Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485053/Gau-415.inp" -scrdir="/scratch/webmo-13362/485053/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 416. 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-May-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; -------------------------- C15H10O 9-anthraldehyde C1 -------------------------- 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 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 C 9 B11 10 A10 1 D9 0 C 12 B12 9 A11 10 D10 0 C 13 B13 12 A12 9 D11 0 C 8 B14 9 A13 10 D12 0 H 15 B15 8 A14 9 D13 0 H 14 B16 15 A15 8 D14 0 H 13 B17 14 A16 15 D15 0 H 12 B18 9 A17 10 D16 0 C 7 B19 6 A18 1 D17 0 O 20 B20 7 A19 6 D18 0 H 20 B21 7 A20 6 D19 0 H 5 B22 6 A21 1 D20 0 H 4 B23 5 A22 6 D21 0 H 3 B24 4 A23 5 D22 0 H 2 B25 1 A24 6 D23 0 Variables: B1 1.4286 B2 1.36836 B3 1.42048 B4 1.37399 B5 1.4449 B6 1.43002 B7 1.43145 B8 1.44644 B9 1.39666 B10 1.08856 B11 1.42938 B12 1.36737 B13 1.42123 B14 1.43538 B15 1.08383 B16 1.08741 B17 1.08609 B18 1.08739 B19 1.48242 B20 1.23342 B21 1.13789 B22 1.07975 B23 1.0869 B24 1.08641 B25 1.08737 A1 120.85181 A2 119.39146 A3 121.54197 A4 120.15924 A5 119.21013 A6 120.22343 A7 119.19691 A8 120.30822 A9 118.86332 A10 120.15441 A11 121.09446 A12 119.1859 A13 116.12066 A14 120.6504 A15 119.17882 A16 120.03436 A17 118.0591 A18 121.38322 A19 126.43122 A20 115.14206 A21 118.49628 A22 119.15572 A23 120.02633 A24 118.22301 D1 0.22383 D2 -0.21388 D3 -0.02561 D4 -178.99827 D5 -1.81299 D6 1.82052 D7 -179.59311 D8 -0.02668 D9 179.34003 D10 -179.34404 D11 0.76567 D12 177.83486 D13 -176.54669 D14 179.88774 D15 -179.88825 D16 0.38266 D17 175.26195 D18 13.26471 D19 -164.93111 D20 179.33522 D21 179.94022 D22 -179.99364 D23 -179.85962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4286 estimate D2E/DX2 ! ! R2 R(1,6) 1.4449 estimate D2E/DX2 ! ! R3 R(1,10) 1.3967 estimate D2E/DX2 ! ! R4 R(2,3) 1.3684 estimate D2E/DX2 ! ! R5 R(2,26) 1.0874 estimate D2E/DX2 ! ! R6 R(3,4) 1.4205 estimate D2E/DX2 ! ! R7 R(3,25) 1.0864 estimate D2E/DX2 ! ! R8 R(4,5) 1.374 estimate D2E/DX2 ! ! R9 R(4,24) 1.0869 estimate D2E/DX2 ! ! R10 R(5,6) 1.4313 estimate D2E/DX2 ! ! R11 R(5,23) 1.0797 estimate D2E/DX2 ! ! R12 R(6,7) 1.43 estimate D2E/DX2 ! ! R13 R(7,8) 1.4315 estimate D2E/DX2 ! ! R14 R(7,20) 1.4824 estimate D2E/DX2 ! ! R15 R(8,9) 1.4464 estimate D2E/DX2 ! ! R16 R(8,15) 1.4354 estimate D2E/DX2 ! ! R17 R(9,10) 1.3962 estimate D2E/DX2 ! ! R18 R(9,12) 1.4294 estimate D2E/DX2 ! ! R19 R(10,11) 1.0886 estimate D2E/DX2 ! ! R20 R(12,13) 1.3674 estimate D2E/DX2 ! ! R21 R(12,19) 1.0874 estimate D2E/DX2 ! ! R22 R(13,14) 1.4212 estimate D2E/DX2 ! ! R23 R(13,18) 1.0861 estimate D2E/DX2 ! ! R24 R(14,15) 1.3725 estimate D2E/DX2 ! ! R25 R(14,17) 1.0874 estimate D2E/DX2 ! ! R26 R(15,16) 1.0838 estimate D2E/DX2 ! ! R27 R(20,21) 1.2334 estimate D2E/DX2 ! ! R28 R(20,22) 1.1379 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1592 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.3082 estimate D2E/DX2 ! ! A3 A(6,1,10) 119.5311 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8518 estimate D2E/DX2 ! ! A5 A(1,2,26) 118.223 estimate D2E/DX2 ! ! A6 A(3,2,26) 120.925 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3915 estimate D2E/DX2 ! ! A8 A(2,3,25) 120.5818 estimate D2E/DX2 ! ! A9 A(4,3,25) 120.0263 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.542 estimate D2E/DX2 ! ! A11 A(3,4,24) 119.3023 estimate D2E/DX2 ! ! A12 A(5,4,24) 119.1557 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1378 estimate D2E/DX2 ! ! A14 A(4,5,23) 120.3603 estimate D2E/DX2 ! ! A15 A(6,5,23) 118.4963 estimate D2E/DX2 ! ! A16 A(1,6,5) 116.9171 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.2101 estimate D2E/DX2 ! ! A18 A(5,6,7) 123.8613 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.2234 estimate D2E/DX2 ! ! A20 A(6,7,20) 121.3832 estimate D2E/DX2 ! ! A21 A(8,7,20) 118.3308 estimate D2E/DX2 ! ! A22 A(7,8,9) 119.1969 estimate D2E/DX2 ! ! A23 A(7,8,15) 124.6617 estimate D2E/DX2 ! ! A24 A(9,8,15) 116.1207 estimate D2E/DX2 ! ! A25 A(8,9,10) 119.4485 estimate D2E/DX2 ! ! A26 A(8,9,12) 120.397 estimate D2E/DX2 ! ! A27 A(10,9,12) 120.1544 estimate D2E/DX2 ! ! A28 A(1,10,9) 122.3614 estimate D2E/DX2 ! ! A29 A(1,10,11) 118.8633 estimate D2E/DX2 ! ! A30 A(9,10,11) 118.7747 estimate D2E/DX2 ! ! A31 A(9,12,13) 121.0945 estimate D2E/DX2 ! ! A32 A(9,12,19) 118.0591 estimate D2E/DX2 ! ! A33 A(13,12,19) 120.8459 estimate D2E/DX2 ! ! A34 A(12,13,14) 119.1859 estimate D2E/DX2 ! ! A35 A(12,13,18) 120.776 estimate D2E/DX2 ! ! A36 A(14,13,18) 120.0344 estimate D2E/DX2 ! ! A37 A(13,14,15) 121.3709 estimate D2E/DX2 ! ! A38 A(13,14,17) 119.4435 estimate D2E/DX2 ! ! A39 A(15,14,17) 119.1788 estimate D2E/DX2 ! ! A40 A(8,15,14) 121.7861 estimate D2E/DX2 ! ! A41 A(8,15,16) 120.6504 estimate D2E/DX2 ! ! A42 A(14,15,16) 117.5553 estimate D2E/DX2 ! ! A43 A(7,20,21) 126.4312 estimate D2E/DX2 ! ! A44 A(7,20,22) 115.1421 estimate D2E/DX2 ! ! A45 A(21,20,22) 118.4032 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0256 estimate D2E/DX2 ! ! D2 D(6,1,2,26) -179.8596 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -179.5931 estimate D2E/DX2 ! ! D4 D(10,1,2,26) 0.5729 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1823 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -178.9983 estimate D2E/DX2 ! ! D7 D(10,1,6,5) 179.3886 estimate D2E/DX2 ! ! D8 D(10,1,6,7) 0.5726 estimate D2E/DX2 ! ! D9 D(2,1,10,9) -179.7509 estimate D2E/DX2 ! ! D10 D(2,1,10,11) -0.0267 estimate D2E/DX2 ! ! D11 D(6,1,10,9) 0.6789 estimate D2E/DX2 ! ! D12 D(6,1,10,11) -179.5969 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.2238 estimate D2E/DX2 ! ! D14 D(1,2,3,25) -179.9977 estimate D2E/DX2 ! ! D15 D(26,2,3,4) -179.9467 estimate D2E/DX2 ! ! D16 D(26,2,3,25) -0.1681 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.2139 estimate D2E/DX2 ! ! D18 D(2,3,4,24) 179.8435 estimate D2E/DX2 ! ! D19 D(25,3,4,5) -179.9936 estimate D2E/DX2 ! ! D20 D(25,3,4,24) 0.0638 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0025 estimate D2E/DX2 ! ! D22 D(3,4,5,23) -179.1263 estimate D2E/DX2 ! ! D23 D(24,4,5,6) 179.9402 estimate D2E/DX2 ! ! D24 D(24,4,5,23) 0.8163 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.1954 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 178.9508 estimate D2E/DX2 ! ! D27 D(23,5,6,1) 179.3352 estimate D2E/DX2 ! ! D28 D(23,5,6,7) -1.9093 estimate D2E/DX2 ! ! D29 D(1,6,7,8) -1.813 estimate D2E/DX2 ! ! D30 D(1,6,7,20) 175.2619 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 179.4584 estimate D2E/DX2 ! ! D32 D(5,6,7,20) -3.4667 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 1.8205 estimate D2E/DX2 ! ! D34 D(6,7,8,15) -176.4572 estimate D2E/DX2 ! ! D35 D(20,7,8,9) -175.3426 estimate D2E/DX2 ! ! D36 D(20,7,8,15) 6.3797 estimate D2E/DX2 ! ! D37 D(6,7,20,21) 13.2647 estimate D2E/DX2 ! ! D38 D(6,7,20,22) -164.9311 estimate D2E/DX2 ! ! D39 D(8,7,20,21) -169.6066 estimate D2E/DX2 ! ! D40 D(8,7,20,22) 12.1975 estimate D2E/DX2 ! ! D41 D(7,8,9,10) -0.5874 estimate D2E/DX2 ! ! D42 D(7,8,9,12) 179.4021 estimate D2E/DX2 ! ! D43 D(15,8,9,10) 177.8349 estimate D2E/DX2 ! ! D44 D(15,8,9,12) -2.1757 estimate D2E/DX2 ! ! D45 D(7,8,15,14) -179.2905 estimate D2E/DX2 ! ! D46 D(7,8,15,16) 1.7788 estimate D2E/DX2 ! ! D47 D(9,8,15,14) 2.3839 estimate D2E/DX2 ! ! D48 D(9,8,15,16) -176.5467 estimate D2E/DX2 ! ! D49 D(8,9,10,1) -0.6705 estimate D2E/DX2 ! ! D50 D(8,9,10,11) 179.6051 estimate D2E/DX2 ! ! D51 D(12,9,10,1) 179.34 estimate D2E/DX2 ! ! D52 D(12,9,10,11) -0.3844 estimate D2E/DX2 ! ! D53 D(8,9,12,13) 0.6666 estimate D2E/DX2 ! ! D54 D(8,9,12,19) -179.6067 estimate D2E/DX2 ! ! D55 D(10,9,12,13) -179.344 estimate D2E/DX2 ! ! D56 D(10,9,12,19) 0.3827 estimate D2E/DX2 ! ! D57 D(9,12,13,14) 0.7657 estimate D2E/DX2 ! ! D58 D(9,12,13,18) -179.9414 estimate D2E/DX2 ! ! D59 D(19,12,13,14) -178.9534 estimate D2E/DX2 ! ! D60 D(19,12,13,18) 0.3395 estimate D2E/DX2 ! ! D61 D(12,13,14,15) -0.59 estimate D2E/DX2 ! ! D62 D(12,13,14,17) 178.4583 estimate D2E/DX2 ! ! D63 D(18,13,14,15) -179.8882 estimate D2E/DX2 ! ! D64 D(18,13,14,17) -0.84 estimate D2E/DX2 ! ! D65 D(13,14,15,8) -1.0615 estimate D2E/DX2 ! ! D66 D(13,14,15,16) 177.9008 estimate D2E/DX2 ! ! D67 D(17,14,15,8) 179.8877 estimate D2E/DX2 ! ! D68 D(17,14,15,16) -1.1499 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= 151 maximum allowed number of steps= 156. 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 1.428603 3 6 0 1.174734 0.000000 2.130326 4 6 0 2.407903 0.004835 1.425325 5 6 0 2.450715 0.005156 0.052004 6 6 0 1.249307 0.000558 -0.725924 7 6 0 1.225706 0.022369 -2.155581 8 6 0 -0.022554 0.004229 -2.855987 9 6 0 -1.255802 0.003791 -2.100142 10 6 0 -1.205737 0.008563 -0.704826 11 1 0 -2.140472 0.014757 -0.146970 12 6 0 -2.516698 -0.001252 -2.773372 13 6 0 -2.588147 -0.019377 -4.138756 14 6 0 -1.385434 -0.049950 -4.895350 15 6 0 -0.156608 -0.049545 -4.284080 16 1 0 0.719457 -0.108948 -4.919434 17 1 0 -1.437609 -0.089918 -5.980771 18 1 0 -3.549047 -0.022173 -4.644981 19 1 0 -3.419864 0.005179 -2.167849 20 6 0 2.474846 0.128466 -2.946765 21 8 0 3.624121 -0.021239 -2.524762 22 1 0 2.331831 0.404437 -4.041378 23 1 0 3.398881 -0.005336 -0.464447 24 1 0 3.340129 0.007417 1.984166 25 1 0 1.169615 -0.000038 3.216720 26 1 0 -0.958092 -0.002776 1.942825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428603 0.000000 3 C 2.432753 1.368362 0.000000 4 C 2.798137 2.407910 1.420477 0.000000 5 C 2.451272 2.810882 2.438765 1.373988 0.000000 6 C 1.444899 2.490534 2.857224 2.443407 1.431285 7 C 2.479795 3.788038 4.286268 3.771045 2.524752 8 C 2.856079 4.284652 5.128043 4.923083 3.817522 9 C 2.446967 3.745543 4.878972 5.084451 4.286024 10 C 1.396659 2.450591 3.701999 4.194753 3.733959 11 H 2.145563 2.657870 4.022050 4.812476 4.595507 12 C 3.745046 4.897997 6.137828 6.471537 5.714717 13 C 4.881412 6.139574 7.311705 7.477974 6.553869 14 C 5.087865 6.474126 7.477772 7.371793 6.260622 15 C 4.287228 5.715045 6.551300 6.259151 5.059916 16 H 4.972958 6.389606 7.065285 6.566563 5.265498 17 H 6.151783 7.548089 8.521873 8.345490 7.177916 18 H 5.845689 7.034533 8.259502 8.504975 7.619683 19 H 4.049082 4.962858 6.291634 6.846441 6.276260 20 C 3.850297 5.028440 5.242484 4.374349 3.001400 21 O 4.416914 5.363190 5.260208 4.133165 2.831484 22 H 4.683348 5.960009 6.292247 5.481816 4.114528 23 H 3.430471 3.890509 3.417558 2.133865 1.079745 24 H 3.885027 3.386026 2.170335 1.086902 2.127044 25 H 3.422760 2.136670 1.086406 2.177723 3.414187 26 H 2.166222 1.087369 2.141053 3.405552 3.898106 6 7 8 9 10 6 C 0.000000 7 C 1.430017 0.000000 8 C 2.480889 1.431450 0.000000 9 C 2.857280 2.482196 1.446445 0.000000 10 C 2.455148 2.831394 2.455084 1.396222 0.000000 11 H 3.438894 3.919914 3.438671 2.144211 1.088564 12 C 4.286588 3.793127 2.495519 1.429380 2.449000 13 C 5.135549 4.298860 2.868505 2.435494 3.701853 14 C 4.932395 3.785448 2.453442 2.798729 4.194784 15 C 3.826170 2.538990 1.435379 2.445539 3.730296 16 H 4.228268 2.812901 2.195723 3.444236 4.634986 17 H 5.902637 4.662396 3.431548 3.886016 5.281957 18 H 6.195460 5.384920 3.954409 3.425764 4.584416 19 H 4.886749 4.645617 3.466302 2.165121 2.653828 20 C 2.539771 1.482424 2.502135 3.827538 4.311306 21 O 2.979268 2.427054 3.661775 4.898426 5.161452 22 H 3.511013 2.219397 2.666168 4.098784 4.878903 23 H 2.165427 2.753796 4.174418 4.933726 4.610909 24 H 3.422890 4.648496 5.893618 6.148509 5.281627 25 H 3.943450 5.372640 6.188623 5.843944 4.584855 26 H 3.463357 4.643978 4.889159 4.053918 2.659232 11 12 13 14 15 11 H 0.000000 12 C 2.653260 0.000000 13 C 4.016956 1.367372 0.000000 14 C 4.808470 2.405186 1.421228 0.000000 15 C 4.588631 2.802606 2.436065 1.372466 0.000000 16 H 5.565151 3.884569 3.399665 2.105855 1.083832 17 H 5.876922 3.385218 2.172955 1.087409 2.126348 18 H 4.713549 2.137545 1.086094 2.178229 3.411692 19 H 2.391837 1.087386 2.139353 3.403117 3.889764 20 C 5.399346 4.996239 5.203518 4.327884 2.957135 21 O 6.235842 6.145882 6.418508 5.542215 4.170121 22 H 5.943043 5.027988 4.939159 3.841067 2.541128 23 H 5.548480 6.350215 7.024617 6.521085 5.218529 24 H 5.880373 7.545640 8.522638 8.346375 7.177836 25 H 4.719249 7.033500 8.259793 8.505084 7.617304 26 H 2.401162 4.967069 6.296268 6.851678 6.278448 16 17 18 19 20 16 H 0.000000 17 H 2.404108 0.000000 18 H 4.278198 2.499419 0.000000 19 H 4.971742 4.298459 2.480649 0.000000 20 C 2.651260 4.955824 6.260505 5.947227 0.000000 21 O 3.765530 6.129423 7.479951 7.053070 1.233422 22 H 1.906383 4.267823 5.927147 6.062303 1.137890 23 H 5.199707 7.336799 8.108690 7.028297 2.652102 24 H 7.385198 9.288514 9.560713 7.933268 5.007739 25 H 8.149325 9.560311 9.169111 7.075092 6.301483 26 H 7.065128 7.938571 7.079027 4.791454 5.975816 21 22 23 24 25 21 O 0.000000 22 H 2.037483 0.000000 23 H 2.072652 3.755123 0.000000 24 H 4.517954 6.122212 2.449351 0.000000 25 H 6.244171 7.361680 4.303562 2.496072 0.000000 26 H 6.399715 6.841060 4.977768 4.298432 2.479909 26 26 H 0.000000 Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096339 -1.195835 0.000038 2 6 0 2.274597 -2.003680 0.000527 3 6 0 3.517619 -1.431647 -0.008896 4 6 0 3.633492 -0.015915 -0.014446 5 6 0 2.525039 0.795980 -0.014948 6 6 0 1.204061 0.245009 -0.009929 7 6 0 0.011684 1.034137 0.011586 8 6 0 -1.271908 0.400594 0.003475 9 6 0 -1.345872 -1.043924 0.013440 10 6 0 -0.166737 -1.791623 0.018278 11 1 0 -0.235168 -2.877942 0.032352 12 6 0 -2.614139 -1.703165 0.018539 13 6 0 -3.780737 -0.990122 0.000535 14 6 0 -3.724792 0.429420 -0.040189 15 6 0 -2.525783 1.097217 -0.049683 16 1 0 -2.554677 2.178601 -0.116509 17 1 0 -4.649685 0.999893 -0.080098 18 1 0 -4.741617 -1.496368 0.005469 19 1 0 -2.625403 -2.790401 0.032606 20 6 0 0.065950 2.512482 0.107133 21 8 0 1.063219 3.220650 -0.051876 22 1 0 -0.916510 3.015440 0.383897 23 1 0 2.635195 1.869933 -0.033415 24 1 0 4.621554 0.436928 -0.019341 25 1 0 4.410742 -2.050202 -0.008520 26 1 0 2.156932 -3.084651 0.005809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9705022 0.4411143 0.3034243 Standard basis: 6-31G(d) (6D, 7F) There are 260 symmetry adapted cartesian basis functions of A symmetry. There are 260 symmetry adapted basis functions of A symmetry. 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 963.6541897478 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 260 RedAO= T EigKep= 1.