Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513765/Gau-1729.inp" -scrdir="/scratch/webmo-13362/513765/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1730. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ c-c pseudoionone C13H20O ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 O 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 H 7 B17 6 A16 5 D15 0 C 6 B18 5 A17 4 D16 0 H 19 B19 6 A18 5 D17 0 H 19 B20 6 A19 5 D18 0 H 19 B21 6 A20 5 D19 0 H 5 B22 4 A21 3 D20 0 H 5 B23 4 A22 3 D21 0 H 4 B24 3 A23 2 D22 0 H 4 B25 3 A24 2 D23 0 H 3 B26 2 A25 1 D24 0 C 2 B27 1 A26 3 D25 0 H 28 B28 2 A27 1 D26 0 H 28 B29 2 A28 1 D27 0 H 28 B30 2 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.51025 B2 1.3424 B3 1.50675 B4 1.55583 B5 1.51432 B6 1.35443 B7 1.44341 B8 1.35241 B9 1.48073 B10 1.52062 B11 1.09157 B12 1.09789 B13 1.09759 B14 1.22548 B15 1.08919 B16 1.08827 B17 1.09147 B18 1.50514 B19 1.09462 B20 1.09818 B21 1.09943 B22 1.09824 B23 1.09381 B24 1.09788 B25 1.09536 B26 1.09115 B27 1.5097 B28 1.09268 B29 1.09915 B30 1.09886 B31 1.09444 B32 1.09932 B33 1.0993 A1 120.82016 A2 128.06106 A3 112.18445 A4 113.08111 A5 124.21599 A6 127.00912 A7 124.30938 A8 121.24176 A9 116.45134 A10 109.78526 A11 110.34257 A12 110.70721 A13 122.32304 A14 120.71577 A15 119.60356 A16 117.56747 A17 115.55509 A18 112.19751 A19 111.28174 A20 110.613 A21 108.29779 A22 108.50155 A23 109.22706 A24 111.27374 A25 117.29516 A26 114.5002 A27 113.38178 A28 110.73015 A29 110.56706 A30 111.92618 A31 111.10748 A32 111.12972 D1 -178.95214 D2 100.60309 D3 178.81381 D4 -100.04789 D5 -0.80527 D6 179.27086 D7 0. D8 -178.83722 D9 177.20173 D10 -62.09126 D11 56.01971 D12 -0.93628 D13 179.93798 D14 -0.52987 D15 178.96561 D16 79.3818 D17 -175.29873 D18 -54.08725 D19 63.84966 D20 -59.96752 D21 55.07811 D22 -139.71564 D23 -22.67323 D24 -0.75135 D25 179.69961 D26 178.63226 D27 -59.97489 D28 57.55023 D29 -0.47552 D30 120.40377 D31 -121.37856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 estimate D2E/DX2 ! ! R2 R(1,32) 1.0944 estimate D2E/DX2 ! ! R3 R(1,33) 1.0993 estimate D2E/DX2 ! ! R4 R(1,34) 1.0993 estimate D2E/DX2 ! ! R5 R(2,3) 1.3424 estimate D2E/DX2 ! ! R6 R(2,28) 1.5097 estimate D2E/DX2 ! ! R7 R(3,4) 1.5068 estimate D2E/DX2 ! ! R8 R(3,27) 1.0912 estimate D2E/DX2 ! ! R9 R(4,5) 1.5558 estimate D2E/DX2 ! ! R10 R(4,25) 1.0979 estimate D2E/DX2 ! ! R11 R(4,26) 1.0954 estimate D2E/DX2 ! ! R12 R(5,6) 1.5143 estimate D2E/DX2 ! ! R13 R(5,23) 1.0982 estimate D2E/DX2 ! ! R14 R(5,24) 1.0938 estimate D2E/DX2 ! ! R15 R(6,7) 1.3544 estimate D2E/DX2 ! ! R16 R(6,19) 1.5051 estimate D2E/DX2 ! ! R17 R(7,8) 1.4434 estimate D2E/DX2 ! ! R18 R(7,18) 1.0915 estimate D2E/DX2 ! ! R19 R(8,9) 1.3524 estimate D2E/DX2 ! ! R20 R(8,17) 1.0883 estimate D2E/DX2 ! ! R21 R(9,10) 1.4807 estimate D2E/DX2 ! ! R22 R(9,16) 1.0892 estimate D2E/DX2 ! ! R23 R(10,11) 1.5206 estimate D2E/DX2 ! ! R24 R(10,15) 1.2255 estimate D2E/DX2 ! ! R25 R(11,12) 1.0916 estimate D2E/DX2 ! ! R26 R(11,13) 1.0979 estimate D2E/DX2 ! ! R27 R(11,14) 1.0976 estimate D2E/DX2 ! ! R28 R(19,20) 1.0946 estimate D2E/DX2 ! ! R29 R(19,21) 1.0982 estimate D2E/DX2 ! ! R30 R(19,22) 1.0994 estimate D2E/DX2 ! ! R31 R(28,29) 1.0927 estimate D2E/DX2 ! ! R32 R(28,30) 1.0992 estimate D2E/DX2 ! ! R33 R(28,31) 1.0989 estimate D2E/DX2 ! ! A1 A(2,1,32) 111.9262 estimate D2E/DX2 ! ! A2 A(2,1,33) 111.1075 estimate D2E/DX2 ! ! A3 A(2,1,34) 111.1297 estimate D2E/DX2 ! ! A4 A(32,1,33) 108.0406 estimate D2E/DX2 ! ! A5 A(32,1,34) 108.047 estimate D2E/DX2 ! ! A6 A(33,1,34) 106.3573 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8202 estimate D2E/DX2 ! ! A8 A(1,2,28) 114.5002 estimate D2E/DX2 ! ! A9 A(3,2,28) 124.6789 estimate D2E/DX2 ! ! A10 A(2,3,4) 128.0611 estimate D2E/DX2 ! ! A11 A(2,3,27) 117.2952 estimate D2E/DX2 ! ! A12 A(4,3,27) 114.622 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.1844 estimate D2E/DX2 ! ! A14 A(3,4,25) 109.2271 estimate D2E/DX2 ! ! A15 A(3,4,26) 111.2737 estimate D2E/DX2 ! ! A16 A(5,4,25) 107.9747 estimate D2E/DX2 ! ! A17 A(5,4,26) 109.6602 estimate D2E/DX2 ! ! A18 A(25,4,26) 106.2933 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.0811 estimate D2E/DX2 ! ! A20 A(4,5,23) 108.2978 estimate D2E/DX2 ! ! A21 A(4,5,24) 108.5016 estimate D2E/DX2 ! ! A22 A(6,5,23) 109.246 estimate D2E/DX2 ! ! A23 A(6,5,24) 111.1061 estimate D2E/DX2 ! ! A24 A(23,5,24) 106.3517 estimate D2E/DX2 ! ! A25 A(5,6,7) 124.216 estimate D2E/DX2 ! ! A26 A(5,6,19) 115.5551 estimate D2E/DX2 ! ! A27 A(7,6,19) 120.2265 estimate D2E/DX2 ! ! A28 A(6,7,8) 127.0091 estimate D2E/DX2 ! ! A29 A(6,7,18) 117.5675 estimate D2E/DX2 ! ! A30 A(8,7,18) 115.4231 estimate D2E/DX2 ! ! A31 A(7,8,9) 124.3094 estimate D2E/DX2 ! ! A32 A(7,8,17) 119.6036 estimate D2E/DX2 ! ! A33 A(9,8,17) 116.0868 estimate D2E/DX2 ! ! A34 A(8,9,10) 121.2418 estimate D2E/DX2 ! ! A35 A(8,9,16) 120.7158 estimate D2E/DX2 ! ! A36 A(10,9,16) 118.0424 estimate D2E/DX2 ! ! A37 A(9,10,11) 116.4513 estimate D2E/DX2 ! ! A38 A(9,10,15) 122.323 estimate D2E/DX2 ! ! A39 A(11,10,15) 121.1916 estimate D2E/DX2 ! ! A40 A(10,11,12) 109.7853 estimate D2E/DX2 ! ! A41 A(10,11,13) 110.3426 estimate D2E/DX2 ! ! A42 A(10,11,14) 110.7072 estimate D2E/DX2 ! ! A43 A(12,11,13) 109.4426 estimate D2E/DX2 ! ! A44 A(12,11,14) 109.6353 estimate D2E/DX2 ! ! A45 A(13,11,14) 106.8779 estimate D2E/DX2 ! ! A46 A(6,19,20) 112.1975 estimate D2E/DX2 ! ! A47 A(6,19,21) 111.2817 estimate D2E/DX2 ! ! A48 A(6,19,22) 110.613 estimate D2E/DX2 ! ! A49 A(20,19,21) 108.0562 estimate D2E/DX2 ! ! A50 A(20,19,22) 108.144 estimate D2E/DX2 ! ! A51 A(21,19,22) 106.3093 estimate D2E/DX2 ! ! A52 A(2,28,29) 113.3818 estimate D2E/DX2 ! ! A53 A(2,28,30) 110.7302 estimate D2E/DX2 ! ! A54 A(2,28,31) 110.5671 estimate D2E/DX2 ! ! A55 A(29,28,30) 107.8604 estimate D2E/DX2 ! ! A56 A(29,28,31) 107.713 estimate D2E/DX2 ! ! A57 A(30,28,31) 106.2792 estimate D2E/DX2 ! ! D1 D(32,1,2,3) -0.4755 estimate D2E/DX2 ! ! D2 D(32,1,2,28) 179.2241 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 120.4038 estimate D2E/DX2 ! ! D4 D(33,1,2,28) -59.8966 estimate D2E/DX2 ! ! D5 D(34,1,2,3) -121.3786 estimate D2E/DX2 ! ! D6 D(34,1,2,28) 58.3211 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.9521 estimate D2E/DX2 ! ! D8 D(1,2,3,27) -0.7513 estimate D2E/DX2 ! ! D9 D(28,2,3,4) 1.3803 estimate D2E/DX2 ! ! D10 D(28,2,3,27) 179.581 estimate D2E/DX2 ! ! D11 D(1,2,28,29) 178.6323 estimate D2E/DX2 ! ! D12 D(1,2,28,30) -59.9749 estimate D2E/DX2 ! ! D13 D(1,2,28,31) 57.5502 estimate D2E/DX2 ! ! D14 D(3,2,28,29) -1.6814 estimate D2E/DX2 ! ! D15 D(3,2,28,30) 119.7114 estimate D2E/DX2 ! ! D16 D(3,2,28,31) -122.7635 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 100.6031 estimate D2E/DX2 ! ! D18 D(2,3,4,25) -139.7156 estimate D2E/DX2 ! ! D19 D(2,3,4,26) -22.6732 estimate D2E/DX2 ! ! D20 D(27,3,4,5) -77.6381 estimate D2E/DX2 ! ! D21 D(27,3,4,25) 42.0431 estimate D2E/DX2 ! ! D22 D(27,3,4,26) 159.0855 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 178.8138 estimate D2E/DX2 ! ! D24 D(3,4,5,23) -59.9675 estimate D2E/DX2 ! ! D25 D(3,4,5,24) 55.0781 estimate D2E/DX2 ! ! D26 D(25,4,5,6) 58.4039 estimate D2E/DX2 ! ! D27 D(25,4,5,23) 179.6225 estimate D2E/DX2 ! ! D28 D(25,4,5,24) -65.3318 estimate D2E/DX2 ! ! D29 D(26,4,5,6) -57.0078 estimate D2E/DX2 ! ! D30 D(26,4,5,23) 64.2109 estimate D2E/DX2 ! ! D31 D(26,4,5,24) 179.2565 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -100.0479 estimate D2E/DX2 ! ! D33 D(4,5,6,19) 79.3818 estimate D2E/DX2 ! ! D34 D(23,5,6,7) 139.2709 estimate D2E/DX2 ! ! D35 D(23,5,6,19) -41.2994 estimate D2E/DX2 ! ! D36 D(24,5,6,7) 22.2442 estimate D2E/DX2 ! ! D37 D(24,5,6,19) -158.3261 estimate D2E/DX2 ! ! D38 D(5,6,7,8) -0.8053 estimate D2E/DX2 ! ! D39 D(5,6,7,18) 178.9656 estimate D2E/DX2 ! ! D40 D(19,6,7,8) 179.7902 estimate D2E/DX2 ! ! D41 D(19,6,7,18) -0.4389 estimate D2E/DX2 ! ! D42 D(5,6,19,20) -175.2987 estimate D2E/DX2 ! ! D43 D(5,6,19,21) -54.0873 estimate D2E/DX2 ! ! D44 D(5,6,19,22) 63.8497 estimate D2E/DX2 ! ! D45 D(7,6,19,20) 4.1555 estimate D2E/DX2 ! ! D46 D(7,6,19,21) 125.3669 estimate D2E/DX2 ! ! D47 D(7,6,19,22) -116.6962 estimate D2E/DX2 ! ! D48 D(6,7,8,9) 179.2709 estimate D2E/DX2 ! ! D49 D(6,7,8,17) -0.5299 estimate D2E/DX2 ! ! D50 D(18,7,8,9) -0.5043 estimate D2E/DX2 ! ! D51 D(18,7,8,17) 179.695 estimate D2E/DX2 ! ! D52 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D53 D(7,8,9,16) 179.938 estimate D2E/DX2 ! ! D54 D(17,8,9,10) 179.8071 estimate D2E/DX2 ! ! D55 D(17,8,9,16) -0.2549 estimate D2E/DX2 ! ! D56 D(8,9,10,11) -178.8372 estimate D2E/DX2 ! ! D57 D(8,9,10,15) -0.9363 estimate D2E/DX2 ! ! D58 D(16,9,10,11) 1.2232 estimate D2E/DX2 ! ! D59 D(16,9,10,15) 179.1241 estimate D2E/DX2 ! ! D60 D(9,10,11,12) 177.2017 estimate D2E/DX2 ! ! D61 D(9,10,11,13) -62.0913 estimate D2E/DX2 ! ! D62 D(9,10,11,14) 56.0197 estimate D2E/DX2 ! ! D63 D(15,10,11,12) -0.7247 estimate D2E/DX2 ! ! D64 D(15,10,11,13) 119.9823 estimate D2E/DX2 ! ! D65 D(15,10,11,14) -121.9067 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 165 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.510254 3 6 0 1.152827 0.000000 2.198027 4 6 0 1.342842 -0.021695 3.692592 5 6 0 1.693154 -1.442989 4.219678 6 6 0 1.916700 -1.482512 5.716890 7 6 0 3.136816 -1.487344 6.304907 8 6 0 4.419913 -1.473056 5.643929 9 6 0 5.609114 -1.464621 6.287929 10 6 0 5.681620 -1.469615 7.766872 11 6 0 7.073990 -1.431559 8.376895 12 1 0 6.999589 -1.388829 9.465088 13 1 0 7.643391 -2.323481 8.084267 14 1 0 7.634330 -0.561563 8.011075 15 8 0 4.679384 -1.464575 8.472072 16 1 0 6.544170 -1.454928 5.729448 17 1 0 4.464467 -1.465196 4.556597 18 1 0 3.171781 -1.499873 7.395740 19 6 0 0.669530 -1.504189 6.559239 20 1 0 0.892373 -1.449373 7.629532 21 1 0 0.003576 -0.668211 6.306963 22 1 0 0.094534 -2.423158 6.375872 23 1 0 0.869005 -2.120340 3.958704 24 1 0 2.572753 -1.806143 3.680383 25 1 0 2.166602 0.652174 3.962136 26 1 0 0.455002 0.355358 4.211605 27 1 0 2.079296 -0.012715 1.621740 28 6 0 -1.373743 0.007202 2.136319 29 1 0 -1.352659 -0.016848 3.228534 30 1 0 -1.936414 0.900204 1.829592 31 1 0 -1.958486 -0.857929 1.794085 32 1 0 1.015235 0.008426 -0.408675 33 1 0 -0.519026 -0.884525 -0.395884 34 1 0 -0.533911 0.875424 -0.396277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510254 0.000000 3 C 2.482002 1.342402 0.000000 4 C 3.929241 2.562479 1.506752 0.000000 5 C 4.770186 3.505705 2.541898 1.555832 0.000000 6 C 6.209220 4.854624 3.894065 2.561461 1.514324 7 C 7.197475 5.919502 4.797381 3.491512 2.536593 8 C 7.318433 6.228387 4.971719 3.922057 3.076461 9 C 8.552504 7.512221 6.223416 5.197969 4.428642 10 C 9.734725 8.578220 7.326785 6.125457 5.337711 11 C 11.057263 9.962001 8.676863 7.535016 6.799704 12 H 11.853733 10.686556 9.429934 8.196923 7.461602 13 H 11.365534 10.345900 9.064977 8.017602 7.149519 14 H 11.080418 10.042859 8.724492 7.650070 7.102758 15 O 9.788647 8.515194 7.344741 6.004818 5.196237 16 H 8.818705 7.921148 6.607143 5.766867 5.080542 17 H 6.545292 5.599864 4.321645 3.546088 2.791806 18 H 8.185767 6.851917 5.774255 4.386722 3.503846 19 C 6.762726 5.310660 4.638570 3.296786 2.554426 20 H 7.817082 6.351581 5.627590 4.211969 3.502627 21 H 6.342263 4.843030 4.318639 3.007749 2.794944 22 H 6.821464 5.436439 4.944297 3.811205 2.857532 23 H 4.574096 3.353494 2.770628 2.167866 1.098241 24 H 4.840086 3.819774 2.734176 2.167275 1.093808 25 H 4.562677 3.336349 2.136622 1.097877 2.163374 26 H 4.250991 2.762355 2.160495 1.095356 2.183377 27 H 2.636982 2.082321 1.091152 2.197925 2.990665 28 C 2.539898 1.509695 2.527334 3.130920 3.981118 29 H 3.500486 2.186884 2.709187 2.735160 3.506169 30 H 2.812023 2.159177 3.238754 3.882549 4.937290 31 H 2.791138 2.156912 3.252611 3.899023 4.422700 32 H 1.094435 2.170958 2.610344 4.114441 4.897738 33 H 1.099316 2.164517 3.210273 4.574567 5.148693 34 H 1.099301 2.164783 3.215877 4.587579 5.625113 6 7 8 9 10 6 C 0.000000 7 C 1.354425 0.000000 8 C 2.504294 1.443411 0.000000 9 C 3.736352 2.472461 1.352407 0.000000 10 C 4.286865 2.934909 2.469575 1.480728 0.000000 11 C 5.803091 4.449448 3.809849 2.551614 1.520615 12 H 6.316132 4.991740 4.611190 3.468934 2.151164 13 H 6.253534 4.916754 4.131498 2.846533 2.162954 14 H 6.229183 4.898542 4.094712 2.808245 2.167318 15 O 3.901765 2.660195 2.840033 2.373789 1.225483 16 H 4.627569 3.455759 2.126055 1.089185 2.212533 17 H 2.799588 2.195390 1.088273 2.075507 3.433270 18 H 2.096203 1.091465 2.151138 2.677514 2.537311 19 C 1.505143 2.480417 3.860588 4.947188 5.155640 20 H 2.169918 2.606453 4.048052 4.903853 4.791259 21 H 2.161323 3.238545 4.537778 5.661863 5.917244 22 H 2.153918 3.183749 4.488579 5.597957 5.836065 23 H 2.143760 3.323900 3.983454 5.322019 6.171454 24 H 2.163909 2.703317 2.716332 4.016892 5.145648 25 H 2.774616 3.317744 3.524548 4.662727 5.597620 26 H 2.789303 3.869055 4.595125 5.847078 6.579361 27 H 4.353964 5.022443 4.877406 6.028347 7.270622 28 C 5.085937 6.321071 6.932600 8.256054 9.146708 29 H 4.362201 5.637536 6.424739 7.740945 8.496360 30 H 5.969498 7.174015 7.783600 9.077674 9.944938 31 H 5.549376 6.834162 7.475537 8.822204 9.716973 32 H 6.368523 7.197959 7.100749 8.253369 9.528868 33 H 6.607296 7.656968 7.824246 9.086472 10.267470 34 H 6.995439 7.997673 8.157195 9.375030 10.524687 11 12 13 14 15 11 C 0.000000 12 H 1.091570 0.000000 13 H 1.097895 1.787379 0.000000 14 H 1.097588 1.789251 1.763461 0.000000 15 O 2.396724 2.524910 3.110217 3.124044 0.000000 16 H 2.700043 3.763878 2.740044 2.681859 3.316550 17 H 4.626599 5.525030 4.825626 4.774725 3.921368 18 H 4.024247 4.352775 4.598662 4.601456 1.852728 19 C 6.657797 6.966126 7.185519 7.176685 4.442908 20 H 6.226657 6.377383 6.822543 6.810856 3.879633 21 H 7.406624 7.709556 8.016577 7.819449 5.213931 22 H 7.328040 7.634977 7.740399 7.936494 5.131645 23 H 7.648311 8.272812 7.934345 8.038725 5.943021 24 H 6.516032 7.296152 6.735963 6.776683 5.245459 25 H 6.922030 7.603021 7.472730 6.911086 5.579804 26 H 8.022077 8.571633 8.593406 8.174317 6.269700 27 H 8.520107 9.360614 8.835330 8.484294 7.469632 28 C 10.600897 11.214832 11.050741 10.769477 8.885282 29 H 9.975743 10.513657 10.479867 10.194870 8.122570 30 H 11.379441 11.974666 11.886369 11.486802 9.668686 31 H 11.191428 11.805645 11.571960 11.435073 9.435298 32 H 10.768858 11.629962 11.022717 10.725180 9.719227 33 H 11.615283 12.410587 11.857850 11.715736 10.295657 34 H 11.839379 12.614555 12.207411 11.809685 10.549960 16 17 18 19 20 16 H 0.000000 17 H 2.387645 0.000000 18 H 3.761855 3.119771 0.000000 19 C 5.933159 4.291112 2.638373 0.000000 20 H 5.962647 4.712010 2.291923 1.094620 0.000000 21 H 6.613004 4.857831 3.451757 1.098179 1.774645 22 H 6.553864 4.829468 3.370762 1.099431 1.776645 23 H 5.982124 3.703246 4.183416 2.679965 3.731718 24 H 4.482652 2.112481 3.775780 3.464281 4.306593 25 H 5.169756 3.180695 4.175084 3.692704 4.414742 26 H 6.531382 4.416927 4.578371 3.002552 3.889804 27 H 6.236053 4.051189 6.061703 5.347040 6.290178 28 C 8.817129 6.489253 7.112986 5.101126 6.118193 29 H 8.407292 6.140067 6.327363 4.170734 5.144033 30 H 9.626829 7.348670 7.926918 5.911142 6.867449 31 H 9.388219 7.018160 7.623009 5.480037 6.521476 32 H 8.389701 6.222756 8.236173 7.138581 8.170254 33 H 9.366632 7.049784 8.643501 7.083105 8.168134 34 H 9.646465 7.415743 8.949286 7.449163 8.476590 21 22 23 24 25 21 H 0.000000 22 H 1.758653 0.000000 23 H 2.893434 2.556209 0.000000 24 H 3.846360 3.713211 1.754691 0.000000 25 H 3.452580 4.424619 3.061143 2.507521 0.000000 26 H 2.375290 3.540359 2.522784 3.072320 1.754967 27 H 5.166198 5.687819 3.371689 2.774508 2.434575 28 C 4.443812 5.102578 3.588516 4.609467 4.035300 29 H 3.426422 4.217870 3.145412 4.337581 3.656633 30 H 5.125459 5.986497 4.639739 5.575153 4.630767 31 H 4.924606 5.259050 3.778090 4.998935 4.898695 32 H 6.825034 7.265698 4.860764 4.736973 4.565528 33 H 6.726668 6.971408 4.734587 5.198503 5.344753 34 H 6.899647 7.558941 5.468879 5.784576 5.132093 26 27 28 29 30 26 H 0.000000 27 H 3.079158 0.000000 28 C 2.787891 3.491227 0.000000 29 H 2.091078 3.789475 1.092684 0.000000 30 H 3.419022 4.123415 1.099151 1.771664 0.000000 31 H 3.625106 4.128895 1.098863 1.769771 1.758630 32 H 4.667034 2.292434 3.490589 4.340145 3.810163 33 H 4.869805 3.403253 2.817405 3.818929 3.185435 34 H 4.741413 3.419069 2.805916 3.821748 2.630993 31 32 33 34 31 H 0.000000 32 H 3.800755 0.000000 33 H 2.620823 1.775241 0.000000 34 H 3.135540 1.775301 1.760012 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.346845 -1.514442 0.205223 2 6 0 -4.264294 -0.520824 -0.143590 3 6 0 -2.990399 -0.916354 -0.294563 4 6 0 -1.786793 -0.069333 -0.617345 5 6 0 -0.936599 0.249075 0.646142 6 6 0 0.294566 1.076048 0.340323 7 6 0 1.543333 0.566169 0.217551 8 6 0 1.936319 -0.814858 0.365078 9 6 0 3.202080 -1.267304 0.216257 10 6 0 4.312129 -0.346816 -0.119970 11 6 0 5.686257 -0.975847 -0.288374 12 1 0 6.408810 -0.212074 -0.581789 13 1 0 6.009725 -1.443317 0.650888 14 1 0 5.659698 -1.769085 -1.046507 15 8 0 4.137892 0.853583 -0.294596 16 1 0 3.433542 -2.324133 0.342204 17 1 0 1.185798 -1.564271 0.608869 18 1 0 2.351001 1.260144 -0.021962 19 6 0 0.057145 2.551164 0.158340 20 1 0 0.966215 3.082557 -0.140668 21 1 0 -0.713060 2.740186 -0.601299 22 1 0 -0.311781 3.001767 1.090863 23 1 0 -1.569889 0.792913 1.359807 24 1 0 -0.667281 -0.694180 1.130036 25 1 0 -1.147048 -0.606684 -1.329605 26 1 0 -2.078531 0.864398 -1.110135 27 1 0 -2.773812 -1.974965 -0.142760 28 6 0 -4.747261 0.900445 -0.304582 29 1 0 -3.946099 1.607401 -0.533299 30 1 0 -5.495967 0.968466 -1.106420 31 1 0 -5.245570 1.245010 0.612186 32 1 0 -4.953482 -2.531487 0.298350 33 1 0 -5.835889 -1.250387 1.153699 34 1 0 -6.137353 -1.523657 -0.558634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7139040 0.2087921 0.1907899 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 821.8494606767 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.38D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.610259297 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0097 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12003 -10.26374 -10.20228 -10.20071 -10.19107 Alpha occ. eigenvalues -- -10.18761 -10.18729 -10.18345 -10.18096 -10.18089 Alpha occ. eigenvalues -- -10.18076 -10.17889 -10.17604 -10.16649 -1.02300 Alpha occ. eigenvalues -- -0.82762 -0.80873 -0.78383 -0.74934 -0.73463 Alpha occ. eigenvalues -- -0.69114 -0.68410 -0.67367 -0.61522 -0.59936 Alpha occ. eigenvalues -- -0.53265 -0.51665 -0.51021 -0.48109 -0.46626 Alpha occ. eigenvalues -- -0.45168 -0.43531 -0.43268 -0.43168 -0.42965 Alpha occ. eigenvalues -- -0.41512 -0.41297 -0.40023 -0.38432 -0.38142 Alpha occ. eigenvalues -- -0.37619 -0.37374 -0.37060 -0.36427 -0.36343 Alpha occ. eigenvalues -- -0.35611 -0.34110 -0.33396 -0.31847 -0.30120 Alpha occ. eigenvalues -- -0.23531 -0.22648 -0.21725 Alpha virt. eigenvalues -- -0.05911 0.02601 0.03973 0.08005 0.09758 Alpha virt. eigenvalues -- 0.10238 0.10491 0.11588 0.13128 0.13238 Alpha virt. eigenvalues -- 0.14425 0.15124 0.16002 0.16510 0.16788 Alpha virt. eigenvalues -- 0.17000 0.17466 0.18452 0.18830 0.19053 Alpha virt. eigenvalues -- 0.20826 0.21812 0.22538 0.22879 0.23291 Alpha virt. eigenvalues -- 0.24647 0.25093 0.26073 0.26343 0.28146 Alpha virt. eigenvalues -- 0.31192 0.34261 0.37063 0.39034 0.42328 Alpha virt. eigenvalues -- 0.43971 0.46314 0.48421 0.50539 0.51164 Alpha virt. eigenvalues -- 0.52746 0.52962 0.53945 0.55181 0.55676 Alpha virt. eigenvalues -- 0.56399 0.57530 0.57777 0.59003 0.59640 Alpha virt. eigenvalues -- 0.60942 0.61517 0.63327 0.64199 0.65433 Alpha virt. eigenvalues -- 0.66991 0.67208 0.67867 0.68970 0.70020 Alpha virt. eigenvalues -- 0.72420 0.72867 0.73250 0.73731 0.74626 Alpha virt. eigenvalues -- 0.75107 0.77976 0.78976 0.81089 0.82125 Alpha virt. eigenvalues -- 0.82826 0.83565 0.84096 0.86529 0.86746 Alpha virt. eigenvalues -- 0.87407 0.88022 0.88804 0.89978 0.90213 Alpha virt. eigenvalues -- 0.90629 0.90964 0.91671 0.92826 0.94443 Alpha virt. eigenvalues -- 0.94886 0.95422 0.96282 0.96793 0.98612 Alpha virt. eigenvalues -- 0.98752 1.00898 1.02331 1.02964 1.03887 Alpha virt. eigenvalues -- 1.05756 1.09813 1.13649 1.15594 1.18994 Alpha virt. eigenvalues -- 1.20768 1.22019 1.23046 1.30842 1.32381 Alpha virt. eigenvalues -- 1.35360 1.37745 1.38585 1.39691 1.41200 Alpha virt. eigenvalues -- 1.41267 1.42970 1.43476 1.45747 1.47648 Alpha virt. eigenvalues -- 1.49775 1.53657 1.54066 1.56064 1.63956 Alpha virt. eigenvalues -- 1.69053 1.72494 1.73244 1.77395 1.80264 Alpha virt. eigenvalues -- 1.80593 1.82837 1.84671 1.85021 1.85733 Alpha virt. eigenvalues -- 1.86171 1.88860 1.89844 1.90719 1.92032 Alpha virt. eigenvalues -- 1.94058 1.95379 1.96020 1.98310 1.99392 Alpha virt. eigenvalues -- 2.01407 2.01652 2.05576 2.07022 2.07184 Alpha virt. eigenvalues -- 2.10446 2.12589 2.14763 2.15397 2.15686 Alpha virt. eigenvalues -- 2.20843 2.22368 2.23699 2.26122 2.27411 Alpha virt. eigenvalues -- 2.28760 2.30220 2.34743 2.37331 2.38676 Alpha virt. eigenvalues -- 2.39204 2.41732 2.42428 2.44264 2.47350 Alpha virt. eigenvalues -- 2.48746 2.49549 2.51472 2.52372 2.59228 Alpha virt. eigenvalues -- 2.61556 2.65035 2.65380 2.69621 2.76173 Alpha virt. eigenvalues -- 2.78870 2.87385 2.89785 2.94553 2.99804 Alpha virt. eigenvalues -- 3.04622 3.13458 3.22940 4.00675 4.09546 Alpha virt. eigenvalues -- 4.11354 4.15354 4.21443 4.23820 4.24992 Alpha virt. eigenvalues -- 4.28427 4.32369 4.36428 4.49438 4.51376 Alpha virt. eigenvalues -- 4.56291 4.62188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177374 0.365594 -0.027197 0.006909 -0.000066 0.000002 2 C 0.365594 4.584967 0.718910 -0.025190 -0.003469 0.000055 3 C -0.027197 0.718910 4.945537 0.352406 -0.045254 0.004400 4 C 0.006909 -0.025190 0.352406 5.088945 0.350464 -0.037435 5 C -0.000066 -0.003469 -0.045254 0.350464 5.163439 0.358097 6 C 0.000002 0.000055 0.004400 -0.037435 0.358097 4.771012 7 C -0.000000 -0.000001 0.000016 -0.002994 -0.043635 0.584403 8 C 0.000000 -0.000000 -0.000028 -0.000089 -0.014584 -0.031152 9 C 0.000000 0.000000 -0.000000 -0.000006 0.000627 0.003636 10 C -0.000000 0.000000 -0.000000 0.000001 -0.000026 0.000617 11 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000011 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 O -0.000000 -0.000000 -0.000000 0.000000 -0.000019 0.003228 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000004 -0.000067 17 H -0.000000 0.000000 0.000031 -0.000140 0.002900 -0.010089 18 H 0.000000 0.000000 0.000002 -0.000072 0.005509 -0.036802 19 C 0.000000 0.000003 0.000036 -0.003114 -0.081154 0.363329 20 H 0.000000 -0.000000 0.000001 0.000001 0.004762 -0.029293 21 H -0.000000 0.000012 -0.000113 0.001777 -0.000113 -0.034243 22 H 0.000000 -0.000002 0.000004 -0.000177 -0.002214 -0.028705 23 H -0.000078 0.001943 0.000070 -0.041658 0.361155 -0.033754 24 H -0.000002 0.000058 -0.001627 -0.038706 0.356787 -0.025307 25 H -0.000188 0.001855 -0.028015 0.364377 -0.043860 -0.001376 26 H 0.000022 -0.007314 -0.034709 0.366265 -0.039419 -0.002897 27 H -0.017371 -0.032371 0.350050 -0.061702 -0.000803 -0.000080 28 C -0.088561 0.381054 -0.051227 -0.019516 0.000192 -0.000026 29 H 0.005212 -0.023608 -0.007858 0.003196 -0.000093 -0.000055 30 H -0.002306 -0.032176 0.000461 0.000180 -0.000033 0.000001 31 H -0.001988 -0.031305 -0.000092 0.000661 0.000094 -0.000004 32 H 0.363285 -0.028757 -0.005231 0.000009 -0.000004 0.000000 33 H 0.362681 -0.032225 -0.001083 -0.000113 0.000020 -0.000000 34 H 0.362870 -0.032570 -0.001493 -0.000216 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 C 0.000016 -0.000028 -0.000000 -0.000000 -0.000000 0.000000 4 C -0.002994 -0.000089 -0.000006 0.000001 0.000000 -0.000000 5 C -0.043635 -0.014584 0.000627 -0.000026 -0.000000 0.000000 6 C 0.584403 -0.031152 0.003636 0.000617 0.000011 -0.000000 7 C 5.037461 0.447848 -0.032120 -0.008186 0.000085 -0.000008 8 C 0.447848 4.877632 0.581170 -0.028356 0.005734 -0.000132 9 C -0.032120 0.581170 5.193004 0.362221 -0.125336 0.005740 10 C -0.008186 -0.028356 0.362221 4.449514 0.328331 -0.019284 11 C 0.000085 0.005734 -0.125336 0.328331 5.351133 0.347697 12 H -0.000008 -0.000132 0.005740 -0.019284 0.347697 0.528870 13 H 0.000004 -0.000076 0.003765 -0.021590 0.350332 -0.021498 14 H 0.000001 0.000002 0.004191 -0.023128 0.352960 -0.022033 15 O -0.028519 -0.019635 -0.073700 0.542993 -0.075672 0.006331 16 H 0.004969 -0.039919 0.345394 -0.037334 0.001590 -0.000083 17 H -0.052416 0.354193 -0.042512 0.004030 -0.000276 0.000003 18 H 0.342031 -0.040719 -0.013103 -0.001986 0.001019 0.000005 19 C -0.029780 0.006946 -0.000260 0.000021 0.000000 0.000000 20 H -0.002712 0.000022 0.000007 0.000006 -0.000000 0.000000 21 H -0.000665 -0.000170 0.000005 -0.000000 -0.000000 -0.000000 22 H -0.001147 -0.000176 0.000007 -0.000000 -0.000000 0.000000 23 H 0.003261 0.000112 -0.000004 0.000000 -0.000000 0.000000 24 H -0.010889 0.003530 0.000069 -0.000004 -0.000000 0.000000 25 H 0.002768 0.000665 -0.000041 -0.000000 -0.000000 0.000000 26 H -0.000092 0.000012 0.000001 -0.000000 0.000000 -0.000000 27 H 0.000006 -0.000008 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 34 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.000000 0.000000 0.000031 0.000002 4 C 0.000000 -0.000000 0.000000 -0.000000 -0.000140 -0.000072 5 C 0.000000 0.000000 -0.000019 -0.000004 0.002900 0.005509 6 C -0.000000 -0.000000 0.003228 -0.000067 -0.010089 -0.036802 7 C 0.000004 0.000001 -0.028519 0.004969 -0.052416 0.342031 8 C -0.000076 0.000002 -0.019635 -0.039919 0.354193 -0.040719 9 C 0.003765 0.004191 -0.073700 0.345394 -0.042512 -0.013103 10 C -0.021590 -0.023128 0.542993 -0.037334 0.004030 -0.001986 11 C 0.350332 0.352960 -0.075672 0.001590 -0.000276 0.001019 12 H -0.021498 -0.022033 0.006331 -0.000083 0.000003 0.000005 13 H 0.549344 -0.027936 0.001203 0.000412 0.000004 -0.000029 14 H -0.027936 0.548347 0.001163 0.000355 0.000005 -0.000027 15 O 0.001203 0.001163 8.083028 0.003647 -0.000266 0.031255 16 H 0.000412 0.000355 0.003647 0.605102 -0.007919 -0.000133 17 H 0.000004 0.000005 -0.000266 -0.007919 0.611694 0.004377 18 H -0.000029 -0.000027 0.031255 -0.000133 0.004377 0.509055 19 C 0.000000 -0.000000 0.000018 0.000002 0.000052 -0.012312 20 H 0.000000 0.000000 -0.000139 0.000000 0.000008 0.007300 21 H 0.000000 -0.000000 -0.000002 -0.000000 -0.000001 0.000174 22 H -0.000000 0.000000 -0.000002 -0.000000 0.000003 0.000256 23 H -0.000000 0.000000 0.000000 -0.000000 -0.000089 -0.000133 24 H 0.000000 0.000000 -0.000001 0.000007 0.005778 -0.000082 25 H -0.000000 0.000000 0.000000 -0.000001 0.000254 -0.000032 26 H -0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000004 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000019 -0.000000 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 34 H -0.000000 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 -0.000078 -0.000002 2 C 0.000003 -0.000000 0.000012 -0.000002 0.001943 0.000058 3 C 0.000036 0.000001 -0.000113 0.000004 0.000070 -0.001627 4 C -0.003114 0.000001 0.001777 -0.000177 -0.041658 -0.038706 5 C -0.081154 0.004762 -0.000113 -0.002214 0.361155 0.356787 6 C 0.363329 -0.029293 -0.034243 -0.028705 -0.033754 -0.025307 7 C -0.029780 -0.002712 -0.000665 -0.001147 0.003261 -0.010889 8 C 0.006946 0.000022 -0.000170 -0.000176 0.000112 0.003530 9 C -0.000260 0.000007 0.000005 0.000007 -0.000004 0.000069 10 C 0.000021 0.000006 -0.000000 -0.000000 0.000000 -0.000004 11 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 15 O 0.000018 -0.000139 -0.000002 -0.000002 0.000000 -0.000001 16 H 0.000002 0.000000 -0.000000 -0.000000 -0.000000 0.000007 17 H 0.000052 0.000008 -0.000001 0.000003 -0.000089 0.005778 18 H -0.012312 0.007300 0.000174 0.000256 -0.000133 -0.000082 19 C 5.188429 0.365843 0.361726 0.358630 -0.005494 0.005440 20 H 0.365843 0.537389 -0.026508 -0.026079 0.000049 -0.000172 21 H 0.361726 -0.026508 0.574946 -0.036045 -0.000475 0.000023 22 H 0.358630 -0.026079 -0.036045 0.572773 0.004619 -0.000034 23 H -0.005494 0.000049 -0.000475 0.004619 0.601263 -0.036292 24 H 0.005440 -0.000172 0.000023 -0.000034 -0.036292 0.594005 25 H -0.000148 -0.000006 -0.000034 0.000026 0.006112 -0.005224 26 H 0.001925 -0.000119 0.003225 0.000039 -0.005151 0.005698 27 H -0.000001 0.000000 0.000001 0.000000 -0.000157 0.003265 28 C -0.000017 0.000000 -0.000039 -0.000002 0.000637 0.000016 29 H 0.000064 -0.000000 0.000281 0.000007 0.000185 0.000002 30 H -0.000000 0.000000 0.000000 0.000000 0.000012 0.000000 31 H 0.000001 -0.000000 -0.000001 0.000000 -0.000099 -0.000001 32 H -0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000003 33 H 0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000002 34 H -0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 25 26 27 28 29 30 1 C -0.000188 0.000022 -0.017371 -0.088561 0.005212 -0.002306 2 C 0.001855 -0.007314 -0.032371 0.381054 -0.023608 -0.032176 3 C -0.028015 -0.034709 0.350050 -0.051227 -0.007858 0.000461 4 C 0.364377 0.366265 -0.061702 -0.019516 0.003196 0.000180 5 C -0.043860 -0.039419 -0.000803 0.000192 -0.000093 -0.000033 6 C -0.001376 -0.002897 -0.000080 -0.000026 -0.000055 0.000001 7 C 0.002768 -0.000092 0.000006 -0.000000 -0.000001 0.000000 8 C 0.000665 0.000012 -0.000008 -0.000000 -0.000000 0.000000 9 C -0.000041 0.000001 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000254 -0.000002 0.000019 0.000000 -0.000000 0.000000 18 H -0.000032 -0.000004 -0.000000 -0.000000 0.000000 0.000000 19 C -0.000148 0.001925 -0.000001 -0.000017 0.000064 -0.000000 20 H -0.000006 -0.000119 0.000000 0.000000 -0.000000 0.000000 21 H -0.000034 0.003225 0.000001 -0.000039 0.000281 0.000000 22 H 0.000026 0.000039 0.000000 -0.000002 0.000007 0.000000 23 H 0.006112 -0.005151 -0.000157 0.000637 0.000185 0.000012 24 H -0.005224 0.005698 0.003265 0.000016 0.000002 0.000000 25 H 0.596089 -0.035612 -0.004218 0.000388 -0.000118 0.000024 26 H -0.035612 0.590714 0.005182 0.002330 0.006111 0.000024 27 H -0.004218 0.005182 0.629582 0.007872 -0.000022 -0.000170 28 C 0.000388 0.002330 0.007872 5.186780 0.361153 0.364523 29 H -0.000118 0.006111 -0.000022 0.361153 0.560930 -0.028417 30 H 0.000024 0.000024 -0.000170 0.364523 -0.028417 0.577149 31 H -0.000016 -0.000249 -0.000191 0.364187 -0.028693 -0.037057 32 H -0.000011 0.000013 0.008824 0.005214 -0.000183 -0.000050 33 H -0.000002 -0.000005 0.000243 -0.001303 -0.000067 -0.000837 34 H 0.000013 0.000008 0.000283 -0.000662 -0.000026 0.004753 31 32 33 34 1 C -0.001988 0.363285 0.362681 0.362870 2 C -0.031305 -0.028757 -0.032225 -0.032570 3 C -0.000092 -0.005231 -0.001083 -0.001493 4 C 0.000661 0.000009 -0.000113 -0.000216 5 C 0.000094 -0.000004 0.000020 -0.000005 6 C -0.000004 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 9 C 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 19 C 0.000001 -0.000000 0.000000 -0.000000 20 H -0.000000 -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 H -0.000099 -0.000001 -0.000007 0.000002 24 H -0.000001 0.000003 -0.000002 0.000000 25 H -0.000016 -0.000011 -0.000002 0.000013 26 H -0.000249 0.000013 -0.000005 0.000008 27 H -0.000191 0.008824 0.000243 0.000283 28 C 0.364187 0.005214 -0.001303 -0.000662 29 H -0.028693 -0.000183 -0.000067 -0.000026 30 H -0.037057 -0.000050 -0.000837 0.004753 31 H 0.578061 -0.000028 0.004662 -0.000865 32 H -0.000028 0.560697 -0.027680 -0.027550 33 H 0.004662 -0.027680 0.584913 -0.038895 34 H -0.000865 -0.027550 -0.038895 0.584216 Mulliken charges: 1 1 C -0.506193 2 C 0.194536 3 C -0.167998 4 C -0.304061 5 C -0.329291 6 C 0.182496 7 C -0.209689 8 C -0.102821 9 C -0.212755 10 C 0.452160 11 C -0.537608 12 H 0.174392 13 H 0.166064 14 H 0.166101 15 O -0.474911 16 H 0.123983 17 H 0.130357 18 H 0.204452 19 C -0.520186 20 H 0.169640 21 H 0.156238 22 H 0.158218 23 H 0.143972 24 H 0.143659 25 H 0.146333 26 H 0.144005 27 H 0.111767 28 C -0.512994 29 H 0.152001 30 H 0.153918 31 H 0.152924 32 H 0.151452 33 H 0.149700 34 H 0.150137 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054905 2 C 0.194536 3 C -0.056230 4 C -0.013723 5 C -0.041659 6 C 0.182496 7 C -0.005237 8 C 0.027536 9 C -0.088772 10 C 0.452160 11 C -0.031051 15 O -0.474911 19 C -0.036090 28 C -0.054151 Electronic spatial extent (au): = 5673.4309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7435 Y= -1.5649 Z= 0.4745 Tot= 2.3903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.1275 YY= -83.2094 ZZ= -88.2406 XY= -10.4979 XZ= 0.4041 YZ= -0.0552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7317 YY= 1.6497 ZZ= -3.3814 XY= -10.4979 XZ= 0.4041 YZ= -0.0552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5424 YYY= 0.6869 ZZZ= -1.6325 XYY= 4.8120 XXY= -38.5261 XXZ= 4.1426 XZZ= 5.1635 YZZ= 2.6975 YYZ= 1.4481 XYZ= 2.5220 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6284.7101 YYYY= -849.1073 ZZZZ= -201.1703 XXXY= -186.1349 XXXZ= 6.8577 YYYX= 3.4253 YYYZ= -2.2720 ZZZX= -13.6846 ZZZY= 0.8029 XXYY= -1248.8049 XXZZ= -1134.4398 YYZZ= -177.8915 XXYZ= 5.6592 YYXZ= -2.1755 ZZXY= -5.7855 N-N= 8.218494606767D+02 E-N=-2.994245321655D+03 KE= 5.769865788882D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158084 -0.000020876 -0.000026863 2 6 0.000226829 0.000540906 -0.000023631 3 6 -0.000592026 0.000038153 0.000390786 4 6 -0.000084437 -0.000260330 -0.000489736 5 6 -0.001133971 0.000604045 0.001406454 6 6 0.001224782 -0.000163785 -0.008541848 7 6 -0.011133206 -0.000183925 0.003928520 8 6 -0.001530003 -0.000080457 -0.006162149 9 6 0.001568301 -0.001543546 0.009722787 10 6 0.006450883 0.005276786 -0.005693743 11 6 0.000303345 -0.001780652 0.000718830 12 1 0.000163298 -0.000052099 0.000127231 13 1 0.000224901 0.000080683 0.000154514 14 1 -0.000446931 -0.000022445 -0.000046463 15 8 0.011570930 -0.001491629 0.017643837 16 1 -0.001604802 -0.000120001 0.000693207 17 1 -0.003329872 0.000053528 -0.001335379 18 1 -0.001769940 -0.000092995 -0.011437873 19 6 -0.000396363 0.000090745 0.001051185 20 1 0.000434935 -0.000111716 -0.000804496 21 1 -0.000426568 0.000117175 0.000057844 22 1 -0.000219881 -0.000013443 -0.000180433 23 1 -0.000139247 0.000176800 -0.000495005 24 1 0.000516496 -0.000412559 -0.000410878 25 1 -0.000157552 0.000231830 0.000254744 26 1 0.000157063 -0.000383639 -0.000047285 27 1 0.000135843 -0.000457780 -0.000252006 28 6 -0.000002170 0.000015697 -0.000008953 29 1 0.000004163 0.000037426 -0.000097836 30 1 0.000014670 -0.000055590 -0.000032804 31 1 0.000040193 -0.000040147 0.000051127 32 1 0.000059275 -0.000002149 -0.000055174 33 1 -0.000013409 0.000043183 -0.000046508 34 1 0.000042558 -0.000017195 -0.000012003 ------------------------------------------------------------------- Cartesian Forces: Max 0.017643837 RMS 0.003232306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064375250 RMS 0.008928731 Search for a local minimum. Step number 1 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00493 0.00576 0.00630 0.00638 Eigenvalues --- 0.00677 0.00698 0.00711 0.01021 0.01200 Eigenvalues --- 0.01257 0.01515 0.01571 0.01892 0.02097 Eigenvalues --- 0.02114 0.02692 0.02718 0.02851 0.03958 Eigenvalues --- 0.04055 0.05394 0.05429 0.06831 0.06982 Eigenvalues --- 0.06991 0.07177 0.07188 0.07253 0.07256 Eigenvalues --- 0.07258 0.09264 0.09353 0.12808 0.12878 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21920 0.21942 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.24985 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.27161 0.30307 Eigenvalues --- 0.30920 0.31325 0.31381 0.31679 0.31844 Eigenvalues --- 0.33745 0.33758 0.33759 0.33776 0.33808 Eigenvalues --- 0.33877 0.33884 0.33916 0.33918 0.33950 Eigenvalues --- 0.34201 0.34284 0.34305 0.34376 0.34486 Eigenvalues --- 0.34504 0.34632 0.34644 0.34680 0.34907 Eigenvalues --- 0.35013 0.39121 0.54090 0.54512 0.56670 Eigenvalues --- 0.92994 RFO step: Lambda=-4.43039320D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.17174234 RMS(Int)= 0.01203665 Iteration 2 RMS(Cart)= 0.11560525 RMS(Int)= 0.00337715 Iteration 3 RMS(Cart)= 0.00709128 RMS(Int)= 0.00010208 Iteration 4 RMS(Cart)= 0.00000768 RMS(Int)= 0.00010200 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85397 0.00014 0.00000 0.00029 0.00029 2.85426 R2 2.06818 0.00008 0.00000 0.00015 0.00015 2.06833 R3 2.07741 -0.00001 0.00000 -0.00002 -0.00002 2.07738 R4 2.07738 -0.00003 0.00000 -0.00006 -0.00006 2.07732 R5 2.53677 -0.00005 0.00000 -0.00007 -0.00007 2.53671 R6 2.85291 -0.00009 0.00000 -0.00018 -0.00018 2.85273 R7 2.84735 0.00014 0.00000 0.00030 0.00030 2.84765 R8 2.06198 0.00025 0.00000 0.00048 0.00048 2.06246 R9 2.94010 -0.00009 0.00000 -0.00022 -0.00022 2.93988 R10 2.07469 0.00009 0.00000 0.00017 0.00017 2.07486 R11 2.06992 -0.00028 0.00000 -0.00054 -0.00054 2.06938 R12 2.86166 0.00006 0.00000 0.00012 0.00012 2.86178 R13 2.07537 0.00011 0.00000 0.00022 0.00022 2.07559 R14 2.06700 0.00075 0.00000 0.00145 0.00145 2.06845 R15 2.55949 0.00403 0.00000 0.00514 0.00514 2.56463 R16 2.84431 0.00057 0.00000 0.00118 0.00118 2.84548 R17 2.72765 0.00464 0.00000 0.00796 0.00796 2.73561 R18 2.06257 -0.01149 0.00000 -0.02194 -0.02194 2.04063 R19 2.55568 0.02714 0.00000 0.03436 0.03436 2.59004 R20 2.05654 0.00120 0.00000 0.00227 0.00227 2.05881 R21 2.79817 0.01378 0.00000 0.02642 0.02642 2.82459 R22 2.05826 -0.00173 0.00000 -0.00329 -0.00329 2.05497 R23 2.87355 0.00056 0.00000 0.00121 0.00121 2.87475 R24 2.31583 0.00068 0.00000 0.00052 0.00052 2.31635 R25 2.06277 0.00011 0.00000 0.00022 0.00022 2.06299 R26 2.07472 0.00001 0.00000 0.00002 0.00002 2.07474 R27 2.07414 -0.00023 0.00000 -0.00045 -0.00045 2.07369 R28 2.06853 -0.00070 0.00000 -0.00136 -0.00136 2.06717 R29 2.07526 0.00033 0.00000 0.00065 0.00065 2.07591 R30 2.07762 0.00016 0.00000 0.00031 0.00031 2.07793 R31 2.06487 -0.00010 0.00000 -0.00019 -0.00019 2.06468 R32 2.07709 -0.00004 0.00000 -0.00008 -0.00008 2.07701 R33 2.07655 -0.00001 0.00000 -0.00001 -0.00001 2.07654 A1 1.95348 0.00002 0.00000 0.00008 0.00008 1.95356 A2 1.93919 0.00007 0.00000 0.00029 0.00029 1.93948 A3 1.93958 0.00001 0.00000 0.00001 0.00001 1.93959 A4 1.88566 -0.00003 0.00000 -0.00008 -0.00008 1.88559 A5 1.88578 -0.00004 0.00000 -0.00018 -0.00018 1.88560 A6 1.85629 -0.00004 0.00000 -0.00015 -0.00015 1.85613 A7 2.10871 0.00007 0.00000 0.00017 0.00017 2.10888 A8 1.99841 -0.00012 0.00000 -0.00029 -0.00029 1.99811 A9 2.17606 0.00005 0.00000 0.00012 0.00012 2.17618 A10 2.23509 0.00046 0.00000 0.00129 0.00129 2.23638 A11 2.04719 -0.00037 0.00000 -0.00115 -0.00115 2.04604 A12 2.00053 -0.00009 0.00000 -0.00015 -0.00015 2.00038 A13 1.95799 0.00043 0.00000 0.00135 0.00135 1.95934 A14 1.90637 0.00000 0.00000 0.00037 0.00037 1.90674 A15 1.94209 -0.00008 0.00000 -0.00001 -0.00001 1.94208 A16 1.88451 -0.00023 0.00000 -0.00085 -0.00085 1.88366 A17 1.91393 -0.00017 0.00000 -0.00059 -0.00059 1.91334 A18 1.85517 0.00002 0.00000 -0.00038 -0.00038 1.85478 A19 1.97364 0.00023 0.00000 0.00080 0.00080 1.97444 A20 1.89015 -0.00044 0.00000 -0.00187 -0.00187 1.88829 A21 1.89371 0.00003 0.00000 -0.00000 -0.00000 1.89371 A22 1.90670 0.00035 0.00000 0.00200 0.00200 1.90870 A23 1.93917 -0.00016 0.00000 -0.00045 -0.00045 1.93872 A24 1.85619 -0.00004 0.00000 -0.00062 -0.00062 1.85556 A25 2.16798 0.00180 0.00000 0.00457 0.00457 2.17255 A26 2.01682 -0.00055 0.00000 -0.00140 -0.00140 2.01541 A27 2.09835 -0.00125 0.00000 -0.00318 -0.00318 2.09517 A28 2.21673 -0.01135 0.00000 -0.03205 -0.03205 2.18468 A29 2.05194 0.00423 0.00000 0.01074 0.01074 2.06268 A30 2.01451 0.00712 0.00000 0.02132 0.02132 2.03583 A31 2.16961 0.04671 0.00000 0.13191 0.13191 2.30152 A32 2.08748 -0.02683 0.00000 -0.07865 -0.07865 2.00882 A33 2.02610 -0.01988 0.00000 -0.05325 -0.05325 1.97284 A34 2.11607 0.06438 0.00000 0.18180 0.18180 2.29787 A35 2.10689 -0.03242 0.00000 -0.09176 -0.09176 2.01513 A36 2.06023 -0.03195 0.00000 -0.09004 -0.09004 1.97019 A37 2.03246 -0.01502 0.00000 -0.03789 -0.03796 1.99450 A38 2.13494 0.03190 0.00000 0.08115 0.08109 2.21603 A39 2.11519 -0.01684 0.00000 -0.04256 -0.04264 2.07256 A40 1.91611 0.00027 0.00000 0.00099 0.00099 1.91710 A41 1.92584 0.00050 0.00000 0.00200 0.00200 1.92784 A42 1.93221 -0.00069 0.00000 -0.00269 -0.00269 1.92951 A43 1.91013 -0.00024 0.00000 -0.00055 -0.00055 1.90958 A44 1.91350 0.00008 0.00000 -0.00002 -0.00002 1.91347 A45 1.86537 0.00008 0.00000 0.00026 0.00026 1.86563 A46 1.95822 -0.00092 0.00000 -0.00346 -0.00346 1.95475 A47 1.94223 0.00057 0.00000 0.00222 0.00222 1.94445 A48 1.93056 0.00010 0.00000 0.00034 0.00034 1.93090 A49 1.88594 0.00021 0.00000 0.00084 0.00085 1.88678 A50 1.88747 0.00033 0.00000 0.00095 0.00095 1.88842 A51 1.85545 -0.00026 0.00000 -0.00076 -0.00077 1.85468 A52 1.97889 -0.00001 0.00000 -0.00003 -0.00003 1.97886 A53 1.93261 -0.00001 0.00000 -0.00000 -0.00000 1.93260 A54 1.92976 -0.00002 0.00000 -0.00008 -0.00008 1.92968 A55 1.88252 0.00001 0.00000 0.00007 0.00007 1.88259 A56 1.87995 -0.00000 0.00000 -0.00005 -0.00005 1.87990 A57 1.85492 0.00002 0.00000 0.00010 0.00010 1.85503 D1 -0.00830 -0.00000 0.00000 0.00010 0.00010 -0.00820 D2 3.12805 0.00001 0.00000 0.00029 0.00029 3.12834 D3 2.10144 0.00002 0.00000 0.00026 0.00026 2.10171 D4 -1.04539 0.00004 0.00000 0.00045 0.00045 -1.04495 D5 -2.11846 0.00002 0.00000 0.00027 0.00027 -2.11819 D6 1.01789 0.00004 0.00000 0.00045 0.00045 1.01834 D7 -3.12330 0.00002 0.00000 0.00025 0.00025 -3.12305 D8 -0.01311 0.00002 0.00000 0.00022 0.00022 -0.01289 D9 0.02409 0.00001 0.00000 0.00005 0.00005 0.02414 D10 3.13428 0.00001 0.00000 0.00002 0.00002 3.13430 D11 3.11772 0.00003 0.00000 0.00059 0.00059 3.11831 D12 -1.04676 0.00004 0.00000 0.00065 0.00065 -1.04611 D13 1.00444 0.00005 0.00000 0.00073 0.00073 1.00517 D14 -0.02935 0.00005 0.00000 0.00078 0.00078 -0.02857 D15 2.08936 0.00006 0.00000 0.00084 0.00084 2.09020 D16 -2.14263 0.00007 0.00000 0.00092 0.00092 -2.14171 D17 1.75586 0.00030 0.00000 0.00427 0.00427 1.76012 D18 -2.43850 0.00029 0.00000 0.00430 0.00430 -2.43420 D19 -0.39572 0.00027 0.00000 0.00405 0.00405 -0.39167 D20 -1.35504 0.00031 0.00000 0.00432 0.00432 -1.35072 D21 0.73379 0.00030 0.00000 0.00435 0.00435 0.73815 D22 2.77657 0.00027 0.00000 0.00410 0.00410 2.78067 D23 3.12089 -0.00011 0.00000 -0.00085 -0.00085 3.12004 D24 -1.04663 0.00018 0.00000 0.00089 0.00089 -1.04574 D25 0.96129 -0.00009 0.00000 -0.00083 -0.00083 0.96047 D26 1.01934 -0.00023 0.00000 -0.00158 -0.00158 1.01776 D27 3.13500 0.00006 0.00000 0.00016 0.00016 3.13517 D28 -1.14026 -0.00020 0.00000 -0.00155 -0.00155 -1.14180 D29 -0.99497 -0.00004 0.00000 -0.00034 -0.00034 -0.99532 D30 1.12069 0.00025 0.00000 0.00140 0.00140 1.12209 D31 3.12862 -0.00001 0.00000 -0.00031 -0.00031 3.12830 D32 -1.74617 0.00000 0.00000 0.00098 0.00099 -1.74518 D33 1.38547 -0.00005 0.00000 0.00031 0.00031 1.38578 D34 2.43074 0.00017 0.00000 0.00142 0.00142 2.43216 D35 -0.72081 0.00011 0.00000 0.00075 0.00075 -0.72006 D36 0.38823 0.00009 0.00000 0.00123 0.00123 0.38946 D37 -2.76331 0.00003 0.00000 0.00055 0.00055 -2.76276 D38 -0.01405 -0.00014 0.00000 -0.00153 -0.00153 -0.01558 D39 3.12354 -0.00007 0.00000 -0.00072 -0.00072 3.12282 D40 3.13793 -0.00008 0.00000 -0.00084 -0.00084 3.13709 D41 -0.00766 -0.00001 0.00000 -0.00003 -0.00003 -0.00769 D42 -3.05954 -0.00012 0.00000 -0.00124 -0.00124 -3.06078 D43 -0.94400 -0.00008 0.00000 -0.00101 -0.00101 -0.94501 D44 1.11439 0.00002 0.00000 -0.00034 -0.00034 1.11405 D45 0.07253 -0.00016 0.00000 -0.00184 -0.00184 0.07069 D46 2.18807 -0.00012 0.00000 -0.00160 -0.00160 2.18646 D47 -2.03673 -0.00002 0.00000 -0.00093 -0.00093 -2.03767 D48 3.12887 -0.00014 0.00000 -0.00186 -0.00186 3.12701 D49 -0.00925 -0.00020 0.00000 -0.00246 -0.00246 -0.01171 D50 -0.00880 -0.00020 0.00000 -0.00263 -0.00264 -0.01144 D51 3.13627 -0.00027 0.00000 -0.00324 -0.00324 3.13303 D52 0.00000 -0.00035 0.00000 -0.00364 -0.00365 -0.00365 D53 3.14051 -0.00031 0.00000 -0.00320 -0.00321 3.13730 D54 3.13823 -0.00030 0.00000 -0.00312 -0.00311 3.13511 D55 -0.00445 -0.00026 0.00000 -0.00268 -0.00268 -0.00712 D56 -3.12130 -0.00060 0.00000 -0.01259 -0.01306 -3.13436 D57 -0.01634 0.00026 0.00000 0.00780 0.00827 -0.00807 D58 0.02135 -0.00064 0.00000 -0.01301 -0.01348 0.00787 D59 3.12631 0.00022 0.00000 0.00737 0.00784 3.13415 D60 3.09275 0.00090 0.00000 0.01145 0.01110 3.10386 D61 -1.08370 0.00109 0.00000 0.01268 0.01234 -1.07136 D62 0.97773 0.00108 0.00000 0.01258 0.01223 0.98996 D63 -0.01265 -0.00104 0.00000 -0.01148 -0.01113 -0.02378 D64 2.09409 -0.00085 0.00000 -0.01025 -0.00990 2.08419 D65 -2.12767 -0.00087 0.00000 -0.01035 -0.01001 -2.13768 Item Value Threshold Converged? Maximum Force 0.064375 0.000450 NO RMS Force 0.008929 0.000300 NO Maximum Displacement 1.249652 0.001800 NO RMS Displacement 0.282025 0.001200 NO Predicted change in Energy=-2.275177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218495 0.024862 -0.019151 2 6 0 0.097864 0.006922 1.486326 3 6 0 1.191869 0.008159 2.264208 4 6 0 1.263799 -0.030002 3.768916 5 6 0 1.590564 -1.452483 4.307451 6 6 0 1.696929 -1.507028 5.817114 7 6 0 2.866506 -1.502975 6.505529 8 6 0 4.185026 -1.464782 5.909156 9 6 0 5.438826 -1.441015 6.462277 10 6 0 5.897286 -1.441923 7.884939 11 6 0 7.408391 -1.399335 8.055128 12 1 0 7.660877 -1.363881 9.116622 13 1 0 7.870969 -2.284626 7.599411 14 1 0 7.828784 -0.522472 7.546640 15 8 0 5.191371 -1.457725 8.886899 16 1 0 6.262445 -1.417595 5.752602 17 1 0 4.199248 -1.449396 4.819884 18 1 0 2.823440 -1.527134 7.584252 19 6 0 0.386562 -1.554467 6.557397 20 1 0 0.526525 -1.510727 7.641426 21 1 0 -0.269939 -0.723938 6.264168 22 1 0 -0.160090 -2.478210 6.318707 23 1 0 0.798360 -2.135969 3.973313 24 1 0 2.515100 -1.798888 3.834870 25 1 0 2.054534 0.650691 4.110862 26 1 0 0.333126 0.329410 4.220407 27 1 0 2.161221 0.010064 1.762685 28 6 0 -1.321559 -0.004773 2.000124 29 1 0 -1.387829 -0.041029 3.090093 30 1 0 -1.866257 0.886718 1.658685 31 1 0 -1.868649 -0.871056 1.602968 32 1 0 1.263056 0.046325 -0.345323 33 1 0 -0.259345 -0.858858 -0.465445 34 1 0 -0.289745 0.900660 -0.447013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510408 0.000000 3 C 2.482230 1.342367 0.000000 4 C 3.930028 2.563394 1.506909 0.000000 5 C 4.773323 3.509525 2.543084 1.555715 0.000000 6 C 6.212442 4.858475 3.895384 2.562094 1.514388 7 C 7.205393 5.927695 4.803826 3.496766 2.542071 8 C 7.286784 6.199374 4.941072 3.895226 3.049072 9 C 8.450418 7.441942 6.144961 5.164882 4.410502 10 C 9.842498 8.756410 7.472370 6.356443 5.598785 11 C 10.904903 9.928269 8.611675 7.615950 6.920622 12 H 11.865075 10.830498 9.522927 8.443920 7.744977 13 H 11.042490 10.150970 8.850517 7.963085 7.139535 14 H 10.745104 9.837418 8.499077 7.590306 7.090321 15 O 10.307536 9.102610 7.874318 6.607418 5.825563 16 H 8.480752 7.631017 6.317627 5.553997 4.890414 17 H 6.437088 5.482229 4.207170 3.425796 2.658539 18 H 8.185730 6.853233 5.772523 4.385280 3.501854 19 C 6.765612 5.313854 4.639159 3.296842 2.553875 20 H 7.819038 6.353917 5.627093 4.210992 3.500137 21 H 6.346603 4.847392 4.321172 3.010014 2.796603 22 H 6.824745 5.440067 4.944572 3.810856 2.856931 23 H 4.576593 3.356752 2.770050 2.166451 1.098357 24 H 4.842926 3.823564 2.735570 2.167732 1.094576 25 H 4.562862 3.336343 2.137093 1.097966 2.162696 26 H 4.252028 2.763068 2.160406 1.095068 2.182628 27 H 2.636161 2.081784 1.091408 2.198165 2.990071 28 C 2.539708 1.509598 2.527296 3.132625 3.987491 29 H 3.500289 2.186699 2.709123 2.737162 3.513544 30 H 2.811427 2.159055 3.238928 3.884675 4.943424 31 H 2.791077 2.156763 3.252234 3.900120 4.429271 32 H 1.094512 2.171212 2.610781 4.114947 4.899183 33 H 1.099304 2.164852 3.210724 4.575673 5.153164 34 H 1.099270 2.164903 3.215969 4.588429 5.628301 6 7 8 9 10 6 C 0.000000 7 C 1.357145 0.000000 8 C 2.490157 1.447623 0.000000 9 C 3.797682 2.573429 1.370593 0.000000 10 C 4.682216 3.330484 2.614590 1.494709 0.000000 11 C 6.135235 4.800074 3.872927 2.533396 1.521255 12 H 6.817325 5.461057 4.730704 3.462514 2.152530 13 H 6.473023 5.181912 4.137063 2.814263 2.164971 14 H 6.446725 5.164252 4.104421 2.780550 2.165761 15 O 4.651574 3.328359 3.143205 2.437274 1.225761 16 H 4.566848 3.479452 2.083844 1.087444 2.163515 17 H 2.694326 2.149527 1.089473 2.057687 3.503991 18 H 2.095760 1.079853 2.159573 2.847190 3.089693 19 C 1.505766 2.481021 3.854424 5.054433 5.669490 20 H 2.167481 2.601122 4.048148 5.052322 5.376719 21 H 2.163713 3.240747 4.530077 5.757035 6.416936 22 H 2.154834 3.185322 4.480491 5.695986 6.341828 23 H 2.145366 3.330170 3.958217 5.311481 6.463867 24 H 2.164227 2.709884 2.683830 3.947090 5.288636 25 H 2.773973 3.321446 3.499726 4.621453 5.778360 26 H 2.789612 3.872651 4.572540 5.850518 6.893931 27 H 4.353794 5.028049 4.843983 5.910541 7.317680 28 C 5.092882 6.331127 6.909025 8.226567 9.423809 29 H 4.370529 5.648173 6.405537 7.741758 8.833230 30 H 5.976525 7.183424 7.759773 9.047491 10.220637 31 H 5.556693 6.845153 7.452701 8.794142 10.004939 32 H 6.369991 7.204551 7.066814 8.123586 9.561809 33 H 6.611935 7.666832 7.794557 8.988960 10.391006 34 H 6.998794 8.004824 8.125255 9.275681 10.639007 11 12 13 14 15 11 C 0.000000 12 H 1.091685 0.000000 13 H 1.097905 1.787131 0.000000 14 H 1.097350 1.789135 1.763448 0.000000 15 O 2.368634 2.481942 3.085715 3.102730 0.000000 16 H 2.571993 3.643504 2.598037 2.544255 3.312496 17 H 4.557181 5.518346 4.680269 4.633348 4.186286 18 H 4.610839 5.076968 5.104075 5.105314 2.703481 19 C 7.181458 7.713729 7.591790 7.578277 5.340612 20 H 6.895190 7.286751 7.385225 7.369438 4.828541 21 H 7.913309 8.452447 8.396012 8.202112 6.102711 22 H 7.839709 8.380786 8.134839 8.315939 6.022885 23 H 7.803612 8.610684 7.949371 8.049776 6.625851 24 H 6.474142 7.386823 6.564530 6.606188 5.727288 25 H 6.958709 7.781209 7.390331 6.820766 6.090624 26 H 8.231222 8.974190 8.664291 8.244659 6.969401 27 H 8.313485 9.285167 8.481403 8.115356 7.879761 28 C 10.715405 11.540185 11.002378 10.712638 9.589421 29 H 10.191666 10.952080 10.540068 10.248832 8.882335 30 H 11.496070 12.306596 11.839056 11.430120 10.370806 31 H 11.312512 12.145359 11.524569 11.379322 10.160892 32 H 10.508218 11.508657 10.593236 10.281799 10.145332 33 H 11.475472 12.441904 11.540223 11.389667 10.841370 34 H 11.697763 12.641346 11.894883 11.481912 11.078201 16 17 18 19 20 16 H 0.000000 17 H 2.264455 0.000000 18 H 3.897910 3.088790 0.000000 19 C 5.932321 4.191249 2.644532 0.000000 20 H 6.039628 4.631820 2.297685 1.093902 0.000000 21 H 6.588999 4.752460 3.457852 1.098524 1.774889 22 H 6.534090 4.723215 3.377514 1.099592 1.776808 23 H 5.791214 3.571289 4.184557 2.680525 3.730935 24 H 4.226781 1.982109 3.771842 3.464472 4.304339 25 H 4.967860 3.084295 4.171161 3.691935 4.412644 26 H 6.368396 4.297723 4.578632 3.002227 3.889328 27 H 5.897261 3.953485 6.057405 5.346628 6.288452 28 C 8.578711 6.365320 7.119065 5.107638 6.124345 29 H 8.216482 6.015905 6.335674 4.178654 5.151640 30 H 9.388600 7.227791 7.932988 5.918780 6.875052 31 H 9.145101 6.892199 7.630328 5.486292 6.527558 32 H 8.020078 6.126808 8.233392 7.139910 8.170376 33 H 9.028292 6.939921 8.645680 7.086704 8.170917 34 H 9.313470 7.308490 8.949152 7.452972 8.479618 21 22 23 24 25 21 H 0.000000 22 H 1.758554 0.000000 23 H 2.895360 2.556684 0.000000 24 H 3.848824 3.713161 1.754989 0.000000 25 H 3.453912 4.423705 3.059798 2.507734 0.000000 26 H 2.377013 3.539612 2.521030 3.072344 1.754556 27 H 5.168427 5.686591 3.368934 2.773353 2.436333 28 C 4.450300 5.110485 3.595765 4.615744 4.035201 29 H 3.433772 4.227427 3.154088 4.344838 3.656543 30 H 5.133510 5.995795 4.646970 5.580730 4.630495 31 H 4.929939 5.266908 3.785694 5.005948 4.898633 32 H 6.828525 7.266906 4.860963 4.737767 4.566101 33 H 6.730974 6.975448 4.738389 5.203260 5.345592 34 H 6.905046 7.563632 5.472144 5.786988 5.131505 26 27 28 29 30 26 H 0.000000 27 H 3.079660 0.000000 28 C 2.789143 3.490895 0.000000 29 H 2.092014 3.789509 1.092584 0.000000 30 H 3.422032 4.123095 1.099106 1.771592 0.000000 31 H 3.624903 4.128163 1.098857 1.769654 1.758658 32 H 4.668062 2.291662 3.490554 4.340151 3.809844 33 H 4.870340 3.402753 2.817231 3.818923 3.184514 34 H 4.743322 3.418064 2.805874 3.821477 2.630503 31 32 33 34 31 H 0.000000 32 H 3.800659 0.000000 33 H 2.620752 1.775244 0.000000 34 H 3.135974 1.775224 1.759876 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.254269 -1.748219 0.235111 2 6 0 -4.260092 -0.671178 -0.129482 3 6 0 -2.958626 -0.960596 -0.285597 4 6 0 -1.830318 -0.020592 -0.623369 5 6 0 -0.997015 0.374223 0.629617 6 6 0 0.160940 1.295576 0.307715 7 6 0 1.449746 0.891886 0.174084 8 6 0 1.918519 -0.468241 0.335073 9 6 0 3.165202 -1.025846 0.219390 10 6 0 4.492962 -0.428976 -0.119661 11 6 0 5.639216 -1.428731 -0.148082 12 1 0 6.562994 -0.925142 -0.439298 13 1 0 5.770756 -1.889880 0.839559 14 1 0 5.424176 -2.241437 -0.853380 15 8 0 4.728119 0.745167 -0.381536 16 1 0 3.217645 -2.096062 0.404921 17 1 0 1.148933 -1.194682 0.593862 18 1 0 2.193512 1.634204 -0.074631 19 6 0 -0.198164 2.745780 0.119882 20 1 0 0.663548 3.344601 -0.189130 21 1 0 -0.987526 2.869005 -0.634092 22 1 0 -0.594745 3.170785 1.053261 23 1 0 -1.667505 0.868524 1.345507 24 1 0 -0.647790 -0.541447 1.117148 25 1 0 -1.154820 -0.508158 -1.338569 26 1 0 -2.200842 0.883185 -1.118418 27 1 0 -2.654818 -1.996663 -0.126102 28 6 0 -4.860857 0.703303 -0.299100 29 1 0 -4.122988 1.472303 -0.539785 30 1 0 -5.617965 0.701348 -1.095854 31 1 0 -5.379887 1.013557 0.618417 32 1 0 -4.777168 -2.728249 0.334474 33 1 0 -5.758294 -1.517225 1.184359 34 1 0 -6.045627 -1.830254 -0.523452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5097217 0.2017091 0.1820716 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 809.3167983601 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.64D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999724 0.023069 0.001506 -0.004130 Ang= 2.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.612826418 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0101 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 0.000008286 0.000052987 -0.000033750 2 6 -0.000041638 0.000480593 0.000020857 3 6 -0.000097474 -0.000344133 0.000138736 4 6 0.000175298 0.000277013 -0.000100920 5 6 0.000226308 0.000079630 0.000803496 6 6 0.000917543 -0.000177079 -0.001906660 7 6 0.005506667 0.000502307 0.001200212 8 6 0.009560689 0.000308153 0.000999215 9 6 -0.008983650 -0.000905398 0.004279481 10 6 -0.001064053 0.002076462 0.000333392 11 6 0.002878534 -0.000666083 -0.002992927 12 1 -0.000721970 -0.000033548 -0.000281037 13 1 0.000632984 0.000117630 -0.000020847 14 1 0.000690178 0.000054261 0.000083347 15 8 -0.009831417 -0.000931618 -0.007958753 16 1 0.000396928 0.000010202 -0.000756455 17 1 -0.000423629 0.000034872 0.000212994 18 1 0.001333608 -0.000204987 0.005499351 19 6 -0.000434697 -0.000020629 0.000634744 20 1 0.000001079 -0.000079623 -0.000116297 21 1 0.000085536 -0.000024116 0.000117529 22 1 0.000090169 0.000109760 -0.000061180 23 1 0.000074131 0.000095619 0.000352374 24 1 -0.000880586 -0.000330464 -0.000578497 25 1 -0.000224803 0.000285930 0.000103310 26 1 0.000006611 -0.000317796 0.000008307 27 1 0.000047179 -0.000417680 -0.000046755 28 6 -0.000038496 -0.000031434 -0.000033076 29 1 -0.000026753 0.000063256 0.000000396 30 1 0.000044990 -0.000073988 -0.000017818 31 1 0.000048221 -0.000011632 0.000047391 32 1 0.000002748 -0.000003301 -0.000022693 33 1 -0.000004200 0.000047692 0.000049860 34 1 0.000045679 -0.000022857 0.000042672 ------------------------------------------------------------------- Cartesian Forces: Max 0.009831417 RMS 0.002103148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021166418 RMS 0.003868971 Search for a local minimum. Step number 2 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.57D-03 DEPred=-2.28D-02 R= 1.13D-01 Trust test= 1.13D-01 RLast= 3.02D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00493 0.00576 0.00630 0.00638 Eigenvalues --- 0.00677 0.00698 0.00730 0.01021 0.01201 Eigenvalues --- 0.01257 0.01515 0.01571 0.01887 0.02107 Eigenvalues --- 0.02111 0.02692 0.02719 0.02851 0.03953 Eigenvalues --- 0.04047 0.05395 0.05429 0.06832 0.06981 Eigenvalues --- 0.07006 0.07175 0.07191 0.07246 0.07253 Eigenvalues --- 0.07257 0.09274 0.09358 0.12816 0.12883 Eigenvalues --- 0.15981 0.15996 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 --- 0.16011 0.21921 0.21940 0.21953 0.22000 Eigenvalues --- 0.22001 0.24280 0.24943 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.27161 0.30271 0.30918 Eigenvalues --- 0.31325 0.31381 0.31679 0.31842 0.33333 Eigenvalues --- 0.33745 0.33758 0.33759 0.33776 0.33808 Eigenvalues --- 0.33878 0.33884 0.33916 0.33918 0.33951 Eigenvalues --- 0.34201 0.34284 0.34305 0.34376 0.34504 Eigenvalues --- 0.34599 0.34632 0.34680 0.34905 0.35012 Eigenvalues --- 0.38980 0.45548 0.54080 0.56670 0.63314 Eigenvalues --- 0.93002 RFO step: Lambda=-9.93771119D-04 EMin= 2.30000298D-03 Quartic linear search produced a step of -0.52654. Iteration 1 RMS(Cart)= 0.15086189 RMS(Int)= 0.00671229 Iteration 2 RMS(Cart)= 0.01608678 RMS(Int)= 0.00106107 Iteration 3 RMS(Cart)= 0.00011415 RMS(Int)= 0.00105873 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85426 -0.00003 -0.00015 0.00008 -0.00008 2.85418 R2 2.06833 0.00001 -0.00008 0.00008 0.00000 2.06833 R3 2.07738 -0.00006 0.00001 -0.00009 -0.00008 2.07731 R4 2.07732 -0.00006 0.00003 -0.00010 -0.00007 2.07725 R5 2.53671 -0.00006 0.00003 -0.00009 -0.00006 2.53665 R6 2.85273 -0.00003 0.00010 -0.00012 -0.00002 2.85271 R7 2.84765 -0.00015 -0.00016 -0.00010 -0.00026 2.84739 R8 2.06246 0.00006 -0.00025 0.00030 0.00005 2.06251 R9 2.93988 -0.00005 0.00012 -0.00018 -0.00006 2.93981 R10 2.07486 0.00005 -0.00009 0.00014 0.00005 2.07491 R11 2.06938 -0.00011 0.00029 -0.00039 -0.00010 2.06927 R12 2.86178 -0.00069 -0.00006 -0.00101 -0.00107 2.86071 R13 2.07559 -0.00022 -0.00012 -0.00021 -0.00032 2.07527 R14 2.06845 -0.00039 -0.00076 0.00012 -0.00065 2.06780 R15 2.56463 0.00028 -0.00271 0.00306 0.00035 2.56498 R16 2.84548 0.00051 -0.00062 0.00126 0.00064 2.84612 R17 2.73561 -0.00374 -0.00419 -0.00068 -0.00487 2.73074 R18 2.04063 0.00544 0.01155 -0.00248 0.00908 2.04971 R19 2.59004 -0.01760 -0.01809 0.00356 -0.01453 2.57551 R20 2.05881 -0.00022 -0.00119 0.00074 -0.00046 2.05835 R21 2.82459 -0.01259 -0.01391 -0.00535 -0.01927 2.80532 R22 2.05497 0.00079 0.00173 -0.00042 0.00132 2.05629 R23 2.87475 0.00308 -0.00064 0.00530 0.00466 2.87942 R24 2.31635 -0.00083 -0.00028 -0.00010 -0.00038 2.31598 R25 2.06299 -0.00044 -0.00011 -0.00050 -0.00062 2.06237 R26 2.07474 0.00018 -0.00001 0.00026 0.00025 2.07499 R27 2.07369 0.00027 0.00024 0.00017 0.00041 2.07410 R28 2.06717 -0.00012 0.00071 -0.00077 -0.00006 2.06712 R29 2.07591 -0.00010 -0.00034 0.00015 -0.00019 2.07572 R30 2.07793 -0.00012 -0.00016 -0.00004 -0.00020 2.07773 R31 2.06468 -0.00000 0.00010 -0.00009 0.00001 2.06470 R32 2.07701 -0.00008 0.00004 -0.00014 -0.00010 2.07691 R33 2.07654 -0.00003 0.00001 -0.00005 -0.00004 2.07650 A1 1.95356 0.00005 -0.00004 0.00016 0.00012 1.95368 A2 1.93948 -0.00004 -0.00015 -0.00012 -0.00027 1.93921 A3 1.93959 -0.00003 -0.00000 -0.00008 -0.00009 1.93950 A4 1.88559 0.00001 0.00004 -0.00000 0.00004 1.88562 A5 1.88560 -0.00001 0.00009 0.00001 0.00010 1.88570 A6 1.85613 0.00003 0.00008 0.00002 0.00011 1.85624 A7 2.10888 -0.00007 -0.00009 -0.00007 -0.00016 2.10872 A8 1.99811 -0.00000 0.00015 -0.00010 0.00005 1.99816 A9 2.17618 0.00007 -0.00006 0.00017 0.00010 2.17628 A10 2.23638 0.00007 -0.00068 0.00055 -0.00013 2.23625 A11 2.04604 -0.00005 0.00060 -0.00036 0.00025 2.04629 A12 2.00038 -0.00003 0.00008 -0.00017 -0.00009 2.00030 A13 1.95934 -0.00019 -0.00071 -0.00023 -0.00094 1.95840 A14 1.90674 0.00008 -0.00019 -0.00002 -0.00021 1.90652 A15 1.94208 0.00010 0.00001 -0.00021 -0.00021 1.94187 A16 1.88366 0.00008 0.00045 0.00025 0.00070 1.88436 A17 1.91334 -0.00000 0.00031 -0.00029 0.00002 1.91337 A18 1.85478 -0.00006 0.00020 0.00056 0.00076 1.85555 A19 1.97444 -0.00032 -0.00042 -0.00040 -0.00083 1.97361 A20 1.88829 0.00034 0.00098 -0.00037 0.00060 1.88889 A21 1.89371 -0.00016 0.00000 0.00090 0.00090 1.89460 A22 1.90870 -0.00035 -0.00105 -0.00350 -0.00455 1.90415 A23 1.93872 0.00074 0.00024 0.00409 0.00433 1.94305 A24 1.85556 -0.00026 0.00033 -0.00083 -0.00050 1.85506 A25 2.17255 0.00307 -0.00241 0.00741 0.00500 2.17755 A26 2.01541 -0.00100 0.00074 -0.00236 -0.00162 2.01379 A27 2.09517 -0.00208 0.00167 -0.00502 -0.00335 2.09182 A28 2.18468 0.00361 0.01688 -0.00184 0.01503 2.19971 A29 2.06268 -0.00023 -0.00565 0.00481 -0.00085 2.06183 A30 2.03583 -0.00339 -0.01122 -0.00298 -0.01421 2.02162 A31 2.30152 -0.02026 -0.06946 -0.00397 -0.07343 2.22809 A32 2.00882 0.00970 0.04141 -0.00111 0.04030 2.04913 A33 1.97284 0.01056 0.02804 0.00508 0.03312 2.00596 A34 2.29787 -0.02117 -0.09573 0.00902 -0.08671 2.21116 A35 2.01513 0.01026 0.04832 -0.00558 0.04273 2.05786 A36 1.97019 0.01091 0.04741 -0.00344 0.04398 2.01416 A37 1.99450 0.00463 0.01999 -0.00544 0.00825 2.00275 A38 2.21603 -0.01694 -0.04270 -0.00466 -0.05289 2.16314 A39 2.07256 0.01232 0.02245 0.00750 0.02287 2.09543 A40 1.91710 -0.00131 -0.00052 -0.00421 -0.00473 1.91238 A41 1.92784 0.00095 -0.00105 0.00311 0.00205 1.92989 A42 1.92951 0.00100 0.00142 0.00304 0.00445 1.93396 A43 1.90958 0.00004 0.00029 -0.00090 -0.00061 1.90897 A44 1.91347 -0.00002 0.00001 -0.00011 -0.00009 1.91338 A45 1.86563 -0.00064 -0.00014 -0.00085 -0.00100 1.86464 A46 1.95475 -0.00001 0.00182 -0.00041 0.00141 1.95617 A47 1.94445 0.00006 -0.00117 0.00033 -0.00084 1.94361 A48 1.93090 -0.00011 -0.00018 -0.00023 -0.00041 1.93049 A49 1.88678 -0.00001 -0.00045 0.00001 -0.00044 1.88634 A50 1.88842 0.00004 -0.00050 0.00056 0.00006 1.88848 A51 1.85468 0.00004 0.00040 -0.00023 0.00017 1.85486 A52 1.97886 0.00005 0.00002 0.00017 0.00018 1.97904 A53 1.93260 -0.00004 0.00000 -0.00016 -0.00016 1.93244 A54 1.92968 -0.00003 0.00004 -0.00007 -0.00002 1.92965 A55 1.88259 -0.00001 -0.00004 -0.00006 -0.00010 1.88249 A56 1.87990 -0.00000 0.00003 0.00008 0.00010 1.88000 A57 1.85503 0.00003 -0.00006 0.00004 -0.00001 1.85502 D1 -0.00820 0.00001 -0.00005 -0.00182 -0.00187 -0.01007 D2 3.12834 0.00001 -0.00015 -0.00298 -0.00313 3.12521 D3 2.10171 0.00003 -0.00014 -0.00179 -0.00193 2.09978 D4 -1.04495 0.00003 -0.00024 -0.00295 -0.00319 -1.04814 D5 -2.11819 0.00002 -0.00014 -0.00189 -0.00203 -2.12022 D6 1.01834 0.00001 -0.00024 -0.00305 -0.00329 1.01506 D7 -3.12305 -0.00003 -0.00013 -0.00180 -0.00193 -3.12498 D8 -0.01289 -0.00000 -0.00012 -0.00067 -0.00078 -0.01368 D9 0.02414 -0.00003 -0.00003 -0.00051 -0.00054 0.02360 D10 3.13430 0.00000 -0.00001 0.00062 0.00061 3.13491 D11 3.11831 0.00006 -0.00031 -0.00492 -0.00523 3.11308 D12 -1.04611 0.00005 -0.00034 -0.00500 -0.00535 -1.05145 D13 1.00517 0.00005 -0.00038 -0.00509 -0.00547 0.99970 D14 -0.02857 0.00006 -0.00041 -0.00614 -0.00654 -0.03511 D15 2.09020 0.00005 -0.00044 -0.00622 -0.00666 2.08354 D16 -2.14171 0.00004 -0.00048 -0.00630 -0.00679 -2.14849 D17 1.76012 0.00026 -0.00225 -0.03020 -0.03245 1.72768 D18 -2.43420 0.00029 -0.00227 -0.03005 -0.03232 -2.46651 D19 -0.39167 0.00032 -0.00213 -0.02950 -0.03163 -0.42330 D20 -1.35072 0.00023 -0.00227 -0.03130 -0.03358 -1.38430 D21 0.73815 0.00026 -0.00229 -0.03115 -0.03344 0.70470 D22 2.78067 0.00029 -0.00216 -0.03060 -0.03276 2.74791 D23 3.12004 0.00035 0.00045 0.01154 0.01199 3.13202 D24 -1.04574 -0.00006 -0.00047 0.00660 0.00613 -1.03962 D25 0.96047 -0.00027 0.00043 0.00589 0.00632 0.96679 D26 1.01776 0.00031 0.00083 0.01154 0.01237 1.03013 D27 3.13517 -0.00010 -0.00009 0.00660 0.00651 -3.14150 D28 -1.14180 -0.00031 0.00081 0.00589 0.00670 -1.13510 D29 -0.99532 0.00034 0.00018 0.01089 0.01107 -0.98425 D30 1.12209 -0.00007 -0.00074 0.00595 0.00521 1.12730 D31 3.12830 -0.00028 0.00017 0.00524 0.00540 3.13370 D32 -1.74518 0.00024 -0.00052 0.00268 0.00216 -1.74302 D33 1.38578 0.00017 -0.00016 0.00482 0.00466 1.39045 D34 2.43216 0.00026 -0.00075 0.00589 0.00513 2.43729 D35 -0.72006 0.00019 -0.00039 0.00803 0.00763 -0.71243 D36 0.38946 0.00035 -0.00065 0.00663 0.00598 0.39545 D37 -2.76276 0.00028 -0.00029 0.00877 0.00849 -2.75427 D38 -0.01558 0.00019 0.00081 0.00856 0.00938 -0.00621 D39 3.12282 0.00009 0.00038 0.00358 0.00396 3.12677 D40 3.13709 0.00026 0.00044 0.00631 0.00676 -3.13933 D41 -0.00769 0.00015 0.00002 0.00133 0.00134 -0.00635 D42 -3.06078 -0.00008 0.00065 0.00709 0.00775 -3.05303 D43 -0.94501 -0.00006 0.00053 0.00704 0.00758 -0.93743 D44 1.11405 -0.00004 0.00018 0.00682 0.00700 1.12105 D45 0.07069 -0.00011 0.00097 0.00921 0.01017 0.08086 D46 2.18646 -0.00009 0.00084 0.00916 0.01000 2.19647 D47 -2.03767 -0.00007 0.00049 0.00894 0.00943 -2.02824 D48 3.12701 -0.00011 0.00098 0.00780 0.00878 3.13579 D49 -0.01171 -0.00004 0.00129 0.01112 0.01242 0.00072 D50 -0.01144 -0.00002 0.00139 0.01270 0.01407 0.00264 D51 3.13303 0.00006 0.00170 0.01602 0.01772 -3.13244 D52 -0.00365 0.00002 0.00192 0.01018 0.01210 0.00845 D53 3.13730 0.00003 0.00169 0.00880 0.01048 -3.13540 D54 3.13511 -0.00005 0.00164 0.00690 0.00855 -3.13953 D55 -0.00712 -0.00004 0.00141 0.00552 0.00693 -0.00019 D56 -3.13436 -0.00041 0.00688 0.12068 0.12454 -3.00982 D57 -0.00807 0.00043 -0.00435 -0.08267 -0.08400 -0.09208 D58 0.00787 -0.00042 0.00710 0.12204 0.12612 0.13399 D59 3.13415 0.00042 -0.00413 -0.08131 -0.08242 3.05173 D60 3.10386 0.00028 -0.00585 -0.09972 -0.10724 2.99662 D61 -1.07136 0.00010 -0.00650 -0.10157 -0.10975 -1.18111 D62 0.98996 0.00052 -0.00644 -0.09879 -0.10690 0.88306 D63 -0.02378 -0.00021 0.00586 0.08570 0.09323 0.06945 D64 2.08419 -0.00040 0.00521 0.08384 0.09072 2.17491 D65 -2.13768 0.00003 0.00527 0.08662 0.09357 -2.04411 Item Value Threshold Converged? Maximum Force 0.021166 0.000450 NO RMS Force 0.003869 0.000300 NO Maximum Displacement 0.646538 0.001800 NO RMS Displacement 0.158091 0.001200 NO Predicted change in Energy=-2.565875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084379 0.019731 -0.010812 2 6 0 0.043624 0.006613 1.498949 3 6 0 1.177328 0.014035 2.217648 4 6 0 1.328872 -0.016402 3.716473 5 6 0 1.641348 -1.445059 4.246987 6 6 0 1.810681 -1.495929 5.750447 7 6 0 3.005308 -1.517293 6.394462 8 6 0 4.308224 -1.502885 5.769678 9 6 0 5.525640 -1.517149 6.382213 10 6 0 5.782799 -1.561095 7.843622 11 6 0 7.243644 -1.385895 8.239817 12 1 0 7.318743 -1.283940 9.323804 13 1 0 7.838296 -2.249200 7.913046 14 1 0 7.675534 -0.500740 7.755434 15 8 0 4.903834 -1.497026 8.695278 16 1 0 6.412848 -1.496651 5.752537 17 1 0 4.342092 -1.471359 4.681432 18 1 0 3.001418 -1.539851 7.478878 19 6 0 0.530752 -1.512239 6.544084 20 1 0 0.714105 -1.459458 7.621187 21 1 0 -0.121987 -0.673085 6.267892 22 1 0 -0.041050 -2.428344 6.337526 23 1 0 0.815555 -2.107826 3.955752 24 1 0 2.531702 -1.820192 3.733283 25 1 0 2.156839 0.642402 4.009797 26 1 0 0.434620 0.373280 4.213982 27 1 0 2.118852 0.016539 1.665603 28 6 0 -1.346554 -0.006106 2.087249 29 1 0 -1.355145 -0.044071 3.179147 30 1 0 -1.908446 0.885903 1.776582 31 1 0 -1.913916 -0.871706 1.718099 32 1 0 1.110059 0.045299 -0.391975 33 1 0 -0.411745 -0.868090 -0.427963 34 1 0 -0.450497 0.891309 -0.414011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510368 0.000000 3 C 2.482057 1.342338 0.000000 4 C 3.929723 2.563163 1.506774 0.000000 5 C 4.764307 3.494537 2.542142 1.555683 0.000000 6 C 6.202374 4.843074 3.893814 2.560897 1.513820 7 C 7.205679 5.921141 4.809599 3.497819 2.545045 8 C 7.319378 6.221297 4.971968 3.911755 3.071508 9 C 8.534641 7.498041 6.212562 5.193388 4.433070 10 C 9.831742 8.697743 7.439286 6.265534 5.486426 11 C 11.013798 9.960857 8.661784 7.571043 6.879819 12 H 11.881526 10.762028 9.481517 8.302251 7.617929 13 H 11.316307 10.343416 9.051424 8.060349 7.244915 14 H 10.872494 9.881654 8.553288 7.538429 7.043603 15 O 10.065968 8.813043 7.624292 6.305640 5.516684 16 H 8.692821 7.805116 6.495250 5.673051 5.003654 17 H 6.509118 5.548822 4.276955 3.482462 2.735590 18 H 8.187605 6.848332 5.781211 4.390217 3.507691 19 C 6.746321 5.291276 4.633100 3.296954 2.552370 20 H 7.799485 6.330933 5.619963 4.207986 3.499316 21 H 6.320182 4.819983 4.308691 3.007650 2.790940 22 H 6.805160 5.417381 4.941968 3.816290 2.857912 23 H 4.560126 3.332059 2.766618 2.166750 1.098185 24 H 4.836627 3.810512 2.737858 2.168119 1.094233 25 H 4.565973 3.342793 2.136839 1.097994 2.163212 26 H 4.254005 2.767441 2.160097 1.095013 2.182576 27 H 2.636183 2.081933 1.091434 2.198004 3.004634 28 C 2.539703 1.509587 2.527329 3.132471 3.957602 29 H 3.500305 2.186821 2.709478 2.737413 3.475920 30 H 2.813607 2.158890 3.236773 3.880407 4.912975 31 H 2.788723 2.156718 3.254209 3.903936 4.400444 32 H 1.094513 2.171261 2.610678 4.114734 4.901368 33 H 1.099263 2.164591 3.209759 4.575092 5.138408 34 H 1.099232 2.164776 3.216373 4.588136 5.617770 6 7 8 9 10 6 C 0.000000 7 C 1.357330 0.000000 8 C 2.497627 1.445044 0.000000 9 C 3.768355 2.520361 1.362903 0.000000 10 C 4.490362 3.133120 2.545389 1.484513 0.000000 11 C 5.977136 4.624510 3.838224 2.533665 1.523723 12 H 6.569062 5.219312 4.662936 3.452907 2.151018 13 H 6.447976 5.118550 4.196715 2.868402 2.168726 14 H 6.277490 4.969571 4.035629 2.746064 2.171307 15 O 4.270788 2.983046 2.985618 2.395270 1.225562 16 H 4.602168 3.467538 2.104703 1.088141 2.184892 17 H 2.747988 2.173378 1.089230 2.072568 3.476081 18 H 2.099347 1.084658 2.151853 2.752251 2.805275 19 C 1.506102 2.479080 3.856045 4.997512 5.410654 20 H 2.168751 2.599579 4.043224 4.968828 5.074590 21 H 2.163337 3.241709 4.534705 5.711497 6.175596 22 H 2.154754 3.180181 4.482756 5.640949 6.077636 23 H 2.141407 3.330323 3.981836 5.331182 6.331506 24 H 2.166556 2.719912 2.720959 4.009031 5.247061 25 H 2.778876 3.327283 3.511111 4.651972 5.718497 26 H 2.783561 3.864866 4.576570 5.847514 6.746785 27 H 4.366747 5.049807 4.893407 6.017043 7.354003 28 C 5.060309 6.306700 6.912101 8.243604 9.294165 29 H 4.329195 5.614462 6.396307 7.731416 8.660770 30 H 5.941097 7.158571 7.765186 9.069296 10.097130 31 H 5.524681 6.817911 7.451759 8.804405 9.860868 32 H 6.371468 7.217298 7.112743 8.235789 9.604170 33 H 6.595915 7.657884 7.816126 9.058272 10.357207 34 H 6.986585 8.006201 8.161838 9.365017 10.632816 11 12 13 14 15 11 C 0.000000 12 H 1.091358 0.000000 13 H 1.098037 1.786589 0.000000 14 H 1.097568 1.788990 1.763078 0.000000 15 O 2.386316 2.504444 3.128693 3.091636 0.000000 16 H 2.624701 3.690507 2.695558 2.568621 3.307090 17 H 4.592213 5.517898 4.824087 4.637179 4.053045 18 H 4.312680 4.701972 4.907857 4.796206 2.258461 19 C 6.924910 7.338650 7.471102 7.316994 4.873572 20 H 6.559191 6.822826 7.173769 7.028417 4.325380 21 H 7.658270 8.066982 8.279902 7.940013 5.641804 22 H 7.600801 8.024591 8.037316 8.079095 5.556817 23 H 7.758526 8.472675 8.062199 8.004974 6.288895 24 H 6.534513 7.379516 6.768634 6.661656 5.509341 25 H 6.919729 7.654719 7.475003 6.767021 5.837540 26 H 8.103385 8.731999 8.681871 8.107812 6.599540 27 H 8.452846 9.347628 8.767905 8.260166 7.711247 28 C 10.655957 11.361688 11.105532 10.666352 9.217171 29 H 10.067276 10.701889 10.573162 10.134304 8.468388 30 H 11.432201 12.116510 11.936668 11.380779 9.997693 31 H 11.254248 11.969072 11.635312 11.337750 9.775160 32 H 10.685365 11.606507 10.931939 10.477782 9.967430 33 H 11.575988 12.451117 11.812835 11.511169 10.577545 34 H 11.801449 12.645863 12.161693 11.606465 10.832920 16 17 18 19 20 16 H 0.000000 17 H 2.331510 0.000000 18 H 3.823607 3.102870 0.000000 19 C 5.935136 4.242341 2.641740 0.000000 20 H 5.997408 4.669539 2.293146 1.093872 0.000000 21 H 6.606657 4.804383 3.460264 1.098421 1.774497 22 H 6.546989 4.782301 3.368785 1.099488 1.776735 23 H 5.910301 3.656250 4.184855 2.671199 3.723720 24 H 4.386953 2.073206 3.785327 3.463991 4.306923 25 H 5.072111 3.113585 4.184504 3.702600 4.420570 26 H 6.450038 4.346209 4.572534 2.998966 3.878928 27 H 6.118102 4.031359 6.082388 5.353392 6.294511 28 C 8.710016 6.421638 7.094145 5.065185 6.081367 29 H 8.311079 6.062385 6.301166 4.127339 5.100671 30 H 9.525162 7.284508 7.906152 5.867696 6.821870 31 H 9.273739 6.948277 7.602204 5.447643 6.488328 32 H 8.261490 6.203688 8.248653 7.132352 8.162834 33 H 9.228690 7.004913 8.638233 7.064890 8.148992 34 H 9.530696 7.383403 8.951199 7.426640 8.452622 21 22 23 24 25 21 H 0.000000 22 H 1.758503 0.000000 23 H 2.878100 2.551343 0.000000 24 H 3.844757 3.710927 1.754247 0.000000 25 H 3.467354 4.436048 3.060346 2.506263 0.000000 26 H 2.371336 3.547506 2.523427 3.072481 1.755037 27 H 5.165075 5.698201 3.384715 2.796306 2.426601 28 C 4.407063 5.063244 3.547288 4.587069 4.048520 29 H 3.384772 4.169768 3.094211 4.309205 3.673588 30 H 5.078754 5.939159 4.596888 5.555767 4.644683 31 H 4.893983 5.222055 3.739665 4.972335 4.910748 32 H 6.810862 7.261553 4.860598 4.745407 4.563757 33 H 6.704957 6.952959 4.718068 5.185204 5.345364 34 H 6.870449 7.534653 5.449085 5.783234 5.141034 26 27 28 29 30 26 H 0.000000 27 H 3.075409 0.000000 28 C 2.799912 3.491037 0.000000 29 H 2.109105 3.789874 1.092591 0.000000 30 H 3.419600 4.121558 1.099053 1.771491 0.000000 31 H 3.646237 4.129765 1.098834 1.769708 1.758591 32 H 4.666758 2.291751 3.490579 4.340291 3.810594 33 H 4.879035 3.401398 2.818364 3.818409 3.190082 34 H 4.740265 3.419294 2.804384 3.821532 2.631415 31 32 33 34 31 H 0.000000 32 H 3.799702 0.000000 33 H 2.619563 1.775236 0.000000 34 H 3.129810 1.775261 1.759882 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.322932 -1.607775 0.217646 2 6 0 -4.268117 -0.586902 -0.137874 3 6 0 -2.985617 -0.949905 -0.296916 4 6 0 -1.805248 -0.074251 -0.629070 5 6 0 -0.977347 0.300497 0.633582 6 6 0 0.221791 1.169799 0.320478 7 6 0 1.496959 0.718341 0.208762 8 6 0 1.931822 -0.649855 0.373333 9 6 0 3.198756 -1.139932 0.262858 10 6 0 4.426270 -0.363884 -0.044941 11 6 0 5.672296 -1.208378 -0.281547 12 1 0 6.482055 -0.572036 -0.642684 13 1 0 5.984811 -1.703740 0.647236 14 1 0 5.472477 -2.001694 -1.013241 15 8 0 4.428511 0.827534 -0.332202 16 1 0 3.346965 -2.207248 0.414259 17 1 0 1.170902 -1.392972 0.608283 18 1 0 2.274001 1.435330 -0.033342 19 6 0 -0.076332 2.632028 0.117127 20 1 0 0.810105 3.193230 -0.192449 21 1 0 -0.855729 2.779551 -0.642681 22 1 0 -0.460758 3.081189 1.044135 23 1 0 -1.636637 0.835140 1.330364 24 1 0 -0.678607 -0.622085 1.140478 25 1 0 -1.142333 -0.608411 -1.322473 26 1 0 -2.120627 0.837974 -1.146212 27 1 0 -2.742020 -2.003028 -0.145854 28 6 0 -4.788590 0.821162 -0.296978 29 1 0 -4.006838 1.549270 -0.526059 30 1 0 -5.539735 0.869920 -1.097804 31 1 0 -5.294696 1.151521 0.620712 32 1 0 -4.903756 -2.614930 0.306469 33 1 0 -5.811359 -1.357151 1.170014 34 1 0 -6.118573 -1.635770 -0.540300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6244991 0.2046339 0.1862209 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 815.2495916504 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.53D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999937 -0.011004 -0.000706 0.002207 Ang= -1.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.614441763 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0100 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 -0.000037842 -0.000059758 -0.000008812 2 6 0.000107453 0.000610442 -0.000053958 3 6 0.000057237 0.000033664 -0.000104301 4 6 0.000130923 -0.000083307 -0.000291151 5 6 0.000074839 0.000233920 0.001208823 6 6 0.001706876 -0.000269059 -0.002119390 7 6 -0.001452669 0.000023361 0.001777717 8 6 0.005179703 -0.000503373 -0.000281931 9 6 -0.004826484 -0.008974431 0.002303433 10 6 0.000797703 0.029245825 -0.005049460 11 6 0.002128383 -0.009466755 0.000737341 12 1 0.000078779 -0.000244791 0.000177378 13 1 0.001434878 0.000315727 0.000348320 14 1 -0.001656697 -0.000124730 -0.000111407 15 8 -0.002172993 -0.010162281 0.001893348 16 1 -0.000313511 -0.000616814 -0.000275783 17 1 -0.001583365 0.000959917 -0.000210063 18 1 0.001142705 -0.000194230 0.000074663 19 6 -0.000491211 0.000116859 0.000436490 20 1 0.000208556 -0.000133897 -0.000227226 21 1 -0.000119750 0.000026999 0.000090422 22 1 -0.000087438 0.000010618 -0.000068447 23 1 0.000016154 0.000107399 -0.000201015 24 1 0.000102701 -0.000303689 -0.000228978 25 1 -0.000399373 0.000229049 0.000165484 26 1 -0.000110894 -0.000279320 0.000080465 27 1 -0.000050108 -0.000493275 -0.000141515 28 6 0.000030207 -0.000018910 0.000027236 29 1 0.000059994 0.000045806 0.000058714 30 1 -0.000018579 -0.000028690 -0.000051468 31 1 0.000044822 -0.000031132 0.000075400 32 1 0.000007420 -0.000007580 -0.000013104 33 1 -0.000025348 0.000027605 -0.000030192 34 1 0.000036929 0.000008830 0.000012966 ------------------------------------------------------------------- Cartesian Forces: Max 0.029245825 RMS 0.003501780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004645137 RMS 0.001290594 Search for a local minimum. Step number 3 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.62D-03 DEPred=-2.57D-04 R= 6.30D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1195D+00 Trust test= 6.30D+00 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00494 0.00576 0.00630 0.00637 Eigenvalues --- 0.00660 0.00697 0.01010 0.01202 0.01257 Eigenvalues --- 0.01506 0.01571 0.01887 0.02100 0.02112 Eigenvalues --- 0.02393 0.02691 0.02846 0.02872 0.03964 Eigenvalues --- 0.04054 0.05396 0.05430 0.06831 0.06981 Eigenvalues --- 0.07000 0.07177 0.07194 0.07249 0.07251 Eigenvalues --- 0.07258 0.09266 0.09353 0.12809 0.12883 Eigenvalues --- 0.15745 0.15990 0.15996 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 --- 0.16116 0.21267 0.21923 0.21939 0.21994 Eigenvalues --- 0.22001 0.22419 0.24903 0.24965 0.24999 Eigenvalues --- 0.25000 0.25009 0.25756 0.27162 0.30261 Eigenvalues --- 0.30916 0.31325 0.31381 0.31681 0.31839 Eigenvalues --- 0.33745 0.33758 0.33759 0.33776 0.33808 Eigenvalues --- 0.33877 0.33884 0.33915 0.33918 0.33954 Eigenvalues --- 0.34201 0.34281 0.34305 0.34373 0.34504 Eigenvalues --- 0.34512 0.34633 0.34680 0.34894 0.35001 Eigenvalues --- 0.35143 0.39163 0.54092 0.55704 0.56670 Eigenvalues --- 0.93114 RFO step: Lambda=-4.29302241D-03 EMin= 2.29912232D-03 Quartic linear search produced a step of -0.33526. Iteration 1 RMS(Cart)= 0.06290648 RMS(Int)= 0.00324640 Iteration 2 RMS(Cart)= 0.00517578 RMS(Int)= 0.00134851 Iteration 3 RMS(Cart)= 0.00001854 RMS(Int)= 0.00134844 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00134844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85418 0.00004 0.00003 0.00006 0.00008 2.85426 R2 2.06833 0.00001 -0.00000 0.00007 0.00007 2.06840 R3 2.07731 0.00000 0.00003 -0.00013 -0.00010 2.07720 R4 2.07725 -0.00002 0.00002 -0.00016 -0.00013 2.07711 R5 2.53665 -0.00018 0.00002 -0.00027 -0.00025 2.53640 R6 2.85271 -0.00006 0.00001 -0.00021 -0.00020 2.85251 R7 2.84739 0.00021 0.00009 0.00004 0.00013 2.84752 R8 2.06251 0.00003 -0.00002 0.00030 0.00028 2.06279 R9 2.93981 0.00009 0.00002 -0.00003 -0.00001 2.93980 R10 2.07491 -0.00012 -0.00002 -0.00003 -0.00005 2.07486 R11 2.06927 0.00003 0.00003 -0.00033 -0.00029 2.06898 R12 2.86071 -0.00051 0.00036 -0.00242 -0.00206 2.85864 R13 2.07527 -0.00002 0.00011 -0.00045 -0.00034 2.07493 R14 2.06780 0.00030 0.00022 -0.00003 0.00019 2.06799 R15 2.56498 -0.00044 -0.00012 0.00166 0.00154 2.56652 R16 2.84612 0.00054 -0.00021 0.00228 0.00207 2.84819 R17 2.73074 -0.00063 0.00163 -0.00555 -0.00391 2.72683 R18 2.04971 0.00007 -0.00304 0.00590 0.00286 2.05256 R19 2.57551 -0.00404 0.00487 -0.01599 -0.01112 2.56439 R20 2.05835 0.00019 0.00015 0.00040 0.00056 2.05890 R21 2.80532 -0.00215 0.00646 -0.02293 -0.01647 2.78885 R22 2.05629 -0.00011 -0.00044 0.00065 0.00021 2.05650 R23 2.87942 0.00111 -0.00156 0.00951 0.00794 2.88736 R24 2.31598 0.00234 0.00013 0.00081 0.00094 2.31691 R25 2.06237 0.00016 0.00021 -0.00065 -0.00044 2.06193 R26 2.07499 0.00043 -0.00008 0.00102 0.00093 2.07592 R27 2.07410 -0.00070 -0.00014 -0.00057 -0.00071 2.07340 R28 2.06712 -0.00020 0.00002 -0.00088 -0.00086 2.06625 R29 2.07572 0.00007 0.00006 0.00005 0.00011 2.07583 R30 2.07773 0.00005 0.00007 -0.00012 -0.00005 2.07768 R31 2.06470 0.00006 -0.00000 0.00003 0.00003 2.06473 R32 2.07691 0.00000 0.00003 -0.00019 -0.00015 2.07676 R33 2.07650 -0.00002 0.00001 -0.00011 -0.00009 2.07640 A1 1.95368 0.00001 -0.00004 0.00026 0.00022 1.95390 A2 1.93921 0.00005 0.00009 -0.00001 0.00008 1.93929 A3 1.93950 -0.00003 0.00003 -0.00028 -0.00025 1.93926 A4 1.88562 -0.00001 -0.00001 0.00009 0.00008 1.88571 A5 1.88570 -0.00001 -0.00004 -0.00010 -0.00014 1.88556 A6 1.85624 -0.00001 -0.00004 0.00003 -0.00000 1.85623 A7 2.10872 0.00022 0.00005 0.00028 0.00033 2.10906 A8 1.99816 0.00017 -0.00002 0.00027 0.00026 1.99842 A9 2.17628 -0.00039 -0.00003 -0.00056 -0.00059 2.17569 A10 2.23625 -0.00032 0.00004 -0.00029 -0.00025 2.23600 A11 2.04629 0.00002 -0.00008 -0.00033 -0.00041 2.04588 A12 2.00030 0.00030 0.00003 0.00064 0.00067 2.00097 A13 1.95840 0.00030 0.00032 0.00028 0.00060 1.95900 A14 1.90652 -0.00002 0.00007 0.00051 0.00059 1.90711 A15 1.94187 -0.00004 0.00007 0.00009 0.00016 1.94204 A16 1.88436 -0.00010 -0.00023 0.00026 0.00002 1.88438 A17 1.91337 -0.00012 -0.00001 -0.00071 -0.00072 1.91265 A18 1.85555 -0.00003 -0.00026 -0.00046 -0.00071 1.85484 A19 1.97361 0.00006 0.00028 -0.00032 -0.00005 1.97357 A20 1.88889 -0.00012 -0.00020 -0.00055 -0.00075 1.88814 A21 1.89460 0.00000 -0.00030 0.00085 0.00055 1.89515 A22 1.90415 0.00016 0.00153 -0.00383 -0.00230 1.90185 A23 1.94305 -0.00004 -0.00145 0.00627 0.00482 1.94786 A24 1.85506 -0.00008 0.00017 -0.00275 -0.00258 1.85248 A25 2.17755 -0.00010 -0.00168 0.00959 0.00792 2.18547 A26 2.01379 0.00028 0.00054 -0.00260 -0.00206 2.01173 A27 2.09182 -0.00018 0.00112 -0.00700 -0.00588 2.08594 A28 2.19971 -0.00223 -0.00504 0.00220 -0.00283 2.19687 A29 2.06183 0.00229 0.00028 0.00948 0.00976 2.07159 A30 2.02162 -0.00005 0.00476 -0.01171 -0.00695 2.01467 A31 2.22809 -0.00116 0.02462 -0.05020 -0.02559 2.20250 A32 2.04913 -0.00105 -0.01351 0.01769 0.00417 2.05330 A33 2.00596 0.00221 -0.01110 0.03246 0.02135 2.02731 A34 2.21116 0.00101 0.02907 -0.04096 -0.01189 2.19927 A35 2.05786 -0.00091 -0.01433 0.01775 0.00342 2.06129 A36 2.01416 -0.00010 -0.01474 0.02321 0.00847 2.02263 A37 2.00275 0.00244 -0.00277 0.02320 0.01180 2.01455 A38 2.16314 -0.00126 0.01773 -0.02363 -0.01437 2.14878 A39 2.09543 0.00056 -0.00767 0.03998 0.02352 2.11895 A40 1.91238 0.00005 0.00158 -0.00662 -0.00505 1.90733 A41 1.92989 0.00265 -0.00069 0.01372 0.01304 1.94294 A42 1.93396 -0.00268 -0.00149 -0.00413 -0.00564 1.92833 A43 1.90897 -0.00077 0.00020 -0.00149 -0.00129 1.90769 A44 1.91338 0.00067 0.00003 -0.00037 -0.00038 1.91301 A45 1.86464 0.00008 0.00033 -0.00095 -0.00061 1.86403 A46 1.95617 -0.00040 -0.00047 -0.00141 -0.00188 1.95429 A47 1.94361 0.00028 0.00028 0.00123 0.00151 1.94513 A48 1.93049 0.00005 0.00014 -0.00036 -0.00023 1.93027 A49 1.88634 0.00009 0.00015 0.00027 0.00042 1.88677 A50 1.88848 0.00010 -0.00002 0.00042 0.00040 1.88888 A51 1.85486 -0.00010 -0.00006 -0.00010 -0.00015 1.85470 A52 1.97904 -0.00009 -0.00006 -0.00008 -0.00014 1.97889 A53 1.93244 0.00002 0.00005 -0.00011 -0.00006 1.93239 A54 1.92965 0.00001 0.00001 -0.00007 -0.00006 1.92959 A55 1.88249 0.00004 0.00003 0.00003 0.00006 1.88255 A56 1.88000 0.00002 -0.00003 0.00006 0.00002 1.88002 A57 1.85502 0.00001 0.00000 0.00020 0.00021 1.85522 D1 -0.01007 -0.00000 0.00063 -0.00020 0.00043 -0.00964 D2 3.12521 0.00002 0.00105 -0.00055 0.00050 3.12571 D3 2.09978 0.00003 0.00065 0.00010 0.00075 2.10052 D4 -1.04814 0.00005 0.00107 -0.00026 0.00081 -1.04732 D5 -2.12022 0.00003 0.00068 -0.00005 0.00063 -2.11958 D6 1.01506 0.00005 0.00110 -0.00040 0.00070 1.01576 D7 -3.12498 0.00007 0.00065 -0.00062 0.00003 -3.12495 D8 -0.01368 0.00005 0.00026 0.00040 0.00066 -0.01302 D9 0.02360 0.00005 0.00018 -0.00023 -0.00005 0.02355 D10 3.13491 0.00003 -0.00020 0.00079 0.00058 3.13549 D11 3.11308 0.00004 0.00175 0.00012 0.00187 3.11495 D12 -1.05145 0.00004 0.00179 0.00001 0.00181 -1.04965 D13 0.99970 0.00008 0.00184 0.00016 0.00199 1.00169 D14 -0.03511 0.00006 0.00219 -0.00025 0.00195 -0.03317 D15 2.08354 0.00006 0.00223 -0.00035 0.00188 2.08542 D16 -2.14849 0.00010 0.00228 -0.00021 0.00207 -2.14643 D17 1.72768 0.00031 0.01088 -0.00228 0.00860 1.73627 D18 -2.46651 0.00036 0.01083 -0.00144 0.00940 -2.45711 D19 -0.42330 0.00028 0.01060 -0.00163 0.00898 -0.41432 D20 -1.38430 0.00033 0.01126 -0.00326 0.00799 -1.37631 D21 0.70470 0.00038 0.01121 -0.00242 0.00879 0.71349 D22 2.74791 0.00030 0.01098 -0.00261 0.00837 2.75628 D23 3.13202 -0.00008 -0.00402 0.00937 0.00535 3.13737 D24 -1.03962 0.00008 -0.00205 0.00395 0.00190 -1.03772 D25 0.96679 -0.00008 -0.00212 0.00088 -0.00124 0.96555 D26 1.03013 -0.00017 -0.00415 0.00839 0.00424 1.03437 D27 -3.14150 -0.00001 -0.00218 0.00297 0.00079 -3.14072 D28 -1.13510 -0.00017 -0.00225 -0.00010 -0.00235 -1.13745 D29 -0.98425 -0.00002 -0.00371 0.00916 0.00545 -0.97879 D30 1.12730 0.00015 -0.00175 0.00375 0.00200 1.12930 D31 3.13370 -0.00001 -0.00181 0.00067 -0.00114 3.13257 D32 -1.74302 0.00013 -0.00072 0.01794 0.01721 -1.72581 D33 1.39045 0.00008 -0.00156 0.01672 0.01515 1.40560 D34 2.43729 0.00013 -0.00172 0.02151 0.01980 2.45709 D35 -0.71243 0.00007 -0.00256 0.02030 0.01774 -0.69470 D36 0.39545 0.00015 -0.00201 0.02355 0.02155 0.41699 D37 -2.75427 0.00010 -0.00285 0.02233 0.01949 -2.73479 D38 -0.00621 -0.00006 -0.00314 0.00750 0.00436 -0.00184 D39 3.12677 -0.00002 -0.00133 0.00285 0.00152 3.12829 D40 -3.13933 -0.00001 -0.00227 0.00875 0.00648 -3.13285 D41 -0.00635 0.00003 -0.00045 0.00409 0.00364 -0.00271 D42 -3.05303 -0.00010 -0.00260 0.00095 -0.00165 -3.05468 D43 -0.93743 -0.00007 -0.00254 0.00120 -0.00135 -0.93878 D44 1.12105 0.00001 -0.00235 0.00163 -0.00073 1.12032 D45 0.08086 -0.00016 -0.00341 -0.00011 -0.00352 0.07734 D46 2.19647 -0.00013 -0.00335 0.00013 -0.00322 2.19325 D47 -2.02824 -0.00004 -0.00316 0.00056 -0.00260 -2.03083 D48 3.13579 -0.00025 -0.00294 -0.00110 -0.00403 3.13176 D49 0.00072 0.00001 -0.00417 0.00782 0.00365 0.00436 D50 0.00264 -0.00030 -0.00472 0.00337 -0.00134 0.00130 D51 -3.13244 -0.00004 -0.00594 0.01230 0.00634 -3.12610 D52 0.00845 -0.00072 -0.00406 -0.00301 -0.00705 0.00140 D53 -3.13540 -0.00056 -0.00351 -0.00059 -0.00408 -3.13948 D54 -3.13953 -0.00098 -0.00287 -0.01179 -0.01467 3.12898 D55 -0.00019 -0.00083 -0.00232 -0.00936 -0.01171 -0.01190 D56 -3.00982 -0.00441 -0.04175 -0.08664 -0.12539 -3.13520 D57 -0.09208 0.00445 0.02816 0.11862 0.14378 0.05170 D58 0.13399 -0.00456 -0.04228 -0.08901 -0.12829 0.00570 D59 3.05173 0.00430 0.02763 0.11625 0.14088 -3.09058 D60 2.99662 0.00379 0.03595 0.09801 0.13590 3.13252 D61 -1.18111 0.00455 0.03679 0.10059 0.13931 -1.04180 D62 0.88306 0.00465 0.03584 0.10550 0.14324 1.02630 D63 0.06945 -0.00443 -0.03126 -0.08983 -0.12299 -0.05354 D64 2.17491 -0.00367 -0.03042 -0.08725 -0.11958 2.05533 D65 -2.04411 -0.00358 -0.03137 -0.08234 -0.11565 -2.15976 Item Value Threshold Converged? Maximum Force 0.004645 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.303175 0.001800 NO RMS Displacement 0.062223 0.001200 NO Predicted change in Energy=-3.699550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040368 -0.005352 -0.013946 2 6 0 0.024643 -0.003728 1.496382 3 6 0 1.169837 -0.003146 2.196416 4 6 0 1.345120 -0.021290 3.692919 5 6 0 1.661301 -1.446089 4.231537 6 6 0 1.846785 -1.484984 5.732347 7 6 0 3.043866 -1.484093 6.373871 8 6 0 4.341179 -1.448352 5.743097 9 6 0 5.540669 -1.436471 6.377586 10 6 0 5.749803 -1.459538 7.838309 11 6 0 7.208305 -1.430368 8.292714 12 1 0 7.246256 -1.441318 9.383125 13 1 0 7.765943 -2.292109 7.901288 14 1 0 7.709964 -0.530279 7.915868 15 8 0 4.830791 -1.545809 8.645272 16 1 0 6.442292 -1.406648 5.768916 17 1 0 4.373294 -1.415116 4.654552 18 1 0 3.053550 -1.501509 7.459858 19 6 0 0.572927 -1.513472 6.537405 20 1 0 0.766546 -1.452931 7.611836 21 1 0 -0.093943 -0.684662 6.263508 22 1 0 0.011695 -2.438215 6.340723 23 1 0 0.829526 -2.108383 3.957443 24 1 0 2.541486 -1.829972 3.706678 25 1 0 2.179194 0.637615 3.968057 26 1 0 0.460247 0.375274 4.201301 27 1 0 2.102075 -0.016528 1.628699 28 6 0 -1.355331 0.005718 2.108034 29 1 0 -1.345688 -0.019959 3.200296 30 1 0 -1.912420 0.900437 1.796794 31 1 0 -1.938256 -0.857578 1.758395 32 1 0 1.059734 0.003851 -0.412508 33 1 0 -0.473751 -0.890588 -0.414319 34 1 0 -0.490249 0.869113 -0.416328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510411 0.000000 3 C 2.482218 1.342206 0.000000 4 C 3.929820 2.562956 1.506843 0.000000 5 C 4.767313 3.498589 2.542703 1.555677 0.000000 6 C 6.202607 4.843317 3.893187 2.559947 1.512728 7 C 7.211927 5.924280 4.812101 3.494715 2.550005 8 C 7.329581 6.225272 4.972421 3.900782 3.076778 9 C 8.552958 7.503695 6.216170 5.178108 4.433408 10 C 9.816833 8.666999 7.411351 6.217238 5.452049 11 C 11.063932 9.991518 8.698558 7.584230 6.874784 12 H 11.928611 10.789767 9.520504 8.319755 7.598066 13 H 11.294454 10.304718 9.016292 8.005869 7.172828 14 H 11.044464 10.027522 8.704209 7.655298 7.141380 15 O 10.015150 8.751212 7.574308 6.244987 5.434765 16 H 8.740123 7.836386 6.521607 5.675397 5.022246 17 H 6.523538 5.556691 4.277643 3.469484 2.744960 18 H 8.196066 6.854245 5.787684 4.393132 3.516175 19 C 6.743756 5.290733 4.634822 3.303633 2.550711 20 H 7.795856 6.328458 5.620613 4.212155 3.496721 21 H 6.315531 4.816972 4.313100 3.019750 2.790979 22 H 6.804518 5.421672 4.944303 3.824973 2.855553 23 H 4.562613 3.336799 2.765691 2.166049 1.098003 24 H 4.840234 3.815111 2.738540 2.168596 1.094335 25 H 4.565560 3.341046 2.137309 1.097969 2.163205 26 H 4.253173 2.765859 2.160158 1.094859 2.181928 27 H 2.636104 2.081681 1.091582 2.198638 3.002114 28 C 2.539861 1.509481 2.526730 3.131299 3.964478 29 H 3.500388 2.186639 2.708491 2.735531 3.484149 30 H 2.812937 2.158697 3.236737 3.880263 4.919923 31 H 2.789702 2.156544 3.253023 3.901579 4.406766 32 H 1.094552 2.171482 2.611256 4.115411 4.902179 33 H 1.099209 2.164647 3.210121 4.575301 5.143055 34 H 1.099161 2.164584 3.216077 4.587735 5.620674 6 7 8 9 10 6 C 0.000000 7 C 1.358145 0.000000 8 C 2.494685 1.442974 0.000000 9 C 3.750128 2.497259 1.357017 0.000000 10 C 4.435005 3.076894 2.524730 1.475798 0.000000 11 C 5.941747 4.585563 3.836832 2.539441 1.527927 12 H 6.518004 5.168899 4.657180 3.455766 2.150851 13 H 6.355484 5.028309 4.135060 2.829422 2.182191 14 H 6.328987 5.005994 4.112481 2.809508 2.170660 15 O 4.170507 2.890705 2.944799 2.378714 1.226057 16 H 4.596319 3.452718 2.101686 1.088252 2.182825 17 H 2.747684 2.174441 1.089526 2.081362 3.468870 18 H 2.107332 1.086170 2.146645 2.713172 2.723007 19 C 1.507199 2.476520 3.851609 4.970909 5.338100 20 H 2.168046 2.592241 4.033634 4.931115 4.988405 21 H 2.165427 3.239926 4.530382 5.685691 6.101623 22 H 2.155535 3.178917 4.481229 5.619110 6.010529 23 H 2.138628 3.336491 3.994485 5.338860 6.300100 24 H 2.169092 2.736045 2.744363 4.035305 5.244130 25 H 2.780042 3.322235 3.489441 4.626789 5.667993 26 H 2.779775 3.853881 4.556795 5.816298 6.676359 27 H 4.365943 5.055430 4.898160 6.032586 7.344893 28 C 5.060770 6.306334 6.912180 8.237949 9.244781 29 H 4.330065 5.611012 6.391134 7.715153 8.598230 30 H 5.942258 7.155445 7.758712 9.055017 10.038877 31 H 5.523809 6.820314 7.460440 8.809447 9.820080 32 H 6.371446 7.225351 7.125184 8.261881 9.602825 33 H 6.596946 7.668469 7.836353 9.088521 10.351918 34 H 6.986394 8.008393 8.164059 9.372564 10.606597 11 12 13 14 15 11 C 0.000000 12 H 1.091126 0.000000 13 H 1.098532 1.785990 0.000000 14 H 1.097194 1.788257 1.762779 0.000000 15 O 2.406282 2.527808 3.118588 3.138943 0.000000 16 H 2.637593 3.702711 2.661410 2.642805 3.299959 17 H 4.612347 5.532992 4.777078 4.748945 4.018984 18 H 4.238006 4.613173 4.798599 4.778433 2.136763 19 C 6.864128 7.255112 7.362468 7.335129 4.751164 20 H 6.477681 6.717458 7.055463 7.011046 4.194605 21 H 7.615549 8.011434 8.188041 7.978414 5.537815 22 H 7.524441 7.911314 7.911072 8.086077 5.415813 23 H 7.742293 8.429557 7.981325 8.093205 6.188890 24 H 6.555197 7.382951 6.715897 6.791144 5.450815 25 H 6.947745 7.701950 7.434066 6.894824 5.802986 26 H 8.095449 8.729332 8.612667 8.196123 6.522354 27 H 8.513614 9.414018 8.752315 8.440429 7.682245 28 C 10.660604 11.358176 11.047146 10.779508 9.132954 29 H 10.054490 10.680316 10.501610 10.222616 8.374060 30 H 11.437537 12.120956 11.879726 11.492618 9.917494 31 H 11.255442 11.951256 11.574302 11.450316 9.681051 32 H 10.753734 11.675444 10.925377 10.671115 9.933061 33 H 11.624017 12.485661 11.790086 11.683109 10.518731 34 H 11.849167 12.697279 12.138400 11.774008 10.782297 16 17 18 19 20 16 H 0.000000 17 H 2.350028 0.000000 18 H 3.788385 3.101440 0.000000 19 C 5.920425 4.242358 2.646612 0.000000 20 H 5.967628 4.664289 2.292563 1.093414 0.000000 21 H 6.594563 4.804010 3.464853 1.098482 1.774449 22 H 6.537864 4.786799 3.373835 1.099461 1.776602 23 H 5.939445 3.677618 4.193029 2.660069 3.713243 24 H 4.432642 2.103827 3.802166 3.462430 4.306139 25 H 5.059259 3.082053 4.187245 3.716022 4.432051 26 H 6.435645 4.326993 4.567902 3.006234 3.881739 27 H 6.157216 4.033642 6.092035 5.354860 6.296413 28 C 8.729247 6.428115 7.095914 5.064134 6.076336 29 H 8.317052 6.063669 6.300171 4.128918 5.096727 30 H 9.534233 7.282771 7.905726 5.871738 6.821284 31 H 9.306951 6.966651 7.605225 5.438306 6.475582 32 H 8.316937 6.218379 8.259271 7.130256 8.160776 33 H 9.291414 7.032953 8.649726 7.057620 8.140869 34 H 9.565378 7.388205 8.956153 7.427076 8.451203 21 22 23 24 25 21 H 0.000000 22 H 1.758429 0.000000 23 H 2.863165 2.541193 0.000000 24 H 3.846376 3.702432 1.752486 0.000000 25 H 3.490653 4.448407 3.059775 2.507700 0.000000 26 H 2.383965 3.562870 2.522773 3.072347 1.754425 27 H 5.172074 5.695386 3.379095 2.792786 2.430318 28 C 4.397236 5.075158 3.558558 4.594628 4.043742 29 H 3.375198 4.189598 3.109074 4.317719 3.666968 30 H 5.076508 5.957861 4.608651 5.562379 4.639479 31 H 4.871081 5.224792 3.749792 4.980908 4.906282 32 H 6.809861 7.257286 4.859115 4.746176 4.565545 33 H 6.691789 6.947043 4.721638 5.191986 5.345910 34 H 6.869605 7.539768 5.453179 5.785815 5.138322 26 27 28 29 30 26 H 0.000000 27 H 3.076912 0.000000 28 C 2.795472 3.490546 0.000000 29 H 2.102290 3.789063 1.092607 0.000000 30 H 3.418625 4.121316 1.098972 1.771477 0.000000 31 H 3.638753 4.128978 1.098785 1.769694 1.758624 32 H 4.667395 2.292034 3.490798 4.340389 3.810325 33 H 4.876342 3.401880 2.818300 3.818863 3.188504 34 H 4.740234 3.418573 2.804678 3.821281 2.630866 31 32 33 34 31 H 0.000000 32 H 3.800372 0.000000 33 H 2.620411 1.775275 0.000000 34 H 3.131710 1.775146 1.759779 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.346056 -1.562392 0.234117 2 6 0 -4.274279 -0.563171 -0.132207 3 6 0 -2.996448 -0.947133 -0.277943 4 6 0 -1.801897 -0.093830 -0.617791 5 6 0 -0.968127 0.280242 0.641188 6 6 0 0.239823 1.132566 0.320645 7 6 0 1.510824 0.672137 0.189803 8 6 0 1.931978 -0.700433 0.334214 9 6 0 3.197767 -1.169195 0.194456 10 6 0 4.390416 -0.363301 -0.131281 11 6 0 5.699810 -1.143331 -0.238993 12 1 0 6.508999 -0.456003 -0.490683 13 1 0 5.938272 -1.655550 0.703101 14 1 0 5.622203 -1.919138 -1.010962 15 8 0 4.360217 0.855464 -0.261336 16 1 0 3.367577 -2.235400 0.331073 17 1 0 1.167959 -1.442018 0.565284 18 1 0 2.298744 1.378503 -0.055133 19 6 0 -0.041685 2.600608 0.127631 20 1 0 0.849835 3.150307 -0.186340 21 1 0 -0.825727 2.763782 -0.624243 22 1 0 -0.411555 3.049438 1.060671 23 1 0 -1.619826 0.830483 1.332661 24 1 0 -0.685000 -0.641585 1.158530 25 1 0 -1.147337 -0.644472 -1.306180 26 1 0 -2.102091 0.818404 -1.143557 27 1 0 -2.769455 -2.001346 -0.108653 28 6 0 -4.772562 0.849590 -0.317559 29 1 0 -3.978817 1.561564 -0.555994 30 1 0 -5.519770 0.895886 -1.122094 31 1 0 -5.276847 1.203352 0.592319 32 1 0 -4.942455 -2.574027 0.342484 33 1 0 -5.836488 -1.288479 1.178949 34 1 0 -6.137344 -1.591559 -0.528228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6665991 0.2051796 0.1869922 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 816.9394385096 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.47D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002839 0.000017 0.000658 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.616313472 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0099 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 -0.000009888 -0.000020598 0.000042817 2 6 0.000032821 0.000586800 -0.000083710 3 6 0.000239633 0.000055816 -0.000026032 4 6 0.000253580 -0.000033236 -0.000379349 5 6 0.000082918 0.000119468 0.000659813 6 6 0.001314822 -0.000106647 0.000119307 7 6 -0.004713902 0.000897553 0.000028675 8 6 -0.000353051 0.000222725 -0.001412362 9 6 0.002356499 0.001670165 -0.000781097 10 6 0.002305906 -0.006723901 -0.003576393 11 6 -0.002340025 0.001854891 0.001471749 12 1 0.000563280 0.000137455 0.000540659 13 1 -0.001803547 0.000135447 -0.000363873 14 1 0.000178974 0.000236567 0.000229840 15 8 0.003440559 0.002350194 0.005891264 16 1 0.000011057 0.000469414 -0.000083195 17 1 -0.000686374 -0.000660416 0.000021190 18 1 -0.000324488 -0.000315185 -0.002225067 19 6 -0.000352879 -0.000175359 -0.000052889 20 1 0.000135422 -0.000112556 0.000013120 21 1 -0.000061894 0.000078364 -0.000013490 22 1 -0.000174528 -0.000011528 -0.000037510 23 1 -0.000102472 0.000084671 -0.000302262 24 1 0.000642828 -0.000172530 0.000098599 25 1 -0.000313656 0.000248323 0.000123380 26 1 -0.000180285 -0.000255118 0.000126362 27 1 -0.000076681 -0.000515394 -0.000017242 28 6 -0.000005404 -0.000056837 0.000018367 29 1 0.000030226 0.000037819 0.000006948 30 1 -0.000059271 0.000003623 -0.000062443 31 1 0.000001321 -0.000046003 0.000061113 32 1 -0.000006722 -0.000022309 0.000016051 33 1 -0.000032101 -0.000003120 -0.000034486 34 1 0.000007322 0.000041440 -0.000017854 ------------------------------------------------------------------- Cartesian Forces: Max 0.006723901 RMS 0.001310948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009846214 RMS 0.001822851 Search for a local minimum. Step number 4 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.87D-03 DEPred=-3.70D-03 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 8.4853D-01 1.2743D+00 Trust test= 5.06D-01 RLast= 4.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00493 0.00575 0.00630 0.00635 Eigenvalues --- 0.00649 0.00697 0.00998 0.01203 0.01257 Eigenvalues --- 0.01503 0.01570 0.01886 0.02103 0.02121 Eigenvalues --- 0.02638 0.02689 0.02851 0.03560 0.03955 Eigenvalues --- 0.04050 0.05396 0.05428 0.06833 0.06979 Eigenvalues --- 0.07008 0.07168 0.07178 0.07247 0.07258 Eigenvalues --- 0.07277 0.09271 0.09356 0.12813 0.12883 Eigenvalues --- 0.15119 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16032 Eigenvalues --- 0.16268 0.20770 0.21877 0.21922 0.21934 Eigenvalues --- 0.22003 0.22883 0.24883 0.24998 0.24999 Eigenvalues --- 0.25000 0.25018 0.27160 0.29300 0.30859 Eigenvalues --- 0.31325 0.31358 0.31383 0.31684 0.31813 Eigenvalues --- 0.33745 0.33758 0.33759 0.33776 0.33808 Eigenvalues --- 0.33877 0.33882 0.33917 0.33924 0.33963 Eigenvalues --- 0.34199 0.34227 0.34305 0.34316 0.34414 Eigenvalues --- 0.34504 0.34625 0.34680 0.34906 0.35009 Eigenvalues --- 0.36890 0.39866 0.53704 0.56365 0.56670 Eigenvalues --- 0.93061 RFO step: Lambda=-1.03700314D-03 EMin= 2.29824880D-03 Quartic linear search produced a step of -0.27073. Iteration 1 RMS(Cart)= 0.07772030 RMS(Int)= 0.00123806 Iteration 2 RMS(Cart)= 0.00275071 RMS(Int)= 0.00038685 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00038685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85426 -0.00001 -0.00002 0.00001 -0.00001 2.85425 R2 2.06840 -0.00001 -0.00002 0.00000 -0.00002 2.06839 R3 2.07720 0.00003 0.00003 0.00002 0.00004 2.07725 R4 2.07711 0.00004 0.00004 0.00002 0.00006 2.07717 R5 2.53640 0.00006 0.00007 0.00001 0.00007 2.53648 R6 2.85251 0.00004 0.00005 0.00002 0.00007 2.85258 R7 2.84752 0.00008 -0.00004 0.00015 0.00011 2.84763 R8 2.06279 -0.00005 -0.00008 0.00001 -0.00006 2.06273 R9 2.93980 0.00012 0.00000 0.00022 0.00022 2.94002 R10 2.07486 -0.00006 0.00001 -0.00008 -0.00007 2.07479 R11 2.06898 0.00011 0.00008 0.00007 0.00015 2.06913 R12 2.85864 -0.00029 0.00056 -0.00106 -0.00050 2.85814 R13 2.07493 0.00010 0.00009 0.00007 0.00016 2.07509 R14 2.06799 0.00053 -0.00005 0.00090 0.00085 2.06884 R15 2.56652 -0.00132 -0.00042 -0.00077 -0.00119 2.56533 R16 2.84819 0.00034 -0.00056 0.00116 0.00060 2.84879 R17 2.72683 0.00245 0.00106 0.00254 0.00360 2.73042 R18 2.05256 -0.00222 -0.00077 -0.00326 -0.00404 2.04853 R19 2.56439 0.00572 0.00301 0.00322 0.00623 2.57062 R20 2.05890 -0.00006 -0.00015 0.00010 -0.00005 2.05885 R21 2.78885 0.00451 0.00446 0.00324 0.00770 2.79656 R22 2.05650 0.00007 -0.00006 0.00011 0.00005 2.05655 R23 2.88736 -0.00264 -0.00215 -0.00256 -0.00471 2.88265 R24 2.31691 0.00113 -0.00025 0.00080 0.00054 2.31746 R25 2.06193 0.00056 0.00012 0.00073 0.00085 2.06278 R26 2.07592 -0.00089 -0.00025 -0.00125 -0.00150 2.07442 R27 2.07340 0.00020 0.00019 0.00023 0.00042 2.07381 R28 2.06625 0.00003 0.00023 -0.00022 0.00002 2.06627 R29 2.07583 0.00010 -0.00003 0.00020 0.00017 2.07600 R30 2.07768 0.00011 0.00001 0.00016 0.00017 2.07785 R31 2.06473 0.00001 -0.00001 0.00000 -0.00000 2.06472 R32 2.07676 0.00005 0.00004 0.00003 0.00007 2.07683 R33 2.07640 0.00002 0.00003 0.00000 0.00003 2.07643 A1 1.95390 -0.00003 -0.00006 -0.00004 -0.00010 1.95380 A2 1.93929 0.00004 -0.00002 0.00019 0.00017 1.93946 A3 1.93926 0.00000 0.00007 -0.00006 0.00000 1.93926 A4 1.88571 -0.00000 -0.00002 0.00002 0.00000 1.88571 A5 1.88556 0.00000 0.00004 -0.00009 -0.00005 1.88551 A6 1.85623 -0.00001 0.00000 -0.00003 -0.00003 1.85620 A7 2.10906 0.00009 -0.00009 0.00025 0.00016 2.10922 A8 1.99842 0.00002 -0.00007 0.00007 -0.00000 1.99842 A9 2.17569 -0.00011 0.00016 -0.00031 -0.00015 2.17554 A10 2.23600 -0.00012 0.00007 -0.00022 -0.00015 2.23585 A11 2.04588 0.00001 0.00011 -0.00021 -0.00010 2.04577 A12 2.00097 0.00011 -0.00018 0.00041 0.00023 2.00120 A13 1.95900 0.00024 -0.00016 0.00098 0.00082 1.95982 A14 1.90711 -0.00005 -0.00016 0.00031 0.00015 1.90726 A15 1.94204 -0.00001 -0.00004 0.00038 0.00034 1.94237 A16 1.88438 -0.00007 -0.00001 -0.00026 -0.00026 1.88412 A17 1.91265 -0.00012 0.00019 -0.00059 -0.00039 1.91225 A18 1.85484 -0.00002 0.00019 -0.00095 -0.00076 1.85408 A19 1.97357 0.00013 0.00001 0.00027 0.00028 1.97385 A20 1.88814 -0.00022 0.00020 -0.00012 0.00008 1.88822 A21 1.89515 0.00011 -0.00015 -0.00044 -0.00058 1.89456 A22 1.90185 0.00034 0.00062 0.00228 0.00291 1.90476 A23 1.94786 -0.00044 -0.00130 -0.00161 -0.00291 1.94495 A24 1.85248 0.00008 0.00070 -0.00038 0.00032 1.85280 A25 2.18547 -0.00220 -0.00214 -0.00218 -0.00432 2.18115 A26 2.01173 0.00080 0.00056 0.00099 0.00155 2.01328 A27 2.08594 0.00140 0.00159 0.00116 0.00276 2.08870 A28 2.19687 -0.00329 0.00077 -0.01018 -0.00942 2.18745 A29 2.07159 0.00133 -0.00264 0.00575 0.00310 2.07469 A30 2.01467 0.00197 0.00188 0.00449 0.00637 2.02104 A31 2.20250 0.00912 0.00693 0.02222 0.02915 2.23164 A32 2.05330 -0.00527 -0.00113 -0.01662 -0.01775 2.03555 A33 2.02731 -0.00384 -0.00578 -0.00556 -0.01134 2.01597 A34 2.19927 0.00985 0.00322 0.03029 0.03351 2.23278 A35 2.06129 -0.00499 -0.00093 -0.01608 -0.01700 2.04428 A36 2.02263 -0.00486 -0.00229 -0.01422 -0.01651 2.00612 A37 2.01455 -0.00154 -0.00319 -0.00462 -0.00508 2.00947 A38 2.14878 0.00856 0.00389 0.01510 0.02173 2.17050 A39 2.11895 -0.00695 -0.00637 -0.01225 -0.01587 2.10308 A40 1.90733 0.00118 0.00137 0.00298 0.00435 1.91167 A41 1.94294 -0.00265 -0.00353 -0.00679 -0.01032 1.93262 A42 1.92833 0.00057 0.00153 0.00145 0.00297 1.93130 A43 1.90769 0.00054 0.00035 0.00100 0.00136 1.90905 A44 1.91301 -0.00046 0.00010 -0.00044 -0.00034 1.91266 A45 1.86403 0.00081 0.00016 0.00178 0.00195 1.86597 A46 1.95429 -0.00020 0.00051 -0.00144 -0.00094 1.95335 A47 1.94513 0.00003 -0.00041 0.00067 0.00026 1.94539 A48 1.93027 0.00016 0.00006 0.00049 0.00055 1.93082 A49 1.88677 0.00010 -0.00011 0.00051 0.00040 1.88716 A50 1.88888 0.00001 -0.00011 0.00011 0.00001 1.88888 A51 1.85470 -0.00009 0.00004 -0.00029 -0.00025 1.85445 A52 1.97889 -0.00005 0.00004 -0.00022 -0.00018 1.97871 A53 1.93239 0.00003 0.00002 0.00011 0.00013 1.93252 A54 1.92959 0.00003 0.00002 0.00006 0.00007 1.92966 A55 1.88255 0.00002 -0.00002 0.00010 0.00008 1.88263 A56 1.88002 -0.00001 -0.00001 -0.00010 -0.00011 1.87992 A57 1.85522 -0.00001 -0.00006 0.00007 0.00001 1.85524 D1 -0.00964 0.00001 -0.00012 0.00231 0.00220 -0.00744 D2 3.12571 0.00003 -0.00014 0.00360 0.00347 3.12917 D3 2.10052 0.00001 -0.00020 0.00245 0.00225 2.10277 D4 -1.04732 0.00003 -0.00022 0.00374 0.00352 -1.04380 D5 -2.11958 0.00002 -0.00017 0.00250 0.00233 -2.11726 D6 1.01576 0.00005 -0.00019 0.00379 0.00360 1.01936 D7 -3.12495 0.00005 -0.00001 0.00169 0.00168 -3.12327 D8 -0.01302 0.00002 -0.00018 0.00083 0.00065 -0.01236 D9 0.02355 0.00003 0.00001 0.00026 0.00028 0.02383 D10 3.13549 -0.00001 -0.00016 -0.00059 -0.00075 3.13474 D11 3.11495 0.00003 -0.00051 0.00663 0.00612 3.12107 D12 -1.04965 0.00004 -0.00049 0.00669 0.00620 -1.04345 D13 1.00169 0.00006 -0.00054 0.00688 0.00634 1.00802 D14 -0.03317 0.00006 -0.00053 0.00798 0.00745 -0.02572 D15 2.08542 0.00007 -0.00051 0.00803 0.00752 2.09295 D16 -2.14643 0.00009 -0.00056 0.00822 0.00766 -2.13876 D17 1.73627 0.00029 -0.00233 0.03731 0.03499 1.77126 D18 -2.45711 0.00033 -0.00254 0.03782 0.03528 -2.42184 D19 -0.41432 0.00027 -0.00243 0.03707 0.03464 -0.37968 D20 -1.37631 0.00032 -0.00216 0.03816 0.03600 -1.34031 D21 0.71349 0.00036 -0.00238 0.03867 0.03629 0.74978 D22 2.75628 0.00030 -0.00227 0.03792 0.03565 2.79194 D23 3.13737 -0.00029 -0.00145 -0.00966 -0.01111 3.12626 D24 -1.03772 0.00007 -0.00051 -0.00670 -0.00722 -1.04493 D25 0.96555 0.00010 0.00034 -0.00744 -0.00711 0.95844 D26 1.03437 -0.00034 -0.00115 -0.01048 -0.01163 1.02274 D27 -3.14072 0.00002 -0.00021 -0.00752 -0.00774 3.13473 D28 -1.13745 0.00006 0.00064 -0.00826 -0.00763 -1.14508 D29 -0.97879 -0.00022 -0.00148 -0.00891 -0.01038 -0.98918 D30 1.12930 0.00014 -0.00054 -0.00595 -0.00649 1.12281 D31 3.13257 0.00018 0.00031 -0.00669 -0.00638 3.12619 D32 -1.72581 0.00009 -0.00466 0.01574 0.01107 -1.71473 D33 1.40560 0.00009 -0.00410 0.01373 0.00963 1.41523 D34 2.45709 0.00004 -0.00536 0.01413 0.00877 2.46586 D35 -0.69470 0.00004 -0.00480 0.01213 0.00733 -0.68737 D36 0.41699 0.00000 -0.00583 0.01413 0.00830 0.42529 D37 -2.73479 0.00000 -0.00528 0.01213 0.00686 -2.72793 D38 -0.00184 -0.00031 -0.00118 -0.00686 -0.00804 -0.00988 D39 3.12829 -0.00004 -0.00041 -0.00031 -0.00072 3.12757 D40 -3.13285 -0.00031 -0.00176 -0.00478 -0.00653 -3.13938 D41 -0.00271 -0.00003 -0.00099 0.00177 0.00078 -0.00193 D42 -3.05468 -0.00007 0.00045 -0.00859 -0.00814 -3.06282 D43 -0.93878 -0.00007 0.00037 -0.00847 -0.00810 -0.94688 D44 1.12032 -0.00006 0.00020 -0.00810 -0.00790 1.11243 D45 0.07734 -0.00009 0.00095 -0.01049 -0.00954 0.06780 D46 2.19325 -0.00009 0.00087 -0.01037 -0.00951 2.18374 D47 -2.03083 -0.00008 0.00070 -0.01000 -0.00930 -2.04013 D48 3.13176 0.00004 0.00109 -0.00436 -0.00327 3.12849 D49 0.00436 -0.00020 -0.00099 -0.00874 -0.00971 -0.00535 D50 0.00130 -0.00023 0.00036 -0.01073 -0.01038 -0.00908 D51 -3.12610 -0.00047 -0.00172 -0.01511 -0.01681 3.14027 D52 0.00140 0.00000 0.00191 -0.00447 -0.00257 -0.00117 D53 -3.13948 0.00011 0.00111 -0.00047 0.00062 -3.13886 D54 3.12898 0.00023 0.00397 -0.00023 0.00376 3.13274 D55 -0.01190 0.00034 0.00317 0.00377 0.00695 -0.00495 D56 -3.13520 0.00064 0.03395 -0.02987 0.00376 -3.13145 D57 0.05170 -0.00085 -0.03893 0.01449 -0.02411 0.02759 D58 0.00570 0.00054 0.03473 -0.03378 0.00062 0.00632 D59 -3.09058 -0.00095 -0.03814 0.01058 -0.02724 -3.11782 D60 3.13252 -0.00067 -0.03679 0.03146 -0.00554 3.12698 D61 -1.04180 -0.00091 -0.03772 0.03035 -0.00758 -1.04938 D62 1.02630 -0.00121 -0.03878 0.02918 -0.00981 1.01649 D63 -0.05354 0.00123 0.03330 -0.01130 0.02222 -0.03133 D64 2.05533 0.00099 0.03238 -0.01241 0.02017 2.07550 D65 -2.15976 0.00069 0.03131 -0.01357 0.01795 -2.14182 Item Value Threshold Converged? Maximum Force 0.009846 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.274475 0.001800 NO RMS Displacement 0.078795 0.001200 NO Predicted change in Energy=-8.240296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110368 0.005039 -0.016414 2 6 0 0.056926 0.008286 1.493043 3 6 0 1.183628 -0.026316 2.221719 4 6 0 1.320264 -0.050776 3.722213 5 6 0 1.628945 -1.476347 4.263469 6 6 0 1.790731 -1.517997 5.766679 7 6 0 2.979555 -1.505028 6.421946 8 6 0 4.279750 -1.461198 5.793261 9 6 0 5.498481 -1.432319 6.396843 10 6 0 5.795971 -1.437231 7.846499 11 6 0 7.277996 -1.384638 8.203967 12 1 0 7.391502 -1.377446 9.289603 13 1 0 7.809036 -2.250622 7.787921 14 1 0 7.747113 -0.488141 7.779064 15 8 0 4.945003 -1.497301 8.727503 16 1 0 6.372345 -1.397912 5.749131 17 1 0 4.295086 -1.442055 4.704038 18 1 0 2.980051 -1.524967 7.505796 19 6 0 0.505451 -1.562063 6.553265 20 1 0 0.684371 -1.511029 7.630742 21 1 0 -0.162732 -0.734580 6.278187 22 1 0 -0.047661 -2.488129 6.340000 23 1 0 0.804001 -2.139785 3.971718 24 1 0 2.520413 -1.856710 3.754393 25 1 0 2.143690 0.610679 4.022047 26 1 0 0.420976 0.339742 4.209724 27 1 0 2.128931 -0.068554 1.677571 28 6 0 -1.337051 0.059476 2.069982 29 1 0 -1.355028 0.040479 3.162273 30 1 0 -1.861512 0.967100 1.739853 31 1 0 -1.934714 -0.789814 1.711003 32 1 0 1.139152 -0.020078 -0.389236 33 1 0 -0.422860 -0.862765 -0.429809 34 1 0 -0.380422 0.896524 -0.431865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510406 0.000000 3 C 2.482359 1.342246 0.000000 4 C 3.929923 2.562949 1.506901 0.000000 5 C 4.776817 3.514348 2.543549 1.555794 0.000000 6 C 6.211877 4.857940 3.893640 2.560063 1.512465 7 C 7.208676 5.926716 4.801443 3.486640 2.546368 8 C 7.299720 6.203507 4.939714 3.877768 3.060597 9 C 8.498684 7.465462 6.166560 5.149739 4.418883 10 C 9.809771 8.682889 7.409625 6.242111 5.495792 11 C 10.994579 9.955933 8.647177 7.573631 6.888230 12 H 11.896559 10.793637 9.503591 8.343610 7.647147 13 H 11.192191 10.238328 8.934550 7.967024 7.156451 14 H 10.923944 9.944821 8.612589 7.612734 7.125161 15 O 10.103801 8.859881 7.657478 6.346975 5.560960 16 H 8.626826 7.744430 6.422359 5.607735 4.971235 17 H 6.472141 5.511441 4.224618 3.427711 2.702514 18 H 8.195098 6.859207 5.778803 4.386757 3.512910 19 C 6.765543 5.317238 4.645507 3.311007 2.552010 20 H 7.817092 6.354003 5.631267 4.220580 3.497420 21 H 6.343785 4.847442 4.332350 3.033128 2.796321 22 H 6.829704 5.453074 4.953467 3.829454 2.854241 23 H 4.581113 3.363950 2.770085 2.166273 1.098090 24 H 4.847000 3.828927 2.736134 2.168592 1.094783 25 H 4.561838 3.333665 2.137443 1.097932 2.163082 26 H 4.250734 2.760932 2.160509 1.094938 2.181802 27 H 2.636209 2.081625 1.091549 2.198822 2.986425 28 C 2.539888 1.509520 2.526699 3.131030 3.995907 29 H 3.500384 2.186545 2.708113 2.734784 3.523846 30 H 2.810399 2.158853 3.239128 3.884523 4.952007 31 H 2.792511 2.156640 3.250818 3.896925 4.436900 32 H 1.094543 2.171403 2.611341 4.115551 4.899825 33 H 1.099232 2.164783 3.211082 4.575706 5.158803 34 H 1.099191 2.164605 3.215493 4.587600 5.631540 6 7 8 9 10 6 C 0.000000 7 C 1.357515 0.000000 8 C 2.489809 1.444878 0.000000 9 C 3.761895 2.520100 1.360313 0.000000 10 C 4.513770 3.156920 2.552506 1.479874 0.000000 11 C 6.005684 4.654749 3.847967 2.536661 1.525434 12 H 6.618110 5.263555 4.681285 3.457542 2.152172 13 H 6.390787 5.074020 4.130100 2.818401 2.171973 14 H 6.370932 5.060181 4.112524 2.803275 2.170777 15 O 4.326238 3.029626 3.008927 2.396358 1.226345 16 H 4.583221 3.460517 2.094017 1.088280 2.175478 17 H 2.721538 2.164670 1.089499 2.076979 3.482490 18 H 2.106907 1.084033 2.150828 2.753334 2.837812 19 C 1.507516 2.478244 3.851379 4.997164 5.447719 20 H 2.167674 2.594050 4.038016 4.970347 5.116683 21 H 2.165964 3.238553 4.527557 5.705282 6.201569 22 H 2.156279 3.183903 4.481071 5.646030 6.125517 23 H 2.140593 3.337599 3.982377 5.331030 6.358244 24 H 2.167131 2.729529 2.721888 4.003940 5.258381 25 H 2.774813 3.306721 3.463037 4.590002 5.670937 26 H 2.784158 3.852718 4.543249 5.805579 6.728621 27 H 4.351559 5.029524 4.848131 5.956949 7.305896 28 C 5.092840 6.326165 6.908235 8.226280 9.299908 29 H 4.371222 5.639386 6.397488 7.720244 8.675389 30 H 5.977451 7.174214 7.748668 9.034062 10.085087 31 H 5.554971 6.845039 7.465597 8.810351 9.890750 32 H 6.368956 7.210018 7.082616 8.188348 9.566693 33 H 6.612547 7.676944 7.822995 9.054824 10.368275 34 H 6.997555 8.001977 8.125777 9.306786 10.588935 11 12 13 14 15 11 C 0.000000 12 H 1.091577 0.000000 13 H 1.097737 1.786566 0.000000 14 H 1.097415 1.788589 1.763590 0.000000 15 O 2.393667 2.513102 3.106926 3.125661 0.000000 16 H 2.616602 3.684297 2.635880 2.615014 3.304222 17 H 4.598973 5.533477 4.744677 4.720404 4.075992 18 H 4.356543 4.760738 4.891346 4.886160 2.313951 19 C 6.973068 7.412107 7.439143 7.422773 4.943797 20 H 6.619702 6.910519 7.164674 7.137970 4.399552 21 H 7.713341 8.157717 8.253894 8.054750 5.715754 22 H 7.639196 8.079290 7.992533 8.174922 5.622153 23 H 7.771408 8.500366 7.977857 8.088918 6.338625 24 H 6.531168 7.388893 6.662886 6.737161 5.544333 25 H 6.915985 7.696708 7.380040 6.835271 5.867900 26 H 8.120727 8.794438 8.607957 8.191329 6.652209 27 H 8.416578 9.346169 8.623305 8.304711 7.724837 28 C 10.673813 11.418201 11.030970 10.743162 9.284953 29 H 10.098453 10.772951 10.517882 10.219743 8.545580 30 H 11.438797 12.170205 11.851260 11.441830 10.061271 31 H 11.286560 12.031575 11.575991 11.430229 9.852020 32 H 10.648501 11.602338 10.785573 10.516908 9.989075 33 H 11.580916 12.481831 11.714151 11.587682 10.633576 34 H 11.765742 12.652300 12.022339 11.635870 10.862070 16 17 18 19 20 16 H 0.000000 17 H 2.325762 0.000000 18 H 3.822260 3.096132 0.000000 19 C 5.924021 4.218457 2.651856 0.000000 20 H 5.992187 4.648399 2.299120 1.093423 0.000000 21 H 6.589927 4.780230 3.465375 1.098573 1.774785 22 H 6.538668 4.757110 3.384347 1.099551 1.776685 23 H 5.892030 3.634666 4.195581 2.662195 3.714579 24 H 4.361978 2.055049 3.793988 3.461297 4.303095 25 H 4.989867 3.050792 4.170970 3.716410 4.433276 26 H 6.388115 4.292770 4.570569 3.019302 3.898474 27 H 6.029208 3.967144 6.067433 5.351509 6.293467 28 C 8.665732 6.396391 7.120106 5.111167 6.121658 29 H 8.274847 6.041418 6.333224 4.186687 5.151072 30 H 9.458541 7.245283 7.930778 5.930271 6.879333 31 H 9.256537 6.942196 7.633806 5.477068 6.513299 32 H 8.183170 6.158196 8.245309 7.139861 8.170055 33 H 9.200026 6.996497 8.659800 7.079131 8.162027 34 H 9.437638 7.328495 8.953372 7.457980 8.481494 21 22 23 24 25 21 H 0.000000 22 H 1.758407 0.000000 23 H 2.868618 2.540754 0.000000 24 H 3.850711 3.698521 1.753121 0.000000 25 H 3.495636 4.447194 3.059796 2.510292 0.000000 26 H 2.402794 3.571351 2.520200 3.072355 1.753960 27 H 5.182757 5.685960 3.362819 2.768384 2.440930 28 C 4.440556 5.136718 3.610742 4.624829 4.028641 29 H 3.425085 4.266265 3.173352 4.355339 3.647652 30 H 5.135956 6.032414 4.662502 5.588698 4.623537 31 H 4.899198 5.279475 3.799186 5.016161 4.892411 32 H 6.830808 7.265151 4.860392 4.738223 4.567972 33 H 6.714261 6.972294 4.744408 5.211365 5.345768 34 H 6.908885 7.577913 5.478465 5.789638 5.127395 26 27 28 29 30 26 H 0.000000 27 H 3.081495 0.000000 28 C 2.783470 3.490475 0.000000 29 H 2.083482 3.788694 1.092605 0.000000 30 H 3.421051 4.123118 1.099012 1.771562 0.000000 31 H 3.615076 4.127293 1.098799 1.769635 1.758675 32 H 4.668584 2.292096 3.490797 4.340255 3.809400 33 H 4.866553 3.403448 2.816953 3.819403 3.182069 34 H 4.743057 3.417302 2.806248 3.821060 2.629633 31 32 33 34 31 H 0.000000 32 H 3.801598 0.000000 33 H 2.621850 1.775288 0.000000 34 H 3.138701 1.775129 1.759802 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.309960 -1.628380 0.240095 2 6 0 -4.265613 -0.605303 -0.139352 3 6 0 -2.973230 -0.949991 -0.251421 4 6 0 -1.801787 -0.066911 -0.595866 5 6 0 -0.974117 0.331815 0.659712 6 6 0 0.219123 1.201499 0.332024 7 6 0 1.493410 0.754278 0.194061 8 6 0 1.918679 -0.617949 0.348368 9 6 0 3.173677 -1.123856 0.208765 10 6 0 4.414744 -0.395668 -0.136953 11 6 0 5.668370 -1.259774 -0.230189 12 1 0 6.521851 -0.636346 -0.503041 13 1 0 5.870864 -1.755369 0.728146 14 1 0 5.537579 -2.052198 -0.978037 15 8 0 4.477786 0.814674 -0.324092 16 1 0 3.297422 -2.193938 0.363569 17 1 0 1.145838 -1.343263 0.600646 18 1 0 2.273279 1.464625 -0.055617 19 6 0 -0.082887 2.665815 0.139223 20 1 0 0.802071 3.227564 -0.172003 21 1 0 -0.867277 2.818605 -0.614601 22 1 0 -0.461427 3.109280 1.071457 23 1 0 -1.635862 0.873367 1.348636 24 1 0 -0.672075 -0.581576 1.182241 25 1 0 -1.134962 -0.601700 -1.284923 26 1 0 -2.126225 0.836213 -1.123119 27 1 0 -2.714419 -1.990302 -0.045875 28 6 0 -4.806971 0.783832 -0.375751 29 1 0 -4.033748 1.513056 -0.629016 30 1 0 -5.546180 0.779984 -1.189005 31 1 0 -5.332534 1.150285 0.516917 32 1 0 -4.874533 -2.621460 0.389157 33 1 0 -5.827763 -1.341153 1.166212 34 1 0 -6.084814 -1.709497 -0.535302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5960902 0.2045483 0.1857469 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.4412931838 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.52D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999975 0.007104 0.000237 -0.000638 Ang= 0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.616877333 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0100 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 0.000009854 0.000076241 0.000024990 2 6 -0.000063042 0.000463573 0.000003226 3 6 -0.000039577 -0.000245478 0.000252571 4 6 0.000243082 0.000191118 -0.000302612 5 6 0.000268290 0.000122837 -0.000002329 6 6 0.000209922 -0.000190997 0.000728504 7 6 -0.000038324 0.000265006 -0.000028258 8 6 0.001452369 0.000105153 0.000225404 9 6 -0.000448623 0.000710478 -0.000638568 10 6 0.000289389 -0.002283685 -0.000915685 11 6 -0.000595928 0.000654540 0.000264752 12 1 0.000055441 0.000063053 0.000020561 13 1 -0.000379574 -0.000020811 -0.000137658 14 1 0.000133650 0.000045144 0.000101172 15 8 -0.001212257 0.000881102 -0.000558665 16 1 0.000181767 0.000095453 -0.000133309 17 1 0.000015272 -0.000209072 0.000227563 18 1 0.000229407 -0.000079192 0.000858594 19 6 -0.000104284 -0.000165457 -0.000072087 20 1 0.000030986 -0.000041448 0.000079144 21 1 0.000051328 0.000070721 -0.000012865 22 1 -0.000009978 0.000057442 -0.000047177 23 1 -0.000009682 0.000103004 -0.000030641 24 1 0.000003619 -0.000140992 -0.000020963 25 1 -0.000112262 0.000260603 0.000110170 26 1 -0.000061007 -0.000278683 0.000068733 27 1 0.000015271 -0.000443854 0.000055906 28 6 -0.000060177 -0.000057540 -0.000043522 29 1 -0.000039682 0.000051448 -0.000067818 30 1 -0.000009390 -0.000028655 -0.000033836 31 1 -0.000002724 -0.000038833 0.000021275 32 1 -0.000000972 -0.000017660 0.000004530 33 1 -0.000016031 0.000008528 0.000013328 34 1 0.000013868 0.000016913 -0.000014433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283685 RMS 0.000393528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005193532 RMS 0.000730611 Search for a local minimum. Step number 5 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.64D-04 DEPred=-8.24D-04 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.4270D+00 3.9253D-01 Trust test= 6.84D-01 RLast= 1.