1219.1139 Red. masses -- 1.2744 1.7357 1.2918 Frc consts -- 1.0724 1.4989 1.1312 IR Inten -- 1.1095 32.6807 5.2838 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.09 0.01 -0.07 -0.07 0.03 -0.04 -0.04 2 8 -0.01 -0.04 0.04 0.04 0.07 0.08 0.01 0.04 0.04 3 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.02 0.03 0.01 0.01 0.01 5 6 0.00 0.00 0.00 -0.12 0.06 0.05 -0.03 0.01 0.01 6 6 0.00 0.00 0.00 -0.04 0.01 0.01 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.03 -0.02 -0.02 0.02 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.03 -0.04 -0.01 -0.02 -0.02 9 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 -0.01 0.01 -0.08 0.09 0.08 -0.07 0.07 0.07 11 1 0.00 0.00 0.00 0.23 -0.07 -0.03 0.10 -0.02 0.00 12 1 0.00 0.00 0.00 0.03 -0.14 -0.14 0.01 -0.04 -0.04 13 6 0.00 0.00 0.00 0.04 -0.03 -0.03 0.04 -0.01 0.01 14 7 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 0.01 -0.03 15 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.03 -0.03 -0.01 16 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.04 0.02 -0.02 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 -0.01 -0.01 -0.03 0.03 0.03 0.02 20 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.03 -0.02 0.02 21 1 0.00 0.00 0.00 0.26 0.13 -0.19 -0.32 -0.16 0.22 22 1 0.00 0.00 0.00 -0.16 -0.13 -0.13 0.34 0.27 0.21 23 6 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 0.01 0.01 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 27 1 0.00 0.00 0.00 -0.20 -0.11 0.16 0.37 0.21 -0.26 28 1 0.00 0.00 0.00 0.25 0.19 0.16 -0.26 -0.21 -0.16 29 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.01 30 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 31 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 33 1 0.00 0.00 0.00 -0.04 -0.03 -0.01 -0.03 -0.02 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 35 1 0.00 0.00 0.00 0.09 -0.05 -0.02 0.02 -0.02 -0.01 36 1 0.01 0.00 0.00 0.21 -0.12 -0.01 0.13 -0.06 0.03 37 1 0.01 -0.01 0.01 0.51 -0.10 0.00 0.17 -0.03 0.00 38 1 -0.04 -0.20 0.18 0.01 0.14 0.14 0.03 0.14 0.15 39 1 0.08 0.29 0.60 -0.11 -0.10 -0.11 -0.11 -0.08 -0.07 40 1 -0.13 -0.55 -0.36 -0.10 -0.05 -0.12 -0.10 -0.04 -0.10 64 65 66 A A A Frequencies -- 1232.3832 1257.7469 1261.1283 Red. masses -- 1.5765 1.3883 2.5595 Frc consts -- 1.4107 1.2940 2.3984 IR Inten -- 13.2469 80.4041 4.2918 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 -0.01 0.06 0.01 0.03 -0.01 0.00 -0.01 2 8 -0.07 0.03 0.02 -0.06 -0.02 -0.04 0.02 0.01 0.01 3 6 -0.02 0.01 0.01 -0.02 0.03 0.02 -0.01 -0.01 -0.01 4 6 0.02 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.01 0.00 5 6 0.08 -0.06 -0.05 -0.01 0.01 0.01 -0.01 0.00 0.02 6 6 0.02 0.00 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 7 6 0.02 0.03 0.04 -0.03 -0.03 -0.04 0.00 0.00 0.00 8 6 -0.02 -0.03 -0.03 0.06 0.05 0.07 0.00 0.00 0.00 9 8 -0.01 -0.01 -0.02 0.01 0.02 0.03 0.00 0.00 0.00 10 1 -0.15 0.18 0.17 0.31 -0.38 -0.35 -0.01 0.01 0.01 11 1 0.05 0.03 0.04 -0.44 0.06 -0.02 0.05 -0.01 0.00 12 1 -0.01 0.08 0.08 -0.03 0.00 -0.01 0.00 -0.03 -0.01 13 6 -0.04 0.03 0.02 0.01 -0.01 -0.01 0.03 0.00 0.01 14 7 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 -0.01 15 6 0.03 0.02 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 16 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 0.08 17 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.00 18 6 0.01 0.01 0.00 0.01 0.01 0.00 0.25 0.17 -0.03 19 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.05 0.04 0.01 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.06 21 1 0.03 0.02 -0.02 -0.01 -0.01 0.01 -0.31 -0.18 0.11 22 1 -0.11 -0.08 -0.06 -0.02 -0.02 -0.01 -0.27 -0.24 -0.22 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.07 0.01 24 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.16 -0.16 0.01 25 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.23 -0.12 0.05 26 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.26 -0.18 -0.05 27 1 -0.11 -0.06 0.07 -0.01 -0.01 0.01 -0.26 -0.16 0.24 28 1 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.30 -0.21 -0.07 29 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 32 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 33 1 0.02 0.02 0.01 0.02 0.01 0.00 -0.03 -0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 35 1 -0.05 0.02 0.02 -0.04 0.02 -0.01 0.12 -0.07 0.01 36 1 -0.19 0.10 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 37 1 -0.30 0.05 -0.01 0.45 -0.13 -0.05 0.01 0.00 0.00 38 1 0.11 0.38 0.44 0.06 0.24 0.26 -0.01 -0.03 -0.04 39 1 -0.32 -0.17 -0.14 -0.14 -0.05 -0.04 0.03 0.01 0.01 40 1 -0.30 -0.07 -0.25 -0.13 0.00 -0.08 0.03 0.00 0.02 67 68 69 A A A Frequencies -- 1275.3639 1307.8406 1318.0196 Red. masses -- 1.4449 3.8756 3.5852 Frc consts -- 1.3847 3.9057 3.6695 IR Inten -- 66.8168 178.7948 76.1760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.03 0.06 0.08 0.01 -0.01 -0.01 2 8 0.02 0.01 0.01 -0.12 -0.06 -0.09 0.00 0.01 0.01 3 6 -0.02 -0.02 -0.03 0.16 0.14 0.18 -0.02 -0.03 -0.04 4 6 -0.03 0.01 -0.01 0.13 -0.08 -0.06 -0.01 0.01 0.01 5 6 0.01 0.00 0.06 -0.14 0.01 0.01 0.04 -0.01 -0.01 6 6 -0.01 -0.01 -0.02 0.04 0.06 0.08 0.00 -0.02 -0.02 7 6 -0.01 0.00 -0.01 0.00 -0.04 -0.04 0.00 0.01 0.01 8 6 0.02 0.01 0.01 -0.18 0.07 0.04 0.04 -0.01 0.00 9 8 0.00 0.01 0.01 0.08 -0.08 -0.07 -0.02 0.02 0.02 10 1 0.06 -0.07 -0.07 -0.19 0.26 0.25 0.05 -0.07 -0.06 11 1 0.01 -0.02 -0.01 0.05 -0.05 -0.04 -0.08 0.04 0.01 12 1 0.01 -0.08 -0.06 0.23 -0.38 -0.34 -0.06 0.08 0.09 13 6 0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.14 0.04 -0.07 14 7 -0.05 -0.02 0.00 0.02 -0.03 0.02 0.19 -0.05 0.14 15 6 0.07 0.04 -0.01 -0.01 0.01 0.03 -0.15 -0.06 0.17 16 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.05 -0.05 -0.04 17 6 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.08 0.05 -0.02 18 6 -0.04 -0.03 -0.01 0.01 0.01 0.00 0.05 0.04 0.03 19 6 -0.02 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.09 20 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.04 -0.04 -0.03 21 1 -0.06 0.00 0.06 0.02 0.03 -0.04 0.32 0.18 -0.31 22 1 0.01 0.01 0.04 0.07 0.05 0.03 0.35 0.27 0.12 23 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 24 1 0.03 0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.02 25 1 0.03 0.02 -0.01 -0.01 -0.01 0.00 -0.05 -0.03 0.01 26 1 0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 27 1 -0.04 -0.03 0.00 -0.04 -0.02 0.03 -0.08 -0.04 0.10 28 1 -0.01 -0.01 -0.04 -0.07 -0.04 -0.05 -0.21 -0.13 -0.12 29 6 0.06 0.08 -0.05 0.03 0.05 -0.03 0.09 0.14 -0.08 30 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.04 0.05 31 1 -0.07 0.04 -0.02 -0.07 0.03 -0.01 -0.15 0.07 -0.02 32 1 -0.02 -0.03 -0.05 -0.02 -0.04 -0.05 -0.04 -0.07 -0.12 33 1 -0.16 -0.06 0.00 -0.12 -0.05 -0.01 -0.32 -0.15 -0.03 34 8 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.03 35 1 0.66 -0.34 0.11 0.35 -0.20 0.01 0.05 0.05 0.04 36 1 -0.48 0.26 -0.12 0.09 -0.05 0.00 -0.08 -0.01 0.01 37 1 -0.01 -0.01 0.00 0.07 -0.07 -0.05 -0.07 0.03 0.02 38 1 0.00 0.02 0.03 0.02 -0.06 -0.06 0.01 0.03 0.04 39 1 0.00 0.00 0.01 -0.08 -0.01 -0.07 -0.01 -0.01 0.01 40 1 0.00 0.00 0.00 -0.09 -0.04 -0.03 -0.01 0.01 -0.01 70 71 72 A A A Frequencies -- 1327.1024 1345.5846 1347.5418 Red. masses -- 2.0377 2.6202 1.8714 Frc consts -- 2.1145 2.7952 2.0022 IR Inten -- 20.7859 216.9194 44.3458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 2 8 0.02 -0.01 0.00 0.07 0.01 0.02 0.03 0.00 0.01 3 6 -0.02 0.06 0.06 -0.10 0.02 -0.01 -0.04 0.02 0.01 4 6 0.05 0.01 0.02 -0.09 -0.02 -0.03 -0.02 0.00 -0.01 5 6 -0.08 -0.10 -0.12 0.09 -0.04 -0.03 0.02 -0.03 -0.02 6 6 -0.02 0.02 0.02 0.10 -0.07 -0.05 0.03 -0.02 -0.02 7 6 0.13 -0.01 0.02 -0.10 0.06 0.05 -0.02 0.02 0.02 8 6 0.05 -0.07 -0.07 -0.10 0.12 0.11 -0.03 0.03 0.03 9 8 -0.05 0.02 0.01 0.08 -0.08 -0.07 0.02 -0.03 -0.02 10 1 -0.14 