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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) = -652.844796457 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13792 -10.27239 -10.22045 -10.21382 -10.21126 Alpha occ. eigenvalues -- -10.21034 -10.20887 -10.20875 -10.20428 -10.20350 Alpha occ. eigenvalues -- -10.20157 -10.20122 -10.19904 -10.19718 -10.19602 Alpha occ. eigenvalues -- -10.18496 -1.02605 -0.89002 -0.85695 -0.80981 Alpha occ. eigenvalues -- -0.79801 -0.75796 -0.74750 -0.71825 -0.66174 Alpha occ. eigenvalues -- -0.63794 -0.62430 -0.59802 -0.56780 -0.54482 Alpha occ. eigenvalues -- -0.53084 -0.50412 -0.47485 -0.47114 -0.46708 Alpha occ. eigenvalues -- -0.45450 -0.44264 -0.42265 -0.41874 -0.41378 Alpha occ. eigenvalues -- -0.40742 -0.39881 -0.38597 -0.37596 -0.36802 Alpha occ. eigenvalues -- -0.35345 -0.34667 -0.34260 -0.31040 -0.30072 Alpha occ. eigenvalues -- -0.26270 -0.24954 -0.24215 -0.20660 Alpha virt. eigenvalues -- -0.08821 -0.02286 -0.02121 0.00002 0.05188 Alpha virt. eigenvalues -- 0.07201 0.08696 0.09605 0.10787 0.12652 Alpha virt. eigenvalues -- 0.14661 0.15097 0.15872 0.16796 0.18024 Alpha virt. eigenvalues -- 0.19615 0.21452 0.22434 0.22477 0.24085 Alpha virt. eigenvalues -- 0.26186 0.27294 0.29069 0.30348 0.31104 Alpha virt. eigenvalues -- 0.31727 0.33375 0.35851 0.38595 0.41005 Alpha virt. eigenvalues -- 0.45075 0.46858 0.48520 0.49244 0.49524 Alpha virt. eigenvalues -- 0.51939 0.52221 0.53109 0.54062 0.54186 Alpha virt. eigenvalues -- 0.55071 0.55509 0.56339 0.57076 0.57546 Alpha virt. eigenvalues -- 0.58349 0.59087 0.59303 0.59572 0.60465 Alpha virt. eigenvalues -- 0.60860 0.61752 0.62050 0.62214 0.62618 Alpha virt. eigenvalues -- 0.63188 0.64403 0.67067 0.67451 0.67934 Alpha virt. eigenvalues -- 0.72518 0.72537 0.74230 0.79679 0.80868 Alpha virt. eigenvalues -- 0.81785 0.82263 0.82788 0.83086 0.83165 Alpha virt. eigenvalues -- 0.84955 0.85952 0.87909 0.88446 0.88813 Alpha virt. eigenvalues -- 0.91236 0.91326 0.92330 0.93554 0.95138 Alpha virt. eigenvalues -- 0.96322 0.97680 0.99312 1.01902 1.02157 Alpha virt. eigenvalues -- 1.03278 1.05600 1.05784 1.09042 1.10867 Alpha virt. eigenvalues -- 1.13197 1.15106 1.16884 1.18438 1.19848 Alpha virt. eigenvalues -- 1.22019 1.23234 1.24503 1.25688 1.30700 Alpha virt. eigenvalues -- 1.31706 1.33025 1.35698 1.38260 1.39572 Alpha virt. eigenvalues -- 1.43032 1.43123 1.45095 1.45653 1.46471 Alpha virt. eigenvalues -- 1.47988 1.48109 1.48239 1.49347 1.49872 Alpha virt. eigenvalues -- 1.51627 1.53139 1.57106 1.60013 1.66044 Alpha virt. eigenvalues -- 1.71111 1.71730 1.73621 1.74017 1.77628 Alpha virt. eigenvalues -- 1.79761 1.81595 1.82244 1.84602 1.86985 Alpha virt. eigenvalues -- 1.89684 1.89819 1.90627 1.91138 1.92295 Alpha virt. eigenvalues -- 1.92551 1.94182 1.95801 1.96437 1.99518 Alpha virt. eigenvalues -- 2.00905 2.04766 2.05650 2.07894 2.09904 Alpha virt. eigenvalues -- 2.11495 2.13289 2.14673 2.17316 2.20760 Alpha virt. eigenvalues -- 2.21097 2.22858 2.23420 2.26031 2.26498 Alpha virt. eigenvalues -- 2.30185 2.31023 2.32109 2.35377 2.35765 Alpha virt. eigenvalues -- 2.37899 2.40201 2.41719 2.46128 2.49674 Alpha virt. eigenvalues -- 2.55306 2.59107 2.59714 2.64520 2.65178 Alpha virt. eigenvalues -- 2.65673 2.65823 2.66767 2.67388 2.72679 Alpha virt. eigenvalues -- 2.72945 2.74889 2.80949 2.82269 2.83899 Alpha virt. eigenvalues -- 2.87808 2.92394 2.93530 2.97399 3.00540 Alpha virt. eigenvalues -- 3.11019 3.18722 3.28994 3.44598 3.47576 Alpha virt. eigenvalues -- 3.96723 4.05181 4.07614 4.09274 4.09911 Alpha virt. eigenvalues -- 4.11460 4.12547 4.16486 4.23042 4.28587 Alpha virt. eigenvalues -- 4.32709 4.34361 4.43665 4.48650 4.64863 Alpha virt. eigenvalues -- 4.86311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.793768 0.437535 -0.003479 -0.038816 -0.049019 0.427559 2 C 0.437535 5.072753 0.529244 -0.021144 -0.065578 -0.025707 3 C -0.003479 0.529244 4.908489 0.473684 -0.016775 -0.037598 4 C -0.038816 -0.021144 0.473684 4.938077 0.495762 -0.007896 5 C -0.049019 -0.065578 -0.016775 0.495762 5.152844 0.462367 6 C 0.427559 -0.025707 -0.037598 -0.007896 0.462367 4.889367 7 C -0.001614 0.013921 -0.000937 0.008490 -0.086715 0.359857 8 C -0.049467 0.000229 0.000011 -0.000194 0.011011 -0.006034 9 C 0.023011 0.007305 -0.000340 0.000048 -0.001105 -0.045636 10 C 0.370250 -0.080647 0.008392 -0.000791 0.016705 -0.014083 11 H -0.040796 -0.007252 0.000215 0.000022 -0.000232 0.003792 12 C 0.007546 -0.000279 0.000002 0.000000 -0.000008 -0.000021 13 C -0.000342 0.000002 -0.000000 -0.000000 0.000000 0.000022 14 C 0.000038 0.000000 -0.000000 -0.000000 0.000001 -0.000158 15 C -0.001101 -0.000005 0.000000 0.000000 -0.000044 0.009853 16 H 0.000018 0.000000 -0.000000 0.000000 0.000000 -0.000211 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 18 H 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 19 H 0.000365 -0.000005 -0.000000 -0.000000 -0.000000 0.000005 20 C 0.006759 -0.000094 -0.000016 0.000496 -0.014616 -0.060735 21 O -0.000006 0.000000 -0.000008 0.001267 -0.012694 -0.016873 22 H -0.000095 0.000001 -0.000000 0.000016 0.000236 0.002935 23 H 0.005230 0.000335 0.004012 -0.041104 0.336935 -0.021969 24 H 0.000945 0.004342 -0.042991 0.360044 -0.036275 0.002724 25 H 0.002717 -0.036127 0.357583 -0.039905 0.003763 0.000902 26 H -0.044224 0.356693 -0.044444 0.004658 0.000277 0.004306 7 8 9 10 11 12 1 C -0.001614 -0.049467 0.023011 0.370250 -0.040796 0.007546 2 C 0.013921 0.000229 0.007305 -0.080647 -0.007252 -0.000279 3 C -0.000937 0.000011 -0.000340 0.008392 0.000215 0.000002 4 C 0.008490 -0.000194 0.000048 -0.000791 0.000022 0.000000 5 C -0.086715 0.011011 -0.001105 0.016705 -0.000232 -0.000008 6 C 0.359857 -0.006034 -0.045636 -0.014083 0.003792 -0.000021 7 C 5.520132 0.293456 0.005357 -0.107555 0.000723 0.013269 8 C 0.293456 4.941279 0.439077 -0.016670 0.003926 -0.028925 9 C 0.005357 0.439077 4.761063 0.379132 -0.041748 0.441438 10 C -0.107555 -0.016670 0.379132 5.458228 0.347747 -0.078302 11 H 0.000723 0.003926 -0.041748 0.347747 0.586749 -0.007349 12 C 0.013269 -0.028925 0.441438 -0.078302 -0.007349 5.061983 13 C -0.000719 -0.036820 -0.005631 0.008278 0.000216 0.532979 14 C 0.007085 -0.008465 -0.033259 -0.000563 0.000023 -0.023739 15 C -0.088270 0.439970 -0.047365 0.016232 -0.000224 -0.064730 16 H -0.012089 -0.033362 0.004056 -0.000189 0.000002 0.000603 17 H -0.000187 0.002897 0.000950 0.000007 0.000000 0.004278 18 H 0.000015 0.000980 0.002510 -0.000215 -0.000017 -0.035530 19 H -0.000140 0.004447 -0.043349 -0.008866 0.007042 0.356712 20 C 0.286760 -0.037750 0.005948 -0.000502 0.000011 -0.000113 21 O -0.051623 0.004402 -0.000041 -0.000003 -0.000000 0.000000 22 H -0.109537 0.000878 -0.000107 -0.000012 -0.000000 -0.000004 23 H -0.016103 -0.000193 0.000025 -0.000177 0.000002 0.000000 24 H -0.000182 0.000003 -0.000001 0.000008 -0.000000 0.000000 25 H 0.000017 -0.000001 0.000004 -0.000212 -0.000017 -0.000000 26 H -0.000156 0.000005 0.000375 -0.008837 0.007009 -0.000004 13 14 15 16 17 18 1 C -0.000342 0.000038 -0.001101 0.000018 -0.000000 0.000004 2 C 0.000002 0.000000 -0.000005 0.000000 0.000000 -0.000000 3 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000001 -0.000044 0.000000 -0.000000 0.000000 6 C 0.000022 -0.000158 0.009853 -0.000211 0.000002 -0.000001 7 C -0.000719 0.007085 -0.088270 -0.012089 -0.000187 0.000015 8 C -0.036820 -0.008465 0.439970 -0.033362 0.002897 0.000980 9 C -0.005631 -0.033259 -0.047365 0.004056 0.000950 0.002510 10 C 0.008278 -0.000563 0.016232 -0.000189 0.000007 -0.000215 11 H 0.000216 0.000023 -0.000224 0.000002 0.000000 -0.000017 12 C 0.532979 -0.023739 -0.064730 0.000603 0.004278 -0.035530 13 C 4.905869 0.482042 -0.021904 0.004471 -0.041197 0.357303 14 C 0.482042 4.884453 0.540515 -0.040881 0.358416 -0.039894 15 C -0.021904 0.540515 5.113685 0.349322 -0.036068 0.004181 16 H 0.004471 -0.040881 0.349322 0.580216 -0.005937 -0.000192 17 H -0.041197 0.358416 -0.036068 -0.005937 0.583686 -0.004490 18 H 0.357303 -0.039894 0.004181 -0.000192 -0.004490 0.583382 19 H -0.045062 0.004704 0.000321 0.000018 -0.000190 -0.005318 20 C -0.000000 0.000362 -0.016562 0.003479 0.000005 0.000000 21 O 0.000000 -0.000004 0.000066 0.000010 -0.000000 0.000000 22 H -0.000006 0.000593 -0.000584 0.007334 0.000008 0.000000 23 H -0.000000 0.000000 0.000005 -0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000365 0.006759 -0.000006 -0.000095 0.005230 0.000945 2 C -0.000005 -0.000094 0.000000 0.000001 0.000335 0.004342 3 C -0.000000 -0.000016 -0.000008 -0.000000 0.004012 -0.042991 4 C -0.000000 0.000496 0.001267 0.000016 -0.041104 0.360044 5 C -0.000000 -0.014616 -0.012694 0.000236 0.336935 -0.036275 6 C 0.000005 -0.060735 -0.016873 0.002935 -0.021969 0.002724 7 C -0.000140 0.286760 -0.051623 -0.109537 -0.016103 -0.000182 8 C 0.004447 -0.037750 0.004402 0.000878 -0.000193 0.000003 9 C -0.043349 0.005948 -0.000041 -0.000107 0.000025 -0.000001 10 C -0.008866 -0.000502 -0.000003 -0.000012 -0.000177 0.000008 11 H 0.007042 0.000011 -0.000000 -0.000000 0.000002 -0.000000 12 C 0.356712 -0.000113 0.000000 -0.000004 0.000000 0.000000 13 C -0.045062 -0.000000 0.000000 -0.000006 -0.000000 0.000000 14 C 0.004704 0.000362 -0.000004 0.000593 0.000000 -0.000000 15 C 0.000321 -0.016562 0.000066 -0.000584 0.000005 -0.000000 16 H 0.000018 0.003479 0.000010 0.007334 -0.000000 0.000000 17 H -0.000190 0.000005 -0.000000 0.000008 0.000000 -0.000000 18 H -0.005318 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.593061 0.000001 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000001 4.781097 0.498320 0.353426 0.000154 -0.000001 21 O -0.000000 0.498320 8.025486 -0.050814 0.031963 0.000002 22 H -0.000000 0.353426 -0.050814 0.685717 0.000667 -0.000000 23 H 0.000000 0.000154 0.031963 0.000667 0.511714 -0.004957 24 H -0.000000 -0.000001 0.000002 -0.000000 -0.004957 0.583405 25 H -0.000000 0.000000 0.000000 0.000000 -0.000144 -0.004607 26 H 0.000004 0.000001 -0.000000 -0.000000 0.000013 -0.000189 25 26 1 C 0.002717 -0.044224 2 C -0.036127 0.356693 3 C 0.357583 -0.044444 4 C -0.039905 0.004658 5 C 0.003763 0.000277 6 C 0.000902 0.004306 7 C 0.000017 -0.000156 8 C -0.000001 0.000005 9 C 0.000004 0.000375 10 C -0.000212 -0.008837 11 H -0.000017 0.007009 12 C -0.000000 -0.000004 13 C -0.000000 -0.000000 14 C 0.000000 0.000000 15 C -0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000000 -0.000000 18 H -0.000000 -0.000000 19 H -0.000000 0.000004 20 C 0.000000 0.000001 21 O 0.000000 -0.000000 22 H 0.000000 -0.000000 23 H -0.000144 0.000013 24 H -0.004607 -0.000189 25 H 0.585999 -0.005349 26 H -0.005349 0.596302 Mulliken charges: 1 1 C 0.153217 2 C -0.185522 3 C -0.135045 4 C -0.132716 5 C -0.196842 6 C 0.073226 7 C -0.033255 8 C 0.075311 9 C 0.148283 10 C -0.287356 11 H 0.140155 12 C -0.179808 13 C -0.139503 14 C -0.131268 15 C -0.197294 16 H 0.143332 17 H 0.137821 18 H 0.137283 19 H 0.136251 20 C 0.193574 21 O -0.429451 22 H 0.109348 23 H 0.193594 24 H 0.137729 25 H 0.135379 26 H 0.133559 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153217 2 C -0.051963 3 C 0.000334 4 C 0.005013 5 C -0.003249 6 C 0.073226 7 C -0.033255 8 C 0.075311 9 C 0.148283 10 C -0.147201 12 C -0.043557 13 C -0.002220 14 C 0.006553 15 C -0.053962 20 C 0.302921 21 O -0.429451 Electronic spatial extent (au): = 3456.3616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7008 Y= -3.1695 Z= 0.2033 Tot= 3.6028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6876 YY= -90.7331 ZZ= -95.1287 XY= -6.1310 XZ= 0.2490 YZ= 0.5201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8288 YY= -3.2166 ZZ= -7.6122 XY= -6.1310 XZ= 0.2490 YZ= 0.5201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0265 YYY= -44.2550 ZZZ= -0.1152 XYY= -20.7346 XXY= -5.5011 XXZ= -0.8991 XZZ= 2.4542 YZZ= 8.4006 YYZ= 1.9782 XYZ= 0.8350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2778.8335 YYYY= -1486.6209 ZZZZ= -97.7498 XXXY= -1.7528 XXXZ= 2.5755 YYYX= -62.9699 YYYZ= 3.6182 ZZZX= -0.2166 ZZZY= -0.5567 XXYY= -717.2026 XXZZ= -596.9453 YYZZ= -261.8358 XXYZ= -1.6780 YYXZ= 1.1374 ZZXY= 7.3558 N-N= 9.636541897478D+02 E-N=-3.441695834521D+03 KE= 6.465054942887D+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 -0.000131041 0.000132184 -0.000422900 2 6 0.000135495 -0.000433803 0.000175333 3 6 -0.000233979 0.000309234 -0.000017658 4 6 0.000188666 0.000044709 -0.000203758 5 6 0.000061645 -0.000617160 0.000204557 6 6 0.000597660 0.000545396 -0.000189561 7 6 -0.000138148 0.000670657 -0.003312001 8 6 -0.000370941 -0.001032704 0.000114564 9 6 0.000227357 0.000635869 -0.000155689 10 6 -0.000051464 -0.000140261 0.000162616 11 1 0.000075230 -0.000004813 -0.000026703 12 6 -0.000051075 0.000016309 -0.000135203 13 6 0.000280742 0.000103359 -0.000100935 14 6 -0.000276810 -0.000600841 -0.000292457 15 6 0.001501323 0.000545121 -0.000058760 16 1 -0.000210174 0.000191561 0.001237793 17 1 -0.000096889 0.000073760 0.000506630 18 1 0.000025076 -0.000024020 -0.000029130 19 1 0.000038444 -0.000001295 -0.000056788 20 6 0.011424978 0.001443686 -0.005677674 21 8 -0.015882028 0.002630090 -0.009492743 22 1 0.002936802 -0.004653808 0.017676559 23 1 -0.000067824 0.000228614 0.000090343 24 1 -0.000034342 -0.000090305 0.000033226 25 1 0.000033603 -0.000077315 0.000002286 26 1 0.000017694 0.000105774 -0.000031950 ------------------------------------------------------------------- Cartesian Forces: Max 0.017676559 RMS 0.003353214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018501978 RMS 0.002302985 Search for a local minimum. Step number 1 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00998 0.01002 0.01481 0.01624 0.01637 Eigenvalues --- 0.01651 0.01669 0.01740 0.01777 0.01946 Eigenvalues --- 0.01964 0.01967 0.01975 0.01999 0.02073 Eigenvalues --- 0.02089 0.02136 0.02137 0.02140 0.02187 Eigenvalues --- 0.02190 0.02297 0.02306 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21999 0.22000 Eigenvalues --- 0.22001 0.22491 0.22570 0.23552 0.24457 Eigenvalues --- 0.24533 0.24963 0.24975 0.24993 0.29817 Eigenvalues --- 0.34294 0.34490 0.34979 0.35114 0.35117 Eigenvalues --- 0.35118 0.35173 0.35231 0.35268 0.35535 Eigenvalues --- 0.36025 0.37142 0.38425 0.38775 0.39117 Eigenvalues --- 0.40176 0.40401 0.40654 0.41624 0.41775 Eigenvalues --- 0.44787 0.45761 0.48591 0.48806 0.50257 Eigenvalues --- 0.50463 0.89675 RFO step: Lambda=-1.83217055D-03 EMin= 9.98447922D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01276427 RMS(Int)= 0.00015618 Iteration 2 RMS(Cart)= 0.00018113 RMS(Int)= 0.00002709 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69967 0.00010 0.00000 0.00026 0.00026 2.69993 R2 2.73046 0.00024 0.00000 0.00081 0.00081 2.73128 R3 2.63930 0.00034 0.00000 0.00092 0.00092 2.64023 R4 2.58583 -0.00008 0.00000 -0.00015 -0.00016 2.58567 R5 2.05483 -0.00003 0.00000 -0.00009 -0.00009 2.05474 R6 2.68431 0.00014 0.00000 0.00029 0.00028 2.68460 R7 2.05301 0.00000 0.00000 0.00001 0.00001 2.05302 R8 2.59646 -0.00014 0.00000 -0.00030 -0.00030 2.59616 R9 2.05395 -0.00001 0.00000 -0.00004 -0.00004 2.05391 R10 2.70474 0.00009 0.00000 0.00023 0.00023 2.70497 R11 2.04042 -0.00010 0.00000 -0.00029 -0.00029 2.04013 R12 2.70234 -0.00033 0.00000 -0.00087 -0.00087 2.70147 R13 2.70505 -0.00186 0.00000 -0.00476 -0.00476 2.70028 R14 2.80137 -0.00266 0.00000 -0.00772 -0.00772 2.79366 R15 2.73338 -0.00092 0.00000 -0.00263 -0.00263 2.73075 R16 2.71247 -0.00157 0.00000 -0.00401 -0.00401 2.70846 R17 2.63848 0.00012 0.00000 0.00033 0.00032 2.63880 R18 2.70114 0.00006 0.00000 0.00015 0.00015 2.70129 R19 2.05709 -0.00008 0.00000 -0.00022 -0.00022 2.05686 R20 2.58396 0.00019 0.00000 0.00047 0.00047 2.58443 R21 2.05486 -0.00006 0.00000 -0.00018 -0.00018 2.05468 R22 2.68573 -0.00009 0.00000 -0.00009 -0.00009 2.68564 R23 2.05242 -0.00001 0.00000 -0.00002 -0.00002 2.05240 R24 2.59359 0.00007 0.00000 0.00014 0.00014 2.59372 R25 2.05491 -0.00050 0.00000 -0.00143 -0.00143 2.05348 R26 2.04815 -0.00091 0.00000 -0.00254 -0.00254 2.04561 R27 2.33083 -0.01837 0.00000 -0.02044 -0.02044 2.31039 R28 2.15030 -0.01850 0.00000 -0.06167 -0.06167 2.08863 A1 2.09717 -0.00020 0.00000 -0.00091 -0.00091 2.09627 A2 2.09977 -0.00004 0.00000 -0.00050 -0.00050 2.09927 A3 2.08621 0.00024 0.00000 0.00143 0.00142 2.08764 A4 2.10926 0.00005 0.00000 0.00030 0.00030 2.10957 A5 2.06338 -0.00004 0.00000 -0.00027 -0.00027 2.06311 A6 2.11054 -0.00000 0.00000 -0.00002 -0.00003 2.11051 A7 2.08377 0.00008 0.00000 0.00031 0.00030 2.08408 A8 2.10455 -0.00000 0.00000 0.00007 0.00007 2.10462 A9 2.09485 -0.00007 0.00000 -0.00036 -0.00036 2.09449 A10 2.12131 -0.00001 0.00000 -0.00011 -0.00011 2.12119 A11 2.08222 -0.00004 0.00000 -0.00024 -0.00024 2.08198 A12 2.07966 0.00005 0.00000 0.00035 0.00035 2.08001 A13 2.11425 -0.00005 0.00000 -0.00023 -0.00023 2.11403 A14 2.10068 -0.00002 0.00000 -0.00015 -0.00016 2.10053 A15 2.06815 0.00008 0.00000 0.00044 0.00044 2.06859 A16 2.04059 0.00013 0.00000 0.00066 0.00065 2.04124 A17 2.08061 -0.00074 0.00000 -0.00289 -0.00290 2.07771 A18 2.16179 0.00061 0.00000 0.00239 0.00238 2.16416 A19 2.09829 0.00039 0.00000 0.00109 0.00108 2.09938 A20 2.11854 0.00131 0.00000 0.00557 0.00557 2.12411 A21 2.06526 -0.00170 0.00000 -0.00637 -0.00638 2.05889 A22 2.08038 0.00087 0.00000 0.00302 0.00302 2.08340 A23 2.17576 -0.00193 0.00000 -0.00707 -0.00707 2.16868 A24 2.02669 0.00106 0.00000 0.00423 0.00421 2.03090 A25 2.08477 -0.00052 0.00000 -0.00217 -0.00217 2.08260 A26 2.10132 -0.00047 0.00000 -0.00195 -0.00196 2.09937 A27 2.09709 0.00099 0.00000 0.00412 0.00411 2.10120 A28 2.13561 -0.00024 0.00000 -0.00062 -0.00062 2.13499 A29 2.07456 0.00011 0.00000 0.00020 0.00020 2.07476 A30 2.07301 0.00014 0.00000 0.00040 0.00040 2.07341 A31 2.11350 -0.00022 0.00000 -0.00072 -0.00072 2.11277 A32 2.06052 0.00013 0.00000 0.00052 0.00052 2.06104 A33 2.10916 0.00008 0.00000 0.00019 0.00019 2.10935 A34 2.08019 0.00011 0.00000 0.00097 0.00096 2.08115 A35 2.10794 -0.00002 0.00000 -0.00024 -0.00024 2.10770 A36 2.09499 -0.00009 0.00000 -0.00072 -0.00072 2.09428 A37 2.11832 -0.00020 0.00000 -0.00067 -0.00069 2.11764 A38 2.08468 -0.00002 0.00000 -0.00039 -0.00039 2.08429 A39 2.08006 0.00023 0.00000 0.00115 0.00115 2.08121 A40 2.12557 -0.00028 0.00000 -0.00148 -0.00149 2.12407 A41 2.10575 -0.00076 0.00000 -0.00488 -0.00487 2.10087 A42 2.05173 0.00104 0.00000 0.00627 0.00628 2.05800 A43 2.20664 0.00492 0.00000 0.02239 0.02222 2.22886 A44 2.00961 -0.00178 0.00000 -0.00656 -0.00673 2.00288 A45 2.06653 -0.00313 0.00000 -0.01491 -0.01508 2.05145 D1 -0.00045 0.00004 0.00000 0.00117 0.00118 0.00073 D2 -3.13914 -0.00003 0.00000 -0.00172 -0.00172 -3.14086 D3 -3.13449 -0.00002 0.00000 -0.00187 -0.00187 -3.13636 D4 0.01000 -0.00009 0.00000 -0.00476 -0.00476 0.00524 D5 -0.00318 0.00004 0.00000 0.00265 0.00265 -0.00053 D6 -3.12411 -0.00012 0.00000 -0.00579 -0.00579 -3.12990 D7 3.13092 0.00010 0.00000 0.00566 0.00567 3.13659 D8 0.00999 -0.00006 0.00000 -0.00278 -0.00277 0.00722 D9 -3.13724 0.00012 0.00000 0.00593 0.00593 -3.13132 D10 -0.00047 0.00005 0.00000 0.00281 0.00281 0.00234 D11 0.01185 0.00006 0.00000 0.00292 0.00291 0.01476 D12 -3.13456 -0.00001 0.00000 -0.00021 -0.00021 -3.13477 D13 0.00391 -0.00008 0.00000 -0.00375 -0.00375 0.00015 D14 -3.14155 0.00001 0.00000 0.00029 0.00028 -3.14127 D15 -3.14066 -0.00001 0.00000 -0.00078 -0.00078 -3.14144 D16 -0.00293 0.00008 0.00000 0.00326 0.00326 0.00033 D17 -0.00373 0.00005 0.00000 0.00246 0.00246 -0.00127 D18 3.13886 0.00008 0.00000 0.00348 0.00348 -3.14085 D19 -3.14148 -0.00004 0.00000 -0.00155 -0.00155 3.14015 D20 0.00111 -0.00001 0.00000 -0.00054 -0.00054 0.00058 D21 -0.00004 0.00003 0.00000 0.00152 0.00152 0.00148 D22 -3.12634 -0.00008 0.00000 -0.00344 -0.00343 -3.12978 D23 3.14055 0.00000 0.00000 0.00051 0.00051 3.14106 D24 0.01425 -0.00010 0.00000 -0.00445 -0.00445 0.00980 D25 0.00341 -0.00007 0.00000 -0.00397 -0.00397 -0.00056 D26 3.12328 0.00008 0.00000 0.00484 0.00486 3.12814 D27 3.12999 0.00003 0.00000 0.00090 0.00089 3.13088 D28 -0.03332 0.00019 0.00000 0.00971 0.00972 -0.02360 D29 -0.03164 -0.00004 0.00000 -0.00246 -0.00246 -0.03410 D30 3.05890 0.00003 0.00000 0.00422 0.00425 3.06315 D31 3.13214 -0.00020 0.00000 -0.01150 -0.01150 3.12064 D32 -0.06050 -0.00013 0.00000 -0.00482 -0.00480 -0.06530 D33 0.03177 0.00015 0.00000 0.00755 0.00756 0.03933 D34 -3.07976 -0.00001 0.00000 -0.00003 -0.00002 -3.07978 D35 -3.06031 -0.00000 0.00000 0.00073 0.00076 -3.05955 D36 0.11135 -0.00016 0.00000 -0.00685 -0.00682 0.10453 D37 0.23151 0.00019 0.00000 0.01681 0.01681 0.24833 D38 -2.87859 -0.00025 0.00000 -0.01834 -0.01834 -2.89693 D39 -2.96019 0.00031 0.00000 0.02357 0.02357 -2.93662 D40 0.21289 -0.00012 0.00000 -0.01158 -0.01158 0.20131 D41 -0.01025 -0.00013 0.00000 -0.00737 -0.00737 -0.01762 D42 3.13116 0.00002 0.00000 0.00031 0.00027 3.13143 D43 3.10380 -0.00004 0.00000 -0.00061 -0.00057 3.10323 D44 -0.03797 0.00011 0.00000 0.00706 0.00707 -0.03090 D45 -3.12921 -0.00009 0.00000 -0.00489 -0.00490 -3.13411 D46 0.03105 0.00001 0.00000 0.00033 0.00030 0.03135 D47 0.04161 -0.00024 0.00000 -0.01225 -0.01226 0.02935 D48 -3.08132 -0.00014 0.00000 -0.00703 -0.00706 -3.08838 D49 -0.01170 0.00003 0.00000 0.00217 0.00217 -0.00953 D50 3.13470 0.00010 0.00000 0.00529 0.00529 3.13999 D51 3.13007 -0.00012 0.00000 -0.00548 -0.00548 3.12460 D52 -0.00671 -0.00005 0.00000 -0.00236 -0.00236 -0.00907 D53 0.01163 0.00002 0.00000 0.00002 0.00002 0.01166 D54 -3.13473 -0.00006 0.00000 -0.00289 -0.00289 -3.13762 D55 -3.13014 0.00016 0.00000 0.00774 0.00774 -3.12240 D56 0.00668 0.00009 0.00000 0.00483 0.00483 0.01151 D57 0.01336 -0.00006 0.00000 -0.00259 -0.00258 0.01078 D58 -3.14057 -0.00006 0.00000 -0.00204 -0.00205 3.14057 D59 -3.12333 0.00002 0.00000 0.00041 0.00041 -3.12291 D60 0.00593 0.00002 0.00000 0.00095 0.00095 0.00687 D61 -0.01030 -0.00007 0.00000 -0.00256 -0.00257 -0.01286 D62 3.11469 0.00008 0.00000 0.00416 0.00415 3.11883 D63 -3.13964 -0.00007 0.00000 -0.00310 -0.00310 3.14044 D64 -0.01466 0.00008 0.00000 0.00362 0.00361 -0.01105 D65 -0.01853 0.00024 0.00000 0.01041 0.01040 -0.00813 D66 3.10495 0.00012 0.00000 0.00524 0.00521 3.11016 D67 3.13963 0.00009 0.00000 0.00372 0.00371 -3.13984 D68 -0.02007 -0.00003 0.00000 -0.00146 -0.00148 -0.02155 Item Value Threshold Converged? Maximum Force 0.018502 0.000450 NO RMS Force 0.002303 0.000300 NO Maximum Displacement 0.090402 0.001800 NO RMS Displacement 0.012734 0.001200 NO Predicted change in Energy=-9.238073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000163 0.006921 0.001058 2 6 0 0.000681 -0.000764 1.429779 3 6 0 1.175546 -0.004041 2.131114 4 6 0 2.408861 0.000460 1.426062 5 6 0 2.451524 0.006558 0.052910 6 6 0 1.249747 0.010438 -0.724676 7 6 0 1.222424 0.032749 -2.153800 8 6 0 -0.024557 0.009190 -2.851167 9 6 0 -1.257881 0.012138 -2.098120 10 6 0 -1.207107 0.016516 -0.702657 11 1 0 -2.141242 0.020242 -0.144006 12 6 0 -2.516388 0.001381 -2.775914 13 6 0 -2.581874 -0.025498 -4.141702 14 6 0 -1.376560 -0.056294 -4.894042 15 6 0 -0.150143 -0.044499 -4.277902 16 1 0 0.731720 -0.099445 -4.903267 17 1 0 -1.425324 -0.099231 -5.978752 18 1 0 -3.540670 -0.034525 -4.651803 19 1 0 -3.421985 0.007821 -2.174205 20 6 0 2.461822 0.136043 -2.952995 21 8 0 3.612456 -0.025538 -2.572601 22 1 0 2.306164 0.386667 -4.018145 23 1 0 3.399589 -0.001100 -0.463455 24 1 0 3.340938 -0.002862 1.985112 25 1 0 1.170812 -0.010191 3.217496 26 1 0 -0.957210 -0.003933 1.944272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428742 0.000000 3 C 2.433013 1.368280 0.000000 4 C 2.798941 2.408182 1.420627 0.000000 5 C 2.452235 2.811130 2.438681 1.373828 0.000000 6 C 1.445329 2.490375 2.856791 2.443220 1.431406 7 C 2.477659 3.786266 4.285328 3.771483 2.526052 8 C 2.852330 4.281032 5.124797 4.921005 3.816366 9 C 2.447127 3.745692 4.879369 5.085763 4.287965 10 C 1.397147 2.450782 3.702393 4.196060 3.735848 11 H 2.146030 2.658021 4.022170 4.813413 4.597006 12 C 3.747398 4.901376 6.140792 6.474154 5.716854 13 C 4.881469 6.140977 7.312105 7.477172 6.552167 14 C 5.085319 6.472294 7.474543 7.367249 6.255439 15 C 4.281896 5.709841 6.544813 6.251858 5.052446 16 H 4.959775 6.375862 7.049014 6.548525 5.247156 17 H 6.148210 7.545165 8.517248 8.339196 7.170920 18 H 5.846881 7.037609 8.261451 8.505209 7.618556 19 H 4.054706 4.970253 6.298667 6.852791 6.281572 20 C 3.847658 5.028383 5.246169 4.381476 3.008710 21 O 4.435740 5.391157 5.297539 4.175958 2.870906 22 H 4.649446 5.928341 6.264530 5.458855 4.091344 23 H 3.431348 3.890618 3.417333 2.133500 1.079592 24 H 3.885810 3.386106 2.170309 1.086884 2.127099 25 H 3.423002 2.136639 1.086409 2.177639 3.413958 26 H 2.166135 1.087322 2.140925 3.405730 3.898311 6 7 8 9 10 6 C 0.000000 7 C 1.429558 0.000000 8 C 2.479075 1.428929 0.000000 9 C 2.859116 2.481015 1.445052 0.000000 10 C 2.456959 2.829964 2.452463 1.396393 0.000000 11 H 3.440361 3.918377 3.436451 2.144517 1.088446 12 C 4.288522 3.790346 2.492979 1.429461 2.452109 13 C 5.134070 4.292765 2.864708 2.435283 3.703887 14 C 4.928037 3.777774 2.450620 2.799277 4.195441 15 C 3.819440 2.530162 1.433257 2.445760 3.728709 16 H 4.212012 2.796039 2.189719 3.440903 4.627917 17 H 5.896893 4.653843 3.428657 3.885840 5.281874 18 H 6.194548 5.378810 3.950601 3.425580 4.587360 19 H 4.891443 4.644520 3.464216 2.165445 2.659176 20 C 2.539746 1.478341 2.491695 3.818685 4.305734 21 O 2.999752 2.427148 3.647831 4.893540 5.169782 22 H 3.479152 2.185300 2.633741 4.065611 4.844847 23 H 2.165685 2.756530 4.174452 4.936024 4.612935 24 H 3.422895 4.649727 5.892054 6.149971 5.282915 25 H 3.943016 5.371715 6.185301 5.844212 4.585063 26 H 3.463257 4.641804 4.885310 4.053590 2.658778 11 12 13 14 15 11 H 0.000000 12 C 2.658576 0.000000 13 C 4.022166 1.367621 0.000000 14 C 4.811802 2.406035 1.421179 0.000000 15 C 4.588874 2.803068 2.435617 1.372540 0.000000 16 H 5.560468 3.884071 3.400788 2.108742 1.082490 17 H 5.879717 3.385073 2.172050 1.086654 2.126493 18 H 4.720342 2.137616 1.086082 2.177734 3.411095 19 H 2.400451 1.087290 2.139612 3.403732 3.890145 20 C 5.393703 4.983178 5.184399 4.305558 2.934337 21 O 6.245415 6.132274 6.389977 5.502755 4.131049 22 H 5.909539 4.994857 4.906941 3.811282 2.507354 23 H 5.550073 6.351870 7.021965 6.514963 5.210805 24 H 5.881155 7.548222 8.521623 8.341487 7.170406 25 H 4.719145 7.036798 8.260791 8.502251 7.610985 26 H 2.400713 4.971038 6.299133 6.851360 6.274428 16 17 18 19 20 16 H 0.000000 17 H 2.410293 0.000000 18 H 4.280276 2.497933 0.000000 19 H 4.971172 4.297987 2.480800 0.000000 20 C 2.617683 4.931579 6.240589 5.936509 0.000000 21 O 3.706225 6.081655 7.449186 7.045793 1.222607 22 H 1.870460 4.243122 5.896134 6.029538 1.105254 23 H 5.180649 7.328569 8.106205 7.032824 2.663836 24 H 7.366621 9.281685 9.560657 7.939595 5.017673 25 H 8.133114 9.556089 9.171941 7.082694 6.305795 26 H 7.053396 7.937413 7.084024 4.799699 5.974328 21 22 23 24 25 21 O 0.000000 22 H 1.991459 0.000000 23 H 2.120001 3.739219 0.000000 24 H 4.565850 6.104227 2.449270 0.000000 25 H 6.283874 7.334918 4.303130 2.495650 0.000000 26 H 6.425298 6.808274 4.977837 4.298342 2.479842 26 26 H 0.000000 Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104691 -1.192738 0.005007 2 6 0 2.286951 -1.994930 -0.002325 3 6 0 3.527242 -1.417253 -0.014857 4 6 0 3.637065 -0.000888 -0.020433 5 6 0 2.525212 0.806055 -0.015023 6 6 0 1.206727 0.248969 -0.001692 7 6 0 0.009319 1.029584 0.020478 8 6 0 -1.268328 0.389843 0.006755 9 6 0 -1.338423 -1.053449 0.019792 10 6 0 -0.155566 -1.795570 0.024113 11 1 0 -0.218343 -2.882145 0.035478 12 6 0 -2.606301 -1.713635 0.018968 13 6 0 -3.772975 -1.000511 -0.007729 14 6 0 -3.718153 0.419027 -0.048388 15 6 0 -2.519302 1.087322 -0.046284 16 1 0 -2.541303 2.167800 -0.108464 17 1 0 -4.642997 0.987929 -0.091205 18 1 0 -4.733720 -1.507008 -0.009186 19 1 0 -2.617413 -2.800781 0.032828 20 6 0 0.045112 2.504553 0.113618 21 8 0 1.005628 3.241460 -0.057098 22 1 0 -0.922352 2.976037 0.365216 23 1 0 2.630777 1.880363 -0.030422 24 1 0 4.623234 0.455920 -0.031097 25 1 0 4.423195 -2.031679 -0.020695 26 1 0 2.174269 -3.076388 0.002325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9683362 0.4420540 0.3036676 Standard basis: 6-31G(d) (6D, 7F) There are 260 symmetry adapted cartesian basis functions of A symmetry. There are 260 symmetry adapted basis functions of A symmetry. 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.2058519422 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485053/Gau-416.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000103 -0.000009 -0.002717 Ang= -0.31 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) = -652.845603122 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0097 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 -0.000070149 0.000032414 -0.000108329 2 6 0.000037897 -0.000006946 0.000061120 3 6 -0.000148606 -0.000010866 -0.000077454 4 6 0.000398937 0.000042873 -0.000162806 5 6 -0.000262150 0.000111273 -0.000656671 6 6 -0.000423276 -0.000190395 -0.000182808 7 6 -0.000125708 0.000720374 0.001255207 8 6 -0.000259735 0.000338428 0.000080299 9 6 -0.000188060 -0.000122282 0.000217269 10 6 0.000054814 -0.000056758 -0.000030696 11 1 0.000030231 0.000063043 0.000039861 12 6 0.000020060 -0.000033544 -0.000035809 13 6 0.000190014 -0.000008390 0.000128756 14 6 0.000114742 0.000015367 -0.000100473 15 6 -0.000299025 -0.000150387 -0.000723033 16 1 -0.000434712 -0.000010908 -0.000007509 17 1 -0.000083982 0.000003821 -0.000013631 18 1 -0.000006988 -0.000035170 -0.000004431 19 1 -0.000025233 0.000054738 -0.000029218 20 6 0.001337643 -0.002885727 -0.002099906 21 8 -0.000076559 0.001033184 0.002293030 22 1 -0.000283530 0.001112145 0.000677642 23 1 0.000480838 0.000023890 -0.000550446 24 1 -0.000017077 -0.000065029 0.000014823 25 1 0.000039493 -0.000013946 -0.000013492 26 1 0.000000123 0.000038798 0.000028704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885727 RMS 0.000593810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003976773 RMS 0.000697821 Search for a local minimum. Step number 2 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.07D-04 DEPred=-9.24D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 5.0454D-01 2.6895D-01 Trust test= 8.73D-01 RLast= 8.