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00491 0.00554 0.00597 0.00631 Eigenvalues --- 0.00640 0.00697 0.00995 0.01201 0.01257 Eigenvalues --- 0.01498 0.01570 0.01885 0.02104 0.02121 Eigenvalues --- 0.02662 0.02690 0.02851 0.03805 0.03967 Eigenvalues --- 0.04044 0.05395 0.05426 0.06834 0.06980 Eigenvalues --- 0.07013 0.07177 0.07217 0.07244 0.07257 Eigenvalues --- 0.07264 0.09276 0.09357 0.12818 0.12890 Eigenvalues --- 0.14713 0.15984 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16080 Eigenvalues --- 0.16275 0.20616 0.21921 0.21934 0.21990 Eigenvalues --- 0.22169 0.24628 0.24928 0.24999 0.25000 Eigenvalues --- 0.25003 0.26539 0.27162 0.30390 0.30857 Eigenvalues --- 0.31325 0.31381 0.31672 0.31767 0.33310 Eigenvalues --- 0.33744 0.33758 0.33759 0.33776 0.33808 Eigenvalues --- 0.33878 0.33882 0.33910 0.33919 0.33973 Eigenvalues --- 0.34199 0.34212 0.34305 0.34318 0.34421 Eigenvalues --- 0.34505 0.34637 0.34680 0.34906 0.35010 Eigenvalues --- 0.39044 0.43756 0.54033 0.56669 0.61575 Eigenvalues --- 0.92891 RFO step: Lambda=-1.20154205D-04 EMin= 2.30097371D-03 Quartic linear search produced a step of -0.22315. Iteration 1 RMS(Cart)= 0.02990451 RMS(Int)= 0.00018448 Iteration 2 RMS(Cart)= 0.00038710 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85425 -0.00003 0.00000 -0.00007 -0.00007 2.85419 R2 2.06839 -0.00000 0.00000 -0.00002 -0.00001 2.06837 R3 2.07725 -0.00000 -0.00001 0.00002 0.00001 2.07725 R4 2.07717 0.00001 -0.00001 0.00006 0.00004 2.07721 R5 2.53648 0.00020 -0.00002 0.00028 0.00026 2.53674 R6 2.85258 0.00005 -0.00002 0.00015 0.00014 2.85272 R7 2.84763 -0.00020 -0.00002 -0.00037 -0.00040 2.84723 R8 2.06273 0.00000 0.00001 -0.00004 -0.00003 2.06270 R9 2.94002 -0.00004 -0.00005 0.00001 -0.00004 2.93998 R10 2.07479 0.00010 0.00002 0.00016 0.00018 2.07497 R11 2.06913 -0.00002 -0.00003 0.00006 0.00002 2.06916 R12 2.85814 -0.00005 0.00011 -0.00034 -0.00022 2.85792 R13 2.07509 -0.00005 -0.00004 -0.00002 -0.00006 2.07503 R14 2.06884 0.00006 -0.00019 0.00052 0.00033 2.06917 R15 2.56533 -0.00062 0.00027 -0.00157 -0.00130 2.56403 R16 2.84879 0.00000 -0.00013 0.00024 0.00010 2.84890 R17 2.73042 0.00022 -0.00080 0.00187 0.00107 2.73149 R18 2.04853 0.00086 0.00090 0.00031 0.00121 2.04973 R19 2.57062 -0.00265 -0.00139 -0.00135 -0.00274 2.56788 R20 2.05885 -0.00023 0.00001 -0.00052 -0.00051 2.05835 R21 2.79656 -0.00154 -0.00172 0.00005 -0.00166 2.79489 R22 2.05655 0.00023 -0.00001 0.00050 0.00048 2.05704 R23 2.88265 -0.00068 0.00105 -0.00375 -0.00270 2.87995 R24 2.31746 0.00040 -0.00012 0.00071 0.00058 2.31804 R25 2.06278 0.00003 -0.00019 0.00047 0.00028 2.06306 R26 2.07442 -0.00011 0.00034 -0.00079 -0.00045 2.07397 R27 2.07381 0.00005 -0.00009 0.00014 0.00004 2.07386 R28 2.06627 0.00008 -0.00000 0.00021 0.00020 2.06647 R29 2.07600 0.00003 -0.00004 0.00013 0.00009 2.07609 R30 2.07785 -0.00003 -0.00004 0.00001 -0.00003 2.07782 R31 2.06472 -0.00007 0.00000 -0.00013 -0.00013 2.06460 R32 2.07683 -0.00001 -0.00002 0.00002 0.00001 2.07684 R33 2.07643 0.00002 -0.00001 0.00006 0.00006 2.07649 A1 1.95380 -0.00001 0.00002 -0.00008 -0.00006 1.95375 A2 1.93946 -0.00002 -0.00004 -0.00002 -0.00006 1.93941 A3 1.93926 0.00002 -0.00000 0.00010 0.00010 1.93936 A4 1.88571 0.00001 -0.00000 0.00002 0.00002 1.88572 A5 1.88551 -0.00000 0.00001 -0.00002 -0.00001 1.88550 A6 1.85620 0.00000 0.00001 0.00000 0.00001 1.85621 A7 2.10922 -0.00019 -0.00004 -0.00043 -0.00047 2.10875 A8 1.99842 -0.00017 0.00000 -0.00046 -0.00046 1.99796 A9 2.17554 0.00036 0.00003 0.00089 0.00093 2.17647 A10 2.23585 0.00039 0.00003 0.00109 0.00112 2.23697 A11 2.04577 -0.00012 0.00002 -0.00031 -0.00028 2.04549 A12 2.00120 -0.00027 -0.00005 -0.00078 -0.00083 2.00037 A13 1.95982 -0.00010 -0.00018 0.00009 -0.00010 1.95972 A14 1.90726 0.00007 -0.00003 0.00049 0.00046 1.90772 A15 1.94237 0.00008 -0.00008 0.00057 0.00050 1.94287 A16 1.88412 0.00001 0.00006 -0.00021 -0.00015 1.88397 A17 1.91225 -0.00002 0.00009 -0.00048 -0.00039 1.91187 A18 1.85408 -0.00003 0.00017 -0.00052 -0.00035 1.85373 A19 1.97385 -0.00012 -0.00006 -0.00023 -0.00029 1.97355 A20 1.88822 0.00000 -0.00002 -0.00012 -0.00014 1.88808 A21 1.89456 0.00007 0.00013 0.00007 0.00020 1.89477 A22 1.90476 0.00007 -0.00065 0.00167 0.00102 1.90578 A23 1.94495 0.00002 0.00065 -0.00137 -0.00072 1.94423 A24 1.85280 -0.00003 -0.00007 0.00002 -0.00005 1.85275 A25 2.18115 -0.00036 0.00096 -0.00346 -0.00250 2.17865 A26 2.01328 0.00006 -0.00035 0.00107 0.00072 2.01401 A27 2.08870 0.00030 -0.00061 0.00235 0.00174 2.09043 A28 2.18745 0.00054 0.00210 -0.00215 -0.00005 2.18740 A29 2.07469 -0.00004 -0.00069 0.00170 0.00101 2.07570 A30 2.02104 -0.00051 -0.00142 0.00046 -0.00096 2.02008 A31 2.23164 -0.00363 -0.00650 -0.00137 -0.00787 2.22377 A32 2.03555 0.00183 0.00396 -0.00058 0.00338 2.03893 A33 2.01597 0.00180 0.00253 0.00198 0.00451 2.02047 A34 2.23278 -0.00519 -0.00748 -0.00572 -0.01319 2.21958 A35 2.04428 0.00260 0.00379 0.00273 0.00653 2.05081 A36 2.00612 0.00259 0.00368 0.00299 0.00667 2.01279 A37 2.00947 0.00152 0.00113 0.00335 0.00449 2.01397 A38 2.17050 -0.00220 -0.00485 0.00197 -0.00287 2.16763 A39 2.10308 0.00068 0.00354 -0.00505 -0.00150 2.10158 A40 1.91167 0.00014 -0.00097 0.00276 0.00179 1.91346 A41 1.93262 -0.00063 0.00230 -0.00624 -0.00393 1.92868 A42 1.93130 0.00030 -0.00066 0.00128 0.00061 1.93191 A43 1.90905 0.00020 -0.00030 0.00118 0.00088 1.90993 A44 1.91266 -0.00014 0.00008 -0.00038 -0.00031 1.91236 A45 1.86597 0.00013 -0.00043 0.00138 0.00094 1.86692 A46 1.95335 0.00000 0.00021 -0.00038 -0.00017 1.95318 A47 1.94539 -0.00010 -0.00006 -0.00038 -0.00044 1.94495 A48 1.93082 0.00001 -0.00012 0.00034 0.00022 1.93104 A49 1.88716 0.00004 -0.00009 0.00029 0.00020 1.88737 A50 1.88888 0.00002 -0.00000 0.00018 0.00018 1.88906 A51 1.85445 0.00003 0.00006 -0.00002 0.00004 1.85449 A52 1.97871 0.00007 0.00004 0.00022 0.00026 1.97897 A53 1.93252 -0.00002 -0.00003 -0.00004 -0.00006 1.93245 A54 1.92966 -0.00001 -0.00002 -0.00001 -0.00003 1.92964 A55 1.88263 -0.00002 -0.00002 -0.00004 -0.00006 1.88258 A56 1.87992 -0.00002 0.00002 -0.00008 -0.00005 1.87986 A57 1.85524 -0.00000 -0.00000 -0.00008 -0.00008 1.85516 D1 -0.00744 0.00002 -0.00049 0.00136 0.00087 -0.00657 D2 3.12917 0.00003 -0.00077 0.00192 0.00115 3.13032 D3 2.10277 0.00001 -0.00050 0.00131 0.00081 2.10358 D4 -1.04380 0.00002 -0.00079 0.00188 0.00109 -1.04271 D5 -2.11726 0.00001 -0.00052 0.00137 0.00085 -2.11641 D6 1.01936 0.00002 -0.00080 0.00193 0.00113 1.02049 D7 -3.12327 -0.00004 -0.00038 -0.00050 -0.00087 -3.12414 D8 -0.01236 -0.00003 -0.00015 -0.00021 -0.00036 -0.01272 D9 0.02383 -0.00005 -0.00006 -0.00112 -0.00118 0.02265 D10 3.13474 -0.00003 0.00017 -0.00083 -0.00066 3.13408 D11 3.12107 0.00004 -0.00137 0.00343 0.00206 3.12314 D12 -1.04345 0.00005 -0.00138 0.00351 0.00213 -1.04132 D13 1.00802 0.00003 -0.00141 0.00339 0.00197 1.01000 D14 -0.02572 0.00005 -0.00166 0.00401 0.00235 -0.02337 D15 2.09295 0.00005 -0.00168 0.00409 0.00241 2.09536 D16 -2.13876 0.00003 -0.00171 0.00397 0.00226 -2.13650 D17 1.77126 0.00026 -0.00781 0.02403 0.01622 1.78748 D18 -2.42184 0.00025 -0.00787 0.02416 0.01628 -2.40555 D19 -0.37968 0.00030 -0.00773 0.02416 0.01643 -0.36325 D20 -1.34031 0.00025 -0.00803 0.02374 0.01571 -1.32460 D21 0.74978 0.00023 -0.00810 0.02387 0.01577 0.76555 D22 2.79194 0.00029 -0.00796 0.02388 0.01592 2.80786 D23 3.12626 -0.00001 0.00248 0.00753 0.01001 3.13628 D24 -1.04493 0.00001 0.00161 0.00941 0.01102 -1.03392 D25 0.95844 0.00000 0.00159 0.00941 0.01099 0.96943 D26 1.02274 -0.00003 0.00260 0.00700 0.00960 1.03234 D27 3.13473 -0.00002 0.00173 0.00888 0.01060 -3.13785 D28 -1.14508 -0.00002 0.00170 0.00888 0.01058 -1.13450 D29 -0.98918 0.00001 0.00232 0.00798 0.01030 -0.97887 D30 1.12281 0.00003 0.00145 0.00986 0.01131 1.13412 D31 3.12619 0.00002 0.00142 0.00986 0.01128 3.13747 D32 -1.71473 0.00010 -0.00247 0.01035 0.00788 -1.70685 D33 1.41523 0.00004 -0.00215 0.00636 0.00422 1.41945 D34 2.46586 0.00013 -0.00196 0.00949 0.00753 2.47339 D35 -0.68737 0.00007 -0.00164 0.00550 0.00387 -0.68350 D36 0.42529 0.00012 -0.00185 0.00924 0.00739 0.43268 D37 -2.72793 0.00005 -0.00153 0.00525 0.00372 -2.72421 D38 -0.00988 -0.00009 0.00179 -0.00590 -0.00410 -0.01399 D39 3.12757 -0.00009 0.00016 -0.00375 -0.00359 3.12398 D40 -3.13938 -0.00002 0.00146 -0.00174 -0.00028 -3.13966 D41 -0.00193 -0.00002 -0.00017 0.00041 0.00023 -0.00169 D42 -3.06282 -0.00000 0.00182 -0.00259 -0.00077 -3.06359 D43 -0.94688 -0.00002 0.00181 -0.00275 -0.00094 -0.94782 D44 1.11243 -0.00004 0.00176 -0.00279 -0.00103 1.11140 D45 0.06780 -0.00007 0.00213 -0.00639 -0.00426 0.06354 D46 2.18374 -0.00009 0.00212 -0.00655 -0.00443 2.17931 D47 -2.04013 -0.00010 0.00208 -0.00660 -0.00452 -2.04466 D48 3.12849 -0.00007 0.00073 -0.00472 -0.00399 3.12450 D49 -0.00535 -0.00016 0.00217 -0.00859 -0.00643 -0.01178 D50 -0.00908 -0.00008 0.00232 -0.00682 -0.00450 -0.01358 D51 3.14027 -0.00016 0.00375 -0.01069 -0.00694 3.13334 D52 -0.00117 -0.00004 0.00057 -0.00320 -0.00263 -0.00380 D53 -3.13886 -0.00007 -0.00014 -0.00316 -0.00330 3.14102 D54 3.13274 0.00004 -0.00084 0.00062 -0.00022 3.13253 D55 -0.00495 0.00001 -0.00155 0.00066 -0.00089 -0.00584 D56 -3.13145 0.00018 -0.00084 -0.00091 -0.00180 -3.13324 D57 0.02759 -0.00046 0.00538 -0.01924 -0.01381 0.01378 D58 0.00632 0.00020 -0.00014 -0.00095 -0.00113 0.00519 D59 -3.11782 -0.00044 0.00608 -0.01927 -0.01315 -3.13097 D60 3.12698 -0.00022 0.00124 -0.00612 -0.00492 3.12206 D61 -1.04938 -0.00028 0.00169 -0.00682 -0.00517 -1.05454 D62 1.01649 -0.00033 0.00219 -0.00825 -0.00610 1.01040 D63 -0.03133 0.00037 -0.00496 0.01151 0.00659 -0.02474 D64 2.07550 0.00030 -0.00450 0.01081 0.00634 2.08184 D65 -2.14182 0.00026 -0.00400 0.00938 0.00541 -2.13641 Item Value Threshold Converged? Maximum Force 0.005194 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.091946 0.001800 NO RMS Displacement 0.029941 0.001200 NO Predicted change in Energy=-1.246948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090511 0.004381 -0.012094 2 6 0 0.050913 0.013056 1.497732 3 6 0 1.183628 -0.044356 2.215824 4 6 0 1.335770 -0.066673 3.714647 5 6 0 1.641043 -1.493123 4.255453 6 6 0 1.804561 -1.534847 5.758354 7 6 0 2.995002 -1.516200 6.409106 8 6 0 4.293344 -1.470287 5.775461 9 6 0 5.507905 -1.431738 6.383622 10 6 0 5.779484 -1.423473 7.837443 11 6 0 7.251731 -1.365152 8.226908 12 1 0 7.342846 -1.343364 9.314606 13 1 0 7.788471 -2.237631 7.832969 14 1 0 7.730773 -0.474853 7.799989 15 8 0 4.909803 -1.465417 8.701490 16 1 0 6.388993 -1.400370 5.745177 17 1 0 4.308653 -1.460607 4.686382 18 1 0 3.000432 -1.533265 7.493630 19 6 0 0.520751 -1.580813 6.547333 20 1 0 0.701838 -1.530496 7.624590 21 1 0 -0.148369 -0.753451 6.273992 22 1 0 -0.032161 -2.507028 6.334278 23 1 0 0.814270 -2.154272 3.963795 24 1 0 2.531471 -1.875881 3.745977 25 1 0 2.166415 0.590121 4.005008 26 1 0 0.444261 0.330259 4.211210 27 1 0 2.122326 -0.109289 1.662578 28 6 0 -1.336639 0.096230 2.086500 29 1 0 -1.345710 0.082830 3.178917 30 1 0 -1.844823 1.013069 1.756362 31 1 0 -1.955102 -0.742012 1.736816 32 1 0 1.115028 -0.045346 -0.394068 33 1 0 -0.466152 -0.852176 -0.417993 34 1 0 -0.383511 0.905694 -0.425871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510370 0.000000 3 C 2.482116 1.342385 0.000000 4 C 3.929926 2.563577 1.506690 0.000000 5 C 4.781069 3.521664 2.543273 1.555771 0.000000 6 C 6.213313 4.860472 3.893152 2.559695 1.512346 7 C 7.209719 5.926878 4.799064 3.480559 2.544005 8 C 7.303030 6.204635 4.937066 3.868376 3.057065 9 C 8.503869 7.465796 6.163987 5.137465 4.414237 10 C 9.798899 8.664415 7.390971 6.211679 5.473774 11 C 11.001811 9.951535 8.642888 7.552824 6.875220 12 H 11.891178 10.775698 9.487680 8.311104 7.624173 13 H 11.217407 10.250396 8.943529 7.956821 7.151488 14 H 10.937637 9.946695 8.615877 7.599520 7.119369 15 O 10.065408 8.814127 7.613649 6.292758 5.518406 16 H 8.648143 7.759499 6.433578 5.606859 4.977038 17 H 6.481866 5.519739 4.227907 3.424231 2.702388 18 H 8.195602 6.858686 5.776925 4.382089 3.512171 19 C 6.761955 5.315980 4.643498 3.313757 2.552540 20 H 7.813355 6.351744 5.629874 4.222831 3.497798 21 H 6.336107 4.841478 4.329637 3.037199 2.797072 22 H 6.826322 5.454348 4.950208 3.832628 2.854668 23 H 4.581627 3.370682 2.764701 2.166128 1.098060 24 H 4.859709 3.843938 2.740900 2.168852 1.094957 25 H 4.559559 3.330883 2.137664 1.098025 2.163017 26 H 4.250604 2.760128 2.160686 1.094951 2.181505 27 H 2.635473 2.081560 1.091535 2.198061 2.978192 28 C 2.539546 1.509592 2.527497 3.133555 4.012106 29 H 3.500206 2.186735 2.709479 2.738556 3.544467 30 H 2.808987 2.158873 3.240490 3.888045 4.967667 31 H 2.792906 2.156708 3.250815 3.898427 4.454207 32 H 1.094537 2.171326 2.610794 4.114696 4.898040 33 H 1.099236 2.164714 3.211128 4.576315 5.166448 34 H 1.099215 2.164665 3.215132 4.587517 5.636305 6 7 8 9 10 6 C 0.000000 7 C 1.356826 0.000000 8 C 2.489679 1.445443 0.000000 9 C 3.757173 2.514451 1.358861 0.000000 10 C 4.487208 3.130829 2.542160 1.478993 0.000000 11 C 5.982827 4.631087 3.843527 2.538320 1.524006 12 H 6.584542 5.232165 4.673448 3.459116 2.152330 13 H 6.372214 5.052247 4.127720 2.819761 2.167695 14 H 6.357031 5.044451 4.111633 2.804081 2.169979 15 O 4.278949 2.987318 2.990266 2.394028 1.226654 16 H 4.586423 3.460259 2.097034 1.088537 2.179360 17 H 2.724906 2.167152 1.089230 2.078380 3.477630 18 H 2.107438 1.084672 2.151207 2.744056 2.802390 19 C 1.507571 2.478952 3.852332 4.992067 5.416957 20 H 2.167684 2.595420 4.040027 4.964679 5.083233 21 H 2.165733 3.237409 4.526720 5.697852 6.167070 22 H 2.156472 3.186072 4.482979 5.643670 6.099903 23 H 2.141215 3.338004 3.981698 5.329899 6.339761 24 H 2.166647 2.726992 2.717997 4.001699 5.243506 25 H 2.778605 3.301944 3.450161 4.572885 5.638829 26 H 2.778972 3.840109 4.528165 5.784850 6.685039 27 H 4.348398 5.026976 4.845765 5.958127 7.295947 28 C 5.100006 6.328347 6.910797 8.224824 9.274808 29 H 4.381162 5.642056 6.399464 7.715963 8.645184 30 H 5.985467 7.174199 7.745793 9.025033 10.052181 31 H 5.562052 6.850780 7.475568 8.818447 9.874506 32 H 6.367603 7.209778 7.084860 8.194909 9.561076 33 H 6.615848 7.683086 7.835416 9.071231 10.367574 34 H 6.999181 7.999802 8.122486 9.302772 10.568344 11 12 13 14 15 11 C 0.000000 12 H 1.091724 0.000000 13 H 1.097496 1.787048 0.000000 14 H 1.097439 1.788536 1.764030 0.000000 15 O 2.391633 2.512072 3.104411 3.122785 0.000000 16 H 2.627650 3.695119 2.649230 2.622824 3.306360 17 H 4.605013 5.535389 4.755409 4.730451 4.059865 18 H 4.317349 4.712597 4.851453 4.856976 2.260360 19 C 6.940719 7.365811 7.409726 7.401129 4.890552 20 H 6.579607 6.855229 7.124874 7.109928 4.344068 21 H 7.677860 8.106271 8.223541 8.030389 5.655506 22 H 7.611900 8.039104 7.967492 8.157278 5.577783 23 H 7.761298 8.480038 7.976022 8.085471 6.300291 24 H 6.528434 7.378518 6.668614 6.740225 5.511992 25 H 6.892603 7.663265 7.365934 6.818954 5.814496 26 H 8.083433 8.742776 8.581877 8.162156 6.582411 27 H 8.424869 9.345068 8.643424 8.322027 7.691255 28 C 10.658347 11.386457 11.033425 10.732570 9.231191 29 H 10.074465 10.731808 10.510851 10.200385 8.486891 30 H 11.413641 12.128194 11.844516 11.420656 10.000134 31 H 11.281639 12.009844 11.590391 11.430206 9.805964 32 H 10.664064 11.607279 10.817814 10.540168 9.957214 33 H 11.600138 12.487802 11.753156 11.613234 10.603865 34 H 11.761133 12.634546 12.036205 11.636679 10.814346 16 17 18 19 20 16 H 0.000000 17 H 2.335057 0.000000 18 H 3.815375 3.097961 0.000000 19 C 5.925562 4.222061 2.654536 0.000000 20 H 5.991065 4.652641 2.302324 1.093529 0.000000 21 H 6.590542 4.783892 3.465627 1.098619 1.775039 22 H 6.542396 4.759540 3.389533 1.099535 1.776872 23 H 5.900781 3.635108 4.198177 2.662645 3.715260 24 H 4.370742 2.053093 3.792389 3.460875 4.302381 25 H 4.982008 3.042851 4.168313 3.726202 4.443352 26 H 6.378712 4.285617 4.558619 3.019191 3.896141 27 H 6.044746 3.968561 6.066296 5.347079 6.291518 28 C 8.678198 6.407219 7.120569 5.114822 6.121443 29 H 8.283188 6.051980 6.333835 4.194950 5.153569 30 H 9.462085 7.250473 7.929474 5.939492 6.884134 31 H 9.280319 6.960671 7.637035 5.474898 6.507451 32 H 8.206164 6.165483 8.245268 7.133995 8.165493 33 H 9.234620 7.015953 8.664576 7.072529 8.155211 34 H 9.448099 7.331501 8.950871 7.458283 8.480739 21 22 23 24 25 21 H 0.000000 22 H 1.758457 0.000000 23 H 2.868098 2.541667 0.000000 24 H 3.851266 3.697277 1.753204 0.000000 25 H 3.508803 4.455510 3.059688 2.506298 0.000000 26 H 2.404310 3.575555 2.524087 3.072448 1.753813 27 H 5.180361 5.675892 3.344931 2.762029 2.445014 28 C 4.434979 5.149975 3.635301 4.648157 4.024424 29 H 3.422350 4.288249 3.207207 4.380712 3.643458 30 H 5.138826 6.052614 4.687813 5.608614 4.617935 31 H 4.883686 5.286742 3.824047 5.044970 4.889394 32 H 6.823534 7.255795 4.850670 4.743116 4.567396 33 H 6.700254 6.965634 4.747106 5.231861 5.345425 34 H 6.906245 7.580880 5.483361 5.799879 5.121953 26 27 28 29 30 26 H 0.000000 27 H 3.082958 0.000000 28 C 2.782224 3.490900 0.000000 29 H 2.081068 3.789916 1.092537 0.000000 30 H 3.425262 4.123924 1.099015 1.771474 0.000000 31 H 3.609617 4.126895 1.098829 1.769571 1.758651 32 H 4.669004 2.290968 3.490549 4.340263 3.808584 33 H 4.863798 3.403069 2.815974 3.819113 3.179260 34 H 4.745404 3.416288 2.806367 3.820659 2.628518 31 32 33 34 31 H 0.000000 32 H 3.801540 0.000000 33 H 2.621509 1.775297 0.000000 34 H 3.140390 1.775135 1.759829 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.317666 -1.606697 0.237020 2 6 0 -4.263867 -0.595399 -0.147689 3 6 0 -2.971388 -0.947675 -0.233693 4 6 0 -1.790380 -0.078312 -0.579440 5 6 0 -0.965826 0.323699 0.677110 6 6 0 0.228952 1.191094 0.349509 7 6 0 1.500083 0.737983 0.208472 8 6 0 1.919531 -0.636540 0.363574 9 6 0 3.173298 -1.138924 0.214633 10 6 0 4.398169 -0.392403 -0.145665 11 6 0 5.666863 -1.230200 -0.251059 12 1 0 6.504710 -0.592428 -0.539366 13 1 0 5.889304 -1.713451 0.708882 14 1 0 5.542498 -2.030725 -0.991373 15 8 0 4.434068 0.816930 -0.347919 16 1 0 3.308528 -2.207582 0.371459 17 1 0 1.147835 -1.359347 0.625216 18 1 0 2.283777 1.444019 -0.044216 19 6 0 -0.069302 2.656189 0.156346 20 1 0 0.817515 3.215658 -0.154066 21 1 0 -0.852525 2.810398 -0.598469 22 1 0 -0.447931 3.100764 1.087996 23 1 0 -1.629319 0.867181 1.362778 24 1 0 -0.665103 -0.588333 1.203128 25 1 0 -1.124486 -0.624646 -1.260442 26 1 0 -2.103373 0.823380 -1.116006 27 1 0 -2.720491 -1.984617 -0.002929 28 6 0 -4.796808 0.790586 -0.419513 29 1 0 -4.017887 1.511704 -0.678180 30 1 0 -5.525953 0.772517 -1.241617 31 1 0 -5.332009 1.177355 0.458778 32 1 0 -4.888240 -2.597922 0.413309 33 1 0 -5.848273 -1.298400 1.149012 34 1 0 -6.081072 -1.701363 -0.548169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6039304 0.2051822 0.1865729 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 815.3283791549 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000377 -0.000048 0.000266 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.617027252 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0099 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 0.000012831 0.000050072 -0.000016441 2 6 0.000029175 0.000434374 0.000091880 3 6 -0.000140910 -0.000188598 0.000229755 4 6 0.000153734 0.000142427 -0.000237025 5 6 0.000109027 0.000013879 -0.000203035 6 6 -0.000111160 0.000000570 0.000096975 7 6 -0.000150802 0.000142340 0.000279587 8 6 0.000152309 -0.000008484 -0.000040149 9 6 0.000346248 0.000264599 -0.000023688 10 6 0.000309452 -0.000520348 -0.000153400 11 6 -0.000165204 0.000175506 0.000014538 12 1 -0.000059328 -0.000012539 -0.000111437 13 1 0.000107008 -0.000049632 -0.000078684 14 1 0.000094463 -0.000015069 0.000023430 15 8 -0.000566950 0.000252251 0.000027449 16 1 -0.000016287 0.000055817 0.000084822 17 1 0.000000174 -0.000116947 0.000080329 18 1 0.000137643 -0.000013964 0.000023310 19 6 0.000031850 -0.000183797 -0.000041648 20 1 0.000024962 -0.000028831 0.000007968 21 1 0.000044227 0.000049946 0.000003132 22 1 -0.000002172 0.000054892 -0.000049830 23 1 -0.000043522 0.000097546 0.000021210 24 1 -0.000118259 -0.000109793 -0.000049229 25 1 -0.000100340 0.000243319 0.000104457 26 1 -0.000083065 -0.000279798 0.000003365 27 1 0.000034655 -0.000403268 0.000014958 28 6 -0.000019765 -0.000038680 -0.000053367 29 1 -0.000024205 0.000053130 -0.000026334 30 1 0.000000985 -0.000028322 -0.000024013 31 1 0.000014369 -0.000033471 0.000012927 32 1 -0.000002287 -0.000016182 -0.000008995 33 1 -0.000016150 0.000010336 -0.000000075 34 1 0.000017292 0.000006719 -0.000002743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566950 RMS 0.000146254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902210 RMS 0.000157719 Search for a local minimum. Step number 6 out of a maximum of 165 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= -1.50D-04 DEPred=-1.25D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 1.4270D+00 1.9156D-01 Trust test= 1.20D+00 RLast= 6.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00230 0.00417 0.00495 0.00584 0.00631 Eigenvalues --- 0.00639 0.00697 0.00990 0.01201 0.01257 Eigenvalues --- 0.01490 0.01571 0.01885 0.02104 0.02126 Eigenvalues --- 0.02667 0.02688 0.02851 0.03800 0.03970 Eigenvalues --- 0.04045 0.05395 0.05427 0.06832 0.06980 Eigenvalues --- 0.07014 0.07177 0.07230 0.07245 0.07258 Eigenvalues --- 0.07271 0.09268 0.09353 0.12816 0.12891 Eigenvalues --- 0.14346 0.15944 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16174 Eigenvalues --- 0.16378 0.20430 0.21796 0.21922 0.21950 Eigenvalues --- 0.22267 0.24516 0.24881 0.24935 0.25000 Eigenvalues --- 0.25000 0.27153 0.28081 0.30470 0.30987 Eigenvalues --- 0.31324 0.31380 0.31679 0.31734 0.32412 Eigenvalues --- 0.33745 0.33758 0.33760 0.33777 0.33808 Eigenvalues --- 0.33870 0.33879 0.33909 0.33941 0.33978 Eigenvalues --- 0.34189 0.34210 0.34296 0.34305 0.34481 Eigenvalues --- 0.34505 0.34677 0.34778 0.34999 0.35038 Eigenvalues --- 0.37841 0.40586 0.54607 0.56668 0.60171 Eigenvalues --- 0.92727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.33491237D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.80330 -1.80330 Iteration 1 RMS(Cart)= 0.06392302 RMS(Int)= 0.00103901 Iteration 2 RMS(Cart)= 0.00199386 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85419 0.00003 -0.00012 0.00023 0.00011 2.85429 R2 2.06837 0.00000 -0.00002 0.00002 -0.00000 2.06837 R3 2.07725 -0.00000 0.00001 0.00000 0.00001 2.07727 R4 2.07721 -0.00000 0.00008 -0.00005 0.00003 2.07724 R5 2.53674 0.00002 0.00047 -0.00032 0.00016 2.53689 R6 2.85272 -0.00001 0.00025 -0.00024 0.00001 2.85272 R7 2.84723 -0.00021 -0.00072 -0.00037 -0.00109 2.84614 R8 2.06270 0.00005 -0.00005 0.00022 0.00017 2.06287 R9 2.93998 -0.00005 -0.00008 -0.00013 -0.00021 2.93977 R10 2.07497 0.00010 0.00032 0.00014 0.00046 2.07542 R11 2.06916 -0.00003 0.00004 -0.00013 -0.00008 2.06907 R12 2.85792 0.00016 -0.00041 0.00093 0.00052 2.85844 R13 2.07503 -0.00003 -0.00010 -0.00002 -0.00012 2.07491 R14 2.06917 -0.00003 0.00059 -0.00042 0.00018 2.06935 R15 2.56403 0.00023 -0.00235 0.00215 -0.00019 2.56384 R16 2.84890 -0.00012 0.00019 -0.00056 -0.00037 2.84853 R17 2.73149 0.00026 0.00193 0.00018 0.00210 2.73360 R18 2.04973 0.00002 0.00218 -0.00238 -0.00021 2.04952 R19 2.56788 -0.00005 -0.00495 0.00482 -0.00013 2.56775 R20 2.05835 -0.00008 -0.00092 0.00038 -0.00054 2.05781 R21 2.79489 -0.00033 -0.00300 0.00244 -0.00056 2.79433 R22 2.05704 -0.00006 0.00087 -0.00094 -0.00007 2.05697 R23 2.87995 -0.00006 -0.00487 0.00263 -0.00224 2.87772 R24 2.31804 0.00041 0.00105 0.00004 0.00110 2.31914 R25 2.06306 -0.00012 0.00050 -0.00069 -0.00019 2.06287 R26 2.07397 0.00012 -0.00082 0.00090 0.00008 2.07404 R27 2.07386 0.00002 0.00008 0.00004 0.00012 2.07398 R28 2.06647 0.00001 0.00036 -0.00024 0.00012 2.06659 R29 2.07609 0.00001 0.00016 -0.00004 0.00011 2.07620 R30 2.07782 -0.00004 -0.00005 -0.00007 -0.00012 2.07770 R31 2.06460 -0.00003 -0.00023 0.00008 -0.00015 2.06445 R32 2.07684 -0.00002 0.00001 -0.00006 -0.00005 2.07679 R33 2.07649 0.00001 0.00010 -0.00002 0.00008 2.07657 A1 1.95375 0.00001 -0.00010 0.00020 0.00010 1.95384 A2 1.93941 -0.00000 -0.00010 0.00009 -0.00001 1.93940 A3 1.93936 0.00000 0.00019 -0.00015 0.00004 1.93940 A4 1.88572 -0.00000 0.00003 -0.00003 -0.00000 1.88572 A5 1.88550 -0.00001 -0.00002 -0.00006 -0.00008 1.88542 A6 1.85621 -0.00000 0.00001 -0.00006 -0.00005 1.85616 A7 2.10875 -0.00012 -0.00085 0.00006 -0.00078 2.10796 A8 1.99796 -0.00011 -0.00082 0.00001 -0.00081 1.99715 A9 2.17647 0.00023 0.00167 -0.00008 0.00159 2.17806 A10 2.23697 0.00030 0.00202 0.00026 0.00228 2.23925 A11 2.04549 -0.00010 -0.00051 -0.00012 -0.00063 2.04486 A12 2.00037 -0.00020 -0.00149 -0.00013 -0.00162 1.99876 A13 1.95972 -0.00006 -0.00018 -0.00005 -0.00022 1.95949 A14 1.90772 0.00003 0.00083 -0.00035 0.00048 1.90820 A15 1.94287 0.00005 0.00090 0.00009 0.00099 1.94386 A16 1.88397 -0.00001 -0.00027 -0.00030 -0.00057 1.88340 A17 1.91187 -0.00000 -0.00070 0.00032 -0.00038 1.91149 A18 1.85373 -0.00001 -0.00063 0.00029 -0.00034 1.85339 A19 1.97355 -0.00013 -0.00053 -0.00038 -0.00091 1.97264 A20 1.88808 0.00002 -0.00025 0.00008 -0.00017 1.88791 A21 1.89477 0.00003 0.00037 -0.00015 0.00021 1.89498 A22 1.90578 0.00005 0.00184 -0.00050 0.00134 1.90712 A23 1.94423 0.00007 -0.00130 0.00119 -0.00011 1.94412 A24 1.85275 -0.00004 -0.00009 -0.00025 -0.00034 1.85241 A25 2.17865 0.00028 -0.00451 0.00415 -0.00037 2.17827 A26 2.01401 -0.00017 0.00131 -0.00166 -0.00036 2.01365 A27 2.09043 -0.00010 0.00313 -0.00246 0.00067 2.09110 A28 2.18740 0.00033 -0.00008 0.00019 0.00010 2.18751 A29 2.07570 -0.00003 0.00182 -0.00028 0.00155 2.07725 A30 2.02008 -0.00031 -0.00174 0.00008 -0.00165 2.01842 A31 2.22377 -0.00056 -0.01420 0.01266 -0.00154 2.22223 A32 2.03893 0.00028 0.00609 -0.00640 -0.00031 2.03862 A33 2.02047 0.00028 0.00813 -0.00627 0.00186 2.02233 A34 2.21958 -0.00090 -0.02379 0.01870 -0.00509 2.21449 A35 2.05081 0.00051 0.01177 -0.00879 0.00298 2.05379 A36 2.01279 0.00039 0.01203 -0.00991 0.00211 2.01491 A37 2.01397 0.00015 0.00810 -0.00613 0.00193 2.01590 A38 2.16763 -0.00050 -0.00518 0.00513 -0.00009 2.16754 A39 2.10158 0.00036 -0.00271 0.00092 -0.00183 2.09975 A40 1.91346 -0.00010 0.00322 -0.00255 0.00067 1.91414 A41 1.92868 0.00005 -0.00709 0.00453 -0.00256 1.92612 A42 1.93191 0.00014 0.00111 0.00040 0.00150 1.93341 A43 1.90993 0.00002 0.00159 -0.00088 0.00071 1.91064 A44 1.91236 -0.00002 -0.00055 0.00023 -0.00032 1.91204 A45 1.86692 -0.00009 0.00170 -0.00172 -0.00003 1.86689 A46 1.95318 -0.00001 -0.00031 -0.00009 -0.00040 1.95278 A47 1.94495 -0.00006 -0.00080 0.00003 -0.00077 1.94418 A48 1.93104 -0.00000 0.00039 -0.00012 0.00028 1.93131 A49 1.88737 0.00003 0.00037 -0.00007 0.00030 1.88766 A50 1.88906 0.00003 0.00032 0.00023 0.00055 1.88961 A51 1.85449 0.00002 0.00007 0.00003 0.00011 1.85460 A52 1.97897 0.00005 0.00046 0.00006 0.00052 1.97949 A53 1.93245 -0.00002 -0.00012 -0.00008 -0.00020 1.93225 A54 1.92964 -0.00003 -0.00005 -0.00018 -0.00023 1.92941 A55 1.88258 -0.00002 -0.00010 -0.00006 -0.00016 1.88242 A56 1.87986 -0.00000 -0.00010 0.00016 0.00006 1.87992 A57 1.85516 0.00001 -0.00014 0.00012 -0.00002 1.85514 D1 -0.00657 0.00001 0.00156 0.00242 0.00398 -0.00259 D2 3.13032 0.00002 0.00207 0.00257 0.00464 3.13496 D3 2.10358 0.00002 0.00146 0.00257 0.00404 2.10762 D4 -1.04271 0.00002 0.00197 0.00273 0.00469 -1.03802 D5 -2.11641 0.00001 0.00153 0.00245 0.00399 -2.11242 D6 1.02049 0.00002 0.00204 0.00261 0.00464 1.02513 D7 -3.12414 -0.00002 -0.00157 0.00043 -0.00114 -3.12529 D8 -0.01272 -0.00000 -0.00064 0.00089 0.00025 -0.01247 D9 0.02265 -0.00002 -0.00212 0.00026 -0.00186 0.02079 D10 3.13408 -0.00001 -0.00119 0.00072 -0.00047 3.13361 D11 3.12314 0.00004 0.00372 0.00522 0.00894 3.13208 D12 -1.04132 0.00004 0.00383 0.00513 0.00896 -1.03236 D13 1.01000 0.00003 0.00356 0.00511 0.00867 1.01866 D14 -0.02337 0.00004 0.00424 0.00538 0.00962 -0.01374 D15 2.09536 0.00004 0.00435 0.00529 0.00964 2.10500 D16 -2.13650 0.00003 0.00408 0.00527 0.00935 -2.12716 D17 1.78748 0.00027 0.02926 0.03193 0.06118 1.84867 D18 -2.40555 0.00024 0.02936 0.03128 0.06065 -2.34490 D19 -0.36325 0.00028 0.02963 0.03148 0.06111 -0.30214 D20 -1.32460 0.00025 0.02833 0.03148 0.05981 -1.26479 D21 0.76555 0.00022 0.02844 0.03083 0.05927 0.82483 D22 2.80786 0.00026 0.02871 0.03103 0.05974 2.86759 D23 3.13628 -0.00002 0.01806 -0.02666 -0.00860 3.12767 D24 -1.03392 -0.00003 0.01987 -0.02748 -0.00762 -1.04153 D25 0.96943 -0.00004 0.01982 -0.02781 -0.00799 0.96144 D26 1.03234 -0.00002 0.01731 -0.02599 -0.00868 1.02366 D27 -3.13785 -0.00003 0.01912 -0.02682 -0.00769 3.13764 D28 -1.13450 -0.00004 0.01908 -0.02715 -0.00807 -1.14257 D29 -0.97887 -0.00000 0.01858 -0.02635 -0.00777 -0.98664 D30 1.13412 -0.00001 0.02039 -0.02717 -0.00678 1.12734 D31 3.13747 -0.00002 0.02034 -0.02750 -0.00716 3.13031 D32 -1.70685 0.00010 0.01421 0.01284 0.02704 -1.67981 D33 1.41945 0.00007 0.00760 0.01499 0.02260 1.44205 D34 2.47339 0.00012 0.01359 0.01334 0.02692 2.50031 D35 -0.68350 0.00009 0.00698 0.01549 0.02247 -0.66102 D36 0.43268 0.00009 0.01332 0.01325 0.02657 0.45925 D37 -2.72421 0.00007 0.00672 0.01540 0.02213 -2.70208 D38 -0.01399 -0.00003 -0.00740 0.00241 -0.00499 -0.01898 D39 3.12398 -0.00006 -0.00647 0.00095 -0.00551 3.11847 D40 -3.13966 -0.00000 -0.00051 0.00016 -0.00035 -3.14002 D41 -0.00169 -0.00003 0.00042 -0.00130 -0.00088 -0.00257 D42 -3.06359 -0.00002 -0.00139 -0.00679 -0.00817 -3.07176 D43 -0.94782 -0.00004 -0.00170 -0.00692 -0.00861 -0.95643 D44 1.11140 -0.00005 -0.00186 -0.00694 -0.00879 1.10261 D45 0.06354 -0.00004 -0.00769 -0.00469 -0.01238 0.05115 D46 2.17931 -0.00006 -0.00800 -0.00482 -0.01282 2.16648 D47 -2.04466 -0.00007 -0.00816 -0.00484 -0.01300 -2.05766 D48 3.12450 -0.00007 -0.00720 -0.00175 -0.00895 3.11555 D49 -0.01178 -0.00010 -0.01159 -0.00076 -0.01235 -0.02412 D50 -0.01358 -0.00005 -0.00811 -0.00033 -0.00844 -0.02202 D51 3.13334 -0.00007 -0.01251 0.00066 -0.01184 3.12149 D52 -0.00380 0.00001 -0.00474 0.00314 -0.00160 -0.00539 D53 3.14102 -0.00002 -0.00595 0.00266 -0.00329 3.13772 D54 3.13253 0.00003 -0.00039 0.00216 0.00177 3.13429 D55 -0.00584 0.00001 -0.00161 0.00168 0.00007 -0.00577 D56 -3.13324 -0.00002 -0.00324 -0.00923 -0.01247 3.13747 D57 0.01378 -0.00016 -0.02490 0.00735 -0.01755 -0.00377 D58 0.00519 0.00001 -0.00205 -0.00876 -0.01081 -0.00562 D59 -3.13097 -0.00013 -0.02371 0.00782 -0.01588 3.13633 D60 3.12206 -0.00004 -0.00887 0.01292 0.00405 3.12611 D61 -1.05454 -0.00005 -0.00932 0.01306 0.00374 -1.05080 D62 1.01040 -0.00004 -0.01100 0.01404 0.00304 1.01343 D63 -0.02474 0.00009 0.01188 -0.00296 0.00892 -0.01582 D64 2.08184 0.00008 0.01143 -0.00282 0.00861 2.09045 D65 -2.13641 0.00008 0.00975 -0.00184 0.00791 -2.12850 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.274886 0.001800 NO RMS Displacement 0.064306 0.001200 NO Predicted change in Energy=-6.865486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102583 0.006972 -0.009696 2 6 0 0.058311 0.028508 1.499928 3 6 0 1.182800 -0.099161 2.222039 4 6 0 1.332486 -0.120513 3.720544 5 6 0 1.628115 -1.548157 4.263235 6 6 0 1.800723 -1.586018 5.765499 7 6 0 2.994387 -1.545774 6.409118 8 6 0 4.289244 -1.483016 5.767299 9 6 0 5.505021 -1.413109 6.370058 10 6 0 5.774253 -1.379213 7.823642 11 6 0 7.243594 -1.305080 8.216739 12 1 0 7.331697 -1.269064 9.304206 13 1 0 7.785695 -2.179512 7.834529 14 1 0 7.719098 -0.417512 7.780130 15 8 0 4.902788 -1.407420 8.687274 16 1 0 6.384998 -1.376046 5.730448 17 1 0 4.298469 -1.490578 4.678420 18 1 0 3.008007 -1.556732 7.493538 19 6 0 0.522010 -1.648238 6.561241 20 1 0 0.709138 -1.602547 7.637735 21 1 0 -0.155376 -0.824812 6.296264 22 1 0 -0.024190 -2.577741 6.345550 23 1 0 0.793902 -2.202508 3.977740 24 1 0 2.512131 -1.940425 3.749643 25 1 0 2.167174 0.531112 4.011867 26 1 0 0.443218 0.282411 4.216200 27 1 0 2.116397 -0.229699 1.671580 28 6 0 -1.323314 0.206735 2.081502 29 1 0 -1.337386 0.210471 3.173863 30 1 0 -1.772127 1.148349 1.735516 31 1 0 -1.991535 -0.596549 1.741304 32 1 0 1.122378 -0.117241 -0.387314 33 1 0 -0.511571 -0.810979 -0.412320 34 1 0 -0.305362 0.936607 -0.431197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510427 0.000000 3 C 2.481687 1.342467 0.000000 4 C 3.929835 2.564539 1.506114 0.000000 5 C 4.796208 3.547678 2.542514 1.555660 0.000000 6 C 6.226892 4.882396 3.892132 2.559062 1.512622 7 C 7.209349 5.932878 4.786039 3.467234 2.543918 8 C 7.288474 6.196446 4.912628 3.845521 3.057459 9 C 8.479637 7.447354 6.133035 5.108893 4.414448 10 C 9.769878 8.639619 7.355129 6.176490 5.467677 11 C 10.972227 9.925840 8.609524 7.520650 6.871891 12 H 11.859053 10.746748 9.451704 8.275687 7.617095 13 H 11.195659 10.233033 8.912133 7.925166 7.146225 14 H 10.902884 9.916024 8.585856 7.573458 7.123692 15 O 10.033930 8.785714 7.572920 6.250727 5.505943 16 H 8.621527 7.739317 6.403299 5.580677 4.980991 17 H 6.467344 5.512655 4.204431 3.404652 2.703051 18 H 8.196657 6.865643 5.765814 4.370994 3.512696 19 C 6.789172 5.351951 4.654563 3.325714 2.552315 20 H 7.838473 6.384089 5.640416 4.234310 3.497817 21 H 6.365810 4.876336 4.349322 3.056813 2.799513 22 H 6.861922 5.502671 4.960195 3.843072 2.850647 23 H 4.610789 3.414393 2.767273 2.165855 1.097996 24 H 4.871437 3.867705 2.736959 2.168983 1.095050 25 H 4.550849 3.318094 2.137691 1.098266 2.162667 26 H 4.248540 2.755131 2.160846 1.094906 2.181094 27 H 2.634037 2.081310 1.091626 2.196517 2.948462 28 C 2.538936 1.509596 2.528622 3.137965 4.068235 29 H 3.499996 2.187039 2.711674 2.745291 3.615757 30 H 2.804111 2.158715 3.244160 3.897302 5.022166 31 H 2.795634 2.156579 3.248832 3.897835 4.513044 32 H 1.094535 2.171443 2.610114 4.113228 4.891921 33 H 1.099243 2.164763 3.212075 4.577975 5.194468 34 H 1.099228 2.164751 3.213580 4.586611 5.652440 6 7 8 9 10 6 C 0.000000 7 C 1.356723 0.000000 8 C 2.490652 1.446556 0.000000 9 C 3.757289 2.514441 1.358794 0.000000 10 C 4.479694 3.123504 2.538616 1.478695 0.000000 11 C 5.975981 4.623980 3.841823 2.538609 1.522822 12 H 6.573780 5.222104 4.670333 3.459294 2.151706 13 H 6.360268 5.038854 4.121131 2.816650 2.164831 14 H 6.360135 5.047331 4.117122 2.807428 2.170066 15 O 4.265146 2.975085 2.984695 2.394202 1.227235 16 H 4.589215 3.462029 2.098806 1.088501 2.180477 17 H 2.725727 2.167716 1.088944 2.079282 3.476027 18 H 2.108201 1.084561 2.151024 2.741882 2.791522 19 C 1.507376 2.479170 3.853530 4.992218 5.408519 20 H 2.167279 2.595204 4.041037 4.964211 5.073443 21 H 2.165056 3.233191 4.524122 5.691365 6.148230 22 H 2.156451 3.190737 4.487595 5.650588 6.102717 23 H 2.142389 3.344403 3.992193 5.342376 6.346075 24 H 2.166883 2.731506 2.727323 4.012734 5.249178 25 H 2.773401 3.277888 3.411954 4.525736 5.584799 26 H 2.781039 3.828787 4.507167 5.756366 6.647899 27 H 4.324283 4.994716 4.802809 5.912608 7.249080 28 C 5.152224 6.359409 6.923955 8.224462 9.266221 29 H 4.448784 5.684674 6.422831 7.724649 8.644243 30 H 6.040098 7.198646 7.740773 8.999830 10.020064 31 H 5.617332 6.895574 7.512832 8.848192 9.895194 32 H 6.361962 7.192816 7.055043 8.157751 9.521150 33 H 6.641750 7.704783 7.854116 9.086396 10.376200 34 H 7.014148 7.990023 8.086181 9.248718 10.510333 11 12 13 14 15 11 C 0.000000 12 H 1.091624 0.000000 13 H 1.097537 1.787451 0.000000 14 H 1.097501 1.788303 1.764097 0.000000 15 O 2.389822 2.509850 3.103941 3.120005 0.000000 16 H 2.631324 3.698571 2.652294 2.626748 3.307680 17 H 4.607372 5.536013 4.753567 4.740547 4.055000 18 H 4.304247 4.696336 4.830158 4.855341 2.244436 19 C 6.930954 7.351154 7.393553 7.402598 4.875369 20 H 6.566799 6.837151 7.102765 7.110846 4.327390 21 H 7.659219 8.080924 8.201345 8.023409 5.625067 22 H 7.611945 8.035879 7.960524 8.165974 5.579286 23 H 7.770008 8.484417 7.985018 8.099551 6.300382 24 H 6.537994 7.384587 6.674873 6.758447 5.511763 25 H 6.842703 7.610636 7.316283 6.776692 5.753339 26 H 8.047954 8.703220 8.547826 8.132031 6.537109 27 H 8.383538 9.302506 8.597944 8.290954 7.640089 28 C 10.645123 11.369022 11.034742 10.706506 9.219873 29 H 10.067805 10.720220 10.519715 10.179978 8.482631 30 H 11.371403 12.083401 11.816284 11.361014 9.970626 31 H 11.301367 12.023828 11.628731 11.436603 9.820168 32 H 10.625910 11.567536 10.781996 10.503048 9.914847 33 H 11.612381 12.495502 11.778286 11.619595 10.605358 34 H 11.696097 12.568521 11.979049 11.560774 10.759451 16 17 18 19 20 16 H 0.000000 17 H 2.339548 0.000000 18 H 3.813817 3.097509 0.000000 19 C 5.927810 4.222737 2.656639 0.000000 20 H 5.992031 4.653319 2.303843 1.093592 0.000000 21 H 6.587905 4.785122 3.460659 1.098679 1.775331 22 H 6.549818 4.758847 3.399199 1.099469 1.777222 23 H 5.917380 3.644144 4.204774 2.656241 3.709812 24 H 4.386481 2.063006 3.796033 3.457027 4.299094 25 H 4.937693 3.012297 4.145857 3.735698 4.452560 26 H 6.352021 4.268500 4.549895 3.038558 3.915442 27 H 6.000790 3.923307 6.037482 5.335082 6.281727 28 C 8.673989 6.421004 7.152643 5.187891 6.186768 29 H 8.287845 6.076192 6.376914 4.287946 5.234639 30 H 9.427128 7.244083 7.957510 6.030886 6.968522 31 H 9.310596 6.999292 7.681509 5.536764 6.563046 32 H 8.167421 6.134758 8.230161 7.140504 8.171800 33 H 9.252868 7.036616 8.685976 7.099285 8.180470 34 H 9.384836 7.293467 8.944081 7.500677 8.519635 21 22 23 24 25 21 H 0.000000 22 H 1.758522 0.000000 23 H 2.859149 2.533101 0.000000 24 H 3.852981 3.684811 1.753005 0.000000 25 H 3.528631 4.462412 3.059366 2.509233 0.000000 26 H 2.431240 3.596259 2.520847 3.072307 1.753747 27 H 5.186792 5.651673 3.310490 2.720576 2.461372 28 C 4.493595 5.255772 3.725960 4.701449 4.001879 29 H 3.495475 4.422466 3.318294 4.447094 3.617596 30 H 5.225674 6.179923 4.779154 5.652618 4.591389 31 H 4.916427 5.384668 3.916556 5.111011 4.870518 32 H 6.841310 7.259486 4.848704 4.729674 4.567795 33 H 6.718048 7.001985 4.786777 5.266911 5.343249 34 H 6.955848 7.638979 5.522785 5.804739 5.100851 26 27 28 29 30 26 H 0.000000 27 H 3.088182 0.000000 28 C 2.771876 3.491435 0.000000 29 H 2.064507 3.791994 1.092459 0.000000 30 H 3.436771 4.125981 1.098988 1.771287 0.000000 31 H 3.581299 4.124869 1.098873 1.769582 1.758648 32 H 4.670473 2.289053 3.490189 4.340486 3.806085 33 H 4.850806 3.403930 2.813150 3.819167 3.168779 34 H 4.752540 3.412749 2.807596 3.819529 2.625048 31 32 33 34 31 H 0.000000 32 H 3.802263 0.000000 33 H 2.621902 1.775300 0.000000 34 H 3.148573 1.775095 1.759811 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.307521 -1.610126 0.244069 2 6 0 -4.258146 -0.603023 -0.163295 3 6 0 -2.957102 -0.933676 -0.176310 4 6 0 -1.777306 -0.067350 -0.531189 5 6 0 -0.959888 0.357881 0.722240 6 6 0 0.240785 1.213186 0.383324 7 6 0 1.505676 0.746757 0.231029 8 6 0 1.913584 -0.632096 0.388827 9 6 0 3.159437 -1.147272 0.219225 10 6 0 4.379289 -0.409001 -0.172513 11 6 0 5.646069 -1.247012 -0.282026 12 1 0 6.480114 -0.613731 -0.590194 13 1 0 5.879036 -1.714828 0.683097 14 1 0 5.513904 -2.059364 -1.008060 15 8 0 4.412157 0.796087 -0.402269 16 1 0 3.291619 -2.215124 0.383700 17 1 0 1.140006 -1.343472 0.673992 18 1 0 2.294505 1.442248 -0.034140 19 6 0 -0.045852 2.679906 0.186467 20 1 0 0.845947 3.231462 -0.124056 21 1 0 -0.826670 2.837624 -0.570199 22 1 0 -0.422841 3.129620 1.116235 23 1 0 -1.626173 0.917683 1.391777 24 1 0 -0.666121 -0.543954 1.269534 25 1 0 -1.106083 -0.623167 -1.199556 26 1 0 -2.089200 0.824539 -1.084429 27 1 0 -2.697880 -1.948984 0.129633 28 6 0 -4.806546 0.751433 -0.542226 29 1 0 -4.033147 1.469401 -0.824788 30 1 0 -5.509277 0.664921 -1.382737 31 1 0 -5.375733 1.184263 0.292163 32 1 0 -4.866863 -2.577863 0.503512 33 1 0 -5.882474 -1.254461 1.110826 34 1 0 -6.034788 -1.773155 -0.563895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5736246 0.2059148 0.1872795 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 815.3668102753 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.004290 -0.000044 0.000406 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.617128884 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0099 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 0.000014024 0.000051764 -0.000052762 2 6 0.000089121 0.000337041 0.000128078 3 6 -0.000415996 -0.000283186 0.000289967 4 6 0.000211099 0.000230505 -0.000130268 5 6 0.000043999 0.000055044 -0.000336982 6 6 -0.000157645 -0.000041100 -0.000116113 7 6 0.000443777 0.000041089 -0.000040603 8 6 -0.000555870 -0.000084784 0.000084888 9 6 -0.000037163 0.000045560 0.000280697 10 6 -0.000225253 0.000407587 0.000647643 11 6 0.000364238 -0.000190056 -0.000240058 12 1 -0.000089385 -0.000034234 -0.000074626 13 1 0.000346822 0.000013781 0.000035590 14 1 -0.000002952 -0.000029318 -0.000036280 15 8 -0.000103392 -0.000107703 -0.000387124 16 1 -0.000079275 -0.000032234 0.000066557 17 1 0.000047994 -0.000000648 -0.000171040 18 1 -0.000067559 0.000057892 -0.000021842 19 6 0.000121717 -0.000158136 0.000087391 20 1 -0.000044925 0.000012782 -0.000020046 21 1 -0.000000572 0.000055946 -0.000024018 22 1 0.000003275 0.000049752 -0.000029106 23 1 0.000005891 0.000060463 0.000092590 24 1 0.000053440 -0.000071050 -0.000009343 25 1 0.000008852 0.000213010 0.000068819 26 1 -0.000007259 -0.000261369 -0.000006543 27 1 0.000081503 -0.000291364 0.000038419 28 6 -0.000030628 -0.000061138 -0.000091392 29 1 -0.000052436 0.000066731 -0.000024465 30 1 0.000025841 -0.000022976 0.000004128 31 1 0.000002682 -0.000021772 -0.000010896 32 1 -0.000000153 -0.000012371 -0.000012249 33 1 -0.000006876 0.000008090 0.000006449 34 1 0.000013066 -0.000003597 0.000004540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647643 RMS 0.000168545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622358 RMS 0.000146998 Search for a local minimum. Step number 7 out of a maximum of 165 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= -1.02D-04 DEPred=-6.87D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.4270D+00 5.1152D-01 Trust test= 1.48D+00 RLast= 1.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00148 0.00239 0.00494 0.00578 0.00631 Eigenvalues --- 0.00639 0.00701 0.01010 0.01201 0.01258 Eigenvalues --- 0.01507 0.01574 0.01888 0.02106 0.02134 Eigenvalues --- 0.02683 0.02688 0.02851 0.03796 0.03980 Eigenvalues --- 0.04049 0.05405 0.05437 0.06830 0.06979 Eigenvalues --- 0.07019 0.07177 0.07237 0.07251 0.07261 Eigenvalues --- 0.07302 0.09258 0.09356 0.12814 0.12890 Eigenvalues --- 0.14100 0.15950 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16050 0.16193 Eigenvalues --- 0.17033 0.20510 0.21654 0.21938 0.21966 Eigenvalues --- 0.22310 0.24715 0.24839 0.24981 0.25000 Eigenvalues --- 0.25318 0.27152 0.28743 0.30845 0.31319 Eigenvalues --- 0.31382 0.31493 0.31735 0.32186 0.33722 Eigenvalues --- 0.33757 0.33758 0.33767 0.33787 0.33808 Eigenvalues --- 0.33862 0.33881 0.33906 0.33983 0.34146 Eigenvalues --- 0.34179 0.34286 0.34305 0.34468 0.34502 Eigenvalues --- 0.34521 0.34676 0.34825 0.34993 0.36140 Eigenvalues --- 0.41055 0.42562 0.54827 0.56671 0.61808 Eigenvalues --- 0.93181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.46351335D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.23621 -0.29919 -0.93702 Iteration 1 RMS(Cart)= 0.09851138 RMS(Int)= 0.00258496 Iteration 2 RMS(Cart)= 0.00504061 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85429 0.00005 0.00007 0.00019 0.00026 2.85455 R2 2.06837 0.00000 -0.00002 0.00002 0.00001 2.06838 R3 2.07727 -0.00000 0.00002 -0.00002 0.00001 2.07728 R4 2.07724 -0.00001 0.00007 -0.00006 0.00002 2.07726 R5 2.53689 0.00001 0.00044 -0.00017 0.00027 2.53716 R6 2.85272 -0.00000 0.00014 -0.00009 0.00005 2.85277 R7 2.84614 -0.00026 -0.00172 -0.00033 -0.00205 2.84409 R8 2.06287 0.00008 0.00019 0.00023 0.00041 2.06329 R9 2.93977 -0.00011 -0.00030 -0.00026 -0.00056 2.93921 R10 2.07542 0.00015 0.00073 0.00022 0.00095 2.07637 R11 2.06907 -0.00009 -0.00008 -0.00024 -0.00032 2.06875 R12 2.85844 0.00003 0.00043 -0.00007 0.00036 2.85880 R13 2.07491 -0.00006 -0.00020 -0.00012 -0.00032 2.07459 R14 2.06935 0.00007 0.00053 0.00014 0.00067 2.07001 R15 2.56384 0.00011 -0.00146 0.00092 -0.00054 2.56329 R16 2.84853 -0.00006 -0.00036 0.00008 -0.00028 2.84824 R17 2.73360 -0.00039 0.00360 -0.00144 0.00216 2.73575 R18 2.04952 -0.00002 0.00087 -0.00131 -0.00043 2.04909 R19 2.56775 0.00029 -0.00273 0.00272 -0.00000 2.56775 R20 2.05781 0.00017 -0.00114 0.00087 -0.00028 2.05753 R21 2.79433 -0.00000 -0.00226 0.00134 -0.00092 2.79341 R22 2.05697 -0.00010 0.00037 -0.00054 -0.00017 2.05680 R23 2.87772 0.00050 -0.00530 0.00317 -0.00212 2.87560 R24 2.31914 -0.00020 0.00190 -0.00052 0.00139 2.32053 R25 2.06287 -0.00008 0.00003 -0.00024 -0.00021 2.06266 R26 2.07404 0.00015 -0.00033 0.00045 0.00012 2.07417 R27 2.07398 -0.00001 0.00019 -0.00004 0.00015 2.07413 R28 2.06659 -0.00003 0.00034 -0.00027 0.00007 2.06666 R29 2.07620 0.00005 0.00022 0.00010 0.00032 2.07652 R30 2.07770 -0.00004 -0.00018 -0.00004 -0.00022 2.07747 R31 2.06445 -0.00002 -0.00030 0.00004 -0.00026 2.06419 R32 2.07679 -0.00003 -0.00006 -0.00008 -0.00014 2.07665 R33 2.07657 0.00002 0.00015 -0.00000 0.00015 2.07672 A1 1.95384 0.00002 0.00006 0.00015 0.00021 1.95405 A2 1.93940 -0.00001 -0.00006 -0.00001 -0.00008 1.93932 A3 1.93940 -0.00000 0.00014 -0.00011 0.00003 1.93943 A4 1.88572 -0.00000 0.00001 -0.00002 -0.00001 1.88571 A5 1.88542 -0.00000 -0.00011 0.00000 -0.00011 1.88532 A6 1.85616 0.00000 -0.00006 -0.00001 -0.00007 1.85609 A7 2.10796 -0.00018 -0.00141 -0.00020 -0.00160 2.10636 A8 1.99715 -0.00018 -0.00143 -0.00023 -0.00166 1.99549 A9 2.17806 0.00035 0.00284 0.00043 0.00327 2.18133 A10 2.23925 0.00050 0.00387 0.00102 0.00489 2.24414 A11 2.04486 -0.00015 -0.00105 -0.00023 -0.00128 2.04358 A12 1.99876 -0.00034 -0.00277 -0.00075 -0.00353 1.99522 A13 1.95949 -0.00022 -0.00037 -0.00080 -0.00117 1.95832 A14 1.90820 0.00009 0.00102 0.00030 0.00132 1.90952 A15 1.94386 0.00009 0.00169 -0.00010 0.00158 1.94544 A16 1.88340 0.00004 -0.00085 0.00026 -0.00058 1.88281 A17 1.91149 0.00002 -0.00083 -0.00009 -0.00093 1.91056 A18 1.85339 -0.00001 -0.00075 0.00053 -0.00022 1.85316 A19 1.97264 -0.00014 -0.00140 -0.00038 -0.00178 1.97086 A20 1.88791 0.00007 -0.00034 0.00033 -0.00001 1.88789 A21 1.89498 0.00006 0.00046 0.00033 0.00079 1.89577 A22 1.90712 -0.00002 0.00261 -0.00126 0.00136 1.90847 A23 1.94412 0.00005 -0.00081 0.00062 -0.00019 1.94394 A24 1.85241 -0.00000 -0.00046 0.00040 -0.00006 1.85235 A25 2.17827 0.00007 -0.00280 0.00156 -0.00126 2.17701 A26 2.01365 -0.00003 0.00023 -0.00035 -0.00014 2.01350 A27 2.09110 -0.00004 0.00245 -0.00119 0.00125 2.09235 A28 2.18751 -0.00014 0.00009 -0.00225 -0.00216 2.18534 A29 2.07725 0.00000 0.00286 0.00033 0.00320 2.08045 A30 2.01842 0.00014 -0.00295 0.00191 -0.00104 2.01738 A31 2.22223 0.00028 -0.00928 0.00854 -0.00075 2.22149 A32 2.03862 -0.00009 0.00278 -0.00449 -0.00172 2.03690 A33 2.02233 -0.00019 0.00652 -0.00405 0.00246 2.02480 A34 2.21449 0.00062 -0.01866 0.01504 -0.00362 2.21087 A35 2.05379 -0.00031 0.00980 -0.00771 0.00209 2.05587 A36 2.01491 -0.00032 0.00886 -0.00733 0.00153 2.01643 A37 2.01590 -0.00034 0.00660 -0.00465 0.00190 2.01780 A38 2.16754 -0.00024 -0.00280 0.00292 0.00008 2.16762 A39 2.09975 0.00058 -0.00367 0.00173 -0.00198 2.09777 A40 1.91414 -0.00019 0.00251 -0.00200 0.00051 1.91465 A41 1.92612 0.00050 -0.00685 0.00485 -0.00200 1.92413 A42 1.93341 -0.00008 0.00243 -0.00095 0.00148 1.93490 A43 1.91064 -0.00011 0.00171 -0.00085 0.00086 1.91150 A44 1.91204 0.00007 -0.00068 0.00008 -0.00060 1.91143 A45 1.86689 -0.00018 0.00085 -0.00112 -0.00027 1.86662 A46 1.95278 0.00008 -0.00065 0.00045 -0.00020 1.95258 A47 1.94418 -0.00007 -0.00137 -0.00006 -0.00143 1.94274 A48 1.93131 -0.00001 0.00055 -0.00009 0.00045 1.93177 A49 1.88766 -0.00001 0.00056 -0.00022 0.00034 1.88800 A50 1.88961 0.00000 0.00084 0.00011 0.00095 1.89056 A51 1.85460 0.00001 0.00017 -0.00021 -0.00005 1.85455 A52 1.97949 0.00010 0.00089 0.00036 0.00124 1.98073 A53 1.93225 -0.00005 -0.00030 -0.00029 -0.00059 1.93166 A54 1.92941 -0.00003 -0.00031 -0.00004 -0.00035 1.92906 A55 1.88242 -0.00004 -0.00025 -0.00028 -0.00052 1.88190 A56 1.87992 -0.00000 0.00003 0.00019 0.00022 1.88014 A57 1.85514 0.00002 -0.00010 0.00005 -0.00005 1.85508 D1 -0.00259 0.00001 0.00573 0.00024 0.00597 0.00338 D2 3.13496 0.00001 0.00680 -0.00025 0.00655 3.14151 D3 2.10762 0.00001 0.00575 0.00031 0.00606 2.11367 D4 -1.03802 0.00001 0.00682 -0.00018 0.00664 -1.03138 D5 -2.11242 0.00001 0.00572 0.00022 0.00594 -2.10648 D6 1.02513 0.00001 0.00680 -0.00027 0.00652 1.03165 D7 -3.12529 -0.00004 -0.00223 -0.00101 -0.00324 -3.12853 D8 -0.01247 -0.00000 -0.00002 0.00059 0.00057 -0.01190 D9 0.02079 -0.00003 -0.00341 -0.00047 -0.00388 0.01691 D10 3.13361 0.00000 -0.00120 0.00114 -0.00006 3.13355 D11 3.13208 0.00004 0.01299 -0.00010 0.01289 -3.13821 D12 -1.03236 0.00002 0.01307 -0.00042 0.01265 -1.01971 D13 1.01866 -0.00000 0.01256 -0.00056 0.01200 1.03067 D14 -0.01374 0.00004 0.01410 -0.00061 0.01349 -0.00026 D15 2.10500 0.00002 0.01418 -0.00093 0.01325 2.11825 D16 -2.12716 -0.00001 0.01367 -0.00108 0.01260 -2.11456 D17 1.84867 0.00020 0.09084 0.00461 0.09544 1.94411 D18 -2.34490 0.00017 0.09023 0.00462 0.09485 -2.25005 D19 -0.30214 0.00026 0.09094 0.00540 0.09634 -0.20580 D20 -1.26479 0.00016 0.08866 0.00303 0.09169 -1.17310 D21 0.82483 0.00013 0.08805 0.00305 0.09110 0.91593 D22 2.86759 0.00022 0.08876 0.00382 0.09259 2.96018 D23 3.12767 0.00005 -0.00125 0.00328 0.00203 3.12970 D24 -1.04153 -0.00002 0.00091 0.00169 0.00259 -1.03894 D25 0.96144 0.00004 0.00042 0.00249 0.00292 0.96436 D26 1.02366 0.00004 -0.00174 0.00323 0.00149 1.02515 D27 3.13764 -0.00003 0.00042 0.00163 0.00206 3.13970 D28 -1.14257 0.00003 -0.00006 0.00244 0.00238 -1.14018 D29 -0.98664 0.00002 0.00005 0.00251 0.00256 -0.98409 D30 1.12734 -0.00005 0.00221 0.00091 0.00312 1.13046 D31 3.13031 0.00001 0.00173 0.00172 0.00345 3.13376 D32 -1.67981 0.00005 0.04081 -0.00074 0.04007 -1.63974 D33 1.44205 0.00003 0.03189 0.00028 0.03217 1.47422 D34 2.50031 0.00007 0.04034 -0.00003 0.04030 2.54061 D35 -0.66102 0.00004 0.03141 0.00099 0.03241 -0.62862 D36 0.45925 0.00006 0.03977 -0.00011 0.03965 0.49890 D37 -2.70208 0.00003 0.03084 0.00090 0.03176 -2.67032 D38 -0.01898 0.00000 -0.01002 0.00270 -0.00732 -0.02629 D39 3.11847 -0.00004 -0.01018 0.00088 -0.00930 3.10917 D40 -3.14002 0.00003 -0.00070 0.00163 0.00093 -3.13909 D41 -0.00257 -0.00002 -0.00086 -0.00019 -0.00105 -0.00362 D42 -3.07176 0.00002 -0.01082 0.00186 -0.00895 -3.08071 D43 -0.95643 0.00001 -0.01152 0.00185 -0.00967 -0.96610 D44 1.10261 -0.00003 -0.01183 0.00148 -0.01034 1.09227 D45 0.05115 -0.00000 -0.01930 0.00285 -0.01646 0.03469 D46 2.16648 -0.00002 -0.02001 0.00284 -0.01718 2.14930 D47 -2.05766 -0.00006 -0.02031 0.00247 -0.01785 -2.07552 D48 3.11555 -0.00003 -0.01480 0.00251 -0.01230 3.10325 D49 -0.02412 -0.00001 -0.02128 0.00517 -0.01611 -0.04024 D50 -0.02202 0.00001 -0.01466 0.00427 -0.01039 -0.03241 D51 3.12149 0.00003 -0.02114 0.00693 -0.01420 3.10729 D52 -0.00539 0.00005 -0.00444 0.00390 -0.00054 -0.00594 D53 3.13772 0.00001 -0.00717 0.00308 -0.00409 3.13363 D54 3.13429 0.00003 0.00198 0.00126 0.00325 3.13754 D55 -0.00577 -0.00001 -0.00075 0.00044 -0.00030 -0.00608 D56 3.13747 -0.00005 -0.01710 0.00024 -0.01686 3.12061 D57 -0.00377 0.00003 -0.03464 0.01619 -0.01845 -0.02222 D58 -0.00562 -0.00001 -0.01442 0.00104 -0.01338 -0.01900 D59 3.13633 0.00007 -0.03195 0.01699 -0.01497 3.12136 D60 3.12611 -0.00000 0.00040 0.00655 0.00696 3.13307 D61 -1.05080 0.00006 -0.00021 0.00729 0.00708 -1.04372 D62 1.01343 0.00010 -0.00196 0.00838 0.00642 1.01985 D63 -0.01582 -0.00008 0.01720 -0.00872 0.00848 -0.00734 D64 2.09045 -0.00002 0.01659 -0.00798 0.00860 2.09905 D65 -2.12850 0.00002 0.01484 -0.00690 0.00794 -2.12056 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.444599 0.001800 NO RMS Displacement 0.099998 0.001200 NO Predicted change in Energy=-6.905679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109776 0.005889 -0.002891 2 6 0 0.069398 0.050602 1.506471 3 6 0 1.176189 -0.185743 2.228795 4 6 0 1.334391 -0.202549 3.725393 5 6 0 1.616013 -1.631722 4.270660 6 6 0 1.794197 -1.664827 5.772578 7 6 0 2.988712 -1.590451 6.410951 8 6 0 4.278685 -1.499233 5.760197 9 6 0 5.494416 -1.381560 6.355568 10 6 0 5.763587 -1.313814 7.807484 11 6 0 7.230059 -1.211039 8.200507 12 1 0 7.316937 -1.158496 9.287288 13 1 0 7.784560 -2.082796 7.829968 14 1 0 7.693529 -0.322823 7.752231 15 8 0 4.892366 -1.334695 8.672614 16 1 0 6.371555 -1.332477 5.713027 17 1 0 4.280913 -1.529447 4.671821 18 1 0 3.010160 -1.592024 7.495069 19 6 0 0.519616 -1.752948 6.572208 20 1 0 0.710047 -1.711580 7.648334 21 1 0 -0.170569 -0.937600 6.314680 22 1 0 -0.013414 -2.688714 6.351315 23 1 0 0.773601 -2.277329 3.990028 24 1 0 2.494080 -2.035923 3.755363 25 1 0 2.179066 0.439748 4.010481 26 1 0 0.453470 0.211918 4.226031 27 1 0 2.089178 -0.419529 1.677504 28 6 0 -1.286516 0.379377 2.082981 29 1 0 -1.299249 0.411366 3.174758 30 1 0 -1.639553 1.352356 1.713803 31 1 0 -2.031921 -0.361277 1.761263 32 1 0 1.109132 -0.235193 -0.378633 33 1 0 -0.591683 -0.743745 -0.395760 34 1 0 -0.192971 0.969798 -0.435960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510564 0.000000 3 C 2.480802 1.342609 0.000000 4 C 3.929787 2.566692 1.505030 0.000000 5 C 4.818065 3.586498 2.540376 1.555365 0.000000 6 C 6.243765 4.910936 3.889475 2.557468 1.512813 7 C 7.209295 5.938802 4.769578 3.446052 2.543001 8 C 7.270376 6.181769 4.880731 3.806663 3.053866 9 C 8.446855 7.415906 6.091578 5.060998 4.410379 10 C 9.731862 8.601639 7.310167 6.125043 5.460088 11 C 10.930465 9.883164 8.565157 7.470114 6.865726 12 H 11.815514 10.701862 9.406240 8.224315 7.608616 13 H 11.163269 10.201065 8.868062 7.873217 7.136044 14 H 10.851879 9.862877 8.544171 7.527850 7.125360 15 O 9.996735 8.748353 7.526810 6.198059 5.495445 16 H 8.583287 7.702286 6.359772 5.531767 4.978469 17 H 6.450470 5.500260 4.172916 3.367250 2.696865 18 H 8.196642 6.870925 5.751062 4.353079 3.513124 19 C 6.818607 5.396034 4.663953 3.342447 2.552236 20 H 7.864557 6.421697 5.649501 4.249287 3.497975 21 H 6.393783 4.914570 4.367321 3.083765 2.802088 22 H 6.903042 5.566257 4.967412 3.859153 2.846294 23 H 4.647273 3.476092 2.763829 2.165463 1.097825 24 H 4.896772 3.910266 2.736862 2.169570 1.095404 25 H 4.536226 3.297302 2.138085 1.098770 2.162339 26 H 4.247864 2.751279 2.160881 1.094734 2.180024 27 H 2.631110 2.080815 1.091845 2.193315 2.901336 28 C 2.537712 1.509621 2.530916 3.147270 4.153929 29 H 3.499602 2.187813 2.716464 2.759737 3.724776 30 H 2.796456 2.158255 3.249518 3.912616 5.103033 31 H 2.798913 2.156410 3.246747 3.900648 4.606357 32 H 1.094539 2.171715 2.608759 4.110333 4.880896 33 H 1.099247 2.164832 3.213258 4.581108 5.238120 34 H 1.099238 2.164901 3.211042 4.585203 5.673852 6 7 8 9 10 6 C 0.000000 7 C 1.356436 0.000000 8 C 2.490031 1.447699 0.000000 9 C 3.756560 2.515006 1.358793 0.000000 10 C 4.474384 3.118776 2.535882 1.478209 0.000000 11 C 5.970708 4.619035 3.840414 2.538765 1.521700 12 H 6.565837 5.214732 4.667703 3.459236 2.151009 13 H 6.347598 5.025552 4.112865 2.812533 2.162446 14 H 6.365699 5.053832 4.124718 2.812061 2.170206 15 O 4.256507 2.967226 2.980914 2.394443 1.227970 16 H 4.589795 3.463709 2.100033 1.088412 2.180992 17 H 2.722820 2.167504 1.088797 2.080737 3.475227 18 H 2.109702 1.084331 2.151173 2.741220 2.785025 19 C 1.507226 2.479686 3.854132 4.993345 5.405365 20 H 2.167032 2.595786 4.042936 4.966925 5.071668 21 H 2.164033 3.227466 4.518710 5.682502 6.130596 22 H 2.156557 3.197264 4.492928 5.660819 6.114288 23 H 2.143422 3.352520 4.003067 5.355771 6.356202 24 H 2.167188 2.737746 2.737190 4.023839 5.256501 25 H 2.771704 3.246458 3.351052 4.450634 5.508267 26 H 2.776964 3.801298 4.462507 5.699583 6.584224 27 H 4.290385 4.958401 4.756898 5.865615 7.202616 28 C 5.223283 6.394460 6.929831 8.205909 9.238007 29 H 4.541877 5.732959 6.438030 7.712718 8.621023 30 H 6.112911 7.221091 7.715595 8.939452 9.952281 31 H 5.694652 6.952498 7.557127 8.876619 9.911310 32 H 6.352210 7.174120 7.023468 8.117533 9.478391 33 H 6.677515 7.737406 7.885877 9.111962 10.392673 34 H 7.031075 7.972338 8.030204 9.165157 10.423523 11 12 13 14 15 11 C 0.000000 12 H 1.091513 0.000000 13 H 1.097602 1.787954 0.000000 14 H 1.097581 1.787895 1.764039 0.000000 15 O 2.388092 2.507472 3.103947 3.117291 0.000000 16 H 2.634261 3.701264 2.653488 2.631609 3.308649 17 H 4.609823 5.536929 4.749277 4.752980 4.051931 18 H 4.295386 4.684904 4.811227 4.859110 2.235068 19 C 6.926403 7.343609 7.380390 7.409638 4.869043 20 H 6.562468 6.829573 7.086574 7.120988 4.322382 21 H 7.642016 8.059028 8.178731 8.018014 5.599183 22 H 7.620429 8.043355 7.960022 8.182724 5.593610 23 H 7.781450 8.492821 7.996032 8.115398 6.307091 24 H 6.547460 7.391347 6.677858 6.778196 5.515691 25 H 6.767122 7.536365 7.236938 6.707571 5.678567 26 H 7.983948 8.637218 8.485220 8.070842 6.470542 27 H 8.342943 9.261983 8.547318 8.265616 7.591241 28 C 10.605922 11.326363 11.017013 10.643058 9.194557 29 H 10.031921 10.680175 10.507493 10.117428 8.462342 30 H 11.283543 11.995031 11.748261 11.241675 9.915203 31 H 11.312393 12.028206 11.668595 11.422677 9.831585 32 H 10.583934 11.524728 10.740396 10.462931 9.871516 33 H 11.631587 12.509185 11.815969 11.628056 10.614114 34 H 11.595084 12.468757 11.886332 11.441775 10.683513 16 17 18 19 20 16 H 0.000000 17 H 2.343863 0.000000 18 H 3.813400 3.096684 0.000000 19 C 5.929602 4.220044 2.660898 0.000000 20 H 5.995149 4.652298 2.308312 1.093627 0.000000 21 H 6.581588 4.781731 3.455232 1.098849 1.775715 22 H 6.558554 4.754560 3.413635 1.099352 1.777764 23 H 5.932838 3.650398 4.213924 2.647100 3.702339 24 H 4.400239 2.071035 3.801155 3.451550 4.294553 25 H 4.859672 2.955141 4.118394 3.758209 4.474394 26 H 6.294446 4.228522 4.525205 3.060984 3.934188 27 H 5.954634 3.873184 6.005581 5.310335 6.262763 28 C 8.646024 6.429772 7.185996 5.287919 6.271484 29 H 8.265896 6.094765 6.422590 4.419863 5.343879 30 H 9.347726 7.218489 7.981995 6.157030 7.080040 31 H 9.336920 7.048960 7.733941 5.620701 6.633197 32 H 8.124374 6.102654 8.212800 7.138999 8.171364 33 H 9.281734 7.073889 8.715391 7.127837 8.206013 34 H 9.284585 7.235419 8.928840 7.552188 8.565105 21 22 23 24 25 21 H 0.000000 22 H 1.758534 0.000000 23 H 2.844352 2.522757 0.000000 24 H 3.854447 3.667782 1.753109 0.000000 25 H 3.567520 4.480373 3.059127 2.508638 0.000000 26 H 2.464400 3.626083 2.520819 3.072198 1.753867 27 H 5.184423 5.604873 3.244985 2.663489 2.487813 28 C 4.570234 5.408572 3.865100 4.787843 3.966000 29 H 3.598990 4.621080 3.491483 4.551446 3.577417 30 H 5.345079 6.362475 4.917227 5.721479 4.548564 31 H 4.952816 5.528102 4.063200 5.221643 4.840768 32 H 6.850653 7.250660 4.834057 4.717058 4.567781 33 H 6.726434 7.045588 4.842625 5.331368 5.337852 34 H 7.014969 7.712590 5.573819 5.815650 5.067381 26 27 28 29 30 26 H 0.000000 27 H 3.093421 0.000000 28 C 2.765548 3.492559 0.000000 29 H 2.053528 3.796524 1.092320 0.000000 30 H 3.463038 4.128478 1.098916 1.770779 0.000000 31 H 3.546942 4.122362 1.098954 1.769677 1.758620 32 H 4.672551 2.285207 3.489465 4.341075 3.801825 33 H 4.833900 3.404491 2.808621 3.818839 3.153082 34 H 4.767224 3.406635 2.808825 3.817457 2.619243 31 32 33 34 31 H 0.000000 32 H 3.802797 0.000000 33 H 2.621701 1.775301 0.000000 34 H 3.159317 1.775038 1.759777 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.297812 -1.601246 0.265820 2 6 0 -4.247696 -0.612790 -0.183638 3 6 0 -2.941674 -0.907131 -0.082312 4 6 0 -1.756519 -0.058572 -0.457105 5 6 0 -0.949410 0.406762 0.788368 6 6 0 0.255667 1.247759 0.429040 7 6 0 1.511993 0.765281 0.259395 8 6 0 1.904092 -0.618502 0.424422 9 6 0 3.137094 -1.153881 0.225945 10 6 0 4.352047 -0.434375 -0.211435 11 6 0 5.611885 -1.280080 -0.326155 12 1 0 6.443361 -0.657935 -0.662282 13 1 0 5.858292 -1.728133 0.645062 14 1 0 5.464276 -2.107501 -1.032037 15 8 0 4.386650 0.764262 -0.475977 16 1 0 3.262003 -2.220316 0.404150 17 1 0 1.128334 -1.312009 0.744932 18 1 0 2.305726 1.445858 -0.027968 19 6 0 -0.019520 2.715133 0.222123 20 1 0 0.876216 3.257054 -0.094101 21 1 0 -0.800273 2.872150 -0.535003 22 1 0 -0.392379 3.174673 1.148607 23 1 0 -1.620393 0.989400 1.432988 24 1 0 -0.661236 -0.476630 1.368441 25 1 0 -1.080281 -0.639263 -1.099597 26 1 0 -2.058772 0.815191 -1.043300 27 1 0 -2.682473 -1.877588 0.345654 28 6 0 -4.803798 0.677120 -0.736668 29 1 0 -4.032992 1.380111 -1.060435 30 1 0 -5.461104 0.479864 -1.594954 31 1 0 -5.423644 1.183677 0.016254 32 1 0 -4.852815 -2.520672 0.659073 33 1 0 -5.937596 -1.170553 1.049097 34 1 0 -5.965527 -1.874335 -0.563579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5263254 0.2069627 0.1884824 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 815.3951151282 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999962 0.008653 -0.000013 0.000732 Ang= 1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.617197553 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0099 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 0.000012863 0.000012041 -0.000112943 2 6 0.000194807 0.000194392 0.000163883 3 6 -0.000570416 -0.000252362 0.000052881 4 6 0.000205580 0.000200726 0.000089570 5 6 -0.000053252 0.000061706 -0.000498768 6 6 -0.000383772 0.000031269 -0.000136739 7 6 0.001328110 0.000001492 -0.000499768 8 6 -0.001223248 -0.000179418 0.000349298 9 6 -0.000395291 -0.000140742 0.000335401 10 6 -0.000963573 0.000931138 0.001669997 11 6 0.000913042 -0.000382093 -0.000498924 12 1 -0.000116320 -0.000067032 -0.000028723 13 1 0.000518925 0.000084001 0.000155766 14 1 -0.000094276 -0.000040087 -0.000100879 15 8 0.000412587 -0.000323404 -0.001031329 16 1 -0.000080670 -0.000094098 0.000028637 17 1 0.000228330 0.000134603 -0.000306311 18 1 -0.000333616 0.000059212 0.000056785 19 6 0.000227309 -0.000086609 0.000119044 20 1 -0.000107640 0.000047151 -0.000031421 21 1 -0.000031393 0.000018205 -0.000027878 22 1 0.000014679 0.000019084 0.000017513 23 1 0.000043650 -0.000023872 0.000166607 24 1 0.000074832 0.000016187 0.000041526 25 1 0.000060370 0.000117256 0.000032902 26 1 -0.000062470 -0.000156898 -0.000001836 27 1 0.000096116 -0.000105219 -0.000000247 28 6 0.000007636 -0.000110318 -0.000069607 29 1 0.000028414 0.000049734 0.000051801 30 1 0.000054741 -0.000005096 0.000042011 31 1 -0.000003914 0.000005092 -0.000039667 32 1 -0.000001609 -0.000005491 -0.000009325 33 1 -0.000001853 0.000001390 0.000002833 34 1 0.000001324 -0.000011938 0.000017906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669997 RMS 0.000356856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001588779 RMS 0.000273737 Search for a local minimum. Step number 8 out of a maximum of 165 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 4 5 6 7 8 DE= -6.87D-05 DEPred=-6.91D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.4270D+00 7.6755D-01 Trust test= 9.94D-01 RLast= 2.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00137 0.00239 0.00494 0.00579 0.00631 Eigenvalues --- 0.00640 0.00705 0.01017 0.01207 0.01259 Eigenvalues --- 0.01518 0.01580 0.01888 0.02109 0.02135 Eigenvalues --- 0.02676 0.02691 0.02851 0.03755 0.03990 Eigenvalues --- 0.04059 0.05410 0.05443 0.06824 0.06978 Eigenvalues --- 0.07024 0.07177 0.07230 0.07254 0.07265 Eigenvalues --- 0.07297 0.09242 0.09349 0.12805 0.12877 Eigenvalues --- 0.13999 0.15979 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16014 0.16056 0.16206 Eigenvalues --- 0.17191 0.20344 0.21839 0.21947 0.22004 Eigenvalues --- 0.22311 0.24710 0.24971 0.24999 0.25086 Eigenvalues --- 0.25407 0.27155 0.28719 0.30801 0.31315 Eigenvalues --- 0.31377 0.31590 0.31713 0.32669 0.33737 Eigenvalues --- 0.33758 0.33759 0.33773 0.33788 0.33808 Eigenvalues --- 0.33870 0.33883 0.33905 0.34020 0.34139 Eigenvalues --- 0.34206 0.34257 0.34305 0.34434 0.34489 Eigenvalues --- 0.34517 0.34682 0.34822 0.35002 0.35479 Eigenvalues --- 0.40633 0.42544 0.54848 0.56759 0.62241 Eigenvalues --- 0.93745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-5.04750175D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78599 -1.47598 0.73256 -0.04257 Iteration 1 RMS(Cart)= 0.03442064 RMS(Int)= 0.00035531 Iteration 2 RMS(Cart)= 0.00064911 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85455 0.00010 0.00013 0.00028 0.00041 2.85496 R2 2.06838 0.00000 0.00001 -0.00001 0.00000 2.06838 R3 2.07728 -0.00000 -0.00000 0.00002 0.00001 2.07729 R4 2.07726 -0.00002 -0.00000 -0.00004 -0.00004 2.07722 R5 2.53716 -0.00024 0.00011 -0.00064 -0.00053 2.53664 R6 2.85277 -0.00010 0.00004 -0.00047 -0.00043 2.85234 R7 2.84409 -0.00008 -0.00088 0.00042 -0.00046 2.84363 R8 2.06329 0.00010 0.00021 0.00016 0.00036 2.06365 R9 2.93921 -0.00014 -0.00029 -0.00030 -0.00060 2.93862 R10 2.07637 0.00012 0.00044 0.00005 0.00049 2.07687 R11 2.06875 -0.00001 -0.00020 0.00030 0.00010 2.06885 R12 2.85880 0.00006 -0.00009 0.00038 0.00029 2.85910 R13 2.07459 -0.00006 -0.00017 -0.00005 -0.00022 2.07437 R14 2.07001 0.00003 0.00042 -0.00020 0.00022 2.07023 R15 2.56329 0.00023 -0.00035 0.00054 0.00019 2.56348 R16 2.84824 -0.00005 0.00004 -0.00014 -0.00010 2.84814 R17 2.73575 -0.00097 0.00029 -0.00185 -0.00156 2.73420 R18 2.04909 0.00005 -0.00015 0.00036 0.00021 2.04930 R19 2.56775 0.00040 -0.00003 0.00026 0.00023 2.56797 R20 2.05753 0.00030 0.00013 0.00044 0.00057 2.05810 R21 2.79341 0.00029 -0.00040 0.00070 0.00029 2.79370 R22 2.05680 -0.00009 -0.00006 -0.00002 -0.00009 2.05671 R23 2.87560 0.00103 -0.00024 0.00244 0.00220 2.87780 R24 2.32053 -0.00101 0.00036 -0.00102 -0.00066 2.31986 R25 2.06266 -0.00004 -0.00002 -0.00000 -0.00002 2.06264 R26 2.07417 0.00014 0.00002 0.00018 0.00021 2.07437 R27 2.07413 -0.00003 0.00004 -0.00008 -0.00004 2.07409 R28 2.06666 -0.00005 -0.00002 -0.00007 -0.00010 2.06656 R29 2.07652 0.00004 0.00018 -0.00001 0.00017 2.07669 R30 2.07747 -0.00003 -0.00009 -0.00001 -0.00010 2.07737 R31 2.06419 0.00005 -0.00011 0.00028 0.00017 2.06436 R32 2.07665 -0.00004 -0.00007 -0.00005 -0.00012 2.07653 R33 2.07672 0.00001 0.00007 -0.00001 0.00006 2.07678 A1 1.95405 0.00002 0.00010 0.00006 0.00016 1.95421 A2 1.93932 -0.00001 -0.00005 0.00004 -0.00002 1.93930 A3 1.93943 -0.00002 0.00000 -0.00015 -0.00014 1.93929 A4 1.88571 -0.00000 -0.00000 0.00000 -0.00000 1.88571 A5 1.88532 0.00000 -0.00003 0.00006 0.00003 1.88535 A6 1.85609 0.00001 -0.00002 -0.00001 -0.00003 1.85606 A7 2.10636 0.00003 -0.00074 0.00096 0.00022 2.10658 A8 1.99549 0.00002 -0.00077 0.00087 0.00010 1.99559 A9 2.18133 -0.00005 0.00151 -0.00183 -0.00032 2.18101 A10 2.24414 0.00015 0.00231 -0.00151 0.00080 2.24495 A11 2.04358 -0.00001 -0.00058 0.00064 0.00006 2.04364 A12 1.99522 -0.00013 -0.00169 0.00092 -0.00078 1.99445 A13 1.95832 -0.00022 -0.00077 -0.00026 -0.00103 1.95729 A14 1.90952 0.00010 0.00073 0.00058 0.00131 1.91083 A15 1.94544 0.00005 0.00058 -0.00066 -0.00008 1.94536 A16 1.88281 0.00005 -0.00007 0.00038 0.00031 1.88313 A17 1.91056 0.00002 -0.00048 -0.00042 -0.00091 1.90965 A18 1.85316 0.00000 0.00005 0.00046 0.00051 1.85367 A19 1.97086 -0.00007 -0.00078 0.00003 -0.00075 1.97012 A20 1.88789 0.00013 0.00010 0.00076 0.00086 1.88875 A21 1.89577 0.00003 0.00048 0.00009 0.00057 1.89634 A22 1.90847 -0.00012 0.00019 -0.00116 -0.00097 1.90750 A23 1.94394 0.00003 -0.00010 -0.00000 -0.00011 1.94383 A24 1.85235 0.00002 0.00018 0.00033 0.00051 1.85286 A25 2.17701 0.00009 -0.00084 0.00071 -0.00014 2.17687 A26 2.01350 0.00002 0.00017 -0.00001 0.00016 2.01366 A27 2.09235 -0.00012 0.00059 -0.00060 -0.00001 2.09234 A28 2.18534 -0.00013 -0.00177 0.00090 -0.00087 2.18447 A29 2.08045 -0.00027 0.00149 -0.00238 -0.00090 2.07955 A30 2.01738 0.00040 0.00028 0.00149 0.00177 2.01915 A31 2.22149 0.00078 0.00014 0.00151 0.00165 2.22313 A32 2.03690 -0.00015 -0.00099 0.00106 0.00007 2.03697 A33 2.02480 -0.00064 0.00084 -0.00256 -0.00171 2.02308 A34 2.21087 0.00159 0.00011 0.00360 0.00371 2.21458 A35 2.05587 -0.00083 -0.00014 -0.00195 -0.00209 2.05378 A36 2.01643 -0.00076 0.00003 -0.00165 -0.00162 2.01481 A37 2.01780 -0.00074 0.00035 -0.00184 -0.00148 2.01632 A38 2.16762 -0.00017 0.00000 -0.00089 -0.00089 2.16673 A39 2.09777 0.00091 -0.00036 0.00273 0.00237 2.10014 A40 1.91465 -0.00028 0.00001 -0.00119 -0.00118 1.91347 A41 1.92413 0.00086 0.00003 0.00385 0.00388 1.92800 A42 1.93490 -0.00028 0.00016 -0.00160 -0.00145 1.93345 A43 1.91150 -0.00022 0.00022 -0.00075 -0.00053 1.91097 A44 1.91143 0.00015 -0.00027 0.00026 -0.00001 1.91142 A45 1.86662 -0.00024 -0.00015 -0.00055 -0.00070 1.86592 A46 1.95258 0.00015 0.00011 0.00064 0.00075 1.95334 A47 1.94274 -0.00004 -0.00061 -0.00001 -0.00062 1.94212 A48 1.93177 -0.00001 0.00017 -0.00002 0.00016 1.93193 A49 1.88800 -0.00006 0.00007 -0.00032 -0.00025 1.88775 A50 1.89056 -0.00004 0.00038 -0.00022 0.00016 1.89071 A51 1.85455 -0.00001 -0.00011 -0.00013 -0.00024 1.85431 A52 1.98073 -0.00002 0.00063 -0.00101 -0.00038 1.98035 A53 1.93166 -0.00004 -0.00033 -0.00012 -0.00045 1.93121 A54 1.92906 0.00001 -0.00012 0.00041 0.00029 1.92935 A55 1.88190 -0.00001 -0.00031 -0.00011 -0.00042 1.88148 A56 1.88014 0.00005 0.00013 0.00059 0.00071 1.88085 A57 1.85508 0.00003 -0.00003 0.00033 0.00030 1.85539 D1 0.00338 0.00000 0.00199 -0.00014 0.00185 0.00523 D2 3.14151 0.00000 0.00200 0.00005 0.00205 -3.13962 D3 2.11367 0.00001 0.00201 -0.00007 0.00194 2.11562 D4 -1.03138 0.00000 0.00203 0.00012 0.00215 -1.02924 D5 -2.10648 -0.00000 0.00196 -0.00015 0.00180 -2.10468 D6 1.03165 -0.00000 0.00197 0.00003 0.00200 1.03365 D7 -3.12853 -0.00005 -0.00180 -0.00126 -0.00306 -3.13159 D8 -0.01190 0.00001 0.00026 0.00149 0.00175 -0.01014 D9 0.01691 -0.00004 -0.00181 -0.00147 -0.00328 0.01363 D10 3.13355 0.00002 0.00025 0.00128 0.00153 3.13508 D11 -3.13821 0.00003 0.00405 -0.00265 0.00140 -3.13681 D12 -1.01971 -0.00004 0.00385 -0.00360 0.00026 -1.01945 D13 1.03067 -0.00002 0.00354 -0.00301 0.00053 1.03120 D14 -0.00026 0.00003 0.00406 -0.00245 0.00161 0.00136 D15 2.11825 -0.00004 0.00386 -0.00339 0.00047 2.11872 D16 -2.11456 -0.00003 0.00355 -0.00280 0.00074 -2.11382 D17 1.94411 0.00009 0.03349 0.00502 0.03851 1.98262 D18 -2.25005 0.00009 0.03340 0.00572 0.03912 -2.21093 D19 -0.20580 0.00019 0.03426 0.00626 0.04051 -0.16528 D20 -1.17310 0.00003 0.03147 0.00234 0.03380 -1.13929 D21 0.91593 0.00003 0.03138 0.00304 0.03442 0.95034 D22 2.96018 0.00012 0.03223 0.00357 0.03581 2.99599 D23 3.12970 0.00010 0.00796 0.00046 0.00842 3.13811 D24 -1.03894 -0.00002 0.00776 -0.00046 0.00731 -1.03163 D25 0.96436 0.00009 0.00827 0.00037 0.00865 0.97301 D26 1.02515 0.00007 0.00757 -0.00035 0.00722 1.03237 D27 3.13970 -0.00004 0.00738 -0.00127 0.00611 -3.13738 D28 -1.14018 0.00006 0.00789 -0.00044 0.00745 -1.13273 D29 -0.98409 0.00002 0.00781 -0.00089 0.00692 -0.97716 D30 1.13046 -0.00009 0.00761 -0.00180 0.00581 1.13627 D31 3.13376 0.00002 0.00813 -0.00097 0.00716 3.14092 D32 -1.63974 -0.00001 0.01317 -0.00575 0.00742 -1.63232 D33 1.47422 0.00000 0.00987 -0.00184 0.00804 1.48225 D34 2.54061 -0.00004 0.01342 -0.00592 0.00750 2.54811 D35 -0.62862 -0.00002 0.01013 -0.00201 0.00812 -0.62050 D36 0.49890 -0.00001 0.01315 -0.00560 0.00754 0.50645 D37 -2.67032 0.00001 0.00985 -0.00169 0.00816 -2.66217 D38 -0.02629 0.00006 -0.00248 0.00297 0.00049 -0.02580 D39 3.10917 0.00003 -0.00366 0.00424 0.00058 3.10975 D40 -3.13909 0.00004 0.00096 -0.00111 -0.00015 -3.13924 D41 -0.00362 0.00001 -0.00021 0.00016 -0.00006 -0.00368 D42 -3.08071 0.00004 -0.00143 0.00237 0.00094 -3.07977 D43 -0.96610 0.00003 -0.00170 0.00240 0.00070 -0.96539 D44 1.09227 -0.00001 -0.00211 0.00223 0.00012 1.09239 D45 0.03469 0.00006 -0.00458 0.00610 0.00152 0.03621 D46 2.14930 0.00005 -0.00484 0.00613 0.00128 2.15059 D47 -2.07552 0.00001 -0.00525 0.00595 0.00070 -2.07482 D48 3.10325 0.00005 -0.00366 0.00500 0.00134 3.10459 D49 -0.04024 0.00011 -0.00442 0.00704 0.00262 -0.03762 D50 -0.03241 0.00007 -0.00253 0.00378 0.00126 -0.03115 D51 3.10729 0.00013 -0.00329 0.00583 0.00254 3.10983 D52 -0.00594 0.00008 0.00056 0.00199 0.00255 -0.00338 D53 3.13363 0.00005 -0.00108 0.00217 0.00109 3.13472 D54 3.13754 0.00002 0.00132 -0.00004 0.00128 3.13882 D55 -0.00608 -0.00001 -0.00033 0.00014 -0.00019 -0.00626 D56 3.12061 -0.00001 -0.00472 0.00671 0.00199 3.12260 D57 -0.02222 0.00016 -0.00298 0.00740 0.00442 -0.01779 D58 -0.01900 0.00002 -0.00311 0.00654 0.00343 -0.01557 D59 3.12136 0.00019 -0.00136 0.00723 0.00586 3.12722 D60 3.13307 -0.00001 0.00246 -0.00115 0.00132 3.13439 D61 -1.04372 0.00008 0.00276 -0.00039 0.00237 -1.04135 D62 1.01985 0.00016 0.00269 0.00035 0.00304 1.02289 D63 -0.00734 -0.00017 0.00079 -0.00180 -0.00101 -0.00835 D64 2.09905 -0.00008 0.00109 -0.00105 0.00004 2.09909 D65 -2.12056 -0.00000 0.00101 -0.00030 0.00071 -2.11985 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.162658 0.001800 NO RMS Displacement 0.034475 0.001200 NO Predicted change in Energy=-2.487171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102371 0.000452 -0.002873 2 6 0 0.070282 0.055563 1.506560 3 6 0 1.170040 -0.218362 2.225830 4 6 0 1.335730 -0.229107 3.721427 5 6 0 1.617968 -1.656673 4.269673 6 6 0 1.792239 -1.685911 5.772287 7 6 0 2.984424 -1.599920 6.413765 8 6 0 4.273925 -1.497732 5.765544 9 6 0 5.488698 -1.369649 6.360995 10 6 0 5.762900 -1.301985 7.812131 11 6 0 7.231357 -1.183208 8.197677 12 1 0 7.322385 -1.133371 9.284232 13 1 0 7.797794 -2.045103 7.821835 14 1 0 7.680020 -0.286829 7.750635 15 8 0 4.895092 -1.337271 8.679721 16 1 0 6.363945 -1.312338 5.716635 17 1 0 4.278194 -1.526659 4.676838 18 1 0 3.002061 -1.600263 7.498066 19 6 0 0.516474 -1.784984 6.568637 20 1 0 0.702728 -1.739365 7.645270 21 1 0 -0.180640 -0.976720 6.307087 22 1 0 -0.007081 -2.726064 6.347930 23 1 0 0.777166 -2.304348 3.989428 24 1 0 2.498106 -2.060938 3.757725 25 1 0 2.182313 0.413523 4.001055 26 1 0 0.457006 0.186883 4.224774 27 1 0 2.071834 -0.488395 1.672299 28 6 0 -1.269443 0.438744 2.086714 29 1 0 -1.275330 0.478846 3.178373 30 1 0 -1.586750 1.422065 1.712721 31 1 0 -2.043893 -0.275202 1.773220 32 1 0 1.089640 -0.282487 -0.381373 33 1 0 -0.630177 -0.722821 -0.388370 34 1 0 -0.163621 0.973153 -0.