0.13 0.12 -0.13 0.21 0.20 -0.07 0.10 0.09 11 1 -0.42 0.11 0.05 0.10 0.03 0.05 -0.03 0.03 0.02 12 1 -0.20 0.40 0.40 0.04 0.10 0.12 -0.02 0.09 0.09 13 6 -0.03 0.05 0.03 -0.02 0.02 0.03 -0.03 0.02 0.00 14 7 -0.05 -0.03 -0.02 -0.04 0.00 -0.03 0.02 -0.01 0.03 15 6 0.05 0.03 0.03 0.02 0.02 0.03 -0.01 -0.01 0.02 16 6 0.02 0.01 0.00 0.03 0.03 0.02 -0.08 -0.06 -0.05 17 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.03 0.01 -0.02 18 6 -0.01 -0.01 0.00 -0.01 -0.02 -0.06 0.00 0.03 0.17 19 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 20 6 0.01 0.01 -0.01 -0.02 -0.01 0.02 0.07 0.04 -0.07 21 1 0.02 0.02 -0.02 0.19 0.09 -0.12 -0.33 -0.17 0.21 22 1 0.03 0.03 0.04 0.16 0.13 0.12 -0.29 -0.23 -0.20 23 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 24 1 0.01 0.00 0.00 0.02 0.00 -0.05 -0.04 0.02 0.14 25 1 0.01 0.01 0.00 0.03 0.04 -0.03 -0.07 -0.10 0.07 26 1 0.00 0.00 0.00 -0.02 -0.03 0.00 0.07 0.09 0.01 27 1 -0.12 -0.08 0.06 -0.22 -0.13 0.15 0.30 0.18 -0.22 28 1 -0.09 -0.07 -0.07 -0.20 -0.15 -0.13 0.31 0.24 0.20 29 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.02 -0.01 30 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 1 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.02 0.01 0.00 32 1 -0.02 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.02 33 1 -0.04 -0.01 -0.01 0.04 0.01 0.00 -0.05 -0.02 -0.01 34 8 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 35 1 0.23 -0.19 -0.01 -0.07 0.02 0.01 0.06 -0.03 0.01 36 1 0.17 -0.06 0.08 0.06 -0.01 0.02 -0.08 0.04 0.00 37 1 0.32 -0.06 0.01 0.59 -0.18 -0.08 0.26 -0.08 -0.03 38 1 -0.03 -0.08 -0.09 -0.03 0.04 0.04 -0.01 0.01 0.00 39 1 0.06 0.03 0.00 0.09 0.03 0.03 0.04 0.01 0.01 40 1 0.05 -0.01 0.04 0.09 0.01 0.05 0.04 0.00 0.02 73 74 75 A A A Frequencies -- 1348.6184 1391.7860 1412.4548 Red. masses -- 4.1514 1.5207 1.3606 Frc consts -- 4.4486 1.7355 1.5993 IR Inten -- 38.6663 42.5132 13.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 8 -0.02 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.03 -0.03 -0.03 0.01 -0.05 -0.05 0.00 0.02 0.02 4 6 0.00 0.00 0.01 0.01 0.02 0.02 -0.01 -0.01 -0.01 5 6 0.01 0.04 0.04 0.02 -0.01 0.00 0.00 0.02 0.01 6 6 -0.01 0.01 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 7 6 -0.02 -0.01 -0.01 -0.05 0.03 0.02 0.01 -0.01 -0.01 8 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 0.00 9 8 0.00 0.02 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 10 1 0.10 -0.12 -0.11 0.14 -0.15 -0.14 -0.07 0.08 0.07 11 1 0.15 -0.05 -0.02 0.15 -0.02 0.01 -0.05 0.00 -0.01 12 1 0.06 -0.15 -0.15 0.04 -0.02 -0.02 -0.01 0.00 -0.01 13 6 0.07 -0.04 0.04 -0.10 0.07 0.00 0.08 -0.03 -0.02 14 7 -0.16 0.02 -0.12 -0.04 -0.07 0.02 -0.05 -0.04 0.03 15 6 0.09 0.06 0.27 0.04 0.03 -0.03 0.02 0.02 0.00 16 6 -0.06 -0.05 -0.07 0.03 0.02 0.01 0.02 0.01 0.00 17 6 0.11 0.06 -0.13 -0.03 -0.02 0.00 -0.01 -0.01 0.00 18 6 -0.01 0.02 0.16 -0.01 -0.01 0.00 -0.01 -0.01 0.00 19 6 -0.13 -0.11 -0.08 0.01 0.01 0.02 0.00 0.00 0.01 20 6 0.11 0.06 -0.10 0.01 0.00 -0.01 0.01 0.00 0.00 21 1 0.09 0.03 -0.08 -0.08 -0.03 0.05 0.00 -0.01 0.01 22 1 0.18 0.16 0.12 -0.12 -0.09 -0.06 -0.04 -0.03 -0.02 23 6 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.02 0.10 0.00 0.00 0.01 0.01 0.00 0.00 25 1 -0.04 -0.07 0.05 0.00 0.00 0.01 0.01 0.00 0.00 26 1 0.07 0.07 0.01 0.00 0.01 0.00 0.01 0.00 0.00 27 1 -0.37 -0.23 0.21 0.02 0.01 -0.04 -0.02 -0.01 0.00 28 1 -0.21 -0.19 -0.17 -0.01 0.01 -0.02 -0.03 -0.02 -0.03 29 6 -0.02 -0.03 0.02 0.01 0.02 -0.02 0.01 0.02 -0.01 30 6 0.00 0.02 -0.02 0.04 0.02 0.01 0.10 0.06 0.01 31 1 0.02 -0.04 0.02 -0.19 -0.04 0.06 -0.45 -0.13 0.16 32 1 -0.01 0.00 0.03 -0.10 -0.15 -0.06 -0.26 -0.40 -0.11 33 1 0.08 0.03 -0.01 -0.16 -0.09 -0.08 -0.36 -0.17 -0.15 34 8 0.03 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 35 1 -0.08 0.02 0.00 0.18 -0.14 -0.02 -0.38 0.26 -0.04 36 1 0.21 -0.09 0.01 0.71 -0.33 0.09 -0.22 0.05 0.10 37 1 -0.27 0.07 0.02 -0.15 0.06 0.03 0.04 -0.02 -0.02 38 1 0.01 0.01 0.02 0.01 0.04 0.04 0.00 -0.02 -0.02 39 1 -0.03 -0.01 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 40 1 -0.03 0.00 -0.02 -0.02 0.02 -0.01 0.00 -0.02 0.00 76 77 78 A A A Frequencies -- 1442.0394 1444.2270 1451.7782 Red. masses -- 1.2817 2.4100 2.3597 Frc consts -- 1.5704 2.9616 2.9303 IR Inten -- 0.6382 59.7515 242.7901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.04 0.05 0.01 0.00 0.01 2 8 0.00 0.00 0.00 -0.07 -0.01 -0.03 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.15 -0.07 -0.05 0.02 -0.02 -0.01 4 6 0.00 0.00 0.00 -0.08 0.04 0.02 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.10 0.12 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 -0.10 -0.11 0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.14 0.04 0.07 0.01 0.01 0.01 9 8 0.00 0.00 0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 -0.38 0.43 0.40 -0.02 0.02 0.02 11 1 0.01 0.00 0.00 -0.24 0.03 -0.02 0.00 0.00 0.00 12 1 0.01 -0.01 -0.01 -0.16 0.22 0.20 -0.02 0.04 0.05 13 6 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.06 0.00 0.03 14 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.10 0.13 -0.07 15 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.04 -0.03 16 6 0.00 0.00 -0.01 0.01 0.01 0.00 -0.07 -0.04 0.00 17 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.05 0.04 0.02 18 6 -0.02 -0.02 0.00 0.00 0.00 0.01 0.03 0.01 -0.04 19 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.05 -0.04 -0.01 20 6 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.02 21 1 0.03 0.02 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.05 22 1 0.04 0.03 0.02 -0.03 -0.02 -0.02 0.16 0.13 0.12 23 6 0.13 0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.02 24 1 -0.31 -0.51 0.07 -0.02 -0.02 0.02 -0.01 -0.05 -0.08 25 1 -0.53 -0.08 0.12 -0.03 -0.01 0.01 -0.05 0.03 -0.03 26 1 -0.48 -0.19 -0.19 -0.03 0.00 -0.01 -0.02 -0.05 0.00 27 1 0.04 0.02 -0.02 0.01 0.00 -0.02 -0.04 -0.01 0.10 28 1 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.11 0.07 0.12 29 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.09 -0.15 0.09 30 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.10 0.09 -0.02 31 1 0.01 0.01 -0.01 0.07 0.02 -0.03 -0.27 -0.23 0.21 32 1 0.00 0.01 0.00 0.05 0.07 0.01 -0.19 -0.32 0.05 33 1 0.01 0.00 0.00 0.05 0.02 0.02 -0.21 -0.12 -0.17 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 35 1 -0.02 0.01 0.00 0.08 -0.01 0.02 0.41 -0.33 0.02 36 1 -0.01 0.00 0.00 0.20 -0.12 0.01 0.01 0.10 -0.26 37 1 0.00 0.00 0.00 0.04 0.02 0.03 0.02 0.00 0.01 38 1 0.00 0.00 0.00 0.03 -0.12 -0.13 0.00 -0.02 -0.01 39 1 0.00 0.00 0.00 -0.14 -0.06 -0.16 -0.02 -0.01 -0.03 40 1 0.01 0.00 0.00 -0.16 -0.11 -0.11 -0.02 -0.02 -0.02 79 80 81 A A A Frequencies -- 1476.7617 1496.8638 1499.0783 Red. masses -- 2.7440 1.0618 1.6600 Frc consts -- 3.5258 1.4017 2.1979 IR Inten -- 36.1449 8.3294 65.7038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 -0.05 -0.06 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.06 0.04 0.03 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.05 -0.05 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.09 0.04 0.07 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.03 0.01 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 -0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.02 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 10 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.19 0.21 0.19 11 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 -0.04 12 1 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.02 -0.13 -0.15 13 6 -0.01 -0.02 0.03 0.01 0.01 0.04 -0.04 0.00 0.00 14 7 0.03 0.07 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.12 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.12 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.02 0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.12 