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00998 0.01076 0.01482 0.01625 0.01637 Eigenvalues --- 0.01651 0.01673 0.01742 0.01777 0.01947 Eigenvalues --- 0.01965 0.01968 0.01976 0.01998 0.02074 Eigenvalues --- 0.02089 0.02136 0.02137 0.02140 0.02187 Eigenvalues --- 0.02191 0.02296 0.02306 0.15972 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.21605 0.22000 Eigenvalues --- 0.22084 0.22509 0.22629 0.22875 0.23560 Eigenvalues --- 0.24474 0.24648 0.24981 0.25026 0.31949 Eigenvalues --- 0.34264 0.34979 0.35110 0.35117 0.35118 Eigenvalues --- 0.35173 0.35231 0.35268 0.35506 0.35752 Eigenvalues --- 0.36504 0.37135 0.38422 0.39032 0.39111 Eigenvalues --- 0.40178 0.40425 0.41578 0.41767 0.41942 Eigenvalues --- 0.44788 0.45761 0.48599 0.48809 0.50259 Eigenvalues --- 0.50464 0.89131 RFO step: Lambda=-6.15510130D-04 EMin= 9.98361191D-03 Quartic linear search produced a step of -0.11700. Iteration 1 RMS(Cart)= 0.02276452 RMS(Int)= 0.00128620 Iteration 2 RMS(Cart)= 0.00113243 RMS(Int)= 0.00074080 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00074080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69993 0.00006 -0.00003 0.00024 0.00021 2.70014 R2 2.73128 -0.00078 -0.00010 -0.00172 -0.00182 2.72946 R3 2.64023 -0.00007 -0.00011 0.00025 0.00014 2.64036 R4 2.58567 0.00031 0.00002 0.00054 0.00056 2.58623 R5 2.05474 0.00001 0.00001 -0.00001 0.00000 2.05474 R6 2.68460 0.00039 -0.00003 0.00105 0.00102 2.68562 R7 2.05302 -0.00001 -0.00000 -0.00003 -0.00003 2.05298 R8 2.59616 -0.00021 0.00004 -0.00049 -0.00046 2.59570 R9 2.05391 -0.00001 0.00000 -0.00003 -0.00003 2.05388 R10 2.70497 -0.00068 -0.00003 -0.00145 -0.00147 2.70349 R11 2.04013 0.00069 0.00003 0.00154 0.00158 2.04171 R12 2.70147 -0.00202 0.00010 -0.00491 -0.00481 2.69666 R13 2.70028 0.00109 0.00056 0.00018 0.00074 2.70102 R14 2.79366 0.00030 0.00090 -0.00286 -0.00196 2.79170 R15 2.73075 0.00065 0.00031 0.00058 0.00089 2.73164 R16 2.70846 0.00088 0.00047 0.00013 0.00060 2.70907 R17 2.63880 0.00038 -0.00004 0.00101 0.00098 2.63978 R18 2.70129 -0.00006 -0.00002 -0.00004 -0.00005 2.70124 R19 2.05686 -0.00001 0.00003 -0.00012 -0.00009 2.05677 R20 2.58443 -0.00011 -0.00006 -0.00003 -0.00009 2.58434 R21 2.05468 0.00001 0.00002 -0.00007 -0.00005 2.05463 R22 2.68564 -0.00010 0.00001 -0.00036 -0.00035 2.68529 R23 2.05240 0.00001 0.00000 0.00001 0.00001 2.05241 R24 2.59372 -0.00010 -0.00002 -0.00013 -0.00015 2.59358 R25 2.05348 0.00002 0.00017 -0.00063 -0.00046 2.05302 R26 2.04561 -0.00035 0.00030 -0.00206 -0.00176 2.04385 R27 2.31039 0.00050 0.00239 -0.00905 -0.00666 2.30373 R28 2.08863 -0.00036 0.00722 -0.03006 -0.02285 2.06578 A1 2.09627 -0.00050 0.00011 -0.00225 -0.00214 2.09412 A2 2.09927 0.00092 0.00006 0.00338 0.00344 2.10271 A3 2.08764 -0.00042 -0.00017 -0.00112 -0.00129 2.08635 A4 2.10957 -0.00018 -0.00004 -0.00050 -0.00054 2.10903 A5 2.06311 0.00012 0.00003 0.00034 0.00037 2.06347 A6 2.11051 0.00007 0.00000 0.00017 0.00017 2.11068 A7 2.08408 0.00023 -0.00004 0.00141 0.00137 2.08545 A8 2.10462 -0.00007 -0.00001 -0.00038 -0.00038 2.10423 A9 2.09449 -0.00016 0.00004 -0.00103 -0.00099 2.09351 A10 2.12119 -0.00029 0.00001 -0.00103 -0.00101 2.12018 A11 2.08198 0.00012 0.00003 0.00025 0.00028 2.08226 A12 2.08001 0.00017 -0.00004 0.00077 0.00073 2.08074 A13 2.11403 -0.00032 0.00003 -0.00160 -0.00157 2.11246 A14 2.10053 0.00042 0.00002 0.00209 0.00211 2.10264 A15 2.06859 -0.00010 -0.00005 -0.00048 -0.00053 2.06806 A16 2.04124 0.00107 -0.00008 0.00397 0.00390 2.04514 A17 2.07771 0.00104 0.00034 0.00187 0.00221 2.07992 A18 2.16416 -0.00211 -0.00028 -0.00581 -0.00609 2.15808 A19 2.09938 0.00019 -0.00013 0.00102 0.00089 2.10027 A20 2.12411 -0.00398 -0.00065 -0.01134 -0.01199 2.11211 A21 2.05889 0.00378 0.00075 0.01043 0.01118 2.07007 A22 2.08340 -0.00098 -0.00035 -0.00180 -0.00216 2.08124 A23 2.16868 0.00127 0.00083 0.00069 0.00152 2.17021 A24 2.03090 -0.00029 -0.00049 0.00112 0.00062 2.03153 A25 2.08260 0.00025 0.00025 0.00033 0.00058 2.08318 A26 2.09937 -0.00004 0.00023 -0.00112 -0.00089 2.09847 A27 2.10120 -0.00020 -0.00048 0.00077 0.00029 2.10149 A28 2.13499 -0.00008 0.00007 -0.00042 -0.00035 2.13464 A29 2.07476 -0.00001 -0.00002 -0.00012 -0.00015 2.07461 A30 2.07341 0.00009 -0.00005 0.00054 0.00049 2.07390 A31 2.11277 0.00010 0.00008 0.00000 0.00008 2.11286 A32 2.06104 -0.00001 -0.00006 0.00028 0.00022 2.06126 A33 2.10935 -0.00009 -0.00002 -0.00029 -0.00032 2.10903 A34 2.08115 0.00020 -0.00011 0.00097 0.00086 2.08201 A35 2.10770 -0.00010 0.00003 -0.00037 -0.00034 2.10736 A36 2.09428 -0.00010 0.00008 -0.00061 -0.00052 2.09376 A37 2.11764 -0.00001 0.00008 -0.00051 -0.00043 2.11720 A38 2.08429 -0.00008 0.00005 -0.00057 -0.00052 2.08377 A39 2.08121 0.00009 -0.00013 0.00111 0.00097 2.08219 A40 2.12407 0.00003 0.00017 -0.00037 -0.00020 2.12387 A41 2.10087 0.00025 0.00057 -0.00103 -0.00046 2.10041 A42 2.05800 -0.00028 -0.00073 0.00134 0.00061 2.05861 A43 2.22886 -0.00271 -0.00260 -0.00029 -0.00791 2.22095 A44 2.00288 0.00093 0.00079 0.00003 -0.00422 1.99865 A45 2.05145 0.00179 0.00176 0.00082 -0.00253 2.04892 D1 0.00073 -0.00002 -0.00014 -0.00015 -0.00029 0.00044 D2 -3.14086 -0.00001 0.00020 -0.00136 -0.00116 3.14116 D3 -3.13636 -0.00002 0.00022 -0.00214 -0.00192 -3.13828 D4 0.00524 -0.00002 0.00056 -0.00335 -0.00280 0.00244 D5 -0.00053 -0.00002 -0.00031 0.00055 0.00024 -0.00029 D6 -3.12990 0.00003 0.00068 -0.00199 -0.00132 -3.13122 D7 3.13659 -0.00001 -0.00066 0.00254 0.00187 3.13846 D8 0.00722 0.00004 0.00032 -0.00001 0.00031 0.00753 D9 -3.13132 0.00001 -0.00069 0.00378 0.00310 -3.12822 D10 0.00234 0.00002 -0.00033 0.00229 0.00197 0.00431 D11 0.01476 0.00000 -0.00034 0.00181 0.00147 0.01623 D12 -3.13477 0.00002 0.00002 0.00031 0.00034 -3.13443 D13 0.00015 0.00003 0.00044 -0.00075 -0.00031 -0.00016 D14 -3.14127 0.00003 -0.00003 0.00110 0.00107 -3.14020 D15 -3.14144 0.00002 0.00009 0.00050 0.00059 -3.14085 D16 0.00033 0.00002 -0.00038 0.00235 0.00196 0.00229 D17 -0.00127 -0.00000 -0.00029 0.00127 0.00099 -0.00029 D18 -3.14085 0.00002 -0.00041 0.00230 0.00189 -3.13896 D19 3.14015 0.00000 0.00018 -0.00057 -0.00038 3.13977 D20 0.00058 0.00002 0.00006 0.00046 0.00052 0.00110 D21 0.00148 -0.00004 -0.00018 -0.00086 -0.00104 0.00044 D22 -3.12978 -0.00001 0.00040 -0.00240 -0.00200 -3.13178 D23 3.14106 -0.00005 -0.00006 -0.00189 -0.00194 3.13911 D24 0.00980 -0.00003 0.00052 -0.00343 -0.00291 0.00689 D25 -0.00056 0.00004 0.00046 -0.00005 0.00042 -0.00014 D26 3.12814 0.00002 -0.00057 0.00270 0.00212 3.13026 D27 3.13088 0.00002 -0.00010 0.00148 0.00138 3.13226 D28 -0.02360 -0.00001 -0.00114 0.00422 0.00308 -0.02052 D29 -0.03410 -0.00005 0.00029 -0.00294 -0.00265 -0.03675 D30 3.06315 0.00004 -0.00050 0.00047 -0.00005 3.06310 D31 3.12064 -0.00003 0.00135 -0.00575 -0.00440 3.11624 D32 -0.06530 0.00006 0.00056 -0.00235 -0.00180 -0.06710 D33 0.03933 -0.00001 -0.00088 0.00402 0.00314 0.04247 D34 -3.07978 0.00006 0.00000 0.00364 0.00365 -3.07613 D35 -3.05955 0.00009 -0.00009 0.00128 0.00117 -3.05837 D36 0.10453 0.00017 0.00080 0.00090 0.00168 0.10621 D37 0.24833 -0.00138 -0.00197 -0.10452 -0.10609 0.14223 D38 -2.89693 0.00115 0.00215 0.08535 0.08710 -2.80983 D39 -2.93662 -0.00138 -0.00276 -0.10141 -0.10378 -3.04040 D40 0.20131 0.00115 0.00135 0.08846 0.08942 0.29073 D41 -0.01762 0.00005 0.00086 -0.00224 -0.00138 -0.01900 D42 3.13143 0.00002 -0.00003 0.00123 0.00120 3.13263 D43 3.10323 0.00000 0.00007 -0.00189 -0.00184 3.10140 D44 -0.03090 -0.00003 -0.00083 0.00158 0.00075 -0.03015 D45 -3.13411 -0.00006 0.00057 -0.00462 -0.00404 -3.13816 D46 0.03135 -0.00004 -0.00004 -0.00153 -0.00156 0.02978 D47 0.02935 0.00002 0.00143 -0.00495 -0.00352 0.02583 D48 -3.08838 0.00004 0.00083 -0.00186 -0.00103 -3.08941 D49 -0.00953 -0.00003 -0.00025 -0.00065 -0.00090 -0.01043 D50 3.13999 -0.00005 -0.00062 0.00085 0.00023 3.14022 D51 3.12460 -0.00000 0.00064 -0.00414 -0.00350 3.12110 D52 -0.00907 -0.00002 0.00028 -0.00264 -0.00237 -0.01143 D53 0.01166 0.00003 -0.00000 0.00178 0.00178 0.01343 D54 -3.13762 0.00004 0.00034 0.00021 0.00055 -3.13707 D55 -3.12240 0.00000 -0.00091 0.00530 0.00439 -3.11801 D56 0.01151 0.00001 -0.00057 0.00373 0.00316 0.01467 D57 0.01078 -0.00001 0.00030 -0.00192 -0.00162 0.00916 D58 3.14057 -0.00002 0.00024 -0.00204 -0.00180 3.13877 D59 -3.12291 -0.00002 -0.00005 -0.00031 -0.00036 -3.12328 D60 0.00687 -0.00003 -0.00011 -0.00043 -0.00054 0.00633 D61 -0.01286 0.00001 0.00030 -0.00147 -0.00117 -0.01403 D62 3.11883 -0.00001 -0.00049 0.00180 0.00131 3.12014 D63 3.14044 0.00001 0.00036 -0.00136 -0.00100 3.13945 D64 -0.01105 -0.00000 -0.00042 0.00191 0.00149 -0.00956 D65 -0.00813 -0.00001 -0.00122 0.00506 0.00384 -0.00429 D66 3.11016 -0.00003 -0.00061 0.00201 0.00140 3.11156 D67 -3.13984 0.00000 -0.00043 0.00180 0.00137 -3.13847 D68 -0.02155 -0.00001 0.00017 -0.00124 -0.00107 -0.02262 Item Value Threshold Converged? Maximum Force 0.003977 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.133847 0.001800 NO RMS Displacement 0.022812 0.001200 NO Predicted change in Energy=-3.303988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002701 0.010517 -0.001605 2 6 0 0.003893 0.005074 1.427224 3 6 0 1.182164 -0.006476 2.123312 4 6 0 2.413653 -0.013319 1.414014 5 6 0 2.450527 -0.008942 0.040931 6 6 0 1.244970 0.003260 -0.729248 7 6 0 1.218252 0.021784 -2.155889 8 6 0 -0.028314 0.001865 -2.854910 9 6 0 -1.261318 0.016324 -2.100568 10 6 0 -1.210064 0.026306 -0.704635 11 1 0 -2.143667 0.038475 -0.145308 12 6 0 -2.519853 0.007943 -2.778282 13 6 0 -2.585642 -0.029496 -4.143760 14 6 0 -1.381389 -0.071823 -4.896888 15 6 0 -0.154641 -0.059409 -4.281595 16 1 0 0.726282 -0.122033 -4.905950 17 1 0 -1.431978 -0.121887 -5.980964 18 1 0 -3.544717 -0.038328 -4.653352 19 1 0 -3.425500 0.023656 -2.176867 20 6 0 2.467181 0.114517 -2.939477 21 8 0 3.609223 0.045291 -2.518629 22 1 0 2.330996 0.444979 -3.972559 23 1 0 3.395955 -0.023406 -0.481831 24 1 0 3.347605 -0.024987 1.969784 25 1 0 1.181958 -0.011875 3.209691 26 1 0 -0.951697 0.011193 1.945956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428855 0.000000 3 C 2.432995 1.368574 0.000000 4 C 2.800591 2.409866 1.421167 0.000000 5 C 2.453674 2.812121 2.438250 1.373585 0.000000 6 C 1.444368 2.488102 2.853269 2.441243 1.430627 7 C 2.476246 3.783339 4.279447 3.764894 2.519020 8 C 2.853434 4.282257 5.123283 4.918043 3.811911 9 C 2.447407 3.747827 4.879784 5.085133 4.285376 10 C 1.397221 2.453358 3.704202 4.197805 3.735912 11 H 2.145965 2.661952 4.026141 4.816983 4.598211 12 C 3.747800 4.904650 6.142538 6.474201 5.714274 13 C 4.881663 6.143513 7.312529 7.475430 6.547905 14 C 5.086389 6.474513 7.473907 7.364322 6.250567 15 C 4.283257 5.711384 6.543140 6.248057 5.047145 16 H 4.959999 6.375508 7.044978 6.542247 5.239985 17 H 6.149236 7.547126 8.516241 8.335848 7.165879 18 H 5.846967 7.040450 8.262421 8.503866 7.614467 19 H 4.055551 4.974993 6.302620 6.855034 6.280715 20 C 3.839561 5.014764 5.224725 4.355697 2.983011 21 O 4.402569 5.345071 5.238408 4.110780 2.810136 22 H 4.626378 5.896320 6.219588 5.406666 4.040845 23 H 3.432583 3.892478 3.418761 2.135240 1.080427 24 H 3.887439 3.387578 2.170955 1.086868 2.127317 25 H 3.422914 2.136659 1.086392 2.177505 3.413256 26 H 2.166469 1.087323 2.141292 3.407219 3.899315 6 7 8 9 10 6 C 0.000000 7 C 1.427011 0.000000 8 C 2.477840 1.429320 0.000000 9 C 2.856950 2.480193 1.445524 0.000000 10 C 2.455265 2.828936 2.453735 1.396910 0.000000 11 H 3.438762 3.917297 3.437732 2.145244 1.088397 12 C 4.286310 3.789591 2.492725 1.429433 2.452733 13 C 5.131622 4.292304 2.863921 2.435275 3.704444 14 C 4.926724 3.778884 2.450696 2.800284 4.196900 15 C 3.818638 2.531808 1.433576 2.446905 3.730403 16 H 4.210650 2.797419 2.188956 3.440910 4.628444 17 H 5.895950 4.655702 3.428965 3.886605 5.283073 18 H 6.192045 5.378365 3.949823 3.425435 4.587718 19 H 4.889714 4.643800 3.464259 2.165539 2.660006 20 C 2.528101 1.477306 2.499468 3.822972 4.304002 21 O 2.965358 2.418445 3.653307 4.888536 5.149414 22 H 3.448715 2.171999 2.647987 4.073428 4.836705 23 H 2.165332 2.747162 4.166264 4.930728 4.611672 24 H 3.421498 4.643006 5.888567 6.149117 5.284646 25 H 3.939473 5.365809 6.184201 5.845447 4.587502 26 H 3.461521 4.640466 4.888869 4.058356 2.663196 11 12 13 14 15 11 H 0.000000 12 C 2.659887 0.000000 13 C 4.023379 1.367574 0.000000 14 C 4.813600 2.406440 1.420992 0.000000 15 C 4.590716 2.803340 2.435089 1.372462 0.000000 16 H 5.561122 3.883459 3.399755 2.108288 1.081557 17 H 5.881080 3.384893 2.171359 1.086411 2.126817 18 H 4.721367 2.137376 1.086089 2.177251 3.410465 19 H 2.402196 1.087264 2.139358 3.403824 3.890411 20 C 5.391946 4.990777 5.196350 4.321767 2.950505 21 O 6.223218 6.134688 6.404919 5.529560 4.157605 22 H 5.902177 5.014782 4.942445 3.860475 2.555054 23 H 5.550178 6.345979 7.013505 6.505234 5.200598 24 H 5.884870 7.547998 8.519322 8.337670 7.165657 25 H 4.724229 7.039860 8.262467 8.502409 7.609738 26 H 2.407265 4.977706 6.305242 6.856824 6.278748 16 17 18 19 20 16 H 0.000000 17 H 2.411170 0.000000 18 H 4.279281 2.496639 0.000000 19 H 4.970554 4.297263 2.480128 0.000000 20 C 2.636987 4.950755 6.253291 5.942518 0.000000 21 O 3.746819 6.117959 7.466117 7.043053 1.219084 22 H 1.941090 4.302906 5.934735 6.044772 1.093164 23 H 5.168144 7.318408 8.097823 7.029054 2.630906 24 H 7.359108 9.277294 9.558776 7.941789 4.989534 25 H 8.129171 9.555779 9.174400 7.088366 6.283315 26 H 7.055635 7.942572 7.090633 4.808069 5.963796 21 22 23 24 25 21 O 0.000000 22 H 1.976746 0.000000 23 H 2.049085 3.679497 0.000000 24 H 4.496580 6.046966 2.452092 0.000000 25 H 6.221619 7.287916 4.304562 2.495509 0.000000 26 H 6.382451 6.781819 4.979701 4.299520 2.479928 26 26 H 0.000000 Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093254 -1.198534 0.010473 2 6 0 2.273851 -2.003396 0.006662 3 6 0 3.515267 -1.427795 -0.017081 4 6 0 3.629308 -0.011372 -0.038384 5 6 0 2.519270 0.797670 -0.036053 6 6 0 1.201358 0.241616 -0.011444 7 6 0 0.011222 1.028792 0.005672 8 6 0 -1.271503 0.398297 -0.001299 9 6 0 -1.349261 -1.044842 0.027689 10 6 0 -0.170354 -1.794117 0.038769 11 1 0 -0.238980 -2.880102 0.061925 12 6 0 -2.621162 -1.697164 0.032412 13 6 0 -3.783370 -0.977400 -0.005926 14 6 0 -3.721062 0.441100 -0.062462 15 6 0 -2.518578 1.102677 -0.062875 16 1 0 -2.533654 2.181656 -0.135978 17 1 0 -4.642936 1.013687 -0.113257 18 1 0 -4.746990 -1.478422 -0.004763 19 1 0 -2.639250 -2.783956 0.058853 20 6 0 0.074488 2.502681 0.083658 21 8 0 1.068349 3.203958 0.002314 22 1 0 -0.851907 2.979574 0.414372 23 1 0 2.624707 1.872636 -0.061591 24 1 0 4.616608 0.442573 -0.059713 25 1 0 4.409942 -2.044066 -0.021182 26 1 0 2.159288 -3.084529 0.023963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9758737 0.4415394 0.3041705 Standard basis: 6-31G(d) (6D, 7F) There are 260 symmetry adapted cartesian basis functions of A symmetry. There are 260 symmetry adapted basis functions of A symmetry. 