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510779 0.000000 3 C 2.480910 1.342331 0.000000 4 C 3.929922 2.566717 1.504786 0.000000 5 C 4.826774 3.600261 2.539031 1.555049 0.000000 6 C 6.249156 4.918770 3.888212 2.556698 1.512968 7 C 7.213922 5.942518 4.768595 3.441802 2.543138 8 C 7.274685 6.182417 4.878572 3.797474 3.052376 9 C 8.449172 7.413232 6.088995 5.051267 4.408918 10 C 9.737157 8.602852 7.312685 6.122480 5.463998 11 C 10.930349 9.878593 8.563496 7.463615 6.867570 12 H 11.817973 10.700410 9.407957 8.222076 7.613148 13 H 11.163776 10.198526 8.864501 7.865714 7.138556 14 H 10.845284 9.849559 8.538618 7.515841 7.123345 15 O 10.007353 8.756313 7.535296 6.203367 5.503643 16 H 8.581579 7.694549 6.352886 5.516991 4.973587 17 H 6.455173 5.500965 4.168897 3.354779 2.694344 18 H 8.199670 6.872790 5.749994 4.349682 3.513035 19 C 6.822317 5.404751 4.662771 3.346422 2.552447 20 H 7.866479 6.426937 5.648200 4.251836 3.498450 21 H 6.391444 4.916669 4.365330 3.089326 2.801496 22 H 6.912204 5.584111 4.966477 3.864770 2.846670 23 H 4.658962 3.497642 2.759705 2.165743 1.097710 24 H 4.912329 3.929587 2.739626 2.169802 1.095521 25 H 4.530809 3.288057 2.139019 1.099030 2.162488 26 H 4.246590 2.748725 2.160653 1.094788 2.179116 27 H 2.631341 2.080762 1.092038 2.192717 2.883959 28 C 2.537784 1.509394 2.530261 3.147259 4.182490 29 H 3.499606 2.187418 2.715376 2.759300 3.757998 30 H 2.795957 2.157680 3.248718 3.911797 5.127070 31 H 2.799454 2.156444 3.246144 3.901216 4.642194 32 H 1.094539 2.172017 2.609230 4.110520 4.878498 33 H 1.099254 2.165014 3.213923 4.582465 5.255817 34 H 1.099216 2.164972 3.210424 4.584081 5.681046 6 7 8 9 10 6 C 0.000000 7 C 1.356537 0.000000 8 C 2.488819 1.446874 0.000000 9 C 3.756382 2.515392 1.358912 0.000000 10 C 4.480459 3.124759 2.538481 1.478365 0.000000 11 C 5.976557 4.625195 3.841954 2.538705 1.522866 12 H 6.574312 5.222563 4.669801 3.458837 2.151164 13 H 6.355813 5.034816 4.116504 2.814643 2.166359 14 H 6.366887 5.055695 4.124119 2.811670 2.170178 15 O 4.266429 2.975600 2.983961 2.393722 1.227618 16 H 4.587282 3.462637 2.098797 1.088367 2.180016 17 H 2.721275 2.167054 1.089098 2.079990 3.476333 18 H 2.109341 1.084445 2.151693 2.743989 2.794608 19 C 1.507171 2.479720 3.853039 4.993859 5.413367 20 H 2.167477 2.596572 4.042920 4.969061 5.081779 21 H 2.163611 3.227598 4.517506 5.683194 6.139757 22 H 2.156579 3.197129 4.491657 5.660709 6.120830 23 H 2.142760 3.353448 4.004065 5.356914 6.362022 24 H 2.167338 2.739269 2.738991 4.024741 5.260523 25 H 2.774355 3.243225 3.337837 4.436350 5.503442 26 H 2.772183 3.791067 4.447557 5.683674 6.575588 27 H 4.280434 4.954776 4.756324 5.868172 7.209954 28 C 5.241326 6.401164 6.929116 8.198307 9.233871 29 H 4.563391 5.738862 6.433859 7.700525 8.612767 30 H 6.128390 7.219962 7.700526 8.914151 9.931798 31 H 5.718264 6.969470 7.572849 8.887374 9.923142 32 H 6.350651 7.176331 7.028589 8.123617 9.487478 33 H 6.689495 7.752657 7.907045 9.133069 10.414177 34 H 7.035109 7.969295 8.019357 9.148530 10.411686 11 12 13 14 15 11 C 0.000000 12 H 1.091500 0.000000 13 H 1.097712 1.787701 0.000000 14 H 1.097561 1.787864 1.763652 0.000000 15 O 2.390447 2.509733 3.108483 3.118084 0.000000 16 H 2.631473 3.698431 2.650421 2.630756 3.307269 17 H 4.608193 5.536232 4.748408 4.749508 4.054565 18 H 4.307010 4.698253 4.827190 4.865408 2.247007 19 C 6.935817 7.356595 7.392955 7.413365 4.881538 20 H 6.575520 6.846407 7.103845 7.127662 4.336783 21 H 7.652102 8.073619 8.190928 8.021830 5.614485 22 H 7.628693 8.054789 7.971962 8.185901 5.603329 23 H 7.786071 8.499767 8.002735 8.115815 6.315964 24 H 6.548836 7.394345 6.678618 6.778129 5.522253 25 H 6.756777 7.531613 7.223353 6.691384 5.684573 26 H 7.972010 8.629868 8.473947 8.051585 6.470410 27 H 8.347694 9.269618 8.545569 8.272759 7.602324 28 C 10.594253 11.317921 11.012533 10.615995 9.199101 29 H 10.015965 10.667777 10.500173 10.084152 8.463877 30 H 11.251716 11.967904 11.722295 11.191503 9.907942 31 H 11.319381 12.036566 11.686620 11.414206 9.847703 32 H 10.589244 11.532348 10.742382 10.467219 9.884202 33 H 11.650575 12.528809 11.840042 11.640141 10.636561 34 H 11.573718 12.451709 11.864129 11.410624 10.681955 16 17 18 19 20 16 H 0.000000 17 H 2.340400 0.000000 18 H 3.815582 3.097299 0.000000 19 C 5.928088 4.218551 2.660095 0.000000 20 H 5.995946 4.651966 2.308236 1.093577 0.000000 21 H 6.579731 4.779261 3.454971 1.098939 1.775584 22 H 6.556457 4.753388 3.412503 1.099297 1.777778 23 H 5.931225 3.651647 4.213839 2.643865 3.699990 24 H 4.398005 2.073388 3.802150 3.450253 4.294159 25 H 4.838167 2.934911 4.117816 3.768412 4.483793 26 H 6.274173 4.212132 4.515046 3.063574 3.933269 27 H 5.954641 3.869531 6.003427 5.298529 6.254259 28 C 8.631989 6.430227 7.189300 5.312448 6.287381 29 H 8.246796 6.091721 6.424836 4.453019 5.365291 30 H 9.312456 7.202675 7.978840 6.187782 7.101513 31 H 9.344405 7.068657 7.745405 5.641892 6.645951 32 H 8.128012 6.107400 8.214587 7.133628 8.166957 33 H 9.302493 7.098915 8.726909 7.130425 8.206667 34 H 9.259641 7.222486 8.925375 7.562779 8.572364 21 22 23 24 25 21 H 0.000000 22 H 1.758407 0.000000 23 H 2.837522 2.520995 0.000000 24 H 3.853629 3.664357 1.753445 0.000000 25 H 3.582472 4.489796 3.059640 2.506371 0.000000 26 H 2.469127 3.634339 2.522721 3.071958 1.754451 27 H 5.176230 5.584852 3.216044 2.646432 2.499753 28 C 4.582639 5.455962 3.915799 4.820281 3.947145 29 H 3.620203 4.682520 3.552002 4.585299 3.554766 30 H 5.370244 6.417748 4.965647 5.744511 4.523214 31 H 4.951746 5.575239 4.121576 5.268478 4.826842 32 H 6.843322 7.242746 4.825915 4.720042 4.569905 33 H 6.715333 7.055421 4.862814 5.363471 5.335582 34 H 7.023537 7.732356 5.590165 5.823595 5.053968 26 27 28 29 30 26 H 0.000000 27 H 3.094964 0.000000 28 C 2.759594 3.492200 0.000000 29 H 2.044795 3.795697 1.092411 0.000000 30 H 3.465981 4.127557 1.098852 1.770531 0.000000 31 H 3.532440 4.122480 1.098986 1.770235 1.758794 32 H 4.673021 2.285754 3.489541 4.341025 3.801813 33 H 4.826037 3.406197 2.807835 3.818623 3.151214 34 H 4.771446 3.405383 2.809705 3.817764 2.619636 31 32 33 34 31 H 0.000000 32 H 3.802808 0.000000 33 H 2.621341 1.775307 0.000000 34 H 3.161276 1.775041 1.759745 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.303680 -1.590419 0.279200 2 6 0 -4.248698 -0.614742 -0.187192 3 6 0 -2.943975 -0.897056 -0.046306 4 6 0 -1.754711 -0.059828 -0.432414 5 6 0 -0.945707 0.416292 0.807343 6 6 0 0.257310 1.256024 0.437650 7 6 0 1.512278 0.772425 0.260507 8 6 0 1.903251 -0.610780 0.425824 9 6 0 3.133823 -1.150161 0.222344 10 6 0 4.352301 -0.439138 -0.219606 11 6 0 5.605162 -1.296455 -0.339886 12 1 0 6.440264 -0.680125 -0.677695 13 1 0 5.853492 -1.751120 0.627886 14 1 0 5.447036 -2.119801 -1.048221 15 8 0 4.394096 0.759698 -0.480547 16 1 0 3.254125 -2.216866 0.401814 17 1 0 1.127850 -1.303192 0.750560 18 1 0 2.303931 1.452784 -0.033462 19 6 0 -0.018340 2.723137 0.229900 20 1 0 0.874762 3.264322 -0.094751 21 1 0 -0.805055 2.878566 -0.521492 22 1 0 -0.384057 3.184878 1.158070 23 1 0 -1.615007 1.004130 1.448787 24 1 0 -0.654555 -0.461853 1.394078 25 1 0 -1.081149 -0.651123 -1.068459 26 1 0 -2.052927 0.809051 -1.027963 27 1 0 -2.689094 -1.848915 0.424382 28 6 0 -4.798676 0.648720 -0.803195 29 1 0 -4.023998 1.341602 -1.139571 30 1 0 -5.436517 0.413157 -1.666413 31 1 0 -5.436574 1.182110 -0.084620 32 1 0 -4.863049 -2.490012 0.720327 33 1 0 -5.963520 -1.131595 1.029169 34 1 0 -5.950754 -1.901692 -0.553074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5154555 0.2067820 0.1884894 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 815.1169407577 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.003135 0.000066 0.000250 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.617234492 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0099 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 -0.000006292 -0.000017021 -0.000012065 2 6 0.000037788 0.000083215 -0.000028854 3 6 -0.000130443 -0.000060286 0.000042432 4 6 0.000037727 0.000021937 0.000113731 5 6 0.000018202 0.000075128 -0.000271308 6 6 -0.000258778 -0.000076537 0.000015267 7 6 0.000862633 -0.000014552 -0.000274962 8 6 -0.000645992 -0.000058762 0.000211805 9 6 -0.000124688 -0.000116342 0.000097321 10 6 -0.000673968 0.000325149 0.000952078 11 6 0.000440657 -0.000161647 -0.000254491 12 1 -0.000039452 -0.000029694 0.000015795 13 1 0.000149618 0.000061892 0.000081792 14 1 -0.000079286 0.000009160 -0.000047978 15 8 0.000362942 -0.000122127 -0.000674609 16 1 -0.000008215 -0.000050309 -0.000015400 17 1 0.000134104 0.000114035 -0.000104502 18 1 -0.000168337 0.000035480 0.000050020 19 6 0.000120607 0.000074237 0.000000635 20 1 -0.000044565 0.000026857 -0.000011679 21 1 -0.000038846 -0.000018381 -0.000016218 22 1 0.000018636 -0.000016899 0.000019985 23 1 0.000011541 -0.000021432 0.000072077 24 1 0.000017087 0.000020917 0.000049495 25 1 0.000018183 0.000047878 0.000007022 26 1 0.000058012 -0.000073933 -0.000018458 27 1 0.000035641 -0.000076727 0.000025424 28 6 -0.000073500 -0.000053687 -0.000011145 29 1 -0.000045570 0.000019187 -0.000056863 30 1 0.000005943 0.000018962 0.000031031 31 1 -0.000002762 0.000032928 -0.000021131 32 1 0.000004676 0.000001387 0.000006853 33 1 0.000006464 0.000001546 0.000010871 34 1 0.000000234 -0.000001557 0.000016028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952078 RMS 0.000199759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730126 RMS 0.000123531 Search for a local minimum. Step number 9 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.69D-05 DEPred=-2.49D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 1.4270D+00 2.9026D-01 Trust test= 1.49D+00 RLast= 9.68D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00124 0.00240 0.00494 0.00570 0.00631 Eigenvalues --- 0.00637 0.00693 0.00963 0.01202 0.01259 Eigenvalues --- 0.01478 0.01572 0.01892 0.02102 0.02135 Eigenvalues --- 0.02662 0.02695 0.02851 0.03768 0.03994 Eigenvalues --- 0.04088 0.05403 0.05443 0.06819 0.06977 Eigenvalues --- 0.07024 0.07178 0.07216 0.07255 0.07267 Eigenvalues --- 0.07271 0.09229 0.09312 0.12797 0.12879 Eigenvalues --- 0.13800 0.15853 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16023 0.16047 0.16146 Eigenvalues --- 0.16595 0.20406 0.21842 0.21940 0.22071 Eigenvalues --- 0.22314 0.24753 0.24967 0.24999 0.25175 Eigenvalues --- 0.25583 0.27143 0.28005 0.30379 0.30877 Eigenvalues --- 0.31333 0.31465 0.31746 0.31873 0.33644 Eigenvalues --- 0.33748 0.33758 0.33759 0.33780 0.33812 Eigenvalues --- 0.33863 0.33881 0.33903 0.33990 0.34023 Eigenvalues --- 0.34167 0.34230 0.34293 0.34305 0.34488 Eigenvalues --- 0.34553 0.34675 0.34769 0.35016 0.35126 Eigenvalues --- 0.38359 0.42590 0.54599 0.56905 0.62273 Eigenvalues --- 0.92241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-2.66320805D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32546 -1.57525 0.48017 -0.36272 0.13233 Iteration 1 RMS(Cart)= 0.03180722 RMS(Int)= 0.00031608 Iteration 2 RMS(Cart)= 0.00056647 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85496 -0.00002 0.00051 -0.00052 -0.00001 2.85495 R2 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R3 2.07729 -0.00001 0.00002 -0.00005 -0.00003 2.07726 R4 2.07722 -0.00001 -0.00006 0.00002 -0.00004 2.07718 R5 2.53664 0.00011 -0.00076 0.00102 0.00026 2.53690 R6 2.85234 0.00008 -0.00060 0.00097 0.00038 2.85272 R7 2.84363 0.00002 -0.00030 0.00009 -0.00020 2.84343 R8 2.06365 0.00004 0.00042 -0.00013 0.00029 2.06394 R9 2.93862 -0.00008 -0.00070 0.00002 -0.00068 2.93794 R10 2.07687 0.00004 0.00050 -0.00007 0.00043 2.07730 R11 2.06885 -0.00008 0.00019 -0.00056 -0.00037 2.06848 R12 2.85910 0.00005 0.00045 -0.00009 0.00035 2.85945 R13 2.07437 -0.00001 -0.00023 0.00009 -0.00014 2.07423 R14 2.07023 -0.00002 0.00012 -0.00004 0.00008 2.07031 R15 2.56348 0.00020 0.00052 -0.00007 0.00044 2.56393 R16 2.84814 -0.00005 -0.00016 -0.00013 -0.00029 2.84785 R17 2.73420 -0.00055 -0.00226 0.00025 -0.00201 2.73219 R18 2.04930 0.00005 0.00019 0.00007 0.00025 2.04956 R19 2.56797 0.00008 0.00063 -0.00060 0.00004 2.56801 R20 2.05810 0.00010 0.00077 -0.00036 0.00041 2.05851 R21 2.79370 0.00010 0.00071 -0.00037 0.00034 2.79404 R22 2.05671 -0.00000 -0.00015 0.00024 0.00009 2.05680 R23 2.87780 0.00039 0.00329 -0.00163 0.00166 2.87946 R24 2.31986 -0.00073 -0.00105 -0.00011 -0.00116 2.31870 R25 2.06264 0.00001 -0.00006 0.00019 0.00013 2.06277 R26 2.07437 0.00000 0.00032 -0.00045 -0.00013 2.07425 R27 2.07409 -0.00001 -0.00007 0.00007 0.00000 2.07409 R28 2.06656 -0.00002 -0.00014 0.00007 -0.00007 2.06649 R29 2.07669 0.00002 0.00016 0.00000 0.00016 2.07686 R30 2.07737 0.00000 -0.00011 0.00008 -0.00003 2.07734 R31 2.06436 -0.00006 0.00027 -0.00055 -0.00028 2.06408 R32 2.07653 0.00001 -0.00014 0.00014 -0.00000 2.07653 R33 2.07678 -0.00001 0.00005 -0.00009 -0.00004 2.07674 A1 1.95421 -0.00001 0.00018 -0.00022 -0.00004 1.95417 A2 1.93930 -0.00001 -0.00000 -0.00006 -0.00006 1.93925 A3 1.93929 -0.00002 -0.00020 -0.00000 -0.00021 1.93908 A4 1.88571 0.00001 -0.00000 0.00010 0.00010 1.88581 A5 1.88535 0.00001 0.00005 0.00004 0.00009 1.88544 A6 1.85606 0.00001 -0.00004 0.00016 0.00013 1.85619 A7 2.10658 -0.00014 0.00057 -0.00159 -0.00102 2.10556 A8 1.99559 -0.00011 0.00042 -0.00133 -0.00091 1.99468 A9 2.18101 0.00025 -0.00099 0.00292 0.00193 2.18294 A10 2.24495 0.00030 0.00022 0.00274 0.00296 2.24791 A11 2.04364 -0.00010 0.00029 -0.00103 -0.00074 2.04289 A12 1.99445 -0.00020 -0.00041 -0.00176 -0.00217 1.99228 A13 1.95729 -0.00011 -0.00111 0.00004 -0.00107 1.95622 A14 1.91083 0.00003 0.00145 -0.00088 0.00057 1.91140 A15 1.94536 0.00004 -0.00033 0.00112 0.00078 1.94614 A16 1.88313 0.00002 0.00045 -0.00071 -0.00026 1.88287 A17 1.90965 0.00003 -0.00101 0.00090 -0.00011 1.90954 A18 1.85367 -0.00001 0.00069 -0.00057 0.00013 1.85380 A19 1.97012 -0.00000 -0.00072 0.00025 -0.00047 1.96965 A20 1.88875 0.00004 0.00112 -0.00056 0.00056 1.88931 A21 1.89634 0.00002 0.00058 0.00027 0.00086 1.89720 A22 1.90750 -0.00006 -0.00146 0.00051 -0.00095 1.90655 A23 1.94383 -0.00001 -0.00002 -0.00046 -0.00049 1.94334 A24 1.85286 0.00002 0.00062 -0.00003 0.00059 1.85344 A25 2.17687 0.00009 0.00038 -0.00038 0.00000 2.17688 A26 2.01366 -0.00004 0.00006 -0.00021 -0.00015 2.01351 A27 2.09234 -0.00005 -0.00040 0.00052 0.00012 2.09246 A28 2.18447 0.00009 -0.00059 0.00069 0.00010 2.18457 A29 2.07955 -0.00022 -0.00176 0.00017 -0.00160 2.07795 A30 2.01915 0.00012 0.00235 -0.00086 0.00149 2.02064 A31 2.22313 0.00014 0.00306 -0.00246 0.00059 2.22373 A32 2.03697 0.00008 0.00000 0.00092 0.00092 2.03789 A33 2.02308 -0.00022 -0.00306 0.00154 -0.00152 2.02157 A34 2.21458 0.00044 0.00639 -0.00426 0.00214 2.21672 A35 2.05378 -0.00024 -0.00347 0.00210 -0.00137 2.05241 A36 2.01481 -0.00020 -0.00292 0.00216 -0.00076 2.01405 A37 2.01632 -0.00032 -0.00259 0.00107 -0.00151 2.01480 A38 2.16673 -0.00011 -0.00084 0.00019 -0.00065 2.16608 A39 2.10014 0.00043 0.00342 -0.00126 0.00216 2.10230 A40 1.91347 -0.00009 -0.00178 0.00110 -0.00068 1.91279 A41 1.92800 0.00031 0.00557 -0.00273 0.00284 1.93084 A42 1.93345 -0.00017 -0.00202 0.00007 -0.00196 1.93150 A43 1.91097 -0.00008 -0.00086 0.00055 -0.00032 1.91065 A44 1.91142 0.00008 0.00011 0.00004 0.00014 1.91157 A45 1.86592 -0.00004 -0.00099 0.00097 -0.00002 1.86590 A46 1.95334 0.00006 0.00098 -0.00037 0.00061 1.95394 A47 1.94212 0.00002 -0.00058 0.00055 -0.00004 1.94209 A48 1.93193 -0.00002 0.00013 -0.00029 -0.00016 1.93177 A49 1.88775 -0.00003 -0.00038 0.00026 -0.00012 1.88763 A50 1.89071 -0.00002 0.00007 -0.00012 -0.00005 1.89066 A51 1.85431 -0.00001 -0.00028 -0.00001 -0.00029 1.85402 A52 1.98035 0.00007 -0.00073 0.00148 0.00075 1.98110 A53 1.93121 -0.00001 -0.00049 0.00010 -0.00039 1.93082 A54 1.92935 0.00000 0.00042 -0.00022 0.00020 1.92955 A55 1.88148 -0.00005 -0.00045 -0.00032 -0.00077 1.88070 A56 1.88085 -0.00001 0.00091 -0.00059 0.00032 1.88117 A57 1.85539 -0.00001 0.00042 -0.00059 -0.00017 1.85522 D1 0.00523 -0.00000 0.00176 -0.00060 0.00117 0.00640 D2 -3.13962 -0.00000 0.00200 -0.00065 0.00135 -3.13827 D3 2.11562 -0.00000 0.00189 -0.00066 0.00123 2.11684 D4 -1.02924 -0.00000 0.00212 -0.00071 0.00141 -1.02782 D5 -2.10468 -0.00000 0.00171 -0.00049 0.00122 -2.10346 D6 1.03365 -0.00000 0.00195 -0.00054 0.00140 1.03506 D7 -3.13159 -0.00002 -0.00339 0.00103 -0.00236 -3.13395 D8 -0.01014 -0.00000 0.00229 -0.00153 0.00076 -0.00939 D9 0.01363 -0.00001 -0.00366 0.00109 -0.00256 0.01107 D10 3.13508 0.00000 0.00202 -0.00147 0.00055 3.13563 D11 -3.13681 -0.00000 0.00042 -0.00273 -0.00230 -3.13911 D12 -1.01945 -0.00002 -0.00104 -0.00203 -0.00306 -1.02252 D13 1.03120 -0.00004 -0.00056 -0.00283 -0.00339 1.02781 D14 0.00136 -0.00000 0.00068 -0.00279 -0.00211 -0.00075 D15 2.11872 -0.00002 -0.00078 -0.00209 -0.00288 2.11584 D16 -2.11382 -0.00004 -0.00031 -0.00289 -0.00320 -2.11702 D17 1.98262 0.00006 0.03915 0.00142 0.04057 2.02319 D18 -2.21093 0.00004 0.03998 -0.00004 0.03994 -2.17099 D19 -0.16528 0.00007 0.04154 -0.00061 0.04093 -0.12436 D20 -1.13929 0.00005 0.03360 0.00391 0.03752 -1.10178 D21 0.95034 0.00002 0.03443 0.00246 0.03689 0.98723 D22 2.99599 0.00005 0.03599 0.00188 0.03787 3.03386 D23 3.13811 0.00002 0.00734 -0.00233 0.00501 -3.14006 D24 -1.03163 -0.00003 0.00582 -0.00192 0.00390 -1.02773 D25 0.97301 0.00002 0.00744 -0.00211 0.00533 0.97834 D26 1.03237 0.00003 0.00592 -0.00079 0.00513 1.03750 D27 -3.13738 -0.00002 0.00441 -0.00038 0.00402 -3.13336 D28 -1.13273 0.00003 0.00602 -0.00057 0.00545 -1.12729 D29 -0.97716 0.00002 0.00539 -0.00021 0.00518 -0.97199 D30 1.13627 -0.00003 0.00387 0.00020 0.00407 1.14034 D31 3.14092 0.00002 0.00548 0.00002 0.00550 -3.13677 D32 -1.63232 -0.00003 0.00502 -0.00208 0.00294 -1.62938 D33 1.48225 -0.00003 0.00727 -0.00514 0.00213 1.48438 D34 2.54811 -0.00003 0.00508 -0.00188 0.00320 2.55132 D35 -0.62050 -0.00003 0.00733 -0.00494 0.00239 -0.61811 D36 0.50645 -0.00001 0.00524 -0.00188 0.00335 0.50980 D37 -2.66217 -0.00000 0.00749 -0.00495 0.00254 -2.65963 D38 -0.02580 0.00005 0.00187 -0.00046 0.00142 -0.02439 D39 3.10975 0.00003 0.00230 -0.00121 0.00109 3.11084 D40 -3.13924 0.00005 -0.00048 0.00275 0.00227 -3.13697 D41 -0.00368 0.00003 -0.00005 0.00199 0.00194 -0.00174 D42 -3.07977 0.00003 0.00170 0.00400 0.00570 -3.07407 D43 -0.96539 0.00004 0.00149 0.00446 0.00595 -0.95945 D44 1.09239 0.00003 0.00085 0.00461 0.00546 1.09785 D45 0.03621 0.00003 0.00384 0.00109 0.00493 0.04113 D46 2.15059 0.00004 0.00363 0.00154 0.00517 2.15576 D47 -2.07482 0.00003 0.00299 0.00169 0.00468 -2.07013 D48 3.10459 0.00005 0.00331 0.00090 0.00421 3.10880 D49 -0.03762 0.00008 0.00550 0.00069 0.00619 -0.03142 D50 -0.03115 0.00006 0.00291 0.00163 0.00454 -0.02661 D51 3.10983 0.00010 0.00510 0.00142 0.00652 3.11635 D52 -0.00338 0.00003 0.00350 -0.00171 0.00178 -0.00160 D53 3.13472 0.00004 0.00214 -0.00013 0.00200 3.13672 D54 3.13882 -0.00001 0.00132 -0.00151 -0.00019 3.13864 D55 -0.00626 -0.00000 -0.00004 0.00007 0.00003 -0.00623 D56 3.12260 0.00004 0.00421 0.00331 0.00753 3.13013 D57 -0.01779 0.00009 0.00825 -0.00016 0.00809 -0.00971 D58 -0.01557 0.00004 0.00555 0.00176 0.00731 -0.00825 D59 3.12722 0.00009 0.00959 -0.00171 0.00787 3.13510 D60 3.13439 -0.00001 0.00159 0.00016 0.00175 3.13615 D61 -1.04135 0.00003 0.00292 -0.00019 0.00274 -1.03862 D62 1.02289 0.00006 0.00393 -0.00066 0.00328 1.02617 D63 -0.00835 -0.00006 -0.00227 0.00349 0.00122 -0.00713 D64 2.09909 -0.00002 -0.00095 0.00315 0.00220 2.10129 D65 -2.11985 0.00001 0.00007 0.00268 0.00274 -2.11711 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.157916 0.001800 NO RMS Displacement 0.031860 0.001200 NO Predicted change in Energy=-1.336900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098354 -0.005953 -0.002997 2 6 0 0.068207 0.060454 1.506016 3 6 0 1.158357 -0.247684 2.226327 4 6 0 1.330009 -0.253285 3.721172 5 6 0 1.619283 -1.678462 4.270948 6 6 0 1.792932 -1.704496 5.773882 7 6 0 2.984208 -1.608036 6.416055 8 6 0 4.272194 -1.494552 5.769075 9 6 0 5.486269 -1.360324 6.364644 10 6 0 5.763801 -1.298014 7.815569 11 6 0 7.232888 -1.159639 8.195622 12 1 0 7.327477 -1.117249 9.282259 13 1 0 7.813496 -2.007861 7.810606 14 1 0 7.663316 -0.251585 7.754247 15 8 0 4.899143 -1.352596 8.684433 16 1 0 6.359862 -1.292752 5.718956 17 1 0 4.277758 -1.517284 4.680013 18 1 0 2.999570 -1.608111 7.500526 19 6 0 0.517490 -1.811869 6.569378 20 1 0 0.701388 -1.757829 7.645988 21 1 0 -0.187760 -1.012527 6.301924 22 1 0 0.003934 -2.759553 6.353574 23 1 0 0.781749 -2.330917 3.992303 24 1 0 2.501883 -2.079410 3.760541 25 1 0 2.175919 0.392643 3.996089 26 1 0 0.452222 0.160629 4.227432 27 1 0 2.049424 -0.552347 1.673098 28 6 0 -1.257879 0.494692 2.082041 29 1 0 -1.264778 0.540684 3.173312 30 1 0 -1.538173 1.487289 1.703014 31 1 0 -2.057433 -0.191637 1.769968 32 1 0 1.074648 -0.327374 -0.379241 33 1 0 -0.660193 -0.704470 -0.383786 34 1 0 -0.131807 0.972945 -0.446863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510774 0.000000 3 C 2.480308 1.342470 0.000000 4 C 3.930342 2.568559 1.504679 0.000000 5 C 4.834990 3.615870 2.537726 1.554690 0.000000 6 C 6.255316 4.929950 3.887175 2.556154 1.513156 7 C 7.217969 5.949405 4.768450 3.440076 2.543515 8 C 7.276929 6.185890 4.878701 3.793561 3.052237 9 C 8.450491 7.414868 6.090521 5.048561 4.408895 10 C 9.741493 8.607885 7.317986 6.124872 5.466819 11 C 10.929315 9.877860 8.565283 7.462316 6.869120 12 H 11.819949 10.702988 9.412777 8.224460 7.616540 13 H 11.161696 10.198789 8.864156 7.863689 7.141845 14 H 10.838073 9.839890 8.536533 7.508427 7.120371 15 O 10.016610 8.767231 7.544630 6.211373 5.508404 16 H 8.579224 7.691876 6.351872 5.510994 4.971780 17 H 6.456170 5.503075 4.166907 3.347580 2.694588 18 H 8.202855 6.878310 5.749609 4.348161 3.512879 19 C 6.828845 5.417110 4.660415 3.346886 2.552356 20 H 7.870178 6.434776 5.644651 4.250059 3.498532 21 H 6.391173 4.921132 4.359759 3.088745 2.798881 22 H 6.928003 5.608511 4.967529 3.869029 2.848761 23 H 4.672784 3.522701 2.756875 2.165792 1.097635 24 H 4.923454 3.947744 2.741185 2.170155 1.095563 25 H 4.524141 3.279217 2.139511 1.099257 2.162145 26 H 4.248471 2.750202 2.160964 1.094593 2.178573 27 H 2.629547 2.080544 1.092192 2.191257 2.863911 28 C 2.537203 1.509593 2.531825 3.153313 4.218053 29 H 3.499412 2.188001 2.718435 2.768295 3.800950 30 H 2.796152 2.157573 3.248886 3.915230 5.156141 31 H 2.797374 2.156749 3.248493 3.909701 4.688687 32 H 1.094541 2.171986 2.608130 4.109025 4.873020 33 H 1.099236 2.164954 3.213793 4.584229 5.273634 34 H 1.099196 2.164805 3.209424 4.584001 5.688059 6 7 8 9 10 6 C 0.000000 7 C 1.356772 0.000000 8 C 2.488140 1.445811 0.000000 9 C 3.756087 2.514818 1.358932 0.000000 10 C 4.483471 3.127441 2.540010 1.478543 0.000000 11 C 5.979533 4.628088 3.842656 2.538392 1.523747 12 H 6.579116 5.226852 4.671142 3.458556 2.151497 13 H 6.362976 5.042484 4.119727 2.815333 2.169138 14 H 6.363506 5.052204 4.121356 2.810664 2.169546 15 O 4.271263 2.979557 2.985385 2.392947 1.227003 16 H 4.585783 3.461270 2.097997 1.088414 2.179702 17 H 2.721389 2.166876 1.089314 2.079211 3.476796 18 H 2.108689 1.084579 2.151834 2.745049 2.799354 19 C 1.507016 2.479870 3.852140 4.993453 5.416717 20 H 2.167740 2.597391 4.042620 4.969400 5.086080 21 H 2.163513 3.229402 4.517462 5.685024 6.147658 22 H 2.156316 3.195611 4.489979 5.658087 6.119606 23 H 2.142176 3.353798 4.004951 5.357477 6.364361 24 H 2.167190 2.739815 2.740488 4.025543 5.262503 25 H 2.775827 3.242266 3.331570 4.431858 5.506328 26 H 2.769061 3.785394 4.439423 5.676495 6.573830 27 H 4.267278 4.948126 4.754523 5.871570 7.216825 28 C 5.270063 6.418758 6.937797 8.201542 9.240732 29 H 4.599281 5.760752 6.445016 7.705521 8.621617 30 H 6.152700 7.228121 7.693153 8.898453 9.921696 31 H 5.757202 7.000747 7.599647 8.909787 9.947113 32 H 6.346126 7.173742 7.027688 8.124615 9.491322 33 H 6.703338 7.767621 7.925300 9.151527 10.433092 34 H 7.040666 7.966848 8.007600 9.132554 10.401116 11 12 13 14 15 11 C 0.000000 12 H 1.091569 0.000000 13 H 1.097645 1.787503 0.000000 14 H 1.097562 1.788011 1.763587 0.000000 15 O 2.392182 2.511890 3.112298 3.117390 0.000000 16 H 2.629405 3.696513 2.645644 2.631621 3.306257 17 H 4.606540 5.535475 4.747918 4.744988 4.055690 18 H 4.313382 4.705985 4.840437 4.863646 2.252843 19 C 6.940220 7.363297 7.403429 7.409536 4.887052 20 H 6.581825 6.855128 7.118405 7.123828 4.343239 21 H 7.659879 8.085305 8.202859 8.020453 5.627484 22 H 7.629589 8.056589 7.979801 8.180337 5.601384 23 H 7.788259 8.503128 8.008075 8.113680 6.318713 24 H 6.549682 7.396045 6.679923 6.777243 5.524475 25 H 6.754154 7.534051 7.217703 6.682088 5.695821 26 H 7.966623 8.628638 8.469347 8.037924 6.475324 27 H 8.353468 9.277731 8.544709 8.281704 7.610527 28 C 10.592724 11.320328 11.016763 10.598045 9.214824 29 H 10.016238 10.672152 10.507837 10.065958 8.482387 30 H 11.229056 11.951080 11.703523 11.149372 9.911821 31 H 11.337377 12.056858 11.714231 11.415259 9.876821 32 H 10.589847 11.535439 10.738235 10.467565 9.890805 33 H 11.666797 12.546142 11.859607 11.649613 10.656401 34 H 11.553320 12.436464 11.840559 11.380756 10.681721 16 17 18 19 20 16 H 0.000000 17 H 2.337729 0.000000 18 H 3.816412 3.097952 0.000000 19 C 5.926720 4.218542 2.658812 0.000000 20 H 5.995672 4.652450 2.307643 1.093540 0.000000 21 H 6.579493 4.777680 3.456941 1.099025 1.775548 22 H 6.553782 4.754956 3.408101 1.099279 1.777703 23 H 5.930806 3.654726 4.212934 2.642075 3.699231 24 H 4.397525 2.077293 3.802276 3.449487 4.294403 25 H 4.828479 2.921181 4.118555 3.772542 4.485592 26 H 6.263958 4.201779 4.508943 3.062632 3.927988 27 H 5.957940 3.864985 5.998028 5.282687 6.240658 28 C 8.628562 6.437451 7.204695 5.348678 6.314277 29 H 8.244812 6.101236 6.444126 4.499360 5.399426 30 H 9.286300 7.191316 7.986473 6.228297 7.131996 31 H 9.362575 7.096502 7.772964 5.682404 6.677699 32 H 8.127327 6.105067 8.211963 7.127233 8.160259 33 H 9.320446 7.119416 8.739154 7.138610 8.212231 34 H 9.235392 7.206272 8.923473 7.576570 8.581701 21 22 23 24 25 21 H 0.000000 22 H 1.758270 0.000000 23 H 2.830627 2.522762 0.000000 24 H 3.851109 3.664172 1.753804 0.000000 25 H 3.588642 4.495730 3.059657 2.504553 0.000000 26 H 2.467668 3.639904 2.524217 3.071949 1.754560 27 H 5.161665 5.564409 3.185753 2.625655 2.511035 28 C 4.606981 5.516183 3.974072 4.855839 3.932551 29 H 3.655221 4.755550 3.620098 4.625739 3.540801 30 H 5.405800 6.483939 5.020117 5.768606 4.500102 31 H 4.970731 5.643835 4.192403 5.321036 4.818533 32 H 6.833818 7.238281 4.817714 4.716400 4.568888 33 H 6.709456 7.075058 4.886172 5.391162 5.332025 34 H 7.035009 7.758602 5.608590 5.827130 5.040057 26 27 28 29 30 26 H 0.000000 27 H 3.095806 0.000000 28 C 2.763828 3.493104 0.000000 29 H 2.050292 3.798591 1.092262 0.000000 30 H 3.477698 4.126967 1.098851 1.769911 0.000000 31 H 3.530097 4.123805 1.098965 1.770303 1.758666 32 H 4.674077 2.283177 3.489180 4.341321 3.802054 33 H 4.821741 3.405281 2.806335 3.816920 3.151093 34 H 4.780165 3.402722 2.809291 3.817871 2.619997 31 32 33 34 31 H 0.000000 32 H 3.800980 0.000000 33 H 2.618001 1.775358 0.000000 34 H 3.158896 1.775087 1.759799 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.307027 -1.582605 0.294934 2 6 0 -4.252374 -0.615280 -0.189242 3 6 0 -2.948159 -0.881296 -0.014642 4 6 0 -1.755837 -0.053577 -0.411261 5 6 0 -0.940978 0.426424 0.822702 6 6 0 0.261720 1.262731 0.443560 7 6 0 1.514673 0.775830 0.259533 8 6 0 1.903076 -0.607133 0.423623 9 6 0 3.132006 -1.149480 0.217987 10 6 0 4.353730 -0.443595 -0.223836 11 6 0 5.599554 -1.311046 -0.355195 12 1 0 6.438561 -0.698382 -0.690209 13 1 0 5.848609 -1.778264 0.606317 14 1 0 5.430850 -2.125291 -1.071565 15 8 0 4.402165 0.756415 -0.475163 16 1 0 3.248117 -2.217001 0.395642 17 1 0 1.127015 -1.299435 0.747743 18 1 0 2.305170 1.455344 -0.039946 19 6 0 -0.012322 2.729636 0.233349 20 1 0 0.878082 3.267687 -0.103568 21 1 0 -0.807392 2.884305 -0.509481 22 1 0 -0.366379 3.195700 1.163856 23 1 0 -1.605807 1.019030 1.464280 24 1 0 -0.647943 -0.449176 1.412373 25 1 0 -1.086998 -0.653130 -1.044946 26 1 0 -2.050634 0.812746 -1.011855 27 1 0 -2.695306 -1.813465 0.495269 28 6 0 -4.803546 0.619057 -0.861174 29 1 0 -4.030450 1.308167 -1.208287 30 1 0 -5.421625 0.344969 -1.727389 31 1 0 -5.461403 1.170669 -0.175118 32 1 0 -4.866559 -2.460467 0.778014 33 1 0 -5.984651 -1.101883 1.014692 34 1 0 -5.935671 -1.931438 -0.536544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5066768 0.2064403 0.1883472 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.7670248764 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.50D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002769 -0.000043 0.000276 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.617248360 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0099 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 0.000003284 -0.000024773 -0.000034468 2 6 0.000057764 -0.000065986 0.000110560 3 6 -0.000093285 0.000035100 -0.000081059 4 6 -0.000019232 -0.000067220 0.000009680 5 6 0.000022133 0.000019229 -0.000005884 6 6 -0.000042244 0.000114300 0.000039725 7 6 0.000000513 -0.000059600 0.000001895 8 6 -0.000019984 -0.000006096 -0.000046030 9 6 0.000133616 -0.000077198 -0.000062373 10 6 -0.000066907 -0.000020127 0.000025343 11 6 0.000008293 0.000020800 0.000022373 12 1 0.000012902 0.000009194 -0.000001740 13 1 -0.000047753 -0.000001216 -0.000008854 14 1 -0.000017830 0.000015080 0.000013572 15 8 0.000034356 0.000003906 0.000005974 16 1 0.000003358 -0.000000939 0.000007551 17 1 -0.000004687 0.000051150 0.000027261 18 1 0.000005135 -0.000003899 -0.000010519 19 6 -0.000006283 0.000073005 -0.000030411 20 1 0.000002943 -0.000003716 0.000006426 21 1 0.000014331 -0.000052438 -0.000012091 22 1 -0.000006249 -0.000042911 0.000027755 23 1 -0.000005703 -0.000053528 -0.000011444 24 1 -0.000022207 0.000043057 0.000006135 25 1 -0.000006228 0.000031365 -0.000009913 26 1 -0.000083071 0.000038431 -0.000023044 27 1 -0.000005490 0.000013565 -0.000008630 28 6 0.000074969 -0.000009441 -0.000008438 29 1 0.000043321 -0.000023849 0.000090689 30 1 0.000018232 0.000025697 0.000014689 31 1 0.000021735 0.000006787 -0.000024243 32 1 -0.000006822 0.000012694 -0.000010131 33 1 0.000001480 -0.000002205 -0.000005820 34 1 -0.000004389 0.000001780 -0.000014538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133616 RMS 0.000039138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298545 RMS 0.000054524 Search for a local minimum. Step number 10 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.39D-05 DEPred=-1.34D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4270D+00 3.0159D-01 Trust test= 1.04D+00 RLast= 1.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00112 0.00241 0.00494 0.00522 0.00617 Eigenvalues --- 0.00631 0.00672 0.00923 0.01209 0.01261 Eigenvalues --- 0.01439 0.01572 0.01894 0.02098 0.02137 Eigenvalues --- 0.02664 0.02692 0.02855 0.03782 0.03999 Eigenvalues --- 0.04098 0.05408 0.05444 0.06813 0.06978 Eigenvalues --- 0.07017 0.07179 0.07227 0.07253 0.07267 Eigenvalues --- 0.07274 0.09238 0.09312 0.12787 0.12878 Eigenvalues --- 0.13709 0.15856 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16010 0.16038 0.16077 0.16126 Eigenvalues --- 0.16833 0.20449 0.21877 0.21940 0.22201 Eigenvalues --- 0.22626 0.24750 0.24972 0.24999 0.25604 Eigenvalues --- 0.26166 0.27129 0.28567 0.30809 0.31094 Eigenvalues --- 0.31335 0.31614 0.31758 0.31841 0.33736 Eigenvalues --- 0.33758 0.33760 0.33772 0.33803 0.33850 Eigenvalues --- 0.33867 0.33883 0.33900 0.34020 0.34124 Eigenvalues --- 0.34240 0.34291 0.34304 0.34419 0.34525 Eigenvalues --- 0.34637 0.34675 0.34823 0.35015 0.35557 Eigenvalues --- 0.38761 0.42984 0.54582 0.57259 0.62527 Eigenvalues --- 0.91764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-4.26215898D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18796 0.17325 -0.69037 0.57263 -0.22568 RFO-DIIS coefs: -0.01779 Iteration 1 RMS(Cart)= 0.00461073 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85495 0.00007 0.00009 0.00008 0.00016 2.85511 R2 2.06838 -0.00001 -0.00000 -0.00001 -0.00001 2.06837 R3 2.07726 0.00000 -0.00000 -0.00000 -0.00000 2.07725 R4 2.07718 0.00001 -0.00002 0.00004 0.00002 2.07719 R5 2.53690 -0.00025 -0.00019 -0.00013 -0.00032 2.53658 R6 2.85272 -0.00011 -0.00010 -0.00013 -0.00022 2.85249 R7 2.84343 -0.00004 0.00020 -0.00033 -0.00013 2.84330 R8 2.06394 -0.00000 0.00009 -0.00007 0.00002 2.06396 R9 2.93794 -0.00003 -0.00021 0.00003 -0.00018 2.93776 R10 2.07730 0.00001 0.00006 0.00002 0.00007 2.07737 R11 2.06848 0.00007 0.00005 0.00004 0.00010 2.06858 R12 2.85945 0.00001 0.00018 -0.00014 0.00004 2.85949 R13 2.07423 0.00004 -0.00003 0.00012 0.00009 2.07432 R14 2.07031 -0.00004 -0.00008 -0.00002 -0.00010 2.07022 R15 2.56393 0.00002 0.00026 -0.00014 0.00012 2.56405 R16 2.84785 -0.00001 -0.00009 0.00004 -0.00005 2.84780 R17 2.73219 0.00004 -0.00112 0.00087 -0.00025 2.73194 R18 2.04956 -0.00001 0.00024 -0.00026 -0.00002 2.04954 R19 2.56801 0.00005 0.00001 0.00010 0.00011 2.56812 R20 2.05851 -0.00003 0.00023 -0.00024 -0.00000 2.05850 R21 2.79404 0.00004 0.00031 -0.00018 0.00013 2.79417 R22 2.05680 -0.00000 0.00003 -0.00004 -0.00000 2.05680 R23 2.87946 -0.00003 0.00121 -0.00101 0.00020 2.87967 R24 2.31870 -0.00002 -0.00064 0.00043 -0.00021 2.31849 R25 2.06277 -0.00000 0.00004 -0.00003 0.00001 2.06278 R26 2.07425 -0.00002 0.00002 -0.00009 -0.00006 2.07418 R27 2.07409 -0.00000 -0.00003 0.00003 -0.00001 2.07409 R28 2.06649 0.00001 -0.00004 0.00004 0.00000 2.06649 R29 2.07686 -0.00004 0.00002 -0.00012 -0.00010 2.07676 R30 2.07734 0.00003 -0.00000 0.00009 0.00009 2.07743 R31 2.06408 0.00009 0.00006 0.00012 0.00017 2.06425 R32 2.07653 0.00001 -0.00001 0.00006 0.00004 2.07657 R33 2.07674 -0.00001 -0.00002 -0.00003 -0.00005 2.07669 A1 1.95417 0.00001 0.00000 0.00007 0.00008 1.95425 A2 1.93925 0.00000 0.00000 -0.00001 -0.00000 1.93924 A3 1.93908 0.00001 -0.00009 0.00014 0.00005 1.93913 A4 1.88581 -0.00001 0.00002 -0.00003 -0.00001 1.88580 A5 1.88544 -0.00002 0.00004 -0.00012 -0.00007 1.88537 A6 1.85619 -0.00001 0.00002 -0.00006 -0.00004 1.85615 A7 2.10556 0.00016 0.00022 0.00015 0.00037 2.10593 A8 1.99468 0.00014 0.00021 0.00012 0.00032 1.99500 A9 2.18294 -0.00030 -0.00042 -0.00027 -0.00069 2.18224 A10 2.24791 -0.00028 -0.00019 -0.00045 -0.00064 2.24727 A11 2.04289 0.00013 0.00014 0.00022 0.00036 2.04326 A12 1.99228 0.00015 0.00006 0.00022 0.00028 1.99256 A13 1.95622 0.00001 -0.00025 0.00011 -0.00013 1.95609 A14 1.91140 -0.00000 0.00027 -0.00026 0.00001 1.91141 A15 1.94614 -0.00005 -0.00015 -0.00030 -0.00045 1.94570 A16 1.88287 0.00001 0.00012 0.00010 0.00022 1.88309 A17 1.90954 0.00004 -0.00014 0.00047 0.00032 1.90986 A18 1.85380 0.00000 0.00019 -0.00012 0.00007 1.85386 A19 1.96965 0.00004 0.00000 0.00016 0.00016 1.96981 A20 1.88931 0.00001 0.00037 -0.00019 0.00018 1.88949 A21 1.89720 -0.00003 0.00016 -0.00027 -0.00010 1.89709 A22 1.90655 -0.00002 -0.00063 0.00045 -0.00019 1.90637 A23 1.94334 -0.00000 -0.00011 0.00005 -0.00005 1.94329 A24 1.85344 0.00000 0.00023 -0.00023 -0.00000 1.85344 A25 2.17688 0.00001 0.00023 -0.00009 0.00014 2.17702 A26 2.01351 -0.00000 0.00000 -0.00004 -0.00004 2.01348 A27 2.09246 -0.00001 -0.00020 0.00014 -0.00005 2.09241 A28 2.18457 0.00008 0.00044 -0.00007 0.00037 2.18494 A29 2.07795 -0.00004 -0.00128 0.00093 -0.00035 2.07760 A30 2.02064 -0.00005 0.00084 -0.00086 -0.00002 2.02063 A31 2.22373 -0.00009 0.00044 -0.00068 -0.00025 2.22348 A32 2.03789 0.00005 0.00075 -0.00048 0.00027 2.03816 A33 2.02157 0.00004 -0.00118 0.00116 -0.00002 2.02155 A34 2.21672 -0.00013 0.00146 -0.00147 -0.00002 2.21670 A35 2.05241 0.00007 -0.00086 0.00087 0.00001 2.05242 A36 2.01405 0.00006 -0.00060 0.00061 0.00001 2.01406 A37 2.01480 -0.00001 -0.00089 0.00056 -0.00033 2.01447 A38 2.16608 0.00004 -0.00054 0.00060 0.00005 2.16613 A39 2.10230 -0.00003 0.00144 -0.00116 0.00028 2.10258 A40 1.91279 0.00003 -0.00053 0.00059 0.00006 1.91285 A41 1.93084 -0.00006 0.00190 -0.00178 0.00012 1.93096 A42 1.93150 -0.00001 -0.00100 0.00061 -0.00039 1.93110 A43 1.91065 0.00002 -0.00034 0.00039 0.00005 1.91071 A44 1.91157 -0.00001 0.00014 -0.00016 -0.00002 1.91154 A45 1.86590 0.00004 -0.00016 0.00035 0.00019 1.86609 A46 1.95394 -0.00001 0.00035 -0.00033 0.00003 1.95397 A47 1.94209 0.00001 0.00004 0.00008 0.00013 1.94221 A48 1.93177 0.00001 -0.00005 0.00004 -0.00001 1.93175 A49 1.88763 0.00001 -0.00015 0.00027 0.00012 1.88775 A50 1.89066 -0.00002 -0.00013 -0.00009 -0.00022 1.89044 A51 1.85402 -0.00001 -0.00010 0.00005 -0.00005 1.85397 A52 1.98110 -0.00007 -0.00027 0.00003 -0.00024 1.98086 A53 1.93082 0.00001 -0.00009 0.00009 -0.00001 1.93081 A54 1.92955 -0.00001 0.00020 -0.00025 -0.00005 1.92950 A55 1.88070 0.00002 -0.00016 0.00013 -0.00003 1.88067 A56 1.88117 0.00004 0.00026 -0.00005 0.00021 1.88138 A57 1.85522 0.00002 0.00009 0.00006 0.00015 1.85536 D1 0.00640 -0.00000 -0.00009 -0.00021 -0.00030 0.00610 D2 -3.13827 -0.00001 -0.00001 -0.00112 -0.00113 -3.13940 D3 2.11684 0.00000 -0.00006 -0.00020 -0.00027 2.11658 D4 -1.02782 -0.00001 0.00002 -0.00112 -0.00110 -1.02893 D5 -2.10346 -0.00000 -0.00009 -0.00020 -0.00029 -2.10375 D6 1.03506 -0.00001 -0.00001 -0.00112 -0.00112 1.03393 D7 -3.13395 0.00000 -0.00077 0.00021 -0.00057 -3.13452 D8 -0.00939 0.00001 0.00064 -0.00037 0.00027 -0.00911 D9 0.01107 0.00001 -0.00087 0.00122 0.00036 0.01143 D10 3.13563 0.00002 0.00055 0.00065 0.00120 3.13683 D11 -3.13911 -0.00001 -0.00196 -0.00108 -0.00304 3.14103 D12 -1.02252 -0.00003 -0.00243 -0.00083 -0.00325 -1.02577 D13 1.02781 -0.00001 -0.00225 -0.00085 -0.00310 1.02470 D14 -0.00075 -0.00002 -0.00187 -0.00204 -0.00391 -0.00466 D15 2.11584 -0.00004 -0.00234 -0.00179 -0.00413 2.11171 D16 -2.11702 -0.00002 -0.00216 -0.00181 -0.00398 -2.12100 D17 2.02319 0.00002 0.00531 0.00013 0.00543 2.02862 D18 -2.17099 0.00003 0.00547 0.00015 0.00563 -2.16536 D19 -0.12436 -0.00000 0.00579 -0.00034 0.00544 -0.11892 D20 -1.10178 0.00001 0.00392 0.00069 0.00461 -1.09717 D21 0.98723 0.00002 0.00409 0.00071 0.00480 0.99203 D22 3.03386 -0.00001 0.00440 0.00022 0.00462 3.03848 D23 -3.14006 0.00001 0.00140 -0.00025 0.00115 -3.13891 D24 -1.02773 0.00002 0.00086 0.00029 0.00115 -1.02659 D25 0.97834 0.00001 0.00141 -0.00023 0.00118 0.97952 D26 1.03750 0.00001 0.00114 -0.00006 0.00108 1.03858 D27 -3.13336 0.00001 0.00060 0.00048 0.00108 -3.13228 D28 -1.12729 0.00000 0.00115 -0.00004 0.00111 -1.12617 D29 -0.97199 -0.00002 0.00092 -0.00021 0.00072 -0.97127 D30 1.14034 -0.00001 0.00039 0.00032 0.00071 1.14106 D31 -3.13677 -0.00002 0.00094 -0.00019 0.00075 -3.13602 D32 -1.62938 -0.00002 -0.00323 -0.00127 -0.00450 -1.63388 D33 1.48438 0.00001 -0.00171 -0.00050 -0.00220 1.48217 D34 2.55132 -0.00005 -0.00327 -0.00145 -0.00471 2.54660 D35 -0.61811 -0.00001 -0.00175 -0.00067 -0.00241 -0.62053 D36 0.50980 -0.00004 -0.00310 -0.00146 -0.00456 0.50524 D37 -2.65963 -0.00000 -0.00158 -0.00069 -0.00226 -2.66189 D38 -0.02439 0.00002 0.00156 -0.00003 0.00153 -0.02285 D39 3.11084 0.00004 0.00207 0.00009 0.00216 3.11300 D40 -3.13697 -0.00002 -0.00002 -0.00084 -0.00086 -3.13783 D41 -0.00174 0.00000 0.00048 -0.00072 -0.00024 -0.00198 D42 -3.07407 -0.00001 0.00235 0.00017 0.00253 -3.07154 D43 -0.95945 0.00001 0.00244 0.00035 0.00279 -0.95665 D44 1.09785 0.00001 0.00231 0.00049 0.00280 1.10065 D45 0.04113 0.00003 0.00380 0.00091 0.00471 0.04585 D46 2.15576 0.00004 0.00389 0.00109 0.00498 2.16074 D47 -2.07013 0.00005 0.00376 0.00122 0.00499 -2.06515 D48 3.10880 0.00003 0.00307 -0.00072 0.00236 3.11116 D49 -0.03142 0.00004 0.00429 -0.00095 0.00335 -0.02807 D50 -0.02661 0.00001 0.00259 -0.00084 0.00175 -0.02486 D51 3.11635 0.00002 0.00381 -0.00107 0.00274 3.11909 D52 -0.00160 -0.00002 0.00100 -0.00140 -0.00040 -0.00200 D53 3.13672 0.00001 0.00126 -0.00023 0.00102 3.13774 D54 3.13864 -0.00003 -0.00022 -0.00118 -0.00139 3.13725 D55 -0.00623 -0.00000 0.00004 -0.00000 0.00004 -0.00619 D56 3.13013 0.00004 0.00461 -0.00039 0.00423 3.13436 D57 -0.00971 0.00003 0.00467 -0.00082 0.00385 -0.00586 D58 -0.00825 0.00001 0.00437 -0.00154 0.00283 -0.00542 D59 3.13510 0.00000 0.00442 -0.00197 0.00245 3.13755 D60 3.13615 -0.00000 -0.00059 0.00140 0.00081 3.13696 D61 -1.03862 -0.00000 -0.00014 0.00113 0.00099 -1.03763 D62 1.02617 -0.00000 0.00023 0.00082 0.00106 1.02722 D63 -0.00713 0.00001 -0.00064 0.00181 0.00118 -0.00596 D64 2.10129 0.00001 -0.00019 0.00155 0.00135 2.10265 D65 -2.11711 0.00001 0.00018 0.00124 0.00142 -2.11569 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.016719 0.001800 NO RMS Displacement 0.004609 0.001200 NO Predicted change in Energy=-2.043519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093729 -0.008505 -0.004396 2 6 0 0.065682 0.059313 1.504681 3 6 0 1.155788 -0.250156 2.224172 4 6 0 1.328130 -0.253668 3.718874 5 6 0 1.622175 -1.677336 4.269760 6 6 0 1.795090 -1.701965 5.772821 7 6 0 2.986115 -1.605927 6.415662 8 6 0 4.274573 -1.492466 5.769912 9 6 0 5.488304 -1.361209 6.366977 10 6 0 5.764488 -1.302360 7.818372 11 6 0 7.233109 -1.161060 8.199577 12 1 0 7.327190 -1.122369 9.286401 13 1 0 7.816482 -2.005991 7.811611 14 1 0 7.660606 -0.249918 7.761738 15 8 0 4.899358 -1.361443 8.686317 16 1 0 6.362496 -1.292137 5.722261 17 1 0 4.281062 -1.511545 4.680785 18 1 0 3.000594 -1.606976 7.500135 19 6 0 0.519381 -1.810477 6.567684 20 1 0 0.702311 -1.752805 7.644272 21 1 0 -0.187999 -1.014081 6.297301 22 1 0 0.008685 -2.760344 6.354461 23 1 0 0.787198 -2.333161 3.991162 24 1 0 2.506489 -2.075338 3.760124 25 1 0 2.172004 0.395418 3.992769 26 1 0 0.448996 0.158049 4.224700 27 1 0 2.046026 -0.556879 1.670726 28 6 0 -1.258177 0.497651 2.082409 29 1 0 -1.263885 0.541537 3.173867 30 1 0 -1.534716 1.492172 1.705607 31 1 0 -2.060604 -0.184907 1.769534 32 1 0 1.068964 -0.331853 -0.381711 33 1 0 -0.666483 -0.706100 -0.383549 34 1 0 -0.135406 0.970357 -0.448890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510860 0.000000 3 C 2.480500 1.342300 0.000000 4 C 3.930215 2.567953 1.504609 0.000000 5 C 4.836274 3.617220 2.537477 1.554596 0.000000 6 C 6.256090 4.930514 3.887076 2.556230 1.513175 7 C 7.220442 5.951444 4.770408 3.442409 2.543684 8 C 7.281773 6.189909 4.882870 3.797750 3.052843 9 C 8.457283 7.420555 6.096553 5.054319 4.409672 10 C 9.748192 8.613550 7.324091 6.130816 5.467359 11 C 10.936375 9.883469 8.571408 7.467853 6.869686 12 H 11.827195 10.708923 9.419237 8.230475 7.617209 13 H 11.167848 10.203811 8.869457 7.868917 7.142980 14 H 10.845678 9.845265 8.542674 7.512989 7.119977 15 O 10.022624 8.772620 7.550403 6.217421 5.508692 16 H 8.587185 7.698329 6.358629 5.516958 4.972804 17 H 6.460944 5.506783 4.170538 3.350722 2.695572 18 H 8.205056 6.880094 5.751526 4.350461 3.512878 19 C 6.827921 5.416268 4.658939 3.345661 2.552320 20 H 7.868613 6.433013 5.642790 4.248271 3.498454 21 H 6.387639 4.917899 4.356572 3.086285 2.797777 22 H 6.929279 5.610177 4.967512 3.869196 2.849954 23 H 4.674335 3.525210 2.756270 2.165881 1.097684 24 H 4.925932 3.949847 2.741319 2.169957 1.095512 25 H 4.523240 3.277215 2.139484 1.099297 2.162255 26 H 4.247259 2.748669 2.160625 1.094645 2.178765 27 H 2.630249 2.080631 1.092202 2.191397 2.861826 28 C 2.537439 1.509474 2.531114 3.151425 4.220367 29 H 3.499573 2.187800 2.717262 2.765488 3.801805 30 H 2.797852 2.157482 3.247065 3.911149 5.156221 31 H 2.796265 2.156591 3.249021 3.910010 4.694821 32 H 1.094533 2.172110 2.608609 4.109511 4.873659 33 H 1.099235 2.165026 3.213840 4.583999 5.275845 34 H 1.099204 2.164920 3.209688 4.583714 5.689027 6 7 8 9 10 6 C 0.000000 7 C 1.356838 0.000000 8 C 2.488320 1.445680 0.000000 9 C 3.756191 2.514598 1.358991 0.000000 10 C 4.483312 3.127156 2.540113 1.478610 0.000000 11 C 5.979447 4.627874 3.842660 2.538273 1.523854 12 H 6.579157 5.226844 4.671310 3.458552 2.151637 13 H 6.364453 5.043924 4.120360 2.814805 2.169290 14 H 6.361486 5.049905 4.120256 2.810555 2.169355 15 O 4.270936 2.979286 2.985455 2.392947 1.226894 16 H 4.586035 3.461100 2.098052 1.088412 2.179770 17 H 2.721922 2.166931 1.089313 2.079249 3.476889 18 H 2.108525 1.084571 2.151699 2.744659 2.798782 19 C 1.506989 2.479865 3.852148 4.993228 5.416046 20 H 2.167736 2.597464 4.042531 4.968960 5.085160 21 H 2.163540 3.230990 4.519020 5.687334 6.150518 22 H 2.156320 3.193982 4.488543 5.655437 6.115393 23 H 2.142093 3.352955 4.004061 5.356266 6.362665 24 H 2.167129 2.739027 2.739546 4.024536 5.261315 25 H 2.776629 3.246317 3.338135 4.440772 5.515763 26 H 2.769169 3.787994 4.443751 5.682615 6.580405 27 H 4.266306 4.949614 4.758683 5.878009 7.223313 28 C 5.270662 6.419979 6.940430 8.205357 9.244411 29 H 4.598390 5.760498 6.446017 7.707688 8.623770 30 H 6.150800 7.226392 7.692495 8.899043 9.922383 31 H 5.761436 7.005368 7.605736 8.916624 9.953352 32 H 6.346867 7.176560 7.033166 8.132338 9.499010 33 H 6.704623 7.770484 7.930794 9.158612 10.439560 34 H 7.041151 7.968890 8.011674 9.138838 10.407767 11 12 13 14 15 11 C 0.000000 12 H 1.091574 0.000000 13 H 1.097611 1.787512 0.000000 14 H 1.097559 1.787997 1.763683 0.000000 15 O 2.392376 2.512294 3.112903 3.116861 0.000000 16 H 2.629114 3.696288 2.643680 2.632636 3.306237 17 H 4.606443 5.535526 4.748236 4.743974 4.055750 18 H 4.313032 4.705850 4.842418 4.860633 2.252248 19 C 6.939666 7.362824 7.404949 7.406632 4.886148 20 H 6.581022 6.854418 7.120641 7.119714 4.342145 21 H 7.662448 8.088542 8.206628 8.020543 5.631098 22 H 7.625908 8.052314 7.978348 8.175241 5.595817 23 H 7.786806 8.501592 8.007104 8.111774 6.316532 24 H 6.548709 7.395069 6.679476 6.775692 5.522939 25 H 6.762740 7.543353 7.225681 6.689271 5.705648 26 H 7.972696 8.635383 8.475190 8.042660 6.482330 27 H 8.360428 9.284879 8.550354 8.289641 7.616255 28 C 10.595895 11.323890 11.020046 10.599920 9.218626 29 H 10.017760 10.674185 10.509597 10.065858 8.484928 30 H 11.228804 11.951470 11.703219 11.147445 9.913160 31 H 11.343344 12.062869 11.720917 11.419837 9.882672 32 H 10.598244 11.543946 10.745337 10.477224 9.897530 33 H 11.673928 12.553088 11.866384 11.657367 10.661638 34 H 11.560014 12.443702 11.845972 11.387769 10.688225 16 17 18 19 20 16 H 0.000000 17 H 2.337772 0.000000 18 H 3.816064 3.097974 0.000000 19 C 5.926670 4.219004 2.658439 0.000000 20 H 5.995334 4.652733 2.307411 1.093541 0.000000 21 H 6.581563 4.778399 3.459113 1.098972 1.775584 22 H 6.551811 4.755408 3.405048 1.099328 1.777602 23 H 5.929957 3.654822 4.211812 2.642610 3.699896 24 H 4.396838 2.077160 3.801472 3.449804 4.294845 25 H 4.837274 2.925407 4.122835 3.771913 4.484232 26 H 6.270184 4.204793 4.511589 3.060983 3.925430 27 H 5.965522 3.868750 5.999659 5.280374 6.238514 28 C 8.632874 6.439844 7.205438 5.348350 6.312083 29 H 8.247325 6.101835 6.443484 4.497777 5.395782 30 H 9.287187 7.190082 7.984379 6.226282 7.127545 31 H 9.370093 7.102963 7.776748 5.685160 6.678665 32 H 8.136468 6.110492 8.214659 7.126181 8.159041 33 H 9.329036 7.125617 8.741367 7.137616 8.210670 34 H 9.242550 7.209618 8.925477 7.575889 8.580015 21 22 23 24 25 21 H 0.000000 22 H 1.758234 0.000000 23 H 2.830063 2.524628 0.000000 24 H 3.850169 3.665903 1.753800 0.000000 25 H 3.587083 4.496262 3.059875 2.504125 0.000000 26 H 2.464817 3.639611 2.524885 3.071990 1.754677 27 H 5.158012 5.562678 3.181862 2.623609 2.512891 28 C 4.603903 5.519954 3.979998 4.858776 3.927602 29 H 3.651482 4.757944 3.624748 4.626818 3.535149 30 H 5.401721 6.486741 5.024760 5.768839 4.491519 31 H 4.969392 5.651229 4.202452 5.328651 4.816069 32 H 6.830416 7.238630 4.817327 4.718157 4.569649 33 H 6.705039 7.076478 4.888620 5.395608 5.331276 34 H 7.032201 7.760443 5.610570 5.828521 5.038157 26 27 28 29 30 26 H 0.000000 27 H 3.095870 0.000000 28 C 2.760286 3.492746 0.000000 29 H 2.045795 3.797560 1.092354 0.000000 30 H 3.472870 4.125717 1.098875 1.769983 0.000000 31 H 3.527543 4.124626 1.098939 1.770490 1.758760 32 H 4.673691 2.284247 3.489348 4.341328 3.803040 33 H 4.819441 3.405880 2.807145 3.816896 3.154489 34 H 4.779521 3.403508 2.809189 3.818602 2.621492 31 32 33 34 31 H 0.000000 32 H 3.800480 0.000000 33 H 2.617438 1.775342 0.000000 34 H 3.156332 1.775041 1.759779 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.311090 -1.579353 0.296373 2 6 0 -4.255187 -0.613522 -0.188330 3 6 0 -2.951377 -0.879999 -0.012717 4 6 0 -1.759013 -0.053128 -0.410712 5 6 0 -0.940087 0.422511 0.822130 6 6 0 0.261996 1.259333 0.442098 7 6 0 1.515244 0.773187 0.257593 8 6 0 1.904750 -0.609521 0.420058 9 6 0 3.134899 -1.149884 0.216104 10 6 0 4.356580 -0.441599 -0.222209 11 6 0 5.602348 -1.308674 -0.357750 12 1 0 6.441724 -0.694409 -0.688902 13 1 0 5.850768 -1.781489 0.601147 14 1 0 5.433506 -2.118581 -1.078984 15 8 0 4.404812 0.759473 -0.467910 16 1 0 3.251807 -2.217756 0.391094 17 1 0 1.128687 -1.303635 0.740270 18 1 0 2.305309 1.453780 -0.040540 19 6 0 -0.012398 2.726520 0.234532 20 1 0 0.876754 3.264620 -0.105601 21 1 0 -0.810678 2.882347 -0.504527 22 1 0 -0.362103 3.191835 1.167115 23 1 0 -1.602446 1.013556 1.467775 24 1 0 -0.645777 -0.455127 1.408029 25 1 0 -1.092959 -0.652078 -1.047960 26 1 0 -2.054714 0.815010 -1.008327 27 1 0 -2.698914 -1.811698 0.498266 28 6 0 -4.804276 0.619959 -0.863266 29 1 0 -4.029906 1.309059 -1.207839 30 1 0 -5.418704 0.344933 -1.731808 31 1 0 -5.465066 1.171699 -0.180181 32 1 0 -4.871804 -2.457147 0.780633 33 1 0 -5.988629 -1.097184 1.015242 34 1 0 -5.939676 -1.928505 -0.535025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5101129 0.2062054 0.1881890 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.6956475360 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.50D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000467 -0.000010 0.000026 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617251030 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0099 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 -0.000011892 -0.000019576 0.000009767 2 6 -0.000006420 0.000007252 -0.000013852 3 6 0.000041561 0.000017032 -0.000046792 4 6 -0.000018293 -0.000055669 0.000022555 5 6 0.000024467 0.000052922 0.000043054 6 6 0.000044528 -0.000001259 0.000016731 7 6 -0.000158111 -0.000063439 0.000017421 8 6 0.000090254 0.000039410 -0.000045960 9 6 0.000071230 -0.000040047 -0.000073598 10 6 0.000071913 -0.000032571 -0.000128272 11 6 -0.000064818 0.000021920 0.000054282 12 1 0.000012820 0.000010884 -0.000001899 13 1 -0.000038493 -0.000006021 -0.000019845 14 1 0.000001767 0.000008453 0.000015880 15 8 -0.000031668 0.000012624 0.000121541 16 1 0.000002877 -0.000001751 0.000009575 17 1 -0.000012114 0.000012513 0.000028407 18 1 0.000020642 0.000003094 -0.000006115 19 6 -0.000028592 0.000078376 -0.000013990 20 1 0.000006018 -0.000004104 0.000005725 21 1 0.000003070 -0.000033969 -0.000003867 22 1 0.000009270 -0.000025894 0.000012816 23 1 -0.000004722 -0.000027788 -0.000008156 24 1 -0.000009513 0.000024913 -0.000002994 25 1 -0.000004697 0.000011043 0.000011977 26 1 -0.000002699 0.000008898 -0.000002919 27 1 -0.000013398 -0.000001103 -0.000005829 28 6 0.000002777 -0.000006506 0.000005838 29 1 -0.000001013 -0.000019051 -0.000000677 30 1 0.000007243 0.000012939 0.000011115 31 1 -0.000005325 0.000014395 -0.000010747 32 1 0.000003157 0.000005384 0.000002326 33 1 0.000001883 -0.000003621 -0.000001005 34 1 -0.000003707 0.000000319 -0.000002493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158111 RMS 0.000036111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113752 RMS 0.000024159 Search for a local minimum. Step number 11 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.67D-06 DEPred=-2.04D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.4270D+00 6.8324D-02 Trust test= 1.31D+00 RLast= 2.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00107 0.00242 0.00293 0.00496 0.00600 Eigenvalues --- 0.00631 0.00675 0.00954 0.01230 0.01276 Eigenvalues --- 0.01442 0.01580 0.01884 0.02116 0.02140 Eigenvalues --- 0.02675 0.02680 0.02856 0.03782 0.03998 Eigenvalues --- 0.04118 0.05406 0.05462 0.06816 0.06977 Eigenvalues --- 0.06998 0.07179 0.07232 0.07251 0.07274 Eigenvalues --- 0.07279 0.09258 0.09319 0.12782 0.12875 Eigenvalues --- 0.13832 0.15937 0.15992 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16018 0.16042 0.16121 0.16206 Eigenvalues --- 0.16863 0.20408 0.21804 0.21950 0.22266 Eigenvalues --- 0.22872 0.24703 0.24979 0.24999 0.25465 Eigenvalues --- 0.27119 0.28463 0.28606 0.30804 0.31127 Eigenvalues --- 0.31340 0.31620 0.31786 0.33147 0.33737 Eigenvalues --- 0.33754 0.33758 0.33764 0.33774 0.33807 Eigenvalues --- 0.33867 0.33882 0.33890 0.34018 0.34122 Eigenvalues --- 0.34217 0.34300 0.34303 0.34320 0.34499 Eigenvalues --- 0.34674 0.34784 0.35013 0.35143 0.36146 Eigenvalues --- 0.39558 0.42984 0.54836 0.59843 0.62667 Eigenvalues --- 0.92950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.94166129D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98183 -0.80860 -0.30041 0.04349 0.18062 RFO-DIIS coefs: -0.08553 -0.01139 Iteration 1 RMS(Cart)= 0.00447672 RMS(Int)= 0.00000673 Iteration 2 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85511 -0.00001 0.00009 -0.00009 0.00000 2.85512 R2 2.06837 0.00000 -0.00002 0.00001 -0.00000 2.06837 R3 2.07725 0.00000 -0.00001 0.00001 0.00000 2.07726 R4 2.07719 0.00000 0.00002 -0.00001 0.00001 2.07720 R5 2.53658 0.00001 -0.00021 0.00018 -0.00003 2.53655 R6 2.85249 -0.00000 -0.00010 0.00008 -0.00002 2.85247 R7 2.84330 0.00005 -0.00004 0.00019 0.00015 2.84345 R8 2.06396 -0.00001 0.00000 -0.00001 -0.00001 2.06396 R9 2.93776 -0.00002 -0.00019 -0.00002 -0.00021 2.93755 R10 2.07737 0.00001 0.00005 0.00004 0.00009 2.07746 R11 2.06858 0.00000 0.00004 -0.00006 -0.00002 2.06856 R12 2.85949 -0.00001 0.00008 -0.00012 -0.00004 2.85945 R13 2.07432 0.00002 0.00011 0.00001 0.00012 2.07444 R14 2.07022 -0.00002 -0.00014 0.00005 -0.00010 2.07012 R15 2.56405 -0.00005 0.00019 -0.00023 -0.00004 2.56401 R16 2.84780 0.00001 -0.00010 0.00010 -0.00000 2.84780 R17 2.73194 0.00011 -0.00036 0.00048 0.00012 2.73206 R18 2.04954 -0.00001 0.00003 -0.00004 -0.00001 2.04953 R19 2.56812 0.00001 0.00004 0.00002 0.00007 2.56819 R20 2.05850 -0.00003 -0.00004 -0.00003 -0.00006 2.05844 R21 2.79417 0.00003 0.00015 0.00001 0.00016 2.79432 R22 2.05680 -0.00000 0.00004 -0.00007 -0.00003 2.05677 R23 2.87967 -0.00007 0.00014 -0.00018 -0.00005 2.87962 R24 2.31849 0.00011 -0.00032 0.00032 -0.00000 2.31849 R25 2.06278 -0.00000 0.00004 -0.00005 -0.00001 2.06276 R26 2.07418 -0.00001 -0.00012 0.00008 -0.00004 2.07415 R27 2.07409 0.00000 -0.00000 0.00000 0.00000 2.07409 R28 2.06649 0.00001 0.00001 0.00001 0.00002 2.06651 R29 2.07676 -0.00002 -0.00011 -0.00003 -0.00013 2.07662 R30 2.07743 0.00001 0.00010 -0.00001 0.00009 2.07752 R31 2.06425 -0.00000 0.00011 -0.00009 0.00001 2.06426 R32 2.07657 0.00001 0.00006 -0.00002 0.00004 2.07662 R33 2.07669 -0.00000 -0.00007 0.00003 -0.00003 2.07666 A1 1.95425 -0.00001 0.00004 -0.00007 -0.00003 1.95421 A2 1.93924 0.00000 -0.00001 0.00000 -0.00000 1.93924 A3 1.93913 0.00000 0.00003 0.00002 0.00005 1.93918 A4 1.88580 0.00000 0.00000 0.00001 0.00001 1.88581 A5 1.88537 -0.00000 -0.00006 0.00003 -0.00003 1.88534 A6 1.85615 -0.00000 -0.00001 0.00001 0.00000 1.85615 A7 2.10593 0.00001 0.00021 -0.00017 0.00004 2.10597 A8 1.99500 0.00001 0.00020 -0.00018 0.00002 1.99503 A9 2.18224 -0.00002 -0.00042 0.00035 -0.00007 2.18218 A10 2.24727 -0.00004 -0.00039 0.00029 -0.00010 2.24717 A11 2.04326 0.00001 0.00026 -0.00022 0.00004 2.04330 A12 1.99256 0.00003 0.00013 -0.00007 0.00006 1.99262 A13 1.95609 0.00002 -0.00011 0.00010 -0.00001 1.95608 A14 1.91141 -0.00000 -0.00012 0.00016 0.00004 1.91145 A15 1.94570 -0.00001 -0.00033 0.00016 -0.00016 1.94553 A16 1.88309 -0.00001 0.00012 -0.00012 0.00000 1.88309 A17 1.90986 0.00000 0.00045 -0.00018 0.00027 1.91013 A18 1.85386 -0.00000 0.00000 -0.00014 -0.00014 1.85373 A19 1.96981 0.00004 0.00023 0.00011 0.00034 1.97015 A20 1.88949 -0.00001 0.00015 -0.00006 0.00009 1.88958 A21 1.89709 -0.00002 -0.00007 -0.00012 -0.00019 1.89690 A22 1.90637 -0.00001 -0.00019 -0.00001 -0.00020 1.90617 A23 1.94329 -0.00001 -0.00013 0.00012 -0.00001 1.94328 A24 1.85344 0.00000 0.00001 -0.00005 -0.00004 1.85340 A25 2.17702 -0.00000 0.00020 -0.00009 0.00010 2.17712 A26 2.01348 0.00001 -0.00010 0.00009 -0.00001 2.01347 A27 2.09241 -0.00000 -0.00005 -0.00002 -0.00007 2.09234 A28 2.18494 0.00003 0.00068 -0.00035 0.00034 2.18528 A29 2.07760 0.00001 -0.00062 0.00047 -0.00015 2.07745 A30 2.02063 -0.00004 -0.00007 -0.00012 -0.00019 2.02044 A31 2.22348 -0.00003 -0.00053 0.00032 -0.00020 2.22327 A32 2.03816 0.00001 0.00057 -0.00044 0.00013 2.03829 A33 2.02155 0.00003 -0.00004 0.00012 0.00008 2.02162 A34 2.21670 -0.00009 -0.00046 0.00022 -0.00024 2.21646 A35 2.05242 0.00006 0.00022 -0.00003 0.00019 2.05261 A36 2.01406 0.00004 0.00024 -0.00019 0.00005 2.01411 A37 2.01447 0.00004 -0.00032 0.00020 -0.00012 2.01435 A38 2.16613 0.00006 0.00000 0.00023 0.00023 2.16636 A39 2.10258 -0.00009 0.00032 -0.00043 -0.00011 2.10248 A40 1.91285 0.00003 0.00013 0.00005 0.00019 1.91303 A41 1.93096 -0.00007 -0.00001 -0.00023 -0.00025 1.93072 A42 1.93110 0.00002 -0.00051 0.00038 -0.00013 1.93097 A43 1.91071 0.00002 0.00007 0.00010 0.00017 1.91087 A44 1.91154 -0.00002 0.00002 -0.00015 -0.00013 1.91141 A45 1.86609 0.00002 0.00031 -0.00016 0.00015 1.86625 A46 1.95397 -0.00001 0.00001 -0.00003 -0.00002 1.95395 A47 1.94221 0.00002 0.00024 0.00007 0.00031 1.94252 A48 1.93175 -0.00001 -0.00007 -0.00014 -0.00021 1.93154 A49 1.88775 0.00001 0.00013 0.00008 0.00021 1.88796 A50 1.89044 -0.00001 -0.00027 -0.00001 -0.00028 1.89016 A51 1.85397 0.00000 -0.00005 0.00005 -0.00000 1.85397 A52 1.98086 -0.00001 -0.00011 0.00010 -0.00001 1.98085 A53 1.93081 -0.00000 0.00001 -0.00009 -0.00007 1.93074 A54 1.92950 0.00001 -0.00004 0.00014 0.00010 1.92960 A55 1.88067 0.00000 -0.00009 -0.00000 -0.00009 1.88058 A56 1.88138 -0.00000 0.00016 -0.00009 0.00007 1.88145 A57 1.85536 -0.00000 0.00008 -0.00007 0.00001 1.85537 D1 0.00610 -0.00000 -0.00043 -0.00062 -0.00106 0.00504 D2 -3.13940 -0.00000 -0.00123 -0.00006 -0.00128 -3.14069 D3 2.11658 -0.00001 -0.00040 -0.00066 -0.00107 2.11551 D4 -1.02893 -0.00000 -0.00120 -0.00010 -0.00130 -1.03022 D5 -2.10375 -0.00000 -0.00041 -0.00063 -0.00103 -2.10479 D6 1.03393 -0.00000 -0.00120 -0.00006 -0.00126 1.03267 D7 -3.13452 0.00000 -0.00043 0.00030 -0.00013 -3.13464 D8 -0.00911 0.00000 0.00015 0.00007 0.00022 -0.00890 D9 0.01143 0.00000 0.00046 -0.00033 0.00013 0.01155 D10 3.13683 0.00000 0.00103 -0.00056 0.00047 3.13730 D11 3.14103 -0.00002 -0.00375 -0.00154 -0.00529 3.13575 D12 -1.02577 -0.00002 -0.00392 -0.00154 -0.00546 -1.03124 D13 1.02470 -0.00002 -0.00384 -0.00159 -0.00544 1.01926 D14 -0.00466 -0.00001 -0.00458 -0.00095 -0.00553 -0.01019 D15 2.11171 -0.00002 -0.00476 -0.00095 -0.00570 2.10601 D16 -2.12100 -0.00002 -0.00468 -0.00100 -0.00568 -2.12667 D17 2.02862 0.00001 0.00559 -0.00008 0.00551 2.03413 D18 -2.16536 0.00001 0.00559 -0.00006 0.00553 -2.15983 D19 -0.11892 -0.00000 0.00533 -0.00004 0.00529 -0.11363 D20 -1.09717 0.00001 0.00503 0.00014 0.00517 -1.09200 D21 0.99203 0.00001 0.00503 0.00016 0.00519 0.99722 D22 3.03848 -0.00000 0.00476 0.00019 0.00495 3.04343 D23 -3.13891 -0.00000 0.00004 0.00003 0.00006 -3.13885 D24 -1.02659 0.00001 0.00004 0.00004 0.00009 -1.02650 D25 0.97952 -0.00001 0.00009 -0.00011 -0.00001 0.97951 D26 1.03858 -0.00001 0.00017 -0.00015 0.00002 1.03860 D27 -3.13228 0.00000 0.00018 -0.00014 0.00004 -3.13224 D28 -1.12617 -0.00001 0.00023 -0.00029 -0.00006 -1.12623 D29 -0.97127 0.00000 -0.00013 0.00017 0.00004 -0.97123 D30 1.14106 0.00001 -0.00012 0.00019 0.00006 1.14112 D31 -3.13602 -0.00000 -0.00007 0.00004 -0.00004 -3.13606 D32 -1.63388 -0.00001 -0.00550 -0.00005 -0.00555 -1.63943 D33 1.48217 -0.00001 -0.00327 -0.00103 -0.00431 1.47787 D34 2.54660 -0.00002 -0.00570 -0.00003 -0.00574 2.54087 D35 -0.62053 -0.00002 -0.00348 -0.00102 -0.00450 -0.62502 D36 0.50524 -0.00002 -0.00552 -0.00004 -0.00556 0.49968 D37 -2.66189 -0.00001 -0.00329 -0.00103 -0.00432 -2.66621 D38 -0.02285 0.00000 0.00177 -0.00081 0.00096 -0.02189 D39 3.11300 0.00001 0.00244 -0.00119 0.00124 3.11424 D40 -3.13783 -0.00000 -0.00055 0.00022 -0.00033 -3.13816 D41 -0.00198 0.00000 0.00012 -0.00017 -0.00005 -0.00203 D42 -3.07154 -0.00000 0.00330 0.00049 0.00379 -3.06775 D43 -0.95665 0.00001 0.00365 0.00061 0.00426 -0.95239 D44 1.10065 0.00002 0.00369 0.00063 0.00431 1.10497 D45 0.04585 0.00000 0.00542 -0.00045 0.00497 0.05081 D46 2.16074 0.00002 0.00576 -0.00033 0.00544 2.16617 D47 -2.06515 0.00003 0.00580 -0.00031 0.00549 -2.05965 D48 3.11116 0.00001 0.00299 -0.00074 0.00225 3.11340 D49 -0.02807 0.00001 0.00411 -0.00169 0.00242 -0.02566 D50 -0.02486 0.00001 0.00234 -0.00037 0.00197 -0.02289 D51 3.11909 0.00000 0.00346 -0.00132 0.00214 3.12124 D52 -0.00200 -0.00002 -0.00055 -0.00057 -0.00112 -0.00313 D53 3.13774 -0.00001 0.00120 -0.00096 0.00024 3.13798 D54 3.13725 -0.00001 -0.00166 0.00037 -0.00129 3.13595 D55 -0.00619 -0.00000 0.00009 -0.00002 0.00007 -0.00612 D56 3.13436 0.00002 0.00539 -0.00185 0.00354 3.13790 D57 -0.00586 0.00001 0.00430 -0.00124 0.00306 -0.00279 D58 -0.00542 0.00000 0.00367 -0.00147 0.00220 -0.00322 D59 3.13755 -0.00001 0.00259 -0.00086 0.00173 3.13927 D60 3.13696 0.00000 0.00069 0.00096 0.00164 3.13860 D61 -1.03763 0.00000 0.00086 0.00096 0.00182 -1.03581 D62 1.02722 -0.00001 0.00091 0.00086 0.00177 1.02899 D63 -0.00596 0.00001 0.00173 0.00037 0.00210 -0.00386 D64 2.10265 0.00001 0.00189 0.00038 0.00227 2.10492 D65 -2.11569 0.00000 0.00194 0.00028 0.00222 -2.11347 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.013166 0.001800 NO RMS Displacement 0.004475 0.001200 NO Predicted change in Energy=-9.602596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091007 -0.010408 -0.005760 2 6 0 0.062775 0.058635 1.503260 3 6 0 1.152482 -0.251114 2.223210 4 6 0 1.324439 -0.253368 3.718039 5 6 0 1.624874 -1.675398 4.269390 6 6 0 1.797485 -1.699302 5.772477 7 6 0 2.988394 -1.603984 6.415596 8 6 0 4.277322 -1.490923 5.770567 9 6 0 5.490925 -1.362819 6.368657 10 6 0 5.765884 -1.306444 7.820467 11 6 0 7.234008 -1.163671 8.202938 12 1 0 7.327652 -1.128660 9.289918 13 1 0 7.819011 -2.006083 7.812016 14 1 0 7.659809 -0.250051 7.768620 15 8 0 4.900311 -1.368074 8.687791 16 1 0 6.365682 -1.293288 5.724787 17 1 0 4.284320 -1.507331 4.681434 18 1 0 3.002495 -1.605609 7.500069 19 6 0 0.521641 -1.807867 6.567115 20 1 0 0.703936 -1.745838 7.643581 21 1 0 -0.187811 -1.014563 6.293385 22 1 0 0.013671 -2.760024 6.357364 23 1 0 0.793043 -2.335281 3.990714 24 1 0 2.511116 -2.069280 3.760012 25 1 0 2.165253 0.399725 3.992017 26 1 0 0.443296 0.154674 4.223324 27 1 0 2.042668 -0.558793 1.670219 28 6 0 -1.260710 0.498778 2.080447 29 1 0 -1.268115 0.538476 3.172061 30 1 0 -1.533436 1.495680 1.707107 31 1 0 -2.064764 -0.179963 1.763530 32 1 0 1.066378 -0.333812 -0.382671 33 1 0 -0.668977 -0.708519 -0.384423 34 1 0 -0.138307 0.968019 -0.451132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510862 0.000000 3 C 2.480519 1.342287 0.000000 4 C 3.930275 2.567954 1.504688 0.000000 5 C 4.837545 3.619185 2.537438 1.554483 0.000000 6 C 6.257192 4.932116 3.887231 2.556406 1.513154 7 C 7.222752 5.954376 4.772518 3.445247 2.543715 8 C 7.285816 6.194630 4.887279 3.803148 3.053366 9 C 8.462938 7.426805 6.102680 5.061251 4.410327 10 C 9.753654 8.619512 7.329835 6.137208 5.467562 11 C 10.942358 9.889707 8.577579 7.474355 6.870011 12 H 11.833391 10.715416 9.425559 8.237144 7.617500 13 H 11.172394 10.208950 8.874529 7.874777 7.143310 14 H 10.852888 9.852155 8.549671 7.519583 7.120159 15 O 10.027487 