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.14 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.24 0.10 -0.29 0.02 0.01 -0.01 -0.01 0.00 0.01 22 1 -0.15 -0.14 -0.25 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.06 0.09 0.36 0.00 0.00 0.01 0.00 0.00 -0.01 25 1 0.12 -0.15 0.14 0.01 0.00 0.00 0.00 0.00 0.00 26 1 -0.13 0.09 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.21 0.10 -0.27 0.01 0.00 -0.01 0.00 0.00 0.00 28 1 -0.17 -0.16 -0.25 0.01 0.00 0.00 0.00 0.00 0.00 29 6 -0.04 -0.06 0.04 -0.01 -0.01 0.00 -0.01 -0.01 0.00 30 6 0.02 0.03 -0.01 0.02 -0.03 0.02 0.00 0.00 0.01 31 1 -0.04 -0.12 0.09 -0.32 0.44 -0.25 -0.08 0.07 -0.03 32 1 -0.04 -0.07 0.06 -0.14 -0.19 -0.38 -0.01 -0.01 -0.12 33 1 -0.05 -0.05 -0.07 0.19 0.27 0.25 0.08 0.02 0.02 34 8 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 35 1 0.13 -0.13 0.01 -0.17 -0.22 -0.23 0.05 -0.07 -0.02 36 1 -0.06 0.09 -0.14 0.06 0.14 -0.32 0.22 -0.07 -0.08 37 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.18 -0.01 -0.05 38 1 0.00 0.00 0.01 0.01 -0.04 -0.05 -0.05 0.32 0.36 39 1 0.01 0.00 0.00 -0.04 -0.02 -0.04 0.25 0.13 0.32 40 1 0.01 0.00 0.00 -0.04 -0.03 -0.03 0.30 0.25 0.22 82 83 84 A A A Frequencies -- 1517.5310 1521.4826 1524.2771 Red. masses -- 1.0461 1.6711 1.1434 Frc consts -- 1.4193 2.2792 1.5652 IR Inten -- 5.8683 16.0083 0.1029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.05 0.06 0.00 0.01 0.02 2 8 0.00 0.00 0.00 0.05 0.01 0.02 0.02 0.00 0.00 3 6 0.00 0.00 0.00 -0.11 0.05 0.03 -0.04 0.02 0.01 4 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.01 -0.01 -0.02 5 6 0.00 0.00 0.00 0.12 0.00 0.03 0.05 0.00 0.01 6 6 0.00 0.00 0.00 -0.06 0.04 0.03 -0.03 0.02 0.02 7 6 0.00 0.00 0.00 0.03 -0.03 -0.03 0.01 -0.01 -0.01 8 6 0.00 0.00 0.00 0.04 -0.01 0.00 0.02 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.02 0.02 0.02 11 1 0.00 0.00 0.00 -0.04 -0.02 -0.03 -0.01 -0.01 -0.02 12 1 0.00 0.00 0.00 0.03 -0.17 -0.19 0.02 -0.07 -0.08 13 6 0.00 0.00 0.00 -0.04 0.01 0.00 -0.01 0.01 0.02 14 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.20 0.25 -0.21 0.00 -0.01 -0.02 0.00 0.00 0.00 25 1 -0.08 -0.36 0.47 -0.01 0.01 -0.01 0.00 0.00 0.00 26 1 0.23 -0.62 -0.22 0.01 0.01 0.00 0.00 0.00 0.00 27 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 30 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.02 -0.01 -0.04 31 1 0.00 0.00 0.00 -0.11 -0.10 0.09 0.27 0.09 -0.11 32 1 0.00 0.00 0.00 0.08 0.16 -0.28 -0.10 -0.22 0.59 33 1 0.00 0.00 0.00 0.23 -0.20 -0.16 -0.44 0.31 0.23 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 1 0.00 0.00 0.00 0.03 -0.02 0.02 -0.09 -0.11 -0.12 36 1 0.00 0.00 0.00 0.13 -0.06 -0.02 0.12 0.03 -0.16 37 1 0.00 0.00 0.00 0.02 -0.06 -0.06 0.00 -0.02 -0.02 38 1 0.00 0.00 0.00 0.02 -0.30 -0.33 0.01 -0.04 -0.11 39 1 0.00 0.00 0.00 -0.12 -0.11 -0.40 0.02 -0.02 -0.13 40 1 0.00 0.00 0.00 -0.18 -0.36 -0.18 -0.05 -0.13 -0.06 85 86 87 A A A Frequencies -- 1527.9762 1529.1049 1530.1199 Red. masses -- 1.0572 1.1011 1.1364 Frc consts -- 1.4542 1.5169 1.5676 IR Inten -- 21.1545 18.8053 4.6564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 2 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 6 0.01 0.00 0.02 0.02 0.01 0.04 0.01 0.01 0.03 14 7 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.02 0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 19 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.02 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.02 21 1 0.01 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.04 22 1 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.06 0.05 0.06 23 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.04 24 1 0.01 -0.02 -0.07 0.02 -0.12 -0.33 -0.03 0.20 0.53 25 1 -0.05 0.02 -0.03 -0.23 0.10 -0.13 0.38 -0.17 0.22 26 1 0.05 0.00 0.01 0.24 0.01 0.06 -0.37 -0.02 -0.09 27 1 0.01 0.00 -0.01 0.03 0.02 -0.03 -0.05 -0.03 0.05 28 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 0.04 29 6 0.01 0.02 0.00 0.02 0.03 -0.01 0.02 0.03 -0.01 30 6 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 31 1 0.03 -0.13 0.08 0.09 -0.22 0.14 0.06 -0.16 0.10 32 1 0.05 0.08 -0.01 0.08 0.13 0.05 0.07 0.10 0.03 33 1 0.02 -0.12 -0.10 0.00 -0.19 -0.16 0.00 -0.14 -0.12 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 35 1 -0.12 -0.13 -0.15 -0.22 -0.25 -0.28 -0.17 -0.16 -0.20 36 1 0.04 0.09 -0.20 0.07 0.18 -0.38 0.07 0.11 -0.25 37 1 0.00 -0.01 0.02 0.01 0.02 -0.01 0.01 0.01 0.00 38 1 0.10 0.48 -0.43 -0.05 -0.19 0.22 -0.02 -0.06 0.08 39 1 0.41 0.11 0.17 -0.18 -0.04 -0.03 -0.06 -0.01 0.00 40 1 -0.40 0.05 -0.18 0.20 0.02 0.10 0.07 0.02 0.04 88 89 90 A A A Frequencies -- 1545.5248 1584.3431 1597.2387 Red. masses -- 1.0715 2.9335 3.8642 Frc consts -- 1.5080 4.3385 5.8082 IR Inten -- 51.5592 119.3056 257.2859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.01 2 8 -0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.04 3 6 0.03 -0.01 0.00 0.00 0.00 0.00 -0.16 -0.09 -0.14 4 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.20 -0.04 0.00 5 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.12 0.08 0.06 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.06 7 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.20 -0.03 0.01 8 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.18 0.16 0.13 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 -0.04 10 1 0.02 -0.02 -0.02 -0.01 0.01 0.01 0.05 -0.03 -0.03 11 1 0.03 0.00 0.00 0.02 -0.01 0.00 -0.45 0.13 0.05 12 1 0.00 0.02 0.02 0.01 -0.01 -0.02 -0.17 0.21 0.19 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.01 14 7 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.17 0.12 0.00 0.01 0.01 0.00 16 6 0.00 0.00 0.00 -0.09 -0.08 -0.12 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.08 -0.04 0.12 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.15 0.10 -0.02 0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.07 -0.06 -0.09 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.09 -0.05 0.11 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.34 0.20 -0.19 0.01 0.01 -0.01 22 1 0.00 0.00 0.00 0.32 0.25 0.13 0.01 0.01 0.01 23 6 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.36 0.22 -0.18 0.02 0.01 -0.01 28 1 0.00 0.00 0.00 0.36 0.27 0.16 0.02 0.01 0.01 29 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 32 1 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 0.04 33 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 34 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.02 0.06 0.02 -0.02 -0.03 -0.04 36 1 -0.02 0.01 0.00 0.03 -0.05 0.07 0.02 0.01 -0.06 37 1 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.54 0.14 0.04 38 1 -0.03 0.28 0.25 0.00 0.00 0.00 0.02 -0.04 -0.05 39 1 0.48 0.00 -0.46 -0.01 0.00 0.01 0.00 -0.05 -0.18 40 1 0.32 -0.55 0.03 0.00 0.01 0.00 -0.03 -0.18 -0.07 91 92 93 A A A Frequencies -- 1674.4094 1704.6397 1714.0440 Red. masses -- 6.6801 6.5980 6.4895 Frc consts -- 11.0346 11.2960 11.2332 IR Inten -- 2.5802 13.1921 5.6633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.04 0.21 0.23 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.04 -0.10 -0.10 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.06 0.20 0.24 0.00 0.01 0.02 6 6 0.00 0.00 0.00 0.05 -0.25 -0.26 0.01 -0.02 -0.02 7 6 0.00 0.00 0.00 0.02 0.11 0.13 -0.01 0.01 0.01 8 6 0.00 0.00 -0.01 -0.15 -0.18 -0.24 0.00 -0.01 -0.01 9 8 0.00 0.00 0.00 0.01 0.03 0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.22 -0.25 -0.23 0.01 -0.01 -0.01 11 1 0.01 0.00 0.00 0.07 0.12 0.15 0.01 0.00 0.01 12 1 0.00 0.00 -0.01 -0.21 0.30 0.28 -0.01 0.02 0.02 13 6 0.00 -0.01 0.01 -0.01 -0.02 -0.02 0.00 0.00 -0.01 14 7 0.00 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 15 6 -0.02 0.03 0.37 -0.01 -0.01 -0.01 0.16 0.11 -0.02 16 6 -0.07 -0.08 -0.20 0.02 0.01 