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 965.0286848842 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 260 RedAO= T EigKep= 1.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485053/Gau-416.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 0.000003 -0.000042 0.003546 Ang= 0.41 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) = -652.844516359 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0096 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 -0.000231107 0.000271690 0.000213827 2 6 0.000030092 0.000186229 0.000038167 3 6 -0.000046052 -0.000156928 -0.000047778 4 6 -0.000342533 -0.000025733 0.000130977 5 6 0.000583184 -0.000143058 0.001071672 6 6 -0.000238344 -0.000504621 0.000287886 7 6 -0.001480532 -0.005323468 0.000124382 8 6 0.000008227 -0.000008494 0.000235017 9 6 0.000028179 0.000167753 0.000062096 10 6 0.000205315 -0.000057420 0.000049769 11 1 -0.000045248 -0.000033863 -0.000001001 12 6 0.000086580 -0.000006059 0.000140588 13 6 0.000021128 -0.000094959 0.000005586 14 6 0.000047741 0.000270835 0.000013766 15 6 0.000030353 -0.000347147 0.000365727 16 1 0.000989071 0.000029305 -0.000185870 17 1 -0.000005124 -0.000023110 -0.000179805 18 1 -0.000020134 -0.000009236 0.000001354 19 1 -0.000038601 0.000074403 -0.000006072 20 6 -0.003877902 0.016132155 0.006325504 21 8 0.007289731 -0.006849390 0.000300844 22 1 -0.002240416 -0.003634694 -0.009877113 23 1 -0.000686021 0.000009813 0.000750722 24 1 -0.000029297 0.000030208 0.000072735 25 1 -0.000043656 0.000030930 0.000042489 26 1 0.000005366 0.000014859 0.000064530 ------------------------------------------------------------------- Cartesian Forces: Max 0.016132155 RMS 0.002695355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008514735 RMS 0.001733729 Search for a local minimum. Step number 3 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.09D-03 DEPred=-3.30D-04 R=-3.29D+00 Trust test=-3.29D+00 RLast= 1.97D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00994 0.01481 0.01623 0.01637 0.01647 Eigenvalues --- 0.01670 0.01737 0.01778 0.01947 0.01965 Eigenvalues --- 0.01967 0.01976 0.01996 0.02075 0.02089 Eigenvalues --- 0.02136 0.02137 0.02140 0.02187 0.02191 Eigenvalues --- 0.02296 0.02305 0.04968 0.15947 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16039 0.21973 0.22001 Eigenvalues --- 0.22446 0.22486 0.22651 0.23544 0.24322 Eigenvalues --- 0.24486 0.24941 0.24994 0.28832 0.31171 Eigenvalues --- 0.34573 0.34979 0.35113 0.35117 0.35119 Eigenvalues --- 0.35173 0.35231 0.35268 0.35477 0.35726 Eigenvalues --- 0.36382 0.37150 0.38434 0.38960 0.39111 Eigenvalues --- 0.40185 0.40419 0.41615 0.41760 0.41887 Eigenvalues --- 0.44789 0.45760 0.48603 0.48808 0.50262 Eigenvalues --- 0.50466 0.89664 RFO step: Lambda=-9.19469809D-05 EMin= 9.94101046D-03 Quartic linear search produced a step of -0.81002. Iteration 1 RMS(Cart)= 0.01543751 RMS(Int)= 0.00076293 Iteration 2 RMS(Cart)= 0.00080897 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70014 0.00000 -0.00017 0.00013 -0.00004 2.70010 R2 2.72946 0.00129 0.00147 -0.00122 0.00025 2.72971 R3 2.64036 -0.00014 -0.00011 -0.00020 -0.00031 2.64005 R4 2.58623 -0.00061 -0.00045 0.00032 -0.00013 2.58610 R5 2.05474 0.00003 -0.00000 0.00004 0.00004 2.05478 R6 2.68562 -0.00044 -0.00083 0.00064 -0.00018 2.68543 R7 2.05298 0.00004 0.00003 -0.00001 0.00002 2.05300 R8 2.59570 0.00029 0.00037 -0.00024 0.00013 2.59583 R9 2.05388 0.00001 0.00002 -0.00001 0.00001 2.05390 R10 2.70349 0.00121 0.00119 -0.00086 0.00033 2.70383 R11 2.04171 -0.00096 -0.00128 0.00107 -0.00021 2.04150 R12 2.69666 0.00319 0.00390 -0.00276 0.00114 2.69780 R13 2.70102 -0.00125 -0.00060 0.00152 0.00092 2.70194 R14 2.79170 0.00307 0.00158 0.00214 0.00373 2.79543 R15 2.73164 -0.00075 -0.00072 0.00116 0.00044 2.73208 R16 2.70907 -0.00038 -0.00049 0.00156 0.00108 2.71014 R17 2.63978 -0.00052 -0.00079 0.00056 -0.00023 2.63955 R18 2.70124 -0.00006 0.00004 -0.00014 -0.00009 2.70114 R19 2.05677 0.00004 0.00007 -0.00000 0.00007 2.05685 R20 2.58434 0.00027 0.00007 -0.00011 -0.00004 2.58430 R21 2.05463 0.00003 0.00004 0.00002 0.00006 2.05469 R22 2.68529 0.00023 0.00028 -0.00017 0.00011 2.68540 R23 2.05241 0.00002 -0.00001 0.00003 0.00002 2.05243 R24 2.59358 -0.00001 0.00012 -0.00017 -0.00005 2.59352 R25 2.05302 0.00018 0.00037 0.00009 0.00046 2.05348 R26 2.04385 0.00091 0.00143 -0.00043 0.00100 2.04485 R27 2.30373 0.00732 0.00539 0.00129 0.00669 2.31042 R28 2.06578 0.00851 0.01851 0.00215 0.02065 2.08643 A1 2.09412 0.00071 0.00173 -0.00119 0.00055 2.09467 A2 2.10271 -0.00124 -0.00278 0.00236 -0.00042 2.10229 A3 2.08635 0.00053 0.00105 -0.00117 -0.00013 2.08622 A4 2.10903 0.00023 0.00044 -0.00045 -0.00001 2.10902 A5 2.06347 -0.00005 -0.00030 0.00043 0.00013 2.06360 A6 2.11068 -0.00018 -0.00014 0.00002 -0.00012 2.11056 A7 2.08545 -0.00019 -0.00111 0.00092 -0.00019 2.08526 A8 2.10423 0.00005 0.00031 -0.00029 0.00002 2.10425 A9 2.09351 0.00014 0.00080 -0.00063 0.00017 2.09368 A10 2.12018 0.00037 0.00082 -0.00067 0.00015 2.12033 A11 2.08226 -0.00026 -0.00023 0.00011 -0.00011 2.08215 A12 2.08074 -0.00011 -0.00059 0.00055 -0.00004 2.08070 A13 2.11246 0.00044 0.00127 -0.00097 0.00031 2.11276 A14 2.10264 -0.00055 -0.00171 0.00143 -0.00028 2.10235 A15 2.06806 0.00011 0.00043 -0.00047 -0.00004 2.06802 A16 2.04514 -0.00156 -0.00316 0.00235 -0.00081 2.04433 A17 2.07992 -0.00125 -0.00179 0.00213 0.00034 2.08026 A18 2.15808 0.00281 0.00493 -0.00450 0.00043 2.15850 A19 2.10027 -0.00059 -0.00072 0.00013 -0.00059 2.09968 A20 2.11211 0.00676 0.00971 -0.00791 0.00180 2.11391 A21 2.07007 -0.00618 -0.00906 0.00772 -0.00134 2.06872 A22 2.08124 0.00138 0.00175 -0.00196 -0.00021 2.08103 A23 2.17021 -0.00203 -0.00123 0.00212 0.00088 2.17109 A24 2.03153 0.00065 -0.00051 -0.00019 -0.00070 2.03082 A25 2.08318 -0.00022 -0.00047 0.00088 0.00041 2.08359 A26 2.09847 -0.00024 0.00072 -0.00042 0.00030 2.09877 A27 2.10149 0.00045 -0.00023 -0.00045 -0.00069 2.10080 A28 2.13464 0.00015 0.00029 -0.00011 0.00017 2.13481 A29 2.07461 -0.00005 0.00012 -0.00019 -0.00007 2.07454 A30 2.07390 -0.00010 -0.00040 0.00030 -0.00010 2.07380 A31 2.11286 -0.00009 -0.00007 0.00020 0.00013 2.11299 A32 2.06126 0.00007 -0.00018 0.00014 -0.00004 2.06122 A33 2.10903 0.00002 0.00026 -0.00033 -0.00008 2.10895 A34 2.08201 0.00011 -0.00070 0.00068 -0.00002 2.08199 A35 2.10736 -0.00006 0.00028 -0.00034 -0.00006 2.10730 A36 2.09376 -0.00004 0.00042 -0.00034 0.00008 2.09384 A37 2.11720 -0.00024 0.00035 -0.00036 -0.00001 2.11719 A38 2.08377 0.00012 0.00042 -0.00029 0.00013 2.08390 A39 2.08219 0.00012 -0.00079 0.00065 -0.00013 2.08205 A40 2.12387 -0.00019 0.00016 0.00007 0.00023 2.12411 A41 2.10041 -0.00034 0.00037 0.00062 0.00099 2.10140 A42 2.05861 0.00053 -0.00049 -0.00068 -0.00118 2.05743 A43 2.22095 0.00316 0.00640 -0.00681 -0.00041 2.22054 A44 1.99865 -0.00109 0.00342 0.00212 0.00553 2.00418 A45 2.04892 -0.00014 0.00205 0.00742 0.00946 2.05838 D1 0.00044 -0.00005 0.00023 -0.00117 -0.00094 -0.00049 D2 3.14116 -0.00001 0.00094 -0.00071 0.00023 3.14139 D3 -3.13828 -0.00006 0.00156 -0.00188 -0.00032 -3.13860 D4 0.00244 -0.00003 0.00227 -0.00142 0.00085 0.00329 D5 -0.00029 0.00001 -0.00019 -0.00057 -0.00077 -0.00106 D6 -3.13122 0.00008 0.00107 0.00175 0.00282 -3.12840 D7 3.13846 0.00002 -0.00152 0.00013 -0.00138 3.13708 D8 0.00753 0.00009 -0.00025 0.00246 0.00221 0.00974 D9 -3.12822 0.00002 -0.00251 0.00104 -0.00147 -3.12970 D10 0.00431 -0.00002 -0.00159 0.00086 -0.00074 0.00357 D11 0.01623 0.00001 -0.00119 0.00033 -0.00086 0.01537 D12 -3.13443 -0.00004 -0.00028 0.00015 -0.00013 -3.13455 D13 -0.00016 0.00006 0.00025 0.00148 0.00173 0.00157 D14 -3.14020 0.00001 -0.00086 0.00102 0.00015 -3.14005 D15 -3.14085 0.00002 -0.00048 0.00100 0.00052 -3.14033 D16 0.00229 -0.00003 -0.00159 0.00054 -0.00105 0.00124 D17 -0.00029 -0.00001 -0.00080 0.00001 -0.00079 -0.00108 D18 -3.13896 -0.00005 -0.00153 0.00023 -0.00131 -3.14026 D19 3.13977 0.00003 0.00031 0.00046 0.00077 3.14054 D20 0.00110 -0.00000 -0.00042 0.00068 0.00026 0.00135 D21 0.00044 -0.00003 0.00084 -0.00181 -0.00097 -0.00053 D22 -3.13178 -0.00004 0.00162 -0.00109 0.00053 -3.13125 D23 3.13911 0.00000 0.00158 -0.00203 -0.00046 3.13865 D24 0.00689 -0.00000 0.00236 -0.00131 0.00105 0.00794 D25 -0.00014 0.00003 -0.00034 0.00204 0.00170 0.00156 D26 3.13026 -0.00008 -0.00172 -0.00035 -0.00206 3.12820 D27 3.13226 0.00004 -0.00111 0.00134 0.00023 3.13248 D28 -0.02052 -0.00007 -0.00249 -0.00105 -0.00354 -0.02406 D29 -0.03675 -0.00016 0.00215 -0.00375 -0.00161 -0.03836 D30 3.06310 -0.00046 0.00004 -0.00549 -0.00544 3.05766 D31 3.11624 -0.00005 0.00356 -0.00132 0.00224 3.11848 D32 -0.06710 -0.00034 0.00145 -0.00305 -0.00159 -0.06869 D33 0.04247 0.00018 -0.00254 0.00223 -0.00031 0.04216 D34 -3.07613 0.00009 -0.00295 0.00440 0.00145 -3.07468 D35 -3.05837 0.00017 -0.00095 0.00429 0.00335 -3.05503 D36 0.10621 0.00007 -0.00136 0.00646 0.00510 0.11132 D37 0.14223 0.00621 0.08594 -0.00001 0.08593 0.22816 D38 -2.80983 -0.00610 -0.07055 -0.01835 -0.08890 -2.89873 D39 -3.04040 0.00604 0.08406 -0.00188 0.08218 -2.95822 D40 0.29073 -0.00626 -0.07243 -0.02022 -0.09265 0.19807 D41 -0.01900 -0.00008 0.00112 0.00052 0.00164 -0.01736 D42 3.13263 -0.00008 -0.00098 0.00021 -0.00077 3.13187 D43 3.10140 -0.00003 0.00149 -0.00145 0.00004 3.10144 D44 -0.03015 -0.00003 -0.00061 -0.00176 -0.00237 -0.03252 D45 -3.13816 0.00016 0.00328 -0.00101 0.00226 -3.13590 D46 0.02978 0.00004 0.00126 -0.00125 0.00002 0.02980 D47 0.02583 0.00006 0.00285 0.00112 0.00397 0.02980 D48 -3.08941 -0.00006 0.00084 0.00089 0.00172 -3.08769 D49 -0.01043 -0.00004 0.00073 -0.00180 -0.00107 -0.01151 D50 3.14022 0.00000 -0.00019 -0.00162 -0.00181 3.13841 D51 3.12110 -0.00004 0.00283 -0.00149 0.00134 3.12244 D52 -0.01143 -0.00000 0.00192 -0.00131 0.00061 -0.01083 D53 0.01343 0.00001 -0.00144 0.00173 0.00029 0.01372 D54 -3.13707 0.00003 -0.00044 0.00184 0.00139 -3.13568 D55 -3.11801 0.00001 -0.00356 0.00141 -0.00215 -3.12016 D56 0.01467 0.00004 -0.00256 0.00152 -0.00104 0.01363 D57 0.00916 -0.00002 0.00131 -0.00091 0.00040 0.00956 D58 3.13877 0.00001 0.00146 -0.00094 0.00052 3.13929 D59 -3.12328 -0.00005 0.00029 -0.00103 -0.00074 -3.12401 D60 0.00633 -0.00002 0.00043 -0.00105 -0.00062 0.00572 D61 -0.01403 0.00005 0.00095 0.00024 0.00119 -0.01285 D62 3.12014 0.00002 -0.00106 0.00007 -0.00099 3.11915 D63 3.13945 0.00002 0.00081 0.00026 0.00107 3.14052 D64 -0.00956 -0.00001 -0.00120 0.00010 -0.00111 -0.01067 D65 -0.00429 -0.00006 -0.00311 -0.00038 -0.00349 -0.00777 D66 3.11156 0.00004 -0.00114 -0.00013 -0.00126 3.11030 D67 -3.13847 -0.00003 -0.00111 -0.00021 -0.00132 -3.13979 D68 -0.02262 0.00007 0.00087 0.00004 0.00091 -0.02171 Item Value Threshold Converged? Maximum Force 0.008515 0.000450 NO RMS Force 0.001734 0.000300 NO Maximum Displacement 0.101930 0.001800 NO RMS Displacement 0.015398 0.001200 NO Predicted change in Energy=-1.267916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002858 0.008988 0.000293 2 6 0 0.002140 0.001322 1.429095 3 6 0 1.179606 -0.006568 2.126457 4 6 0 2.411697 -0.005188 1.418367 5 6 0 2.450051 0.002645 0.045270 6 6 0 1.245375 0.009090 -0.726683 7 6 0 1.219912 0.033252 -2.153868 8 6 0 -0.026708 0.009696 -2.853677 9 6 0 -1.260073 0.014362 -2.099359 10 6 0 -1.209637 0.020620 -0.703495 11 1 0 -2.143682 0.027130 -0.144735 12 6 0 -2.518613 0.003151 -2.776919 13 6 0 -2.584604 -0.028186 -4.142521 14 6 0 -1.380314 -0.061725 -4.896144 15 6 0 -0.153519 -0.048213 -4.281030 16 1 0 0.727170 -0.105271 -4.907163 17 1 0 -1.430826 -0.107886 -5.980641 18 1 0 -3.543808 -0.038716 -4.651859 19 1 0 -3.424236 0.012778 -2.175280 20 6 0 2.469000 0.140505 -2.939069 21 8 0 3.613019 -0.002657 -2.532215 22 1 0 2.326600 0.391040 -4.004890 23 1 0 3.396157 -0.006057 -0.476161 24 1 0 3.345119 -0.012730 1.975111 25 1 0 1.178223 -0.013823 3.212834 26 1 0 -0.954010 0.001644 1.946875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428832 0.000000 3 C 2.432908 1.368504 0.000000 4 C 2.800216 2.409589 1.421070 0.000000 5 C 2.453329 2.811982 2.438331 1.373656 0.000000 6 C 1.444499 2.488589 2.853942 2.441670 1.430803 7 C 2.477128 3.784391 4.280701 3.765992 2.519997 8 C 2.854069 4.282877 5.124177 4.918983 3.812909 9 C 2.447275 3.747445 4.879549 5.084946 4.285392 10 C 1.397057 2.452899 3.703762 4.197264 3.735544 11 H 2.145807 2.661232 4.025381 4.816202 4.597726 12 C 3.747261 4.903545 6.141663 6.473674 5.714226 13 C 4.881567 6.142883 7.312307 7.475762 6.548762 14 C 5.086991 6.474859 7.474835 7.365840 6.252472 15 C 4.284355 5.712462 6.544834 6.250225 5.049558 16 H 4.962774 6.378496 7.048848 6.546754 5.244669 17 H 6.150148 7.547815 8.517609 8.337916 7.168335 18 H 5.846633 7.039414 8.261794 8.503929 7.615187 19 H 4.054499 4.973098 6.300848 6.853666 6.279984 20 C 3.842814 5.018528 5.229122 4.360247 2.987581 21 O 4.414555 5.360079 5.255925 4.129199 2.827711 22 H 4.649067 5.923107 6.250369 5.438379 4.070613 23 H 3.432279 3.892224 3.418585 2.135041 1.080316 24 H 3.887072 3.387305 2.170804 1.086875 2.127362 25 H 3.422849 2.136615 1.086401 2.177531 3.413397 26 H 2.166547 1.087345 2.141176 3.406956 3.899197 6 7 8 9 10 6 C 0.000000 7 C 1.427616 0.000000 8 C 2.478365 1.429807 0.000000 9 C 2.856840 2.480656 1.445754 0.000000 10 C 2.455148 2.829568 2.454124 1.396789 0.000000 11 H 3.438705 3.917961 3.438058 2.145107 1.088436 12 C 4.286153 3.790207 2.493096 1.429384 2.452104 13 C 5.132063 