8.778083 7.555437 6.223172 5.508648 16 H 8.593981 7.705558 6.365895 5.524727 4.973877 17 H 6.464862 5.511305 4.174848 3.355808 2.696420 18 H 8.207247 6.882832 5.753472 4.352951 3.512833 19 C 6.827810 5.416366 4.657354 3.343380 2.552295 20 H 7.867643 6.432009 5.640550 4.245276 3.498321 21 H 6.384770 4.915266 4.352650 3.082000 2.796263 22 H 6.932222 5.613339 4.968173 3.868782 2.851670 23 H 4.676504 3.528675 2.756268 2.165893 1.097747 24 H 4.927162 3.951624 2.741054 2.169678 1.095461 25 H 4.522491 3.275770 2.139620 1.099347 2.162193 26 H 4.246941 2.748230 2.160570 1.094635 2.178856 27 H 2.630326 2.080642 1.092199 2.191507 2.859554 28 C 2.537452 1.509464 2.531050 3.151258 4.224346 29 H 3.499576 2.187788 2.717179 2.765221 3.804570 30 H 2.800184 2.157439 3.245275 3.907745 5.157126 31 H 2.794009 2.156640 3.250699 3.913080 4.704157 32 H 1.094533 2.172089 2.608615 4.109609 4.873750 33 H 1.099236 2.165025 3.213516 4.583782 5.277744 34 H 1.099209 2.164962 3.210066 4.584037 5.690324 6 7 8 9 10 6 C 0.000000 7 C 1.356817 0.000000 8 C 2.488577 1.445745 0.000000 9 C 3.756348 2.514563 1.359027 0.000000 10 C 4.482944 3.126762 2.540067 1.478693 0.000000 11 C 5.979116 4.627494 3.842592 2.538225 1.523829 12 H 6.578812 5.226549 4.671357 3.458636 2.151746 13 H 6.364952 5.044455 4.120250 2.813726 2.169078 14 H 6.360170 5.048358 4.119854 2.811086 2.169241 15 O 4.270398 2.978917 2.985532 2.393165 1.226893 16 H 4.586453 3.461188 2.098191 1.088395 2.179864 17 H 2.722421 2.167045 1.089279 2.079303 3.476912 18 H 2.108412 1.084566 2.151631 2.744326 2.797941 19 C 1.506989 2.479798 3.852282 4.993119 5.415201 20 H 2.167728 2.597464 4.042555 4.968642 5.084061 21 H 2.163704 3.232744 4.520805 5.689903 6.153346 22 H 2.156204 3.191990 4.487055 5.652665 6.110771 23 H 2.141974 3.351778 4.002626 5.354474 6.360398 24 H 2.167064 2.737959 2.737939 4.022857 5.259536 25 H 2.776905 3.250561 3.346435 4.451412 5.525629 26 H 2.769644 3.791630 4.449911 5.690677 6.588190 27 H 4.264902 4.950295 4.761869 5.883218 7.228199 28 C 5.274011 6.424174 6.945912 8.212117 9.250928 29 H 4.600838 5.764419 6.451555 7.714776 8.630675 30 H 6.150624 7.226668 7.693921 8.901838 9.924975 31 H 5.770356 7.014554 7.615577 8.927194 9.963659 32 H 6.347040 7.178016 7.036434 8.137315 9.503833 33 H 6.706153 7.772932 7.934855 9.163874 10.444384 34 H 7.042385 7.971412 8.015841 9.144976 10.414029 11 12 13 14 15 11 C 0.000000 12 H 1.091567 0.000000 13 H 1.097592 1.787596 0.000000 14 H 1.097561 1.787912 1.763767 0.000000 15 O 2.392280 2.512342 3.113334 3.116036 0.000000 16 H 2.629073 3.696302 2.641357 2.634456 3.306403 17 H 4.606490 5.535647 4.747982 4.743985 4.055827 18 H 4.312196 4.705106 4.843193 4.858007 2.251402 19 C 6.938788 7.361845 7.405449 7.404313 4.885021 20 H 6.579790 6.853098 7.121825 7.115981 4.340811 21 H 7.664987 8.091626 8.209663 8.021592 5.634460 22 H 7.621532 8.047083 7.975448 8.170376 5.589961 23 H 7.784699 8.499330 8.004683 8.110070 6.314085 24 H 6.547169 7.393486 6.678059 6.774036 5.521136 25 H 6.772617 7.553415 7.235004 6.698887 5.714538 26 H 7.980547 8.643592 8.482261 8.050527 6.489623 27 H 8.366140 9.290619 8.554674 8.296872 7.620195 28 C 10.602305 11.330710 11.025722 10.606211 9.224983 29 H 10.024626 10.681513 10.515694 10.072634 8.491624 30 H 11.231030 11.954291 11.704722 11.149228 9.915853 31 H 11.353450 12.073277 11.730640 11.429495 9.892890 32 H 10.603821 11.549645 10.749299 10.484460 9.901617 33 H 11.679345 12.558481 11.870603 11.664089 10.665694 34 H 11.566679 12.450890 11.850898 11.395553 10.694153 16 17 18 19 20 16 H 0.000000 17 H 2.338048 0.000000 18 H 3.815783 3.097974 0.000000 19 C 5.926814 4.219463 2.658185 0.000000 20 H 5.995160 4.652994 2.307300 1.093552 0.000000 21 H 6.584016 4.779243 3.461716 1.098901 1.775670 22 H 6.549772 4.755673 3.401694 1.099378 1.777468 23 H 5.928496 3.653986 4.210662 2.643798 3.701192 24 H 4.395473 2.075827 3.800588 3.450532 4.295651 25 H 4.848957 2.933019 4.126592 3.769092 4.480268 26 H 6.278985 4.210177 4.514992 3.057951 3.921484 27 H 5.972223 3.871969 6.000353 5.277623 6.235569 28 C 8.640288 6.444918 7.209415 5.350475 6.312415 29 H 8.255097 6.106805 6.447237 4.498327 5.394586 30 H 9.290650 7.191035 7.984427 6.225468 7.124253 31 H 9.381017 7.112450 7.785722 5.693329 6.685257 32 H 8.142743 6.113710 8.216058 7.125244 8.157567 33 H 9.335461 7.129948 8.743551 7.137928 8.210344 34 H 9.249722 7.213197 8.928034 7.576072 8.578972 21 22 23 24 25 21 H 0.000000 22 H 1.758216 0.000000 23 H 2.829959 2.527620 0.000000 24 H 3.848976 3.668868 1.753783 0.000000 25 H 3.582376 4.495351 3.059937 2.503884 0.000000 26 H 2.459789 3.637880 2.525135 3.071891 1.754619 27 H 5.153293 5.561616 3.178390 2.620735 2.514862 28 C 4.603277 5.525925 3.987343 4.862359 3.924428 29 H 3.649883 4.761221 3.630020 4.629111 3.532647 30 H 5.398700 6.490720 5.030271 5.769035 4.483552 31 H 4.973841 5.663913 4.215780 5.337991 4.816144 32 H 6.826868 7.240356 4.817373 4.718150 4.569847 33 H 6.702111 7.079997 4.891388 5.398241 5.330506 34 H 7.030049 7.763827 5.613305 5.829096 5.036955 26 27 28 29 30 26 H 0.000000 27 H 3.096025 0.000000 28 C 2.759341 3.492714 0.000000 29 H 2.044843 3.797475 1.092361 0.000000 30 H 3.469454 4.124409 1.098898 1.769951 0.000000 31 H 3.528871 4.125921 1.098922 1.770527 1.758770 32 H 4.673547 2.284320 3.489340 4.341298 3.804373 33 H 4.818048 3.405436 2.807721 3.816090 3.159159 34 H 4.780202 3.404106 2.808712 3.819490 2.623511 31 32 33 34 31 H 0.000000 32 H 3.799198 0.000000 33 H 2.615587 1.775349 0.000000 34 H 3.151798 1.775026 1.759784 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313762 -1.578296 0.297159 2 6 0 -4.258349 -0.611999 -0.187687 3 6 0 -2.954388 -0.878033 -0.012624 4 6 0 -1.762499 -0.050553 -0.411073 5 6 0 -0.938888 0.418692 0.820953 6 6 0 0.262790 1.256103 0.441021 7 6 0 1.516237 0.770657 0.256180 8 6 0 1.906704 -0.612047 0.416939 9 6 0 3.137961 -1.150623 0.214707 10 6 0 4.359384 -0.439987 -0.220789 11 6 0 5.605477 -1.306039 -0.359570 12 1 0 6.445160 -0.690028 -0.686654 13 1 0 5.852713 -1.783798 0.597158 14 1 0 5.437473 -2.112095 -1.085302 15 8 0 4.407192 0.761945 -0.462328 16 1 0 3.255847 -2.218708 0.387621 17 1 0 1.130649 -1.307610 0.733894 18 1 0 2.306055 1.452072 -0.040714 19 6 0 -0.011922 2.723528 0.235567 20 1 0 0.875935 3.261445 -0.108252 21 1 0 -0.813704 2.880440 -0.499354 22 1 0 -0.356711 3.188361 1.170276 23 1 0 -1.598391 1.007478 1.471672 24 1 0 -0.643581 -0.461944 1.401736 25 1 0 -1.099228 -0.647304 -1.053352 26 1 0 -2.059527 0.820372 -1.003939 27 1 0 -2.701345 -1.809850 0.497852 28 6 0 -4.808038 0.621317 -0.862413 29 1 0 -4.034139 1.313226 -1.202406 30 1 0 -5.417972 0.346278 -1.734142 31 1 0 -5.473283 1.169850 -0.181098 32 1 0 -4.873953 -2.456553 0.780105 33 1 0 -5.990549 -1.096824 1.017203 34 1 0 -5.943222 -1.926683 -0.533904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5132958 0.2059493 0.1880008 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.5893294196 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.50D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000603 -0.000040 0.000002 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617252389 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0099 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 -0.000001371 -0.000003282 0.000008346 2 6 -0.000020537 -0.000011160 -0.000013340 3 6 0.000038250 0.000003047 -0.000001875 4 6 -0.000008532 -0.000010620 0.000001740 5 6 0.000001384 0.000017089 0.000036365 6 6 0.000055299 0.000012306 -0.000028325 7 6 -0.000123245 -0.000023317 0.000024872 8 6 0.000095860 0.000006400 -0.000010121 9 6 -0.000020863 0.000003573 -0.000017776 10 6 0.000104930 -0.000008444 -0.000124361 11 6 -0.000063366 -0.000007066 0.000033280 12 1 0.000001981 0.000004484 0.000001095 13 1 -0.000002770 0.000001324 -0.000011570 14 1 0.000008596 0.000002907 0.000005604 15 8 -0.000047011 0.000010023 0.000093760 16 1 0.000002426 0.000006498 0.000002947 17 1 -0.000006640 -0.000009922 0.000012012 18 1 0.000021728 -0.000000452 -0.000004445 19 6 -0.000030900 0.000015985 0.000003300 20 1 0.000005166 -0.000003192 -0.000002070 21 1 0.000002923 -0.000010693 0.000002518 22 1 0.000005213 -0.000007660 0.000001855 23 1 -0.000002550 -0.000009577 -0.000005549 24 1 -0.000002251 0.000002822 -0.000006481 25 1 -0.000002690 -0.000000941 0.000004701 26 1 0.000003407 0.000004662 -0.000000882 27 1 -0.000005062 0.000004349 -0.000002595 28 6 -0.000006928 0.000007953 0.000004523 29 1 -0.000004727 -0.000012928 -0.000010916 30 1 -0.000000283 0.000007045 0.000006313 31 1 0.000000646 0.000007995 -0.000005679 32 1 0.000003361 0.000003725 0.000000326 33 1 0.000001662 -0.000001833 0.000003278 34 1 -0.000003105 -0.000001096 -0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124361 RMS 0.000028171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098701 RMS 0.000014409 Search for a local minimum. Step number 12 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.36D-06 DEPred=-9.60D-07 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 1.4270D+00 8.0802D-02 Trust test= 1.42D+00 RLast= 2.69D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00109 0.00214 0.00250 0.00498 0.00598 Eigenvalues --- 0.00631 0.00686 0.00991 0.01232 0.01276 Eigenvalues --- 0.01481 0.01578 0.01887 0.02114 0.02141 Eigenvalues --- 0.02662 0.02702 0.02859 0.03784 0.03996 Eigenvalues --- 0.04119 0.05400 0.05457 0.06820 0.06977 Eigenvalues --- 0.06984 0.07179 0.07229 0.07250 0.07268 Eigenvalues --- 0.07279 0.09260 0.09317 0.12780 0.12874 Eigenvalues --- 0.13852 0.15886 0.15978 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16010 0.16014 0.16034 0.16128 0.16202 Eigenvalues --- 0.16625 0.20371 0.21798 0.21946 0.22271 Eigenvalues --- 0.22919 0.24819 0.24972 0.25000 0.25229 Eigenvalues --- 0.27121 0.28153 0.29159 0.30590 0.30896 Eigenvalues --- 0.31340 0.31643 0.31772 0.33143 0.33630 Eigenvalues --- 0.33739 0.33758 0.33761 0.33776 0.33807 Eigenvalues --- 0.33865 0.33882 0.33892 0.34024 0.34037 Eigenvalues --- 0.34154 0.34294 0.34302 0.34330 0.34499 Eigenvalues --- 0.34673 0.34767 0.35011 0.35110 0.36384 Eigenvalues --- 0.38601 0.43289 0.54774 0.60386 0.62630 Eigenvalues --- 0.92812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.85164615D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70889 -0.82627 -0.09651 0.30308 -0.10016 RFO-DIIS coefs: 0.05409 -0.05975 0.01663 Iteration 1 RMS(Cart)= 0.00310725 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85512 -0.00001 0.00002 -0.00006 -0.00004 2.85508 R2 2.06837 0.00000 0.00000 0.00001 0.00001 2.06837 R3 2.07726 -0.00000 0.00001 -0.00001 -0.00000 2.07725 R4 2.07720 -0.00000 0.00001 -0.00001 0.00000 2.07720 R5 2.53655 0.00003 -0.00008 0.00014 0.00005 2.53661 R6 2.85247 0.00001 -0.00011 0.00014 0.00003 2.85251 R7 2.84345 0.00001 0.00011 -0.00007 0.00004 2.84349 R8 2.06396 -0.00000 -0.00003 0.00001 -0.00002 2.06393 R9 2.93755 -0.00000 -0.00004 0.00001 -0.00003 2.93752 R10 2.07746 -0.00000 0.00002 -0.00001 0.00001 2.07747 R11 2.06856 -0.00000 0.00006 -0.00008 -0.00001 2.06855 R12 2.85945 -0.00002 -0.00006 -0.00005 -0.00010 2.85934 R13 2.07444 0.00001 0.00008 -0.00002 0.00006 2.07451 R14 2.07012 -0.00000 -0.00006 0.00004 -0.00002 2.07010 R15 2.56401 -0.00002 -0.00010 0.00004 -0.00006 2.56395 R16 2.84780 0.00002 0.00004 0.00005 0.00009 2.84789 R17 2.73206 0.00007 0.00046 -0.00022 0.00024 2.73230 R18 2.04953 -0.00000 -0.00006 0.00005 -0.00001 2.04952 R19 2.56819 -0.00002 0.00009 -0.00013 -0.00005 2.56814 R20 2.05844 -0.00001 -0.00009 0.00005 -0.00004 2.05840 R21 2.79432 -0.00000 0.00006 -0.00007 -0.00001 2.79432 R22 2.05677 0.00000 -0.00006 0.00005 -0.00001 2.05676 R23 2.87962 -0.00005 -0.00024 0.00007 -0.00018 2.87944 R24 2.31849 0.00010 0.00023 -0.00010 0.00014 2.31863 R25 2.06276 0.00000 -0.00005 0.00004 -0.00001 2.06276 R26 2.07415 0.00000 0.00004 -0.00002 0.00002 2.07416 R27 2.07409 0.00000 0.00000 0.00001 0.00001 2.07410 R28 2.06651 -0.00000 0.00002 -0.00002 -0.00000 2.06651 R29 2.07662 -0.00001 -0.00010 0.00003 -0.00007 2.07655 R30 2.07752 0.00000 0.00005 -0.00002 0.00003 2.07756 R31 2.06426 -0.00001 0.00006 -0.00009 -0.00003 2.06423 R32 2.07662 0.00000 0.00001 0.00002 0.00003 2.07665 R33 2.07666 -0.00000 -0.00000 -0.00003 -0.00003 2.07663 A1 1.95421 -0.00000 -0.00001 0.00001 0.00000 1.95421 A2 1.93924 -0.00001 0.00001 -0.00007 -0.00006 1.93918 A3 1.93918 0.00000 0.00006 -0.00001 0.00006 1.93923 A4 1.88581 0.00000 -0.00001 0.00003 0.00001 1.88582 A5 1.88534 -0.00000 -0.00003 0.00002 -0.00001 1.88534 A6 1.85615 0.00000 -0.00003 0.00003 0.00000 1.85615 A7 2.10597 -0.00001 0.00022 -0.00027 -0.00006 2.10592 A8 1.99503 -0.00001 0.00017 -0.00020 -0.00003 1.99500 A9 2.18218 0.00002 -0.00039 0.00047 0.00008 2.18226 A10 2.24717 0.00001 -0.00053 0.00051 -0.00002 2.24715 A11 2.04330 -0.00001 0.00014 -0.00017 -0.00003 2.04327 A12 1.99262 0.00000 0.00039 -0.00034 0.00005 1.99267 A13 1.95608 0.00000 0.00015 -0.00014 0.00001 1.95608 A14 1.91145 -0.00000 0.00002 -0.00008 -0.00006 1.91139 A15 1.94553 -0.00000 -0.00022 0.00019 -0.00003 1.94550 A16 1.88309 -0.00000 0.00004 -0.00006 -0.00002 1.88307 A17 1.91013 0.00000 0.00010 0.00007 0.00016 1.91029 A18 1.85373 -0.00000 -0.00009 0.00003 -0.00007 1.85366 A19 1.97015 0.00001 0.00024 -0.00009 0.00015 1.97030 A20 1.88958 -0.00000 -0.00001 0.00000 -0.00000 1.88958 A21 1.89690 -0.00001 -0.00026 0.00016 -0.00010 1.89680 A22 1.90617 -0.00000 0.00002 -0.00003 -0.00001 1.90615 A23 1.94328 -0.00000 0.00010 -0.00007 0.00003 1.94331 A24 1.85340 -0.00000 -0.00012 0.00005 -0.00008 1.85332 A25 2.17712 0.00001 0.00008 0.00005 0.00013 2.17725 A26 2.01347 -0.00000 0.00002 -0.00005 -0.00003 2.01344 A27 2.09234 -0.00001 -0.00008 -0.00000 -0.00009 2.09226 A28 2.18528 0.00000 0.00012 -0.00003 0.00009 2.18537 A29 2.07745 0.00002 0.00021 -0.00006 0.00015 2.07760 A30 2.02044 -0.00002 -0.00034 0.00009 -0.00024 2.02020 A31 2.22327 0.00001 -0.00002 0.00003 0.00001 2.22328 A32 2.03829 -0.00001 -0.00018 0.00012 -0.00006 2.03822 A33 2.02162 0.00000 0.00021 -0.00015 0.00006 2.02168 A34 2.21646 -0.00001 -0.00026 0.00018 -0.00008 2.21638 A35 2.05261 0.00001 0.00024 -0.00015 0.00009 2.05270 A36 2.01411 0.00000 0.00002 -0.00003 -0.00001 2.01410 A37 2.01435 0.00005 0.00013 0.00005 0.00019 2.01454 A38 2.16636 0.00002 0.00026 -0.00018 0.00008 2.16644 A39 2.10248 -0.00006 -0.00039 0.00012 -0.00027 2.10221 A40 1.91303 0.00000 0.00016 -0.00011 0.00005 1.91308 A41 1.93072 -0.00001 -0.00047 0.00038 -0.00010 1.93062 A42 1.93097 0.00001 0.00028 -0.00018 0.00010 1.93107 A43 1.91087 0.00001 0.00014 -0.00004 0.00010 1.91097 A44 1.91141 -0.00001 -0.00012 0.00004 -0.00008 1.91133 A45 1.86625 -0.00000 0.00001 -0.00007 -0.00006 1.86618 A46 1.95395 -0.00001 -0.00009 0.00001 -0.00009 1.95386 A47 1.94252 0.00001 0.00014 0.00001 0.00016 1.94268 A48 1.93154 -0.00001 -0.00010 0.00000 -0.00010 1.93145 A49 1.88796 0.00000 0.00014 -0.00006 0.00008 1.88804 A50 1.89016 0.00000 -0.00014 0.00004 -0.00010 1.89006 A51 1.85397 0.00000 0.00005 -0.00000 0.00005 1.85402 A52 1.98085 0.00000 -0.00017 0.00019 0.00002 1.98087 A53 1.93074 0.00000 -0.00001 0.00005 0.00004 1.93078 A54 1.92960 0.00000 0.00005 -0.00008 -0.00003 1.92958 A55 1.88058 -0.00000 0.00007 -0.00006 0.00001 1.88059 A56 1.88145 -0.00000 0.00002 -0.00005 -0.00003 1.88142 A57 1.85537 -0.00000 0.00005 -0.00007 -0.00002 1.85535 D1 0.00504 -0.00000 -0.00071 -0.00011 -0.00081 0.00423 D2 -3.14069 -0.00000 -0.00077 -0.00038 -0.00115 3.14135 D3 2.11551 -0.00000 -0.00072 -0.00012 -0.00084 2.11467 D4 -1.03022 -0.00000 -0.00079 -0.00039 -0.00118 -1.03140 D5 -2.10479 -0.00000 -0.00071 -0.00014 -0.00085 -2.10563 D6 1.03267 -0.00000 -0.00077 -0.00041 -0.00118 1.03149 D7 -3.13464 -0.00000 0.00021 -0.00044 -0.00023 -3.13488 D8 -0.00890 -0.00000 0.00013 -0.00026 -0.00013 -0.00903 D9 0.01155 -0.00000 0.00028 -0.00014 0.00014 0.01169 D10 3.13730 -0.00000 0.00020 0.00004 0.00024 3.13754 D11 3.13575 -0.00001 -0.00256 -0.00045 -0.00301 3.13274 D12 -1.03124 -0.00001 -0.00260 -0.00035 -0.00295 -1.03419 D13 1.01926 -0.00001 -0.00251 -0.00045 -0.00297 1.01630 D14 -0.01019 -0.00001 -0.00263 -0.00073 -0.00337 -0.01356 D15 2.10601 -0.00001 -0.00267 -0.00064 -0.00331 2.10270 D16 -2.12667 -0.00001 -0.00258 -0.00074 -0.00332 -2.12999 D17 2.03413 0.00000 -0.00066 0.00015 -0.00050 2.03363 D18 -2.15983 -0.00000 -0.00049 -0.00007 -0.00056 -2.16040 D19 -0.11363 -0.00000 -0.00073 0.00003 -0.00070 -0.11433 D20 -1.09200 0.00000 -0.00057 -0.00003 -0.00060 -1.09260 D21 0.99722 -0.00000 -0.00041 -0.00025 -0.00066 0.99656 D22 3.04343 -0.00000 -0.00065 -0.00015 -0.00080 3.04263 D23 -3.13885 -0.00000 -0.00097 -0.00012 -0.00109 -3.13994 D24 -1.02650 -0.00000 -0.00080 -0.00022 -0.00102 -1.02752 D25 0.97951 -0.00001 -0.00108 -0.00009 -0.00116 0.97834 D26 1.03860 -0.00000 -0.00112 0.00010 -0.00101 1.03759 D27 -3.13224 0.00000 -0.00094 0.00000 -0.00094 -3.13317 D28 -1.12623 -0.00001 -0.00122 0.00014 -0.00108 -1.12731 D29 -0.97123 -0.00000 -0.00108 0.00007 -0.00101 -0.97224 D30 1.14112 0.00000 -0.00091 -0.00003 -0.00094 1.14019 D31 -3.13606 -0.00000 -0.00119 0.00011 -0.00108 -3.13714 D32 -1.63943 -0.00000 -0.00277 0.00019 -0.00259 -1.64201 D33 1.47787 -0.00000 -0.00198 -0.00000 -0.00198 1.47589 D34 2.54087 -0.00001 -0.00294 0.00027 -0.00267 2.53820 D35 -0.62502 -0.00000 -0.00214 0.00008 -0.00206 -0.62709 D36 0.49968 -0.00000 -0.00286 0.00027 -0.00259 0.49710 D37 -2.66621 -0.00000 -0.00207 0.00008 -0.00198 -2.66819 D38 -0.02189 -0.00001 0.00018 -0.00016 0.00002 -0.02187 D39 3.11424 -0.00000 0.00037 -0.00026 0.00011 3.11436 D40 -3.13816 -0.00001 -0.00065 0.00004 -0.00061 -3.13878 D41 -0.00203 -0.00001 -0.00046 -0.00006 -0.00052 -0.00254 D42 -3.06775 -0.00000 0.00101 -0.00009 0.00092 -3.06683 D43 -0.95239 0.00000 0.00123 -0.00016 0.00107 -0.95132 D44 1.10497 0.00001 0.00132 -0.00015 0.00117 1.10614 D45 0.05081 -0.00000 0.00177 -0.00027 0.00149 0.05231 D46 2.16617 0.00000 0.00199 -0.00034 0.00165 2.16782 D47 -2.05965 0.00001 0.00208 -0.00033 0.00175 -2.05790 D48 3.11340 -0.00000 0.00035 -0.00036 -0.00001 3.11339 D49 -0.02566 -0.00001 -0.00002 -0.00012 -0.00014 -0.02580 D50 -0.02289 -0.00001 0.00016 -0.00027 -0.00011 -0.02300 D51 3.12124 -0.00001 -0.00021 -0.00002 -0.00023 3.12100 D52 -0.00313 -0.00000 -0.00092 0.00066 -0.00026 -0.00339 D53 3.13798 -0.00000 -0.00032 0.00020 -0.00012 3.13786 D54 3.13595 0.00000 -0.00056 0.00042 -0.00014 3.13581 D55 -0.00612 0.00000 0.00004 -0.00004 0.00000 -0.00612 D56 3.13790 -0.00001 0.00026 -0.00061 -0.00035 3.13754 D57 -0.00279 -0.00001 0.00006 -0.00046 -0.00040 -0.00320 D58 -0.00322 -0.00001 -0.00033 -0.00016 -0.00049 -0.00372 D59 3.13927 -0.00001 -0.00053 -0.00001 -0.00054 3.13873 D60 3.13860 0.00000 0.00099 0.00004 0.00103 3.13963 D61 -1.03581 0.00000 0.00097 0.00015 0.00112 -1.03469 D62 1.02899 0.00000 0.00086 0.00018 0.00104 1.03003 D63 -0.00386 0.00000 0.00118 -0.00011 0.00108 -0.00278 D64 2.10492 0.00001 0.00116 0.00001 0.00116 2.10608 D65 -2.11347 0.00000 0.00105 0.00004 0.00109 -2.11238 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.013918 0.001800 NO RMS Displacement 0.003107 0.001200 NO Predicted change in Energy=-1.721736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091701 -0.010195 -0.006281 2 6 0 0.061845 0.058024 1.502725 3 6 0 1.151736 -0.249229 2.223517 4 6 0 1.322406 -0.251529 3.718514 5 6 0 1.625216 -1.673078 4.269761 6 6 0 1.798096 -1.696982 5.772761 7 6 0 2.989111 -1.602758 6.415774 8 6 0 4.278276 -1.490977 5.770710 9 6 0 5.491969 -1.363981 6.368800 10 6 0 5.766815 -1.307439 7.820620 11 6 0 7.234927 -1.166610 8.203484 12 1 0 7.328418 -1.132382 9.290498 13 1 0 7.818976 -2.009454 7.812044 14 1 0 7.661975 -0.253222 7.769885 15 8 0 4.901056 -1.367457 8.687973 16 1 0 6.366867 -1.295452 5.725025 17 1 0 4.285227 -1.507614 4.681603 18 1 0 3.003455 -1.604385 7.500237 19 6 0 0.522296 -1.805054 6.567628 20 1 0 0.704773 -1.742115 7.644009 21 1 0 -0.187428 -1.012240 6.293328 22 1 0 0.014621 -2.757596 6.358825 23 1 0 0.794428 -2.334333 3.991093 24 1 0 2.511985 -2.065435 3.760146 25 1 0 2.161720 0.403148 3.993325 26 1 0 0.440078 0.154798 4.223099 27 1 0 2.043163 -0.554396 1.671157 28 6 0 -1.263240 0.494840 2.078812 29 1 0 -1.272751 0.531111 3.170513 30 1 0 -1.536491 1.492584 1.708063 31 1 0 -2.065879 -0.183859 1.758291 32 1 0 1.068532 -0.330053 -0.382449 33 1 0 -0.665521 -0.710774 -0.385910 34 1 0 -0.140602 0.967618 -0.451452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510841 0.000000 3 C 2.480485 1.342314 0.000000 4 C 3.930263 2.567987 1.504709 0.000000 5 C 4.837498 3.619024 2.537449 1.554468 0.000000 6 C 6.257345 4.932325 3.887275 2.556472 1.513099 7 C 7.223159 5.955262 4.773155 3.446584 2.543723 8 C 7.286546 6.196240 4.888739 3.805905 3.053643 9 C 8.463881 7.428798 6.104397 5.064269 4.410587 10 C 9.754493 8.621309 7.331189 6.139625 5.467644 11 C 10.943638 9.892068 8.579441 7.477315 6.870192 12 H 11.834672 10.717722 9.427279 8.239848 7.617523 13 H 11.172914 10.210536 8.875929 7.877354 7.143078 14 H 10.855269 9.855767 8.552510 7.523546 7.121047 15 O 10.028066 8.779394 7.556258 6.224754 5.508641 16 H 8.595200 7.707984 6.368103 5.528332 4.974299 17 H 6.465615 5.513025 4.176660 3.359107 2.696785 18 H 8.207775 6.883809 5.754050 4.354030 3.512867 19 C 6.828119 5.416302 4.657047 3.342315 2.552262 20 H 7.867803 6.431892 5.640055 4.244152 3.498218 21 H 6.384910 4.915027 4.351886 3.080252 2.795928 22 H 6.933161 5.613524 4.968471 3.868064 2.852084 23 H 4.677011 3.528743 2.756746 2.165902 1.097781 24 H 4.926231 3.950723 2.740458 2.169583 1.095450 25 H 4.522463 3.275923 2.139599 1.099350 2.162167 26 H 4.246910 2.748248 2.160561 1.094628 2.178959 27 H 2.630238 2.080637 1.092186 2.191550 2.859873 28 C 2.537427 1.509482 2.531143 3.151389 4.224134 29 H 3.499537 2.187802 2.717328 2.765443 3.803290 30 H 2.801486 2.157500 3.244406 3.906038 5.155590 31 H 2.792673 2.156625 3.251731 3.915039 4.706320 32 H 1.094537 2.172073 2.608547 4.109564 4.874082 33 H 1.099234 2.164960 3.213184 4.583563 5.277195 34 H 1.099209 2.164984 3.210345 4.584248 5.690453 6 7 8 9 10 6 C 0.000000 7 C 1.356783 0.000000 8 C 2.488722 1.445873 0.000000 9 C 3.756441 2.514660 1.359003 0.000000 10 C 4.482878 3.126730 2.539993 1.478688 0.000000 11 C 5.979033 4.627427 3.842575 2.538292 1.523736 12 H 6.578579 5.226363 4.671280 3.458685 2.151695 13 H 6.364535 5.044062 4.119759 2.813281 2.168931 14 H 6.360662 5.048814 4.120455 2.811717 2.169235 15 O 4.270293 2.978890 2.985554 2.393273 1.226965 16 H 4.586630 3.461330 2.098221 1.088389 2.179845 17 H 2.722555 2.167099 1.089257 2.079300 3.476866 18 H 2.108468 1.084559 2.151579 2.744202 2.797674 19 C 1.507036 2.479750 3.852416 4.993168 5.415034 20 H 2.167708 2.597341 4.042554 4.968540 5.083739 21 H 2.163832 3.233282 4.521597 5.690780 6.154086 22 H 2.156190 3.191314 4.486531 5.651867 6.109627 23 H 2.141941 3.351256 4.001936 5.353687 6.359593 24 H 2.167030 2.737532 2.737181 4.022116 5.258890 25 H 2.776538 3.252153 3.350615 4.456028 5.529106 26 H 2.770335 3.793995 4.453700 5.694938 6.591997 27 H 4.264824 4.950281 4.762274 5.883668 7.228316 28 C 5.274574 6.425858 6.948524 8.215355 9.254094 29 H 4.600674 5.766160 6.454748 7.718929 8.634771 30 H 6.149356 7.226671 7.695340 8.904027 9.926821 31 H 5.773718 7.018430 7.619473 8.931436 9.968218 32 H 6.347234 7.178039 7.036446 8.137271 9.503657 33 H 6.706061 7.772701 7.934344 9.163376 10.444046 34 H 7.042690 7.972499 8.017885 9.147571 10.416364 11 12 13 14 15 11 C 0.000000 12 H 1.091564 0.000000 13 H 1.097600 1.787661 0.000000 14 H 1.097568 1.787861 1.763740 0.000000 15 O 2.392075 2.512048 3.113466 3.115619 0.000000 16 H 2.629237 3.696453 2.640845 2.635337 3.306486 17 H 4.606589 5.535677 4.747513 4.744830 4.055847 18 H 4.311793 4.704586 4.842577 4.858000 2.251164 19 C 6.938519 7.361372 7.404856 7.404635 4.884761 20 H 6.579295 6.852399 7.121207 7.115849 4.340394 21 H 7.665761 8.092306 8.209960 8.023058 5.634996 22 H 7.620159 8.045350 7.973677 8.169762 5.588798 23 H 7.783820 8.498318 8.003092 8.110086 6.313472 24 H 6.546551 7.392795 6.677212 6.773811 5.520717 25 H 6.776947 7.557293 7.239324 6.704181 5.716531 26 H 7.984958 8.647809 8.486026 8.056176 6.492510 27 H 8.366631 9.290982 8.554981 8.297966 7.619996 28 C 10.606171 11.334587 11.028512 10.611662 9.227552 29 H 10.029639 10.686513 10.519401 10.079620 8.494871 30 H 11.233859 11.957023 11.706734 11.153713 9.916703 31 H 11.358315 12.078355 11.734184 11.435700 9.897454 32 H 10.603891 11.549711 10.748888 10.485225 9.901364 33 H 11.679150 12.558411 11.869275 11.665056 10.665522 34 H 11.569844 12.453990 11.853405 11.400046 10.695793 16 17 18 19 20 16 H 0.000000 17 H 2.338155 0.000000 18 H 3.815673 3.097903 0.000000 19 C 5.926946 4.219622 2.658228 0.000000 20 H 5.995108 4.653009 2.307288 1.093551 0.000000 21 H 6.584981 4.779927 3.462514 1.098864 1.775691 22 H 6.549092 4.755377 3.400860 1.099395 1.777416 23 H 5.927721 3.653211 4.210311 2.644376 3.701696 24 H 4.394740 2.074762 3.800315 3.450887 4.295922 25 H 4.854616 2.938371 4.127607 3.767081 4.477984 26 H 6.283776 4.214145 4.517218 3.056893 3.920582 27 H 5.973059 3.872759 6.000235 5.277558 6.235136 28 C 8.643990 6.447467 7.211331 5.350432 6.312564 29 H 8.259882 6.109904 6.449248 4.496694 5.393545 30 H 9.293665 7.192742 7.984461 6.223214 7.121938 31 H 9.385192 7.115802 7.790122 5.697074 6.689271 32 H 8.142825 6.113788 8.216118 7.125839 8.157835 33 H 9.334873 7.129134 8.743640 7.138631 8.211027 34 H 9.252973 7.215469 8.929147 7.575925 8.578683 21 22 23 24 25 21 H 0.000000 22 H 1.758232 0.000000 23 H 2.830593 2.528518 0.000000 24 H 3.848775 3.670020 1.753752 0.000000 25 H 3.579363 4.493987 3.059949 2.504188 0.000000 26 H 2.457964 3.636533 2.524908 3.071899 1.754573 27 H 5.152633 5.562671 3.179562 2.620478 2.514639 28 C 4.603348 5.525376 3.986858 4.861504 3.924808 29 H 3.648539 4.757967 3.627306 4.627521 3.533976 30 H 5.396181 6.488417 5.028986 5.767209 4.481747 31 H 4.978088 5.667232 4.217973 5.338969 4.817940 32 H 6.827065 7.242131 4.818728 4.717648 4.569468 33 H 6.703110 7.081209 4.891375 5.396427 5.330273 34 H 7.029516 7.764096 5.613677 5.828652 5.037396 26 27 28 29 30 26 H 0.000000 27 H 3.096006 0.000000 28 C 2.759509 3.492761 0.000000 29 H 2.045320 3.797589 1.092345 0.000000 30 H 3.467262 4.123762 1.098915 1.769957 0.000000 31 H 3.531259 4.126635 1.098906 1.770481 1.758759 32 H 4.673448 2.284192 3.489329 4.341284 3.805048 33 H 4.818146 3.404841 2.808136 3.815646 3.161977 34 H 4.780094 3.404530 2.808215 3.819808 2.624424 31 32 33 34 31 H 0.000000 32 H 3.798509 0.000000 33 H 2.614621 1.775359 0.000000 34 H 3.148898 1.775026 1.759783 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313566 -1.579974 0.295980 2 6 0 -4.259263 -0.611681 -0.187231 3 6 0 -2.954927 -0.877952 -0.015139 4 6 0 -1.763891 -0.048867 -0.412882 5 6 0 -0.938796 0.417246 0.819322 6 6 0 0.262891 1.254930 0.440241 7 6 0 1.516545 0.769923 0.255899 8 6 0 1.907502 -0.612802 0.416432 9 6 0 3.139038 -1.150840 0.214629 10 6 0 4.360265 -0.439570 -0.220363 11 6 0 5.607021 -1.304626 -0.358376 12 1 0 6.446663 -0.687865 -0.684132 13 1 0 5.853413 -1.782895 0.598324 14 1 0 5.440453 -2.110336 -1.084835 15 8 0 4.407574 0.762394 -0.462207 16 1 0 3.257367 -2.218900 0.387357 17 1 0 1.131562 -1.308674 0.732911 18 1 0 2.306431 1.451548 -0.040303 19 6 0 -0.011870 2.722538 0.235814 20 1 0 0.875829 3.260506 -0.108327 21 1 0 -0.814229 2.880092 -0.498284 22 1 0 -0.355710 3.186831 1.171163 23 1 0 -1.597395 1.004844 1.472086 24 1 0 -0.643418 -0.464868 1.397800 25 1 0 -1.101262 -0.643617 -1.057681 26 1 0 -2.062080 0.823479 -1.003058 27 1 0 -2.700858 -1.811380 0.491846 28 6 0 -4.810472 0.623546 -0.857245 29 1 0 -4.037489 1.318302 -1.193442 30 1 0 -5.419055 0.351199 -1.730783 31 1 0 -5.477374 1.167945 -0.174262 32 1 0 -4.872673 -2.460127 0.774472 33 1 0 -5.988797 -1.101386 1.019397 34 1 0 -5.944823 -1.925088 -0.535086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5144853 0.2058762 0.1879290 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.5538113682 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.50D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000397 -0.000023 -0.000031 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617252773 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0099 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 -0.000002193 -0.000010230 -0.000002680 2 6 0.000006894 0.000009335 0.000003407 3 6 -0.000002470 0.000011283 -0.000000863 4 6 -0.000001002 -0.000000461 -0.000003683 5 6 -0.000004783 -0.000000454 0.000009238 6 6 0.000011592 -0.000014301 -0.000014161 7 6 -0.000005255 -0.000003721 0.000003513 8 6 0.000007412 0.000003848 0.000003696 9 6 -0.000018345 0.000014630 0.000015255 10 6 0.000023929 -0.000001661 -0.000017467 11 6 -0.000008858 -0.000016866 0.000000442 12 1 -0.000003227 0.000000706 0.000000087 13 1 0.000006704 0.000006563 -0.000000019 14 1 0.000001534 0.000004187 -0.000000195 15 8 -0.000013731 0.000004733 0.000005355 16 1 0.000002327 0.000001751 -0.000002601 17 1 0.000002867 -0.000008219 -0.000000456 18 1 0.000001258 -0.000000068 0.000001723 19 6 -0.000008041 0.000002071 0.000006033 20 1 0.000000428 -0.000000682 -0.000000564 21 1 -0.000001709 0.000000536 0.000002534 22 1 0.000005004 0.000000905 -0.000003761 23 1 0.000001446 0.000001364 -0.000000148 24 1 -0.000000804 0.000002441 -0.000004156 25 1 -0.000000510 -0.000001742 -0.000001657 26 1 -0.000003267 -0.000001364 0.000001666 27 1 0.000000520 0.000000046 -0.000001495 28 6 -0.000000351 -0.000001734 -0.000001540 29 1 0.000000837 -0.000007190 0.000003138 30 1 0.000003586 0.000001337 0.000003522 31 1 -0.000000143 0.000002206 -0.000003429 32 1 -0.000000150 0.000002529 -0.000000006 33 1 0.000000095 -0.000001447 -0.000003298 34 1 -0.000001592 -0.000000328 0.000002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023929 RMS 0.000006282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012982 RMS 0.000003982 Search for a local minimum. Step number 13 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -3.84D-07 DEPred=-1.72D-07 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.15D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00113 0.00175 0.00247 0.00497 0.00583 Eigenvalues --- 0.00631 0.00670 0.00897 0.01239 0.01319 Eigenvalues --- 0.01428 0.01586 0.01901 0.02108 0.02157 Eigenvalues --- 0.02672 0.02688 0.02860 0.03787 0.03996 Eigenvalues --- 0.04111 0.05401 0.05460 0.06817 0.06979 Eigenvalues --- 0.06982 0.07179 0.07231 0.07241 0.07277 Eigenvalues --- 0.07283 0.09268 0.09308 0.12794 0.12867 Eigenvalues --- 0.13634 0.15883 0.15957 0.15994 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16014 0.16025 0.16069 0.16128 0.16159 Eigenvalues --- 0.16884 0.20442 0.21813 0.21965 0.22258 Eigenvalues --- 0.22968 0.24505 0.24936 0.25000 0.25295 Eigenvalues --- 0.27128 0.28132 0.29185 0.30685 0.30835 Eigenvalues --- 0.31342 0.31703 0.31745 0.33004 0.33740 Eigenvalues --- 0.33757 0.33760 0.33772 0.33804 0.33812 Eigenvalues --- 0.33867 0.33881 0.33891 0.34022 0.34089 Eigenvalues --- 0.34208 0.34293 0.34306 0.34373 0.34501 Eigenvalues --- 0.34674 0.34798 0.35017 0.35259 0.36220 Eigenvalues --- 0.38379 0.43233 0.54690 0.59875 0.62612 Eigenvalues --- 0.91442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.28905942D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.27216 0.05025 -0.58576 0.18286 0.14151 RFO-DIIS coefs: -0.05778 -0.00324 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00115374 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85508 0.00000 -0.00003 0.00003 0.00000 2.85508 R2 2.06837 -0.00000 0.00001 -0.00001 -0.00000 2.06837 R3 2.07725 0.00000 0.00000 0.00000 0.00001 2.07726 R4 2.07720 -0.00000 -0.00000 -0.00000 -0.00000 2.07720 R5 2.53661 -0.00001 0.00004 -0.00004 -0.00000 2.53660 R6 2.85251 -0.00000 0.00001 -0.00001 -0.00001 2.85250 R7 2.84349 0.00000 0.00008 -0.00007 0.00001 2.84349 R8 2.06393 0.00000 -0.00001 0.00001 -0.00000 2.06393 R9 2.93752 0.00000 -0.00001 0.00002 0.00001 2.93752 R10 2.07747 -0.00000 0.00001 -0.00002 -0.00001 2.07746 R11 2.06855 0.00000 -0.00000 0.00001 0.00001 2.06855 R12 2.85934 -0.00000 -0.00006 0.00003 -0.00003 2.85931 R13 2.07451 -0.00000 0.00003 -0.00001 0.00001 2.07452 R14 2.07010 -0.00000 -0.00000 -0.00000 -0.00001 2.07009 R15 2.56395 0.00000 -0.00009 0.00008 -0.00001 2.56394 R16 2.84789 0.00001 0.00005 -0.00001 0.00005 2.84793 R17 2.73230 0.00000 0.00024 -0.00018 0.00006 2.73237 R18 2.04952 0.00000 -0.00001 0.00001 0.00000 2.04952 R19 2.56814 -0.00001 -0.00001 -0.00001 -0.00002 2.56812 R20 2.05840 0.00000 -0.00003 0.00002 -0.00001 2.05839 R21 2.79432 -0.00001 0.00000 -0.00003 -0.00003 2.79428 R22 2.05676 0.00000 -0.00003 0.00003 0.00001 2.05676 R23 2.87944 -0.00000 -0.00012 0.00006 -0.00006 2.87938 R24 2.31863 0.00001 0.00015 -0.00010 0.00005 2.31868 R25 2.06276 -0.00000 -0.00002 0.00002 -0.00000 2.06275 R26 2.07416 -0.00000 0.00003 -0.00003 0.00000 2.07417 R27 2.07410 0.00000 0.00000 0.00001 0.00002 2.07412 R28 2.06651 -0.00000 0.00001 -0.00001 -0.00000 2.06651 R29 2.07655 0.00000 -0.00004 0.00002 -0.00001 2.07654 R30 2.07756 -0.00000 0.00001 -0.00001 -0.00000 2.07756 R31 2.06423 0.00000 -0.00002 0.00002 0.00000 2.06424 R32 2.07665 -0.00000 0.00000 0.00001 0.00001 2.07666 R33 2.07663 -0.00000 0.00000 -0.00001 -0.00001 2.07662 A1 1.95421 0.00000 -0.00002 0.00002 0.00001 1.95422 A2 1.93918 0.00000 -0.00001 0.00002 0.00001 1.93918 A3 1.93923 -0.00000 0.00003 -0.00004 -0.00001 1.93922 A4 1.88582 -0.00000 0.00000 -0.00000 0.00000 1.88582 A5 1.88534 0.00000 0.00000 -0.00000 -0.00000 1.88533 A6 1.85615 -0.00000 -0.00000 -0.00000 -0.00001 1.85615 A7 2.10592 0.00001 -0.00001 0.00003 0.00002 2.10593 A8 1.99500 0.00000 -0.00001 0.00003 0.00001 1.99501 A9 2.18226 -0.00001 0.00002 -0.00005 -0.00003 2.18223 A10 2.24715 -0.00001 -0.00004 -0.00001 -0.00005 2.24711 A11 2.04327 0.00000 -0.00003 0.00004 0.00001 2.04327 A12 1.99267 0.00000 0.00007 -0.00003 0.00004 1.99271 A13 1.95608 0.00001 0.00005 -0.00003 0.00002 1.95611 A14 1.91139 -0.00000 0.00003 -0.00008 -0.00004 1.91135 A15 1.94550 -0.00000 -0.00001 -0.00001 -0.00001 1.94549 A16 1.88307 -0.00000 -0.00002 0.00002 -0.00000 1.88306 A17 1.91029 -0.00000 -0.00000 0.00004 0.00003 1.91033 A18 1.85366 0.00000 -0.00006 0.00006 0.00000 1.85366 A19 1.97030 0.00000 0.00009 -0.00005 0.00005 1.97034 A20 1.88958 -0.00000 -0.00001 0.00000 -0.00001 1.88957 A21 1.89680 -0.00000 -0.00009 0.00003 -0.00006 1.89674 A22 1.90615 -0.00000 0.00000 -0.00000 -0.00000 1.90615 A23 1.94331 0.00000 0.00005 -0.00001 0.00004 1.94335 A24 1.85332 0.00000 -0.00005 0.00003 -0.00002 1.85330 A25 2.17725 0.00001 0.00002 0.00007 0.00009 2.17734 A26 2.01344 -0.00000 0.00002 -0.00004 -0.00002 2.01342 A27 2.09226 -0.00001 -0.00004 -0.00003 -0.00007 2.09219 A28 2.18537 0.00000 -0.00003 0.00008 0.00005 2.18543 A29 2.07760 -0.00000 0.00017 -0.00014 0.00003 2.07764 A30 2.02020 -0.00000 -0.00014 0.00005 -0.00008 2.02011 A31 2.22328 0.00000 0.00005 -0.00004 0.00001 2.22329 A32 2.03822 0.00000 -0.00012 0.00012 -0.00000 2.03822 A33 2.02168 -0.00000 0.00007 -0.00008 -0.00001 2.02167 A34 2.21638 0.00000 -0.00005 0.00005 0.00000 2.21639 A35 2.05270 -0.00000 0.00007 -0.00007 0.00001 2.05271 A36 2.01410 -0.00000 -0.00002 0.00001 -0.00001 2.01409 A37 2.01454 0.00001 0.00014 -0.00004 0.00010 2.01463 A38 2.16644 -0.00001 0.00008 -0.00010 -0.00002 2.16642 A39 2.10221 0.00000 -0.00022 0.00014 -0.00008 2.10213 A40 1.91308 -0.00001 0.00004 -0.00007 -0.00003 1.91305 A41 1.93062 0.00001 -0.00013 0.00021 0.00007 1.93069 A42 1.93107 -0.00000 0.00016 -0.00016 0.00000 1.93108 A43 1.91097 -0.00000 0.00006 -0.00003 0.00004 1.91101 A44 1.91133 0.00000 -0.00007 0.00004 -0.00004 1.91129 A45 1.86618 -0.00001 -0.00006 0.00001 -0.00005 1.86613 A46 1.95386 -0.00000 -0.00004 0.00001 -0.00003 1.95383 A47 1.94268 0.00000 0.00007 0.00001 0.00008 1.94276 A48 1.93145 -0.00001 -0.00007 -0.00000 -0.00007 1.93138 A49 1.88804 -0.00000 0.00005 -0.00004 0.00001 1.88805 A50 1.89006 0.00000 -0.00004 0.00003 -0.00001 1.89004 A51 1.85402 0.00000 0.00003 -0.00001 0.00003 1.85405 A52 1.98087 -0.00000 -0.00002 -0.00001 -0.00003 1.98084 A53 1.93078 -0.00000 -0.00001 0.00002 0.00001 1.93079 A54 1.92958 0.00000 0.00004 -0.00004 -0.00000 1.92957 A55 1.88059 0.00000 0.00002 0.00000 0.00002 1.88061 A56 1.88142 0.00000 -0.00002 0.00002 -0.00000 1.88141 A57 1.85535 0.00000 -0.00001 0.00002 0.00001 1.85536 D1 0.00423 -0.00000 -0.00044 -0.00011 -0.00055 0.00367 D2 3.14135 -0.00000 -0.00039 -0.00009 -0.00048 3.14087 D3 2.11467 -0.00000 -0.00046 -0.00008 -0.00054 2.11413 D4 -1.03140 0.00000 -0.00041 -0.00005 -0.00046 -1.03186 D5 -2.10563 -0.00000 -0.00046 -0.00009 -0.00055 -2.10618 D6 1.03149 0.00000 -0.00040 -0.00007 -0.00047 1.03102 D7 -3.13488 0.00000 0.00004 0.00008 0.00012 -3.13476 D8 -0.00903 0.00000 0.00001 0.00003 0.00004 -0.00899 D9 0.01169 0.00000 -0.00002 0.00005 0.00003 0.01173 D10 3.13754 -0.00000 -0.00005 0.00000 -0.00005 3.13750 D11 3.13274 -0.00001 -0.00141 -0.00034 -0.00176 3.13098 D12 -1.03419 -0.00001 -0.00141 -0.00034 -0.00175 -1.03594 D13 1.01630 -0.00001 -0.00140 -0.00033 -0.00173 1.01457 D14 -0.01356 -0.00000 -0.00136 -0.00032 -0.00168 -0.01523 D15 2.10270 -0.00000 -0.00135 -0.00032 -0.00167 2.10104 D16 -2.12999 -0.00000 -0.00134 -0.00031 -0.00165 -2.13164 D17 2.03363 -0.00000 -0.00040 -0.00005 -0.00045 2.03318 D18 -2.16040 -0.00000 -0.00037 -0.00010 -0.00047 -2.16086 D19 -0.11433 -0.00000 -0.00043 -0.00007 -0.00050 -0.11483 D20 -1.09260 -0.00000 -0.00037 -0.00000 -0.00037 -1.09297 D21 0.99656 0.00000 -0.00034 -0.00005 -0.00039 0.99617 D22 3.04263 0.00000 -0.00040 -0.00002 -0.00042 3.04221 D23 -3.13994 -0.00000 -0.00046 0.00004 -0.00042 -3.14036 D24 -1.02752 -0.00000 -0.00041 0.00001 -0.00040 -1.02792 D25 0.97834 -0.00000 -0.00052 0.00007 -0.00046 0.97789 D26 1.03759 0.00000 -0.00052 0.00014 -0.00038 1.03721 D27 -3.13317 0.00000 -0.00047 0.00011 -0.00036 -3.13353 D28 -1.12731 -0.00000 -0.00058 0.00017 -0.00041 -1.12773 D29 -0.97224 0.00000 -0.00044 0.00004 -0.00039 -0.97263 D30 1.14019 0.00000 -0.00038 0.00001 -0.00037 1.13981 D31 -3.13714 -0.00000 -0.00050 0.00007 -0.00043 -3.13757 D32 -1.64201 0.00000 -0.00096 0.00031 -0.00065 -1.64266 D33 1.47589 -0.00000 -0.00092 0.00018 -0.00075 1.47514 D34 2.53820 0.00000 -0.00100 0.00034 -0.00067 2.53753 D35 -0.62709 -0.00000 -0.00097 0.00020 -0.00076 -0.62785 D36 0.49710 0.00000 -0.00098 0.00031 -0.00066 0.49643 D37 -2.66819 -0.00000 -0.00094 0.00018 -0.00076 -2.66895 D38 -0.02187 -0.00000 -0.00020 0.00011 -0.00008 -0.02196 D39 3.11436 -0.00000 -0.00022 0.00001 -0.00021 3.11415 D40 -3.13878 0.00000 -0.00024 0.00025 0.00001 -3.13876 D41 -0.00254 -0.00000 -0.00026 0.00015 -0.00011 -0.00265 D42 -3.06683 0.00000 0.00037 -0.00012 0.00026 -3.06658 D43 -0.95132 0.00000 0.00046 -0.00016 0.00030 -0.95102 D44 1.10614 0.00000 0.00051 -0.00016 0.00034 1.10648 D45 0.05231 -0.00000 0.00041 -0.00024 0.00017 0.05248 D46 2.16782 -0.00000 0.00050 -0.00028 0.00022 2.16804 D47 -2.05790 -0.00000 0.00054 -0.00029 0.00025 -2.05765 D48 3.11339 -0.00000 -0.00020 -0.00004 -0.00024 3.11314 D49 -0.02580 -0.00001 -0.00053 0.00012 -0.00041 -0.02621 D50 -0.02300 -0.00000 -0.00018 0.00006 -0.00012 -0.02312 D51 3.12100 -0.00000 -0.00051 0.00022 -0.00029 3.12071 D52 -0.00339 0.00000 -0.00032 0.00039 0.00007 -0.00332 D53 3.13786 -0.00000 -0.00033 0.00016 -0.00017 3.13769 D54 3.13581 0.00001 0.00001 0.00022 0.00024 3.13605 D55 -0.00612 0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D56 3.13754 -0.00001 -0.00061 -0.00003 -0.00064 3.13690 D57 -0.00320 -0.00001 -0.00058 -0.00007 -0.00065 -0.00384 D58 -0.00372 -0.00000 -0.00059 0.00019 -0.00040 -0.00412 D59 3.13873 -0.00000 -0.00056 0.00015 -0.00041 3.13832 D60 3.13963 -0.00000 0.00056 -0.00005 0.00051 3.14014 D61 -1.03469 0.00000 0.00058 0.00001 0.00058 -1.03411 D62 1.03003 0.00000 0.00052 0.00005 0.00057 1.03060 D63 -0.00278 -0.00000 0.00053 -0.00001 0.00052 -0.00226 D64 2.10608 0.00000 0.00055 0.00004 0.00059 2.10667 D65 -2.11238 0.00000 0.00049 0.00009 0.00058 -2.11180 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006387 0.001800 NO RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-4.518903D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091872 -0.010090 -0.006427 2 6 0 0.061634 0.057892 1.502584 3 6 0 1.151639 -0.248455 2.223584 4 6 0 1.321861 -0.250907 3.718635 5 6 0 1.625272 -1.672372 4.269778 6 6 0 1.798289 -1.696366 5.772744 7 6 0 2.989330 -1.602479 6.415744 8 6 0 4.278588 -1.491105 5.770720 9 6 0 5.492263 -1.364198 6.368838 10 6 0 5.767053 -1.307430 7.820643 11 6 0 7.235180 -1.167651 8.203697 12 1 0 7.328539 -1.133698 9.290730 13 1 0 7.818795 -2.010738 7.812128 14 1 0 7.662875 -0.254424 7.770373 15 8 0 4.901151 -1.366492 8.687957 16 1 0 6.367233 -1.296165 5.725099 17 1 0 4.285618 -1.508179 4.681625 18 1 0 3.003705 -1.603950 7.500207 19 6 0 0.522492 -1.804003 6.567723 20 1 0 0.705078 -1.740889 7.644074 21 1 0 -0.187144 -1.011152 6.293332 22 1 0 0.014696 -2.756531 6.359154 23 1 0 0.794720 -2.333937 3.991111 24 1 0 2.512133 -2.064313 3.760009 25 1 0 2.160759 0.404168 3.993756 26 1 0 0.439176 0.154916 4.223008 27 1 0 2.043485 -0.552695 1.671392 28 6 0 -1.263993 0.493310 2.078472 29 1 0 -1.274253 0.527731 3.170228 30 1 0 -1.537319 1.491588 1.709206 31 1 0 -2.066176 -0.185121 1.756268 32 1 0 1.069240 -0.328465 -0.382459 33 1 0 -0.664256 -0.711723 -0.386299 34 1 0 -0.141778 0.967441 -0.451507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510844 0.000000 3 C 2.480498 1.342312 0.000000 4 C 3.930261 2.567959 1.504712 0.000000 5 C 4.837398 3.618859 2.537475 1.554471 0.000000 6 C 6.257332 4.932308 3.887305 2.556501 1.513083 7 C 7.223243 5.955450 4.773332 3.446969 2.543759 8 C 7.286797 6.196699 4.889189 3.806754 3.053813 9 C 8.464149 7.429301 6.104837 5.065100 4.410742 10 C 9.754680 8.621704 7.331476 6.140231 5.467740 11 C 10.944082 9.892757 8.579985 7.478204 6.870337 12 H 11.835073 10.718350 9.427741 8.240615 7.617571 13 H 11.173081 10.210932 8.876285 7.878061 7.143001 14 H 10.856261 9.857058 8.553543 7.524962 7.121615 15 O 10.028025 8.779487 7.556253 6.224950 5.508653 16 H 8.595611 7.708676 6.368730 5.529397 4.974503 17 H 6.466034 5.513704 4.177403 3.360348 2.697039 18 H 8.207844 6.883966 5.754152 4.354264 3.512895 19 C 6.828103 5.416150 4.656941 3.341915 2.552254 20 H 7.867772 6.431760 5.639901 4.243764 3.498189 21 H 6.384899 4.914877 4.351654 3.079632 2.795860 22 H 6.933218 5.613329 4.968504 3.867709 2.852166 23 H 4.677025 3.528602 2.756951 2.165903 1.097788 24 H 4.925802 3.950274 2.740235 2.169539 1.095447 25 H 4.522540 3.276000 2.139568 1.099347 2.162164 26 H 4.246877 2.748211 2.160558 1.094632 2.178989 27 H 2.630264 2.080636 1.092185 2.191579 2.860103 28 C 2.537437 1.509477 2.531116 3.151291 4.223725 29 H 3.499526 2.187779 2.717269 2.765292 3.802198 30 H 2.802267 2.157505 3.243891 3.904998 5.154528 31 H 2.791935 2.156614 3.252188 3.915866 4.707062 32 H 1.094536 2.172079 2.608573 4.109599 4.874276 33 H 1.099237 2.164972 3.213033 4.583394 5.276726 34 H 1.099207 2.164977 3.210520 4.584397 5.690484 6 7 8 9 10 6 C 0.000000 7 C 1.356776 0.000000 8 C 2.488779 1.445906 0.000000 9 C 3.756475 2.514687 1.358991 0.000000 10 C 4.482883 3.126746 2.539970 1.478672 0.000000 11 C 5.979035 4.627428 3.842582 2.538326 1.523702 12 H 6.578486 5.226283 4.671232 3.458683 2.151645 13 H 6.364307 5.043837 4.119518 2.813157 2.168954 14 H 6.361060 5.049187 4.120848 2.812019 2.169214 15 O 4.270250 2.978876 2.985529 2.393268 1.226991 16 H 4.586685 3.461364 2.098218 1.088393 2.179827 17 H 2.722639 2.167123 1.089252 2.079281 3.476835 18 H 2.108482 1.084559 2.151554 2.744157 2.797623 19 C 1.507061 2.479718 3.852450 4.993156 5.414961 20 H 2.167710 2.597260 4.042502 4.968427 5.083567 21 H 2.163902 3.233364 4.521752 5.690870 6.154097 22 H 2.156161 3.191158 4.486461 5.651763 6.109456 23 H 2.141930 3.351147 4.001838 5.353586 6.359491 24 H 2.167040 2.737506 2.737132 4.022105 5.258909 25 H 2.776405 3.252566 3.351844 4.457247 5.529917 26 H 2.770580 3.794709 4.454872 5.696138 6.593004 27 H 4.264879 4.950307 4.762435 5.883758 7.228269 28 C 5.274457 6.426120 6.949158 8.216117 9.254771 29 H 4.600023 5.766222 6.455409 7.719860 8.635633 30 H 6.148307 7.226016 7.695267 8.904084 9.926632 31 H 5.774949 7.019812 7.620856 8.932862 9.969739 32 H 6.347377 7.178121 7.036566 8.137315 9.503616 33 H 6.705779 7.772383 7.933980 9.162987 10.443683 34 H 7.042800 7.972920 8.018740 9.148555 10.417187 11 12 13 14 15 11 C 0.000000 12 H 1.091562 0.000000 13 H 1.097601 1.787683 0.000000 14 H 1.097577 1.787844 1.763715 0.000000 15 O 2.392015 2.511920 3.113643 3.115409 0.000000 16 H 2.629315 3.696515 2.640708 2.635727 3.306488 17 H 4.606611 5.535652 4.747205 4.745327 4.055817 18 H 4.311686 4.704391 4.842299 4.858197 2.251097 19 C 6.938410 7.361138 7.404547 7.404906 4.884615 20 H 6.579059 6.852036 7.120817 7.115931 4.340149 21 H 7.665825 8.092274 8.209809 8.023533 5.634824 22 H 7.619860 8.044876 7.973161 8.169866 5.588647 23 H 7.783677 8.498077 8.002641 8.110409 6.313405 24 H 6.546568 7.392746 6.677066 6.774132 5.520782 25 H 6.778198 7.558367 7.240519 6.705957 5.716687 26 H 7.986284 8.649026 8.487085 8.058113 6.493048 27 H 8.366772 9.291053 8.555042 8.298438 7.619757 28 C 10.607220 11.335582 11.029148 10.613473 9.227847 29 H 10.030981 10.687793 10.520199 10.081932 8.495236 30 H 11.234176 11.957218 11.706785 11.154814 9.915921 31 H 11.360015 12.080090 11.735373 11.438037 9.898868 32 H 10.604015 11.549797 10.748852 10.485713 9.901187 33 H 11.678913 12.558174 11.868606 11.665399 10.665112 34 H 11.571114 12.455183 11.854448 11.401968 10.696175 16 17 18 19 20 16 H 0.000000 17 H 2.338142 0.000000 18 H 3.815633 3.097883 0.000000 19 C 5.926964 4.219715 2.658188 0.000000 20 H 5.995018 4.653013 2.307192 1.093550 0.000000 21 H 6.585132 4.780192 3.462582 1.098857 1.775691 22 H 6.549001 4.755341 3.400679 1.099395 1.777407 23 H 5.927611 3.653088 4.210255 2.644592 3.701875 24 H 4.394705 2.074588 3.800350 3.451041 4.296046 25 H 4.856244 2.940283 4.127747 3.766329 4.477174 26 H 6.285202 4.215606 4.517793 3.056467 3.920264 27 H 5.973281 3.873191 6.000187 5.277617 6.235067 28 C 8.644982 6.448298 7.211585 5.350004 6.312274 29 H 8.261130 6.110762 6.449319 4.495358 5.392558 30 H 9.294133 7.193085 7.983668 6.221650 7.120387 31 H 9.386609 7.117126 7.791637 5.698428 6.690779 32 H 8.142939 6.114063 8.216170 7.126091 8.157989 33 H 9.334485 7.128777 8.743397 7.138618 8.211038 34 H 9.254275 7.216618 8.929494 7.575733 8.578498 21 22 23 24 25 21 H 0.000000 22 H 1.758244 0.000000 23 H 2.830908 2.528765 0.000000 24 H 3.848762 3.670410 1.753742 0.000000 25 H 3.578243 4.493408 3.059949 2.504296 0.000000 26 H 2.457281 3.635908 2.524793 3.071888 1.754574 27 H 5.152496 5.563092 3.180147 2.620485 2.514501 28 C 4.603048 5.524559 3.986203 4.860877 3.924944 29 H 3.647430 4.755736 3.625417 4.626365 3.534511 30 H 5.394524 6.486701 5.027936 5.766132 4.480785 31 H 4.979763 5.668222 4.218609 5.339218 4.818775 32 H 6.827207 7.242715 4.819274 4.717537 4.569401 33 H 6.703340 7.081198 4.891003 5.395444 5.330179 34 H 7.029206 7.763862 5.613642 5.828519 5.037789 26 27 28 29 30 26 H 0.000000 27 H 3.096008 0.000000 28 C 2.759408 3.492743 0.000000 29 H 2.045282 3.797527 1.092346 0.000000 30 H 3.465895 4.123431 1.098919 1.769974 0.000000 31 H 3.532311 4.126939 1.098900 1.770475 1.758765 32 H 4.673432 2.284237 3.489337 4.341269 3.805497 33 H 4.818126 3.404592 2.808360 3.815393 3.163536 34 H 4.780041 3.404833 2.808017 3.820052 2.625061 31 32 33 34 31 H 0.000000 32 H 3.798096 0.000000 33 H 2.614055 1.775362 0.000000 34 H 3.147375 1.775022 1.759780 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313503 -1.580491 0.295431 2 6 0 -4.259453 -0.611639 -0.187223 3 6 0 -2.955024 -0.878087 -0.016137 4 6 0 -1.764258 -0.048410 -0.413470 5 6 0 -0.938873 0.416760 0.818899 6 6 0 0.262867 1.254528 0.440236 7 6 0 1.516602 0.769691 0.256054 8 6 0 1.907769 -0.613023 0.416471 9 6 0 3.139350 -1.150886 0.214555 10 6 0 4.360467 -0.439429 -0.220386 11 6 0 5.607571 -1.304028 -0.357750 12 1 0 6.447158 -0.686941 -0.683026 13 1 0 5.853629 -1.782342 0.599015 14 1 0 5.441701 -2.109740 -1.084380 15 8 0 4.407455 0.762477 -0.462707 16 1 0 3.257873 -2.218916 0.387365 17 1 0 1.131986 -1.308989 0.733112 18 1 0 2.306460 1.451396 -0.040041 19 6 0 -0.011938 2.722166 0.235896 20 1 0 0.875767 3.260156 -0.108196 21 1 0 -0.814309 2.879825 -0.498154 22 1 0 -0.355716 3.186340 1.171325 23 1 0 -1.597288 1.003994 1.472187 24 1 0 -0.643576 -0.465817 1.396707 25 1 0 -1.101722 -0.642489 -1.058978 26 1 0 -2.062794 0.824384 -1.002813 27 1 0 -2.700662 -1.812108 0.489602 28 6 0 -4.810997 0.624410 -0.855432 29 1 0 -4.038216 1.320340 -1.189663 30 1 0 -5.418631 0.353232 -1.729998 31 1 0 -5.478869 1.167062 -0.172016 32 1 0 -4.872350 -2.461458 0.772181 33 1 0 -5.988027 -1.102901 1.020170 34 1 0 -5.945542 -1.924213 -0.535615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5148564 0.2058596 0.1879128 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.5475422794 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.50D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000138 -0.000004 -0.000013 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617252860 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0099 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 -0.000000564 -0.000001240 -0.000001723 2 6 0.000002479 -0.000005769 -0.000000275 3 6 -0.000007215 0.000003400 0.000000594 4 6 0.000002590 0.000005912 0.000000096 5 6 -0.000001471 -0.000008616 -0.000001379 6 6 -0.000007087 0.000001627 -0.000002879 7 6 0.000027855 0.000006951 -0.000004197 8 6 -0.000020865 -0.000006006 0.000001870 9 6 -0.000002424 0.000008932 0.000016198 10 6 -0.000011989 -0.000000851 0.000017209 11 6 0.000011264 -0.000011195 -0.000007206 12 1 -0.000002235 0.000000216 0.000000001 13 1 0.000003683 0.000005151 0.000002255 14 1 -0.000002288 0.000003671 -0.000000064 15 8 0.000002229 0.000002656 -0.000018072 16 1 -0.000000201 0.000002287 -0.000002394 17 1 0.000001812 -0.000002073 -0.000004068 18 1 -0.000004865 -0.000001829 0.000001811 19 6 0.000003023 -0.000010388 0.000002642 20 1 -0.000000847 -0.000000989 -0.000000547 21 1 0.000000229 0.000002310 0.000000336 22 1 -0.000000776 0.000001487 -0.000002836 23 1 0.000001651 0.000002984 0.000000517 24 1 0.000002382 0.000000281 -0.000000844 25 1 -0.000000032 -0.000000820 0.000000199 26 1 0.000000893 -0.000002494 0.000000828 27 1 0.000002268 0.000001111 0.000000384 28 6 -0.000000194 0.000001170 -0.000001090 29 1 -0.000000717 -0.000002264 0.000001590 30 1 0.000000481 0.000000782 0.000002568 31 1 0.000000651 0.000000787 -0.000002061 32 1 0.000000202 0.000002048 0.000000482 33 1 0.000000946 -0.000000058 0.000000117 34 1 -0.000000867 0.000000827 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027855 RMS 0.000005755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019292 RMS 0.000003268 Search for a local minimum. Step number 14 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -8.74D-08 DEPred=-4.52D-08 R= 1.93D+00 Trust test= 1.93D+00 RLast= 5.36D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00113 0.00157 0.00247 0.00447 0.00516 Eigenvalues --- 0.00627 0.00633 0.00874 0.01232 0.01356 Eigenvalues --- 0.01407 0.01598 0.01883 0.02125 0.02165 Eigenvalues --- 0.02674 0.02683 0.02861 0.03789 0.03996 Eigenvalues --- 0.04114 0.05411 0.05462 0.06818 0.06980 Eigenvalues --- 0.07016 0.07180 0.07230 0.07234 0.07276 Eigenvalues --- 0.07284 0.09269 0.09313 0.12785 0.12877 Eigenvalues --- 0.13676 0.15931 0.15982 0.15990 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16025 0.16077 0.16129 0.16143 0.16262 Eigenvalues --- 0.16766 0.20489 0.21818 0.22030 0.22259 Eigenvalues --- 0.22945 0.24582 0.24977 0.25003 0.25858 Eigenvalues --- 0.27122 0.28182 0.28949 0.30817 0.31093 Eigenvalues --- 0.31344 0.31679 0.31865 0.33058 0.33717 Eigenvalues --- 0.33742 0.33761 0.33765 0.33776 0.33803 Eigenvalues --- 0.33872 0.33881 0.33893 0.34001 0.34077 Eigenvalues --- 0.34160 0.34293 0.34305 0.34360 0.34505 Eigenvalues --- 0.34675 0.34781 0.35024 0.35276 0.36145 Eigenvalues --- 0.39301 0.43633 0.54765 0.59903 0.62600 Eigenvalues --- 0.92607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.38087039D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57247 -0.70079 0.14964 -0.02131 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040358 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85508 0.00000 0.00001 -0.00001 0.00000 2.85508 R2 2.06837 -0.00000 -0.00000 0.00000 -0.00000 2.06837 R3 2.07726 -0.00000 0.00000 -0.00000 -0.00000 2.07726 R4 2.07720 0.00000 -0.00000 0.00000 0.00000 2.07720 R5 2.53660 -0.00000 -0.00001 0.00001 -0.00000 2.53660 R6 2.85250 0.00000 -0.00001 0.00001 0.00000 2.85250 R7 2.84349 0.00000 0.00000 0.00000 0.00000 2.84350 R8 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R9 2.93752 0.00000 0.00000 0.00000 0.00000 2.93753 R10 2.07746 -0.00000 -0.00000 0.00000 0.00000 2.07746 R11 2.06855 -0.00000 0.00000 -0.00001 -0.00001 2.06855 R12 2.85931 -0.00000 -0.00000 -0.00001 -0.00001 2.85930 R13 2.07452 -0.00000 0.00000 -0.00001 -0.00001 2.07451 R14 2.07009 0.00000 -0.00000 0.00001 0.00001 2.07010 R15 2.56394 0.00000 -0.00000 -0.00000 -0.00000 2.56394 R16 2.84793 0.00000 0.00002 -0.00000 0.00001 2.84795 R17 2.73237 -0.00002 0.00001 -0.00003 -0.00003 2.73234 R18 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R19 2.56812 0.00000 -0.00001 0.00001 0.00000 2.56813 R20 2.05839 0.00000 -0.00000 0.00001 0.00001 2.05840 R21 2.79428 -0.00001 -0.00001 -0.00001 -0.00003 2.79426 R22 2.05676 0.00000 0.00001 0.00000 0.00001 2.05677 R23 2.87938 0.00001 -0.00001 0.00002 0.00000 2.87938 R24 2.31868 -0.00001 0.00001 -0.00001 0.00000 2.31868 R25 2.06275 -0.00000 -0.00000 -0.00000 -0.00000 2.06275 R26 2.07417 -0.00000 -0.00000 -0.00001 -0.00001 2.07416 R27 2.07412 0.00000 0.00001 0.00000 0.00001 2.07413 R28 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 R29 2.07654 0.00000 -0.00000 0.00000 0.00000 2.07654 R30 2.07756 -0.00000 -0.00000 -0.00000 -0.00000 2.07755 R31 2.06424 0.00000 0.00001 -0.00000 0.00000 2.06424 R32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 R33 2.07662 -0.00000 -0.00000 -0.00000 -0.00001 2.07661 A1 1.95422 -0.00000 0.00000 -0.00001 -0.00000 1.95422 A2 1.93918 -0.00000 0.00001 -0.00002 -0.00001 1.93917 A3 1.93922 0.00000 -0.00001 0.00002 0.00001 1.93923 A4 1.88582 0.00000 -0.00000 0.00001 0.00000 1.88583 A5 1.88533 -0.00000 -0.00000 0.00000 -0.00000 1.88533 A6 1.85615 0.00000 -0.00000 0.00000 0.00000 1.85615 A7 2.10593 0.00000 0.00002 -0.00002 0.00000 2.10594 A8 1.99501 0.00000 0.00001 -0.00001 -0.00000 1.99501 A9 2.18223 -0.00000 -0.00003 0.00003 -0.00000 2.18223 A10 2.24711 0.00000 -0.00003 0.00005 0.00002 2.24713 A11 2.04327 0.00000 0.00001 -0.00001 -0.00000 2.04327 A12 1.99271 -0.00000 0.00002 -0.00004 -0.00002 1.99269 A13 1.95611 -0.00000 0.00001 -0.00002 -0.00001 1.95610 A14 1.91135 0.00000 -0.00002 0.00003 0.00001 1.91136 A15 1.94549 0.00000 -0.00001 0.00002 0.00001 1.94550 A16 1.88306 0.00000 0.00000 -0.00001 -0.00001 1.88306 A17 1.91033 -0.00000 0.00000 -0.00001 -0.00001 1.91032 A18 1.85366 0.00000 0.00001 -0.00000 0.00000 1.85366 A19 1.97034 -0.00000 0.00002 -0.00003 -0.00001 1.97033 A20 1.88957 0.00000 -0.00000 0.00001 0.00000 1.88957 A21 1.89674 -0.00000 -0.00002 0.00001 -0.00002 1.89672 A22 1.90615 0.00000 -0.00000 0.00001 0.00001 1.90616 A23 1.94335 0.00000 0.00002 -0.00001 0.00001 1.94336 A24 1.85330 0.00000 -0.00000 0.00002 0.00001 1.85332 A25 2.17734 -0.00000 0.00003 -0.00004 -0.00000 2.17734 A26 2.01342 0.00000 -0.00001 0.00002 0.00001 2.01342 A27 2.09219 0.00000 -0.00003 0.00002 -0.00001 2.09218 A28 2.18543 -0.00000 0.00002 -0.00005 -0.00002 2.18540 A29 2.07764 -0.00000 -0.00000 0.00000 -0.00000 2.07763 A30 2.02011 0.00001 -0.00002 0.00004 0.00002 2.02014 A31 2.22329 -0.00000 0.00000 -0.00001 -0.00001 2.22328 A32 2.03822 0.00000 0.00001 -0.00000 0.00001 2.03822 A33 2.02167 0.00000 -0.00001 0.00001 0.00000 2.02168 A34 2.21639 0.00000 0.00001 0.00001 0.00001 2.21640 A35 2.05271 -0.00000 -0.00000 -0.00002 -0.00002 2.05269 A36 2.01409 0.00000 -0.00000 0.00001 0.00001 2.01410 A37 2.01463 -0.00001 0.00003 -0.00002 0.00001 2.01465 A38 2.16642 -0.00001 -0.00002 -0.00002 -0.00003 2.16639 A39 2.10213 0.00002 -0.00001 0.00003 0.00002 2.10215 A40 1.91305 -0.00000 -0.00002 -0.00001 -0.00003 1.91303 A41 1.93069 0.00001 0.00005 0.00004 0.00008 1.93077 A42 1.93108 -0.00000 -0.00001 -0.00003 -0.00004 1.93103 A43 1.91101 -0.00000 0.00001 0.00001 0.00002 1.91102 A44 1.91129 0.00000 -0.00001 -0.00001 -0.00002 1.91127 A45 1.86613 -0.00000 -0.00002 0.00001 -0.00001 1.86612 A46 1.95383 0.00000 -0.00001 0.00001 0.00000 1.95383 A47 1.94276 -0.00000 0.00003 -0.00004 -0.00001 1.94274 A48 1.93138 0.00000 -0.00003 0.00004 0.00001 1.93138 A49 1.88805 -0.00000 -0.00000 -0.00001 -0.00001 1.88804 A50 1.89004 0.00000 -0.00000 0.00002 0.00002 1.89006 A51 1.85405 0.00000 0.00001 -0.00001 0.00000 1.85405 A52 1.98084 -0.00000 -0.00002 0.00002 -0.00000 1.98083 A53 1.93079 0.00000 -0.00000 0.00001 0.00001 1.93080 A54 1.92957 -0.00000 0.00000 -0.00001 -0.00001 1.92957 A55 1.88061 -0.00000 0.00001 -0.00001 -0.00001 1.88061 A56 1.88141 0.00000 0.00000 0.00000 0.00000 1.88142 A57 1.85536 0.00000 0.00001 -0.00001 0.00000 1.85537 D1 0.00367 -0.00000 -0.00023 0.00000 -0.00023 0.00344 D2 3.14087 -0.00000 -0.00015 -0.00018 -0.00034 3.14053 D3 2.11413 -0.00000 -0.00022 -0.00001 -0.00024 2.11389 D4 -1.03186 -0.00000 -0.00014 -0.00020 -0.00034 -1.03220 D5 -2.10618 -0.00000 -0.00023 -0.00001 -0.00024 -2.10641 D6 1.03102 -0.00000 -0.00014 -0.00020 -0.00034 1.03068 D7 -3.13476 -0.00000 0.00009 -0.00017 -0.00008 -3.13484 D8 -0.00899 0.00000 0.00004 -0.00006 -0.00002 -0.00901 D9 0.01173 0.00000 0.00000 0.00003 0.00004 0.01177 D10 3.13750 0.00000 -0.00005 0.00014 0.00010 3.13759 D11 3.13098 -0.00000 -0.00073 -0.00009 -0.00083 3.13015 D12 -1.03594 -0.00000 -0.00074 -0.00009 -0.00083 -1.03677 D13 1.01457 -0.00000 -0.00073 -0.00010 -0.00082 1.01374 D14 -0.01523 -0.00000 -0.00065 -0.00029 -0.00094 -0.01617 D15 2.10104 -0.00000 -0.00065 -0.00029 -0.00094 2.10010 D16 -2.13164 -0.00000 -0.00064 -0.00030 -0.00093 -2.13258 D17 2.03318 -0.00000 -0.00007 0.00028 0.00021 2.03338 D18 -2.16086 -0.00000 -0.00008 0.00028 0.00020 -2.16066 D19 -0.11483 0.00000 -0.00008 0.00030 0.00022 -0.11462 D20 -1.09297 -0.00000 -0.00003 0.00018 0.00015 -1.09282 D21 0.99617 -0.00000 -0.00003 0.00017 0.00014 0.99632 D22 3.04221 0.00000 -0.00004 0.00019 0.00016 3.04236 D23 -3.14036 0.00000 -0.00010 0.00017 0.00007 -3.14029 D24 -1.02792 0.00000 -0.00009 0.00017 0.00008 -1.02784 D25 0.97789 0.00000 -0.00011 0.00020 0.00008 0.97797 D26 1.03721 0.00000 -0.00009 0.00015 0.00007 1.03728 D27 -3.13353 -0.00000 -0.00008 0.00015 0.00007 -3.13346 D28 -1.12773 0.00000 -0.00010 0.00018 0.00008 -1.12765 D29 -0.97263 0.00000 -0.00010 0.00017 0.00007 -0.97256 D30 1.13981 -0.00000 -0.00009 0.00017 0.00008 1.13989 D31 -3.13757 0.00000 -0.00011 0.00020 0.00009 -3.13748 D32 -1.64266 0.00000 -0.00016 0.00027 0.00012 -1.64255 D33 1.47514 0.00000 -0.00026 0.00039 0.00013 1.47527 D34 2.53753 0.00000 -0.00016 0.00028 0.00012 2.53764 D35 -0.62785 0.00000 -0.00027 0.00040 0.00013 -0.62772 D36 0.49643 0.00000 -0.00017 0.00026 0.00009 0.49652 D37 -2.66895 0.00000 -0.00027 0.00037 0.00010 -2.66884 D38 -0.02196 0.00000 -0.00003 0.00001 -0.00002 -0.02198 D39 3.11415 -0.00000 -0.00011 0.00005 -0.00006 3.11409 D40 -3.13876 0.00000 0.00008 -0.00012 -0.00004 -3.13880 D41 -0.00265 -0.00000 0.00000 -0.00007 -0.00007 -0.00272 D42 -3.06658 0.00000 0.00011 -0.00033 -0.00022 -3.06680 D43 -0.95102 -0.00000 0.00013 -0.00038 -0.00025 -0.95127 D44 1.10648 -0.00000 0.00014 -0.00039 -0.00025 1.10623 D45 0.05248 -0.00000 0.00001 -0.00022 -0.00021 0.05226 D46 2.16804 -0.00000 0.00003 -0.00027 -0.00024 2.16780 D47 -2.05765 -0.00000 0.00004 -0.00028 -0.00024 -2.05789 D48 3.11314 -0.00000 -0.00009 -0.00013 -0.00022 3.11292 D49 -0.02621 -0.00000 -0.00017 -0.00006 -0.00023 -0.02644 D50 -0.02312 -0.00000 -0.00001 -0.00018 -0.00019 -0.02331 D51 3.12071 -0.00000 -0.00009 -0.00011 -0.00020 3.12051 D52 -0.00332 0.00000 0.00005 0.00011 0.00016 -0.00316 D53 3.13769 0.00000 -0.00008 0.00007 -0.00001 3.13768 D54 3.13605 0.00000 0.00013 0.00004 0.00016 3.13621 D55 -0.00613 0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D56 3.13690 -0.00000 -0.00025 -0.00018 -0.00042 3.13648 D57 -0.00384 -0.00000 -0.00025 -0.00020 -0.00045 -0.00430 D58 -0.00412 -0.00000 -0.00012 -0.00014 -0.00026 -0.00438 D59 3.13832 -0.00000 -0.00013 -0.00016 -0.00029 3.13803 D60 3.14014 -0.00000 0.00019 0.00012 0.00032 3.14046 D61 -1.03411 0.00000 0.00023 0.00015 0.00038 -1.03373 D62 1.03060 0.00000 0.00023 0.00016 0.00039 1.03099 D63 -0.00226 -0.00000 0.00020 0.00014 0.00034 -0.00192 D64 2.10667 0.00000 0.00024 0.00017 0.00040 2.10708 D65 -2.11180 0.00000 0.00024 0.00018 0.00042 -2.11139 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002276 0.001800 NO RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-1.168388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091837 -0.010136 -0.006405 2 6 0 0.061657 0.057863 1.502607 3 6 0 1.151605 -0.248748 2.223582 4 6 0 1.321923 -0.251153 3.718623 5 6 0 1.625250 -1.672626 4.269798 6 6 0 1.798262 -1.696578 5.772759 7 6 0 2.989297 -1.602608 6.415758 8 6 0 4.278526 -1.491203 5.770713 9 6 0 5.492179 -1.363976 6.368810 10 6 0 5.766985 -1.307002 7.820589 11 6 0 7.235140 -1.167451 8.203628 12 1 0 7.328500 -1.133649 9.290665 13 1 0 7.818728 -2.010489 7.811927 14 1 0 7.662877 -0.254169 7.770448 15 8 0 4.901045 -1.365708 8.687889 16 1 0 6.367134 -1.295982 5.725041 17 1 0 4.285564 -1.508544 4.681617 18 1 0 3.003665 -1.604003 7.500222 19 6 0 0.522471 -1.804289 6.567749 20 1 0 0.705081 -1.741367 7.644106 21 1 0 -0.187113 -1.011336 6.293515 22 1 0 0.014606 -2.756743 6.359013 23 1 0 0.794666 -2.334150 3.991144 24 1 0 2.512099 -2.064610 3.760034 25 1 0 2.160895 0.403856 3.993674 26 1 0 0.439308 0.154754 4.223046 27 1 0 2.043356 -0.553230 1.671366 28 6 0 -1.263806 0.493750 2.078522 29 1 0 -1.274277 0.527389 3.170301 30 1 0 -1.536394 1.492479 1.709925 31 1 0 -2.066363 -0.183916 1.755653 32 1 0 1.069186 -0.328529 -0.382468 33 1 0 -0.664317 -0.711766 -0.386230 34 1 0 -0.141818 0.967390 -0.451495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510845 0.000000 3 C 2.480501 1.342312 0.000000 4 C 3.930272 2.567974 1.504714 0.000000 5 C 4.837472 3.618945 2.537473 1.554473 0.000000 6 C 6.257372 4.932348 3.887292 2.556487 1.513076 7 C 7.223255 5.955442 4.773300 3.446897 2.543751 8 C 7.286769 6.196637 4.889117 3.806612 3.053773 9 C 8.464038 7.429140 6.104690 5.064869 4.410698 10 C 9.754538 8.621515 7.331312 6.139993 5.467702 11 C 10.943985 9.892621 8.579882 7.478035 6.870305 12 H 11.834994 10.718235 9.427659 8.240474 7.617523 13 H 11.172850 10.210668 8.876028 7.877745 7.142829 14 H 10.856318 9.857066 8.553620 7.524958 7.121763 15 O 10.027801 8.779209 7.556002 6.224624 5.508589 16 H 8.595476 7.708494 6.368568 5.529152 4.974440 17 H 6.466075 5.513722 4.177406 3.360291 2.696996 18 H 8.207838 6.883938 5.754110 4.354187 3.512887 19 C 6.828172 5.416237 4.656964 3.341986 2.552261 20 H 7.867881 6.431892 5.639981 4.243895 3.498199 21 H 6.385077 4.915066 4.351789 3.079795 2.795961 22 H 6.933135 5.613279 4.968360 3.867650 2.852070 23 H 4.677115 3.528717 2.756916 2.165905 1.097785 24 H 4.925910 3.950384 2.740253 2.169530 1.095451 25 H 4.522502 3.275962 2.139576 1.099347 2.162161 26 H 4.246903 2.748235 2.160564 1.094629 2.178982 27 H 2.630265 2.080636 1.092187 2.191570 2.860019 28 C 2.537438 1.509480 2.531117 3.151318 4.223922 29 H 3.499523 2.187779 2.717272 2.765328 3.802133 30 H 2.802638 2.157516 3.243618 3.904498 5.154303 31 H 2.791572 2.156608 3.252457 3.916408 4.707992 32 H 1.094535 2.172077 2.608573 4.109600 4.874360 33 H 1.099237 2.164965 3.212955 4.583354 5.276738 34 H 1.099208 2.164984 3.210603 4.584460 5.690591 6 7 8 9 10 6 C 0.000000 7 C 1.356776 0.000000 8 C 2.488752 1.445892 0.000000 9 C 3.756451 2.514671 1.358993 0.000000 10 C 