0.01 -0.24 -0.18 -0.06 17 6 -0.08 -0.02 0.21 -0.02 -0.01 0.00 0.27 0.17 -0.11 18 6 0.00 -0.07 -0.37 0.01 0.01 0.00 -0.20 -0.13 0.01 19 6 0.09 0.10 0.22 -0.02 -0.01 -0.01 0.25 0.19 0.08 20 6 0.10 0.03 -0.23 0.01 0.01 0.00 -0.24 -0.15 0.10 21 1 -0.26 -0.17 0.00 -0.01 0.00 0.02 0.20 0.10 -0.23 22 1 -0.27 -0.19 0.01 0.02 0.02 0.02 -0.22 -0.19 -0.22 23 6 0.00 0.01 0.03 0.00 0.00 0.00 0.03 0.02 0.00 24 1 0.01 0.07 0.14 0.00 0.00 0.00 0.03 0.03 0.01 25 1 0.23 0.02 0.03 -0.01 0.00 0.00 0.03 0.00 0.03 26 1 -0.24 -0.07 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.02 27 1 0.21 0.15 0.01 0.01 0.01 -0.02 -0.25 -0.13 0.26 28 1 0.22 0.12 -0.05 -0.01 -0.01 -0.01 0.18 0.16 0.23 29 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.01 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 32 1 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 33 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 34 8 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.02 35 1 0.02 -0.03 0.00 0.04 -0.06 -0.03 0.03 0.01 0.01 36 1 -0.03 0.03 -0.04 0.15 -0.05 -0.10 0.02 -0.03 0.02 37 1 0.00 0.00 0.00 -0.13 -0.07 -0.10 -0.02 0.00 -0.01 38 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1717.3097 1836.3361 3070.8425 Red. masses -- 6.8543 11.1044 1.0344 Frc consts -- 11.9099 22.0623 5.7469 IR Inten -- 20.8886 295.9170 37.2868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.04 2 8 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.34 0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.00 0.04 0.01 0.00 0.01 0.00 0.00 0.00 6 6 -0.14 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.36 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.35 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.16 -0.18 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.35 0.12 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 -0.06 -0.10 -0.01 0.01 0.01 0.00 0.00 0.00 13 6 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 7 -0.01 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.05 0.02 0.03 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 0.04 0.01 -0.04 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 23 6 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 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 28 1 0.01 0.00 0.01 0.02 -0.05 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.57 -0.13 0.49 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.06 -0.01 -0.03 0.00 0.00 0.00 31 1 0.00 0.01 0.00 -0.14 0.04 -0.04 0.00 0.00 0.00 32 1 0.00 -0.01 0.00 -0.11 -0.08 -0.11 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.27 0.11 0.09 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.35 0.09 -0.31 0.00 0.00 0.00 35 1 -0.03 0.04 0.02 0.01 0.03 -0.01 0.00 0.00 0.00 36 1 0.07 -0.04 0.00 0.05 -0.05 0.06 0.00 -0.01 0.00 37 1 0.43 -0.10 -0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.02 38 1 0.00 0.06 0.06 0.00 0.00 0.00 0.32 -0.03 0.04 39 1 0.02 0.01 0.06 0.00 0.00 0.00 -0.13 0.59 -0.16 40 1 0.03 0.06 0.02 0.00 0.00 0.00 -0.33 -0.18 0.60 97 98 99 A A A Frequencies -- 3080.1745 3089.8379 3097.5576 Red. masses -- 1.0365 1.0423 1.0609 Frc consts -- 5.7937 5.8627 5.9973 IR Inten -- 28.4139 0.1726 25.1821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.04 0.05 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.51 -0.36 0.16 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.04 0.43 0.36 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.06 0.18 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 0.01 0.01 0.01 31 1 0.00 0.00 0.00 0.04 0.37 0.60 -0.01 -0.13 -0.21 32 1 0.00 0.00 0.00 0.40 -0.30 -0.04 -0.14 0.11 0.01 33 1 0.00 0.00 0.00 -0.01 0.22 -0.29 0.00 -0.09 0.11 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.05 0.08 -0.09 0.17 0.25 -0.32 36 1 0.00 0.00 0.00 -0.11 -0.25 -0.12 -0.31 -0.69 -0.33 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 100 101 102 A A A Frequencies -- 3138.1152 3146.8173 3148.3210 Red. masses -- 1.1064 1.1014 1.1002 Frc consts -- 6.4193 6.4259 6.4251 IR Inten -- 30.3712 13.1614 8.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.07 -0.04 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 0.00 -0.05 0.08 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.60 -0.40 0.19 0.01 0.00 0.00 25 1 0.00 0.00 0.00 0.03 -0.45 -0.39 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.05 -0.09 0.27 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.35 -0.48 0.66 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.37 -0.19 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.17 -0.69 0.18 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 -0.33 -0.16 0.56 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3164.2894 3167.0168 3205.9209 Red. masses -- 1.1029 1.0988 1.0887 Frc consts -- 6.5067 6.4931 6.5924 IR Inten -- 12.3946 3.2661 22.8984 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 0.00 0.00 2 8 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 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 -0.02 0.00 0.04 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.28 0.55 22 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.21 0.07 -0.42 23 6 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.12 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.04 0.44 0.35 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.11 -0.29 0.74 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.21 0.23 0.47 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.08 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.05 0.05 0.06 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.05 -0.33 -0.53 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.61 -0.44 -0.03 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 0.13 -0.14 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 36 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.01 0.01 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 106 107 108 A A A Frequencies -- 3206.3422 3206.8527 3212.1211 Red. masses -- 1.1011 1.0898 1.1030 Frc consts -- 6.6695 6.6031 6.7055 IR Inten -- 17.7010 5.8371 2.9311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 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 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.03 -0.06 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 0.01 0.00 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.00 21 1 -0.03 -0.03 -0.07 -0.15 -0.18 -0.35 0.00 0.00 0.01 22 1 -0.02 -0.01 0.05 -0.17 -0.06 0.35 0.00 0.00 -0.01 23 6 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 0.01 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 27 1 -0.02 -0.02 -0.04 0.30 0.33 0.67 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.05 0.02 -0.10 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 -0.07 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.11 0.15 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 -0.22 -0.03 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.56 0.70 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 37 1 0.04 0.12 0.14 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.91 -0.10 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 39 1 0.03 -0.21 0.06 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.08 0.06 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 3215.3340 3222.6485 3225.7066 Red. masses -- 1.0906 1.0953 1.0886 Frc consts -- 6.6431 6.7023 6.6734 IR Inten -- 3.9469 10.0850 0.7539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.05 0.06 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 -0.07 -0.01 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.03 -0.04 0.00 0.00 0.00 -0.09 -0.31 -0.37 12 1 0.03 0.00 0.01 0.01 0.00 0.00 0.81 0.09 0.29 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.03 0.01 -0.06 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.22 0.26 0.51 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 -0.34 -0.12 0.69 0.00 0.00 -0.01 23 6 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 -0.01 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.00 0.01 28 1 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.01 0.00 0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 36 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.19 -0.63 -0.72 0.00 0.00 0.00 0.01 0.03 0.03 38 1 0.17 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 39 1 0.01 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.03 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3240.0320 3255.6939 3777.9148 Red. masses -- 1.0951 1.0939 1.0648 Frc consts -- 6.7736 6.8312 8.9545 IR Inten -- 2.2587 2.2034 123.4411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 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 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.05 -0.06 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.23 0.45 11 1 0.16 0.55 0.65 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.46 0.05 0.16 -0.04 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.04 0.01 -0.08 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 23 6 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 0.01 0.06 0.06 0.12 0.00 0.00 0.00 28 1 -0.02 -0.01 0.03 -0.43 -0.17 0.87 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 285.13649 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3177.855069 11997.288453 13003.700285 X 0.999763 0.021223 0.004871 Y -0.021336 0.999469 0.024640 Z -0.004346 -0.024738 0.999685 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02726 0.00722 0.00666 Rotational constants (GHZ): 0.56791 0.15043 0.13879 Zero-point vibrational energy 877379.1 (Joules/Mol) 209.69863 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.21 39.11 77.55 96.83 101.95 (Kelvin) 108.69 125.59 139.66 194.90 222.01 252.26 265.45 306.40 346.90 397.70 429.19 454.71 464.62 516.68 527.12 551.51 589.31 606.54 618.49 648.01 679.86 724.18 753.34 777.42 815.94 836.23 865.73 880.04 928.51 944.78 1019.98 1036.32 1062.68 1098.68 1184.74 1198.46 1219.06 1227.78 1241.74 1247.15 1305.31 1373.60 1385.44 1402.71 1424.73 1450.06 1464.85 1496.59 1531.00 1537.86 1549.75 1596.09 1655.75 1675.19 1703.26 1719.48 1741.89 1754.03 1773.12 1809.62 1814.48 1834.96 1881.69 1896.33 1909.40 1935.99 1938.81 1940.36 2002.47 2032.20 2074.77 2077.92 2088.78 2124.73 2153.65 2156.84 2183.39 2189.07 2193.09 2198.41 2200.04 2201.50 2223.66 2279.51 2298.07 2409.10 2452.59 2466.12 2470.82 2642.07 4418.25 4431.68 4445.58 4456.69 4515.04 4527.56 4529.73 4552.70 4556.63 4612.60 4613.21 4613.94 4621.52 4626.14 4636.67 4641.07 4661.68 4684.21 5435.57 Zero-point correction= 0.334176 (Hartree/Particle) Thermal correction to Energy= 0.354189 Thermal correction to Enthalpy= 0.355133 Thermal correction to Gibbs Free Energy= 0.283790 Sum of electronic and zero-point Energies= -938.943921 Sum of electronic and thermal Energies= -938.923908 Sum of electronic and thermal Enthalpies= -938.922964 Sum of electronic and thermal Free Energies= -938.994307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 222.257 75.895 150.155 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.841 Rotational 0.889 2.981 34.560 Vibrational 220.480 69.934 72.753 Vibration 1 0.593 1.986 7.061 Vibration 2 0.593 1.984 6.025 Vibration 3 0.596 1.976 4.669 Vibration 4 0.598 1.970 4.231 Vibration 5 0.598 1.968 4.129 Vibration 6 0.599 1.965 4.003 Vibration 7 0.601 1.958 3.720 Vibration 8 0.603 1.951 3.512 Vibration 9 0.613 1.918 2.867 Vibration 10 0.620 1.898 2.618 Vibration 11 0.627 1.873 2.378 Vibration 12 0.631 1.861 2.282 Vibration 13 0.644 1.821 2.018 Vibration 14 0.658 1.777 1.795 Vibration 15 0.678 1.717 1.556 Vibration 16 0.691 1.677 1.426 Vibration 17 0.703 1.643 1.331 Vibration 18 0.708 1.630 1.295 Vibration 19 0.734 1.557 1.126 Vibration 20 0.739 1.541 1.095 Vibration 21 0.753 1.506 1.026 Vibration 22 0.774 1.449 0.928 Vibration 23 0.784 1.423 0.887 Vibration 24 0.791 1.405 0.859 Vibration 25 0.809 1.360 0.795 Vibration 26 0.829 1.311 0.731 Vibration 27 0.859 1.243 0.650 Vibration 28 0.879 1.198 0.602 Vibration 29 0.895 1.161 0.565 Vibration 30 0.923 1.102 0.510 Vibration 31 0.938 1.072 0.483 Vibration 32 0.960 1.028 0.447 Vibration 33 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.292405-130 -130.534015 -300.565678 Total V=0 0.149956D+24 23.175963 53.364628 Vib (Bot) 0.193848-145 -145.712538 -335.515518 Vib (Bot) 1 0.128422D+02 1.108640 2.552739 Vib (Bot) 2 0.761712D+01 0.881791 2.030398 Vib (Bot) 3 0.383357D+01 0.583604 1.343797 Vib (Bot) 4 0.306547D+01 0.486497 1.120201 Vib (Bot) 5 0.291033D+01 0.463943 1.068267 Vib (Bot) 6 0.272804D+01 0.435851 1.003583 Vib (Bot) 7 0.235653D+01 0.372273 0.857190 Vib (Bot) 8 0.211546D+01 0.325406 0.749275 Vib (Bot) 9 0.150283D+01 0.176910 0.407350 Vib (Bot) 10 0.131245D+01 0.118082 0.271894 Vib (Bot) 11 0.114737D+01 0.059703 0.137472 Vib (Bot) 12 0.108691D+01 0.036193 0.083338 Vib (Bot) 13 0.931535D+00 -0.030801 -0.070922 Vib (Bot) 14 0.812837D+00 -0.089997 -0.207225 Vib (Bot) 15 0.696853D+00 -0.156859 -0.361181 Vib (Bot) 16 0.638146D+00 -0.195080 -0.449189 Vib (Bot) 17 0.596202D+00 -0.224606 -0.517176 Vib (Bot) 18 0.581097D+00 -0.235752 -0.542838 Vib (Bot) 19 0.510709D+00 -0.291827 -0.671955 Vib (Bot) 20 0.498156D+00 -0.302635 -0.696842 Vib (Bot) 21 0.470592D+00 -0.327355 -0.753764 Vib (Bot) 22 0.432081D+00 -0.364435 -0.839142 Vib (Bot) 23 0.416012D+00 -0.380894 -0.877040 Vib (Bot) 24 0.405370D+00 -0.392149 -0.902955 Vib (Bot) 25 0.380633D+00 -0.419494 -0.965920 Vib (Bot) 26 0.356202D+00 -0.448304 -1.032258 Vib (Bot) 27 0.325563D+00 -0.487366 -1.122201 Vib (Bot) 28 0.307262D+00 -0.512491 -1.180055 Vib (Bot) 29 0.293125D+00 -0.532947 -1.227156 Vib (Bot) 30 0.272159D+00 -0.565177 -1.301368 Vib (Bot) 31 0.261861D+00 -0.581928 -1.339940 Vib (Bot) 32 0.247723D+00 -0.606034 -1.395446 Vib (Bot) 33 0.241191D+00 -0.617639 -1.422166 Vib (V=0) 0.994124D+08 7.997441 18.414787 Vib (V=0) 1 0.133520D+02 1.125545 2.591663 Vib (V=0) 2 0.813351D+01 0.910278 2.095992 Vib (V=0) 3 0.436604D+01 0.640088 1.473857 Vib (V=0) 4 0.360598D+01 0.557023 1.282594 Vib (V=0) 5 0.345297D+01 0.538193 1.239235 Vib (V=0) 6 0.327348D+01 0.515010 1.185854 Vib (V=0) 7 0.290899D+01 0.463742 1.067806 Vib (V=0) 8 0.267375D+01 0.427121 0.983482 Vib (V=0) 9 0.208382D+01 0.318861 0.734205 Vib (V=0) 10 0.190446D+01 0.279773 0.644200 Vib (V=0) 11 0.175158D+01 0.243430 0.560519 Vib (V=0) 12 0.169640D+01 0.229528 0.528508 Vib (V=0) 13 0.155724D+01 0.192356 0.442915 Vib (V=0) 14 0.145431D+01 0.162656 0.374530 Vib (V=0) 15 0.135767D+01 0.132795 0.305773 Vib (V=0) 16 0.131070D+01 0.117502 0.270559 Vib (V=0) 17 0.127811D+01 0.106569 0.245383 Vib (V=0) 18 0.126660D+01 0.102639 0.236335 Vib (V=0) 19 0.121472D+01 0.084476 0.194513 Vib (V=0) 20 0.120580D+01 0.081277 0.187147 Vib (V=0) 21 0.118663D+01 0.074314 0.171115 Vib (V=0) 22 0.116083D+01 0.064768 0.149134 Vib (V=0) 23 0.115044D+01 0.060862 0.140141 Vib (V=0) 24 0.114368D+01 0.058305 0.134252 Vib (V=0) 25 0.112840D+01 0.052461 0.120797 Vib (V=0) 26 0.111391D+01 0.046848 0.107872 Vib (V=0) 27 0.109665D+01 0.040068 0.092260 Vib (V=0) 28 0.108686D+01 0.036175 0.083297 Vib (V=0) 29 0.107959D+01 0.033258 0.076580 Vib (V=0) 30 0.106927D+01 0.029088 0.066978 Vib (V=0) 31 0.106442D+01 0.027114 0.062431 Vib (V=0) 32 0.105800D+01 0.024487 0.056382 Vib (V=0) 33 0.105513D+01 0.023307 0.053667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.189249D+09 8.277034 19.058576 Rotational 0.797055D+07 6.901488 15.891264 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004158 -0.000002368 0.000017102 2 8 -0.000002223 -0.000001505 -0.000003675 3 6 0.000003139 -0.000004273 -0.000000803 4 6 -0.000005999 0.000000215 0.000002038 5 6 0.000003322 -0.000000129 0.000002768 6 6 0.000002515 0.000000358 -0.000002497 7 6 -0.000000774 -0.000000417 0.000000659 8 6 0.000003099 -0.000001430 0.000011659 9 8 0.000000350 -0.000006221 0.000005223 10 1 -0.000001110 0.000000515 0.000004761 11 1 0.000001337 -0.000000293 0.000003079 12 1 0.000001268 -0.000000587 0.000000923 13 6 -0.000004590 -0.000000253 0.000003894 14 7 -0.000002198 -0.000001518 -0.000006375 15 6 0.000000492 0.000003151 0.000003334 16 6 -0.000000829 0.000001280 -0.000005200 17 6 0.000003442 0.000000531 -0.000002887 18 6 0.000002290 0.000003466 -0.000001438 19 6 0.000001371 0.000001915 -0.000005221 20 6 0.000002303 -0.000000164 -0.000002949 21 1 -0.000001042 0.000001708 -0.000002635 22 1 0.000001161 0.000001801 -0.000003321 23 6 0.000002769 0.000003229 -0.000004498 24 1 0.000003809 0.000003340 -0.000005745 25 1 0.000005064 0.000002969 -0.000004226 26 1 0.000004073 0.000002822 -0.000004576 27 1 0.000003512 0.000002292 -0.000003133 28 1 0.000001944 0.000001693 -0.000001480 29 6 -0.000002358 0.000002571 -0.000000926 30 6 -0.000006548 -0.000002844 -0.000000643 31 1 -0.000001865 -0.000000280 -0.000000795 32 1 -0.000001550 -0.000000381 0.000000641 33 1 -0.000003304 0.000000154 -0.000000804 34 8 0.000000756 0.000000654 -0.000002120 35 1 0.000001045 0.000000312 -0.000001137 36 1 -0.000002643 -0.000000387 -0.000001116 37 1 -0.000000215 -0.000002253 0.000002869 38 1 -0.000002772 -0.000003713 0.000005028 39 1 -0.000003958 -0.000002288 0.000002290 40 1 -0.000000926 -0.000003670 0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017102 RMS 0.000003382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007107 RMS 0.000001217 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 --- 0.00033 0.00122 0.00198 0.00274 0.00644 Eigenvalues --- 0.00691 0.01008 0.01087 0.01521 0.01544 Eigenvalues --- 0.01638 0.01764 0.01813 0.01841 0.01938 Eigenvalues --- 0.01981 0.02091 0.02170 0.02304 0.02423 Eigenvalues --- 0.02467 0.02543 0.02560 0.02634 0.02699 Eigenvalues --- 0.02761 0.02972 0.03155 0.04272 0.05293 Eigenvalues --- 0.05808 0.05900 0.05924 0.06082 0.06344 Eigenvalues --- 0.09117 0.09161 0.09407 0.10896 0.11383 Eigenvalues --- 0.11571 0.11928 0.11954 0.12441 0.12531 Eigenvalues --- 0.12693 0.12910 0.13762 0.13987 0.14135 Eigenvalues --- 0.14355 0.14455 0.15000 0.17653 0.17897 Eigenvalues --- 0.18523 0.18670 0.18733 0.19094 0.19177 Eigenvalues --- 0.19431 0.19533 0.19957 0.20367 0.21531 Eigenvalues --- 0.21990 0.23072 0.23607 0.23808 0.25908 Eigenvalues --- 0.27076 0.29698 0.30343 0.30819 0.32904 Eigenvalues --- 0.33252 0.33949 0.34084 0.34359 0.34424 Eigenvalues --- 0.34700 0.34820 0.35097 0.35345 0.35374 Eigenvalues --- 0.35517 0.36031 0.36211 0.36233 0.36390 Eigenvalues --- 0.36594 0.36714 0.36936 0.37267 0.37352 Eigenvalues --- 0.38273 0.40132 0.40416 0.42442 0.43676 Eigenvalues --- 0.44310 0.45384 0.47645 0.48835 0.49643 Eigenvalues --- 0.49788 0.50230 0.50794 0.52319 0.53359 Eigenvalues --- 0.53643 0.57130 0.58707 0.89058 Angle between quadratic step and forces= 77.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012588 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66655 -0.00001 0.00000 -0.00003 -0.00003 2.66652 R2 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R3 2.07191 0.00000 0.00000 0.00001 0.00001 2.07191 R4 2.07191 0.00000 0.00000 0.00001 0.00001 2.07192 R5 2.58475 0.00000 0.00000 0.00000 0.00000 2.58476 R6 2.62085 0.00000 0.00000 -0.00001 -0.00001 2.62084 R7 2.65686 0.00000 0.00000 0.00002 0.00002 2.65688 R8 2.64801 0.00000 0.00000 0.00001 0.00001 2.64802 R9 2.05281 0.00000 0.00000 0.00000 0.00000 2.05281 R10 2.62614 0.00000 0.00000 -0.00001 -0.00001 2.62613 R11 2.86913 0.00000 0.00000 -0.00001 -0.00001 2.86912 R12 2.63675 0.00000 0.00000 0.00001 0.00001 2.63676 R13 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 R14 2.61748 0.00000 0.00000 -0.00001 -0.00001 2.61747 R15 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R16 2.56251 0.00000 0.00000 0.00000 0.00000 2.56252 R17 1.83460 0.00000 0.00000 0.00000 0.00000 1.83460 R18 2.76087 0.00000 0.00000 0.00000 0.00000 2.76086 R19 2.06592 0.00000 0.00000 0.00000 0.00000 2.06593 R20 2.07016 0.00000 0.00000 0.00000 0.00000 2.07017 R21 2.70188 0.00000 0.00000 0.00001 0.00001 2.70189 R22 2.61956 0.00000 0.00000 0.00000 0.00000 2.61956 R23 2.64003 0.00000 0.00000 -0.00001 -0.00001 2.64002 R24 2.63384 0.00000 0.00000 0.00001 0.00001 2.63385 R25 2.62385 0.00000 0.00000 0.00001 0.00001 2.62386 R26 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R27 2.64111 0.00000 0.00000 -0.00001 -0.00001 2.64111 R28 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R29 2.63476 0.00000 0.00000 0.00001 0.00001 2.63476 R30 2.84850 0.00000 0.00000 0.00000 0.00000 2.84850 R31 2.62970 0.00000 0.00000 -0.00001 -0.00001 2.62969 R32 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 R33 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R34 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 R35 2.06718 0.00000 0.00000 0.00000 0.00000 2.06717 R36 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R37 2.86780 0.00000 0.00000 0.00000 0.00000 2.86780 R38 2.29679 0.00000 0.00000 0.00000 0.00000 2.29679 R39 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R40 2.06638 0.00000 0.00000 -0.00001 -0.00001 2.06637 R41 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 A1 1.85623 0.00000 0.00000 0.00001 0.00001 1.85624 A2 1.93747 0.00000 0.00000 0.00001 0.00001 1.93749 A3 1.93666 0.00000 0.00000 0.00002 0.00002 1.93667 A4 1.91196 0.00000 0.00000 -0.00001 -0.00001 1.91194 A5 1.91215 0.00000 0.00000 -0.00001 -0.00001 1.91214 A6 1.90866 0.00000 0.00000 -0.00002 -0.00002 1.90864 A7 2.04803 0.00000 0.00000 0.00001 0.00001 2.04805 A8 2.19857 0.00000 0.00000 0.00000 0.00000 2.19858 A9 1.98497 0.00000 0.00000 -0.00001 -0.00001 1.98496 A10 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A11 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A12 2.10222 0.00000 0.00000 0.00001 0.00001 2.10223 A13 2.08558 0.00000 0.00000 -0.00002 -0.00002 2.08556 A14 2.08409 0.00000 0.00000 0.00000 0.00000 2.08408 A15 2.08038 0.00000 0.00000 -0.00001 -0.00001 2.08037 A16 2.11835 0.00000 0.00000 0.00002 0.00002 2.11837 A17 2.10455 0.00000 0.00000 0.00000 0.00000 2.10455 A18 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A19 2.08942 0.00000 0.00000 -0.00001 -0.00001 2.08941 A20 2.09703 0.00000 0.00000 0.00000 0.00000 2.09704 A21 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A22 2.06566 0.00000 0.00000 -0.00001 -0.00001 2.06566 A23 2.08568 0.00000 0.00000 -0.00001 -0.00001 2.08568 A24 2.09529 0.00000 0.00000 -0.00001 -0.00001 2.09528 A25 2.10220 0.00000 0.00000 0.00001 0.00001 2.10221 A26 1.87576 0.00000 0.00000 0.00000 0.00000 1.87577 A27 1.99393 0.00000 0.00000 0.00001 0.00001 1.99394 A28 1.90717 0.00000 0.00000 0.00002 0.00002 1.90718 A29 1.91437 0.00000 0.00000 -0.00001 -0.00001 1.91436 A30 1.86709 0.00000 0.00000 -0.00001 -0.00001 1.86708 A31 1.91976 0.00000 0.00000 -0.00001 -0.00001 1.91975 A32 1.85595 0.00000 0.00000 -0.00001 -0.00001 1.85594 A33 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 A34 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A35 2.08807 0.00000 0.00000 -0.00001 -0.00001 2.08806 A36 2.11394 0.00000 0.00000 0.00001 0.00001 2.11395 A37 2.09126 0.00000 0.00000 -0.00002 -0.00002 2.09125 A38 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A39 2.09403 0.00000 0.00000 0.00000 0.00000 2.09402 A40 2.08526 0.00000 0.00000 0.00001 0.00001 2.08527 A41 2.10378 0.00000 0.00000 -0.00001 -0.00001 2.10377 A42 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A43 