4.293350 2.864504 2.435303 3.704027 14 C 4.927845 3.780248 2.451331 2.800402 4.196930 15 C 3.820153 2.533332 1.434145 2.447052 3.730802 16 H 4.214027 2.800467 2.190516 3.441978 4.630108 17 H 5.897440 4.657308 3.429764 3.886959 5.283343 18 H 6.192379 5.379420 3.950417 3.425422 4.587097 19 H 4.889142 4.644243 3.464597 2.165495 2.659072 20 C 2.531635 1.479278 2.500592 3.824527 4.306337 21 O 2.977553 2.423097 3.653917 4.892308 5.157788 22 H 3.472978 2.186104 2.647409 4.078867 4.851948 23 H 2.165377 2.748143 4.167593 4.931092 4.611478 24 H 3.421855 4.644038 5.889559 6.148970 5.284112 25 H 3.940156 5.367070 6.185059 5.845124 4.587013 26 H 3.461974 4.641447 4.889299 4.057813 2.662736 11 12 13 14 15 11 H 0.000000 12 C 2.658861 0.000000 13 C 4.022407 1.367554 0.000000 14 C 4.813160 2.406459 1.421051 0.000000 15 C 4.590791 2.803330 2.435109 1.372433 0.000000 16 H 5.562378 3.883916 3.399775 2.107963 1.082087 17 H 5.880832 3.385179 2.171690 1.086653 2.126911 18 H 4.720048 2.137329 1.086098 2.177363 3.410522 19 H 2.400654 1.087297 2.139321 3.403861 3.890436 20 C 5.394255 4.992138 5.197660 4.322992 2.951963 21 O 6.232219 6.136516 6.403457 5.524946 4.152980 22 H 5.917486 5.013428 4.930985 3.839341 2.533809 23 H 5.549843 6.346502 7.015139 6.507997 5.203749 24 H 5.884069 7.547542 8.519816 8.339440 7.168056 25 H 4.723346 7.038752 8.261980 8.503171 7.611355 26 H 2.406408 4.976165 6.304004 6.856577 6.279337 16 17 18 19 20 16 H 0.000000 17 H 2.410251 0.000000 18 H 4.279120 2.497025 0.000000 19 H 4.971046 4.297559 2.479998 0.000000 20 C 2.639654 4.951919 6.254569 5.943898 0.000000 21 O 3.738855 6.110900 7.464206 7.046319 1.222622 22 H 1.902261 4.274432 5.921566 6.046707 1.104093 23 H 5.173695 7.321846 8.099422 7.028878 2.635719 24 H 7.363961 9.279692 9.559012 7.940439 4.994019 25 H 8.133029 9.556985 9.173417 7.086262 6.287752 26 H 7.058020 7.942597 7.088862 4.805653 5.967305 21 22 23 24 25 21 O 0.000000 22 H 1.994654 0.000000 23 H 2.067462 3.708580 0.000000 24 H 4.515292 6.079542 2.451813 0.000000 25 H 6.239707 7.319715 4.304413 2.495475 0.000000 26 H 6.396876 6.807168 4.979470 4.299246 2.479780 26 26 H 0.000000 Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096254 -1.197948 0.007645 2 6 0 2.277361 -2.002005 0.001309 3 6 0 3.518370 -1.425500 -0.017161 4 6 0 3.631257 -0.008964 -0.028237 5 6 0 2.520609 0.799339 -0.022094 6 6 0 1.202690 0.242570 -0.004882 7 6 0 0.011419 1.028975 0.018147 8 6 0 -1.270864 0.396560 0.005831 9 6 0 -1.346320 -1.047121 0.023009 10 6 0 -0.166615 -1.794961 0.030130 11 1 0 -0.234050 -2.881189 0.046105 12 6 0 -2.616940 -1.701845 0.023173 13 6 0 -3.780601 -0.984160 -0.008848 14 6 0 -3.721149 0.434909 -0.054620 15 6 0 -2.519972 1.098792 -0.052239 16 1 0 -2.538508 2.178701 -0.118314 17 1 0 -4.644301 1.006243 -0.101341 18 1 0 -4.743191 -1.487176 -0.010703 19 1 0 -2.632925 -2.788861 0.042033 20 6 0 0.070815 2.504032 0.112702 21 8 0 1.052705 3.216124 -0.040993 22 1 0 -0.887537 2.991529 0.363559 23 1 0 2.625640 1.874382 -0.040339 24 1 0 4.618277 0.445827 -0.044162 25 1 0 4.413476 -2.041142 -0.023356 26 1 0 2.163599 -3.083337 0.011267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9729713 0.4416117 0.3039160 Standard basis: 6-31G(d) (6D, 7F) There are 260 symmetry adapted cartesian basis functions of A symmetry. There are 260 symmetry adapted basis functions of A symmetry. 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5623657426 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/485053/Gau-416.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.000033 -0.000017 0.002628 Ang= 0.30 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000020 0.000017 -0.000919 Ang= 0.11 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.845656275 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0096 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 -0.000126168 -0.000060680 0.000103571 2 6 0.000051747 -0.000016959 0.000063589 3 6 -0.000081799 -0.000003551 -0.000047500 4 6 -0.000145398 -0.000008560 0.000015856 5 6 0.000399433 -0.000034520 0.000696716 6 6 -0.000100899 0.000159654 0.000215566 7 6 -0.000262818 0.000304884 -0.000244527 8 6 0.000045837 0.000033180 -0.000006395 9 6 0.000111631 -0.000024967 0.000001980 10 6 0.000123926 0.000000639 0.000048225 11 1 -0.000023388 0.000033280 -0.000020958 12 6 0.000045857 -0.000032146 0.000039256 13 6 0.000020464 0.000020125 -0.000025317 14 6 -0.000024255 0.000025570 -0.000011733 15 6 0.000152961 0.000063835 0.000349255 16 1 0.000378699 0.000080808 0.000000353 17 1 -0.000008935 -0.000020480 -0.000009125 18 1 -0.000012388 -0.000004421 -0.000002011 19 1 -0.000011454 0.000003849 -0.000011859 20 6 -0.000474439 -0.001694085 -0.000266859 21 8 0.000601604 0.000594422 -0.000870438 22 1 -0.000196930 0.000561546 -0.000591587 23 1 -0.000424811 0.000012078 0.000466432 24 1 -0.000027461 0.000000859 0.000050910 25 1 -0.000021928 0.000005352 0.000026113 26 1 0.000010912 0.000000288 0.000030486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694085 RMS 0.000301895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003550418 RMS 0.000557116 Search for a local minimum. Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -5.32D-05 DEPred=-1.27D-04 R= 4.19D-01 Trust test= 4.19D-01 RLast= 4.00D-02 DXMaxT set to 1.50D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00966 0.01479 0.01627 0.01638 0.01644 Eigenvalues --- 0.01672 0.01732 0.01777 0.01946 0.01962 Eigenvalues --- 0.01966 0.01976 0.01994 0.02075 0.02089 Eigenvalues --- 0.02134 0.02137 0.02140 0.02186 0.02191 Eigenvalues --- 0.02292 0.02304 0.05898 0.15704 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16040 0.21935 0.22001 Eigenvalues --- 0.22467 0.22489 0.22664 0.23543 0.24297 Eigenvalues --- 0.24506 0.24917 0.24992 0.29835 0.33044 Eigenvalues --- 0.34673 0.34979 0.35116 0.35118 0.35119 Eigenvalues --- 0.35173 0.35231 0.35268 0.35509 0.35932 Eigenvalues --- 0.37115 0.38015 0.38486 0.39110 0.39701 Eigenvalues --- 0.40203 0.40418 0.41626 0.41760 0.44785 Eigenvalues --- 0.45751 0.48550 0.48803 0.50221 0.50459 Eigenvalues --- 0.70647 0.90523 RFO step: Lambda=-4.88872287D-05 EMin= 9.65990288D-03 Quartic linear search produced a step of -0.33742. Iteration 1 RMS(Cart)= 0.00487841 RMS(Int)= 0.00002359 Iteration 2 RMS(Cart)= 0.00003193 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70010 0.00002 -0.00006 0.00011 0.00006 2.70016 R2 2.72971 0.00069 0.00053 0.00037 0.00090 2.73061 R3 2.64005 -0.00012 0.00006 -0.00022 -0.00016 2.63989 R4 2.58610 -0.00039 -0.00014 -0.00025 -0.00040 2.58570 R5 2.05478 0.00000 -0.00001 0.00003 0.00002 2.05480 R6 2.68543 -0.00024 -0.00028 0.00005 -0.00024 2.68520 R7 2.05300 0.00003 0.00001 0.00003 0.00004 2.05304 R8 2.59583 0.00012 0.00011 -0.00004 0.00007 2.59590 R9 2.05390 0.00000 0.00001 -0.00000 0.00000 2.05390 R10 2.70383 0.00079 0.00038 0.00054 0.00092 2.70475 R11 2.04150 -0.00060 -0.00046 -0.00021 -0.00068 2.04083 R12 2.69780 0.00195 0.00124 0.00084 0.00208 2.69989 R13 2.70194 -0.00076 -0.00056 -0.00019 -0.00075 2.70120 R14 2.79543 0.00082 -0.00060 0.00231 0.00171 2.79714 R15 2.73208 -0.00047 -0.00045 -0.00014 -0.00059 2.73149 R16 2.71014 -0.00044 -0.00057 0.00024 -0.00032 2.70982 R17 2.63955 -0.00030 -0.00025 -0.00007 -0.00032 2.63923 R18 2.70114 -0.00001 0.00005 -0.00011 -0.00006 2.70109 R19 2.05685 0.00001 0.00001 0.00001 0.00001 2.05686 R20 2.58430 0.00009 0.00004 0.00006 0.00010 2.58440 R21 2.05469 0.00000 -0.00000 0.00001 0.00001 2.05470 R22 2.68540 0.00004 0.00008 -0.00002 0.00006 2.68545 R23 2.05243 0.00001 -0.00001 0.00003 0.00002 2.05245 R24 2.59352 0.00002 0.00007 -0.00007 -0.00000 2.59352 R25 2.05348 0.00001 0.00000 0.00002 0.00002 2.05350 R26 2.04485 0.00030 0.00026 0.00010 0.00036 2.04521 R27 2.31042 0.00020 -0.00001 0.00028 0.00027 2.31069 R28 2.08643 0.00072 0.00074 0.00069 0.00143 2.08786 A1 2.09467 0.00042 0.00054 0.00016 0.00070 2.09537 A2 2.10229 -0.00070 -0.00102 -0.00018 -0.00119 2.10110 A3 2.08622 0.00028 0.00048 0.00002 0.00050 2.08672 A4 2.10902 0.00014 0.00018 -0.00001 0.00017 2.10919 A5 2.06360 -0.00004 -0.00017 0.00023 0.00007 2.06367 A6 2.11056 -0.00010 -0.00002 -0.00022 -0.00024 2.11032 A7 2.08526 -0.00010 -0.00040 0.00013 -0.00027 2.08499 A8 2.10425 0.00003 0.00012 -0.00003 0.00010 2.10435 A9 2.09368 0.00007 0.00028 -0.00010 0.00017 2.09385 A10 2.12033 0.00020 0.00029 -0.00004 0.00025 2.12059 A11 2.08215 -0.00016 -0.00006 -0.00032 -0.00037 2.08178 A12 2.08070 -0.00004 -0.00023 0.00035 0.00012 2.08082 A13 2.11276 0.00027 0.00043 0.00015 0.00058 2.11334 A14 2.10235 -0.00034 -0.00062 -0.00017 -0.00079 2.10156 A15 2.06802 0.00007 0.00019 0.00002 0.00021 2.06823 A16 2.04433 -0.00093 -0.00104 -0.00039 -0.00143 2.04289 A17 2.08026 -0.00072 -0.00086 -0.00004 -0.00090 2.07936 A18 2.15850 0.00165 0.00191 0.00043 0.00234 2.16084 A19 2.09968 -0.00032 -0.00010 -0.00040 -0.00050 2.09917 A20 2.11391 0.00355 0.00344 0.00257 0.00601 2.11992 A21 2.06872 -0.00323 -0.00332 -0.00226 -0.00558 2.06315 A22 2.08103 0.00074 0.00080 0.00034 0.00114 2.08217 A23 2.17109 -0.00106 -0.00081 -0.00096 -0.00177 2.16932 A24 2.03082 0.00032 0.00003 0.00061 0.00064 2.03146 A25 2.08359 -0.00008 -0.00033 0.00006 -0.00028 2.08331 A26 2.09877 -0.00011 0.00020 -0.00050 -0.00030 2.09847 A27 2.10080 0.00019 0.00013 0.00045 0.00058 2.10138 A28 2.13481 0.00011 0.00006 0.00001 0.00007 2.13489 A29 2.07454 -0.00002 0.00007 -0.00006 0.00001 2.07456 A30 2.07380 -0.00008 -0.00013 0.00005 -0.00008 2.07372 A31 2.11299 -0.00005 -0.00007 -0.00001 -0.00009 2.11290 A32 2.06122 0.00004 -0.00006 0.00021 0.00015 2.06137 A33 2.10895 0.00001 0.00013 -0.00020 -0.00006 2.10889 A34 2.08199 -0.00001 -0.00028 0.00052 0.00024 2.08223 A35 2.10730 -0.00000 0.00014 -0.00027 -0.00013 2.10717 A36 2.09384 0.00001 0.00015 -0.00025 -0.00011 2.09373 A37 2.11719 -0.00010 0.00015 -0.00042 -0.00027 2.11692 A38 2.08390 0.00004 0.00013 -0.00013 -0.00000 2.08390 A39 2.08205 0.00006 -0.00028 0.00056 0.00027 2.08232 A40 2.12411 -0.00006 -0.00001 -0.00018 -0.00019 2.12391 A41 2.10140 -0.00020 -0.00018 -0.00040 -0.00058 2.10082 A42 2.05743 0.00026 0.00019 0.00060 0.00079 2.05822 A43 2.22054 0.00181 0.00281 0.00031 0.00308 2.22361 A44 2.00418 -0.00104 -0.00044 -0.00225 -0.00273 2.00145 A45 2.05838 -0.00078 -0.00234 0.00163 -0.00075 2.05763 D1 -0.00049 -0.00000 0.00041 -0.00088 -0.00047 -0.00096 D2 3.14139 -0.00000 0.00031 -0.00070 -0.00038 3.14101 D3 -3.13860 0.00000 0.00076 -0.00132 -0.00056 -3.13916 D4 0.00329 0.00000 0.00066 -0.00114 -0.00048 0.00281 D5 -0.00106 0.00001 0.00018 -0.00004 0.00014 -0.00092 D6 -3.12840 -0.00004 -0.00051 0.00005 -0.00045 -3.12885 D7 3.13708 0.00000 -0.00017 0.00040 0.00023 3.13731 D8 0.00974 -0.00005 -0.00085 0.00049 -0.00036 0.00937 D9 -3.12970 -0.00000 -0.00055 0.00064 0.00010 -3.12960 D10 0.00357 0.00001 -0.00041 0.00110 0.00069 0.00425 D11 0.01537 0.00000 -0.00021 0.00021 0.00000 0.01537 D12 -3.13455 0.00002 -0.00007 0.00066 0.00059 -3.13396 D13 0.00157 -0.00000 -0.00048 0.00084 0.00036 0.00193 D14 -3.14005 -0.00000 -0.00041 0.00064 0.00023 -3.13982 D15 -3.14033 -0.00000 -0.00037 0.00065 0.00027 -3.14005 D16 0.00124 -0.00000 -0.00031 0.00045 0.00014 0.00138 D17 -0.00108 0.00000 -0.00006 0.00014 0.00008 -0.00100 D18 -3.14026 0.00000 -0.00020 0.00036 0.00016 -3.14010 D19 3.14054 0.00000 -0.00013 0.00034 0.00021 3.14075 D20 0.00135 0.00000 -0.00026 0.00055 0.00029 0.00164 D21 -0.00053 0.00000 0.00068 -0.00109 -0.00041 -0.00094 D22 -3.13125 -0.00000 0.00050 -0.00076 -0.00027 -3.13152 D23 3.13865 0.00000 0.00081 -0.00130 -0.00049 3.13816 D24 0.00794 -0.00000 0.00063 -0.00098 -0.00035 0.00759 D25 0.00156 -0.00001 -0.00071 0.00100 0.00029 0.00184 D26 3.12820 0.00002 -0.00002 0.00090 0.00088 3.12908 D27 3.13248 -0.00001 -0.00054 0.00068 0.00014 3.13263 D28 -0.02406 0.00002 0.00015 0.00058 0.00074 -0.02332 D29 -0.03836 0.00009 0.00144 -0.00042 0.00102 -0.03733 D30 3.05766 -0.00003 0.00185 -0.00274 -0.00090 3.05677 D31 3.11848 0.00006 0.00073 -0.00031 0.00042 3.11890 D32 -0.06869 -0.00006 0.00114 -0.00264 -0.00150 -0.07019 D33 0.04216 -0.00006 -0.00095 -0.00031 -0.00126 0.04090 D34 -3.07468 -0.00010 -0.00172 -0.00003 -0.00175 -3.07643 D35 -3.05503 -0.00011 -0.00153 0.00183 0.00030 -3.05473 D36 0.11132 -0.00015 -0.00229 0.00211 -0.00019 0.11113 D37 0.22816 -0.00036 0.00680 -0.02047 -0.01366 0.21450 D38 -2.89873 0.00040 0.00061 0.00585 0.00646 -2.89227 D39 -2.95822 -0.00041 0.00729 -0.02271 -0.01542 -2.97364 D40 0.19807 0.00035 0.00109 0.00361 0.00470 0.20278 D41 -0.01736 0.00001 -0.00009 0.00098 0.00089 -0.01647 D42 3.13187 0.00001 -0.00015 0.00061 0.00046 3.13233 D43 3.10144 0.00003 0.00061 0.00070 0.00130 3.10274 D44 -0.03252 0.00003 0.00055 0.00033 0.00088 -0.03164 D45 -3.13590 0.00002 0.00060 -0.00097 -0.00037 -3.13627 D46 0.02980 -0.00002 0.00052 -0.00163 -0.00111 0.02869 D47 0.02980 -0.00002 -0.00015 -0.00070 -0.00085 0.02895 D48 -3.08769 -0.00006 -0.00023 -0.00136 -0.00159 -3.08928 D49 -0.01151 0.00000 0.00067 -0.00095 -0.00028 -0.01179 D50 3.13841 -0.00002 0.00053 -0.00141 -0.00087 3.13754 D51 3.12244 0.00000 0.00073 -0.00059 0.00014 3.12258 D52 -0.01083 -0.00002 0.00059 -0.00104 -0.00045 -0.01128 D53 0.01372 -0.00002 -0.00070 0.00047 -0.00023 0.01349 D54 -3.13568 -0.00001 -0.00066 0.00088 0.00022 -3.13545 D55 -3.12016 -0.00002 -0.00076 0.00010 -0.00066 -3.12082 D56 0.01363 -0.00001 -0.00071 0.00051 -0.00020 0.01342 D57 0.00956 -0.00001 0.00041 -0.00091 -0.00050 0.00907 D58 3.13929 0.00000 0.00043 -0.00052 -0.00009 3.13920 D59 -3.12401 -0.00002 0.00037 -0.00133 -0.00096 -3.12498 D60 0.00572 -0.00001 0.00039 -0.00095 -0.00056 0.00516 D61 -0.01285 0.00001 -0.00001 0.00054 0.00054 -0.01231 D62 3.11915 0.00001 -0.00011 0.00062 0.00051 3.11966 D63 3.14052 0.00000 -0.00002 0.00016 0.00013 3.14065 D64 -0.01067 0.00000 -0.00013 0.00023 0.00011 -0.01056 D65 -0.00777 0.00001 -0.00012 0.00029 0.00017 -0.00760 D66 3.11030 0.00004 -0.00005 0.00093 0.00088 3.11118 D67 -3.13979 0.00001 -0.00002 0.00022 0.00020 -3.13958 D68 -0.02171 0.00004 0.00005 0.00085 0.00091 -0.02080 Item Value Threshold Converged? Maximum Force 0.003550 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.031500 0.001800 NO RMS Displacement 0.004891 0.001200 NO Predicted change in Energy=-4.261514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001888 0.009064 0.000942 2 6 0 0.001460 0.002366 1.429783 3 6 0 1.177812 -0.006537 2.128600 4 6 0 2.410543 -0.006750 1.421874 5 6 0 2.450706 0.000623 0.048788 6 6 0 1.247085 0.007685 -0.725706 7 6 0 1.220986 0.030367 -2.154005 8 6 0 -0.025996 0.008004 -2.852399 9 6 0 -1.259211 0.013795 -2.098444 10 6 