4.482872 3.126737 2.539968 1.478658 0.000000 11 C 5.979025 4.627421 3.842586 2.538325 1.523704 12 H 6.578456 5.226251 4.671216 3.458665 2.151628 13 H 6.364178 5.043715 4.119375 2.813076 2.169013 14 H 6.361212 5.049339 4.121047 2.812150 2.169188 15 O 4.270213 2.978839 2.985498 2.393235 1.226992 16 H 4.586648 3.461342 2.098209 1.088396 2.179822 17 H 2.722612 2.167118 1.089257 2.079288 3.476834 18 H 2.108482 1.084561 2.151557 2.744160 2.797639 19 C 1.507068 2.479719 3.852433 4.993141 5.414964 20 H 2.167716 2.597256 4.042486 4.968412 5.083572 21 H 2.163899 3.233284 4.521672 5.690728 6.153914 22 H 2.156171 3.191243 4.486501 5.651876 6.109650 23 H 2.141928 3.351166 4.001837 5.353613 6.359532 24 H 2.167043 2.737523 2.737131 4.022124 5.258932 25 H 2.776413 3.252482 3.351638 4.456900 5.529575 26 H 2.770522 3.794568 4.454664 5.695818 6.592662 27 H 4.264826 4.950278 4.762396 5.883678 7.228176 28 C 5.274579 6.426135 6.949082 8.215902 9.254516 29 H 4.599926 5.766103 6.455267 7.719628 8.635366 30 H 6.147897 7.225393 7.694521 8.903111 9.925556 31 H 5.775864 7.020609 7.621503 8.933382 9.970261 32 H 6.347435 7.178160 7.036569 8.137246 9.503519 33 H 6.705766 7.772357 7.933924 9.162881 10.443555 34 H 7.042867 7.972950 8.018727 9.148429 10.417015 11 12 13 14 15 11 C 0.000000 12 H 1.091562 0.000000 13 H 1.097597 1.787691 0.000000 14 H 1.097582 1.787834 1.763709 0.000000 15 O 2.392032 2.511918 3.113829 3.115274 0.000000 16 H 2.629325 3.696519 2.640595 2.635909 3.306471 17 H 4.606616 5.535642 4.747003 4.745585 4.055790 18 H 4.311699 4.704372 4.842234 4.858326 2.251086 19 C 6.938415 7.361119 7.404450 7.405050 4.884594 20 H 6.579067 6.852019 7.120715 7.116084 4.340129 21 H 7.665686 8.092114 8.209590 8.023526 5.634532 22 H 7.620011 8.045002 7.973216 8.170133 5.588911 23 H 7.783696 8.498066 8.002537 8.110597 6.313449 24 H 6.546568 7.392719 6.676907 6.774337 5.520805 25 H 6.777956 7.558186 7.240110 6.705880 5.716243 26 H 7.986025 8.648798 8.486706 8.057992 6.492589 27 H 8.366740 9.291036 8.554824 8.298630 7.619587 28 C 10.607007 11.335394 11.028852 10.613344 9.227497 29 H 10.030805 10.687642 10.519898 10.081910 8.494833 30 H 11.233131 11.956192 11.705705 11.153803 9.914728 31 H 11.360532 12.080639 11.735836 11.438566 9.899358 32 H 10.603954 11.549750 10.748647 10.485816 9.901023 33 H 11.678816 12.558082 11.868383 11.665460 10.664921 34 H 11.571008 12.455108 11.854207 11.402010 10.695894 16 17 18 19 20 16 H 0.000000 17 H 2.338129 0.000000 18 H 3.815635 3.097889 0.000000 19 C 5.926940 4.219696 2.658184 0.000000 20 H 5.995000 4.653001 2.307176 1.093550 0.000000 21 H 6.585008 4.780196 3.462435 1.098858 1.775683 22 H 6.549072 4.755285 3.400829 1.099393 1.777416 23 H 5.927613 3.653047 4.210276 2.644567 3.701831 24 H 4.394694 2.074537 3.800369 3.451037 4.296024 25 H 4.855875 2.940197 4.127668 3.766458 4.477392 26 H 6.284881 4.215511 4.517636 3.056534 3.920403 27 H 5.973191 3.873207 6.000157 5.277576 6.235085 28 C 8.644737 6.448317 7.211568 5.350227 6.312526 29 H 8.260904 6.110723 6.449173 4.495295 5.392592 30 H 9.293138 7.192517 7.982975 6.221420 7.120146 31 H 9.387044 7.117786 7.792426 5.699468 6.691818 32 H 8.142842 6.114121 8.216194 7.126169 8.158099 33 H 9.334358 7.128762 8.743358 7.138620 8.211068 34 H 9.254129 7.216703 8.929498 7.575835 8.578658 21 22 23 24 25 21 H 0.000000 22 H 1.758246 0.000000 23 H 2.831014 2.528612 0.000000 24 H 3.848852 3.670315 1.753751 0.000000 25 H 3.578432 4.493414 3.059946 2.504248 0.000000 26 H 2.457440 3.635869 2.524817 3.071876 1.754573 27 H 5.152584 5.562853 3.179981 2.620405 2.514547 28 C 4.603337 5.524730 3.986533 4.861085 3.924852 29 H 3.647474 4.755484 3.625288 4.626326 3.534630 30 H 5.394344 6.486564 5.028011 5.765946 4.480018 31 H 4.980802 5.669285 4.219764 5.340118 4.819121 32 H 6.827390 7.242647 4.819373 4.717658 4.569336 33 H 6.703467 7.081043 4.891029 5.395490 5.330103 34 H 7.029408 7.763804 5.613752 5.828660 5.037816 26 27 28 29 30 26 H 0.000000 27 H 3.096011 0.000000 28 C 2.759438 3.492745 0.000000 29 H 2.045362 3.797530 1.092347 0.000000 30 H 3.465355 4.123230 1.098922 1.769972 0.000000 31 H 3.532862 4.127141 1.098896 1.770475 1.758767 32 H 4.673443 2.284235 3.489336 4.341265 3.805683 33 H 4.818119 3.404457 2.808498 3.815294 3.164346 34 H 4.780107 3.404969 2.807878 3.820140 2.625318 31 32 33 34 31 H 0.000000 32 H 3.797913 0.000000 33 H 2.613814 1.775364 0.000000 34 H 3.146567 1.775022 1.759781 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313492 -1.580429 0.295429 2 6 0 -4.259391 -0.611649 -0.187259 3 6 0 -2.954982 -0.877997 -0.015863 4 6 0 -1.764154 -0.048429 -0.413242 5 6 0 -0.938839 0.416895 0.819120 6 6 0 0.262897 1.254634 0.440408 7 6 0 1.516620 0.769772 0.256211 8 6 0 1.907744 -0.612932 0.416691 9 6 0 3.139252 -1.150878 0.214539 10 6 0 4.360342 -0.439522 -0.220593 11 6 0 5.607494 -1.304102 -0.357648 12 1 0 6.447118 -0.686994 -0.682789 13 1 0 5.853402 -1.782439 0.599139 14 1 0 5.441771 -2.109807 -1.084327 15 8 0 4.407243 0.762307 -0.463321 16 1 0 3.257745 -2.218897 0.387457 17 1 0 1.131999 -1.308824 0.733604 18 1 0 2.306470 1.451450 -0.039973 19 6 0 -0.011880 2.722281 0.236045 20 1 0 0.875886 3.260284 -0.107866 21 1 0 -0.814097 2.879935 -0.498176 22 1 0 -0.355866 3.186432 1.171408 23 1 0 -1.597295 1.004187 1.472309 24 1 0 -0.643556 -0.465628 1.397025 25 1 0 -1.101589 -0.642627 -1.058609 26 1 0 -2.062603 0.824292 -1.002732 27 1 0 -2.700677 -1.811878 0.490169 28 6 0 -4.810860 0.624149 -0.855999 29 1 0 -4.038072 1.320416 -1.189517 30 1 0 -5.417558 0.352701 -1.731135 31 1 0 -5.479604 1.166508 -0.173210 32 1 0 -4.872384 -2.461370 0.772266 33 1 0 -5.988022 -1.102751 1.020104 34 1 0 -5.945516 -1.924200 -0.535610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5146884 0.2058652 0.1879197 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.5495534412 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.50D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000029 0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617252872 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0099 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 -0.000000688 -0.000002169 -0.000000669 2 6 0.000003039 0.000001664 0.000000819 3 6 -0.000003200 0.000003870 -0.000000233 4 6 -0.000000177 0.000000666 -0.000001087 5 6 0.000000320 -0.000004150 -0.000004857 6 6 -0.000010485 -0.000007060 0.000003608 7 6 0.000019942 0.000004286 -0.000003050 8 6 -0.000012812 0.000000981 0.000001175 9 6 0.000003488 0.000001838 0.000002828 10 6 -0.000016201 0.000000962 0.000016042 11 6 0.000009739 -0.000004048 -0.000003879 12 1 -0.000000386 0.000000573 0.000000702 13 1 0.000000333 0.000002622 0.000001132 14 1 -0.000002941 0.000002281 0.000000932 15 8 0.000007052 0.000000421 -0.000012166 16 1 -0.000000586 0.000000386 -0.000000510 17 1 0.000001778 0.000000767 -0.000000555 18 1 -0.000003800 -0.000000748 0.000000470 19 6 0.000005480 -0.000005415 -0.000001336 20 1 -0.000000431 -0.000001187 -0.000000297 21 1 -0.000001162 0.000001769 -0.000000061 22 1 -0.000000165 0.000001102 -0.000002160 23 1 0.000001207 0.000002087 0.000000173 24 1 0.000000361 -0.000000721 0.000000567 25 1 -0.000000640 -0.000000100 -0.000000627 26 1 -0.000001199 -0.000000191 0.000000772 27 1 0.000000931 0.000000795 0.000000363 28 6 0.000000419 -0.000002014 0.000000026 29 1 -0.000000249 -0.000001382 0.000001728 30 1 0.000000583 0.000000129 0.000000876 31 1 -0.000000150 0.000000081 -0.000000770 32 1 0.000000267 0.000001296 -0.000000043 33 1 0.000000583 0.000000171 -0.000000856 34 1 -0.000000250 0.000000437 0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019942 RMS 0.000004273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013864 RMS 0.000002193 Search for a local minimum. Step number 15 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.12D-08 DEPred=-1.17D-08 R= 9.63D-01 Trust test= 9.63D-01 RLast= 2.74D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00105 0.00152 0.00242 0.00302 0.00511 Eigenvalues --- 0.00629 0.00633 0.00951 0.01233 0.01396 Eigenvalues --- 0.01460 0.01628 0.01886 0.02124 0.02192 Eigenvalues --- 0.02659 0.02727 0.02871 0.03784 0.03999 Eigenvalues --- 0.04116 0.05402 0.05461 0.06819 0.06974 Eigenvalues --- 0.06993 0.07180 0.07197 0.07233 0.07254 Eigenvalues --- 0.07278 0.09278 0.09328 0.12788 0.12897 Eigenvalues --- 0.13742 0.15779 0.15979 0.15994 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16009 Eigenvalues --- 0.16027 0.16036 0.16139 0.16167 0.16252 Eigenvalues --- 0.16668 0.20462 0.21790 0.22027 0.22280 Eigenvalues --- 0.22952 0.24841 0.24996 0.25103 0.25426 Eigenvalues --- 0.27122 0.27964 0.28955 0.30584 0.30898 Eigenvalues --- 0.31344 0.31657 0.31892 0.33079 0.33550 Eigenvalues --- 0.33744 0.33761 0.33765 0.33784 0.33808 Eigenvalues --- 0.33864 0.33885 0.33896 0.34006 0.34040 Eigenvalues --- 0.34162 0.34294 0.34307 0.34345 0.34506 Eigenvalues --- 0.34673 0.34774 0.35039 0.35141 0.36252 Eigenvalues --- 0.38511 0.43347 0.54857 0.60005 0.62743 Eigenvalues --- 0.92451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.56679839D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90965 -1.06972 0.16007 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056807 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85508 0.00000 0.00000 0.00000 0.00000 2.85509 R2 2.06837 -0.00000 -0.00000 0.00000 -0.00000 2.06837 R3 2.07726 0.00000 -0.00000 0.00000 0.00000 2.07726 R4 2.07720 -0.00000 0.00000 -0.00000 -0.00000 2.07720 R5 2.53660 -0.00000 0.00000 -0.00001 -0.00001 2.53659 R6 2.85250 -0.00000 0.00001 -0.00001 -0.00000 2.85250 R7 2.84350 -0.00000 0.00000 -0.00001 -0.00001 2.84349 R8 2.06393 0.00000 0.00000 -0.00000 0.00000 2.06394 R9 2.93753 0.00000 0.00000 0.00001 0.00001 2.93754 R10 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 R11 2.06855 0.00000 -0.00001 0.00001 0.00000 2.06855 R12 2.85930 0.00000 -0.00001 0.00001 0.00001 2.85931 R13 2.07451 -0.00000 -0.00001 -0.00000 -0.00001 2.07450 R14 2.07010 -0.00000 0.00001 -0.00000 0.00000 2.07010 R15 2.56394 0.00001 0.00000 0.00001 0.00002 2.56395 R16 2.84795 -0.00000 0.00000 -0.00002 -0.00001 2.84793 R17 2.73234 -0.00001 -0.00003 0.00000 -0.00003 2.73231 R18 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R19 2.56813 0.00000 0.00001 0.00000 0.00001 2.56813 R20 2.05840 0.00000 0.00001 -0.00001 0.00000 2.05840 R21 2.79426 0.00000 -0.00002 0.00002 -0.00000 2.79425 R22 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05677 R23 2.87938 0.00001 0.00001 0.00001 0.00002 2.87941 R24 2.31868 -0.00001 -0.00001 -0.00001 -0.00002 2.31866 R25 2.06275 0.00000 -0.00000 0.00000 0.00000 2.06276 R26 2.07416 -0.00000 -0.00001 -0.00000 -0.00001 2.07415 R27 2.07413 0.00000 0.00001 -0.00000 0.00000 2.07413 R28 2.06651 0.00000 -0.00000 0.00000 -0.00000 2.06651 R29 2.07654 0.00000 0.00000 0.00001 0.00001 2.07655 R30 2.07755 -0.00000 -0.00000 -0.00001 -0.00001 2.07754 R31 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R32 2.07666 0.00000 0.00000 -0.00000 0.00000 2.07666 R33 2.07661 -0.00000 -0.00000 0.00000 -0.00000 2.07661 A1 1.95422 0.00000 -0.00000 0.00000 -0.00000 1.95422 A2 1.93917 0.00000 -0.00001 0.00002 0.00000 1.93918 A3 1.93923 -0.00000 0.00001 -0.00002 -0.00001 1.93923 A4 1.88583 -0.00000 0.00000 -0.00000 0.00000 1.88583 A5 1.88533 0.00000 -0.00000 -0.00000 -0.00000 1.88533 A6 1.85615 0.00000 0.00000 -0.00000 0.00000 1.85615 A7 2.10594 0.00000 -0.00000 0.00001 0.00001 2.10595 A8 1.99501 0.00000 -0.00000 0.00001 0.00001 1.99502 A9 2.18223 -0.00000 0.00000 -0.00002 -0.00002 2.18221 A10 2.24713 -0.00000 0.00003 -0.00003 -0.00000 2.24712 A11 2.04327 0.00000 -0.00000 0.00001 0.00001 2.04328 A12 1.99269 0.00000 -0.00002 0.00002 -0.00001 1.99269 A13 1.95610 0.00000 -0.00001 0.00001 0.00000 1.95611 A14 1.91136 -0.00000 0.00002 -0.00002 -0.00000 1.91136 A15 1.94550 -0.00000 0.00001 -0.00001 0.00000 1.94550 A16 1.88306 0.00000 -0.00001 0.00001 -0.00000 1.88306 A17 1.91032 -0.00000 -0.00001 0.00001 -0.00001 1.91031 A18 1.85366 0.00000 0.00000 -0.00000 -0.00000 1.85366 A19 1.97033 -0.00000 -0.00002 -0.00000 -0.00002 1.97031 A20 1.88957 0.00000 0.00000 -0.00001 -0.00000 1.88957 A21 1.89672 0.00000 -0.00001 0.00002 0.00001 1.89673 A22 1.90616 0.00000 0.00001 -0.00001 0.00000 1.90616 A23 1.94336 0.00000 0.00000 -0.00000 0.00000 1.94336 A24 1.85332 -0.00000 0.00002 -0.00000 0.00001 1.85333 A25 2.17734 -0.00000 -0.00002 0.00001 -0.00001 2.17733 A26 2.01342 -0.00000 0.00001 -0.00001 0.00000 2.01342 A27 2.09218 0.00000 0.00001 0.00000 0.00001 2.09219 A28 2.18540 0.00000 -0.00003 0.00002 -0.00000 2.18540 A29 2.07763 -0.00000 -0.00001 -0.00002 -0.00003 2.07760 A30 2.02014 0.00000 0.00003 0.00000 0.00003 2.02017 A31 2.22328 0.00000 -0.00001 0.00001 0.00000 2.22329 A32 2.03822 0.00000 0.00001 0.00001 0.00001 2.03824 A33 2.02168 -0.00000 0.00000 -0.00002 -0.00001 2.02166 A34 2.21640 0.00000 0.00001 0.00000 0.00002 2.21642 A35 2.05269 -0.00000 -0.00002 -0.00000 -0.00002 2.05266 A36 2.01410 -0.00000 0.00001 -0.00000 0.00001 2.01410 A37 2.01465 -0.00001 -0.00000 -0.00002 -0.00002 2.01462 A38 2.16639 -0.00000 -0.00003 0.00002 -0.00001 2.16638 A39 2.10215 0.00001 0.00003 -0.00000 0.00003 2.10218 A40 1.91303 0.00000 -0.00002 0.00002 -0.00000 1.91303 A41 1.93077 0.00000 0.00007 -0.00001 0.00005 1.93083 A42 1.93103 -0.00000 -0.00004 -0.00002 -0.00006 1.93098 A43 1.91102 -0.00000 0.00001 0.00000 0.00001 1.91104 A44 1.91127 0.00000 -0.00001 -0.00000 -0.00002 1.91125 A45 1.86612 0.00000 -0.00000 0.00001 0.00001 1.86613 A46 1.95383 0.00000 0.00001 0.00000 0.00001 1.95384 A47 1.94274 -0.00000 -0.00003 0.00000 -0.00002 1.94272 A48 1.93138 0.00000 0.00002 -0.00000 0.00001 1.93139 A49 1.88804 -0.00000 -0.00001 -0.00000 -0.00002 1.88802 A50 1.89006 0.00000 0.00002 0.00001 0.00002 1.89009 A51 1.85405 -0.00000 -0.00000 -0.00000 -0.00000 1.85405 A52 1.98083 -0.00000 0.00000 -0.00001 -0.00001 1.98083 A53 1.93080 -0.00000 0.00001 -0.00002 -0.00001 1.93079 A54 1.92957 0.00000 -0.00001 0.00001 0.00001 1.92957 A55 1.88061 0.00000 -0.00001 0.00000 -0.00001 1.88060 A56 1.88142 0.00000 0.00000 0.00000 0.00001 1.88142 A57 1.85537 0.00000 0.00000 0.00000 0.00000 1.85537 D1 0.00344 -0.00000 -0.00012 -0.00005 -0.00017 0.00327 D2 3.14053 -0.00000 -0.00023 0.00008 -0.00015 3.14038 D3 2.11389 -0.00000 -0.00013 -0.00004 -0.00016 2.11373 D4 -1.03220 0.00000 -0.00024 0.00009 -0.00015 -1.03235 D5 -2.10641 -0.00000 -0.00013 -0.00004 -0.00016 -2.10658 D6 1.03068 0.00000 -0.00023 0.00009 -0.00015 1.03053 D7 -3.13484 0.00000 -0.00009 0.00015 0.00006 -3.13478 D8 -0.00901 0.00000 -0.00002 0.00007 0.00004 -0.00897 D9 0.01177 0.00000 0.00003 0.00001 0.00004 0.01181 D10 3.13759 0.00000 0.00010 -0.00007 0.00002 3.13762 D11 3.13015 -0.00000 -0.00047 -0.00008 -0.00055 3.12960 D12 -1.03677 -0.00000 -0.00048 -0.00009 -0.00057 -1.03733 D13 1.01374 -0.00000 -0.00047 -0.00009 -0.00056 1.01319 D14 -0.01617 -0.00000 -0.00058 0.00005 -0.00053 -0.01670 D15 2.10010 -0.00000 -0.00059 0.00004 -0.00055 2.09955 D16 -2.13258 -0.00000 -0.00059 0.00004 -0.00054 -2.13312 D17 2.03338 -0.00000 0.00026 -0.00008 0.00018 2.03356 D18 -2.16066 -0.00000 0.00026 -0.00008 0.00018 -2.16048 D19 -0.11462 -0.00000 0.00028 -0.00010 0.00018 -0.11444 D20 -1.09282 0.00000 0.00020 0.00000 0.00020 -1.09262 D21 0.99632 0.00000 0.00019 0.00001 0.00020 0.99652 D22 3.04236 0.00000 0.00021 -0.00001 0.00020 3.04257 D23 -3.14029 0.00000 0.00013 0.00000 0.00013 -3.14016 D24 -1.02784 -0.00000 0.00013 -0.00001 0.00012 -1.02772 D25 0.97797 0.00000 0.00015 -0.00001 0.00014 0.97811 D26 1.03728 0.00000 0.00012 0.00001 0.00013 1.03741 D27 -3.13346 -0.00000 0.00012 -0.00000 0.00012 -3.13334 D28 -1.12765 0.00000 0.00014 0.00000 0.00014 -1.12751 D29 -0.97256 0.00000 0.00013 0.00001 0.00014 -0.97242 D30 1.13989 -0.00000 0.00013 -0.00001 0.00012 1.14002 D31 -3.13748 0.00000 0.00015 -0.00000 0.00014 -3.13734 D32 -1.64255 0.00000 0.00021 0.00022 0.00043 -1.64212 D33 1.47527 -0.00000 0.00024 0.00001 0.00025 1.47552 D34 2.53764 0.00000 0.00021 0.00023 0.00044 2.53809 D35 -0.62772 0.00000 0.00024 0.00003 0.00027 -0.62746 D36 0.49652 0.00000 0.00019 0.00024 0.00043 0.49695 D37 -2.66884 0.00000 0.00021 0.00004 0.00025 -2.66859 D38 -0.02198 0.00000 -0.00001 -0.00001 -0.00002 -0.02200 D39 3.11409 -0.00000 -0.00002 -0.00008 -0.00009 3.11400 D40 -3.13880 0.00000 -0.00004 0.00020 0.00017 -3.13863 D41 -0.00272 0.00000 -0.00004 0.00014 0.00009 -0.00263 D42 -3.06680 0.00000 -0.00025 0.00001 -0.00023 -3.06703 D43 -0.95127 -0.00000 -0.00028 0.00001 -0.00026 -0.95153 D44 1.10623 -0.00000 -0.00028 0.00001 -0.00027 1.10596 D45 0.05226 -0.00000 -0.00022 -0.00018 -0.00040 0.05187 D46 2.16780 -0.00000 -0.00025 -0.00018 -0.00043 2.16737 D47 -2.05789 -0.00000 -0.00026 -0.00018 -0.00044 -2.05833 D48 3.11292 -0.00000 -0.00016 0.00006 -0.00010 3.11282 D49 -0.02644 -0.00000 -0.00014 0.00002 -0.00012 -0.02655 D50 -0.02331 0.00000 -0.00015 0.00013 -0.00003 -0.02334 D51 3.12051 0.00000 -0.00013 0.00009 -0.00004 3.12047 D52 -0.00316 0.00000 0.00013 -0.00005 0.00008 -0.00308 D53 3.13768 -0.00000 0.00002 -0.00004 -0.00002 3.13766 D54 3.13621 0.00000 0.00011 -0.00001 0.00010 3.13631 D55 -0.00613 0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D56 3.13648 -0.00000 -0.00028 0.00012 -0.00016 3.13631 D57 -0.00430 0.00000 -0.00031 0.00013 -0.00018 -0.00448 D58 -0.00438 0.00000 -0.00017 0.00011 -0.00006 -0.00444 D59 3.13803 0.00000 -0.00020 0.00012 -0.00008 3.13796 D60 3.14046 -0.00000 0.00021 0.00005 0.00025 3.14071 D61 -1.03373 0.00000 0.00025 0.00005 0.00030 -1.03343 D62 1.03099 0.00000 0.00026 0.00005 0.00031 1.03131 D63 -0.00192 -0.00000 0.00023 0.00004 0.00027 -0.00165 D64 2.10708 0.00000 0.00027 0.00005 0.00032 2.10740 D65 -2.11139 0.00000 0.00029 0.00004 0.00033 -2.11106 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002787 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-5.841436D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091721 -0.010240 -0.006325 2 6 0 0.061803 0.057928 1.502686 3 6 0 1.151693 -0.249158 2.223537 4 6 0 1.322192 -0.251559 3.718554 5 6 0 1.625166 -1.673105 4.269751 6 6 0 1.798167 -1.697048 5.772718 7 6 0 2.989192 -1.602875 6.415722 8 6 0 4.278386 -1.491253 5.770683 9 6 0 5.492013 -1.363709 6.368774 10 6 0 5.766833 -1.306639 7.820545 11 6 0 7.235001 -1.166936 8.203527 12 1 0 7.328417 -1.133330 9.290566 13 1 0 7.818749 -2.009756 7.811610 14 1 0 7.662503 -0.253459 7.770522 15 8 0 4.900908 -1.365363 8.687847 16 1 0 6.366944 -1.295609 5.724983 17 1 0 4.285450 -1.508708 4.681588 18 1 0 3.003519 -1.604197 7.500189 19 6 0 0.522376 -1.804758 6.567696 20 1 0 0.704997 -1.742063 7.644065 21 1 0 -0.187092 -1.011635 6.293627 22 1 0 0.014365 -2.757085 6.358761 23 1 0 0.794414 -2.334419 3.991117 24 1 0 2.511921 -2.065325 3.760002 25 1 0 2.161391 0.403212 3.993477 26 1 0 0.439759 0.154626 4.223075 27 1 0 2.043230 -0.554114 1.671234 28 6 0 -1.263353 0.494525 2.078770 29 1 0 -1.273792 0.527752 3.170564 30 1 0 -1.535226 1.493595 1.710565 31 1 0 -2.066392 -0.182442 1.755641 32 1 0 1.068903 -0.329003 -0.382509 33 1 0 -0.664733 -0.711649 -0.385962 34 1 0 -0.141669 0.967322 -0.451474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510846 0.000000 3 C 2.480505 1.342307 0.000000 4 C 3.930270 2.567964 1.504710 0.000000 5 C 4.837500 3.619010 2.537478 1.554479 0.000000 6 C 6.257365 4.932350 3.887287 2.556478 1.513080 7 C 7.223193 5.955318 4.773194 3.446689 2.543756 8 C 7.286658 6.196397 4.888891 3.806199 3.053759 9 C 8.463860 7.428799 6.104392 5.064381 4.410684 10 C 9.754355 8.621181 7.331050 6.139573 5.467709 11 C 10.943768 9.892237 8.579583 7.477580 6.870302 12 H 11.834834 10.717923 9.427438 8.240120 7.617547 13 H 11.172517 10.210194 8.875579 7.877158 7.142728 14 H 10.856115 9.856641 8.553345 7.524493 7.121814 15 O 10.027625 8.778909 7.555782 6.224278 5.508608 16 H 8.595260 7.708091 6.368205 5.528591 4.974401 17 H 6.466011 5.513526 4.177190 3.359874 2.696988 18 H 8.207741 6.883778 5.753994 4.353992 3.512881 19 C 6.828142 5.416277 4.657001 3.342117 2.552260 20 H 7.867896 6.431967 5.640073 4.244074 3.498208 21 H 6.385133 4.915184 4.351936 3.080041 2.796050 22 H 6.932926 5.613200 4.968228 3.867656 2.851956 23 H 4.677086 3.528787 2.756864 2.165905 1.097780 24 H 4.926050 3.950540 2.740331 2.169544 1.095452 25 H 4.522487 3.275902 2.139571 1.099346 2.162165 26 H 4.246898 2.748221 2.160566 1.094630 2.178984 27 H 2.630283 2.080639 1.092189 2.191565 2.859932 28 C 2.537447 1.509479 2.531100 3.151281 4.224045 29 H 3.499527 2.187776 2.717246 2.765276 3.802097 30 H 2.802889 2.157511 3.243433 3.904154 5.154173 31 H 2.791350 2.156613 3.252606 3.916671 4.708549 32 H 1.094535 2.172078 2.608582 4.109607 4.874378 33 H 1.099237 2.164970 3.212909 4.583297 5.276713 34 H 1.099207 2.164980 3.210653 4.584506 5.690653 6 7 8 9 10 6 C 0.000000 7 C 1.356785 0.000000 8 C 2.488742 1.445875 0.000000 9 C 3.756447 2.514660 1.358997 0.000000 10 C 4.482893 3.126751 2.539979 1.478655 0.000000 11 C 5.979048 4.627438 3.842589 2.538315 1.523716 12 H 6.578503 5.226286 4.671229 3.458659 2.151637 13 H 6.364139 5.043676 4.119272 2.812979 2.169058 14 H 6.361258 5.049380 4.121133 2.812219 2.169160 15 O 4.270245 2.978862 2.985503 2.393221 1.226983 16 H 4.586628 3.461321 2.098200 1.088397 2.179825 17 H 2.722611 2.167112 1.089258 2.079283 3.476835 18 H 2.108471 1.084562 2.151565 2.744183 2.797691 19 C 1.507062 2.479725 3.852418 4.993134 5.414987 20 H 2.167715 2.597257 4.042471 4.968404 5.083593 21 H 2.163884 3.233149 4.521503 5.690504 6.153676 22 H 2.156172 3.191402 4.486651 5.652100 6.109951 23 H 2.141929 3.351256 4.001979 5.353781 6.359701 24 H 2.167048 2.737608 2.737297 4.022301 5.259094 25 H 2.776459 3.252217 3.350989 4.456130 5.528947 26 H 2.770444 3.794222 4.454106 5.695142 6.592026 27 H 4.264801 4.950244 4.762314 5.883574 7.228108 28 C 5.274575 6.425915 6.948697 8.215360 9.253955 29 H 4.599768 5.765731 6.454740 7.718957 8.634681 30 H 6.147585 7.224749 7.693631 8.901977 9.924376 31 H 5.776310 7.020892 7.621664 8.933414 9.970271 32 H 6.347455 7.178176 7.036574 8.137220 9.503495 33 H 6.705686 7.772282 7.933882 9.162814 10.443458 34 H 7.042897 7.972866 8.018523 9.148108 10.416698 11 12 13 14 15 11 C 0.000000 12 H 1.091563 0.000000 13 H 1.097592 1.787697 0.000000 14 H 1.097584 1.787826 1.763712 0.000000 15 O 2.392056 2.511953 3.113973 3.115160 0.000000 16 H 2.629308 3.696505 2.640408 2.636054 3.306462 17 H 4.606595 5.535634 4.746819 4.745698 4.055792 18 H 4.311766 4.704457 4.842303 4.858365 2.251147 19 C 6.938451 7.361184 7.404485 7.405048 4.884634 20 H 6.579113 6.852096 7.120758 7.116096 4.340167 21 H 7.665462 8.091930 8.209385 8.023228 5.634284 22 H 7.620324 8.045336 7.973561 8.170388 5.589261 23 H 7.783866 8.498233 8.002677 8.110791 6.313607 24 H 6.546717 7.392860 6.676903 6.774631 5.520948 25 H 6.777272 7.557664 7.239217 6.705186 5.715761 26 H 7.985352 8.648231 8.485966 8.057229 6.492026 27 H 8.366654 9.291013 8.554515 8.298671 7.619535 28 C 10.606371 11.334832 11.028211 10.612559 9.226982 29 H 10.030067 10.686983 10.519151 10.081035 8.494187 30 H 11.231824 11.954971 11.704404 11.152287 9.913623 31 H 11.360475 12.080634 11.735836 11.438323 9.899397 32 H 10.603910 11.549755 10.748438 10.485856 9.900993 33 H 11.678716 12.558004 11.868223 11.665377 10.664788 34 H 11.570625 12.454809 11.853683 11.401606 10.695616 16 17 18 19 20 16 H 0.000000 17 H 2.338098 0.000000 18 H 3.815654 3.097899 0.000000 19 C 5.926920 4.219689 2.658164 0.000000 20 H 5.994985 4.652995 2.307143 1.093549 0.000000 21 H 6.584785 4.780103 3.462213 1.098865 1.775677 22 H 6.549264 4.755367 3.401037 1.099389 1.777428 23 H 5.927774 3.653201 4.210338 2.644485 3.701744 24 H 4.394862 2.074740 3.800435 3.450990 4.295977 25 H 4.854976 2.939484 4.127457 3.766711 4.477731 26 H 6.284142 4.215003 4.517277 3.056674 3.920580 27 H 5.973040 3.873117 6.000129 5.277542 6.235126 28 C 8.644124 6.448008 7.211283 5.350326 6.312624 29 H 8.260178 6.110281 6.448739 4.495256 5.392575 30 H 9.291905 7.191736 7.982247 6.221301 7.120007 31 H 9.387011 7.118008 7.792638 5.699957 6.692275 32 H 8.142790 6.114160 8.216190 7.126141 8.158127 33 H 9.334299 7.128792 8.743231 7.138451 8.210922 34 H 9.253730 7.216539 8.929382 7.575892 8.578774 21 22 23 24 25 21 H 0.000000 22 H 1.758245 0.000000 23 H 2.831018 2.528410 0.000000 24 H 3.848921 3.670132 1.753755 0.000000 25 H 3.578806 4.493525 3.059943 2.504208 0.000000 26 H 2.457700 3.635956 2.524862 3.071885 1.754573 27 H 5.152687 5.562579 3.179762 2.620379 2.514607 28 C 4.603463 5.524839 3.986778 4.861282 3.924704 29 H 3.647485 4.755428 3.625300 4.626349 3.534568 30 H 5.394266 6.486543 5.028104 5.765892 4.479464 31 H 4.981229 5.669837 4.220494 5.340755 4.819237 32 H 6.827466 7.242399 4.819298 4.717787 4.569346 33 H 6.703360 7.080697 4.890942 5.395608 5.330045 34 H 7.029561 7.763688 5.613766 5.828810 5.037846 26 27 28 29 30 26 H 0.000000 27 H 3.096018 0.000000 28 C 2.759377 3.492738 0.000000 29 H 2.045301 3.797507 1.092349 0.000000 30 H 3.464984 4.123107 1.098923 1.769972 0.000000 31 H 3.533078 4.127258 1.098894 1.770480 1.758769 32 H 4.673449 2.284260 3.489342 4.341264 3.805825 33 H 4.818045 3.404399 2.808577 3.815226 3.164851 34 H 4.780162 3.405061 2.807820 3.820221 2.625524 31 32 33 34 31 H 0.000000 32 H 3.797794 0.000000 33 H 2.613651 1.775365 0.000000 34 H 3.146089 1.775021 1.759782 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313509 -1.580168 0.295596 2 6 0 -4.259234 -0.611709 -0.187360 3 6 0 -2.954886 -0.877970 -0.015401 4 6 0 -1.763934 -0.048627 -0.412864 5 6 0 -0.938857 0.417171 0.819486 6 6 0 0.262894 1.254846 0.440663 7 6 0 1.516582 0.769903 0.256378 8 6 0 1.907632 -0.612802 0.416876 9 6 0 3.139067 -1.150854 0.214539 10 6 0 4.360165 -0.439619 -0.220762 11 6 0 5.607255 -1.304318 -0.357776 12 1 0 6.446965 -0.687264 -0.682801 13 1 0 5.853050 -1.782812 0.598956 14 1 0 5.441477 -2.109898 -1.084584 15 8 0 4.407102 0.762165 -0.463661 16 1 0 3.257494 -2.218870 0.387531 17 1 0 1.131906 -1.308626 0.733989 18 1 0 2.306410 1.451539 -0.039965 19 6 0 -0.011868 2.722456 0.236063 20 1 0 0.875965 3.260447 -0.107694 21 1 0 -0.813894 2.879983 -0.498405 22 1 0 -0.356137 3.186709 1.171266 23 1 0 -1.597456 1.004660 1.472345 24 1 0 -0.643616 -0.465129 1.397753 25 1 0 -1.101258 -0.643127 -1.057840 26 1 0 -2.062207 0.823868 -1.002780 27 1 0 -2.700739 -1.811561 0.491248 28 6 0 -4.810452 0.623704 -0.857017 29 1 0 -4.037550 1.319993 -1.190230 30 1 0 -5.416417 0.351770 -1.732510 31 1 0 -5.479832 1.166201 -0.174964 32 1 0 -4.872566 -2.460906 0.772962 33 1 0 -5.988155 -1.102080 1.019893 34 1 0 -5.945383 -1.924304 -0.535405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5144360 0.2058774 0.1879327 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.5546120348 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.50D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000064 0.000005 0.000004 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617252863 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0099 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 0.000000383 0.000002010 0.000000643 2 6 -0.000002143 -0.000002899 -0.000000588 3 6 0.000001443 -0.000000458 0.000000239 4 6 0.000000540 -0.000000331 0.000000315 5 6 0.000000696 -0.000000815 -0.000003036 6 6 -0.000002227 0.000002755 0.000004445 7 6 0.000000783 0.000002816 -0.000001121 8 6 -0.000001604 -0.000000394 0.000000006 9 6 0.000003069 -0.000002515 -0.000003278 10 6 -0.000005855 0.000000710 0.000005385 11 6 0.000002419 0.000001020 0.000000251 12 1 -0.000000032 0.000000596 0.000000323 13 1 -0.000000680 0.000000903 -0.000000192 14 1 -0.000001349 0.000001384 0.000001245 15 8 0.000002389 -0.000000248 -0.000002432 16 1 -0.000000276 0.000001114 0.000001023 17 1 -0.000000644 0.000001977 -0.000000581 18 1 -0.000000269 -0.000001164 -0.000000315 19 6 0.000003123 -0.000005216 -0.000001533 20 1 -0.000000310 -0.000001702 -0.000000206 21 1 0.000000368 -0.000000482 -0.000000645 22 1 -0.000000996 -0.000000714 -0.000000615 23 1 0.000000505 0.000000129 -0.000000963 24 1 0.000001137 -0.000000615 0.000000301 25 1 -0.000000421 0.000000334 0.000001067 26 1 0.000000370 -0.000000492 0.000000320 27 1 0.000000033 0.000001354 0.000000191 28 6 0.000000039 -0.000000306 0.000000286 29 1 -0.000000700 -0.000000595 -0.000000468 30 1 -0.000000827 -0.000000038 0.000000277 31 1 0.000000240 -0.000000397 -0.000000261 32 1 0.000000368 0.000001113 0.000000056 33 1 0.000000617 0.000000490 0.000000291 34 1 -0.000000188 0.000000678 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004867 RMS 0.000000948 Search for a local minimum. Step number 16 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= 8.72D-09 DEPred=-5.84D-09 R=-1.49D+00 Trust test=-1.49D+00 RLast= 2.14D-03 DXMaxT set to 4.24D-01 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00104 0.00147 0.00227 0.00268 0.00517 Eigenvalues --- 0.00630 0.00634 0.00939 0.01234 0.01437 Eigenvalues --- 0.01443 0.01636 0.01926 0.02121 0.02264 Eigenvalues --- 0.02676 0.02713 0.02868 0.03784 0.04005 Eigenvalues --- 0.04119 0.05397 0.05466 0.06813 0.06941 Eigenvalues --- 0.06994 0.07179 0.07190 0.07233 0.07247 Eigenvalues --- 0.07279 0.09289 0.09321 0.12790 0.12879 Eigenvalues --- 0.13574 0.15695 0.15968 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16009 Eigenvalues --- 0.16019 0.16050 0.16132 0.16143 0.16345 Eigenvalues --- 0.16917 0.20510 0.21773 0.22034 0.22341 Eigenvalues --- 0.22990 0.24566 0.24916 0.25001 0.25352 Eigenvalues --- 0.27156 0.28463 0.29016 0.30457 0.30905 Eigenvalues --- 0.31348 0.31679 0.31764 0.33118 0.33705 Eigenvalues --- 0.33740 0.33761 0.33766 0.33795 0.33824 Eigenvalues --- 0.33849 0.33884 0.33896 0.34020 0.34098 Eigenvalues --- 0.34195 0.34294 0.34308 0.34370 0.34514 Eigenvalues --- 0.34676 0.34822 0.35045 0.35218 0.36434 Eigenvalues --- 0.38239 0.43611 0.54886 0.60282 0.62798 Eigenvalues --- 0.91173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.98366912D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19903 -0.19903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015964 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 2.85509 -0.00000 0.00000 -0.00000 -0.00000 2.85508 R2 2.06837 0.00000 -0.00000 -0.00000 -0.00000 2.06837 R3 2.07726 -0.00000 0.00000 -0.00000 -0.00000 2.07726 R4 2.07720 0.00000 -0.00000 0.00000 0.00000 2.07720 R5 2.53659 0.00000 -0.00000 0.00000 0.00000 2.53659 R6 2.85250 0.00000 -0.00000 0.00000 0.00000 2.85250 R7 2.84349 0.00000 -0.00000 0.00000 0.00000 2.84349 R8 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R9 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R10 2.07746 0.00000 -0.00000 0.00000 0.00000 2.07746 R11 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R12 2.85931 0.00000 0.00000 0.00001 0.00001 2.85931 R13 2.07450 -0.00000 -0.00000 -0.00000 -0.00000 2.07450 R14 2.07010 0.00000 0.00000 0.00000 0.00000 2.07011 R15 2.56395 -0.00000 0.00000 -0.00000 0.00000 2.56395 R16 2.84793 -0.00000 -0.00000 -0.00000 -0.00001 2.84793 R17 2.73231 -0.00000 -0.00001 -0.00000 -0.00001 2.73230 R18 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R19 2.56813 0.00000 0.00000 0.00000 0.00000 2.56813 R20 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R21 2.79425 0.00000 -0.00000 0.00000 0.00000 2.79426 R22 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R23 2.87941 0.00000 0.00000 0.00001 0.00001 2.87942 R24 2.31866 -0.00000 -0.00000 -0.00000 -0.00001 2.31866 R25 2.06276 -0.00000 0.00000 -0.00000 -0.00000 2.06276 R26 2.07415 -0.00000 -0.00000 0.00000 -0.00000 2.07415 R27 2.07413 -0.00000 0.00000 -0.00000 0.00000 2.07413 R28 2.06651 0.00000 -0.00000 0.00000 0.00000 2.06651 R29 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 R30 2.07754 0.00000 -0.00000 0.00000 -0.00000 2.07754 R31 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 R33 2.07661 -0.00000 -0.00000 -0.00000 -0.00000 2.07661 A1 1.95422 -0.00000 -0.00000 -0.00000 -0.00000 1.95422 A2 1.93918 -0.00000 0.00000 -0.00000 -0.00000 1.93917 A3 1.93923 0.00000 -0.00000 0.00001 0.00001 1.93923 A4 1.88583 0.00000 0.00000 -0.00000 -0.00000 1.88583 A5 1.88533 -0.00000 -0.00000 -0.00000 -0.00000 1.88533 A6 1.85615 -0.00000 0.00000 -0.00000 -0.00000 1.85615 A7 2.10595 -0.00000 0.00000 -0.00000 -0.00000 2.10595 A8 1.99502 -0.00000 0.00000 -0.00000 -0.00000 1.99502 A9 2.18221 0.00000 -0.00000 0.00001 0.00000 2.18221 A10 2.24712 0.00000 -0.00000 0.00000 0.00000 2.24713 A11 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 A12 1.99269 -0.00000 -0.00000 -0.00000 -0.00000 1.99269 A13 1.95611 -0.00000 0.00000 -0.00000 0.00000 1.95611 A14 1.91136 0.00000 -0.00000 0.00001 0.00001 1.91136 A15 1.94550 0.00000 0.00000 0.00000 0.00000 1.94551 A16 1.88306 0.00000 -0.00000 0.00000 0.00000 1.88306 A17 1.91031 -0.00000 -0.00000 -0.00001 -0.00001 1.91030 A18 1.85366 -0.00000 -0.00000 -0.00000 -0.00000 1.85366 A19 1.97031 -0.00000 -0.00000 -0.00000 -0.00001 1.97030 A20 1.88957 -0.00000 -0.00000 0.00000 -0.00000 1.88957 A21 1.89673 0.00000 0.00000 0.00000 0.00001 1.89674 A22 1.90616 0.00000 0.00000 0.00001 0.00001 1.90617 A23 1.94336 -0.00000 0.00000 -0.00001 -0.00001 1.94335 A24 1.85333 -0.00000 0.00000 0.00000 0.00000 1.85333 A25 2.17733 -0.00000 -0.00000 -0.00002 -0.00002 2.17731 A26 2.01342 0.00000 0.00000 0.00001 0.00001 2.01343 A27 2.09219 0.00000 0.00000 0.00001 0.00001 2.09220 A28 2.18540 -0.00000 -0.00000 -0.00002 -0.00002 2.18538 A29 2.07760 0.00000 -0.00001 0.00001 0.00000 2.07760 A30 2.02017 0.00000 0.00001 0.00001 0.00001 2.02018 A31 2.22329 -0.00000 0.00000 -0.00000 -0.00000 2.22328 A32 2.03824 -0.00000 0.00000 -0.00001 -0.00000 2.03823 A33 2.02166 0.00000 -0.00000 0.00001 0.00000 2.02167 A34 2.21642 -0.00000 0.00000 -0.00000 -0.00000 2.21642 A35 2.05266 0.00000 -0.00000 0.00000 0.00000 2.05266 A36 2.01410 0.00000 0.00000 -0.00000 0.00000 2.01410 A37 2.01462 -0.00000 -0.00000 -0.00001 -0.00001 2.01461 A38 2.16638 0.00000 -0.00000 0.00000 -0.00000 2.16638 A39 2.10218 0.00000 0.00001 0.00001 0.00001 2.10219 A40 1.91303 0.00000 -0.00000 0.00000 0.00000 1.91303 A41 1.93083 -0.00000 0.00001 -0.00000 0.00001 1.93083 A42 1.93098 -0.00000 -0.00001 -0.00000 -0.00001 1.93096 A43 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A44 1.91125 -0.00000 -0.00000 -0.00000 -0.00000 1.91125 A45 1.86613 0.00000 0.00000 0.00000 0.00001 1.86614 A46 1.95384 0.00000 0.00000 0.00000 0.00001 1.95385 A47 1.94272 -0.00000 -0.00000 -0.00001 -0.00002 1.94270 A48 1.93139 0.00000 0.00000 0.00001 0.00002 1.93141 A49 1.88802 0.00000 -0.00000 -0.00000 -0.00001 1.88802 A50 1.89009 -0.00000 0.00000 0.00000 0.00001 1.89009 A51 1.85405 -0.00000 -0.00000 -0.00000 -0.00000 1.85404 A52 1.98083 0.00000 -0.00000 0.00000 0.00000 1.98083 A53 1.93079 0.00000 -0.00000 0.00000 -0.00000 1.93079 A54 1.92957 -0.00000 0.00000 -0.00000 0.00000 1.92958 A55 1.88060 -0.00000 -0.00000 -0.00000 -0.00000 1.88060 A56 1.88142 -0.00000 0.00000 -0.00000 0.00000 1.88142 A57 1.85537 -0.00000 0.00000 -0.00000 -0.00000 1.85537 D1 0.00327 0.00000 -0.00003 0.00003 -0.00001 0.00327 D2 3.14038 -0.00000 -0.00003 -0.00000 -0.00004 3.14034 D3 2.11373 0.00000 -0.00003 0.00002 -0.00001 2.11372 D4 -1.03235 -0.00000 -0.00003 -0.00001 -0.00004 -1.03239 D5 -2.10658 0.00000 -0.00003 0.00002 -0.00001 -2.10659 D6 1.03053 -0.00000 -0.00003 -0.00001 -0.00004 1.03049 D7 -3.13478 -0.00000 0.00001 -0.00003 -0.00002 -3.13479 D8 -0.00897 -0.00000 0.00001 -0.00002 -0.00001 -0.00898 D9 0.01181 0.00000 0.00001 0.00001 0.00002 0.01183 D10 3.13762 0.00000 0.00000 0.00002 0.00002 3.13764 D11 3.12960 0.00000 -0.00011 0.00008 -0.00003 3.12957 D12 -1.03733 0.00000 -0.00011 0.00008 -0.00003 -1.03737 D13 1.01319 0.00000 -0.00011 0.00008 -0.00003 1.01315 D14 -0.01670 -0.00000 -0.00011 0.00005 -0.00006 -0.01676 D15 2.09955 -0.00000 -0.00011 0.00005 -0.00006 2.09948 D16 -2.13312 -0.00000 -0.00011 0.00004 -0.00006 -2.13318 D17 2.03356 -0.00000 0.00004 -0.00005 -0.00002 2.03355 D18 -2.16048 -0.00000 0.00004 -0.00005 -0.00001 -2.16050 D19 -0.11444 0.00000 0.00004 -0.00005 -0.00001 -0.11445 D20 -1.09262 -0.00000 0.00004 -0.00006 -0.00002 -1.09265 D21 0.99652 -0.00000 0.00004 -0.00006 -0.00002 0.99650 D22 3.04257 -0.00000 0.00004 -0.00006 -0.00002 3.04255 D23 -3.14016 -0.00000 0.00003 -0.00000 0.00002 -3.14013 D24 -1.02772 0.00000 0.00002 0.00000 0.00003 -1.02769 D25 0.97811 0.00000 0.00003 0.00001 0.00003 0.97814 D26 1.03741 -0.00000 0.00003 -0.00001 0.00002 1.03743 D27 -3.13334 -0.00000 0.00002 -0.00000 0.00002 -3.13332 D28 -1.12751 0.00000 0.00003 -0.00000 0.00003 -1.12748 D29 -0.97242 -0.00000 0.00003 -0.00000 0.00002 -0.97240 D30 1.14002 0.00000 0.00002 0.00000 0.00003 1.14004 D31 -3.13734 0.00000 0.00003 0.00001 0.00003 -3.13731 D32 -1.64212 -0.00000 0.00009 0.00006 0.00015 -1.64197 D33 1.47552 0.00000 0.00005 0.00011 0.00016 1.47568 D34 2.53809 0.00000 0.00009 0.00006 0.00015 2.53823 D35 -0.62746 0.00000 0.00005 0.00011 0.00016 -0.62730 D36 0.49695 0.00000 0.00008 0.00006 0.00014 0.49709 D37 -2.66859 0.00000 0.00005 0.00011 0.00016 -2.66844 D38 -0.02200 -0.00000 -0.00000 0.00001 0.00000 -0.02200 D39 3.11400 0.00000 -0.00002 0.00005 0.00003 3.11403 D40 -3.13863 -0.00000 0.00003 -0.00005 -0.00001 -3.13865 D41 -0.00263 0.00000 0.00002 -0.00000 0.00001 -0.00262 D42 -3.06703 -0.00000 -0.00005 -0.00009 -0.00014 -3.06717 D43 -0.95153 -0.00000 -0.00005 -0.00010 -0.00015 -0.95169 D44 1.10596 -0.00000 -0.00005 -0.00011 -0.00016 1.10579 D45 0.05187 0.00000 -0.00008 -0.00004 -0.00012 0.05174 D46 2.16737 -0.00000 -0.00009 -0.00005 -0.00014 2.16723 D47 -2.05833 -0.00000 -0.00009 -0.00006 -0.00015 -2.05848 D48 3.11282 0.00000 -0.00002 0.00004 0.00002 3.11284 D49 -0.02655 0.00000 -0.00002 0.00006 0.00004 -0.02652 D50 -0.02334 -0.00000 -0.00001 -0.00000 -0.00001 -0.02335 D51 3.12047 0.00000 -0.00001 0.00002 0.00001 3.12048 D52 -0.00308 -0.00000 0.00002 -0.00002 -0.00000 -0.00308 D53 3.13766 0.00000 -0.00000 0.00003 0.00002 3.13768 D54 3.13631 -0.00000 0.00002 -0.00004 -0.00002 3.13629 D55 -0.00613 0.00000 -0.00000 0.00001 0.00001 -0.00613 D56 3.13631 0.00000 -0.00003 0.00010 0.00007 3.13638 D57 -0.00448 0.00000 -0.00004 0.00009 0.00006 -0.00442 D58 -0.00444 0.00000 -0.00001 0.00005 0.00004 -0.00440 D59 3.13796 0.00000 -0.00002 0.00005 0.00003 3.13799 D60 3.14071 -0.00000 0.00005 0.00002 0.00007 3.14079 D61 -1.03343 0.00000 0.00006 0.00002 0.00008 -1.03334 D62 1.03131 0.00000 0.00006 0.00002 0.00009 1.03139 D63 -0.00165 0.00000 0.00005 0.00003 0.00008 -0.00157 D64 2.10740 0.00000 0.00006 0.00003 0.00009 2.10749 D65 -2.11106 0.00000 0.00007 0.00003 0.00010 -2.11096 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-9.777537D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 -DE/DX = 0.0 ! ! R2 R(1,32) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0992 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R6 R(2,28) 1.5095 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5047 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0922 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5545 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0993 -DE/DX = 0.0 ! ! R11 R(4,26) 1.0946 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5131 -DE/DX = 0.0 ! ! R13 R(5,23) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,24) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3568 -DE/DX = 0.0 ! ! R16 R(6,19) 1.5071 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4459 -DE/DX = 0.0 ! ! R18 R(7,18) 1.0846 -DE/DX = 0.0 ! ! R19 R(8,9) 1.359 -DE/DX = 0.0 ! ! R20 R(8,17) 1.0893 -DE/DX = 0.0 ! ! R21 R(9,10) 1.4787 -DE/DX = 0.0 ! ! R22 R(9,16) 1.0884 -DE/DX = 0.0 ! ! R23 R(10,11) 1.5237 -DE/DX = 0.0 ! ! R24 R(10,15) 1.227 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0916 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0976 -DE/DX = 0.0 ! ! R27 R(11,14) 1.0976 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0935 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0989 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0994 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0923 -DE/DX = 0.0 ! ! R32 R(28,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(28,31) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,32) 111.9684 -DE/DX = 0.0 ! ! A2 A(2,1,33) 111.1068 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.1094 -DE/DX = 0.0 ! ! A4 A(32,1,33) 108.0501 -DE/DX = 0.0 ! ! A5 A(32,1,34) 108.0217 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.3494 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6619 -DE/DX = 0.0 ! ! A8 A(1,2,28) 114.3064 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.0312 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7507 -DE/DX = 0.0 ! ! A11 A(2,3,27) 117.0712 -DE/DX = 0.0 ! ! A12 A(4,3,27) 114.1727 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.0766 -DE/DX = 0.0 ! ! A14 A(3,4,25) 109.5126 -DE/DX = 0.0 ! ! A15 A(3,4,26) 111.4691 -DE/DX = 0.0 ! ! A16 A(5,4,25) 107.8912 -DE/DX = 0.0 ! ! A17 A(5,4,26) 109.4527 -DE/DX = 0.0 ! ! A18 A(25,4,26) 106.2071 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8905 -DE/DX = 0.0 ! ! A20 A(4,5,23) 108.2643 -DE/DX = 0.0 ! ! A21 A(4,5,24) 108.6749 -DE/DX = 0.0 ! ! A22 A(6,5,23) 109.2149 -DE/DX = 0.0 ! ! A23 A(6,5,24) 111.3461 -DE/DX = 0.0 ! ! A24 A(23,5,24) 106.1878 -DE/DX = 0.0 ! ! A25 A(5,6,7) 124.7517 -DE/DX = 0.0 ! ! A26 A(5,6,19) 115.3607 -DE/DX = 0.0 ! ! A27 A(7,6,19) 119.8735 -DE/DX = 0.0 ! ! A28 A(6,7,8) 125.2143 -DE/DX = 0.0 ! ! A29 A(6,7,18) 119.0378 -DE/DX = 0.0 ! ! A30 A(8,7,18) 115.7472 -DE/DX = 0.0 ! ! A31 A(7,8,9) 127.3849 -DE/DX = 0.0 ! ! A32 A(7,8,17) 116.7824 -DE/DX = 0.0 ! ! A33 A(9,8,17) 115.8327 -DE/DX = 0.0 ! ! A34 A(8,9,10) 126.9914 -DE/DX = 0.0 ! ! A35 A(8,9,16) 117.609 -DE/DX = 0.0 ! ! A36 A(10,9,16) 115.3996 -DE/DX = 0.0 ! ! A37 A(9,10,11) 115.4294 -DE/DX = 0.0 ! ! A38 A(9,10,15) 124.1244 -DE/DX = 0.0 ! ! A39 A(11,10,15) 120.4462 -DE/DX = 0.0 ! ! A40 A(10,11,12) 109.6083 -DE/DX = 0.0 ! ! A41 A(10,11,13) 110.6282 -DE/DX = 0.0 ! ! A42 A(10,11,14) 110.6368 -DE/DX = 0.0 ! ! A43 A(12,11,13) 109.4945 -DE/DX = 0.0 ! ! A44 A(12,11,14) 109.5067 -DE/DX = 0.0 ! ! A45 A(13,11,14) 106.9215 -DE/DX = 0.0 ! ! A46 A(6,19,20) 111.9468 -DE/DX = 0.0 ! ! A47 A(6,19,21) 111.3097 -DE/DX = 0.0 ! ! A48 A(6,19,22) 110.6608 -DE/DX = 0.0 ! ! A49 A(20,19,21) 108.1757 -DE/DX = 0.0 ! ! A50 A(20,19,22) 108.2939 -DE/DX = 0.0 ! ! A51 A(21,19,22) 106.2291 -DE/DX = 0.0 ! ! A52 A(2,28,29) 113.4931 -DE/DX = 0.0 ! ! A53 A(2,28,30) 110.6263 -DE/DX = 0.0 ! ! A54 A(2,28,31) 110.5565 -DE/DX = 0.0 ! ! A55 A(29,28,30) 107.7505 -DE/DX = 0.0 ! ! A56 A(29,28,31) 107.7976 -DE/DX = 0.0 ! ! A57 A(30,28,31) 106.305 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 0.1876 -DE/DX = 0.0 ! ! D2 D(32,1,2,28) 179.9305 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 121.1078 -DE/DX = 0.0 ! ! D4 D(33,1,2,28) -59.1494 -DE/DX = 0.0 ! ! D5 D(34,1,2,3) -120.698 -DE/DX = 0.0 ! ! D6 D(34,1,2,28) 59.0449 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.6095 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) -0.514 -DE/DX = 0.0 ! ! D9 D(28,2,3,4) 0.6766 -DE/DX = 0.0 ! ! D10 D(28,2,3,27) 179.7721 -DE/DX = 0.0 ! ! D11 D(1,2,28,29) 179.3131 -DE/DX = 0.0 ! ! D12 D(1,2,28,30) -59.4348 -DE/DX = 0.0 ! ! D13 D(1,2,28,31) 58.0512 -DE/DX = 0.0 ! ! D14 D(3,2,28,29) -0.957 -DE/DX = 0.0 ! ! D15 D(3,2,28,30) 120.2951 -DE/DX = 0.0 ! ! D16 D(3,2,28,31) -122.2189 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 116.5146 -DE/DX = 0.0 ! ! D18 D(2,3,4,25) -123.7866 -DE/DX = 0.0 ! ! D19 D(2,3,4,26) -6.5567 -DE/DX = 0.0 ! ! D20 D(27,3,4,5) -62.6026 -DE/DX = 0.0 ! ! D21 D(27,3,4,25) 57.0962 -DE/DX = 0.0 ! ! D22 D(27,3,4,26) 174.3261 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -179.9177 -DE/DX = 0.0 ! ! D24 D(3,4,5,23) -58.884 -DE/DX = 0.0 ! ! D25 D(3,4,5,24) 56.0415 -DE/DX = 0.0 ! ! D26 D(25,4,5,6) 59.4393 -DE/DX = 0.0 ! ! D27 D(25,4,5,23) -179.527 -DE/DX = 0.0 ! ! D28 D(25,4,5,24) -64.6015 -DE/DX = 0.0 ! ! D29 D(26,4,5,6) -55.7156 -DE/DX = 0.0 ! ! D30 D(26,4,5,23) 65.3181 -DE/DX = 0.0 ! ! D31 D(26,4,5,24) -179.7564 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -94.0866 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) 84.5411 -DE/DX = 0.0 ! ! D34 D(23,5,6,7) 145.4216 -DE/DX = 0.0 ! ! D35 D(23,5,6,19) -35.9507 -DE/DX = 0.0 ! ! D36 D(24,5,6,7) 28.4731 -DE/DX = 0.0 ! ! D37 D(24,5,6,19) -152.8992 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) -1.2604 -DE/DX = 0.0 ! ! D39 D(5,6,7,18) 178.4191 -DE/DX = 0.0 ! ! D40 D(19,6,7,8) -179.8303 -DE/DX = 0.0 ! ! D41 D(19,6,7,18) -0.1508 -DE/DX = 0.0 ! ! D42 D(5,6,19,20) -175.728 -DE/DX = 0.0 ! ! D43 D(5,6,19,21) -54.5187 -DE/DX = 0.0 ! ! D44 D(5,6,19,22) 63.3666 -DE/DX = 0.0 ! ! D45 D(7,6,19,20) 2.9717 -DE/DX = 0.0 ! ! D46 D(7,6,19,21) 124.181 -DE/DX = 0.0 ! ! D47 D(7,6,19,22) -117.9337 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) 178.3516 -DE/DX = 0.0 ! ! D49 D(6,7,8,17) -1.5215 -DE/DX = 0.0 ! ! D50 D(18,7,8,9) -1.3373 -DE/DX = 0.0 ! ! D51 D(18,7,8,17) 178.7896 -DE/DX = 0.0 ! ! D52 D(7,8,9,10) -0.1765 -DE/DX = 0.0 ! ! D53 D(7,8,9,16) 179.7745 -DE/DX = 0.0 ! ! D54 D(17,8,9,10) 179.6976 -DE/DX = 0.0 ! ! D55 D(17,8,9,16) -0.3514 -DE/DX = 0.0 ! ! D56 D(8,9,10,11) 179.6976 -DE/DX = 0.0 ! ! D57 D(8,9,10,15) -0.2565 -DE/DX = 0.0 ! ! D58 D(16,9,10,11) -0.2543 -DE/DX = 0.0 ! ! D59 D(16,9,10,15) 179.7916 -DE/DX = 0.0 ! ! D60 D(9,10,11,12) 179.9496 -DE/DX = 0.0 ! ! D61 D(9,10,11,13) -59.211 -DE/DX = 0.0 ! ! D62 D(9,10,11,14) 59.0894 -DE/DX = 0.0 ! ! D63 D(15,10,11,12) -0.0945 -DE/DX = 0.0 ! ! D64 D(15,10,11,13) 120.7449 -DE/DX = 0.0 ! ! D65 D(15,10,11,14) -120.9547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091721 -0.010240 -0.006325 2 6 0 0.061803 0.057928 1.502686 3 6 0 1.151693 -0.249158 2.223537 4 6 0 1.322192 -0.251559 3.718554 5 6 0 1.625166 -1.673105 4.269751 6 6 0 1.798167 -1.697048 5.772718 7 6 0 2.989192 -1.602875 6.415722 8 6 0 4.278386 -1.491253 5.770683 9 6 0 5.492013 -1.363709 6.368774 10 6 0 5.766833 -1.306639 7.820545 11 6 0 7.235001 -1.166936 8.203527 12 1 0 7.328417 -1.133330 9.290566 13 1 0 7.818749 -2.009756 7.811610 14 1 0 7.662503 -0.253459 7.770522 15 8 0 4.900908 -1.365363 8.687847 16 1 0 6.366944 -1.295609 5.724983 17 1 0 4.285450 -1.508708 4.681588 18 1 0 3.003519 -1.604197 7.500189 19 6 0 0.522376 -1.804758 6.567696 20 1 0 0.704997 -1.742063 7.644065 21 1 0 -0.187092 -1.011635 6.293627 22 1 0 0.014365 -2.757085 6.358761 23 1 0 0.794414 -2.334419 3.991117 24 1 0 2.511921 -2.065325 3.760002 25 1 0 2.161391 0.403212 3.993477 26 1 0 0.439759 0.154626 4.223075 27 1 0 2.043230 -0.554114 1.671234 28 6 0 -1.263353 0.494525 2.078770 29 1 0 -1.273792 0.527752 3.170564 30 1 0 -1.535226 1.493595 1.710565 31 1 0 -2.066392 -0.182442 1.755641 32 1 0 1.068903 -0.329003 -0.382509 33 1 0 -0.664733 -0.711649 -0.385962 34 1 0 -0.141669 0.967322 -0.451474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510846 0.000000 3 C 2.480505 1.342307 0.000000 4 C 3.930270 2.567964 1.504710 0.000000 5 C 4.837500 3.619010 2.537478 1.554479 0.000000 6 C 6.257365 4.932350 3.887287 2.556478 1.513080 7 C 7.223193 5.955318 4.773194 3.446689 2.543756 8 C 7.286658 6.196397 4.888891 3.806199 3.053759 9 C 8.463860 7.428799 6.104392 5.064381 4.410684 10 C 9.754355 8.621181 7.331050 6.139573 5.467709 11 C 10.943768 9.892237 8.579583 7.477580 6.870302 12 H 11.834834 10.717923 9.427438 8.240120 7.617547 13 H 11.172517 10.210194 8.875579 7.877158 7.142728 14 H 10.856115 9.856641 8.553345 7.524493 7.121814 15 O 10.027625 8.778909 7.555782 6.224278 5.508608 16 H 8.595260 7.708091 6.368205 5.528591 4.974401 17 H 6.466011 5.513526 4.177190 3.359874 2.696988 18 H 8.207741 6.883778 5.753994 4.353992 3.512881 19 C 6.828142 5.416277 4.657001 3.342117 2.552260 20 H 7.867896 6.431967 5.640073 4.244074 3.498208 21 H 6.385133 4.915184 4.351936 3.080041 2.796050 22 H 6.932926 5.613200 4.968228 3.867656 2.851956 23 H 4.677086 3.528787 2.756864 2.165905 1.097780 24 H 4.926050 3.950540 2.740331 2.169544 1.095452 25 H 4.522487 3.275902 2.139571 1.099346 2.162165 26 H 4.246898 2.748221 2.160566 1.094630 2.178984 27 H 2.630283 2.080639 1.092189 2.191565 2.859932 28 C 2.537447 1.509479 2.531100 3.151281 4.224045 29 H 3.499527 2.187776 2.717246 2.765276 3.802097 30 H 2.802889 2.157511 3.243433 3.904154 5.154173 31 H 2.791350 2.156613 3.252606 3.916671 4.708549 32 H 1.094535 2.172078 2.608582 4.109607 4.874378 33 H 1.099237 2.164970 3.212909 4.583297 5.276713 34 H 1.099207 2.164980 3.210653 4.584506 5.690653 6 7 8 9 10 6 C 0.000000 7 C 1.356785 0.000000 8 C 2.488742 1.445875 0.000000 9 C 3.756447 2.514660 1.358997 0.000000 10 C 4.482893 3.126751 2.539979 1.478655 0.000000 11 C 5.979048 4.627438 3.842589 2.538315 1.523716 12 H 6.578503 5.226286 4.671229 3.458659 2.151637 13 H 6.364139 5.043676 4.119272 2.812979 2.169058 14 H 6.361258 5.049380 4.121133 2.812219 2.169160 15 O 4.270245 2.978862 2.985503 2.393221 1.226983 16 H 4.586628 3.461321 2.098200 1.088397 2.179825 17 H 2.722611 2.167112 1.089258 2.079283 3.476835 18 H 2.108471 1.084562 2.151565 2.744183 2.797691 19 C 1.507062 2.479725 3.852418 4.993134 5.414987 20 H 2.167715 2.597257 4.042471 4.968404 5.083593 21 H 2.163884 3.233149 4.521503 5.690504 6.153676 22 H 2.156172 3.191402 4.486651 5.652100 6.109951 23 H 2.141929 3.351256 4.001979 5.353781 6.359701 24 H 2.167048 2.737608 2.737297 4.022301 5.259094 25 H 2.776459 3.252217 3.350989 4.456130 5.528947 26 H 2.770444 3.794222 4.454106 5.695142 6.592026 27 H 4.264801 4.950244 4.762314 5.883574 7.228108 28 C 5.274575 6.425915 6.948697 8.215360 9.253955 29 H 4.599768 5.765731 6.454740 7.718957 8.634681 30 H 6.147585 7.224749 7.693631 8.901977 9.924376 31 H 5.776310 7.020892 7.621664 8.933414 9.970271 32 H 6.347455 7.178176 7.036574 8.137220 9.503495 33 H 6.705686 7.772282 7.933882 9.162814 10.443458 34 H 7.042897 7.972866 8.018523 9.148108 10.416698 11 12 13 14 15 11 C 0.000000 12 H 1.091563 0.000000 13 H 1.097592 1.787697 0.000000 14 H 1.097584 1.787826 1.763712 0.000000 15 O 2.392056 2.511953 3.113973 3.115160 0.000000 16 H 2.629308 3.696505 2.640408 2.636054 3.306462 17 H 4.606595 5.535634 4.746819 4.745698 4.055792 18 H 4.311766 4.704457 4.842303 4.858365 2.251147 19 C 6.938451 7.361184 7.404485 7.405048 4.884634 20 H 6.579113 6.852096 7.120758 7.116096 4.340167 21 H 7.665462 8.091930 8.209385 8.023228 5.634284 22 H 7.620324 8.045336 7.973561 8.170388 5.589261 23 H 7.783866 8.498233 8.002677 8.110791 6.313607 24 H 6.546717 7.392860 6.676903 6.774631 5.520948 25 H 6.777272 7.557664 7.239217 6.705186 5.715761 26 H 7.985352 8.648231 8.485966 8.057229 6.492026 27 H 8.366654 9.291013 8.554515 8.298671 7.619535 28 C 10.606371 11.334832 11.028211 10.612559 9.226982 29 H 10.030067 10.686983 10.519151 10.081035 8.494187 30 H 11.231824 11.954971 11.704404 11.152287 9.913623 31 H 11.360475 12.080634 11.735836 11.438323 9.899397 32 H 10.603910 11.549755 10.748438 10.485856 9.900993 33 H 11.678716 12.558004 11.868223 11.665377 10.664788 34 H 11.570625 12.454809 11.853683 11.401606 10.695616 16 17 18 19 20 16 H 0.000000 17 H 2.338098 0.000000 18 H 3.815654 3.097899 0.000000 19 C 5.926920 4.219689 2.658164 0.000000 20 H 5.994985 4.652995 2.307143 1.093549 0.000000 21 H 6.584785 4.780103 3.462213 1.098865 1.775677 22 H 6.549264 4.755367 3.401037 1.099389 1.777428 23 H 5.927774 3.653201 4.210338 2.644485 3.701744 24 H 4.394862 2.074740 3.800435 3.450990 4.295977 25 H 4.854976 2.939484 4.127457 3.766711 4.477731 26 H 6.284142 4.215003 4.517277 3.056674 3.920580 27 H 5.973040 3.873117 6.000129 5.277542 6.235126 28 C 8.644124 6.448008 7.211283 5.350326 6.312624 29 H 8.260178 6.110281 6.448739 4.495256 5.392575 30 H 9.291905 7.191736 7.982247 6.221301 7.120007 31 H 9.387011 7.118008 7.792638 5.699957 6.692275 32 H 8.142790 6.114160 8.216190 7.126141 8.158127 33 H 9.334299 7.128792 8.743231 7.138451 8.210922 34 H 9.253730 7.216539 8.929382 7.575892 8.578774 21 22 23 24 25 21 H 0.000000 22 H 1.758245 0.000000 23 H 2.831018 2.528410 0.000000 24 H 3.848921 3.670132 1.753755 0.000000 25 H 3.578806 4.493525 3.059943 2.504208 0.000000 26 H 2.457700 3.635956 2.524862 3.071885 1.754573 27 H 5.152687 5.562579 3.179762 2.620379 2.514607 28 C 4.603463 5.524839 3.986778 4.861282 3.924704 29 H 3.647485 4.755428 3.625300 4.626349 3.534568 30 H 5.394266 6.486543 5.028104 5.765892 4.479464 31 H 4.981229 5.669837 4.220494 5.340755 4.819237 32 H 6.827466 7.242399 4.819298 4.717787 4.569346 33 H 6.703360 7.080697 4.890942 5.395608 5.330045 34 H 7.029561 7.763688 5.613766 5.828810 5.037846 26 27 28 29 30 26 H 0.000000 27 H 3.096018 0.000000 28 C 2.759377 3.492738 0.000000 29 H 2.045301 3.797507 1.092349 0.000000 30 H 3.464984 4.123107 1.098923 1.769972 0.000000 31 H 3.533078 4.127258 1.098894 1.770480 1.758769 32 H 4.673449 2.284260 3.489342 4.341264 3.805825 33 H 4.818045 3.404399 2.808577 3.815226 3.164851 34 H 4.780162 3.405061 2.807820 3.820221 2.625524 31 32 33 34 31 H 0.000000 32 H 3.797794 0.000000 33 H 2.613651 1.775365 0.000000 34 H 3.146089 1.775021 1.759782 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313509 -1.580168 0.295596 2 6 0 -4.259234 -0.611709 -0.187360 3 6 0 -2.954886 -0.877970 -0.015401 4 6 0 -1.763934 -0.048627 -0.412864 5 6 0 -0.938857 0.417171 0.819486 6 6 0 0.262894 1.254846 0.440663 7 6 0 1.516582 0.769903 0.256378 8 6 0 1.907632 -0.612802 0.416876 9 6 0 3.139067 -1.150854 0.214539 10 6 0 4.360165 -0.439619 -0.220762 11 6 0 5.607255 -1.304318 -0.357776 12 1 0 6.446965 -0.687264 -0.682801 13 1 0 5.853050 -1.782812 0.598956 14 1 0 5.441477 -2.109898 -1.084584 15 8 0 4.407102 0.762165 -0.463661 16 1 0 3.257494 -2.218870 0.387531 17 1 0 1.131906 -1.308626 0.733989 18 1 0 2.306410 1.451539 -0.039965 19 6 0 -0.011868 2.722456 0.236063 20 1 0 0.875965 3.260447 -0.107694 21 1 0 -0.813894 2.879983 -0.498405 22 1 0 -0.356137 3.186709 1.171266 23 1 0 -1.597456 1.004660 1.472345 24 1 0 -0.643616 -0.465129 1.397753 25 1 0 -1.101258 -0.643127 -1.057840 26 1 0 -2.062207 0.823868 -1.002780 27 1 0 -2.700739 -1.811561 0.491248 28 6 0 -4.810452 0.623704 -0.857017 29 1 0 -4.037550 1.319993 -1.190230 30 1 0 -5.416417 0.351770 -1.732510 31 1 0 -5.479832 1.166201 -0.174964 32 1 0 -4.872566 -2.460906 0.772962 33 1 0 -5.988155 -1.102080 1.019893 34 1 0 -5.945383 -1.924304 -0.535405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5144360 0.2058774 0.1879327 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12053 -10.26291 -10.20619 -10.20530 -10.19307 Alpha occ. eigenvalues -- -10.19170 -10.19063 -10.18539 -10.18437 -10.18209 Alpha occ. eigenvalues -- -10.18013 -10.17936 -10.17831 -10.17783 -1.01783 Alpha occ. eigenvalues -- -0.83175 -0.81064 -0.78420 -0.75203 -0.73414 Alpha occ. eigenvalues -- -0.69234 -0.68714 -0.67741 -0.61767 -0.60303 Alpha occ. eigenvalues -- -0.53582 -0.51914 -0.50538 -0.48253 -0.46460 Alpha occ. eigenvalues -- -0.45426 -0.43933 -0.43553 -0.43145 -0.42967 Alpha occ. eigenvalues -- -0.41819 -0.41336 -0.39944 -0.38696 -0.38535 Alpha occ. eigenvalues -- -0.37679 -0.37465 -0.37219 -0.36751 -0.36378 Alpha occ. eigenvalues -- -0.35264 -0.34090 -0.33994 -0.32135 -0.30395 Alpha occ. eigenvalues -- -0.23638 -0.23158 -0.21988 Alpha virt. eigenvalues -- -0.06116 0.02537 0.03590 0.08000 0.09399 Alpha virt. eigenvalues -- 0.10149 0.10222 0.11526 0.12643 0.13351 Alpha virt. eigenvalues -- 0.14257 0.15242 0.15636 0.16408 0.16551 Alpha virt. eigenvalues -- 0.16764 0.17318 0.18165 0.18440 0.19227 Alpha virt. eigenvalues -- 0.20269 0.21758 0.22231 0.22583 0.23523 Alpha virt. eigenvalues -- 0.24331 0.24583 0.25522 0.26328 0.27636 Alpha virt. eigenvalues -- 0.31308 0.33847 0.36533 0.38154 0.41841 Alpha virt. eigenvalues -- 0.44597 0.45691 0.48474 0.49895 0.51475 Alpha virt. eigenvalues -- 0.51968 0.53144 0.53633 0.55081 0.55596 Alpha virt. eigenvalues -- 0.56142 0.56826 0.57616 0.58924 0.59325 Alpha virt. eigenvalues -- 0.61078 0.61164 0.63233 0.63992 0.64716 Alpha virt. eigenvalues -- 0.66210 0.67533 0.68446 0.69225 0.70213 Alpha virt. eigenvalues -- 0.72168 0.72959 0.73124 0.73871 0.74428 Alpha virt. eigenvalues -- 0.74849 0.77753 0.78075 0.80376 0.81815 Alpha virt. eigenvalues -- 0.82588 0.82936 0.84162 0.86048 0.86720 Alpha virt. eigenvalues -- 0.87009 0.88629 0.89122 0.89556 0.90254 Alpha virt. eigenvalues -- 0.90621 0.91518 0.91871 0.92806 0.94208 Alpha virt. eigenvalues -- 0.94772 0.95242 0.95892 0.96627 0.98258 Alpha virt. eigenvalues -- 0.98525 0.99353 1.02163 1.03259 1.03478 Alpha virt. eigenvalues -- 1.03917 1.09656 1.11363 1.12624 1.17793 Alpha virt. eigenvalues -- 1.20895 1.21757 1.23024 1.29399 1.31566 Alpha virt. eigenvalues -- 1.33187 1.34148 1.37929 1.39310 1.40314 Alpha virt. eigenvalues -- 1.41484 1.42156 1.44040 1.45972 1.46383 Alpha virt. eigenvalues -- 1.50538 1.52377 1.53606 1.56594 1.63849 Alpha virt. eigenvalues -- 1.68427 1.71624 1.73334 1.76836 1.80484 Alpha virt. eigenvalues -- 1.80830 1.82789 1.83588 1.84770 1.85418 Alpha virt. eigenvalues -- 1.85491 1.88183 1.89127 1.90730 1.92089 Alpha virt. eigenvalues -- 1.93633 1.94470 1.95214 1.97422 1.98437 Alpha virt. eigenvalues -- 2.00128 2.01065 2.04803 2.06563 2.07115 Alpha virt. eigenvalues -- 2.10255 2.12273 2.13735 2.14261 2.15237 Alpha virt. eigenvalues -- 2.20656 2.22203 2.22966 2.26214 2.27136 Alpha virt. eigenvalues -- 2.28876 2.29644 2.33943 2.36756 2.38274 Alpha virt. eigenvalues -- 2.38762 2.39631 2.41977 2.43920 2.47561 Alpha virt. eigenvalues -- 2.48380 2.48757 2.51145 2.52574 2.58647 Alpha virt. eigenvalues -- 2.60994 2.62947 2.66657 2.68840 2.75193 Alpha virt. eigenvalues -- 2.79692 2.86975 2.89833 2.92109 2.98329 Alpha virt. eigenvalues -- 3.04924 3.12961 3.23938 3.98814 4.09126 Alpha virt. eigenvalues -- 4.10616 4.15057 4.21577 4.22981 4.24531 Alpha virt. eigenvalues -- 4.28357 4.31036 4.36030 4.48598 4.51721 Alpha virt. eigenvalues -- 4.56830 4.62420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177431 0.363738 -0.025380 0.006997 -0.000087 0.000002 2 C 0.363738 4.588171 0.721652 -0.022683 -0.001767 -0.000022 3 C -0.025380 0.721652 4.933456 0.353594 -0.043820 0.004215 4 C 0.006997 -0.022683 0.353594 5.092099 0.347631 -0.036595 5 C -0.000087 -0.001767 -0.043820 0.347631 5.162296 0.363107 6 C 0.000002 -0.000022 0.004215 -0.036595 0.363107 4.758671 7 C -0.000000 -0.000002 0.000058 -0.003246 -0.047774 0.593327 8 C 0.000000 -0.000000 -0.000031 -0.000455 -0.013723 -0.028080 9 C 0.000000 0.000000 -0.000001 -0.000012 0.000625 0.003394 10 C -0.000000 0.000000 -0.000000 0.000000 -0.000011 0.000447 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000008 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 O 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.001206 16 H 0.000000 0.000000 0.000000 -0.000000 -0.000003 -0.000076 17 H -0.000000 0.000001 0.000051 -0.000329 0.003717 -0.011287 18 H 0.000000 0.000000 0.000003 -0.000067 0.005570 -0.036599 19 C 0.000000 0.000004 0.000012 -0.002824 -0.076504 0.364397 20 H 0.000000 -0.000000 0.000001 -0.000016 0.004702 -0.030924 21 H -0.000000 0.000007 -0.000127 0.001286 0.000467 -0.034355 22 H 0.000000 -0.000001 0.000006 -0.000078 -0.003020 -0.028363 23 H -0.000055 0.001093 0.001583 -0.040906 0.361809 -0.034117 24 H -0.000001 0.000168 -0.002472 -0.038952 0.357000 -0.024689 25 H -0.000187 -0.000107 -0.030725 0.366289 -0.045085 -0.002575 26 H 0.000045 -0.006207 -0.036244 0.364882 -0.038564 -0.002389 27 H -0.017617 -0.031827 0.348298 -0.064922 -0.002141 0.000004 28 C -0.088814 0.379836 -0.048634 -0.021131 0.000361 -0.000004 29 H 0.005223 -0.024044 -0.006700 0.002493 -0.000135 -0.000004 30 H -0.002228 -0.032273 0.000336 0.000300 -0.000023 0.000001 31 H -0.001994 -0.031524 -0.000414 0.000685 0.000047 -0.000002 32 H 0.363216 -0.028939 -0.005137 0.000000 -0.000004 0.000000 33 H 0.363251 -0.032454 -0.001443 -0.000121 0.000016 -0.000000 34 H 0.362872 -0.032291 -0.001413 -0.000214 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 C -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 C 0.000058 -0.000031 -0.000001 -0.000000 0.000000 -0.000000 4 C -0.003246 -0.000455 -0.000012 0.000000 0.000000 -0.000000 5 C -0.047774 -0.013723 0.000625 -0.000011 0.000000 0.000000 6 C 0.593327 -0.028080 0.003394 0.000447 0.000008 -0.000000 7 C 4.996939 0.446584 -0.035553 -0.007934 0.000288 -0.000005 8 C 0.446584 4.869629 0.578411 -0.029348 0.006263 -0.000135 9 C -0.035553 0.578411 5.218205 0.344861 -0.126845 0.005639 10 C -0.007934 -0.029348 0.344861 4.451628 0.324720 -0.020005 11 C 0.000288 0.006263 -0.126845 0.324720 5.362306 0.349393 12 H -0.000005 -0.000135 0.005639 -0.020005 0.349393 0.528079 13 H -0.000007 -0.000096 0.003806 -0.021737 0.350577 -0.021904 14 H -0.000008 -0.000078 0.003812 -0.021748 0.350449 -0.021939 15 O -0.005761 -0.012665 -0.077108 0.564737 -0.081830 0.006468 16 H 0.005417 -0.039095 0.340638 -0.039233 0.001286 -0.000049 17 H -0.056347 0.353753 -0.038127 0.004217 -0.000240 0.000003 18 H 0.344378 -0.041781 -0.014337 0.002607 0.000586 -0.000004 19 C -0.029901 0.006277 -0.000240 0.000005 -0.000000 0.000000 20 H -0.002744 0.000076 0.000005 0.000001 -0.000000 0.000000 21 H -0.000828 -0.000154 0.000006 -0.000000 -0.000000 -0.000000 22 H -0.000609 -0.000161 0.000005 -0.000000 -0.000000 -0.000000 23 H 0.003801 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0.000012 0.000001 -0.000127 0.000006 0.001583 -0.002472 4 C -0.002824 -0.000016 0.001286 -0.000078 -0.040906 -0.038952 5 C -0.076504 0.004702 0.000467 -0.003020 0.361809 0.357000 6 C 0.364397 -0.030924 -0.034355 -0.028363 -0.034117 -0.024689 7 C -0.029901 -0.002744 -0.000828 -0.000609 0.003801 -0.009928 8 C 0.006277 0.000076 -0.000154 -0.000161 0.000137 0.002206 9 C -0.000240 0.000005 0.000006 0.000005 -0.000004 0.000101 10 C 0.000005 0.000001 -0.000000 -0.000000 0.000000 -0.000003 11 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 15 O -0.000012 -0.000036 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000002 0.000000 -0.000000 -0.000000 -0.000000 0.000007 17 H 0.000111 0.000008 -0.000004 0.000004 -0.000074 0.005494 18 H -0.011685 0.006779 0.000123 0.000221 -0.000129 -0.000094 19 C 5.179703 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0.000526 -0.000003 0.000042 0.000000 -0.000000 0.000000 18 H -0.000028 -0.000007 -0.000000 -0.000000 0.000000 0.000000 19 C -0.000116 0.002047 -0.000001 -0.000007 -0.000009 0.000000 20 H -0.000001 -0.000129 0.000000 0.000000 0.000000 0.000000 21 H -0.000029 0.003054 0.000000 -0.000013 0.000107 -0.000000 22 H 0.000014 0.000032 0.000001 -0.000000 0.000000 0.000000 23 H 0.006085 -0.004745 -0.000126 0.000216 -0.000000 0.000005 24 H -0.005536 0.005543 0.004410 0.000001 0.000003 0.000000 25 H 0.593750 -0.034952 -0.002208 0.000456 -0.000172 0.000046 26 H -0.034952 0.588188 0.005327 0.002698 0.008003 -0.000203 27 H -0.002208 0.005327 0.633707 0.007922 -0.000039 -0.000175 28 C 0.000456 0.002698 0.007922 5.188276 0.360086 0.364820 29 H -0.000172 0.008003 -0.000039 0.360086 0.558935 -0.028118 30 H 0.000046 -0.000203 -0.000175 0.364820 -0.028118 0.576006 31 H -0.000023 -0.000188 -0.000187 0.363914 -0.028229 -0.037088 32 H -0.000010 0.000014 0.008970 0.005198 -0.000186 -0.000042 33 H -0.000004 0.000001 0.000256 -0.001093 -0.000051 -0.000867 34 H 0.000020 -0.000001 0.000288 -0.000817 -0.000035 0.004746 31 32 33 34 1 C -0.001994 0.363216 0.363251 0.362872 2 C -0.031524 -0.028939 -0.032454 -0.032291 3 C -0.000414 -0.005137 -0.001443 -0.001413 4 C 0.000685 0.000000 -0.000121 -0.000214 5 C 0.000047 -0.000004 0.000016 -0.000004 6 C -0.000002 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 20 H -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 H -0.000047 -0.000001 -0.000007 0.000002 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000020 26 H -0.000188 0.000014 0.000001 -0.000001 27 H -0.000187 0.008970 0.000256 0.000288 28 C 0.363914 0.005198 -0.001093 -0.000817 29 H -0.028229 -0.000186 -0.000051 -0.000035 30 H -0.037088 -0.000042 -0.000867 0.004746 31 H 0.578178 -0.000028 0.004767 -0.000877 32 H -0.000028 0.560385 -0.027490 -0.027583 33 H 0.004767 -0.027490 0.583891 -0.038758 34 H -0.000877 -0.027583 -0.038758 0.583193 Mulliken charges: 1 1 C -0.506413 2 C 0.189473 3 C -0.160725 4 C -0.303705 5 C -0.334681 6 C 0.181305 7 C -0.193122 8 C -0.098619 9 C -0.207219 10 C 0.446795 11 C -0.536961 12 H 0.174460 13 H 0.165161 14 H 0.164910 15 O -0.472640 16 H 0.120875 17 H 0.130147 18 H 0.175704 19 C -0.519239 20 H 0.168718 21 H 0.158033 22 H 0.160077 23 H 0.146598 24 H 0.146687 25 H 0.150527 26 H 0.143845 27 H 0.110024 28 C -0.513271 29 H 0.152872 30 H 0.154759 31 H 0.153010 32 H 0.151635 33 H 0.150106 34 H 0.150874 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053798 2 C 0.189473 3 C -0.050701 4 C -0.009333 5 C -0.041396 6 C 0.181305 7 C -0.017418 8 C 0.031528 9 C -0.086344 10 C 0.446795 11 C -0.032430 15 O -0.472640 19 C -0.032411 28 C -0.052631 Electronic spatial extent (au): = 5781.8108 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5502 Y= -1.5347 Z= 0.6393 Tot= 3.0443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5616 YY= -82.9151 ZZ= -87.9296 XY= -10.9863 XZ= 2.0103 YZ= -0.0974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4262 YY= 3.2204 ZZ= -1.7942 XY= -10.9863 XZ= 2.0103 YZ= -0.0974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.8824 YYY= 4.0088 ZZZ= -3.5965 XYY= 6.4007 XXY= -45.5263 XXZ= 3.8971 XZZ= 3.2274 YZZ= 0.9851 YYZ= 2.5107 XYZ= 4.2985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6448.2422 YYYY= -913.8745 ZZZZ= -248.7375 XXXY= -207.8660 XXXZ= 40.8131 YYYX= 0.2971 YYYZ= -3.6396 ZZZX= -10.0456 ZZZY= 1.0223 XXYY= -1258.5705 XXZZ= -1146.8517 YYZZ= -194.2117 XXYZ= 16.8020 YYXZ= -6.2848 ZZXY= -4.4965 N-N= 8.145546120348D+02 E-N=-2.979384967409D+03 KE= 5.768849889787D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\FOpt\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\c-c pseudoionone C13H20O\\0,1\C,0.0917214009,-0.0102398564,-0.0063251869\C,0.061802698 3,0.0579283408,1.5026856841\C,1.1516926092,-0.249158048,2.2235366855\C ,1.3221920917,-0.2515587092,3.7185542635\C,1.6251659524,-1.6731053421, 4.2697510423\C,1.7981672881,-1.6970484747,5.7727176252\C,2.9891924811, -1.6028748202,6.4157224985\C,4.2783856205,-1.4912526807,5.7706830494\C ,5.4920133986,-1.3637093355,6.368774275\C,5.7668331302,-1.3066392716,7 .8205452994\C,7.2350012501,-1.1669356048,8.2035271789\H,7.3284170063,- 1.1333301871,9.2905662537\H,7.8187487416,-2.0097564406,7.8116099164\H, 7.6625031271,-0.2534590113,7.770521815\O,4.9009079533,-1.3653625839,8. 