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 A44 2.08262 0.00000 0.00000 0.00000 0.00000 2.08262 A45 2.05760 0.00000 0.00000 0.00000 0.00000 2.05761 A46 2.10851 0.00000 0.00000 0.00001 0.00001 2.10853 A47 2.11684 0.00000 0.00000 -0.00001 -0.00001 2.11682 A48 2.11402 0.00000 0.00000 0.00000 0.00000 2.11401 A49 2.08656 0.00000 0.00000 0.00000 0.00000 2.08655 A50 2.08255 0.00000 0.00000 0.00001 0.00001 2.08256 A51 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A52 2.08982 0.00000 0.00000 -0.00001 -0.00001 2.08981 A53 2.09190 0.00000 0.00000 0.00001 0.00001 2.09191 A54 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A55 1.94105 0.00000 0.00000 0.00000 0.00000 1.94105 A56 1.94273 0.00000 0.00000 0.00000 0.00000 1.94273 A57 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A58 1.87895 0.00000 0.00000 -0.00001 -0.00001 1.87894 A59 1.88708 0.00000 0.00000 0.00000 0.00000 1.88708 A60 2.03034 0.00000 0.00000 -0.00001 -0.00001 2.03033 A61 2.13370 0.00000 0.00000 0.00000 0.00000 2.13370 A62 2.11884 0.00000 0.00000 0.00001 0.00001 2.11885 A63 1.93276 0.00000 0.00000 -0.00004 -0.00004 1.93272 A64 1.95442 0.00000 0.00000 0.00003 0.00003 1.95445 A65 1.86928 0.00000 0.00000 0.00000 0.00000 1.86928 A66 1.88759 0.00000 0.00000 0.00002 0.00002 1.88761 A67 1.90204 0.00000 0.00000 -0.00001 -0.00001 1.90203 A68 1.91736 0.00000 0.00000 0.00000 0.00000 1.91736 D1 3.13686 0.00000 0.00000 -0.00015 -0.00015 3.13671 D2 -1.06777 0.00000 0.00000 -0.00015 -0.00015 -1.06792 D3 1.05853 0.00000 0.00000 -0.00015 -0.00015 1.05838 D4 0.00350 0.00000 0.00000 0.00010 0.00010 0.00360 D5 3.13589 0.00000 0.00000 0.00008 0.00008 3.13596 D6 3.13833 0.00000 0.00000 -0.00001 -0.00001 3.13832 D7 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D8 0.00650 0.00000 0.00000 0.00002 0.00002 0.00652 D9 -3.13170 0.00000 0.00000 -0.00001 -0.00001 -3.13171 D10 -3.13351 0.00000 0.00000 0.00003 0.00003 -3.13348 D11 0.00212 0.00000 0.00000 0.00004 0.00004 0.00216 D12 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D13 3.13509 0.00000 0.00000 0.00002 0.00002 3.13511 D14 -0.00910 0.00000 0.00000 -0.00003 -0.00003 -0.00913 D15 3.10395 0.00000 0.00000 -0.00002 -0.00002 3.10393 D16 3.12913 0.00000 0.00000 0.00000 0.00000 3.12912 D17 -0.04100 0.00000 0.00000 0.00001 0.00001 -0.04100 D18 0.00583 0.00000 0.00000 0.00001 0.00001 0.00585 D19 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D20 -3.10658 0.00000 0.00000 0.00000 0.00000 -3.10658 D21 0.03385 0.00000 0.00000 -0.00001 -0.00001 0.03384 D22 2.60736 0.00000 0.00000 0.00005 0.00005 2.60740 D23 -1.58525 0.00000 0.00000 0.00006 0.00006 -1.58519 D24 0.44292 0.00000 0.00000 0.00005 0.00005 0.44298 D25 -0.56335 0.00000 0.00000 0.00006 0.00006 -0.56329 D26 1.52723 0.00000 0.00000 0.00007 0.00007 1.52730 D27 -2.72778 0.00000 0.00000 0.00006 0.00006 -2.72772 D28 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D29 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D30 -3.14034 0.00000 0.00000 0.00003 0.00003 -3.14031 D31 0.00239 0.00000 0.00000 0.00003 0.00003 0.00241 D32 -0.00276 0.00000 0.00000 -0.00002 -0.00002 -0.00278 D33 -3.13837 0.00000 0.00000 -0.00003 -0.00003 -3.13840 D34 3.13773 0.00000 0.00000 -0.00002 -0.00002 3.13771 D35 0.00213 0.00000 0.00000 -0.00003 -0.00003 0.00209 D36 -0.00300 0.00000 0.00000 -0.00028 -0.00028 -0.00327 D37 3.13258 0.00000 0.00000 -0.00027 -0.00027 3.13231 D38 1.75236 0.00000 0.00000 -0.00002 -0.00002 1.75234 D39 -1.29195 0.00000 0.00000 0.00001 0.00001 -1.29194 D40 -0.36057 0.00000 0.00000 -0.00004 -0.00004 -0.36061 D41 2.87832 0.00000 0.00000 -0.00002 -0.00002 2.87830 D42 -2.36928 0.00000 0.00000 -0.00002 -0.00002 -2.36931 D43 0.86960 0.00000 0.00000 0.00000 0.00000 0.86960 D44 -2.20267 0.00000 0.00000 0.00004 0.00004 -2.20263 D45 0.92054 0.00000 0.00000 0.00005 0.00005 0.92058 D46 0.84343 0.00000 0.00000 0.00001 0.00001 0.84345 D47 -2.31655 0.00000 0.00000 0.00002 0.00002 -2.31653 D48 -0.11287 0.00000 0.00000 -0.00003 -0.00003 -0.11290 D49 3.05493 0.00000 0.00000 0.00001 0.00001 3.05493 D50 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D51 0.01153 0.00000 0.00000 0.00003 0.00003 0.01156 D52 3.11332 0.00000 0.00000 0.00000 0.00000 3.11333 D53 -0.04493 0.00000 0.00000 -0.00001 -0.00001 -0.04494 D54 -0.01002 0.00000 0.00000 -0.00001 -0.00001 -0.01003 D55 3.11491 0.00000 0.00000 -0.00002 -0.00002 3.11489 D56 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D57 0.04822 0.00000 0.00000 0.00000 0.00000 0.04822 D58 0.02076 0.00000 0.00000 0.00001 0.00001 0.02077 D59 -3.11138 0.00000 0.00000 0.00001 0.00001 -3.11138 D60 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D61 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D62 -3.12816 0.00000 0.00000 0.00001 0.00001 -3.12814 D63 0.01838 0.00000 0.00000 0.00001 0.00001 0.01839 D64 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D65 3.12480 0.00000 0.00000 -0.00001 -0.00001 3.12479 D66 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14051 D67 -0.02174 0.00000 0.00000 -0.00001 -0.00001 -0.02175 D68 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D69 3.13465 0.00000 0.00000 0.00001 0.00001 3.13466 D70 -3.11382 0.00000 0.00000 0.00002 0.00002 -3.11381 D71 0.01599 0.00000 0.00000 0.00002 0.00002 0.01602 D72 -1.41510 0.00000 0.00000 -0.00034 -0.00034 -1.41544 D73 0.67032 0.00000 0.00000 -0.00034 -0.00034 0.66999 D74 2.77578 0.00000 0.00000 -0.00033 -0.00033 2.77545 D75 1.70289 0.00000 0.00000 -0.00035 -0.00035 1.70253 D76 -2.49487 0.00000 0.00000 -0.00035 -0.00035 -2.49522 D77 -0.38942 0.00000 0.00000 -0.00035 -0.00035 -0.38976 D78 -0.01840 0.00000 0.00000 -0.00001 -0.00001 -0.01841 D79 3.11374 0.00000 0.00000 0.00000 0.00000 3.11373 D80 3.13494 0.00000 0.00000 -0.00001 -0.00001 3.13493 D81 -0.01611 0.00000 0.00000 -0.00001 -0.00001 -0.01612 D82 -1.14240 0.00000 0.00000 -0.00017 -0.00017 -1.14257 D83 0.96596 0.00000 0.00000 -0.00015 -0.00015 0.96580 D84 3.06894 0.00000 0.00000 -0.00014 -0.00014 3.06881 D85 1.97323 0.00000 0.00000 -0.00021 -0.00021 1.97303 D86 -2.20160 0.00000 0.00000 -0.00019 -0.00019 -2.20178 D87 -0.09861 0.00000 0.00000 -0.00017 -0.00017 -0.09878 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000637 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-2.012918D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,38) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,39) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3678 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3869 -DE/DX = 0.0 ! ! R7 R(3,8) 1.406 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,37) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,13) 1.5183 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3953 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0858 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3851 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0848 -DE/DX = 0.0 ! ! R16 R(8,9) 1.356 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9708 -DE/DX = 0.0 ! ! R18 R(13,14) 1.461 -DE/DX = 0.0 ! ! R19 R(13,35) 1.0932 -DE/DX = 0.0 ! ! R20 R(13,36) 1.0955 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4298 -DE/DX = 0.0 ! ! R22 R(14,29) 1.3862 -DE/DX = 0.0 ! ! R23 R(15,16) 1.397 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3938 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,28) 1.0839 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3976 -DE/DX = 0.0 ! ! R28 R(17,27) 1.0873 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3943 -DE/DX = 0.0 ! ! R30 R(18,23) 1.5074 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3916 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0871 -DE/DX = 0.0 ! ! R33 R(20,21) 1.0865 -DE/DX = 0.0 ! ! R34 R(23,24) 1.0957 -DE/DX = 0.0 ! ! R35 R(23,25) 1.0939 -DE/DX = 0.0 ! ! R36 R(23,26) 1.0933 -DE/DX = 0.0 ! ! R37 R(29,30) 1.5176 -DE/DX = 0.0 ! ! R38 R(29,34) 1.2154 -DE/DX = 0.0 ! ! R39 R(30,31) 1.0951 -DE/DX = 0.0 ! ! R40 R(30,32) 1.0935 -DE/DX = 0.0 ! ! R41 R(30,33) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,38) 106.3542 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.009 -DE/DX = 0.0 ! ! A3 A(2,1,40) 110.9622 -DE/DX = 0.0 ! ! A4 A(38,1,39) 109.5471 -DE/DX = 0.0 ! ! A5 A(38,1,40) 109.5582 -DE/DX = 0.0 ! ! A6 A(39,1,40) 109.358 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3438 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9689 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.7302 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.2988 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0566 -DE/DX = 0.0 ! ! A12 A(3,4,37) 120.4484 -DE/DX = 0.0 ! ! A13 A(5,4,37) 119.4948 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.4093 -DE/DX = 0.0 ! ! A15 A(4,5,13) 119.1973 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.3726 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5816 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.7036 -DE/DX = 0.0 ! ! A19 A(7,6,12) 119.7148 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.1512 -DE/DX = 0.0 ! ! A21 A(6,7,11) 121.495 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.3538 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5007 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.0513 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.4471 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.4734 -DE/DX = 0.0 ! ! A27 A(5,13,14) 114.2439 -DE/DX = 0.0 ! ! A28 A(5,13,35) 109.2725 -DE/DX = 0.0 ! ! A29 A(5,13,36) 109.6851 -DE/DX = 0.0 ! ! A30 A(14,13,35) 106.9764 -DE/DX = 0.0 ! ! A31 A(14,13,36) 109.9939 -DE/DX = 0.0 ! ! A32 A(35,13,36) 106.338 -DE/DX = 0.0 ! ! A33 A(13,14,15) 118.6853 -DE/DX = 0.0 ! ! A34 A(13,14,29) 121.4435 -DE/DX = 0.0 ! ! A35 A(15,14,29) 119.6377 -DE/DX = 0.0 ! ! A36 A(14,15,16) 121.1198 -DE/DX = 0.0 ! ! A37 A(14,15,20) 119.8205 -DE/DX = 0.0 ! ! A38 A(16,15,20) 119.0515 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.9788 -DE/DX = 0.0 ! ! A40 A(15,16,28) 119.4764 -DE/DX = 0.0 ! ! A41 A(17,16,28) 120.5378 -DE/DX = 0.0 ! ! A42 A(16,17,18) 121.5402 -DE/DX = 0.0 ! ! A43 A(16,17,27) 119.1338 -DE/DX = 0.0 ! ! A44 A(18,17,27) 119.3254 -DE/DX = 0.0 ! ! A45 A(17,18,19) 117.892 -DE/DX = 0.0 ! ! A46 A(17,18,23) 120.809 -DE/DX = 0.0 ! ! A47 A(19,18,23) 121.2858 -DE/DX = 0.0 ! ! A48 A(18,19,20) 121.1242 -DE/DX = 0.0 ! ! A49 A(18,19,22) 119.5509 -DE/DX = 0.0 ! ! A50 A(20,19,22) 119.3216 -DE/DX = 0.0 ! ! A51 A(15,20,19) 120.4031 -DE/DX = 0.0 ! ! A52 A(15,20,21) 119.7378 -DE/DX = 0.0 ! ! A53 A(19,20,21) 119.857 -DE/DX = 0.0 ! ! A54 A(18,23,24) 110.9734 -DE/DX = 0.0 ! ! A55 A(18,23,25) 111.2137 -DE/DX = 0.0 ! ! A56 A(18,23,26) 111.3102 -DE/DX = 0.0 ! ! A57 A(24,23,25) 107.3941 -DE/DX = 0.0 ! ! A58 A(24,23,26) 107.6557 -DE/DX = 0.0 ! ! A59 A(25,23,26) 108.1217 -DE/DX = 0.0 ! ! A60 A(14,29,30) 116.3299 -DE/DX = 0.0 ! ! A61 A(14,29,34) 122.2523 -DE/DX = 0.0 ! ! A62 A(30,29,34) 121.4004 -DE/DX = 0.0 ! ! A63 A(29,30,31) 110.7389 -DE/DX = 0.0 ! ! A64 A(29,30,32) 111.9802 -DE/DX = 0.0 ! ! A65 A(29,30,33) 107.1019 -DE/DX = 0.0 ! ! A66 A(31,30,32) 108.1507 -DE/DX = 0.0 ! ! A67 A(31,30,33) 108.9791 -DE/DX = 0.0 ! ! A68 A(32,30,33) 109.8565 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) 179.7291 -DE/DX = 0.0 ! ! D2 D(39,1,2,3) -61.1787 -DE/DX = 0.0 ! ! D3 D(40,1,2,3) 60.6492 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.2003 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.673 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.8132 -DE/DX = 0.0 ! ! D7 D(2,3,4,37) 0.0078 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.3722 -DE/DX = 0.0 ! ! D9 D(8,3,4,37) -179.4332 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.5367 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.1216 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0309 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.6274 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.5216 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 177.8434 -DE/DX = 0.0 ! ! D16 D(37,4,5,6) 179.2857 -DE/DX = 0.0 ! ! D17 D(37,4,5,13) -2.3494 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.3343 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) -179.7323 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -177.994 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 1.9395 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 149.3907 -DE/DX = 0.0 ! ! D23 D(4,5,13,35) -90.8279 -DE/DX = 0.0 ! ! D24 D(4,5,13,36) 25.3777 -DE/DX = 0.0 ! ! D25 D(6,5,13,14) -32.2776 -DE/DX = 0.0 ! ! D26 D(6,5,13,35) 87.5039 -DE/DX = 0.0 ! ! D27 D(6,5,13,36) -156.2906 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 0.0051 -DE/DX = 0.0 ! ! D29 D(5,6,7,11) -179.9299 -DE/DX = 0.0 ! ! D30 D(12,6,7,8) -179.9283 -DE/DX = 0.0 ! ! D31 D(12,6,7,11) 0.1367 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) -0.1583 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.8152 -DE/DX = 0.0 ! ! D34 D(11,7,8,3) 179.7788 -DE/DX = 0.0 ! ! D35 D(11,7,8,9) 0.1218 -DE/DX = 0.0 ! ! D36 D(3,8,9,10) -0.1716 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 179.4834 -DE/DX = 0.0 ! ! D38 D(5,13,14,15) 100.4027 -DE/DX = 0.0 ! ! D39 D(5,13,14,29) -74.0232 -DE/DX = 0.0 ! ! D40 D(35,13,14,15) -20.6589 -DE/DX = 0.0 ! ! D41 D(35,13,14,29) 164.9153 -DE/DX = 0.0 ! ! D42 D(36,13,14,15) -135.7499 -DE/DX = 0.0 ! ! D43 D(36,13,14,29) 49.8242 -DE/DX = 0.0 ! ! D44 D(13,14,15,16) -126.2037 -DE/DX = 0.0 ! ! D45 D(13,14,15,20) 52.7428 -DE/DX = 0.0 ! ! D46 D(29,14,15,16) 48.3251 -DE/DX = 0.0 ! ! D47 D(29,14,15,20) -132.7284 -DE/DX = 0.0 ! ! D48 D(13,14,29,30) -6.4669 -DE/DX = 0.0 ! ! D49 D(13,14,29,34) 175.0343 -DE/DX = 0.0 ! ! D50 D(15,14,29,30) 179.1594 -DE/DX = 0.0 ! ! D51 D(15,14,29,34) 0.6606 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) 178.3803 -DE/DX = 0.0 ! ! D53 D(14,15,16,28) -2.5741 -DE/DX = 0.0 ! ! D54 D(20,15,16,17) -0.5741 -DE/DX = 0.0 ! ! D55 D(20,15,16,28) 178.4715 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -177.7786 -DE/DX = 0.0 ! ! D57 D(14,15,20,21) 2.7627 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 1.1897 -DE/DX = 0.0 ! ! D59 D(16,15,20,21) -178.269 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -0.1949 -DE/DX = 0.0 ! ! D61 D(15,16,17,27) -179.9116 -DE/DX = 0.0 ! ! D62 D(28,16,17,18) -179.2302 -DE/DX = 0.0 ! ! D63 D(28,16,17,27) 1.0531 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) 0.3456 -DE/DX = 0.0 ! ! D65 D(16,17,18,23) 179.0381 -DE/DX = 0.0 ! ! D66 D(27,17,18,19) -179.9383 -DE/DX = 0.0 ! ! D67 D(27,17,18,23) -1.2457 -DE/DX = 0.0 ! ! D68 D(17,18,19,20) 0.2771 -DE/DX = 0.0 ! ! D69 D(17,18,19,22) 179.6024 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) -178.4089 -DE/DX = 0.0 ! ! D71 D(23,18,19,22) 0.9164 -DE/DX = 0.0 ! ! D72 D(17,18,23,24) -81.0795 -DE/DX = 0.0 ! ! D73 D(17,18,23,25) 38.4068 -DE/DX = 0.0 ! ! D74 D(17,18,23,26) 159.0403 -DE/DX = 0.0 ! ! D75 D(19,18,23,24) 97.5683 -DE/DX = 0.0 ! ! D76 D(19,18,23,25) -142.9455 -DE/DX = 0.0 ! ! D77 D(19,18,23,26) -22.3119 -DE/DX = 0.0 ! ! D78 D(18,19,20,15) -1.0541 -DE/DX = 0.0 ! ! D79 D(18,19,20,21) 178.4039 -DE/DX = 0.0 ! ! D80 D(22,19,20,15) 179.6191 -DE/DX = 0.0 ! ! D81 D(22,19,20,21) -0.9229 -DE/DX = 0.0 ! ! D82 D(14,29,30,31) -65.4546 -DE/DX = 0.0 ! ! D83 D(14,29,30,32) 55.3452 -DE/DX = 0.0 ! ! D84 D(14,29,30,33) 175.8374 -DE/DX = 0.0 ! ! D85 D(34,29,30,31) 113.058 -DE/DX = 0.0 ! ! D86 D(34,29,30,32) -126.1422 -DE/DX = 0.0 ! ! 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 3 hours 5 minutes 12.9 seconds. File lengths (MBytes): RWF= 549 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 21 17:03:27 2018.