6878473597\H,6.3669442892,-1.2956092169,5.7249830405\H,4.2854496689,-1 .5087083,4.6815880088\H,3.003518721,-1.604196866,7.500188753\C,0.52237 58979,-1.8047584832,6.5676961711\H,0.704997164,-1.7420627714,7.6440646 561\H,-0.1870919342,-1.0116347005,6.2936269878\H,0.0143647921,-2.75708 53812,6.358760619\H,0.7944143114,-2.3344187653,3.9911173197\H,2.511921 2532,-2.0653252683,3.7600021295\H,2.1613905863,0.4032122226,3.99347696 21\H,0.4397587529,0.1546256954,4.2230753414\H,2.0432301702,-0.55411428 4,1.6712335765\C,-1.263352629,0.4945249346,2.0787704246\H,-1.273791869 1,0.5277516126,3.1705643433\H,-1.5352257787,1.4935951201,1.7105646955\ H,-2.0663922569,-0.1824416933,1.7556410754\H,1.0689027131,-0.329003443 9,-0.3825085065\H,-0.6647328599,-0.7116491717,-0.3859619044\H,-0.14166 86079,0.9673220458,-0.4514744303\\Version=ES64L-G16RevC.01\State=1-A\H F=-582.6172529\RMSD=7.641e-09\RMSF=1.588e-06\Dipole=-0.2189904,0.05946 13,-1.1760093\Quadrupole=9.0448864,-1.3083944,-7.7364921,-0.0530856,-1 .0526955,0.6892638\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 1 hours 43 minutes 40.3 seconds. Elapsed time: 0 days 0 hours 8 minutes 42.7 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:00:24 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" ------------------------ c-c pseudoionone C13H20O ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0917214009,-0.0102398564,-0.0063251869 C,0,0.0618026983,0.0579283408,1.5026856841 C,0,1.1516926092,-0.249158048,2.2235366855 C,0,1.3221920917,-0.2515587092,3.7185542635 C,0,1.6251659524,-1.6731053421,4.2697510423 C,0,1.7981672881,-1.6970484747,5.7727176252 C,0,2.9891924811,-1.6028748202,6.4157224985 C,0,4.2783856205,-1.4912526807,5.7706830494 C,0,5.4920133986,-1.3637093355,6.368774275 C,0,5.7668331302,-1.3066392716,7.8205452994 C,0,7.2350012501,-1.1669356048,8.2035271789 H,0,7.3284170063,-1.1333301871,9.2905662537 H,0,7.8187487416,-2.0097564406,7.8116099164 H,0,7.6625031271,-0.2534590113,7.770521815 O,0,4.9009079533,-1.3653625839,8.6878473597 H,0,6.3669442892,-1.2956092169,5.7249830405 H,0,4.2854496689,-1.5087083,4.6815880088 H,0,3.003518721,-1.604196866,7.500188753 C,0,0.5223758979,-1.8047584832,6.5676961711 H,0,0.704997164,-1.7420627714,7.6440646561 H,0,-0.1870919342,-1.0116347005,6.2936269878 H,0,0.0143647921,-2.7570853812,6.358760619 H,0,0.7944143114,-2.3344187653,3.9911173197 H,0,2.5119212532,-2.0653252683,3.7600021295 H,0,2.1613905863,0.4032122226,3.9934769621 H,0,0.4397587529,0.1546256954,4.2230753414 H,0,2.0432301702,-0.554114284,1.6712335765 C,0,-1.263352629,0.4945249346,2.0787704246 H,0,-1.2737918691,0.5277516126,3.1705643433 H,0,-1.5352257787,1.4935951201,1.7105646955 H,0,-2.0663922569,-0.1824416933,1.7556410754 H,0,1.0689027131,-0.3290034439,-0.3825085065 H,0,-0.6647328599,-0.7116491717,-0.3859619044 H,0,-0.1416686079,0.9673220458,-0.4514744303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 calculate D2E/DX2 analytically ! ! R2 R(1,32) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,33) 1.0992 calculate D2E/DX2 analytically ! ! R4 R(1,34) 1.0992 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.5095 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5047 calculate D2E/DX2 analytically ! ! R8 R(3,27) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5545 calculate D2E/DX2 analytically ! ! R10 R(4,25) 1.0993 calculate D2E/DX2 analytically ! ! R11 R(4,26) 1.0946 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5131 calculate D2E/DX2 analytically ! ! R13 R(5,23) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(5,24) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.3568 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.5071 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4459 calculate D2E/DX2 analytically ! ! R18 R(7,18) 1.0846 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.359 calculate D2E/DX2 analytically ! ! R20 R(8,17) 1.0893 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.4787 calculate D2E/DX2 analytically ! ! R22 R(9,16) 1.0884 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.5237 calculate D2E/DX2 analytically ! ! R24 R(10,15) 1.227 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0916 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(11,14) 1.0976 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.0935 calculate D2E/DX2 analytically ! ! R29 R(19,21) 1.0989 calculate D2E/DX2 analytically ! ! R30 R(19,22) 1.0994 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.0923 calculate D2E/DX2 analytically ! ! R32 R(28,30) 1.0989 calculate D2E/DX2 analytically ! ! R33 R(28,31) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,32) 111.9684 calculate D2E/DX2 analytically ! ! A2 A(2,1,33) 111.1068 calculate D2E/DX2 analytically ! ! A3 A(2,1,34) 111.1094 calculate D2E/DX2 analytically ! ! A4 A(32,1,33) 108.0501 calculate D2E/DX2 analytically ! ! A5 A(32,1,34) 108.0217 calculate D2E/DX2 analytically ! ! A6 A(33,1,34) 106.3494 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6619 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 114.3064 calculate D2E/DX2 analytically ! ! A9 A(3,2,28) 125.0312 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.7507 calculate D2E/DX2 analytically ! ! A11 A(2,3,27) 117.0712 calculate D2E/DX2 analytically ! ! A12 A(4,3,27) 114.1727 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.0766 calculate D2E/DX2 analytically ! ! A14 A(3,4,25) 109.5126 calculate D2E/DX2 analytically ! ! A15 A(3,4,26) 111.4691 calculate D2E/DX2 analytically ! ! A16 A(5,4,25) 107.8912 calculate D2E/DX2 analytically ! ! A17 A(5,4,26) 109.4527 calculate D2E/DX2 analytically ! ! A18 A(25,4,26) 106.2071 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8905 calculate D2E/DX2 analytically ! ! A20 A(4,5,23) 108.2643 calculate D2E/DX2 analytically ! ! A21 A(4,5,24) 108.6749 calculate D2E/DX2 analytically ! ! A22 A(6,5,23) 109.2149 calculate D2E/DX2 analytically ! ! A23 A(6,5,24) 111.3461 calculate D2E/DX2 analytically ! ! A24 A(23,5,24) 106.1878 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 124.7517 calculate D2E/DX2 analytically ! ! A26 A(5,6,19) 115.3607 calculate D2E/DX2 analytically ! ! A27 A(7,6,19) 119.8735 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 125.2143 calculate D2E/DX2 analytically ! ! A29 A(6,7,18) 119.0378 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 115.7472 calculate D2E/DX2 analytically ! ! A31 A(7,8,9) 127.3849 calculate D2E/DX2 analytically ! ! A32 A(7,8,17) 116.7824 calculate D2E/DX2 analytically ! ! A33 A(9,8,17) 115.8327 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 126.9914 calculate D2E/DX2 analytically ! ! A35 A(8,9,16) 117.609 calculate D2E/DX2 analytically ! ! A36 A(10,9,16) 115.3996 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 115.4294 calculate D2E/DX2 analytically ! ! A38 A(9,10,15) 124.1244 calculate D2E/DX2 analytically ! ! A39 A(11,10,15) 120.4462 calculate D2E/DX2 analytically ! ! A40 A(10,11,12) 109.6083 calculate D2E/DX2 analytically ! ! A41 A(10,11,13) 110.6282 calculate D2E/DX2 analytically ! ! A42 A(10,11,14) 110.6368 calculate D2E/DX2 analytically ! ! A43 A(12,11,13) 109.4945 calculate D2E/DX2 analytically ! ! A44 A(12,11,14) 109.5067 calculate D2E/DX2 analytically ! ! A45 A(13,11,14) 106.9215 calculate D2E/DX2 analytically ! ! A46 A(6,19,20) 111.9468 calculate D2E/DX2 analytically ! ! A47 A(6,19,21) 111.3097 calculate D2E/DX2 analytically ! ! A48 A(6,19,22) 110.6608 calculate D2E/DX2 analytically ! ! A49 A(20,19,21) 108.1757 calculate D2E/DX2 analytically ! ! A50 A(20,19,22) 108.2939 calculate D2E/DX2 analytically ! ! A51 A(21,19,22) 106.2291 calculate D2E/DX2 analytically ! ! A52 A(2,28,29) 113.4931 calculate D2E/DX2 analytically ! ! A53 A(2,28,30) 110.6263 calculate D2E/DX2 analytically ! ! A54 A(2,28,31) 110.5565 calculate D2E/DX2 analytically ! ! A55 A(29,28,30) 107.7505 calculate D2E/DX2 analytically ! ! A56 A(29,28,31) 107.7976 calculate D2E/DX2 analytically ! ! A57 A(30,28,31) 106.305 calculate D2E/DX2 analytically ! ! D1 D(32,1,2,3) 0.1876 calculate D2E/DX2 analytically ! ! D2 D(32,1,2,28) 179.9305 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) 121.1078 calculate D2E/DX2 analytically ! ! D4 D(33,1,2,28) -59.1494 calculate D2E/DX2 analytically ! ! D5 D(34,1,2,3) -120.698 calculate D2E/DX2 analytically ! ! D6 D(34,1,2,28) 59.0449 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.6095 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,27) -0.514 calculate D2E/DX2 analytically ! ! D9 D(28,2,3,4) 0.6766 calculate D2E/DX2 analytically ! ! D10 D(28,2,3,27) 179.7721 calculate D2E/DX2 analytically ! ! D11 D(1,2,28,29) 179.3131 calculate D2E/DX2 analytically ! ! D12 D(1,2,28,30) -59.4348 calculate D2E/DX2 analytically ! ! D13 D(1,2,28,31) 58.0512 calculate D2E/DX2 analytically ! ! D14 D(3,2,28,29) -0.957 calculate D2E/DX2 analytically ! ! D15 D(3,2,28,30) 120.2951 calculate D2E/DX2 analytically ! ! D16 D(3,2,28,31) -122.2189 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 116.5146 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,25) -123.7866 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,26) -6.5567 calculate D2E/DX2 analytically ! ! D20 D(27,3,4,5) -62.6026 calculate D2E/DX2 analytically ! ! D21 D(27,3,4,25) 57.0962 calculate D2E/DX2 analytically ! ! D22 D(27,3,4,26) 174.3261 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -179.9177 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,23) -58.884 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,24) 56.0415 calculate D2E/DX2 analytically ! ! D26 D(25,4,5,6) 59.4393 calculate D2E/DX2 analytically ! ! D27 D(25,4,5,23) -179.527 calculate D2E/DX2 analytically ! ! D28 D(25,4,5,24) -64.6015 calculate D2E/DX2 analytically ! ! D29 D(26,4,5,6) -55.7156 calculate D2E/DX2 analytically ! ! D30 D(26,4,5,23) 65.3181 calculate D2E/DX2 analytically ! ! D31 D(26,4,5,24) -179.7564 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -94.0866 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,19) 84.5411 calculate D2E/DX2 analytically ! ! D34 D(23,5,6,7) 145.4216 calculate D2E/DX2 analytically ! ! D35 D(23,5,6,19) -35.9507 calculate D2E/DX2 analytically ! ! D36 D(24,5,6,7) 28.4731 calculate D2E/DX2 analytically ! ! D37 D(24,5,6,19) -152.8992 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) -1.2604 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,18) 178.4191 calculate D2E/DX2 analytically ! ! D40 D(19,6,7,8) -179.8303 calculate D2E/DX2 analytically ! ! D41 D(19,6,7,18) -0.1508 calculate D2E/DX2 analytically ! ! D42 D(5,6,19,20) -175.728 calculate D2E/DX2 analytically ! ! D43 D(5,6,19,21) -54.5187 calculate D2E/DX2 analytically ! ! D44 D(5,6,19,22) 63.3666 calculate D2E/DX2 analytically ! ! D45 D(7,6,19,20) 2.9717 calculate D2E/DX2 analytically ! ! D46 D(7,6,19,21) 124.181 calculate D2E/DX2 analytically ! ! D47 D(7,6,19,22) -117.9337 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,9) 178.3516 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,17) -1.5215 calculate D2E/DX2 analytically ! ! D50 D(18,7,8,9) -1.3373 calculate D2E/DX2 analytically ! ! D51 D(18,7,8,17) 178.7896 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,10) -0.1765 calculate D2E/DX2 analytically ! ! D53 D(7,8,9,16) 179.7745 calculate D2E/DX2 analytically ! ! D54 D(17,8,9,10) 179.6976 calculate D2E/DX2 analytically ! ! D55 D(17,8,9,16) -0.3514 calculate D2E/DX2 analytically ! ! D56 D(8,9,10,11) 179.6976 calculate D2E/DX2 analytically ! ! D57 D(8,9,10,15) -0.2565 calculate D2E/DX2 analytically ! ! D58 D(16,9,10,11) -0.2543 calculate D2E/DX2 analytically ! ! D59 D(16,9,10,15) 179.7916 calculate D2E/DX2 analytically ! ! D60 D(9,10,11,12) 179.9496 calculate D2E/DX2 analytically ! ! D61 D(9,10,11,13) -59.211 calculate D2E/DX2 analytically ! ! D62 D(9,10,11,14) 59.0894 calculate D2E/DX2 analytically ! ! D63 D(15,10,11,12) -0.0945 calculate D2E/DX2 analytically ! ! D64 D(15,10,11,13) 120.7449 calculate D2E/DX2 analytically ! ! D65 D(15,10,11,14) -120.9547 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091721 -0.010240 -0.006325 2 6 0 0.061803 0.057928 1.502686 3 6 0 1.151693 -0.249158 2.223537 4 6 0 1.322192 -0.251559 3.718554 5 6 0 1.625166 -1.673105 4.269751 6 6 0 1.798167 -1.697048 5.772718 7 6 0 2.989192 -1.602875 6.415722 8 6 0 4.278386 -1.491253 5.770683 9 6 0 5.492013 -1.363709 6.368774 10 6 0 5.766833 -1.306639 7.820545 11 6 0 7.235001 -1.166936 8.203527 12 1 0 7.328417 -1.133330 9.290566 13 1 0 7.818749 -2.009756 7.811610 14 1 0 7.662503 -0.253459 7.770522 15 8 0 4.900908 -1.365363 8.687847 16 1 0 6.366944 -1.295609 5.724983 17 1 0 4.285450 -1.508708 4.681588 18 1 0 3.003519 -1.604197 7.500189 19 6 0 0.522376 -1.804758 6.567696 20 1 0 0.704997 -1.742063 7.644065 21 1 0 -0.187092 -1.011635 6.293627 22 1 0 0.014365 -2.757085 6.358761 23 1 0 0.794414 -2.334419 3.991117 24 1 0 2.511921 -2.065325 3.760002 25 1 0 2.161391 0.403212 3.993477 26 1 0 0.439759 0.154626 4.223075 27 1 0 2.043230 -0.554114 1.671234 28 6 0 -1.263353 0.494525 2.078770 29 1 0 -1.273792 0.527752 3.170564 30 1 0 -1.535226 1.493595 1.710565 31 1 0 -2.066392 -0.182442 1.755641 32 1 0 1.068903 -0.329003 -0.382509 33 1 0 -0.664733 -0.711649 -0.385962 34 1 0 -0.141669 0.967322 -0.451474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510846 0.000000 3 C 2.480505 1.342307 0.000000 4 C 3.930270 2.567964 1.504710 0.000000 5 C 4.837500 3.619010 2.537478 1.554479 0.000000 6 C 6.257365 4.932350 3.887287 2.556478 1.513080 7 C 7.223193 5.955318 4.773194 3.446689 2.543756 8 C 7.286658 6.196397 4.888891 3.806199 3.053759 9 C 8.463860 7.428799 6.104392 5.064381 4.410684 10 C 9.754355 8.621181 7.331050 6.139573 5.467709 11 C 10.943768 9.892237 8.579583 7.477580 6.870302 12 H 11.834834 10.717923 9.427438 8.240120 7.617547 13 H 11.172517 10.210194 8.875579 7.877158 7.142728 14 H 10.856115 9.856641 8.553345 7.524493 7.121814 15 O 10.027625 8.778909 7.555782 6.224278 5.508608 16 H 8.595260 7.708091 6.368205 5.528591 4.974401 17 H 6.466011 5.513526 4.177190 3.359874 2.696988 18 H 8.207741 6.883778 5.753994 4.353992 3.512881 19 C 6.828142 5.416277 4.657001 3.342117 2.552260 20 H 7.867896 6.431967 5.640073 4.244074 3.498208 21 H 6.385133 4.915184 4.351936 3.080041 2.796050 22 H 6.932926 5.613200 4.968228 3.867656 2.851956 23 H 4.677086 3.528787 2.756864 2.165905 1.097780 24 H 4.926050 3.950540 2.740331 2.169544 1.095452 25 H 4.522487 3.275902 2.139571 1.099346 2.162165 26 H 4.246898 2.748221 2.160566 1.094630 2.178984 27 H 2.630283 2.080639 1.092189 2.191565 2.859932 28 C 2.537447 1.509479 2.531100 3.151281 4.224045 29 H 3.499527 2.187776 2.717246 2.765276 3.802097 30 H 2.802889 2.157511 3.243433 3.904154 5.154173 31 H 2.791350 2.156613 3.252606 3.916671 4.708549 32 H 1.094535 2.172078 2.608582 4.109607 4.874378 33 H 1.099237 2.164970 3.212909 4.583297 5.276713 34 H 1.099207 2.164980 3.210653 4.584506 5.690653 6 7 8 9 10 6 C 0.000000 7 C 1.356785 0.000000 8 C 2.488742 1.445875 0.000000 9 C 3.756447 2.514660 1.358997 0.000000 10 C 4.482893 3.126751 2.539979 1.478655 0.000000 11 C 5.979048 4.627438 3.842589 2.538315 1.523716 12 H 6.578503 5.226286 4.671229 3.458659 2.151637 13 H 6.364139 5.043676 4.119272 2.812979 2.169058 14 H 6.361258 5.049380 4.121133 2.812219 2.169160 15 O 4.270245 2.978862 2.985503 2.393221 1.226983 16 H 4.586628 3.461321 2.098200 1.088397 2.179825 17 H 2.722611 2.167112 1.089258 2.079283 3.476835 18 H 2.108471 1.084562 2.151565 2.744183 2.797691 19 C 1.507062 2.479725 3.852418 4.993134 5.414987 20 H 2.167715 2.597257 4.042471 4.968404 5.083593 21 H 2.163884 3.233149 4.521503 5.690504 6.153676 22 H 2.156172 3.191402 4.486651 5.652100 6.109951 23 H 2.141929 3.351256 4.001979 5.353781 6.359701 24 H 2.167048 2.737608 2.737297 4.022301 5.259094 25 H 2.776459 3.252217 3.350989 4.456130 5.528947 26 H 2.770444 3.794222 4.454106 5.695142 6.592026 27 H 4.264801 4.950244 4.762314 5.883574 7.228108 28 C 5.274575 6.425915 6.948697 8.215360 9.253955 29 H 4.599768 5.765731 6.454740 7.718957 8.634681 30 H 6.147585 7.224749 7.693631 8.901977 9.924376 31 H 5.776310 7.020892 7.621664 8.933414 9.970271 32 H 6.347455 7.178176 7.036574 8.137220 9.503495 33 H 6.705686 7.772282 7.933882 9.162814 10.443458 34 H 7.042897 7.972866 8.018523 9.148108 10.416698 11 12 13 14 15 11 C 0.000000 12 H 1.091563 0.000000 13 H 1.097592 1.787697 0.000000 14 H 1.097584 1.787826 1.763712 0.000000 15 O 2.392056 2.511953 3.113973 3.115160 0.000000 16 H 2.629308 3.696505 2.640408 2.636054 3.306462 17 H 4.606595 5.535634 4.746819 4.745698 4.055792 18 H 4.311766 4.704457 4.842303 4.858365 2.251147 19 C 6.938451 7.361184 7.404485 7.405048 4.884634 20 H 6.579113 6.852096 7.120758 7.116096 4.340167 21 H 7.665462 8.091930 8.209385 8.023228 5.634284 22 H 7.620324 8.045336 7.973561 8.170388 5.589261 23 H 7.783866 8.498233 8.002677 8.110791 6.313607 24 H 6.546717 7.392860 6.676903 6.774631 5.520948 25 H 6.777272 7.557664 7.239217 6.705186 5.715761 26 H 7.985352 8.648231 8.485966 8.057229 6.492026 27 H 8.366654 9.291013 8.554515 8.298671 7.619535 28 C 10.606371 11.334832 11.028211 10.612559 9.226982 29 H 10.030067 10.686983 10.519151 10.081035 8.494187 30 H 11.231824 11.954971 11.704404 11.152287 9.913623 31 H 11.360475 12.080634 11.735836 11.438323 9.899397 32 H 10.603910 11.549755 10.748438 10.485856 9.900993 33 H 11.678716 12.558004 11.868223 11.665377 10.664788 34 H 11.570625 12.454809 11.853683 11.401606 10.695616 16 17 18 19 20 16 H 0.000000 17 H 2.338098 0.000000 18 H 3.815654 3.097899 0.000000 19 C 5.926920 4.219689 2.658164 0.000000 20 H 5.994985 4.652995 2.307143 1.093549 0.000000 21 H 6.584785 4.780103 3.462213 1.098865 1.775677 22 H 6.549264 4.755367 3.401037 1.099389 1.777428 23 H 5.927774 3.653201 4.210338 2.644485 3.701744 24 H 4.394862 2.074740 3.800435 3.450990 4.295977 25 H 4.854976 2.939484 4.127457 3.766711 4.477731 26 H 6.284142 4.215003 4.517277 3.056674 3.920580 27 H 5.973040 3.873117 6.000129 5.277542 6.235126 28 C 8.644124 6.448008 7.211283 5.350326 6.312624 29 H 8.260178 6.110281 6.448739 4.495256 5.392575 30 H 9.291905 7.191736 7.982247 6.221301 7.120007 31 H 9.387011 7.118008 7.792638 5.699957 6.692275 32 H 8.142790 6.114160 8.216190 7.126141 8.158127 33 H 9.334299 7.128792 8.743231 7.138451 8.210922 34 H 9.253730 7.216539 8.929382 7.575892 8.578774 21 22 23 24 25 21 H 0.000000 22 H 1.758245 0.000000 23 H 2.831018 2.528410 0.000000 24 H 3.848921 3.670132 1.753755 0.000000 25 H 3.578806 4.493525 3.059943 2.504208 0.000000 26 H 2.457700 3.635956 2.524862 3.071885 1.754573 27 H 5.152687 5.562579 3.179762 2.620379 2.514607 28 C 4.603463 5.524839 3.986778 4.861282 3.924704 29 H 3.647485 4.755428 3.625300 4.626349 3.534568 30 H 5.394266 6.486543 5.028104 5.765892 4.479464 31 H 4.981229 5.669837 4.220494 5.340755 4.819237 32 H 6.827466 7.242399 4.819298 4.717787 4.569346 33 H 6.703360 7.080697 4.890942 5.395608 5.330045 34 H 7.029561 7.763688 5.613766 5.828810 5.037846 26 27 28 29 30 26 H 0.000000 27 H 3.096018 0.000000 28 C 2.759377 3.492738 0.000000 29 H 2.045301 3.797507 1.092349 0.000000 30 H 3.464984 4.123107 1.098923 1.769972 0.000000 31 H 3.533078 4.127258 1.098894 1.770480 1.758769 32 H 4.673449 2.284260 3.489342 4.341264 3.805825 33 H 4.818045 3.404399 2.808577 3.815226 3.164851 34 H 4.780162 3.405061 2.807820 3.820221 2.625524 31 32 33 34 31 H 0.000000 32 H 3.797794 0.000000 33 H 2.613651 1.775365 0.000000 34 H 3.146089 1.775021 1.759782 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313509 -1.580168 0.295596 2 6 0 -4.259234 -0.611709 -0.187360 3 6 0 -2.954886 -0.877970 -0.015401 4 6 0 -1.763934 -0.048627 -0.412864 5 6 0 -0.938857 0.417171 0.819486 6 6 0 0.262894 1.254846 0.440663 7 6 0 1.516582 0.769903 0.256378 8 6 0 1.907632 -0.612802 0.416876 9 6 0 3.139067 -1.150854 0.214539 10 6 0 4.360165 -0.439619 -0.220762 11 6 0 5.607255 -1.304318 -0.357776 12 1 0 6.446965 -0.687264 -0.682801 13 1 0 5.853050 -1.782812 0.598956 14 1 0 5.441477 -2.109898 -1.084584 15 8 0 4.407102 0.762165 -0.463661 16 1 0 3.257494 -2.218870 0.387531 17 1 0 1.131906 -1.308626 0.733989 18 1 0 2.306410 1.451539 -0.039965 19 6 0 -0.011868 2.722456 0.236063 20 1 0 0.875965 3.260447 -0.107694 21 1 0 -0.813894 2.879983 -0.498405 22 1 0 -0.356137 3.186709 1.171266 23 1 0 -1.597456 1.004660 1.472345 24 1 0 -0.643616 -0.465129 1.397753 25 1 0 -1.101258 -0.643127 -1.057840 26 1 0 -2.062207 0.823868 -1.002780 27 1 0 -2.700739 -1.811561 0.491248 28 6 0 -4.810452 0.623704 -0.857017 29 1 0 -4.037550 1.319993 -1.190230 30 1 0 -5.416417 0.351770 -1.732510 31 1 0 -5.479832 1.166201 -0.174964 32 1 0 -4.872566 -2.460906 0.772962 33 1 0 -5.988155 -1.102080 1.019893 34 1 0 -5.945383 -1.924304 -0.535405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5144360 0.2058774 0.1879327 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.5546120348 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.50D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513765/Gau-1730.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617252863 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 250 NOA= 53 NOB= 53 NVA= 197 NVB= 197 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.04D+02 1.36D+01. AX will form 60 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 5.30D+01 1.09D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.89D-01 9.69D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.17D-03 2.41D-03. 102 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.01D-06 1.00D-04. 55 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.65D-10 1.95D-06. 4 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 4.17D-13 4.76D-08. 2 vectors produced by pass 7 Test12= 1.04D-14 1.00D-09 XBig12= 3.18D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 571 with 105 vectors. Isotropic polarizability for W= 0.000000 160.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12053 -10.26291 -10.20619 -10.20530 -10.19307 Alpha occ. eigenvalues -- -10.19170 -10.19063 -10.18539 -10.18437 -10.18209 Alpha occ. eigenvalues -- -10.18013 -10.17936 -10.17831 -10.17783 -1.01783 Alpha occ. eigenvalues -- -0.83175 -0.81064 -0.78420 -0.75203 -0.73414 Alpha occ. eigenvalues -- -0.69234 -0.68714 -0.67741 -0.61767 -0.60303 Alpha occ. eigenvalues -- -0.53582 -0.51914 -0.50538 -0.48253 -0.46460 Alpha occ. eigenvalues -- -0.45426 -0.43933 -0.43553 -0.43145 -0.42967 Alpha occ. eigenvalues -- -0.41819 -0.41336 -0.39944 -0.38696 -0.38535 Alpha occ. eigenvalues -- -0.37679 -0.37465 -0.37219 -0.36751 -0.36378 Alpha occ. eigenvalues -- -0.35264 -0.34090 -0.33994 -0.32135 -0.30395 Alpha occ. eigenvalues -- -0.23638 -0.23158 -0.21988 Alpha virt. eigenvalues -- -0.06116 0.02537 0.03590 0.08000 0.09399 Alpha virt. eigenvalues -- 0.10149 0.10222 0.11526 0.12643 0.13351 Alpha virt. eigenvalues -- 0.14257 0.15242 0.15636 0.16408 0.16551 Alpha virt. eigenvalues -- 0.16764 0.17318 0.18165 0.18440 0.19227 Alpha virt. eigenvalues -- 0.20269 0.21758 0.22231 0.22583 0.23523 Alpha virt. eigenvalues -- 0.24331 0.24583 0.25522 0.26328 0.27636 Alpha virt. eigenvalues -- 0.31308 0.33847 0.36533 0.38154 0.41841 Alpha virt. eigenvalues -- 0.44597 0.45691 0.48474 0.49895 0.51475 Alpha virt. eigenvalues -- 0.51968 0.53144 0.53633 0.55081 0.55596 Alpha virt. eigenvalues -- 0.56142 0.56826 0.57616 0.58924 0.59325 Alpha virt. eigenvalues -- 0.61078 0.61164 0.63233 0.63992 0.64716 Alpha virt. eigenvalues -- 0.66210 0.67533 0.68446 0.69225 0.70213 Alpha virt. eigenvalues -- 0.72168 0.72959 0.73124 0.73871 0.74428 Alpha virt. eigenvalues -- 0.74849 0.77753 0.78075 0.80376 0.81815 Alpha virt. eigenvalues -- 0.82588 0.82936 0.84162 0.86048 0.86720 Alpha virt. eigenvalues -- 0.87009 0.88629 0.89122 0.89556 0.90254 Alpha virt. eigenvalues -- 0.90621 0.91518 0.91871 0.92806 0.94208 Alpha virt. eigenvalues -- 0.94772 0.95242 0.95892 0.96627 0.98258 Alpha virt. eigenvalues -- 0.98525 0.99353 1.02163 1.03259 1.03478 Alpha virt. eigenvalues -- 1.03917 1.09656 1.11363 1.12624 1.17793 Alpha virt. eigenvalues -- 1.20895 1.21757 1.23024 1.29399 1.31566 Alpha virt. eigenvalues -- 1.33187 1.34148 1.37929 1.39310 1.40314 Alpha virt. eigenvalues -- 1.41484 1.42156 1.44040 1.45972 1.46383 Alpha virt. eigenvalues -- 1.50538 1.52377 1.53606 1.56594 1.63849 Alpha virt. eigenvalues -- 1.68427 1.71624 1.73334 1.76836 1.80484 Alpha virt. eigenvalues -- 1.80830 1.82789 1.83588 1.84770 1.85418 Alpha virt. eigenvalues -- 1.85491 1.88183 1.89127 1.90730 1.92089 Alpha virt. eigenvalues -- 1.93633 1.94470 1.95214 1.97422 1.98437 Alpha virt. eigenvalues -- 2.00128 2.01065 2.04803 2.06563 2.07115 Alpha virt. eigenvalues -- 2.10255 2.12273 2.13735 2.14261 2.15237 Alpha virt. eigenvalues -- 2.20656 2.22203 2.22966 2.26214 2.27136 Alpha virt. eigenvalues -- 2.28876 2.29644 2.33943 2.36756 2.38274 Alpha virt. eigenvalues -- 2.38762 2.39631 2.41977 2.43920 2.47561 Alpha virt. eigenvalues -- 2.48380 2.48757 2.51145 2.52574 2.58647 Alpha virt. eigenvalues -- 2.60994 2.62947 2.66657 2.68840 2.75193 Alpha virt. eigenvalues -- 2.79692 2.86975 2.89833 2.92109 2.98329 Alpha virt. eigenvalues -- 3.04924 3.12961 3.23938 3.98814 4.09126 Alpha virt. eigenvalues -- 4.10616 4.15057 4.21577 4.22981 4.24531 Alpha virt. eigenvalues -- 4.28357 4.31036 4.36030 4.48598 4.51721 Alpha virt. eigenvalues -- 4.56830 4.62420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177432 0.363738 -0.025380 0.006997 -0.000087 0.000002 2 C 0.363738 4.588170 0.721652 -0.022683 -0.001767 -0.000022 3 C -0.025380 0.721652 4.933459 0.353594 -0.043821 0.004215 4 C 0.006997 -0.022683 0.353594 5.092099 0.347631 -0.036595 5 C -0.000087 -0.001767 -0.043821 0.347631 5.162298 0.363107 6 C 0.000002 -0.000022 0.004215 -0.036595 0.363107 4.758672 7 C -0.000000 -0.000002 0.000058 -0.003246 -0.047774 0.593327 8 C 0.000000 -0.000000 -0.000031 -0.000455 -0.013723 -0.028080 9 C 0.000000 0.000000 -0.000001 -0.000012 0.000625 0.003394 10 C -0.000000 0.000000 -0.000000 0.000000 -0.000011 0.000447 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000008 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 O 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.001206 16 H 0.000000 0.000000 0.000000 -0.000000 -0.000003 -0.000076 17 H -0.000000 0.000001 0.000051 -0.000329 0.003717 -0.011287 18 H 0.000000 0.000000 0.000003 -0.000067 0.005570 -0.036599 19 C 0.000000 0.000004 0.000012 -0.002824 -0.076504 0.364397 20 H 0.000000 -0.000000 0.000001 -0.000016 0.004702 -0.030924 21 H -0.000000 0.000007 -0.000127 0.001286 0.000467 -0.034355 22 H 0.000000 -0.000001 0.000006 -0.000078 -0.003020 -0.028364 23 H -0.000055 0.001093 0.001583 -0.040906 0.361809 -0.034117 24 H -0.000001 0.000168 -0.002472 -0.038952 0.357000 -0.024689 25 H -0.000187 -0.000107 -0.030725 0.366289 -0.045085 -0.002575 26 H 0.000045 -0.006207 -0.036244 0.364882 -0.038564 -0.002389 27 H -0.017617 -0.031827 0.348298 -0.064922 -0.002141 0.000004 28 C -0.088814 0.379836 -0.048634 -0.021131 0.000361 -0.000004 29 H 0.005223 -0.024044 -0.006700 0.002493 -0.000135 -0.000004 30 H -0.002228 -0.032273 0.000336 0.000300 -0.000023 0.000001 31 H -0.001994 -0.031524 -0.000414 0.000685 0.000047 -0.000002 32 H 0.363216 -0.028939 -0.005137 0.000000 -0.000004 0.000000 33 H 0.363251 -0.032454 -0.001443 -0.000121 0.000016 -0.000000 34 H 0.362872 -0.032291 -0.001413 -0.000214 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 C -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 C 0.000058 -0.000031 -0.000001 -0.000000 0.000000 -0.000000 4 C -0.003246 -0.000455 -0.000012 0.000000 0.000000 -0.000000 5 C -0.047774 -0.013723 0.000625 -0.000011 0.000000 0.000000 6 C 0.593327 -0.028080 0.003394 0.000447 0.000008 -0.000000 7 C 4.996937 0.446584 -0.035553 -0.007934 0.000288 -0.000005 8 C 0.446584 4.869627 0.578411 -0.029348 0.006263 -0.000135 9 C -0.035553 0.578411 5.218205 0.344861 -0.126845 0.005639 10 C -0.007934 -0.029348 0.344861 4.451627 0.324720 -0.020005 11 C 0.000288 0.006263 -0.126845 0.324720 5.362305 0.349393 12 H -0.000005 -0.000135 0.005639 -0.020005 0.349393 0.528079 13 H -0.000007 -0.000096 0.003806 -0.021737 0.350577 -0.021904 14 H -0.000008 -0.000078 0.003812 -0.021748 0.350449 -0.021939 15 O -0.005761 -0.012665 -0.077107 0.564736 -0.081830 0.006468 16 H 0.005417 -0.039095 0.340638 -0.039233 0.001286 -0.000049 17 H -0.056347 0.353753 -0.038127 0.004217 -0.000240 0.000003 18 H 0.344378 -0.041781 -0.014337 0.002607 0.000586 -0.000004 19 C -0.029901 0.006277 -0.000240 0.000005 -0.000000 0.000000 20 H -0.002744 0.000076 0.000005 0.000001 -0.000000 0.000000 21 H -0.000828 -0.000154 0.000006 -0.000000 -0.000000 -0.000000 22 H -0.000609 -0.000161 0.000005 -0.000000 -0.000000 -0.000000 23 H 0.003801 0.000137 -0.000004 0.000000 -0.000000 0.000000 24 H -0.009928 0.002206 0.000101 -0.000003 -0.000000 0.000000 25 H 0.003027 0.001084 -0.000063 0.000000 -0.000000 0.000000 26 H -0.000062 0.000016 0.000001 -0.000000 0.000000 -0.000000 27 H 0.000009 -0.000014 -0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 34 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000000 3 C -0.000000 -0.000000 0.000000 0.000000 0.000051 0.000003 4 C 0.000000 -0.000000 0.000000 -0.000000 -0.000329 -0.000067 5 C -0.000000 0.000000 -0.000002 -0.000003 0.003717 0.005570 6 C -0.000000 -0.000000 0.001206 -0.000076 -0.011287 -0.036599 7 C -0.000007 -0.000008 -0.005761 0.005417 -0.056347 0.344378 8 C -0.000096 -0.000078 -0.012665 -0.039095 0.353753 -0.041781 9 C 0.003806 0.003812 -0.077107 0.340638 -0.038127 -0.014337 10 C -0.021737 -0.021748 0.564736 -0.039233 0.004217 0.002607 11 C 0.350577 0.350449 -0.081830 0.001286 -0.000240 0.000586 12 H -0.021904 -0.021939 0.006468 -0.000049 0.000003 -0.000004 13 H 0.550606 -0.028151 0.001344 0.000416 0.000002 -0.000017 14 H -0.028151 0.550988 0.001359 0.000419 0.000003 -0.000015 15 O 0.001344 0.001359 8.045190 0.003695 -0.000120 0.026178 16 H 0.000416 0.000419 0.003695 0.614861 -0.009129 -0.000028 17 H 0.000002 0.000003 -0.000120 -0.009129 0.612825 0.004756 18 H -0.000017 -0.000015 0.026178 -0.000028 0.004756 0.537886 19 C 0.000000 0.000000 -0.000012 0.000002 0.000111 -0.011685 20 H 0.000000 0.000000 -0.000036 0.000000 0.000008 0.006779 21 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 0.000123 22 H -0.000000 0.000000 -0.000000 -0.000000 0.000004 0.000221 23 H -0.000000 0.000000 0.000000 -0.000000 -0.000074 -0.000129 24 H 0.000000 0.000000 -0.000000 0.000007 0.005494 -0.000094 25 H -0.000000 0.000000 -0.000000 -0.000002 0.000526 -0.000028 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000003 -0.000007 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000042 -0.000000 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 34 H -0.000000 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 -0.000055 -0.000001 2 C 0.000004 -0.000000 0.000007 -0.000001 0.001093 0.000168 3 C 0.000012 0.000001 -0.000127 0.000006 0.001583 -0.002472 4 C -0.002824 -0.000016 0.001286 -0.000078 -0.040906 -0.038952 5 C -0.076504 0.004702 0.000467 -0.003020 0.361809 0.357000 6 C 0.364397 -0.030924 -0.034355 -0.028364 -0.034117 -0.024689 7 C -0.029901 -0.002744 -0.000828 -0.000609 0.003801 -0.009928 8 C 0.006277 0.000076 -0.000154 -0.000161 0.000137 0.002206 9 C -0.000240 0.000005 0.000006 0.000005 -0.000004 0.000101 10 C 0.000005 0.000001 -0.000000 -0.000000 0.000000 -0.000003 11 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 15 O -0.000012 -0.000036 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000002 0.000000 -0.000000 -0.000000 -0.000000 0.000007 17 H 0.000111 0.000008 -0.000004 0.000004 -0.000074 0.005494 18 H -0.011685 0.006779 0.000123 0.000221 -0.000129 -0.000094 19 C 5.179704 0.367323 0.362342 0.359199 -0.006135 0.005251 20 H 0.367323 0.538868 -0.026446 -0.026104 0.000097 -0.000179 21 H 0.362342 -0.026446 0.572628 -0.035777 -0.000349 0.000030 22 H 0.359199 -0.026104 -0.035777 0.570031 0.004544 -0.000020 23 H -0.006135 0.000097 -0.000349 0.004544 0.596907 -0.036182 24 H 0.005251 -0.000179 0.000030 -0.000020 -0.036182 0.591153 25 H -0.000116 -0.000001 -0.000029 0.000014 0.006085 -0.005536 26 H 0.002047 -0.000129 0.003054 0.000032 -0.004745 0.005543 27 H -0.000001 0.000000 0.000000 0.000001 -0.000126 0.004410 28 C -0.000007 0.000000 -0.000013 -0.000000 0.000216 0.000001 29 H -0.000009 0.000000 0.000107 0.000000 -0.000000 0.000003 30 H 0.000000 0.000000 -0.000000 0.000000 0.000005 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000047 0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000003 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000007 -0.000000 34 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000000 25 26 27 28 29 30 1 C -0.000187 0.000045 -0.017617 -0.088814 0.005223 -0.002228 2 C -0.000107 -0.006207 -0.031827 0.379836 -0.024044 -0.032273 3 C -0.030725 -0.036244 0.348298 -0.048634 -0.006700 0.000336 4 C 0.366289 0.364882 -0.064922 -0.021131 0.002493 0.000300 5 C -0.045085 -0.038564 -0.002141 0.000361 -0.000135 -0.000023 6 C -0.002575 -0.002389 0.000004 -0.000004 -0.000004 0.000001 7 C 0.003027 -0.000062 0.000009 0.000000 -0.000001 0.000000 8 C 0.001084 0.000016 -0.000014 -0.000000 -0.000000 0.000000 9 C -0.000063 0.000001 -0.000000 -0.000000 0.000000 -0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 16 H -0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000526 -0.000003 0.000042 0.000000 -0.000000 0.000000 18 H -0.000028 -0.000007 -0.000000 -0.000000 0.000000 0.000000 19 C -0.000116 0.002047 -0.000001 -0.000007 -0.000009 0.000000 20 H -0.000001 -0.000129 0.000000 0.000000 0.000000 0.000000 21 H -0.000029 0.003054 0.000000 -0.000013 0.000107 -0.000000 22 H 0.000014 0.000032 0.000001 -0.000000 0.000000 0.000000 23 H 0.006085 -0.004745 -0.000126 0.000216 -0.000000 0.000005 24 H -0.005536 0.005543 0.004410 0.000001 0.000003 0.000000 25 H 0.593750 -0.034952 -0.002208 0.000456 -0.000172 0.000046 26 H -0.034952 0.588188 0.005327 0.002698 0.008003 -0.000203 27 H -0.002208 0.005327 0.633707 0.007922 -0.000039 -0.000175 28 C 0.000456 0.002698 0.007922 5.188275 0.360086 0.364820 29 H -0.000172 0.008003 -0.000039 0.360086 0.558935 -0.028118 30 H 0.000046 -0.000203 -0.000175 0.364820 -0.028118 0.576006 31 H -0.000023 -0.000188 -0.000187 0.363914 -0.028229 -0.037088 32 H -0.000010 0.000014 0.008970 0.005198 -0.000186 -0.000042 33 H -0.000004 0.000001 0.000256 -0.001093 -0.000051 -0.000867 34 H 0.000020 -0.000001 0.000288 -0.000817 -0.000035 0.004746 31 32 33 34 1 C -0.001994 0.363216 0.363251 0.362872 2 C -0.031524 -0.028939 -0.032454 -0.032291 3 C -0.000414 -0.005137 -0.001443 -0.001413 4 C 0.000685 0.000000 -0.000121 -0.000214 5 C 0.000047 -0.000004 0.000016 -0.000004 6 C -0.000002 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 20 H -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 H -0.000047 -0.000001 -0.000007 0.000002 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000020 26 H -0.000188 0.000014 0.000001 -0.000001 27 H -0.000187 0.008970 0.000256 0.000288 28 C 0.363914 0.005198 -0.001093 -0.000817 29 H -0.028229 -0.000186 -0.000051 -0.000035 30 H -0.037088 -0.000042 -0.000867 0.004746 31 H 0.578178 -0.000028 0.004767 -0.000877 32 H -0.000028 0.560385 -0.027490 -0.027583 33 H 0.004767 -0.027490 0.583891 -0.038758 34 H -0.000877 -0.027583 -0.038758 0.583193 Mulliken charges: 1 1 C -0.506414 2 C 0.189474 3 C -0.160727 4 C -0.303705 5 C -0.334682 6 C 0.181304 7 C -0.193120 8 C -0.098617 9 C -0.207220 10 C 0.446796 11 C -0.536961 12 H 0.174460 13 H 0.165161 14 H 0.164910 15 O -0.472641 16 H 0.120875 17 H 0.130147 18 H 0.175704 19 C -0.519239 20 H 0.168718 21 H 0.158033 22 H 0.160077 23 H 0.146599 24 H 0.146687 25 H 0.150527 26 H 0.143845 27 H 0.110024 28 C -0.513271 29 H 0.152872 30 H 0.154759 31 H 0.153010 32 H 0.151635 33 H 0.150106 34 H 0.150874 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053798 2 C 0.189474 3 C -0.050703 4 C -0.009333 5 C -0.041397 6 C 0.181304 7 C -0.017417 8 C 0.031529 9 C -0.086345 10 C 0.446796 11 C -0.032430 15 O -0.472641 19 C -0.032411 28 C -0.052631 APT charges: 1 1 C 0.068285 2 C 0.121400 3 C -0.053885 4 C 0.125260 5 C 0.025022 6 C 0.380222 7 C -0.405959 8 C 0.397120 9 C -0.593347 10 C 1.019200 11 C -0.125738 12 H -0.002444 13 H -0.001459 14 H -0.002166 15 O -0.665372 16 H -0.004982 17 H 0.002864 18 H 0.071966 19 C -0.012404 20 H -0.003531 21 H -0.019378 22 H -0.028705 23 H -0.035484 24 H -0.029693 25 H -0.051505 26 H -0.025850 27 H -0.024805 28 C 0.049549 29 H -0.010496 30 H -0.031613 31 H -0.028859 32 H -0.014779 33 H -0.045160 34 H -0.043273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034926 2 C 0.121400 3 C -0.078691 4 C 0.047905 5 C -0.040155 6 C 0.380222 7 C -0.333993 8 C 0.399985 9 C -0.598330 10 C 1.019200 11 C -0.131807 15 O -0.665372 19 C -0.064018 28 C -0.021419 Electronic spatial extent (au): = 5781.8108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5502 Y= -1.5347 Z= 0.6393 Tot= 3.0443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5616 YY= -82.9151 ZZ= -87.9296 XY= -10.9863 XZ= 2.0103 YZ= -0.0974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4262 YY= 3.2203 ZZ= -1.7942 XY= -10.9863 XZ= 2.0103 YZ= -0.0974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.8829 YYY= 4.0087 ZZZ= -3.5965 XYY= 6.4007 XXY= -45.5265 XXZ= 3.8970 XZZ= 3.2274 YZZ= 0.9851 YYZ= 2.5107 XYZ= 4.2985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6448.2409 YYYY= -913.8744 ZZZZ= -248.7375 XXXY= -207.8663 XXXZ= 40.8136 YYYX= 0.2972 YYYZ= -3.6397 ZZZX= -10.0456 ZZZY= 1.0223 XXYY= -1258.5705 XXZZ= -1146.8516 YYZZ= -194.2117 XXYZ= 16.8021 YYXZ= -6.2847 ZZXY= -4.4965 N-N= 8.145546120348D+02 E-N=-2.979384977671D+03 KE= 5.768849936851D+02 Exact polarizability: 249.190 -28.623 141.515 -9.591 -5.150 90.240 Approx polarizability: 321.678 -51.032 214.193 -17.816 -8.826 134.954 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8320 -1.5106 0.0004 0.0005 0.0009 5.7177 Low frequencies --- 16.2396 30.1022 40.8116 Diagonal vibrational polarizability: 34.4278092 8.1233174 68.7751130 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 -- 16.2313 30.1019 40.8108 Red. masses -- 3.2227 3.4942 3.7999 Frc consts -- 0.0005 0.0019 0.0037 IR Inten -- 0.0048 0.1934 1.7791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.15 0.19 0.06 0.00 -0.02 0.12 2 6 -0.04 0.03 0.05 -0.06 0.07 0.00 -0.04 -0.01 0.03 3 6 -0.03 -0.02 -0.10 -0.08 -0.01 0.07 -0.03 0.07 0.07 4 6 -0.05 0.01 -0.10 -0.01 -0.13 0.04 -0.06 0.09 0.01 5 6 -0.00 -0.06 -0.10 0.02 -0.14 0.02 0.02 0.03 -0.02 6 6 -0.01 -0.05 -0.09 -0.01 -0.11 0.00 0.03 0.01 -0.05 7 6 0.00 -0.04 -0.06 0.00 -0.07 -0.01 0.01 -0.01 -0.10 8 6 0.02 -0.03 -0.05 0.06 -0.05 -0.02 -0.03 -0.03 -0.20 9 6 0.04 -0.00 0.00 0.08 0.01 -0.02 -0.02 -0.03 -0.16 10 6 0.05 0.02 0.06 0.05 0.07 -0.01 0.04 -0.01 0.05 11 6 0.07 0.05 0.12 0.10 0.13 0.00 0.03 -0.02 0.05 12 1 0.08 0.07 0.16 0.07 0.17 0.01 0.08 0.00 0.23 13 1 0.04 0.06 0.14 0.11 0.14 0.01 -0.09 -0.18 -0.00 14 1 0.13 0.04 0.12 0.15 0.12 0.00 0.08 0.10 -0.10 15 8 0.04 0.02 0.06 -0.00 0.07 -0.01 0.10 0.03 0.22 16 1 0.06 -0.00 0.00 0.13 0.01 -0.02 -0.06 -0.05 -0.27 17 1 0.02 -0.05 -0.08 0.09 -0.09 -0.02 -0.06 -0.05 -0.34 18 1 0.00 -0.03 -0.04 -0.02 -0.04 -0.02 0.02 -0.01 -0.06 19 6 -0.02 -0.06 -0.10 -0.06 -0.11 0.01 0.05 0.03 0.04 20 1 -0.01 -0.05 -0.08 -0.08 -0.09 -0.01 0.06 0.03 0.03 21 1 0.00 -0.06 -0.13 -0.08 -0.13 0.03 0.03 0.08 0.07 22 1 -0.05 -0.06 -0.11 -0.04 -0.13 0.02 0.10 -0.01 0.07 23 1 0.02 -0.09 -0.05 0.03 -0.15 0.05 0.07 0.02 0.04 24 1 0.00 -0.09 -0.16 0.04 -0.14 0.00 0.04 -0.00 -0.07 25 1 -0.07 0.05 -0.16 -0.05 -0.20 0.06 -0.11 0.11 -0.06 26 1 -0.08 0.04 -0.04 0.06 -0.13 0.00 -0.11 0.11 0.07 27 1 -0.00 -0.09 -0.24 -0.17 0.01 0.16 0.01 0.13 0.16 28 6 -0.07 0.12 0.25 0.05 0.05 -0.13 -0.11 -0.11 -0.10 29 1 -0.09 0.15 0.26 0.11 -0.04 -0.17 -0.14 -0.10 -0.15 30 1 -0.17 0.25 0.28 0.06 0.01 -0.12 -0.06 -0.24 -0.09 31 1 0.01 0.06 0.39 0.07 0.16 -0.20 -0.16 -0.09 -0.18 32 1 0.01 -0.08 -0.13 -0.23 0.20 0.15 0.05 0.05 0.21 33 1 0.06 -0.09 0.14 -0.13 0.31 -0.01 -0.03 0.01 0.06 34 1 -0.10 0.11 0.03 -0.15 0.16 0.07 0.03 -0.14 0.15 4 5 6 A A A Frequencies -- 51.8351 57.6494 98.4889 Red. masses -- 3.4598 3.3067 2.6308 Frc consts -- 0.0055 0.0065 0.0150 IR Inten -- 3.4140 0.8417 0.6682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.05 0.03 0.05 0.03 0.06 0.06 0.20 2 6 0.05 -0.01 0.01 0.08 -0.01 0.02 0.02 0.00 -0.03 3 6 0.04 -0.08 -0.02 0.06 -0.09 -0.01 0.03 0.00 -0.14 4 6 0.07 -0.14 -0.04 0.10 -0.13 -0.01 0.01 0.02 -0.17 5 6 -0.02 0.01 -0.03 -0.02 0.03 0.01 -0.03 -0.03 -0.11 6 6 -0.03 0.02 -0.04 -0.03 0.04 0.01 -0.01 -0.01 0.02 7 6 -0.02 0.03 0.01 -0.05 0.03 -0.07 0.01 -0.00 0.09 8 6 -0.03 0.03 0.02 -0.09 0.01 -0.16 0.00 -0.01 0.05 9 6 -0.03 0.02 0.03 -0.10 -0.01 -0.14 -0.00 -0.00 0.03 10 6 -0.02 0.01 0.05 -0.05 -0.01 -0.01 -0.02 -0.00 -0.00 11 6 -0.09 -0.05 -0.21 -0.02 0.01 0.20 -0.01 0.01 -0.01 12 1 -0.06 -0.04 -0.12 0.01 0.00 0.26 -0.04 -0.00 -0.12 13 1 -0.07 -0.29 -0.33 -0.13 0.08 0.26 0.06 0.11 0.02 14 1 -0.19 0.13 -0.39 0.09 -0.05 0.23 -0.04 -0.07 0.08 15 8 0.04 0.05 0.25 -0.04 -0.02 -0.05 -0.03 -0.01 -0.02 16 1 -0.05 0.01 -0.02 -0.13 -0.02 -0.18 0.00 -0.01 0.03 17 1 -0.04 0.03 -0.01 -0.12 0.02 -0.22 0.00 -0.01 0.05 18 1 -0.01 0.03 0.02 -0.04 0.03 -0.07 0.03 0.01 0.17 19 6 -0.05 0.01 -0.10 -0.03 0.06 0.10 0.01 0.00 0.11 20 1 -0.06 0.01 -0.10 -0.06 0.06 0.05 0.04 0.03 0.24 21 1 -0.04 -0.04 -0.12 -0.10 0.09 0.18 0.08 0.06 0.05 22 1 -0.08 0.04 -0.12 0.06 0.01 0.15 -0.08 -0.08 0.12 23 1 -0.09 0.05 -0.13 -0.09 0.06 -0.10 -0.06 -0.08 -0.11 24 1 -0.03 0.08 0.07 -0.02 0.10 0.12 -0.06 -0.07 -0.15 25 1 0.11 -0.21 0.08 0.15 -0.21 0.12 0.02 0.05 -0.18 26 1 0.11 -0.20 -0.16 0.15 -0.20 -0.14 -0.00 0.04 -0.13 27 1 -0.00 -0.10 -0.03 0.02 -0.10 -0.01 0.07 0.03 -0.11 28 6 0.11 0.03 0.04 0.14 0.03 0.04 -0.04 -0.04 -0.06 29 1 0.14 -0.03 -0.01 0.18 -0.03 0.00 -0.07 -0.14 -0.32 30 1 0.03 0.07 0.08 0.08 0.08 0.07 -0.25 -0.12 0.10 31 1 0.19 0.09 0.07 0.22 0.08 0.07 0.13 0.09 0.01 32 1 -0.04 0.03 0.03 -0.02 0.02 0.01 0.12 0.09 0.20 33 1 0.06 0.10 0.07 0.07 0.09 0.05 0.20 0.14 0.27 34 1 -0.05 0.10 0.07 -0.01 0.10 0.04 -0.08 0.02 0.33 7 8 9 A A A Frequencies -- 114.1717 124.7260 149.1041 Red. masses -- 1.0967 4.2467 1.0590 Frc consts -- 0.0084 0.0389 0.0139 IR Inten -- 0.0277 3.6269 0.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.05 0.01 0.00 0.01 0.02 0.04 2 6 0.00 0.00 -0.00 -0.04 -0.01 -0.00 0.01 0.01 0.01 3 6 0.00 0.00 -0.01 -0.04 -0.02 -0.01 0.01 -0.00 -0.01 4 6 0.00 0.01 -0.01 -0.03 -0.03 -0.01 0.00 -0.01 -0.02 5 6 -0.00 0.00 -0.00 0.02 -0.09 -0.02 -0.00 -0.01 -0.02 6 6 0.00 -0.00 0.01 -0.05 0.03 -0.00 -0.00 -0.00 0.00 7 6 0.00 -0.01 0.01 -0.00 0.15 -0.02 0.00 0.00 0.02 8 6 0.00 -0.00 0.02 0.06 0.17 -0.01 -0.00 0.00 0.00 9 6 0.00 -0.00 0.02 0.04 0.12 0.02 -0.01 -0.00 -0.01 10 6 -0.00 0.00 0.01 0.11 -0.03 -0.01 -0.01 -0.00 -0.00 11 6 0.01 0.01 0.02 0.00 -0.20 0.03 -0.00 0.00 0.00 12 1 0.13 0.12 0.53 0.11 -0.32 0.08 -0.00 0.00 0.01 13 1 -0.30 -0.47 -0.14 -0.11 -0.27 0.02 -0.01 0.00 0.00 14 1 0.17 0.37 -0.42 -0.09 -0.15 -0.01 -0.00 0.00 0.00 15 8 -0.03 -0.01 -0.06 0.24 -0.05 -0.08 -0.01 -0.00 -0.00 16 1 0.01 0.00 0.04 -0.04 0.12 0.08 -0.01 -0.00 -0.01 17 1 0.01 -0.00 0.04 0.06 0.17 0.00 -0.00 0.00 -0.00 18 1 0.00 -0.01 0.01 -0.05 0.22 0.00 0.01 0.01 0.03 19 6 0.01 -0.00 0.00 -0.22 0.02 0.09 -0.01 -0.00 0.00 20 1 0.01 -0.00 0.01 -0.30 0.14 0.08 0.01 0.02 0.08 21 1 0.02 -0.00 -0.01 -0.28 -0.03 0.15 0.05 -0.00 -0.05 22 1 -0.01 -0.00 -0.00 -0.22 -0.08 0.14 -0.08 -0.02 -0.02 23 1 -0.00 -0.00 -0.00 0.02 -0.18 0.06 -0.01 -0.02 -0.02 24 1 -0.01 -0.00 -0.01 0.09 -0.12 -0.10 -0.00 -0.01 -0.03 25 1 0.00 0.01 -0.01 -0.06 -0.02 -0.05 0.00 -0.01 -0.03 26 1 0.00 0.01 -0.00 -0.03 -0.01 0.03 -0.00 -0.01 -0.03 27 1 0.01 0.00 -0.01 -0.05 -0.03 -0.01 0.01 -0.01 -0.02 28 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.01 -0.01 -0.01 29 1 -0.00 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 0.23 0.44 30 1 -0.02 -0.01 0.01 -0.04 -0.00 0.00 0.45 0.01 -0.32 31 1 0.01 0.01 0.00 -0.02 0.00 0.00 -0.41 -0.28 -0.21 32 1 0.01 0.00 0.01 -0.06 -0.00 -0.00 0.01 -0.07 -0.13 33 1 0.02 0.01 0.02 -0.04 0.02 0.00 0.15 -0.02 0.20 34 1 -0.00 0.00 0.02 -0.06 0.02 0.00 -0.14 0.16 0.09 10 11 12 A A A Frequencies -- 155.3033 187.1827 200.1445 Red. masses -- 1.3464 2.2167 1.2208 Frc consts -- 0.0191 0.0458 0.0288 IR Inten -- 0.7099 0.1072 0.3595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.11 -0.02 -0.03 0.04 0.00 0.01 2 6 -0.01 -0.00 -0.00 -0.06 -0.03 0.03 0.02 0.03 0.03 3 6 -0.01 -0.01 -0.01 -0.06 -0.05 0.03 0.02 0.02 -0.00 4 6 -0.00 -0.01 -0.02 -0.03 -0.11 -0.04 0.01 0.01 -0.04 5 6 -0.01 0.02 -0.02 -0.05 0.07 -0.09 0.02 -0.04 -0.04 6 6 -0.00 -0.01 -0.05 0.01 0.03 -0.04 -0.00 -0.01 -0.02 7 6 -0.02 -0.02 -0.09 0.01 0.00 0.01 0.00 0.00 -0.02 8 6 0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 -0.00 9 6 0.02 0.01 0.09 0.03 0.02 0.04 -0.01 -0.01 0.02 10 6 0.01 0.01 0.03 0.04 0.01 0.00 -0.02 -0.01 0.01 11 6 -0.00 0.00 -0.03 0.02 -0.01 -0.01 -0.02 0.01 -0.00 12 1 -0.01 0.01 -0.05 0.03 -0.01 -0.02 -0.02 0.01 -0.01 13 1 0.04 -0.02 -0.05 0.03 -0.02 -0.02 -0.00 0.00 -0.01 14 1 -0.03 0.02 -0.04 0.00 0.00 -0.02 -0.02 0.01 -0.00 15 8 -0.01 -0.00 -0.00 0.05 0.01 -0.03 -0.04 -0.01 0.01 16 1 0.05 0.03 0.18 0.05 0.03 0.06 -0.01 -0.01 0.04 17 1 0.01 -0.00 0.04 0.02 -0.01 -0.01 -0.02 0.01 -0.00 18 1 -0.02 -0.03 -0.12 0.04 0.01 0.09 0.00 0.01 -0.01 19 6 0.03 0.02 0.07 0.15 0.08 0.09 -0.05 -0.02 0.01 20 1 -0.08 -0.06 -0.36 0.28 0.06 0.39 -0.07 0.02 0.02 21 1 -0.33 0.10 0.49 0.35 0.24 -0.10 -0.06 -0.03 0.02 22 1 0.56 0.04 0.25 -0.06 -0.03 0.06 -0.05 -0.05 0.03 23 1 -0.01 0.04 -0.04 -0.09 0.16 -0.20 0.02 -0.08 -0.00 24 1 -0.02 0.03 0.00 -0.09 0.15 0.04 0.04 -0.06 -0.08 25 1 0.00 -0.02 -0.00 -0.03 -0.23 0.07 -0.01 0.01 -0.07 26 1 0.00 -0.02 -0.04 0.00 -0.20 -0.20 0.01 0.02 -0.02 27 1 -0.00 -0.01 -0.02 -0.09 -0.05 0.05 0.03 0.03 0.00 28 6 -0.01 -0.00 -0.00 -0.03 -0.01 0.04 0.02 0.02 0.02 29 1 -0.01 0.03 0.06 -0.02 0.01 0.11 0.01 0.10 0.17 30 1 0.05 0.00 -0.04 0.02 0.02 -0.01 0.16 0.03 -0.08 31 1 -0.07 -0.04 -0.02 -0.08 -0.05 0.02 -0.12 -0.07 -0.04 32 1 -0.00 -0.02 -0.03 -0.15 0.04 0.13 0.05 0.25 0.45 33 1 0.03 -0.01 0.05 -0.24 0.03 -0.19 -0.30 0.12 -0.38 34 1 -0.04 0.03 0.02 0.04 -0.12 -0.10 0.39 -0.41 -0.09 13 14 15 A A A Frequencies -- 213.2983 260.1271 288.3164 Red. masses -- 2.1441 3.5584 2.6001 Frc consts -- 0.0575 0.1419 0.1273 IR Inten -- 0.3109 1.1991 1.3822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.01 0.08 0.01 0.06 0.07 -0.02 -0.00 2 6 -0.03 -0.00 0.00 0.02 0.02 -0.05 -0.02 0.06 -0.02 3 6 -0.02 -0.01 -0.02 0.02 -0.00 -0.11 -0.02 0.07 -0.01 4 6 -0.00 -0.03 -0.04 0.01 0.04 0.03 0.07 -0.07 0.00 5 6 -0.04 0.03 -0.02 -0.18 0.09 0.14 -0.05 0.08 0.04 6 6 0.00 0.01 0.05 -0.10 -0.05 0.10 -0.01 0.03 0.02 7 6 0.03 0.02 0.21 -0.16 -0.14 -0.06 -0.00 0.03 -0.03 8 6 0.02 0.01 0.07 -0.03 -0.10 -0.02 0.04 0.02 -0.02 9 6 -0.02 -0.01 -0.15 0.05 0.07 0.01 0.02 -0.08 0.01 10 6 0.01 -0.00 -0.06 0.07 0.07 -0.02 0.04 -0.11 0.01 11 6 0.02 -0.00 0.03 0.00 -0.04 0.00 0.17 0.06 -0.05 12 1 0.05 -0.01 0.08 0.06 -0.13 -0.01 0.03 0.24 -0.05 13 1 -0.04 0.02 0.06 -0.04 -0.05 0.01 0.31 0.06 -0.08 14 1 0.08 -0.02 0.04 -0.07 -0.04 0.02 0.30 0.06 -0.09 15 8 0.05 0.01 0.00 0.16 0.06 -0.05 -0.04 -0.11 0.03 16 1 -0.05 -0.04 -0.31 0.15 0.08 0.05 -0.06 -0.08 0.04 17 1 0.03 -0.01 0.04 0.05 -0.18 0.02 0.01 0.05 -0.00 18 1 0.05 0.04 0.27 -0.19 -0.15 -0.19 -0.03 0.05 -0.05 19 6 0.02 -0.01 -0.08 0.01 -0.05 -0.02 -0.12 0.02 0.02 20 1 -0.08 -0.11 -0.49 0.08 -0.13 0.03 -0.16 0.11 0.05 21 1 -0.25 -0.08 0.20 0.10 -0.05 -0.12 -0.11 -0.07 -0.01 22 1 0.40 0.17 -0.02 -0.06 0.04 -0.09 -0.20 -0.03 0.01 23 1 -0.08 0.07 -0.09 -0.23 0.20 -0.01 -0.11 0.18 -0.12 24 1 -0.09 0.06 0.04 -0.29 0.12 0.26 -0.12 0.15 0.19 25 1 0.01 -0.08 0.02 0.14 0.08 0.13 0.11 -0.23 0.20 26 1 0.02 -0.07 -0.10 0.06 0.03 -0.02 0.20 -0.15 -0.19 27 1 -0.03 -0.01 -0.02 0.02 -0.02 -0.15 -0.08 0.07 0.02 28 6 -0.04 -0.00 0.01 -0.01 0.03 -0.01 -0.12 0.03 -0.01 29 1 -0.05 0.04 0.07 -0.02 0.08 0.07 -0.16 0.08 -0.02 30 1 0.01 0.01 -0.02 0.06 0.05 -0.06 -0.12 -0.01 0.00 31 1 -0.09 -0.05 -0.00 -0.07 -0.05 -0.02 -0.14 -0.02 0.01 32 1 -0.02 0.06 0.13 0.14 0.14 0.23 0.16 -0.00 -0.06 33 1 -0.11 0.04 -0.10 0.01 0.09 -0.05 0.06 -0.11 0.05 34 1 0.06 -0.11 -0.01 0.13 -0.19 0.10 0.06 -0.05 0.02 16 17 18 A A A Frequencies -- 302.5091 337.0451 382.4429 Red. masses -- 2.7702 2.8505 2.4836 Frc consts -- 0.1494 0.1908 0.2140 IR Inten -- 0.3471 0.9638 0.5067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.02 0.08 -0.08 -0.03 0.00 -0.00 0.00 2 6 0.03 -0.11 0.00 0.01 0.07 0.13 -0.00 -0.00 -0.01 3 6 0.03 -0.11 -0.04 -0.01 0.10 0.16 -0.00 -0.00 -0.01 4 6 -0.11 0.13 -0.00 -0.08 0.03 -0.08 -0.00 0.00 0.00 5 6 -0.08 0.07 -0.00 -0.09 0.04 -0.13 0.00 0.01 -0.00 6 6 -0.04 0.04 0.00 -0.05 -0.04 -0.05 -0.01 -0.01 -0.07 7 6 -0.03 0.02 0.01 -0.04 -0.06 0.05 -0.02 -0.02 -0.13 8 6 0.02 0.02 -0.00 -0.02 -0.06 0.02 0.06 0.04 0.22 9 6 0.01 -0.05 0.00 0.01 -0.00 -0.01 -0.03 -0.03 -0.14 10 6 0.04 -0.09 0.00 0.02 0.01 -0.01 -0.04 -0.03 -0.15 11 6 0.14 0.04 -0.04 0.01 -0.00 -0.00 -0.00 0.00 0.03 12 1 0.03 0.18 -0.04 0.02 -0.01 -0.00 0.04 0.02 0.16 13 1 0.24 0.05 -0.06 0.01 -0.00 -0.00 -0.16 0.08 0.11 14 1 0.25 0.04 -0.07 0.01 -0.00 -0.00 0.17 -0.06 0.06 15 8 -0.01 -0.08 0.02 0.04 0.01 -0.01 0.01 0.02 0.09 16 1 -0.05 -0.05 0.01 0.05 -0.00 -0.04 0.02 0.01 0.04 17 1 0.01 0.02 -0.00 0.01 -0.10 0.00 0.18 0.13 0.71 18 1 -0.05 0.04 0.01 -0.02 -0.05 0.13 -0.07 -0.06 -0.34 19 6 -0.04 0.05 -0.00 -0.07 -0.03 0.03 -0.00 -0.00 0.04 20 1 -0.04 0.05 -0.01 -0.10 0.03 0.06 0.02 0.04 0.17 21 1 -0.05 0.04 0.01 -0.10 -0.01 0.06 0.03 0.12 0.03 22 1 -0.03 0.05 0.00 -0.08 -0.12 0.07 -0.03 -0.14 0.10 23 1 -0.04 0.07 0.04 -0.09 0.09 -0.17 0.02 0.02 -0.00 24 1 -0.09 0.04 -0.04 -0.17 0.04 -0.09 -0.00 0.01 0.00 25 1 -0.07 0.36 -0.16 -0.14 -0.05 -0.07 0.00 0.01 0.01 26 1 -0.29 0.18 0.18 -0.10 -0.02 -0.14 -0.00 0.00 0.00 27 1 0.13 -0.11 -0.10 0.05 0.17 0.25 -0.00 -0.00 -0.01 28 6 0.16 -0.05 0.02 0.14 0.04 -0.03 0.00 0.00 -0.00 29 1 0.22 -0.09 0.08 0.24 -0.11 -0.10 0.01 0.00 0.01 30 1 0.18 0.04 -0.02 0.14 0.00 -0.02 0.00 0.01 -0.00 31 1 0.17 -0.01 0.01 0.20 0.23 -0.13 0.01 0.00 0.00 32 1 -0.25 0.04 0.16 0.19 -0.16 -0.27 0.01 0.01 0.01 33 1 -0.09 0.22 -0.09 0.04 -0.35 0.10 0.01 0.00 0.00 34 1 -0.09 0.03 0.02 0.12 0.05 -0.11 -0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 397.7991 425.8822 458.8088 Red. masses -- 2.3099 2.4685 2.9993 Frc consts -- 0.2154 0.2638 0.3720 IR Inten -- 0.6785 1.7062 2.0286 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.12 0.08 0.02 0.05 -0.05 -0.04 -0.04 0.01 2 6 -0.10 0.00 -0.08 0.05 0.09 0.15 -0.04 0.08 0.20 3 6 -0.11 -0.01 -0.03 0.05 -0.01 0.00 -0.02 -0.03 -0.12 4 6 -0.06 -0.05 0.05 0.03 -0.03 -0.04 -0.01 0.02 -0.03 5 6 -0.00 -0.09 0.03 -0.01 -0.13 0.01 -0.07 0.02 0.05 6 6 -0.05 0.01 0.00 -0.11 0.02 0.05 0.03 -0.06 0.09 7 6 -0.03 0.06 0.00 -0.13 0.01 -0.00 0.06 0.08 -0.06 8 6 -0.00 0.07 -0.01 -0.07 0.03 0.02 0.12 0.11 -0.06 9 6 -0.02 0.02 0.00 -0.06 0.03 0.00 0.07 0.00 -0.02 10 6 0.00 -0.03 0.00 -0.00 -0.04 -0.01 0.02 0.00 -0.01 11 6 0.03 0.01 -0.01 0.06 0.03 -0.02 -0.02 -0.06 0.02 12 1 -0.01 0.06 -0.01 -0.03 0.16 -0.01 0.08 -0.20 0.02 13 1 0.07 0.01 -0.02 0.14 0.05 -0.03 -0.12 -0.07 0.04 14 1 0.07 0.01 -0.02 0.17 0.03 -0.05 -0.12 -0.07 0.05 15 8 -0.01 -0.03 0.01 0.06 -0.04 0.00 -0.13 0.02 0.03 16 1 -0.08 0.01 0.01 -0.09 0.04 0.05 0.01 0.00 0.03 17 1 -0.01 0.07 -0.02 -0.02 0.01 0.07 0.09 0.17 -0.03 18 1 -0.05 0.08 0.01 -0.14 0.01 -0.06 -0.04 0.17 -0.11 19 6 0.09 0.04 -0.02 0.08 0.06 -0.03 0.05 -0.09 0.00 20 1 0.18 -0.11 -0.03 0.20 -0.16 -0.06 0.06 -0.13 -0.04 21 1 0.13 0.15 -0.04 0.14 0.18 -0.07 0.06 -0.14 -0.03 22 1 0.16 0.12 -0.04 0.17 0.22 -0.08 0.03 0.01 -0.05 23 1 0.02 -0.17 0.14 -0.07 -0.34 0.13 -0.09 0.14 -0.08 24 1 0.11 -0.11 -0.06 0.14 -0.19 -0.16 -0.22 0.03 0.15 25 1 -0.09 -0.06 0.03 0.02 0.01 -0.09 0.05 0.05 -0.00 26 1 -0.00 -0.01 0.07 0.00 0.01 0.03 0.03 0.04 -0.02 27 1 -0.15 -0.02 -0.04 0.04 -0.05 -0.05 0.01 -0.14 -0.32 28 6 0.08 0.12 -0.05 -0.04 -0.04 -0.00 0.03 -0.01 -0.03 29 1 0.25 -0.01 0.07 -0.14 -0.01 -0.16 0.10 -0.14 -0.15 30 1 0.11 0.31 -0.13 -0.02 -0.30 0.06 0.13 -0.24 -0.03 31 1 0.14 0.21 -0.07 -0.12 0.00 -0.11 -0.03 0.22 -0.27 32 1 0.33 0.02 0.09 -0.05 -0.04 -0.15 -0.02 -0.09 -0.09 33 1 0.09 -0.20 0.16 -0.08 -0.07 -0.07 -0.17 -0.23 0.01 34 1 0.01 -0.33 0.21 0.13 0.20 -0.20 0.09 0.04 -0.13 22 23 24 A A A Frequencies -- 489.0964 510.6965 523.1427 Red. masses -- 2.9128 2.7989 3.2577 Frc consts -- 0.4105 0.4301 0.5253 IR Inten -- 1.0425 0.4373 26.8787 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.04 -0.14 -0.08 0.03 -0.02 -0.02 0.01 2 6 0.09 -0.05 -0.13 -0.07 -0.10 -0.02 -0.02 -0.01 -0.00 3 6 0.05 0.05 0.15 -0.00 0.17 0.01 -0.01 0.02 -0.00 4 6 -0.04 -0.00 -0.04 0.10 0.06 -0.14 0.03 -0.01 -0.02 5 6 -0.11 -0.04 -0.03 0.02 -0.02 -0.01 0.03 -0.02 -0.01 6 6 -0.08 -0.08 0.04 0.05 0.02 0.20 -0.05 0.13 0.04 7 6 -0.04 0.07 -0.01 -0.01 -0.00 -0.07 -0.10 -0.08 0.02 8 6 0.09 0.12 -0.05 -0.03 0.01 -0.01 0.09 -0.11 -0.01 9 6 0.05 0.03 -0.02 -0.03 0.01 0.01 0.15 -0.03 -0.03 10 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.09 0.03 -0.04 11 6 0.02 -0.06 0.01 -0.01 0.03 -0.00 0.05 -0.11 0.01 12 1 0.09 -0.15 0.01 -0.05 0.09 0.01 0.24 -0.36 0.02 13 1 -0.04 -0.06 0.02 0.02 0.04 -0.00 -0.13 -0.12 0.05 14 1 -0.04 -0.06 0.03 0.06 0.02 -0.01 -0.12 -0.13 0.06 15 8 -0.11 -0.00 0.03 0.04 -0.01 0.00 -0.16 0.05 0.03 16 1 -0.04 0.03 0.01 -0.02 0.03 0.12 0.21 -0.03 -0.01 17 1 0.08 0.13 -0.03 -0.02 0.05 0.11 0.21 -0.24 0.03 18 1 -0.15 0.19 -0.01 -0.03 -0.03 -0.21 -0.08 -0.11 -0.01 19 6 0.07 -0.08 -0.00 0.01 -0.02 -0.00 -0.06 0.21 -0.02 20 1 0.17 -0.25 -0.01 -0.00 -0.07 -0.12 -0.06 0.19 -0.07 21 1 0.12 0.02 -0.03 0.02 -0.23 -0.06 -0.06 0.16 -0.04 22 1 0.13 0.02 -0.03 -0.02 0.18 -0.12 -0.06 0.28 -0.06 23 1 -0.14 -0.03 -0.07 -0.07 -0.12 -0.02 -0.02 -0.26 0.16 24 1 -0.18 -0.07 -0.03 -0.06 -0.11 -0.10 0.25 -0.07 -0.20 25 1 -0.07 -0.02 -0.05 0.06 -0.17 0.03 0.03 -0.06 0.02 26 1 -0.11 -0.03 -0.05 0.32 0.02 -0.30 0.07 -0.03 -0.06 27 1 0.05 0.19 0.42 0.12 0.29 0.17 -0.00 0.03 0.03 28 6 -0.02 -0.02 0.04 0.05 -0.04 0.03 0.00 0.00 0.00 29 1 -0.13 0.14 0.10 0.19 -0.13 0.16 0.03 -0.02 0.02 30 1 -0.13 0.12 0.07 0.05 0.17 -0.03 0.00 0.03 -0.01 31 1 0.02 -0.24 0.26 0.13 0.01 0.07 0.01 0.01 0.00 32 1 0.00 0.07 0.01 -0.21 -0.11 0.04 -0.02 -0.02 0.00 33 1 0.15 0.21 -0.05 -0.11 -0.01 0.02 -0.02 -0.02 0.01 34 1 -0.01 0.08 0.02 -0.16 -0.03 0.03 -0.02 -0.02 0.01 25 26 27 A A A Frequencies -- 590.2114 621.9695 695.2817 Red. masses -- 2.8056 2.4095 4.2539 Frc consts -- 0.5758 0.5492 1.2116 IR Inten -- 6.9766 0.8304 9.1329 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.02 0.02 0.01 -0.00 -0.01 -0.01 0.01 2 6 0.02 0.03 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.00 3 6 -0.03 -0.13 0.07 -0.01 -0.03 0.02 -0.00 -0.04 0.02 4 6 -0.12 -0.07 -0.04 -0.03 -0.02 -0.03 0.01 -0.01 -0.00 5 6 -0.01 0.02 -0.07 -0.00 0.00 -0.01 0.10 0.04 -0.05 6 6 0.12 0.07 0.23 0.03 0.02 0.06 0.08 0.01 0.03 7 6 0.06 -0.01 -0.07 0.01 -0.01 -0.07 -0.01 -0.03 -0.01 8 6 -0.00 -0.04 -0.05 0.03 0.01 0.09 -0.24 0.01 0.05 9 6 0.01 -0.03 0.05 -0.03 -0.05 -0.15 -0.15 0.20 -0.02 10 6 -0.04 -0.01 -0.08 0.05 0.05 0.25 0.07 0.06 -0.02 11 6 -0.04 0.03 -0.00 -0.01 0.02 0.04 0.27 -0.18 -0.03 12 1 -0.03 0.07 0.09 -0.09 -0.03 -0.27 0.35 -0.29 -0.05 13 1 -0.14 0.11 0.07 0.37 -0.27 -0.21 0.25 -0.19 -0.03 14 1 0.11 -0.03 0.03 -0.47 0.23 -0.10 0.20 -0.16 -0.03 15 8 0.04 0.01 0.02 -0.01 -0.02 -0.08 -0.12 0.08 0.01 16 1 0.09 0.01 0.25 -0.05 -0.07 -0.27 -0.14 0.21 0.05 17 1 0.01 0.03 0.11 0.05 0.04 0.21 -0.19 -0.01 0.12 18 1 0.08 -0.06 -0.12 -0.03 -0.06 -0.29 0.09 -0.16 -0.02 19 6 -0.01 0.04 0.01 -0.00 0.02 0.01 0.03 -0.11 0.02 20 1 -0.11 0.09 -0.18 -0.02 0.04 -0.01 -0.04 -0.03 -0.02 21 1 -0.03 -0.34 -0.04 -0.00 -0.04 -0.00 -0.00 -0.25 0.03 22 1 -0.10 0.28 -0.14 -0.02 0.05 -0.02 -0.03 -0.10 -0.00 23 1 -0.08 -0.02 -0.10 -0.04 -0.03 -0.02 0.08 0.12 -0.14 24 1 -0.08 0.00 -0.05 -0.03 -0.02 -0.03 0.02 0.09 0.07 25 1 -0.17 0.07 -0.22 -0.04 0.01 -0.07 -0.05 0.07 -0.13 26 1 -0.39 -0.08 0.09 -0.10 -0.02 0.00 -0.10 0.02 0.10 27 1 -0.12 -0.15 0.07 -0.03 -0.03 0.04 -0.03 -0.07 -0.03 28 6 -0.02 0.05 -0.03 -0.00 0.01 -0.01 -0.01 0.03 -0.02 29 1 -0.10 0.12 -0.06 -0.02 0.03 -0.01 -0.02 0.03 -0.02 30 1 -0.05 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.02 -0.02 31 1 -0.04 -0.01 0.00 -0.01 -0.00 0.00 -0.02 0.03 -0.02 32 1 0.16 0.07 -0.03 0.03 0.01 -0.01 0.01 -0.00 0.01 33 1 0.07 -0.02 0.01 0.01 -0.01 0.00 -0.01 -0.02 0.02 34 1 0.07 -0.02 0.01 0.02 -0.00 0.00 -0.02 -0.04 0.02 28 29 30 A A A Frequencies -- 763.8505 791.9677 805.1889 Red. masses -- 1.5064 1.3558 2.2521 Frc consts -- 0.5178 0.5010 0.8603 IR Inten -- 1.3271 17.8251 4.2610 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.04 -0.02 -0.02 0.01 -0.07 -0.07 0.04 2 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.05 -0.01 0.01 3 6 -0.05 0.02 -0.03 0.02 -0.01 0.01 0.08 -0.11 0.04 4 6 -0.11 0.03 0.03 0.03 0.01 0.02 0.03 0.04 -0.01 5 6 -0.02 0.05 -0.01 0.02 0.02 -0.03 0.03 0.13 -0.04 6 6 0.02 0.01 0.01 -0.02 -0.00 -0.02 -0.02 0.02 0.02 7 6 0.02 -0.00 -0.00 -0.02 0.00 0.06 -0.07 -0.03 0.00 8 6 -0.02 0.00 -0.01 -0.01 -0.01 -0.10 0.04 0.03 0.02 9 6 -0.02 0.01 -0.01 -0.01 -0.00 -0.09 0.04 0.07 0.01 10 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.00 11 6 0.01 -0.01 0.00 -0.01 0.01 0.02 -0.04 0.02 0.00 12 1 0.01 -0.01 -0.01 -0.05 0.02 -0.06 -0.09 0.09 0.02 13 1 0.04 -0.02 -0.01 0.10 -0.07 -0.05 -0.03 0.05 0.01 14 1 -0.00 0.00 -0.01 -0.13 0.08 -0.02 0.04 0.00 -0.00 15 8 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.01 16 1 0.01 0.03 0.10 0.19 0.16 0.75 -0.06 0.02 -0.25 17 1 0.00 0.02 0.07 0.15 0.06 0.42 0.08 -0.09 -0.14 18 1 0.03 -0.01 0.03 0.00 0.05 0.25 -0.11 -0.01 -0.06 19 6 0.01 -0.03 0.01 0.00 -0.02 0.01 0.02 -0.09 0.01 20 1 -0.02 0.01 -0.02 0.00 -0.05 -0.03 -0.00 -0.07 0.01 21 1 -0.01 -0.11 0.01 0.01 -0.05 -0.01 -0.00 -0.14 0.03 22 1 -0.02 -0.03 -0.01 -0.00 0.02 -0.02 -0.01 -0.12 0.02 23 1 0.17 -0.12 0.35 0.03 0.03 -0.02 0.14 -0.13 0.30 24 1 0.09 -0.14 -0.36 0.05 0.04 -0.02 0.23 -0.04 -0.41 25 1 -0.01 -0.28 0.43 0.04 0.03 0.01 0.21 0.03 0.19 26 1 0.10 -0.19 -0.40 0.00 0.01 0.04 -0.10 -0.16 -0.24 27 1 -0.02 -0.07 -0.22 0.02 -0.03 -0.03 0.09 -0.07 0.10 28 6 0.04 -0.08 0.05 -0.01 0.03 -0.01 -0.05 0.13 -0.07 29 1 0.05 -0.11 0.03 -0.02 0.03 -0.02 -0.14 0.22 -0.11 30 1 0.05 -0.13 0.05 -0.01 0.02 -0.01 -0.07 0.09 -0.05 31 1 0.02 -0.06 0.01 -0.02 0.03 -0.02 -0.06 0.08 -0.05 32 1 0.07 0.08 -0.00 -0.03 -0.02 0.02 -0.09 -0.08 0.03 33 1 0.10 0.11 -0.04 -0.01 -0.01 0.01 -0.08 -0.09 0.04 34 1 0.04 0.05 -0.01 -0.03 -0.02 0.01 -0.06 -0.08 0.03 31 32 33 A A A Frequencies -- 840.7346 864.1914 898.3922 Red. masses -- 2.2732 1.6656 2.6735 Frc consts -- 0.9467 0.7329 1.2714 IR Inten -- 3.8258 8.0703 0.6876 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.03 0.05 0.02 -0.03 -0.05 0.01 2 6 -0.03 -0.00 -0.02 -0.03 0.02 0.02 0.06 -0.02 -0.00 3 6 -0.05 0.07 0.04 -0.04 -0.05 -0.12 0.06 0.02 0.06 4 6 0.02 -0.03 0.03 -0.02 -0.02 -0.03 -0.03 0.02 -0.01 5 6 0.11 0.03 -0.08 0.01 0.01 0.06 -0.14 -0.12 0.06 6 6 -0.02 0.02 0.04 0.03 0.01 -0.02 0.08 -0.05 -0.03 7 6 -0.10 -0.07 0.00 0.01 -0.04 0.02 0.13 -0.04 0.01 8 6 0.05 0.03 0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.01 9 6 0.07 0.17 -0.03 0.03 0.13 -0.04 0.03 0.18 -0.04 10 6 -0.00 -0.07 0.01 -0.01 -0.04 0.01 -0.03 -0.03 0.01 11 6 -0.08 0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.04 0.01 12 1 -0.20 0.19 0.02 -0.13 0.12 0.01 -0.20 0.19 0.01 13 1 0.02 0.05 0.00 0.06 0.01 -0.01 0.16 -0.01 -0.02 14 1 0.05 0.03 -0.02 0.05 0.01 -0.03 0.16 -0.02 -0.05 15 8 -0.02 -0.08 0.02 -0.02 -0.05 0.01 -0.03 -0.04 0.02 16 1 0.00 0.14 -0.19 0.05 0.14 0.02 0.11 0.21 0.01 17 1 0.19 -0.17 -0.07 0.10 -0.09 0.01 0.06 -0.08 0.03 18 1 -0.10 -0.06 0.02 0.04 -0.09 -0.03 0.21 -0.19 -0.13 19 6 0.01 -0.03 0.02 0.01 0.01 -0.01 -0.01 0.12 -0.04 20 1 -0.00 -0.05 -0.02 -0.04 0.10 0.01 -0.07 0.26 0.02 21 1 0.01 -0.11 -0.00 -0.03 -0.03 0.03 -0.05 0.16 0.01 22 1 -0.02 0.02 -0.02 -0.02 -0.07 0.02 -0.02 -0.01 0.03 23 1 0.00 0.13 -0.27 0.04 0.01 0.09 -0.11 -0.06 0.04 24 1 0.10 0.18 0.16 0.06 0.02 0.03 -0.34 -0.22 0.03 25 1 -0.19 -0.05 -0.16 0.08 0.11 -0.05 -0.01 -0.11 0.14 26 1 0.02 0.08 0.18 -0.05 0.01 0.02 0.06 -0.03 -0.13 27 1 -0.08 -0.21 -0.47 -0.10 0.36 0.67 0.18 -0.12 -0.26 28 6 0.02 -0.06 0.05 0.01 -0.06 0.00 -0.01 0.07 -0.03 29 1 0.08 -0.14 0.02 0.06 -0.05 0.12 -0.10 0.14 -0.11 30 1 0.08 -0.12 0.03 -0.04 0.12 -0.01 -0.01 -0.04 0.01 31 1 -0.01 0.03 -0.05 0.09 -0.11 0.12 -0.06 0.05 -0.06 32 1 0.06 0.09 0.05 0.08 -0.01 -0.14 -0.13 -0.06 0.09 33 1 0.13 0.13 -0.01 -0.13 -0.16 -0.00 0.05 0.08 -0.01 34 1 -0.07 -0.04 0.07 0.19 0.11 -0.14 -0.10 -0.03 0.05 34 35 36 A A A Frequencies -- 942.3814 974.1350 983.1840 Red. masses -- 1.4923 1.4171 1.9135 Frc consts -- 0.7809 0.7923 1.0898 IR Inten -- 11.2787 1.3755 88.7486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.12 0.01 -0.01 -0.01 -0.01 0.01 2 6 0.01 -0.00 0.01 0.01 0.07 -0.04 0.01 0.00 0.00 3 6 0.02 -0.00 -0.04 -0.01 0.01 0.00 0.01 0.01 -0.01 4 6 0.00 0.02 0.07 0.02 0.01 -0.01 -0.02 0.00 0.00 5 6 -0.03 -0.04 -0.04 -0.01 -0.00 0.01 -0.01 -0.03 0.01 6 6 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.03 -0.00 -0.01 7 6 -0.02 -0.03 -0.14 0.00 -0.00 -0.01 0.00 -0.02 0.00 8 6 0.02 0.01 0.08 0.00 0.00 0.01 -0.06 0.01 0.01 9 6 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.03 0.05 -0.01 10 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 -0.03 11 6 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.18 -0.03 12 1 -0.03 0.02 -0.01 -0.02 0.02 0.00 0.38 -0.36 -0.02 13 1 0.04 -0.01 -0.01 0.03 -0.00 -0.00 -0.52 0.08 0.05 14 1 0.01 0.01 -0.01 0.03 -0.01 -0.01 -0.49 0.10 0.16 15 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.10 0.02 16 1 -0.00 0.01 -0.07 0.01 0.00 0.01 -0.21 0.04 0.05 17 1 -0.03 -0.02 -0.12 -0.00 -0.00 -0.02 -0.03 -0.02 0.00 18 1 0.19 0.14 0.80 0.01 0.01 0.05 0.07 -0.09 0.01 19 6 0.00 0.03 0.05 -0.00 0.00 -0.00 0.01 0.01 -0.00 20 1 -0.03 -0.04 -0.14 0.00 -0.00 -0.00 -0.03 0.08 -0.01 21 1 0.05 -0.21 -0.07 0.00 0.00 -0.00 -0.01 -0.03 0.01 22 1 -0.08 0.29 -0.11 -0.00 0.01 -0.00 -0.02 -0.03 0.00 23 1 0.05 0.06 -0.05 -0.00 -0.01 0.01 0.01 0.02 -0.01 24 1 -0.08 -0.02 0.00 -0.01 -0.01 -0.01 -0.07 -0.03 0.04 25 1 0.03 -0.01 0.12 0.03 0.02 -0.00 -0.04 -0.05 0.03 26 1 0.07 0.01 0.02 -0.00 0.00 -0.01 0.02 -0.01 -0.03 27 1 0.03 0.07 0.09 -0.05 -0.01 -0.01 0.04 0.02 0.00 28 6 -0.00 0.01 -0.01 0.12 -0.03 0.02 0.01 0.01 -0.01 29 1 -0.01 0.02 -0.00 -0.25 0.29 -0.16 -0.05 0.07 -0.03 30 1 -0.01 0.03 -0.01 -0.03 -0.33 0.21 -0.01 -0.03 0.02 31 1 0.00 -0.00 0.01 -0.03 -0.36 0.14 -0.01 -0.04 0.02 32 1 -0.06 -0.04 0.00 0.37 0.21 -0.09 -0.01 -0.01 0.00 33 1 -0.03 -0.00 -0.01 -0.10 -0.30 0.20 -0.01 -0.01 0.01 34 1 0.02 0.04 -0.03 -0.12 -0.34 0.14 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 997.3014 999.9547 1022.5250 Red. masses -- 1.7060 1.8734 1.6402 Frc consts -- 0.9997 1.1037 1.0104 IR Inten -- 1.1725 3.3778 6.3944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.01 -0.00 0.01 0.00 -0.01 0.02 2 6 0.04 -0.01 0.02 0.00 0.02 0.00 0.02 -0.01 -0.00 3 6 0.02 -0.01 -0.04 0.01 -0.01 -0.05 0.01 0.05 0.02 4 6 -0.13 0.02 -0.04 0.04 0.03 0.15 -0.05 -0.06 -0.10 5 6 0.15 -0.01 0.03 -0.04 -0.04 -0.15 0.01 0.02 0.13 6 6 -0.02 -0.05 0.02 0.00 -0.02 0.00 -0.00 0.03 -0.04 7 6 -0.01 0.01 0.01 0.02 0.01 0.04 -0.03 -0.01 -0.02 8 6 -0.00 -0.01 -0.01 -0.03 -0.02 -0.11 -0.01 0.00 -0.08 9 6 0.01 0.00 0.01 0.02 0.02 0.08 0.01 -0.00 0.07 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.03 11 6 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.03 12 1 -0.02 0.02 -0.00 -0.01 -0.01 -0.03 -0.02 -0.01 -0.07 13 1 0.02 -0.00 -0.00 0.04 -0.04 -0.02 0.11 -0.09 -0.04 14 1 0.01 0.00 -0.01 -0.05 0.03 -0.01 -0.10 0.07 -0.03 15 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 16 1 0.02 -0.01 -0.05 -0.12 -0.09 -0.50 -0.12 -0.09 -0.38 17 1 0.02 -0.00 0.07 0.15 0.12 0.62 0.14 0.10 0.50 18 1 -0.04 0.00 -0.07 -0.03 -0.04 -0.22 0.03 0.08 0.36 19 6 -0.09 0.02 0.02 -0.01 0.02 0.02 0.06 -0.01 -0.00 20 1 0.15 -0.37 0.03 0.01 -0.07 -0.04 -0.10 0.22 -0.05 21 1 0.09 0.27 -0.11 0.03 -0.04 -0.04 -0.04 -0.21 0.06 22 1 0.11 0.27 -0.04 -0.01 0.16 -0.05 -0.08 -0.14 0.01 23 1 0.29 0.32 -0.12 0.01 0.02 -0.15 -0.04 -0.05 0.14 24 1 -0.09 0.05 0.25 -0.13 -0.04 -0.11 0.17 0.06 0.11 25 1 -0.21 -0.24 0.11 0.06 0.02 0.18 -0.10 -0.04 -0.15 26 1 0.04 -0.06 -0.23 0.09 0.02 0.10 -0.08 -0.00 -0.01 27 1 0.17 0.07 0.03 -0.04 0.07 0.13 0.05 -0.03 -0.16 28 6 0.02 0.03 -0.03 0.00 -0.01 0.00 0.02 0.01 -0.02 29 1 -0.12 0.18 -0.07 0.00 -0.00 0.01 -0.05 0.08 -0.01 30 1 -0.06 -0.00 0.03 -0.00 -0.00 0.01 -0.04 0.03 0.01 31 1 0.00 -0.11 0.06 0.01 -0.03 0.02 0.02 -0.07 0.05 32 1 -0.10 -0.08 0.01 -0.00 -0.01 -0.01 -0.08 -0.06 0.01 33 1 -0.04 -0.01 -0.02 -0.03 -0.03 0.01 -0.03 -0.00 -0.02 34 1 0.04 0.06 -0.04 0.01 -0.00 -0.01 0.03 0.06 -0.04 40 41 42 A A A Frequencies -- 1027.3556 1031.3173 1052.7185 Red. masses -- 1.7193 1.3310 1.7612 Frc consts -- 1.0692 0.8341 1.1499 IR Inten -- 3.0007 3.6265 7.9737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.08 -0.00 0.07 0.06 -0.00 0.00 -0.00 2 6 0.05 0.02 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 3 6 0.03 0.09 -0.07 -0.01 -0.02 0.07 -0.00 0.00 0.01 4 6 -0.07 -0.04 0.10 0.04 0.03 -0.01 -0.00 -0.00 -0.02 5 6 -0.02 -0.03 -0.06 -0.01 0.01 -0.00 0.00 0.00 0.02 6 6 0.00 0.04 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.02 7 6 -0.04 0.00 0.03 0.02 0.00 -0.01 -0.00 -0.00 -0.00 8 6 0.02 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.00 -0.03 9 6 -0.01 -0.03 -0.02 0.00 0.01 -0.00 -0.01 -0.01 -0.04 10 6 -0.01 0.01 0.02 0.01 -0.00 -0.00 0.05 0.04 0.19 11 6 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 -0.03 -0.03 -0.15 12 1 -0.02 0.03 0.04 0.01 -0.01 -0.00 0.07 0.05 0.29 13 1 -0.01 0.04 0.02 -0.01 0.00 0.00 -0.41 0.39 0.18 14 1 0.09 -0.05 -0.00 -0.02 0.01 0.00 0.48 -0.34 0.10 15 8 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.04 16 1 0.02 0.00 0.17 0.01 0.01 -0.01 -0.02 -0.02 -0.07 17 1 -0.03 -0.03 -0.22 -0.01 0.00 0.02 0.08 0.06 0.32 18 1 -0.13 -0.02 -0.25 0.04 -0.01 0.04 0.01 0.02 0.09 19 6 0.07 -0.01 0.00 -0.03 0.01 -0.00 0.01 0.00 0.01 20 1 -0.10 0.24 -0.04 0.04 -0.10 0.02 -0.01 0.01 -0.03 21 1 -0.05 -0.26 0.07 0.02 0.11 -0.03 0.01 -0.05 -0.01 22 1 -0.09 -0.13 0.00 0.04 0.05 0.00 -0.02 0.03 -0.02 23 1 -0.10 -0.06 -0.10 0.02 0.00 0.02 0.02 0.01 0.03 24 1 0.11 0.09 0.05 -0.07 -0.05 -0.06 0.01 -0.00 0.01 25 1 -0.22 -0.16 0.05 0.10 0.06 0.01 0.01 0.01 -0.02 26 1 0.02 -0.00 0.12 0.02 0.01 -0.02 -0.01 0.00 -0.01 27 1 0.06 0.06 -0.14 -0.02 -0.26 -0.38 0.00 -0.01 -0.01 28 6 0.05 0.00 -0.06 -0.02 -0.06 -0.08 -0.00 0.00 0.00 29 1 -0.14 0.23 -0.01 0.06 -0.00 0.21 0.00 -0.01 0.00 30 1 -0.12 0.09 0.03 -0.17 0.39 -0.10 0.00 -0.00 -0.00 31 1 0.08 -0.26 0.19 0.18 -0.19 0.24 -0.00 0.01 -0.01 32 1 -0.25 -0.21 0.00 0.12 0.00 -0.18 0.01 0.01 -0.00 33 1 -0.17 -0.07 -0.06 -0.27 -0.30 0.05 0.00 0.00 0.00 34 1 0.14 0.19 -0.14 0.28 0.12 -0.18 -0.00 -0.01 0.01 43 44 45 A A A Frequencies -- 1075.7681 1079.7169 1117.2606 Red. masses -- 1.8810 1.5957 1.8462 Frc consts -- 1.2826 1.0960 1.3578 IR Inten -- 7.2263 4.5490 12.0910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.03 0.01 -0.03 0.02 -0.02 0.01 -0.10 2 6 -0.02 -0.04 0.03 0.01 0.02 -0.01 -0.00 0.01 0.13 3 6 0.00 -0.09 0.02 -0.01 0.02 -0.03 0.04 -0.04 -0.02 4 6 -0.01 0.09 0.01 -0.00 -0.02 0.04 -0.03 0.03 0.01 5 6 0.07 -0.07 -0.03 -0.01 0.02 -0.04 -0.02 -0.04 0.01 6 6 0.01 -0.05 0.07 0.03 0.05 0.13 -0.01 0.10 -0.02 7 6 -0.09 -0.08 0.01 0.01 0.02 -0.07 0.00 0.10 -0.02 8 6 0.04 0.07 -0.02 -0.02 -0.03 -0.00 -0.04 -0.07 0.02 9 6 -0.03 -0.03 0.01 0.01 0.01 -0.00 0.04 0.00 -0.01 10 6 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 -0.01 -0.00 11 6 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 12 1 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.03 0.00 13 1 0.02 -0.01 -0.00 -0.02 0.02 0.01 0.01 0.01 0.00 14 1 0.02 -0.01 -0.00 0.02 -0.01 0.00 0.00 0.01 -0.01 15 8 0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 16 1 -0.19 -0.04 0.05 0.06 0.00 -0.06 0.23 0.01 -0.06 17 1 0.03 0.09 -0.01 0.02 -0.01 0.11 -0.00 -0.11 0.04 18 1 -0.20 0.09 0.12 0.14 0.04 0.33 0.08 0.02 -0.01 19 6 0.07 0.06 -0.08 -0.05 -0.05 -0.12 0.02 -0.06 0.01 20 1 -0.14 0.48 0.06 0.11 -0.07 0.27 0.02 -0.07 -0.00 21 1 -0.14 0.03 0.14 -0.10 0.55 0.08 0.01 -0.10 0.01 22 1 -0.05 -0.36 0.09 0.22 -0.46 0.19 0.00 -0.07 0.01 23 1 0.11 0.16 -0.19 -0.10 -0.09 -0.02 -0.18 -0.09 -0.09 24 1 -0.19 -0.04 0.14 0.01 0.01 -0.07 0.10 0.08 0.13 25 1 -0.05 -0.11 0.15 -0.04 -0.01 -0.00 -0.17 -0.15 0.04 26 1 0.22 0.05 -0.16 -0.04 -0.02 0.06 0.17 0.07 -0.02 27 1 0.18 -0.01 0.07 -0.09 0.03 0.02 0.31 0.05 0.02 28 6 -0.03 0.01 -0.01 0.02 -0.00 -0.00 -0.04 -0.02 -0.08 29 1 0.03 -0.03 0.03 -0.04 0.05 -0.03 0.03 0.02 0.18 30 1 -0.02 0.07 -0.04 -0.01 -0.04 0.03 -0.16 0.33 -0.09 31 1 -0.00 0.05 -0.02 0.00 -0.06 0.03 0.15 -0.08 0.16 32 1 0.20 0.13 -0.07 -0.13 -0.08 0.04 0.22 0.22 0.07 33 1 0.01 -0.07 0.06 -0.00 0.05 -0.04 0.23 0.10 0.08 34 1 0.01 -0.09 0.02 0.00 0.06 -0.02 -0.24 -0.23 0.18 46 47 48 A A A Frequencies -- 1119.2331 1146.7541 1179.7287 Red. masses -- 1.7717 2.1340 1.6255 Frc consts -- 1.3076 1.6535 1.3329 IR Inten -- 7.6331 6.4664 4.3361 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.10 0.04 -0.02 -0.03 -0.03 0.01 2 6 -0.00 0.11 0.10 0.08 0.02 -0.02 0.04 0.07 -0.04 3 6 -0.03 0.02 -0.01 0.16 0.10 -0.06 0.04 0.03 -0.00 4 6 0.03 -0.03 -0.01 -0.07 -0.11 0.05 -0.01 -0.02 -0.00 5 6 0.01 0.04 -0.00 -0.01 0.04 -0.01 0.05 -0.03 -0.00 6 6 0.01 -0.08 0.01 0.02 -0.04 0.03 -0.03 -0.03 0.02 7 6 0.00 -0.08 0.02 0.02 -0.08 0.01 -0.04 0.12 -0.01 8 6 0.03 0.06 -0.02 0.03 0.05 -0.02 -0.06 -0.09 0.03 9 6 -0.03 -0.00 0.01 -0.03 0.00 0.01 0.03 0.00 -0.01 10 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.04 -0.00 -0.01 11 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 12 1 0.03 -0.03 -0.00 0.03 -0.02 -0.00 -0.05 0.04 0.00 13 1 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 14 1 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 15 8 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 16 1 -0.19 -0.01 0.05 -0.19 -0.01 0.05 0.38 0.02 -0.09 17 1 0.00 0.09 -0.03 0.02 0.07 -0.02 -0.11 -0.04 0.02 18 1 -0.06 -0.02 0.01 0.02 -0.08 0.01 -0.21 0.30 -0.03 19 6 -0.02 0.05 -0.01 -0.03 0.02 -0.01 0.05 0.02 -0.02 20 1 -0.02 0.05 -0.00 0.03 -0.05 0.04 -0.07 0.22 -0.01 21 1 -0.00 0.08 -0.02 -0.00 0.13 -0.02 -0.04 -0.09 0.06 22 1 -0.00 0.07 -0.01 0.05 0.04 0.01 -0.05 -0.10 0.01 23 1 0.13 0.06 0.09 0.03 -0.02 0.09 0.30 0.23 0.02 24 1 -0.07 -0.07 -0.11 0.09 0.03 -0.07 -0.30 -0.15 -0.00 25 1 0.13 0.13 -0.05 -0.13 -0.06 -0.05 0.17 0.12 0.05 26 1 -0.17 -0.07 0.02 -0.34 -0.18 0.09 -0.29 -0.18 -0.10 27 1 -0.26 -0.05 -0.02 0.26 0.12 -0.06 -0.22 -0.04 -0.01 28 6 0.03 -0.06 -0.07 -0.08 -0.04 0.02 -0.02 -0.04 0.02 29 1 -0.02 0.11 0.17 0.21 -0.30 0.15 0.10 -0.14 0.08 30 1 -0.18 0.24 -0.01 0.08 0.18 -0.16 0.05 0.04 -0.05 31 1 0.19 -0.26 0.25 0.06 0.25 -0.08 0.04 0.07 -0.01 32 1 -0.17 -0.02 0.23 0.25 0.16 -0.09 -0.06 -0.04 0.02 33 1 0.29 0.30 -0.06 -0.09 -0.22 0.16 -0.04 -0.04 0.02 34 1 -0.29 -0.05 0.16 -0.06 -0.24 0.07 -0.04 -0.04 0.02 49 50 51 A A A Frequencies -- 1207.8589 1232.1052 1263.5345 Red. masses -- 2.5613 2.0564 1.7204 Frc consts -- 2.2016 1.8393 1.6183 IR Inten -- 193.0335 4.2584 2.1486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 -0.04 0.02 -0.02 -0.04 0.02 2 6 0.00 0.01 -0.00 0.06 0.12 -0.06 0.08 0.14 -0.07 3 6 0.00 -0.00 0.00 0.02 -0.04 0.02 0.01 -0.09 0.02 4 6 -0.00 0.00 -0.00 -0.02 0.07 -0.01 -0.01 0.08 -0.01 5 6 0.00 -0.01 0.01 0.02 -0.09 0.04 0.01 0.05 0.01 6 6 0.02 0.03 -0.01 0.02 0.17 -0.05 -0.01 -0.08 0.00 7 6 -0.01 -0.02 0.01 -0.05 -0.01 0.01 0.04 -0.03 -0.00 8 6 -0.04 0.01 0.01 0.05 0.05 -0.02 -0.02 -0.01 0.00 9 6 -0.01 -0.05 0.01 -0.00 -0.02 0.00 0.00 0.02 -0.00 10 6 0.31 -0.02 -0.07 -0.06 0.00 0.01 0.02 0.00 -0.00 11 6 -0.13 -0.06 0.04 0.02 0.00 -0.00 -0.00 0.00 0.00 12 1 -0.50 0.45 0.04 0.06 -0.05 -0.00 -0.01 0.01 0.00 13 1 0.14 0.13 0.05 0.00 -0.03 -0.01 -0.01 0.01 0.01 14 1 0.09 0.09 -0.15 0.01 -0.02 0.02 -0.01 0.01 -0.00 15 8 -0.04 0.07 -0.00 0.01 0.02 -0.01 -0.00 -0.01 0.00 16 1 -0.48 -0.10 0.14 -0.25 -0.04 0.07 0.13 0.02 -0.04 17 1 -0.15 0.13 0.02 0.26 -0.20 -0.03 -0.18 0.19 0.03 18 1 0.05 -0.10 0.01 0.28 -0.37 0.03 -0.12 0.16 0.01 19 6 -0.00 -0.01 0.00 -0.00 -0.06 0.01 -0.01 0.02 0.00 20 1 0.01 -0.04 0.00 0.07 -0.19 0.01 -0.04 0.06 -0.03 21 1 0.01 -0.00 -0.01 0.02 -0.10 -0.01 0.01 0.05 -0.01 22 1 0.01 0.00 0.00 0.02 -0.07 0.03 -0.02 0.07 -0.03 23 1 -0.01 -0.01 0.00 -0.08 0.04 -0.18 -0.31 -0.23 -0.06 24 1 -0.07 -0.04 0.01 -0.28 -0.13 0.13 0.30 0.16 0.03 25 1 0.01 0.01 0.01 0.05 0.00 0.12 -0.37 -0.26 -0.07 26 1 -0.02 -0.02 -0.02 -0.09 -0.10 -0.23 0.33 0.17 -0.05 27 1 -0.03 -0.01 0.00 -0.31 -0.11 0.04 -0.18 -0.09 0.09 28 6 -0.00 -0.00 0.00 -0.02 -0.05 0.02 -0.03 -0.04 0.02 29 1 0.01 -0.01 0.00 0.12 -0.17 0.09 0.14 -0.19 0.10 30 1 0.00 0.00 -0.00 0.06 0.02 -0.05 0.05 -0.01 -0.04 31 1 0.00 0.00 -0.00 0.05 0.06 0.01 0.05 0.03 0.03 32 1 -0.01 -0.01 0.00 -0.14 -0.09 0.04 -0.16 -0.10 0.04 33 1 -0.00 -0.00 -0.00 -0.05 -0.05 0.00 -0.07 -0.07 0.00 34 1 -0.00 -0.00 0.00 -0.05 -0.03 0.03 -0.05 -0.03 0.04 52 53 54 A A A Frequencies -- 1291.4669 1301.8187 1329.4017 Red. masses -- 1.3133 1.2962 1.1363 Frc consts -- 1.2906 1.2942 1.1832 IR Inten -- 5.2742 40.4575 2.0804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 2 6 0.02 0.05 -0.03 0.00 0.02 -0.01 0.02 0.02 -0.01 3 6 -0.00 -0.01 0.03 -0.00 0.00 0.02 -0.01 -0.03 0.00 4 6 -0.06 -0.03 -0.04 -0.04 -0.02 -0.02 0.03 -0.05 -0.01 5 6 -0.06 -0.04 -0.05 -0.02 -0.04 -0.03 -0.04 0.04 0.00 6 6 -0.01 -0.03 0.04 -0.00 0.06 0.01 0.01 0.04 -0.00 7 6 0.02 0.05 -0.02 -0.02 -0.08 0.02 -0.03 0.01 0.01 8 6 0.01 -0.03 0.00 -0.02 0.07 -0.01 0.00 0.01 -0.00 9 6 -0.02 0.00 0.01 0.05 -0.02 -0.01 0.01 -0.01 -0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 13 1 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 15 8 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 16 1 -0.24 -0.01 0.06 0.44 0.01 -0.11 0.02 -0.01 -0.00 17 1 0.24 -0.30 -0.01 -0.42 0.53 0.00 0.02 -0.02 -0.01 18 1 0.06 -0.01 -0.05 0.12 -0.25 -0.00 0.04 -0.08 -0.00 19 6 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 20 1 -0.02 0.07 0.02 0.03 -0.06 0.02 0.01 -0.02 0.01 21 1 -0.02 0.05 0.02 -0.02 -0.02 0.01 -0.00 -0.01 0.00 22 1 -0.00 0.01 -0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 23 1 0.31 0.19 0.13 0.18 0.07 0.07 0.40 0.23 0.28 24 1 0.40 0.27 0.18 0.09 0.10 0.13 -0.32 -0.21 -0.22 25 1 0.33 0.19 0.15 0.27 0.16 0.13 -0.36 -0.21 -0.26 26 1 0.30 0.20 0.11 0.12 0.08 0.05 0.33 0.23 0.25 27 1 0.10 -0.01 -0.02 0.07 0.00 -0.02 0.08 0.01 0.03 28 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 29 1 0.05 -0.06 0.04 0.02 -0.02 0.01 0.05 -0.05 0.02 30 1 0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.03 -0.00 31 1 0.01 -0.01 0.02 0.00 -0.01 0.01 -0.00 -0.03 0.03 32 1 -0.05 -0.03 0.02 -0.01 -0.01 0.01 -0.03 -0.02 0.01 33 1 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 34 1 -0.03 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.01 55 56 57 A A A Frequencies -- 1362.4085 1379.5310 1406.4894 Red. masses -- 1.3608 1.5666 1.3070 Frc consts -- 1.4882 1.7566 1.5233 IR Inten -- 1.7655 21.6502 25.5580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.02 0.01 2 6 -0.00 0.04 -0.02 -0.01 0.03 -0.02 -0.05 0.06 -0.03 3 6 -0.01 -0.00 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.01 4 6 -0.08 -0.06 -0.01 -0.05 -0.05 0.00 0.04 0.01 0.02 5 6 0.05 0.02 0.02 0.10 0.08 0.02 -0.01 -0.01 -0.00 6 6 0.08 0.06 -0.04 -0.10 -0.09 0.02 0.01 0.00 -0.00 7 6 -0.00 -0.04 0.01 -0.00 0.06 -0.01 -0.00 -0.00 0.00 8 6 0.02 -0.04 0.00 -0.03 0.04 -0.00 0.01 0.00 -0.00 9 6 -0.01 0.02 -0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 10 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.03 0.01 0.01 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.10 -0.07 -0.01 12 1 0.01 -0.01 -0.00 -0.02 0.02 0.00 -0.21 0.34 -0.02 13 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.33 0.22 0.23 14 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.42 0.15 -0.12 15 8 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 16 1 -0.13 0.02 0.03 0.14 -0.02 -0.03 0.05 0.01 -0.01 17 1 -0.05 0.04 -0.00 0.11 -0.12 -0.01 0.02 -0.01 -0.00 18 1 -0.40 0.41 0.02 0.44 -0.43 -0.00 -0.02 0.02 0.00 19 6 -0.02 -0.01 0.01 0.03 0.02 -0.01 -0.01 0.01 -0.00 20 1 0.02 -0.10 -0.01 -0.04 0.10 -0.05 0.02 -0.03 0.02 21 1 0.06 0.00 -0.07 -0.05 -0.02 0.07 0.00 -0.04 -0.01 22 1 0.07 0.00 0.03 -0.12 -0.04 -0.03 0.03 -0.02 0.02 23 1 -0.23 -0.14 -0.12 -0.29 -0.09 -0.23 0.05 0.01 0.04 24 1 -0.29 -0.19 -0.13 -0.19 -0.20 -0.27 0.03 0.03 0.06 25 1 0.31 0.18 0.16 0.17 0.09 0.11 -0.05 0.01 -0.09 26 1 0.25 0.18 0.18 0.14 0.11 0.15 -0.19 -0.15 -0.10 27 1 0.25 0.05 -0.02 0.24 0.05 -0.01 0.47 0.08 -0.04 28 6 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 29 1 0.06 -0.06 0.03 0.06 -0.06 0.02 0.09 -0.08 0.05 30 1 0.01 -0.06 0.01 0.01 -0.07 0.02 0.01 -0.12 0.03 31 1 -0.00 -0.06 0.05 -0.00 -0.06 0.05 0.02 -0.09 0.08 32 1 -0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.04 -0.03 0.01 33 1 -0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.05 0.02 -0.07 34 1 -0.03 0.01 0.01 -0.02 0.02 0.00 -0.05 0.07 0.02 58 59 60 A A A Frequencies -- 1406.6473 1439.5580 1440.2180 Red. masses -- 1.3165 1.2883 1.3043 Frc consts -- 1.5347 1.5729 1.5939 IR Inten -- 3.3901 3.7511 9.4952 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.05 0.06 -0.03 -0.06 -0.06 0.03 2 6 -0.06 0.07 -0.04 -0.00 -0.04 0.02 -0.00 0.05 -0.02 3 6 -0.03 -0.03 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 4 6 0.05 0.01 0.02 -0.00 0.00 0.00 0.01 0.00 -0.00 5 6 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.01 0.02 -0.01 0.01 0.02 -0.01 7 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 8 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.08 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.17 -0.28 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.28 -0.18 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.35 -0.13 0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.05 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.02 0.02 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 18 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 19 6 -0.00 0.01 -0.00 0.02 -0.10 0.01 0.02 -0.10 0.01 20 1 0.02 -0.01 0.02 -0.21 0.31 0.02 -0.20 0.28 0.02 21 1 -0.01 -0.03 -0.00 -0.00 0.42 0.13 -0.00 0.39 0.12 22 1 0.02 -0.01 0.01 -0.09 0.36 -0.25 -0.08 0.34 -0.23 23 1 0.05 0.00 0.05 -0.01 0.00 -0.02 -0.00 0.01 -0.01 24 1 0.04 0.04 0.07 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 25 1 -0.06 0.01 -0.10 0.01 0.02 -0.01 -0.00 -0.02 0.01 26 1 -0.23 -0.18 -0.13 -0.04 -0.04 -0.03 -0.02 -0.00 0.01 27 1 0.57 0.10 -0.04 -0.07 -0.00 -0.00 0.15 0.02 -0.00 28 6 0.00 0.00 -0.00 -0.02 0.05 -0.03 0.02 -0.05 0.03 29 1 0.10 -0.09 0.06 0.15 -0.10 0.06 -0.14 0.09 -0.06 30 1 0.02 -0.15 0.04 0.06 -0.24 0.01 -0.06 0.22 -0.01 31 1 0.02 -0.11 0.10 0.06 -0.14 0.19 -0.06 0.13 -0.18 32 1 -0.05 -0.04 0.02 -0.26 -0.08 0.03 0.30 0.09 -0.04 33 1 -0.06 0.03 -0.09 -0.16 -0.27 0.01 0.17 0.31 -0.02 34 1 -0.06 0.09 0.02 -0.16 -0.16 0.21 0.18 0.20 -0.24 61 62 63 A A A Frequencies -- 1450.8474 1472.2979 1496.6687 Red. masses -- 1.2514 1.6080 1.0701 Frc consts -- 1.5520 2.0536 1.4123 IR Inten -- 0.8901 91.8281 10.4105 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.02 0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.01 0.02 0.01 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.09 -0.01 -0.02 -0.02 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.03 -0.04 0.01 0.01 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.03 0.12 -0.02 0.01 -0.02 0.00 9 6 -0.00 -0.00 0.00 -0.12 -0.05 0.04 0.01 0.01 -0.00 10 6 0.00 0.00 -0.00 0.07 0.01 -0.02 -0.02 0.02 0.00 11 6 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.04 -0.04 0.02 12 1 0.00 -0.00 0.00 0.04 -0.10 0.01 0.21 -0.35 0.02 13 1 0.00 0.00 0.00 0.10 0.15 0.05 0.23 0.54 0.22 14 1 0.00 0.00 -0.00 0.06 0.11 -0.14 0.06 0.40 -0.47 15 8 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 16 1 0.02 -0.00 -0.00 0.62 -0.01 -0.15 -0.11 0.01 0.03 17 1 0.01 -0.01 -0.00 0.39 -0.35 -0.03 -0.05 0.05 0.00 18 1 -0.00 -0.00 0.00 -0.11 0.05 0.02 0.02 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.04 -0.00 0.01 0.01 0.00 -0.00 20 1 -0.01 0.01 0.00 -0.06 0.08 0.04 0.03 -0.06 -0.03 21 1 0.00 0.02 0.00 0.14 -0.01 -0.18 -0.05 0.02 0.07 22 1 0.00 0.02 -0.01 0.24 0.06 0.07 -0.11 -0.03 -0.03 23 1 -0.00 0.01 -0.01 -0.05 0.06 -0.08 0.01 -0.02 0.03 24 1 -0.01 -0.02 -0.02 0.11 -0.02 -0.07 -0.03 0.01 0.03 25 1 0.02 -0.04 0.05 0.01 -0.02 0.03 -0.00 0.02 -0.02 26 1 -0.04 0.03 0.07 -0.02 0.01 0.02 0.02 -0.01 -0.02 27 1 0.18 0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.05 -0.09 0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 29 1 -0.28 0.21 -0.13 0.01 -0.00 0.01 0.00 -0.00 -0.00 30 1 -0.15 0.43 0.01 0.01 -0.02 -0.00 -0.01 0.01 0.01 31 1 -0.14 0.23 -0.37 0.01 -0.00 0.02 -0.01 -0.00 -0.01 32 1 -0.31 -0.11 0.05 0.01 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.22 -0.28 -0.05 0.01 0.01 0.00 0.00 -0.00 0.00 34 1 -0.23 -0.12 0.26 0.01 0.01 -0.01 0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 1501.9901 1504.4846 1507.0119 Red. masses -- 1.0470 1.0489 1.0524 Frc consts -- 1.3916 1.3988 1.4082 IR Inten -- 0.7217 7.0699 6.0903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 6 6 -0.00 0.00 -0.00 0.00 0.00 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 -0.01 0.00 9 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.06 -0.00 -0.00 -0.00 12 1 0.00 -0.00 0.00 0.17 0.14 0.70 0.01 -0.01 0.01 13 1 0.00 0.00 0.00 0.45 0.15 -0.08 0.01 0.02 0.01 14 1 -0.00 0.00 -0.00 -0.42 -0.13 0.19 -0.01 0.01 -0.01 15 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.01 17 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.05 20 1 0.02 -0.00 0.03 -0.00 -0.00 -0.01 0.17 0.14 0.65 21 1 -0.02 -0.02 0.02 0.01 0.01 -0.00 -0.25 -0.35 0.16 22 1 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.33 0.34 -0.08 23 1 -0.00 0.02 -0.02 0.00 0.00 -0.00 -0.03 0.02 -0.04 24 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.04 25 1 0.00 -0.03 0.02 -0.00 -0.00 0.00 -0.01 0.12 -0.11 26 1 -0.03 0.00 0.02 -0.00 -0.00 0.00 0.12 -0.04 -0.11 27 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 28 6 -0.00 0.02 0.03 -0.00 -0.00 -0.00 0.01 0.00 -0.00 29 1 0.01 -0.20 -0.39 -0.00 0.00 0.00 0.04 -0.03 0.02 30 1 0.17 0.21 -0.16 -0.00 -0.00 0.00 -0.09 0.03 0.05 31 1 -0.12 -0.24 0.10 0.00 0.00 -0.00 -0.08 -0.03 -0.06 32 1 -0.01 0.27 0.50 0.00 -0.00 -0.00 -0.04 -0.02 -0.02 33 1 0.04 -0.31 0.21 -0.00 0.00 -0.00 0.04 0.01 0.03 34 1 -0.05 0.36 -0.14 -0.00 -0.00 0.00 0.04 -0.06 -0.01 67 68 69 A A A Frequencies -- 1508.6971 1516.6503 1520.5281 Red. masses -- 1.0810 1.0976 1.0439 Frc consts -- 1.4497 1.4875 1.4220 IR Inten -- 4.1256 0.6383 12.3677 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.02 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 3 6 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.03 0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 6 6 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 7 6 -0.00 0.01 -0.00 -0.02 0.03 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.02 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 9 6 0.02 0.01 -0.01 0.05 0.01 -0.01 -0.01 -0.00 0.00 10 6 -0.01 0.00 0.00 -0.02 -0.00 0.01 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.02 -0.02 0.00 0.02 -0.03 -0.00 -0.00 0.00 0.00 13 1 0.01 0.04 0.02 0.01 0.05 0.02 -0.00 -0.01 -0.00 14 1 -0.00 0.03 -0.03 -0.00 0.04 -0.04 0.00 -0.00 0.01 15 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.08 -0.00 0.02 -0.16 -0.01 0.04 0.02 0.00 -0.01 17 1 -0.07 0.06 0.00 -0.11 0.10 0.01 0.02 -0.02 -0.00 18 1 0.01 -0.01 0.00 0.08 -0.10 -0.00 -0.01 0.01 0.00 19 6 -0.01 -0.01 -0.01 -0.03 -0.02 0.02 0.00 0.00 -0.00 20 1 -0.00 0.10 0.17 -0.27 0.32 -0.09 0.04 -0.04 0.03 21 1 0.00 -0.11 -0.04 0.39 -0.04 -0.43 -0.06 -0.00 0.07 22 1 0.19 0.08 0.02 0.47 -0.03 0.19 -0.06 0.02 -0.03 23 1 -0.00 0.12 -0.11 -0.00 0.04 -0.04 -0.00 -0.03 0.03 24 1 0.10 -0.05 -0.11 0.04 -0.02 -0.05 -0.03 0.01 0.03 25 1 0.05 -0.32 0.31 -0.00 0.01 -0.01 -0.00 0.01 -0.01 26 1 -0.26 0.15 0.32 -0.01 -0.01 -0.01 0.02 0.01 -0.00 27 1 0.02 0.01 0.01 0.01 0.00 0.00 -0.00 0.01 0.01 28 6 -0.03 -0.02 0.00 0.01 0.01 -0.01 -0.00 -0.02 -0.03 29 1 -0.17 0.13 -0.05 0.08 -0.02 0.10 -0.05 0.28 0.48 30 1 0.31 -0.10 -0.20 -0.15 -0.02 0.11 -0.14 -0.30 0.16 31 1 0.31 0.14 0.20 -0.10 -0.02 -0.09 0.21 0.35 -0.10 32 1 0.10 0.01 -0.05 -0.07 0.02 0.09 0.01 0.20 0.37 33 1 -0.12 0.04 -0.14 0.09 -0.06 0.12 -0.00 -0.25 0.14 34 1 -0.12 0.08 0.06 0.08 -0.01 -0.06 -0.05 0.29 -0.10 70 71 72 A A A Frequencies -- 1523.0429 1528.9286 1537.0793 Red. masses -- 1.0690 1.0863 1.1030 Frc consts -- 1.4611 1.4962 1.5354 IR Inten -- 3.6233 4.2173 10.2920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 -0.01 0.02 -0.01 -0.00 0.00 -0.00 2 6 -0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 3 6 -0.02 -0.01 -0.00 -0.05 -0.00 0.00 -0.01 0.00 0.00 4 6 0.03 0.02 -0.03 0.00 -0.01 0.02 -0.01 -0.01 0.04 5 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.03 -0.03 0.06 6 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 7 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -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 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.03 0.00 0.01 17 1 -0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.06 0.06 0.01 18 1 -0.03 0.04 -0.00 0.02 -0.03 0.00 -0.03 0.04 -0.01 19 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 20 1 0.07 -0.09 0.01 -0.04 0.05 -0.00 -0.00 -0.05 -0.09 21 1 -0.10 0.01 0.11 0.05 0.00 -0.05 0.01 0.05 0.01 22 1 -0.13 -0.01 -0.05 0.06 0.02 0.02 -0.09 -0.07 0.01 23 1 0.00 0.13 -0.11 -0.00 -0.20 0.16 -0.02 0.45 -0.39 24 1 0.11 -0.04 -0.11 -0.16 0.07 0.17 0.35 -0.19 -0.43 25 1 0.03 -0.24 0.23 0.01 0.16 -0.14 -0.04 0.22 -0.22 26 1 -0.25 0.09 0.23 0.12 -0.07 -0.14 0.17 -0.11 -0.22 27 1 0.09 0.02 -0.00 0.11 0.03 -0.02 0.04 0.01 -0.01 28 6 0.01 0.01 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 29 1 0.10 -0.06 0.09 -0.25 0.17 -0.13 -0.10 0.08 -0.02 30 1 -0.13 -0.02 0.10 0.35 -0.01 -0.24 0.11 -0.01 -0.07 31 1 -0.10 -0.05 -0.07 0.32 0.18 0.18 0.12 0.09 0.05 32 1 -0.31 -0.10 0.05 -0.24 -0.08 0.03 -0.03 -0.01 0.01 33 1 0.34 -0.03 0.34 0.24 -0.03 0.25 0.02 -0.01 0.03 34 1 0.35 -0.28 -0.16 0.25 -0.23 -0.09 0.02 -0.02 -0.01 73 74 75 A A A Frequencies -- 1636.2166 1685.4615 1753.1356 Red. masses -- 6.3677 5.1440 6.2700 Frc consts -- 10.0442 8.6098 11.3541 IR Inten -- 268.3144 201.6125 2.9237 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 -0.04 -0.01 0.00 2 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.49 -0.09 0.06 3 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.47 0.04 -0.03 4 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.07 0.01 -0.00 5 6 -0.03 0.00 0.00 -0.05 0.01 0.02 0.01 0.01 0.00 6 6 0.19 -0.08 -0.03 0.36 -0.17 -0.05 -0.01 -0.00 0.00 7 6 -0.07 -0.00 0.01 -0.35 0.21 0.04 0.00 -0.00 -0.00 8 6 -0.38 0.21 0.05 0.11 -0.10 -0.01 -0.00 0.00 0.00 9 6 0.42 -0.12 -0.08 -0.03 0.01 0.00 0.00 -0.00 -0.00 10 6 -0.10 -0.14 0.05 -0.01 0.11 -0.02 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 12 1 0.05 -0.06 -0.00 -0.02 0.03 -0.00 0.00 -0.00 0.00 13 1 -0.03 0.07 0.05 0.02 -0.03 -0.02 -0.00 0.00 0.00 14 1 -0.05 0.05 -0.05 0.02 -0.03 0.02 -0.00 0.00 -0.00 15 8 0.02 0.10 -0.02 -0.00 -0.07 0.01 0.00 0.00 -0.00 16 1 -0.30 -0.20 0.11 -0.08 0.01 0.02 -0.00 -0.00 0.00 17 1 0.13 -0.40 0.05 -0.22 0.28 0.00 0.00 -0.00 -0.00 18 1 -0.24 0.18 0.03 0.20 -0.46 0.04 0.00 0.00 0.00 19 6 -0.02 0.03 -0.00 -0.02 0.03 -0.00 0.00 -0.00 0.00 20 1 0.08 -0.14 -0.00 0.11 -0.18 0.01 -0.01 0.01 -0.00 21 1 -0.07 0.10 0.07 -0.10 0.15 0.12 0.00 0.01 0.00 22 1 -0.11 0.06 -0.05 -0.16 0.10 -0.09 -0.00 -0.00 -0.00 23 1 -0.09 -0.09 0.02 -0.18 -0.08 -0.04 -0.02 -0.01 -0.02 24 1 0.08 0.04 0.01 0.22 0.04 -0.06 -0.01 -0.01 -0.00 25 1 0.01 0.01 0.01 0.03 0.01 0.02 0.13 0.09 0.00 26 1 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.19 -0.07 0.01 27 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.31 0.25 -0.13 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.02 29 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.16 -0.16 0.09 30 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.15 0.16 0.03 31 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.15 0.06 -0.16 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.18 0.08 -0.04 33 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.17 -0.10 -0.06 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.17 -0.01 0.11 76 77 78 A A A Frequencies -- 1766.5045 3023.7785 3026.7054 Red. masses -- 8.7443 1.0391 1.0416 Frc consts -- 16.0771 5.5974 5.6219 IR Inten -- 96.3108 29.3339 31.3772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.05 -0.02 0.01 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 5 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 6 6 -0.06 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.08 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.14 0.11 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.15 -0.10 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.62 -0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.04 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 12 1 -0.16 0.21 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.05 -0.17 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.09 -0.13 0.10 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 8 -0.01 -0.39 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.33 -0.14 0.11 0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 0.13 -0.22 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.01 0.03 -0.01 -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 0.03 -0.04 -0.01 20 1 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.27 0.15 -0.11 21 1 0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.43 0.07 -0.40 22 1 0.01 -0.02 0.02 -0.00 0.00 0.00 -0.20 0.28 0.59 23 1 0.02 0.00 0.01 -0.00 0.00 0.00 0.10 -0.09 -0.09 24 1 -0.04 0.00 0.01 0.00 -0.00 0.00 -0.02 0.05 -0.03 25 1 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.11 0.10 0.10 26 1 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.06 0.04 27 1 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 29 1 -0.00 0.00 -0.00 0.08 0.07 -0.03 0.01 0.01 -0.00 30 1 0.00 -0.00 -0.00 -0.13 -0.07 -0.20 -0.01 -0.01 -0.02 31 1 0.00 0.00 0.00 -0.15 0.12 0.16 -0.01 0.01 0.01 32 1 -0.00 -0.00 0.00 -0.15 0.27 -0.15 0.00 -0.01 0.00 33 1 0.00 0.00 0.00 0.36 -0.28 -0.41 -0.01 0.01 0.01 34 1 0.00 0.00 -0.00 0.33 0.19 0.47 -0.01 -0.00 -0.01 79 80 81 A A A Frequencies -- 3030.5321 3032.9595 3044.5628 Red. masses -- 1.0596 1.0486 1.0386 Frc consts -- 5.7337 5.6831 5.6720 IR Inten -- 20.0408 45.0077 3.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.03 0.02 0.05 0.02 -0.01 -0.02 -0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.05 -0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.27 0.21 -0.11 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.14 -0.27 0.58 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.47 -0.44 15 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 17 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.07 0.04 -0.03 -0.03 -0.01 0.01 0.00 0.00 -0.00 21 1 -0.10 0.02 -0.09 0.04 -0.01 0.04 0.00 -0.00 0.00 22 1 -0.05 0.07 0.14 0.02 -0.03 -0.05 -0.00 -0.00 0.00 23 1 -0.14 0.13 0.13 0.09 -0.08 -0.09 0.00 -0.00 -0.00 24 1 0.02 -0.06 0.03 -0.01 0.04 -0.02 -0.00 0.00 -0.00 25 1 0.46 -0.42 -0.44 -0.27 0.25 0.26 0.00 -0.00 -0.00 26 1 -0.07 0.19 -0.11 0.03 -0.07 0.04 -0.00 0.00 -0.00 27 1 -0.00 0.01 -0.01 0.01 -0.04 0.02 -0.00 0.00 -0.00 28 6 -0.02 0.01 -0.01 -0.04 0.02 -0.01 0.00 -0.00 0.00 29 1 -0.11 -0.10 0.05 -0.18 -0.15 0.07 0.00 0.00 -0.00 30 1 0.16 0.08 0.24 0.29 0.14 0.44 -0.00 -0.00 -0.00 31 1 0.18 -0.15 -0.20 0.32 -0.27 -0.35 -0.00 0.00 0.00 32 1 -0.03 0.06 -0.03 -0.05 0.10 -0.05 0.00 -0.00 0.00 33 1 0.08 -0.06 -0.09 0.12 -0.09 -0.14 -0.00 0.00 0.00 34 1 0.07 0.04 0.10 0.12 0.06 0.16 -0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 3049.3704 3067.7296 3070.0081 Red. masses -- 1.0628 1.0999 1.0984 Frc consts -- 5.8224 6.0986 6.0994 IR Inten -- 44.5240 9.8165 21.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.03 0.00 0.06 0.00 -0.00 -0.00 -0.00 0.01 -0.01 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 1 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.09 20 1 -0.04 -0.02 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 21 1 0.08 -0.01 0.07 -0.00 0.00 -0.00 0.54 -0.10 0.48 22 1 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.22 0.27 0.55 23 1 0.49 -0.44 -0.47 -0.00 0.00 0.00 -0.01 0.01 0.01 24 1 -0.14 0.39 -0.23 -0.00 0.00 -0.00 0.03 -0.08 0.05 25 1 0.18 -0.16 -0.17 0.00 -0.00 -0.00 -0.03 0.02 0.03 26 1 -0.03 0.09 -0.05 -0.00 0.00 -0.00 -0.03 0.08 -0.05 27 1 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 28 6 0.00 -0.00 -0.00 -0.00 0.02 0.03 0.00 0.00 0.00 29 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.14 -0.07 -0.20 -0.01 -0.01 -0.02 31 1 -0.01 0.01 0.01 0.16 -0.12 -0.16 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 -0.41 0.29 0.42 -0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.39 0.20 0.50 -0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 3072.8041 3085.4316 3100.8257 Red. masses -- 1.0994 1.0953 1.0996 Frc consts -- 6.1161 6.1438 6.2295 IR Inten -- 43.2415 2.8803 13.3835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.02 0.04 -0.02 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.03 -0.06 0.01 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.09 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.15 -0.32 0.61 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.11 0.52 0.46 15 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 -0.00 -0.05 -0.04 0.02 0.00 0.00 0.00 18 1 -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 -0.01 -0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 0.01 -0.00 0.01 0.07 -0.01 0.06 0.00 -0.00 0.00 22 1 -0.00 0.01 0.01 -0.03 0.04 0.07 -0.00 0.00 0.00 23 1 -0.00 0.00 0.00 -0.23 0.20 0.23 -0.00 0.00 0.00 24 1 0.00 -0.01 0.01 -0.20 0.58 -0.37 -0.00 0.00 -0.00 25 1 -0.00 0.00 0.00 0.05 -0.04 -0.06 -0.00 0.00 0.00 26 1 -0.00 0.00 -0.00 0.15 -0.44 0.29 -0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 -0.01 0.05 -0.03 0.00 -0.00 0.00 28 6 0.00 -0.04 -0.08 -0.01 -0.00 0.00 0.00 -0.00 -0.00 29 1 0.00 -0.01 -0.02 0.04 0.03 -0.02 -0.00 -0.00 0.00 30 1 0.37 0.16 0.52 0.02 0.01 0.03 0.00 0.00 0.00 31 1 -0.41 0.32 0.40 0.01 -0.01 -0.02 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 33 1 -0.16 0.11 0.16 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 0.15 0.08 0.19 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3103.4779 3120.2790 3128.0809 Red. masses -- 1.0964 1.0977 1.0900 Frc consts -- 6.2220 6.2970 6.2839 IR Inten -- 27.3271 4.2689 53.6361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.05 -0.06 0.03 0.03 -0.03 0.02 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.01 0.02 -0.01 -0.01 0.03 -0.02 0.02 -0.06 0.03 4 6 0.03 -0.06 0.02 -0.01 0.01 -0.00 0.01 -0.02 0.01 5 6 0.02 -0.04 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 17 1 -0.05 -0.04 0.02 0.01 0.01 -0.00 -0.02 -0.02 0.01 18 1 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 1 0.03 0.02 -0.01 -0.01 -0.01 0.00 0.04 0.02 -0.01 21 1 -0.03 0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 -0.16 0.15 0.17 0.02 -0.02 -0.02 -0.02 0.02 0.02 24 1 -0.13 0.37 -0.24 0.02 -0.05 0.03 -0.03 0.07 -0.05 25 1 -0.13 0.12 0.14 0.04 -0.03 -0.04 -0.06 0.04 0.05 26 1 -0.21 0.58 -0.38 0.04 -0.11 0.07 -0.06 0.17 -0.12 27 1 0.08 -0.27 0.15 0.10 -0.39 0.21 -0.19 0.71 -0.38 28 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 29 1 -0.08 -0.07 0.03 0.04 0.03 -0.02 -0.08 -0.07 0.03 30 1 -0.02 -0.01 -0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.01 31 1 -0.03 0.03 0.03 -0.00 0.00 -0.00 -0.01 0.01 0.01 32 1 -0.01 0.01 -0.01 -0.33 0.65 -0.35 -0.18 0.36 -0.20 33 1 -0.01 0.01 0.01 -0.13 0.09 0.16 -0.06 0.05 0.08 34 1 -0.01 -0.01 -0.01 -0.12 -0.08 -0.17 -0.06 -0.04 -0.09 91 92 93 A A A Frequencies -- 3135.0393 3144.3563 3153.0051 Red. masses -- 1.0988 1.0948 1.0841 Frc consts -- 6.3627 6.3774 6.3500 IR Inten -- 20.3363 32.4107 9.2133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.04 0.02 9 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.01 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.03 -0.02 13 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 14 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.06 -0.56 0.09 17 1 -0.01 -0.01 0.00 -0.02 -0.02 0.01 0.57 0.51 -0.23 18 1 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.06 -0.06 0.02 19 6 -0.08 -0.03 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.76 0.45 -0.29 -0.02 -0.01 0.01 0.01 0.00 -0.00 21 1 0.17 -0.04 0.17 -0.01 0.00 -0.01 0.00 -0.00 0.00 22 1 0.05 -0.10 -0.19 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 24 1 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.03 0.07 -0.05 25 1 0.01 -0.01 -0.01 -0.02 0.02 0.02 -0.01 0.01 0.01 26 1 0.01 -0.02 0.01 -0.05 0.14 -0.09 -0.01 0.02 -0.01 27 1 0.01 -0.03 0.02 -0.01 0.06 -0.03 -0.00 0.01 -0.01 28 6 -0.00 -0.00 0.00 -0.07 -0.04 0.02 -0.00 -0.00 0.00 29 1 0.03 0.02 -0.01 0.67 0.59 -0.28 0.01 0.01 -0.01 30 1 0.00 0.00 0.01 0.09 0.05 0.17 0.00 0.00 0.00 31 1 0.00 -0.00 -0.01 0.11 -0.11 -0.13 0.00 -0.00 -0.00 32 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 3166.0109 3176.0462 3225.8009 Red. masses -- 1.1008 1.0923 1.0892 Frc consts -- 6.5011 6.4920 6.6776 IR Inten -- 11.4364 28.0121 8.0409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.05 0.02 8 6 0.01 0.01 -0.00 -0.04 -0.03 0.01 -0.01 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.01 -0.07 0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.06 -0.07 0.03 -0.00 -0.01 0.00 -0.00 -0.00 0.00 12 1 0.71 0.53 -0.28 0.06 0.05 -0.02 0.00 0.00 -0.00 13 1 -0.06 0.10 -0.21 -0.01 0.01 -0.03 0.00 -0.00 -0.00 14 1 0.03 0.17 0.17 0.00 0.02 0.02 0.00 0.00 0.00 15 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.01 -0.04 0.01 -0.09 0.80 -0.13 0.00 0.01 -0.00 17 1 -0.07 -0.06 0.03 0.40 0.35 -0.16 0.08 0.07 -0.03 18 1 0.01 0.01 -0.00 -0.05 -0.04 0.02 0.71 0.63 -0.27 19 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.00 -0.01 0.00 -0.01 0.03 -0.02 -0.00 0.01 -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 -0.00 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 192.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1191.691933 8766.098496 9603.125517 X 0.999980 -0.006174 0.000996 Y 0.006185 0.999908 -0.012037 Z -0.000921 0.012043 0.999927 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07268 0.00988 0.00902 Rotational constants (GHZ): 1.51444 0.20588 0.18793 Zero-point vibrational energy 785727.8 (Joules/Mol) 187.79344 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.35 43.31 58.72 74.58 82.94 (Kelvin) 141.70 164.27 179.45 214.53 223.45 269.31 287.96 306.89 374.26 414.82 435.24 484.93 550.25 572.34 612.75 660.12 703.70 734.78 752.69 849.18 894.88 1000.36 1099.01 1139.46 1158.49 1209.63 1243.38 1292.59 1355.88 1401.56 1414.58 1434.89 1438.71 1471.19 1478.14 1483.84 1514.63 1547.79 1553.47 1607.49 1610.33 1649.92 1697.37 1737.84 1772.72 1817.94 1858.13 1873.03 1912.71 1960.20 1984.84 2023.62 2023.85 2071.20 2072.15 2087.45 2118.31 2153.37 2161.03 2164.62 2168.25 2170.68 2182.12 2187.70 2191.32 2199.79 2211.51 2354.15 2425.00 2522.37 2541.61 4350.54 4354.75 4360.26 4363.75 4380.45 4387.36 4413.78 4417.06 4421.08 4439.25 4461.40 4465.21 4489.39 4500.61 4510.62 4524.03 4536.47 4555.18 4569.62 4641.21 Zero-point correction= 0.299268 (Hartree/Particle) Thermal correction to Energy= 0.316535 Thermal correction to Enthalpy= 0.317480 Thermal correction to Gibbs Free Energy= 0.251574 Sum of electronic and zero-point Energies= -582.317985 Sum of electronic and thermal Energies= -582.300718 Sum of electronic and thermal Enthalpies= -582.299773 Sum of electronic and thermal Free Energies= -582.365679 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 198.629 61.284 138.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.665 Rotational 0.889 2.981 32.972 Vibrational 196.851 55.322 64.072 Vibration 1 0.593 1.986 7.049 Vibration 2 0.594 1.984 5.823 Vibration 3 0.594 1.981 5.219 Vibration 4 0.596 1.977 4.746 Vibration 5 0.596 1.974 4.536 Vibration 6 0.604 1.950 3.484 Vibration 7 0.607 1.938 3.197 Vibration 8 0.610 1.928 3.026 Vibration 9 0.618 1.904 2.684 Vibration 10 0.620 1.897 2.606 Vibration 11 0.632 1.857 2.256 Vibration 12 0.638 1.840 2.132 Vibration 13 0.644 1.821 2.015 Vibration 14 0.668 1.746 1.661 Vibration 15 0.685 1.695 1.484 Vibration 16 0.694 1.669 1.403 Vibration 17 0.718 1.602 1.226 Vibration 18 0.752 1.508 1.029 Vibration 19 0.764 1.475 0.971 Vibration 20 0.788 1.414 0.872 Vibration 21 0.817 1.341 0.770 Vibration 22 0.845 1.274 0.686 Vibration 23 0.866 1.226 0.632 Vibration 24 0.878 1.199 0.603 Vibration 25 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.192300-115 -115.716022 -266.445987 Total V=0 0.866033D+22 21.937535 50.513040 Vib (Bot) 0.512297-130 -130.290478 -300.004913 Vib (Bot) 1 0.127637D+02 1.105977 2.546607 Vib (Bot) 2 0.687806D+01 0.837466 1.928336 Vib (Bot) 3 0.506949D+01 0.704964 1.623240 Vib (Bot) 4 0.398736D+01 0.600686 1.383130 Vib (Bot) 5 0.358300D+01 0.554247 1.276201 Vib (Bot) 6 0.208437D+01 0.318974 0.734465 Vib (Bot) 7 0.179227D+01 0.253404 0.583484 Vib (Bot) 8 0.163662D+01 0.213948 0.492634 Vib (Bot) 9 0.136026D+01 0.133623 0.307679 Vib (Bot) 10 0.130360D+01 0.115144 0.265129 Vib (Bot) 11 0.107031D+01 0.029510 0.067949 Vib (Bot) 12 0.996201D+00 -0.001653 -0.003807 Vib (Bot) 13 0.929926D+00 -0.031552 -0.072650 Vib (Bot) 14 0.746632D+00 -0.126893 -0.292182 Vib (Bot) 15 0.663882D+00 -0.177909 -0.409650 Vib (Bot) 16 0.627773D+00 -0.202197 -0.465576 Vib (Bot) 17 0.551945D+00 -0.258104 -0.594306 Vib (Bot) 18 0.471955D+00 -0.326099 -0.750871 Vib (Bot) 19 0.448776D+00 -0.347970 -0.801231 Vib (Bot) 20 0.410435D+00 -0.386756 -0.890539 Vib (Bot) 21 0.371081D+00 -0.430531 -0.991335 Vib (Bot) 22 0.339271D+00 -0.469453 -1.080955 Vib (Bot) 23 0.318753D+00 -0.496545 -1.143338 Vib (Bot) 24 0.307656D+00 -0.511935 -1.178773 Vib (Bot) 25 0.255537D+00 -0.592547 -1.364389 Vib (V=0) 0.230716D+08 7.363078 16.954114 Vib (V=0) 1 0.132735D+02 1.122986 2.585771 Vib (V=0) 2 0.739621D+01 0.869009 2.000967 Vib (V=0) 3 0.559409D+01 0.747729 1.721710 Vib (V=0) 4 0.451859D+01 0.655003 1.508200 Vib (V=0) 5 0.411772D+01 0.614657 1.415300 Vib (V=0) 6 0.264350D+01 0.422179 0.972103 Vib (V=0) 7 0.236071D+01 0.373042 0.858962 Vib (V=0) 8 0.221130D+01 0.344647 0.793578 Vib (V=0) 9 0.194925D+01 0.289867 0.667444 Vib (V=0) 10 0.189620D+01 0.277884 0.639851 Vib (V=0) 11 0.168134D+01 0.225656 0.519592 Vib (V=0) 12 0.161464D+01 0.208075 0.479110 Vib (V=0) 13 0.155582D+01 0.191960 0.442005 Vib (V=0) 14 0.139859D+01 0.145690 0.335463 Vib (V=0) 15 0.133111D+01 0.124213 0.286011 Vib (V=0) 16 0.130256D+01 0.114797 0.264330 Vib (V=0) 17 0.124474D+01 0.095080 0.218930 Vib (V=0) 18 0.118756D+01 0.074656 0.171903 Vib (V=0) 19 0.117186D+01 0.068877 0.158595 Vib (V=0) 20 0.114688D+01 0.059519 0.137047 Vib (V=0) 21 0.112266D+01 0.050247 0.115698 Vib (V=0) 22 0.110424D+01 0.043063 0.099157 Vib (V=0) 23 0.109296D+01 0.038605 0.088891 Vib (V=0) 24 0.108707D+01 0.036258 0.083487 Vib (V=0) 25 0.106151D+01 0.025926 0.059697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104693D+09 8.019919 18.466547 Rotational 0.358540D+07 6.554537 15.092379 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000377 0.000002050 0.000000693 2 6 -0.000002362 -0.000002833 -0.000000650 3 6 0.000001426 -0.000000469 0.000000182 4 6 0.000000595 -0.000000240 0.000000415 5 6 0.000000740 -0.000000804 -0.000003048 6 6 -0.000002010 0.000002763 0.000004564 7 6 0.000000988 0.000002840 -0.000001232 8 6 -0.000001671 -0.000000398 0.000000159 9 6 0.000002844 -0.000002537 -0.000003325 10 6 -0.000005585 0.000000728 0.000005043 11 6 0.000002372 0.000001006 0.000000267 12 1 -0.000000027 0.000000598 0.000000336 13 1 -0.000000697 0.000000916 -0.000000184 14 1 -0.000001358 0.000001377 0.000001249 15 8 0.000002233 -0.000000257 -0.000002233 16 1 -0.000000269 0.000001117 0.000001055 17 1 -0.000000628 0.000001979 -0.000000540 18 1 -0.000000328 -0.000001171 -0.000000348 19 6 0.000003057 -0.000005199 -0.000001479 20 1 -0.000000306 -0.000001704 -0.000000218 21 1 0.000000349 -0.000000465 -0.000000656 22 1 -0.000001020 -0.000000756 -0.000000629 23 1 0.000000441 0.000000088 -0.000000988 24 1 0.000001136 -0.000000620 0.000000289 25 1 -0.000000441 0.000000301 0.000001057 26 1 0.000000358 -0.000000507 0.000000313 27 1 0.000000092 0.000001327 0.000000176 28 6 0.000000137 -0.000000287 0.000000235 29 1 -0.000000705 -0.000000598 -0.000000464 30 1 -0.000000819 -0.000000079 0.000000295 31 1 0.000000245 -0.000000400 -0.000000257 32 1 0.000000385 0.000001103 0.000000043 33 1 0.000000628 0.000000490 0.000000293 34 1 -0.000000177 0.000000640 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005585 RMS 0.000001564 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004865 RMS 0.000000943 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 --- 0.00086 0.00101 0.00148 0.00160 0.00230 Eigenvalues --- 0.00275 0.00279 0.00507 0.00769 0.01415 Eigenvalues --- 0.01608 0.01789 0.01949 0.02073 0.02599 Eigenvalues --- 0.02727 0.02736 0.03036 0.03666 0.04055 Eigenvalues --- 0.04385 0.04592 0.04643 0.05704 0.05804 Eigenvalues --- 0.05832 0.05857 0.05935 0.06105 0.06107 Eigenvalues --- 0.06259 0.07779 0.07896 0.10361 0.11568 Eigenvalues --- 0.12368 0.12387 0.12399 0.12478 0.12609 Eigenvalues --- 0.12806 0.12923 0.13398 0.13580 0.13817 Eigenvalues --- 0.14377 0.14554 0.14705 0.14810 0.14826 Eigenvalues --- 0.14937 0.15487 0.16483 0.17302 0.18001 Eigenvalues --- 0.20103 0.20315 0.20852 0.21317 0.22244 Eigenvalues --- 0.25620 0.25736 0.26372 0.27744 0.30760 Eigenvalues --- 0.30847 0.31764 0.31823 0.32363 0.32462 Eigenvalues --- 0.32773 0.32869 0.32911 0.33278 0.33454 Eigenvalues --- 0.33489 0.33801 0.33987 0.34026 0.34073 Eigenvalues --- 0.34457 0.34612 0.34663 0.34857 0.34954 Eigenvalues --- 0.35349 0.35624 0.35842 0.36226 0.36666 Eigenvalues --- 0.36942 0.41482 0.59485 0.60671 0.63221 Eigenvalues --- 0.80811 Angle between quadratic step and forces= 75.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024415 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85509 -0.00000 0.00000 -0.00000 -0.00000 2.85508 R2 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 R3 2.07726 -0.00000 0.00000 -0.00000 -0.00000 2.07726 R4 2.07720 0.00000 0.00000 0.00000 0.00000 2.07720 R5 2.53659 0.00000 0.00000 0.00000 0.00000 2.53660 R6 2.85250 0.00000 0.00000 -0.00000 -0.00000 2.85250 R7 2.84349 0.00000 0.00000 0.00000 0.00000 2.84349 R8 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R9 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R10 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 R11 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R12 2.85931 0.00000 0.00000 0.00001 0.00001 2.85932 R13 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 R14 2.07010 0.00000 0.00000 0.00000 0.00000 2.07011 R15 2.56395 -0.00000 0.00000 -0.00000 -0.00000 2.56395 R16 2.84793 -0.00000 0.00000 -0.00001 -0.00001 2.84792 R17 2.73231 -0.00000 0.00000 -0.00000 -0.00000 2.73231 R18 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R19 2.56813 0.00000 0.00000 0.00000 0.00000 2.56813 R20 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R21 2.79425 0.00000 0.00000 0.00001 0.00001 2.79426 R22 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R23 2.87941 0.00000 0.00000 0.00001 0.00001 2.87941 R24 2.31866 -0.00000 0.00000 -0.00001 -0.00001 2.31866 R25 2.06276 -0.00000 0.00000 -0.00000 -0.00000 2.06275 R26 2.07415 -0.00000 0.00000 -0.00000 -0.00000 2.07414 R27 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 R28 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R29 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 R30 2.07754 0.00000 0.00000 -0.00000 -0.00000 2.07754 R31 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 R33 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A1 1.95422 -0.00000 0.00000 -0.00000 -0.00000 1.95422 A2 1.93918 -0.00000 0.00000 -0.00000 -0.00000 1.93917 A3 1.93923 0.00000 0.00000 0.00001 0.00001 1.93923 A4 1.88583 0.00000 0.00000 -0.00000 -0.00000 1.88583 A5 1.88533 -0.00000 0.00000 -0.00000 -0.00000 1.88533 A6 1.85615 -0.00000 0.00000 -0.00000 -0.00000 1.85615 A7 2.10595 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A8 1.99502 -0.00000 0.00000 -0.00000 -0.00000 1.99502 A9 2.18221 0.00000 0.00000 0.00000 0.00000 2.18221 A10 2.24712 0.00000 0.00000 -0.00000 -0.00000 2.24712 A11 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 A12 1.99269 -0.00000 0.00000 0.00000 0.00000 1.99269 A13 1.95611 -0.00000 0.00000 0.00000 0.00000 1.95611 A14 1.91136 0.00000 0.00000 0.00001 0.00001 1.91136 A15 1.94550 0.00000 0.00000 0.00000 0.00000 1.94551 A16 1.88306 0.00000 0.00000 0.00000 0.00000 1.88306 A17 1.91031 -0.00000 0.00000 -0.00001 -0.00001 1.91030 A18 1.85366 -0.00000 0.00000 -0.00001 -0.00001 1.85366 A19 1.97031 -0.00000 0.00000 -0.00001 -0.00001 1.97030 A20 1.88957 -0.00000 0.00000 -0.00000 -0.00000 1.88957 A21 1.89673 0.00000 0.00000 0.00002 0.00002 1.89675 A22 1.90616 0.00000 0.00000 0.00001 0.00001 1.90617 A23 1.94336 -0.00000 0.00000 -0.00001 -0.00001 1.94334 A24 1.85333 -0.00000 0.00000 -0.00000 -0.00000 1.85333 A25 2.17733 -0.00000 0.00000 -0.00003 -0.00003 2.17730 A26 2.01342 0.00000 0.00000 0.00001 0.00001 2.01343 A27 2.09219 0.00000 0.00000 0.00002 0.00002 2.09221 A28 2.18540 -0.00000 0.00000 -0.00002 -0.00002 2.18538 A29 2.07760 0.00000 0.00000 0.00001 0.00001 2.07761 A30 2.02017 0.00000 0.00000 0.00001 0.00001 2.02018 A31 2.22329 0.00000 0.00000 0.00000 0.00000 2.22329 A32 2.03824 -0.00000 0.00000 -0.00001 -0.00001 2.03823 A33 2.02166 0.00000 0.00000 0.00001 0.00001 2.02167 A34 2.21642 -0.00000 0.00000 -0.00001 -0.00001 2.21641 A35 2.05266 0.00000 0.00000 0.00001 0.00001 2.05267 A36 2.01410 0.00000 0.00000 -0.00000 -0.00000 2.01410 A37 2.01462 -0.00000 0.00000 -0.00001 -0.00001 2.01461 A38 2.16638 0.00000 0.00000 0.00001 0.00001 2.16639 A39 2.10218 0.00000 0.00000 0.00001 0.00001 2.10219 A40 1.91303 0.00000 0.00000 0.00001 0.00001 1.91303 A41 1.93083 -0.00000 0.00000 0.00002 0.00002 1.93085 A42 1.93098 -0.00000 0.00000 -0.00004 -0.00004 1.93094 A43 1.91104 0.00000 0.00000 0.00002 0.00002 1.91106 A44 1.91125 -0.00000 0.00000 -0.00002 -0.00002 1.91123 A45 1.86613 0.00000 0.00000 0.00001 0.00001 1.86614 A46 1.95384 0.00000 0.00000 0.00001 0.00001 1.95385 A47 1.94272 -0.00000 0.00000 -0.00002 -0.00002 1.94270 A48 1.93139 0.00000 0.00000 0.00002 0.00002 1.93142 A49 1.88802 0.00000 0.00000 -0.00001 -0.00001 1.88801 A50 1.89009 -0.00000 0.00000 0.00001 0.00001 1.89009 A51 1.85405 -0.00000 0.00000 -0.00001 -0.00001 1.85404 A52 1.98083 0.00000 0.00000 0.00000 0.00000 1.98083 A53 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A54 1.92957 -0.00000 0.00000 0.00000 0.00000 1.92958 A55 1.88060 -0.00000 0.00000 -0.00000 -0.00000 1.88060 A56 1.88142 -0.00000 0.00000 -0.00000 -0.00000 1.88142 A57 1.85537 -0.00000 0.00000 -0.00000 -0.00000 1.85537 D1 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D2 3.14038 -0.00000 0.00000 -0.00003 -0.00003 3.14035 D3 2.11373 0.00000 0.00000 -0.00001 -0.00001 2.11372 D4 -1.03235 -0.00000 0.00000 -0.00004 -0.00004 -1.03239 D5 -2.10658 0.00000 0.00000 -0.00001 -0.00001 -2.10658 D6 1.03053 -0.00000 0.00000 -0.00004 -0.00004 1.03049 D7 -3.13478 -0.00000 0.00000 -0.00001 -0.00001 -3.13479 D8 -0.00897 -0.00000 0.00000 -0.00001 -0.00001 -0.00898 D9 0.01181 0.00000 0.00000 0.00002 0.00002 0.01183 D10 3.13762 0.00000 0.00000 0.00002 0.00002 3.13764 D11 3.12960 0.00000 0.00000 -0.00001 -0.00001 3.12960 D12 -1.03733 0.00000 0.00000 -0.00001 -0.00001 -1.03734 D13 1.01319 0.00000 0.00000 -0.00001 -0.00001 1.01317 D14 -0.01670 -0.00000 0.00000 -0.00004 -0.00004 -0.01674 D15 2.09955 -0.00000 0.00000 -0.00004 -0.00004 2.09951 D16 -2.13312 -0.00000 0.00000 -0.00004 -0.00004 -2.13316 D17 2.03356 -0.00000 0.00000 -0.00008 -0.00008 2.03348 D18 -2.16048 -0.00000 0.00000 -0.00007 -0.00007 -2.16055 D19 -0.11444 0.00000 0.00000 -0.00007 -0.00007 -0.11451 D20 -1.09262 -0.00000 0.00000 -0.00008 -0.00008 -1.09270 D21 0.99652 -0.00000 0.00000 -0.00007 -0.00007 0.99645 D22 3.04257 -0.00000 0.00000 -0.00007 -0.00007 3.04249 D23 -3.14016 -0.00000 0.00000 0.00002 0.00002 -3.14013 D24 -1.02772 0.00000 0.00000 0.00003 0.00003 -1.02769 D25 0.97811 0.00000 0.00000 0.00003 0.00003 0.97814 D26 1.03741 -0.00000 0.00000 0.00001 0.00001 1.03742 D27 -3.13334 -0.00000 0.00000 0.00002 0.00002 -3.13332 D28 -1.12751 0.00000 0.00000 0.00002 0.00002 -1.12749 D29 -0.97242 -0.00000 0.00000 0.00002 0.00002 -0.97240 D30 1.14002 0.00000 0.00000 0.00003 0.00003 1.14004 D31 -3.13734 0.00000 0.00000 0.00003 0.00003 -3.13731 D32 -1.64212 -0.00000 0.00000 0.00021 0.00021 -1.64191 D33 1.47552 0.00000 0.00000 0.00021 0.00021 1.47573 D34 2.53809 0.00000 0.00000 0.00021 0.00021 2.53829 D35 -0.62746 0.00000 0.00000 0.00021 0.00021 -0.62725 D36 0.49695 0.00000 0.00000 0.00021 0.00021 0.49716 D37 -2.66859 0.00000 0.00000 0.00021 0.00021 -2.66838 D38 -0.02200 -0.00000 0.00000 -0.00000 -0.00000 -0.02200 D39 3.11400 0.00000 0.00000 0.00005 0.00005 3.11405 D40 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D41 -0.00263 0.00000 0.00000 0.00005 0.00005 -0.00259 D42 -3.06703 -0.00000 0.00000 -0.00018 -0.00018 -3.06721 D43 -0.95153 -0.00000 0.00000 -0.00020 -0.00020 -0.95174 D44 1.10596 -0.00000 0.00000 -0.00021 -0.00021 1.10574 D45 0.05187 0.00000 0.00000 -0.00018 -0.00018 0.05169 D46 2.16737 -0.00000 0.00000 -0.00020 -0.00020 2.16716 D47 -2.05833 -0.00000 0.00000 -0.00021 -0.00021 -2.05854 D48 3.11282 0.00000 0.00000 0.00008 0.00008 3.11290 D49 -0.02655 0.00000 0.00000 0.00010 0.00010 -0.02646 D50 -0.02334 -0.00000 0.00000 0.00003 0.00003 -0.02331 D51 3.12047 0.00000 0.00000 0.00005 0.00005 3.12052 D52 -0.00308 -0.00000 0.00000 -0.00006 -0.00006 -0.00314 D53 3.13766 0.00000 0.00000 0.00003 0.00003 3.13769 D54 3.13631 -0.00000 0.00000 -0.00008 -0.00008 3.13623 D55 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D56 3.13631 0.00000 0.00000 0.00024 0.00024 3.13655 D57 -0.00448 0.00000 0.00000 0.00020 0.00020 -0.00428 D58 -0.00444 0.00000 0.00000 0.00015 0.00015 -0.00429 D59 3.13796 0.00000 0.00000 0.00011 0.00011 3.13807 D60 3.14071 -0.00000 0.00000 0.00032 0.00032 3.14103 D61 -1.03343 0.00000 0.00000 0.00036 0.00036 -1.03307 D62 1.03131 0.00000 0.00000 0.00036 0.00036 1.03166 D63 -0.00165 0.00000 0.00000 0.00035 0.00035 -0.00130 D64 2.10740 0.00000 0.00000 0.00040 0.00040 2.10779 D65 -2.11106 0.00000 0.00000 0.00040 0.00040 -2.11066 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001086 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.823518D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 -DE/DX = 0.0 ! ! R2 R(1,32) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0992 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R6 R(2,28) 1.5095 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5047 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0922 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5545 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0993 -DE/DX = 0.0 ! ! R11 R(4,26) 1.0946 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5131 -DE/DX = 0.0 ! ! R13 R(5,23) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,24) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3568 -DE/DX = 0.0 ! ! R16 R(6,19) 1.5071 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4459 -DE/DX = 0.0 ! ! R18 R(7,18) 1.0846 -DE/DX = 0.0 ! ! R19 R(8,9) 1.359 -DE/DX = 0.0 ! ! R20 R(8,17) 1.0893 -DE/DX = 0.0 ! ! R21 R(9,10) 1.4787 -DE/DX = 0.0 ! ! R22 R(9,16) 1.0884 -DE/DX = 0.0 ! ! R23 R(10,11) 1.5237 -DE/DX = 0.0 ! ! R24 R(10,15) 1.227 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0916 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0976 -DE/DX = 0.0 ! ! R27 R(11,14) 1.0976 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0935 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0989 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0994 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0923 -DE/DX = 0.0 ! ! R32 R(28,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(28,31) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,32) 111.9684 -DE/DX = 0.0 ! ! A2 A(2,1,33) 111.1068 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.1094 -DE/DX = 0.0 ! ! A4 A(32,1,33) 108.0501 -DE/DX = 0.0 ! ! A5 A(32,1,34) 108.0217 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.3494 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6619 -DE/DX = 0.0 ! ! A8 A(1,2,28) 114.3064 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.0312 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7507 -DE/DX = 0.0 ! ! A11 A(2,3,27) 117.0712 -DE/DX = 0.0 ! ! A12 A(4,3,27) 114.1727 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.0766 -DE/DX = 0.0 ! ! A14 A(3,4,25) 109.5126 -DE/DX = 0.0 ! ! A15 A(3,4,26) 111.4691 -DE/DX = 0.0 ! ! A16 A(5,4,25) 107.8912 -DE/DX = 0.0 ! ! A17 A(5,4,26) 109.4527 -DE/DX = 0.0 ! ! A18 A(25,4,26) 106.2071 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8905 -DE/DX = 0.0 ! ! A20 A(4,5,23) 108.2643 -DE/DX = 0.0 ! ! A21 A(4,5,24) 108.6749 -DE/DX = 0.0 ! ! A22 A(6,5,23) 109.2149 -DE/DX = 0.0 ! ! A23 A(6,5,24) 111.3461 -DE/DX = 0.0 ! ! A24 A(23,5,24) 106.1878 -DE/DX = 0.0 ! ! A25 A(5,6,7) 124.7517 -DE/DX = 0.0 ! ! A26 A(5,6,19) 115.3607 -DE/DX = 0.0 ! ! A27 A(7,6,19) 119.8735 -DE/DX = 0.0 ! ! A28 A(6,7,8) 125.2143 -DE/DX = 0.0 ! ! A29 A(6,7,18) 119.0378 -DE/DX = 0.0 ! ! A30 A(8,7,18) 115.7472 -DE/DX = 0.0 ! ! A31 A(7,8,9) 127.3849 -DE/DX = 0.0 ! ! A32 A(7,8,17) 116.7824 -DE/DX = 0.0 ! ! A33 A(9,8,17) 115.8327 -DE/DX = 0.0 ! ! A34 A(8,9,10) 126.9914 -DE/DX = 0.0 ! ! A35 A(8,9,16) 117.609 -DE/DX = 0.0 ! ! A36 A(10,9,16) 115.3996 -DE/DX = 0.0 ! ! A37 A(9,10,11) 115.4294 -DE/DX = 0.0 ! ! A38 A(9,10,15) 124.1244 -DE/DX = 0.0 ! ! A39 A(11,10,15) 120.4462 -DE/DX = 0.0 ! ! A40 A(10,11,12) 109.6083 -DE/DX = 0.0 ! ! A41 A(10,11,13) 110.6282 -DE/DX = 0.0 ! ! A42 A(10,11,14) 110.6368 -DE/DX = 0.0 ! ! A43 A(12,11,13) 109.4945 -DE/DX = 0.0 ! ! A44 A(12,11,14) 109.5067 -DE/DX = 0.0 ! ! A45 A(13,11,14) 106.9215 -DE/DX = 0.0 ! ! A46 A(6,19,20) 111.9468 -DE/DX = 0.0 ! ! A47 A(6,19,21) 111.3097 -DE/DX = 0.0 ! ! A48 A(6,19,22) 110.6608 -DE/DX = 0.0 ! ! A49 A(20,19,21) 108.1757 -DE/DX = 0.0 ! ! A50 A(20,19,22) 108.2939 -DE/DX = 0.0 ! ! A51 A(21,19,22) 106.2291 -DE/DX = 0.0 ! ! A52 A(2,28,29) 113.4931 -DE/DX = 0.0 ! ! A53 A(2,28,30) 110.6263 -DE/DX = 0.0 ! ! A54 A(2,28,31) 110.5565 -DE/DX = 0.0 ! ! A55 A(29,28,30) 107.7505 -DE/DX = 0.0 ! ! A56 A(29,28,31) 107.7976 -DE/DX = 0.0 ! ! A57 A(30,28,31) 106.305 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 0.1876 -DE/DX = 0.0 ! ! D2 D(32,1,2,28) 179.9305 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 121.1078 -DE/DX = 0.0 ! ! D4 D(33,1,2,28) -59.1494 -DE/DX = 0.0 ! ! D5 D(34,1,2,3) -120.698 -DE/DX = 0.0 ! ! D6 D(34,1,2,28) 59.0449 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.6095 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) -0.514 -DE/DX = 0.0 ! ! D9 D(28,2,3,4) 0.6766 -DE/DX = 0.0 ! ! D10 D(28,2,3,27) 179.7721 -DE/DX = 0.0 ! ! D11 D(1,2,28,29) 179.3131 -DE/DX = 0.0 ! ! D12 D(1,2,28,30) -59.4348 -DE/DX = 0.0 ! ! D13 D(1,2,28,31) 58.0512 -DE/DX = 0.0 ! ! D14 D(3,2,28,29) -0.957 -DE/DX = 0.0 ! ! D15 D(3,2,28,30) 120.2951 -DE/DX = 0.0 ! ! D16 D(3,2,28,31) -122.2189 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 116.5146 -DE/DX = 0.0 ! ! D18 D(2,3,4,25) -123.7866 -DE/DX = 0.0 ! ! D19 D(2,3,4,26) -6.5567 -DE/DX = 0.0 ! ! D20 D(27,3,4,5) -62.6026 -DE/DX = 0.0 ! ! D21 D(27,3,4,25) 57.0962 -DE/DX = 0.0 ! ! D22 D(27,3,4,26) 174.3261 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -179.9177 -DE/DX = 0.0 ! ! D24 D(3,4,5,23) -58.884 -DE/DX = 0.0 ! ! D25 D(3,4,5,24) 56.0415 -DE/DX = 0.0 ! ! D26 D(25,4,5,6) 59.4393 -DE/DX = 0.0 ! ! D27 D(25,4,5,23) -179.527 -DE/DX = 0.0 ! ! D28 D(25,4,5,24) -64.6015 -DE/DX = 0.0 ! ! D29 D(26,4,5,6) -55.7156 -DE/DX = 0.0 ! ! D30 D(26,4,5,23) 65.3181 -DE/DX = 0.0 ! ! D31 D(26,4,5,24) -179.7564 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -94.0866 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) 84.5411 -DE/DX = 0.0 ! ! D34 D(23,5,6,7) 145.4216 -DE/DX = 0.0 ! ! D35 D(23,5,6,19) -35.9507 -DE/DX = 0.0 ! ! D36 D(24,5,6,7) 28.4731 -DE/DX = 0.0 ! ! D37 D(24,5,6,19) -152.8992 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) -1.2604 -DE/DX = 0.0 ! ! D39 D(5,6,7,18) 178.4191 -DE/DX = 0.0 ! ! D40 D(19,6,7,8) -179.8303 -DE/DX = 0.0 ! ! D41 D(19,6,7,18) -0.1508 -DE/DX = 0.0 ! ! D42 D(5,6,19,20) -175.728 -DE/DX = 0.0 ! ! D43 D(5,6,19,21) -54.5187 -DE/DX = 0.0 ! ! D44 D(5,6,19,22) 63.3666 -DE/DX = 0.0 ! ! D45 D(7,6,19,20) 2.9717 -DE/DX = 0.0 ! ! D46 D(7,6,19,21) 124.181 -DE/DX = 0.0 ! ! D47 D(7,6,19,22) -117.9337 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) 178.3516 -DE/DX = 0.0 ! ! D49 D(6,7,8,17) -1.5215 -DE/DX = 0.0 ! ! D50 D(18,7,8,9) -1.3373 -DE/DX = 0.0 ! ! D51 D(18,7,8,17) 178.7896 -DE/DX = 0.0 ! ! D52 D(7,8,9,10) -0.1765 -DE/DX = 0.0 ! ! D53 D(7,8,9,16) 179.7745 -DE/DX = 0.0 ! ! D54 D(17,8,9,10) 179.6976 -DE/DX = 0.0 ! ! D55 D(17,8,9,16) -0.3514 -DE/DX = 0.0 ! ! D56 D(8,9,10,11) 179.6976 -DE/DX = 0.0 ! ! D57 D(8,9,10,15) -0.2565 -DE/DX = 0.0 ! ! D58 D(16,9,10,11) -0.2543 -DE/DX = 0.0 ! ! D59 D(16,9,10,15) 179.7916 -DE/DX = 0.0 ! ! D60 D(9,10,11,12) 179.9496 -DE/DX = 0.0 ! ! D61 D(9,10,11,13) -59.211 -DE/DX = 0.0 ! ! D62 D(9,10,11,14) 59.0894 -DE/DX = 0.0 ! ! D63 D(15,10,11,12) -0.0945 -DE/DX = 0.0 ! ! D64 D(15,10,11,13) 120.7449 -DE/DX = 0.0 ! ! D65 D(15,10,11,14) -120.9547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119771D+01 0.304426D+01 0.101546D+02 x -0.218989D+00 -0.556615D+00 -0.185667D+01 y 0.594636D-01 0.151141D+00 0.504153D+00 z -0.117601D+01 -0.298913D+01 -0.997065D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.160315D+03 0.237562D+02 0.264324D+02 aniso 0.150192D+03 0.222561D+02 0.247632D+02 xx 0.218600D+03 0.323931D+02 0.360422D+02 yx -0.395838D+01 -0.586572D+00 -0.652649D+00 yy 0.896830D+02 0.132897D+02 0.147867D+02 zx 0.561597D+02 0.832200D+01 0.925948D+01 zy -0.896510D+01 -0.132849D+01 -0.147814D+01 zz 0.172663D+03 0.255860D+02 0.284682D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.17250145 0.01912600 -0.02091578 6 -0.40388428 -0.25085097 -2.80415201 6 1.36924233 0.25167192 -4.54707924 6 1.16942767 0.11446306 -7.38021997 6 1.52955471 2.74311958 -8.64101949 6 1.33145513 2.64580201 -11.49179517 6 3.32284633 2.39742462 -13.08757643 6 5.94181314 2.23611130 -12.32567357 6 7.99100389 1.92877096 -13.84279640 6 8.00045785 1.68247297 -16.62615814 6 10.59697592 1.37016014 -17.83095315 1 10.39522706 1.20393842 -19.87707788 1 11.80961087 2.99259724 -17.38452067 1 11.54872832 -0.31698876 -17.08951835 8 6.09152145 1.71942982 -17.94175314 1 9.83952557 1.85306860 -12.94415758 1 6.33108857 2.37117546 -10.30893645 1 2.97474765 2.29805010 -15.10487732 6 -1.31438612 2.78554824 -12.53617350 1 -1.34646584 2.56465121 -14.59059183 1 -2.53091007 1.32047984 -11.70809220 1 -2.19424636 4.60694666 -12.06231462 1 0.07669184 4.02459884 -7.89901965 1 3.34974594 3.52353581 -8.03836941 1 2.63920912 -1.15439300 -8.11886638 1 -0.64080682 -0.69185632 -7.97335296 1 3.21377687 0.87133986 -3.85893505 6 -3.06109319 -1.11745176 -3.37424938 1 -3.45743522 -1.28250584 -5.39334842 1 -3.43032333 -2.96617404 -2.50337275 1 -4.44723271 0.19750574 -2.56073153 1 2.11517706 0.64758857 0.30955126 1 -1.10777667 1.38511439 0.87906213 1 -0.09883354 -1.78211625 0.97741496 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119771D+01 0.304426D+01 0.101546D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.119771D+01 0.304426D+01 0.101546D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.160315D+03 0.237562D+02 0.264324D+02 aniso 0.150192D+03 0.222561D+02 0.247632D+02 xx 0.196850D+03 0.291702D+02 0.324563D+02 yx -0.269654D+00 -0.399587D-01 -0.444600D-01 yy 0.889905D+02 0.131870D+02 0.146726D+02 zx -0.606794D+02 -0.899177D+01 -0.100047D+02 zy -0.457615D+01 -0.678116D+00 -0.754505D+00 zz 0.195104D+03 0.289115D+02 0.321683D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\Freq\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\c-c pseudoionone C13H20O\\0,1\C,0.0917214009,-0.0102398564,-0. 0063251869\C,0.0618026983,0.0579283408,1.5026856841\C,1.1516926092,-0. 249158048,2.2235366855\C,1.3221920917,-0.2515587092,3.7185542635\C,1.6 251659524,-1.6731053421,4.2697510423\C,1.7981672881,-1.6970484747,5.77 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One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 1 hours 12 minutes 25.7 seconds. Elapsed time: 0 days 0 hours 6 minutes 3.0 seconds. File lengths (MBytes): RWF= 242 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:06:27 2020.