0 -1.208614 0.021065 -0.702760 11 1 0 -2.142638 0.029254 -0.143974 12 6 0 -2.517419 0.003183 -2.776567 13 6 0 -2.582686 -0.028357 -4.142250 14 6 0 -1.378152 -0.062102 -4.895531 15 6 0 -0.151710 -0.049211 -4.279705 16 1 0 0.729990 -0.105528 -4.904813 17 1 0 -1.428350 -0.107938 -5.980069 18 1 0 -3.541696 -0.038514 -4.651989 19 1 0 -3.423407 0.013863 -2.175487 20 6 0 2.465721 0.137076 -2.947854 21 8 0 3.614411 0.008672 -2.548884 22 1 0 2.313656 0.392516 -4.011959 23 1 0 3.397583 -0.009054 -0.470480 24 1 0 3.343159 -0.015245 1.979954 25 1 0 1.175089 -0.013263 3.214997 26 1 0 -0.955256 0.004168 1.946532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428861 0.000000 3 C 2.432872 1.368294 0.000000 4 C 2.799843 2.409113 1.420945 0.000000 5 C 2.453075 2.811753 2.438427 1.373693 0.000000 6 C 1.444975 2.489527 2.855181 2.442527 1.431290 7 C 2.477836 3.785706 4.282982 3.768731 2.522973 8 C 2.853443 4.282274 5.124424 4.919995 3.814576 9 C 2.447101 3.746707 4.879283 5.085288 4.286521 10 C 1.396971 2.452013 3.703024 4.196801 3.735754 11 H 2.145744 2.659810 4.023837 4.815042 4.597475 12 C 3.747330 4.902870 6.141293 6.473933 5.715321 13 C 4.881389 6.142175 7.312003 7.476114 6.549860 14 C 5.086709 6.474340 7.474921 7.366605 6.253829 15 C 4.283665 5.711776 6.544909 6.250996 5.050832 16 H 4.961371 6.377265 7.048350 6.546829 5.245025 17 H 6.149876 7.547346 8.517798 8.338831 7.169796 18 H 5.846560 7.038720 8.261426 8.504232 7.616279 19 H 4.055078 4.972707 6.300539 6.853933 6.281144 20 C 3.847190 5.025379 5.239247 4.372442 2.999784 21 O 4.424842 5.374314 5.274097 4.149272 2.846432 22 H 4.648887 5.925456 6.257464 5.449343 4.081915 23 H 3.432050 3.891630 3.417983 2.134305 1.079958 24 H 3.886698 3.386732 2.170460 1.086876 2.127470 25 H 3.422853 2.136501 1.086421 2.177540 3.413542 26 H 2.166623 1.087353 2.140851 3.406462 3.898976 6 7 8 9 10 6 C 0.000000 7 C 1.428718 0.000000 8 C 2.478621 1.429411 0.000000 9 C 2.857616 2.480874 1.445442 0.000000 10 C 2.455843 2.830045 2.453509 1.396620 0.000000 11 H 3.439346 3.918442 3.437468 2.144909 1.088443 12 C 4.286904 3.789986 2.492582 1.429353 2.452339 13 C 5.132370 4.292375 2.863861 2.435263 3.704134 14 C 4.927898 3.778892 2.451046 2.800643 4.197021 15 C 3.819788 2.531645 1.433974 2.447126 3.730486 16 H 4.212498 2.797585 2.190161 3.441927 4.629412 17 H 5.897428 4.655843 3.429630 3.887215 5.283457 18 H 6.192758 5.378457 3.949789 3.425356 4.587290 19 H 4.890338 4.644472 3.464195 2.165567 2.659753 20 C 2.537667 1.480185 2.496882 3.822540 4.307509 21 O 2.988011 2.425878 3.653038 4.894397 5.164291 22 H 3.476368 2.185652 2.639394 4.070669 4.847181 23 H 2.165655 2.751979 4.170698 4.933206 4.612148 24 H 3.422667 4.647077 5.890958 6.149471 5.283645 25 H 3.941416 5.369376 6.185172 5.844588 4.586070 26 H 3.462827 4.642318 4.888075 4.056392 2.661432 11 12 13 14 15 11 H 0.000000 12 C 2.659263 0.000000 13 C 4.022831 1.367606 0.000000 14 C 4.813530 2.406699 1.421081 0.000000 15 C 4.590667 2.803346 2.434948 1.372431 0.000000 16 H 5.561991 3.884188 3.400188 2.108610 1.082278 17 H 5.881244 3.385387 2.171728 1.086666 2.127086 18 H 4.720609 2.137309 1.086111 2.177336 3.410383 19 H 2.401593 1.087302 2.139335 3.404039 3.890465 20 C 5.395399 4.987880 5.190410 4.313754 2.942699 21 O 6.239201 6.136058 6.398765 5.517014 4.145210 22 H 5.912006 5.001706 4.916124 3.823195 2.518897 23 H 5.549966 6.348656 7.017541 6.510878 5.206659 24 H 5.882773 7.547927 8.520399 8.340580 7.169282 25 H 4.721420 7.038020 8.261367 8.503063 7.611324 26 H 2.404313 4.974737 6.302607 6.855440 6.278102 16 17 18 19 20 16 H 0.000000 17 H 2.411351 0.000000 18 H 4.279686 2.496967 0.000000 19 H 4.971336 4.297666 2.479879 0.000000 20 C 2.627033 4.941472 6.246916 5.940838 0.000000 21 O 3.726034 6.100498 7.458897 7.047719 1.222765 22 H 1.885002 4.257525 5.905977 6.035719 1.104850 23 H 5.175777 7.324956 8.101819 7.030895 2.650868 24 H 7.364565 9.281049 9.559521 7.940715 5.007633 25 H 8.132523 9.556992 9.172685 7.085493 6.298338 26 H 7.056416 7.941498 7.087451 4.804467 5.972918 21 22 23 24 25 21 O 0.000000 22 H 1.994966 0.000000 23 H 2.089759 3.725350 0.000000 24 H 4.537017 6.093371 2.451047 0.000000 25 H 6.258842 7.327338 4.303747 2.495168 0.000000 26 H 6.410198 6.807365 4.978888 4.298588 2.479451 26 26 H 0.000000 Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100164 -1.195983 0.008188 2 6 0 2.282040 -1.998970 0.003186 3 6 0 3.522419 -1.421654 -0.016716 4 6 0 3.633849 -0.005149 -0.030199 5 6 0 2.522556 0.802336 -0.024893 6 6 0 1.204295 0.245158 -0.006649 7 6 0 0.010112 1.029195 0.014565 8 6 0 -1.269888 0.393033 0.003915 9 6 0 -1.342561 -1.050454 0.023037 10 6 0 -0.161361 -1.795600 0.031487 11 1 0 -0.226503 -2.881938 0.049758 12 6 0 -2.612095 -1.707212 0.024275 13 6 0 -3.776905 -0.991316 -0.008260 14 6 0 -3.719978 0.427854 -0.055045 15 6 0 -2.519793 1.093527 -0.053760 16 1 0 -2.539151 2.173621 -0.119709 17 1 0 -4.644171 0.997534 -0.101687 18 1 0 -4.738670 -1.495937 -0.009377 19 1 0 -2.626489 -2.794225 0.044805 20 6 0 0.056861 2.505702 0.107773 21 8 0 1.033452 3.228176 -0.031708 22 1 0 -0.906487 2.982449 0.363443 23 1 0 2.627575 1.876993 -0.044733 24 1 0 4.620568 0.450249 -0.047409 25 1 0 4.418061 -2.036558 -0.022098 26 1 0 2.169356 -3.080402 0.015248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9706006 0.4417905 0.3037628 Standard basis: 6-31G(d) (6D, 7F) There are 260 symmetry adapted cartesian basis functions of A symmetry. There are 260 symmetry adapted basis functions of A symmetry. 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3366144960 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485053/Gau-416.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000011 0.000015 -0.001199 Ang= -0.14 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) = -652.845690934 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0097 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 0.000034007 -0.000034517 -0.000019661 2 6 0.000002443 -0.000012445 -0.000013789 3 6 0.000010049 0.000023103 0.000010413 4 6 -0.000009223 -0.000018305 -0.000005962 5 6 0.000016426 -0.000103390 -0.000012298 6 6 0.000021661 0.000095308 -0.000057391 7 6 0.000114598 -0.000121042 0.000005119 8 6 0.000013757 -0.000082280 -0.000027804 9 6 0.000000992 0.000026442 -0.000032573 10 6 -0.000000773 0.000016025 -0.000029405 11 1 -0.000010523 -0.000000008 -0.000010736 12 6 -0.000009661 -0.000006067 -0.000020093 13 6 -0.000033263 0.000023481 0.000022293 14 6 0.000031815 0.000000435 0.000019093 15 6 -0.000090949 -0.000002773 0.000001389 16 1 -0.000063816 -0.000025894 -0.000026725 17 1 -0.000001490 -0.000009189 0.000001691 18 1 -0.000009465 0.000000711 0.000003352 19 1 -0.000007200 -0.000012229 -0.000010210 20 6 0.000078280 0.000675939 0.000432284 21 8 -0.000148323 -0.000245594 -0.000105392 22 1 0.000074986 -0.000226446 -0.000080977 23 1 -0.000012625 0.000036323 -0.000036238 24 1 -0.000002707 0.000007405 0.000000829 25 1 0.000000494 0.000006581 0.000003052 26 1 0.000000513 -0.000011573 -0.000010263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675939 RMS 0.000107125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324560 RMS 0.000070847 Search for a local minimum. Step number 5 out of a maximum of 151 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 3 2 4 5 DE= -3.47D-05 DEPred=-4.26D-05 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 2.5227D-01 7.5415D-02 Trust test= 8.13D-01 RLast= 2.51D-02 DXMaxT set to 1.50D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00925 0.01484 0.01624 0.01634 0.01639 Eigenvalues --- 0.01676 0.01728 0.01777 0.01944 0.01966 Eigenvalues --- 0.01967 0.01974 0.01990 0.02076 0.02089 Eigenvalues --- 0.02131 0.02137 0.02140 0.02185 0.02191 Eigenvalues --- 0.02292 0.02303 0.07322 0.15639 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16048 0.21936 0.22001 Eigenvalues --- 0.22476 0.22513 0.22668 0.23550 0.24407 Eigenvalues --- 0.24506 0.24909 0.24981 0.29836 0.32988 Eigenvalues --- 0.34034 0.34979 0.35115 0.35117 0.35119 Eigenvalues --- 0.35173 0.35231 0.35268 0.35509 0.35941 Eigenvalues --- 0.37112 0.38050 0.38399 0.39113 0.39665 Eigenvalues --- 0.40195 0.40413 0.41625 0.41752 0.44784 Eigenvalues --- 0.45755 0.48554 0.48802 0.50218 0.50459 Eigenvalues --- 0.73153 0.90229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.63577938D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69725 0.30275 Iteration 1 RMS(Cart)= 0.00107320 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70016 -0.00001 -0.00002 -0.00001 -0.00003 2.70013 R2 2.73061 -0.00007 -0.00027 0.00017 -0.00011 2.73050 R3 2.63989 -0.00000 0.00005 -0.00006 -0.00002 2.63988 R4 2.58570 0.00002 0.00012 -0.00011 0.00001 2.58571 R5 2.05480 -0.00001 -0.00000 -0.00001 -0.00001 2.05479 R6 2.68520 0.00000 0.00007 -0.00010 -0.00002 2.68517 R7 2.05304 0.00000 -0.00001 0.00002 0.00001 2.05305 R8 2.59590 -0.00000 -0.00002 0.00003 0.00001 2.59591 R9 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05389 R10 2.70475 -0.00004 -0.00028 0.00026 -0.00002 2.70473 R11 2.04083 0.00001 0.00020 -0.00025 -0.00005 2.04078 R12 2.69989 -0.00015 -0.00063 0.00053 -0.00010 2.69978 R13 2.70120 0.00022 0.00023 0.00015 0.00037 2.70157 R14 2.79714 -0.00011 -0.00052 0.00017 -0.00035 2.79679 R15 2.73149 0.00004 0.00018 -0.00011 0.00007 2.73156 R16 2.70982 0.00006 0.00010 -0.00003 0.00007 2.70989 R17 2.63923 -0.00003 0.00010 -0.00018 -0.00008 2.63915 R18 2.70109 0.00002 0.00002 0.00003 0.00004 2.70113 R19 2.05686 0.00000 -0.00000 0.00001 0.00001 2.05687 R20 2.58440 -0.00007 -0.00003 -0.00008 -0.00011 2.58429 R21 2.05470 0.00000 -0.00000 0.00000 0.00000 2.05470 R22 2.68545 -0.00001 -0.00002 -0.00001 -0.00003 2.68543 R23 2.05245 0.00001 -0.00001 0.00002 0.00001 2.05247 R24 2.59352 -0.00000 0.00000 0.00000 0.00000 2.59352 R25 2.05350 -0.00000 -0.00001 0.00001 -0.00000 2.05350 R26 2.04521 -0.00004 -0.00011 0.00007 -0.00004 2.04517 R27 2.31069 -0.00015 -0.00008 -0.00003 -0.00011 2.31058 R28 2.08786 0.00002 -0.00043 0.00059 0.00015 2.08802 A1 2.09537 -0.00002 -0.00021 0.00024 0.00003 2.09539 A2 2.10110 0.00002 0.00036 -0.00040 -0.00004 2.10106 A3 2.08672 0.00000 -0.00015 0.00016 0.00001 2.08673 A4 2.10919 0.00000 -0.00005 0.00008 0.00003 2.10922 A5 2.06367 -0.00001 -0.00002 -0.00004 -0.00007 2.06360 A6 2.11032 0.00001 0.00007 -0.00004 0.00003 2.11036 A7 2.08499 -0.00001 0.00008 -0.00014 -0.00006 2.08493 A8 2.10435 0.00000 -0.00003 0.00005 0.00002 2.10437 A9 2.09385 0.00000 -0.00005 0.00009 0.00004 2.09389 A10 2.12059 -0.00001 -0.00008 0.00009 0.00001 2.12060 A11 2.08178 0.00000 0.00011 -0.00012 -0.00001 2.08177 A12 2.08082 0.00001 -0.00004 0.00003 -0.00001 2.08081 A13 2.11334 -0.00001 -0.00017 0.00019 0.00001 2.11335 A14 2.10156 0.00004 0.00024 -0.00011 0.00013 2.10169 A15 2.06823 -0.00003 -0.00006 -0.00007 -0.00013 2.06810 A16 2.04289 0.00004 0.00043 -0.00046 -0.00002 2.04287 A17 2.07936 0.00005 0.00027 -0.00024 0.00003 2.07940 A18 2.16084 -0.00009 -0.00071 0.00071 0.00001 2.16085 A19 2.09917 0.00001 0.00015 -0.00014 0.00001 2.09918 A20 2.11992 -0.00032 -0.00182 0.00121 -0.00061 2.11931 A21 2.06315 0.00032 0.00169 -0.00103 0.00066 2.06380 A22 2.08217 -0.00008 -0.00035 0.00020 -0.00015 2.08202 A23 2.16932 0.00022 0.00054 0.00006 0.00060 2.16992 A24 2.03146 -0.00014 -0.00019 -0.00026 -0.00045 2.03101 A25 2.08331 0.00000 0.00008 -0.00007 0.00001 2.08332 A26 2.09847 0.00008 0.00009 0.00020 0.00029 2.09876 A27 2.10138 -0.00009 -0.00018 -0.00013 -0.00031 2.10107 A28 2.13489 0.00002 -0.00002 0.00009 0.00006 2.13495 A29 2.07456 0.00001 -0.00000 0.00006 0.00006 2.07461 A30 2.07372 -0.00002 0.00003 -0.00015 -0.00012 2.07360 A31 2.11290 0.00001 0.00003 0.00001 0.00003 2.11293 A32 2.06137 0.00001 -0.00005 0.00008 0.00003 2.06140 A33 2.10889 -0.00002 0.00002 -0.00008 -0.00006 2.10883 A34 2.08223 -0.00004 -0.00007 -0.00015 -0.00022 2.08201 A35 2.10717 0.00001 0.00004 0.00003 0.00007 2.10723 A36 2.09373 0.00003 0.00003 0.00012 0.00015 2.09388 A37 2.11692 0.00004 0.00008 0.00006 0.00014 2.11706 A38 2.08390 -0.00002 0.00000 -0.00005 -0.00005 2.08385 A39 2.08232 -0.00002 -0.00008 -0.00001 -0.00009 2.08223 A40 2.12391 0.00005 0.00006 0.00013 0.00019 2.12410 A41 2.10082 0.00004 0.00018 0.00004 0.00022 2.10104 A42 2.05822 -0.00008 -0.00024 -0.00017 -0.00041 2.05781 A43 2.22361 -0.00005 -0.00093 0.00100 0.00008 2.22370 A44 2.00145 0.00013 0.00083 -0.00023 0.00061 2.00206 A45 2.05763 -0.00006 0.00023 -0.00076 -0.00052 2.05710 D1 -0.00096 0.00000 0.00014 -0.00004 0.00010 -0.00086 D2 3.14101 -0.00000 0.00012 -0.00009 0.00003 3.14104 D3 -3.13916 0.00001 0.00017 0.00025 0.00042 -3.13874 D4 0.00281 0.00000 0.00014 0.00020 0.00035 0.00316 D5 -0.00092 0.00001 -0.00004 0.00062 0.00058 -0.00033 D6 -3.12885 -0.00001 0.00014 -0.00073 -0.00059 -3.12944 D7 3.13731 0.00001 -0.00007 0.00033 0.00026 3.13757 D8 0.00937 -0.00001 0.00011 -0.00102 -0.00091 0.00847 D9 -3.12960 0.00002 -0.00003 0.00053 0.00050 -3.12910 D10 0.00425 0.00000 -0.00021 0.00029 0.00008 0.00434 D11 0.01537 0.00002 -0.00000 0.00082 0.00082 0.01619 D12 -3.13396 0.00001 -0.00018 0.00058 0.00040 -3.13356 D13 0.00193 -0.00001 -0.00011 -0.00043 -0.00054 0.00139 D14 -3.13982 -0.00001 -0.00007 -0.00025 -0.00032 -3.14014 D15 -3.14005 -0.00001 -0.00008 -0.00038 -0.00046 -3.14051 D16 0.00138 -0.00001 -0.00004 -0.00020 -0.00024 0.00114 D17 -0.00100 0.00001 -0.00002 0.00029 0.00027 -0.00073 D18 -3.14010 -0.00000 -0.00005 0.00003 -0.00002 -3.14012 D19 3.14075 0.00000 -0.00006 0.00012 0.00005 3.14080 D20 0.00164 -0.00001 -0.00009 -0.00015 -0.00023 0.00141 D21 -0.00094 0.00001 0.00012 0.00032 0.00045 -0.00049 D22 -3.13152 -0.00002 0.00008 -0.00056 -0.00048 -3.13200 D23 3.13816 0.00002 0.00015 0.00058 0.00073 3.13890 D24 0.00759 -0.00001 0.00011 -0.00030 -0.00020 0.00739 D25 0.00184 -0.00002 -0.00009 -0.00076 -0.00085 0.00099 D26 3.12908 0.00001 -0.00027 0.00065 0.00038 3.12946 D27 3.13263 0.00001 -0.00004 0.00010 0.00006 3.13269 D28 -0.02332 0.00003 -0.00022 0.00152 0.00129 -0.02203 D29 -0.03733 -0.00001 -0.00031 0.00042 0.00011 -0.03722 D30 3.05677 0.00002 0.00027 0.00124 0.00152 3.05828 D31 3.11890 -0.00004 -0.00013 -0.00102 -0.00114 3.11775 D32 -0.07019 -0.00000 0.00045 -0.00019 0.00026 -0.06993 D33 0.04090 0.00003 0.00038 0.00039 0.00077 0.04167 D34 -3.07643 0.00003 0.00053 0.00010 0.00063 -3.07580 D35 -3.05473 0.00001 -0.00009 -0.00047 -0.00056 -3.05528 D36 0.11113 0.00001 0.00006 -0.00076 -0.00070 0.11043 D37 0.21450 0.00023 0.00414 0.00037 0.00450 0.21900 D38 -2.89227 -0.00024 -0.00196 -0.00011 -0.00206 -2.89434 D39 -2.97364 0.00026 0.00467 0.00120 0.00586 -2.96777 D40 0.20278 -0.00021 -0.00142 0.00072 -0.00070 0.20208 D41 -0.01647 -0.00002 -0.00027 -0.00061 -0.00088 -0.01735 D42 3.13233 -0.00001 -0.00014 -0.00034 -0.00048 3.13185 D43 3.10274 -0.00002 -0.00039 -0.00034 -0.00073 3.10201 D44 -0.03164 -0.00001 -0.00027 -0.00007 -0.00033 -0.03197 D45 -3.13627 0.00001 0.00011 0.00049 0.00060 -3.13567 D46 0.02869 0.00002 0.00034 0.00048 0.00082 0.02951 D47 0.02895 0.00001 0.00026 0.00020 0.00046 0.02941 D48 -3.08928 0.00002 0.00048 0.00019 0.00068 -3.08861 D49 -0.01179 -0.00000 0.00009 -0.00001 0.00008 -0.01171 D50 3.13754 0.00001 0.00026 0.00023 0.00050 3.13803 D51 3.12258 -0.00001 -0.00004 -0.00028 -0.00032 3.12226 D52 -0.01128 0.00000 0.00014 -0.00004 0.00010 -0.01118 D53 0.01349 -0.00000 0.00007 -0.00023 -0.00016 0.01333 D54 -3.13545 -0.00001 -0.00007 -0.00025 -0.00031 -3.13577 D55 -3.12082 0.00001 0.00020 0.00004 0.00024 -3.12058 D56 0.01342 0.00000 0.00006 0.00003 0.00009 0.01351 D57 0.00907 0.00001 0.00015 0.00040 0.00055 0.00962 D58 3.13920 -0.00000 0.00003 -0.00001 0.00002 3.13922 D59 -3.12498 0.00002 0.00029 0.00041 0.00071 -3.12427 D60 0.00516 0.00000 0.00017 0.00001 0.00018 0.00534 D61 -0.01231 -0.00001 -0.00016 -0.00027 -0.00043 -0.01274 D62 3.11966 -0.00002 -0.00015 -0.00049 -0.00065 3.11902 D63 3.14065 0.00000 -0.00004 0.00014 0.00010 3.14075 D64 -0.01056 -0.00000 -0.00003 -0.00009 -0.00012 -0.01068 D65 -0.00760 -0.00000 -0.00005 -0.00004 -0.00010 -0.00770 D66 3.11118 -0.00001 -0.00027 -0.00004 -0.00030 3.11088 D67 -3.13958 0.00000 -0.00006 0.00018 0.00012 -3.13946 D68 -0.02080 -0.00000 -0.00027 0.00019 -0.00008 -0.02089 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.007602 0.001800 NO RMS Displacement 0.001073 0.001200 YES Predicted change in Energy=-2.318120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001765 0.009226 0.000718 2 6 0 0.001428 0.001586 1.429539 3 6 0 1.177692 -0.006917 2.128522 4 6 0 2.410466 -0.006425 1.421898 5 6 0 2.450753 0.001557 0.048815 6 6 0 1.247222 0.009114 -0.725795 7 6 0 1.221268 0.031988 -2.154040 8 6 0 -0.025782 0.008708 -2.852686 9 6 0 -1.259024 0.014360 -2.098702 10 6 0 -1.208436 0.021317 -0.703059 11 1 0 -2.142537 0.028928 -0.144385 12 6 0 -2.517456 0.003438 -2.776454 13 6 0 -2.583172 -0.028083 -4.142057 14 6 0 -1.378739 -0.062175 -4.895456 15 6 0 -0.152138 -0.049137 -4.279948 16 1 0 0.729116 -0.106043 -4.905591 17 1 0 -1.429119 -0.108613 -5.979960 18 1 0 -3.542324 -0.038457 -4.651540 19 1 0 -3.423282 0.013722 -2.175123 20 6 0 2.466469 0.138068 -2.946894 21 8 0 3.614592 0.004649 -2.548117 22 1 0 2.315837 0.391766 -4.011705 23 1 0 3.397600 -0.007137 -0.470475 24 1 0 3.343038 -0.014589 1.980054 25 1 0 1.174845 -0.014067 3.214919 26 1 0 -0.955373 0.002417 1.946116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428845 0.000000 3 C 2.432884 1.368300 0.000000 4 C 2.799795 2.409063 1.420933 0.000000 5 C 2.453002 2.811689 2.438430 1.373697 0.000000 6 C 1.444919 2.489483 2.855209 2.442532 1.431281 7 C 2.477763 3.785627 4.282959 3.768686 2.522920 8 C 2.853506 4.282318 5.124551 4.920122 3.814706 9 C 2.447099 3.746651 4.879289 5.085294 4.286542 10 C 1.396963 2.451966 3.703006 4.196744 3.735689 11 H 2.145775 2.659807 4.023843 4.815011 4.597433 12 C 3.747189 4.902567 6.141092 6.473845 5.715352 13 C 4.881357 6.141964 7.311956 7.476261 6.550167 14 C 5.086618 6.474140 7.474935 7.366827 6.254189 15 C 4.283704 5.711777 6.545129 6.251384 5.051316 16 H 4.961789 6.377695 7.049098 6.547822 5.246117 17 H 6.149776 7.547138 8.517821 8.339086 7.170193 18 H 5.846481 7.038416 8.261282 8.504315 7.616555 19 H 4.054762 4.972161 6.300059 6.853582 6.280951 20 C 3.846712 5.024760 5.238493 4.371539 2.998858 21 O 4.424321 5.373706 5.273478 4.148622 2.845801 22 H 4.649425 5.925864 6.257532 5.448995 4.081456 23 H 3.431905 3.891544 3.418008 2.134364 1.079933 24 H 3.886649 3.386692 2.170444 1.086874 2.127467 25 H 3.422870 2.136524 1.086425 2.177555 3.413562 26 H 2.166561 1.087346 2.140870 3.406429 3.898904 6 7 8 9 10 6 C 0.000000 7 C 1.428663 0.000000 8 C 2.478751 1.429609 0.000000 9 C 2.857651 2.480972 1.445479 0.000000 10 C 2.455794 2.830004 2.453513 1.396577 0.000000 11 H 3.439317 3.918406 3.437435 2.144799 1.088448 12 C 4.286961 3.790287 2.492846 1.429377 2.452105 13 C 5.132655 4.292970 2.864276 2.435255 3.703923 14 C 4.928167 3.779454 2.451209 2.800361 4.196685 15 C 3.820157 2.532254 1.434011 2.446847 3.730263 16 H 4.213358 2.798625 2.190310 3.441776 4.629428 17 H 5.897704 4.656392 3.429717 3.886929 5.283111 18 H 6.193019 5.379059 3.950211 3.425380 4.587058 19 H 4.890214 4.644635 3.464409 2.165607 2.659431 20 C 2.537019 1.479998 2.497383 3.822830 4.307360 21 O 2.987526 2.425704 3.653094 4.894302 5.163924 22 H 3.476429 2.185965 2.640688 4.072057 4.848182 23 H 2.165543 2.751788 4.170698 4.933126 4.611992 24 H 3.422663 4.647021 5.891083 6.149477 5.283588 25 H 3.941448 5.369357 6.185294 5.844579 4.586048 26 H 3.462742 4.642189 4.888014 4.056217 2.661301 11 12 13 14 15 11 H 0.000000 12 C 2.658759 0.000000 13 C 4.022286 1.367546 0.000000 14 C 4.812936 2.406481 1.421067 0.000000 15 C 4.590279 2.803210 2.435033 1.372433 0.000000 16 H 5.561807 3.883998 3.400047 2.108337 1.082256 17 H 5.880630 3.385186 2.171684 1.086666 2.127031 18 H 4.719998 2.137301 1.086118 2.177419 3.410506 19 H 2.400924 1.087302 2.139243 3.403840 3.890324 20 C 5.395266 4.988655 5.191810 4.315393 2.944347 21 O 6.238834 6.136297 6.399530 5.517954 4.146128 22 H 5.913113 5.003735 4.918694 3.825829 2.521358 23 H 5.549843 6.348664 7.017876 6.511290 5.207157 24 H 5.882744 7.547853 8.520586 8.340868 7.169733 25 H 4.721420 7.037751 8.261234 8.503017 7.611514 26 H 2.404216 4.974210 6.302103 6.854962 6.277875 16 17 18 19 20 16 H 0.000000 17 H 2.410862 0.000000 18 H 4.279522 2.497049 0.000000 19 H 4.971138 4.297491 2.479825 0.000000 20 C 2.629540 4.943273 6.248405 5.941402 0.000000 21 O 3.727721 6.101589 7.459737 7.047757 1.222706 22 H 1.887996 4.260176 5.908682 6.037668 1.104932 23 H 5.176953 7.325431 8.102149 7.030697 2.649668 24 H 7.365667 9.281387 9.559645 7.940365 5.006644 25 H 8.133254 9.556954 9.172429 7.084921 6.297569 26 H 7.056568 7.940997 7.086822 4.803677 5.972348 21 22 23 24 25 21 O 0.000000 22 H 1.994671 0.000000 23 H 2.088976 3.724197 0.000000 24 H 4.536347 6.092736 2.451147 0.000000 25 H 6.258219 7.327391 4.303815 2.495187 0.000000 26 H 6.409580 6.807939 4.978793 4.298579 2.479509 26 26 H 0.000000 Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099763 -1.195982 0.008117 2 6 0 2.281364 -1.999338 0.002065 3 6 0 3.521952 -1.422439 -0.017251 4 6 0 3.633789 -0.005969 -0.029724 5 6 0 2.522739 0.801853 -0.023696 6 6 0 1.204319 0.245088 -0.005142 7 6 0 0.010427 1.029459 0.016368 8 6 0 -1.269957 0.393644 0.004603 9 6 0 -1.342923 -1.049872 0.023277 10 6 0 -0.161919 -1.795252 0.031316 11 1 0 -0.227427 -2.881587 0.048777 12 6 0 -2.612416 -1.706763 0.024004 13 6 0 -3.777261 -0.991034 -0.008415 14 6 0 -3.720193 0.428114 -0.055243 15 6 0 -2.520041 1.093849 -0.053611 16 1 0 -2.539869 2.173890 -0.119918 17 1 0 -4.644343 0.997821 -0.102410 18 1 0 -4.739002 -1.495718 -0.009901 19 1 0 -2.626740 -2.793788 0.043907 20 6 0 0.058558 2.505755 0.109258 21 8 0 1.034803 3.227652 -0.035031 22 1 0 -0.904486 2.984214 0.363222 23 1 0 2.627952 1.876487 -0.042321 24 1 0 4.620643 0.449151 -0.046457 25 1 0 4.417395 -2.037634 -0.023141 26 1 0 2.168259 -3.080731 0.012923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9706570 0.4417618 0.3037572 Standard basis: 6-31G(d) (6D, 7F) There are 260 symmetry adapted cartesian basis functions of A symmetry. There are 260 symmetry adapted basis functions of A symmetry. 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3349787605 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485053/Gau-416.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000004 -0.000002 0.000113 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) = -652.845693159 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0097 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 0.000004005 0.000012361 0.000000042 2 6 0.000000742 0.000004688 0.000005082 3 6 -0.000008397 -0.000008941 0.000004145 4 6 0.000006208 0.000009739 -0.000017847 5 6 0.000008276 0.000023119 0.000008510 6 6 -0.000019694 -0.000037564 -0.000022509 7 6 -0.000005865 -0.000019128 0.000015895 8 6 0.000019906 0.000009050 -0.000008210 9 6 0.000010184 -0.000002471 -0.000012898 10 6 -0.000002534 -0.000006380 0.000012038 11 1 -0.000001754 0.000004988 -0.000000844 12 6 -0.000002090 0.000003809 0.000008635 13 6 -0.000012181 -0.000006846 -0.000006649 14 6 0.000009344 0.000001450 0.000000687 15 6 0.000008260 0.000007211 0.000023789 16 1 0.000021404 0.000001299 -0.000003454 17 1 0.000003637 -0.000001362 -0.000000016 18 1 0.000000618 0.000002387 0.000000465 19 1 0.000001127 0.000001038 0.000001374 20 6 0.000013274 0.000018655 0.000004600 21 8 -0.000030922 0.000001925 0.000019849 22 1 -0.000029075 -0.000012634 -0.000017325 23 1 0.000006432 -0.000000174 -0.000013438 24 1 -0.000000410 -0.000007042 0.000000473 25 1 0.000000952 -0.000000070 -0.000000656 26 1 -0.000001448 0.000000893 -0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037564 RMS 0.000011659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065890 RMS 0.000012732 Search for a local minimum. Step number 6 out of a maximum of 151 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 3 2 4 5 6 DE= -2.22D-06 DEPred=-2.32D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-03 DXNew= 2.5227D-01 2.6954D-02 Trust test= 9.60D-01 RLast= 8.98D-03 DXMaxT set to 1.50D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00915 0.01495 0.01624 0.01632 0.01636 Eigenvalues --- 0.01699 0.01726 0.01775 0.01943 0.01965 Eigenvalues --- 0.01972 0.01983 0.01994 0.02076 0.02093 Eigenvalues --- 0.02130 0.02139 0.02144 0.02185 0.02192 Eigenvalues --- 0.02297 0.02304 0.06811 0.15702 0.15985 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16027 0.16145 0.21918 0.22001 Eigenvalues --- 0.22474 0.22584 0.22872 0.23569 0.24456 Eigenvalues --- 0.24845 0.24929 0.24962 0.29983 0.33026 Eigenvalues --- 0.34051 0.34979 0.35115 0.35117 0.35119 Eigenvalues --- 0.35173 0.35231 0.35268 0.35511 0.35992 Eigenvalues --- 0.37143 0.38124 0.38685 0.39313 0.39947 Eigenvalues --- 0.40312 0.40447 0.41632 0.41765 0.44782 Eigenvalues --- 0.45780 0.48568 0.48816 0.50212 0.50485 Eigenvalues --- 0.73165 0.90633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.41339753D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69586 0.22026 0.08388 Iteration 1 RMS(Cart)= 0.00023805 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70013 0.00000 0.00000 -0.00000 0.00000 2.70013 R2 2.73050 -0.00001 -0.00004 0.00003 -0.00002 2.73049 R3 2.63988 0.00001 0.00002 -0.00000 0.00002 2.63989 R4 2.58571 0.00001 0.00003 -0.00002 0.00001 2.58572 R5 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R6 2.68517 0.00002 0.00003 0.00000 0.00003 2.68520 R7 2.05305 -0.00000 -0.00001 0.00000 -0.00000 2.05305 R8 2.59591 -0.00001 -0.00001 -0.00001 -0.00002 2.59589 R9 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 R10 2.70473 -0.00000 -0.00007 0.00007 -0.00000 2.70472 R11 2.04078 0.00001 0.00007 -0.00005 0.00002 2.04080 R12 2.69978 -0.00005 -0.00014 0.00006 -0.00009 2.69970 R13 2.70157 -0.00007 -0.00005 -0.00006 -0.00011 2.70146 R14 2.79679 -0.00004 -0.00004 -0.00003 -0.00007 2.79672 R15 2.73156 -0.00001 0.00003 -0.00005 -0.00002 2.73154 R16 2.70989 -0.00003 0.00001 -0.00006 -0.00005 2.70983 R17 2.63915 0.00002 0.00005 -0.00002 0.00003 2.63918 R18 2.70113 0.00000 -0.00001 0.00001 0.00000 2.70113 R19 2.05687 0.00000 -0.00000 0.00001 0.00000 2.05687 R20 2.58429 0.00002 0.00003 -0.00001 0.00002 2.58431 R21 2.05470 0.00000 -0.00000 0.00000 0.00000 2.05470 R22 2.68543 0.00002 0.00000 0.00003 0.00003 2.68546 R23 2.05247 -0.00000 -0.00001 0.00001 -0.00000 2.05247 R24 2.59352 -0.00000 -0.00000 -0.00000 -0.00000 2.59352 R25 2.05350 -0.00000 -0.00000 0.00000 -0.00000 2.05350 R26 2.04517 0.00002 -0.00002 0.00005 0.00004 2.04520 R27 2.31058 -0.00002 0.00001 -0.00004 -0.00003 2.31055 R28 2.08802 0.00002 -0.00017 0.00019 0.00002 2.08804 A1 2.09539 -0.00001 -0.00007 0.00004 -0.00003 2.09537 A2 2.10106 0.00002 0.00011 -0.00006 0.00005 2.10111 A3 2.08673 -0.00001 -0.00004 0.00002 -0.00002 2.08670 A4 2.10922 -0.00001 -0.00002 0.00001 -0.00001 2.10921 A5 2.06360 0.00000 0.00001 -0.00002 -0.00000 2.06360 A6 2.11036 0.00000 0.00001 0.00000 0.00001 2.11037 A7 2.08493 0.00000 0.00004 -0.00002 0.00002 2.08495 A8 2.10437 -0.00000 -0.00002 0.00001 -0.00000 2.10437 A9 2.09389 -0.00000 -0.00003 0.00001 -0.00002 2.09387 A10 2.12060 -0.00000 -0.00003 0.00002 -0.00000 2.12060 A11 2.08177 -0.00000 0.00003 -0.00004 -0.00001 2.08176 A12 2.08081 0.00000 -0.00001 0.00001 0.00001 2.08082 A13 2.11335 -0.00001 -0.00005 0.00002 -0.00003 2.11332 A14 2.10169 0.00001 0.00003 0.00003 0.00006 2.10175 A15 2.06810 -0.00000 0.00002 -0.00005 -0.00003 2.06807 A16 2.04287 0.00002 0.00013 -0.00007 0.00006 2.04293 A17 2.07940 0.00000 0.00007 -0.00005 0.00001 2.07941 A18 2.16085 -0.00002 -0.00020 0.00013 -0.00007 2.16077 A19 2.09918 0.00002 0.00004 -0.00000 0.00004 2.09922 A20 2.11931 0.00001 -0.00032 0.00035 0.00003 2.11934 A21 2.06380 -0.00003 0.00027 -0.00035 -0.00008 2.06372 A22 2.08202 0.00000 -0.00005 0.00005 -0.00000 2.08202 A23 2.16992 -0.00003 -0.00003 -0.00003 -0.00007 2.16985 A24 2.03101 0.00003 0.00008 -0.00001 0.00007 2.03108 A25 2.08332 -0.00001 0.00002 -0.00003 -0.00001 2.08332 A26 2.09876 -0.00001 -0.00006 0.00004 -0.00003 2.09874 A27 2.10107 0.00001 0.00005 -0.00001 0.00004 2.10111 A28 2.13495 -0.00001 -0.00003 0.00001 -0.00002 2.13493 A29 2.07461 0.00001 -0.00002 0.00004 0.00002 2.07463 A30 2.07360 0.00000 0.00004 -0.00004 0.00000 2.07360 A31 2.11293 -0.00001 -0.00000 -0.00001 -0.00001 2.11292 A32 2.06140 0.00000 -0.00002 0.00002 0.00000 2.06140 A33 2.10883 0.00001 0.00002 -0.00001 0.00001 2.10884 A34 2.08201 -0.00000 0.00005 -0.00004 0.00001 2.08202 A35 2.10723 0.00000 -0.00001 0.00000 -0.00001 2.10723 A36 2.09388 0.00000 -0.00004 0.00004 0.00000 2.09388 A37 2.11706 -0.00000 -0.00002 0.00002 0.00000 2.11706 A38 2.08385 0.00000 0.00002 -0.00001 0.00001 2.08386 A39 2.08223 -0.00000 0.00001 -0.00002 -0.00001 2.08222 A40 2.12410 -0.00001 -0.00004 0.00001 -0.00003 2.12407 A41 2.10104 -0.00000 -0.00002 -0.00000 -0.00002 2.10102 A42 2.05781 0.00001 0.00006 -0.00000 0.00006 2.05787 A43 2.22370 -0.00003 -0.00028 0.00020 -0.00008 2.22361 A44 2.00206 -0.00001 0.00004 -0.00013 -0.00009 2.00197 A45 2.05710 0.00004 0.00022 -0.00005 0.00017 2.05728 D1 -0.00086 -0.00000 0.00001 0.00000 0.00001 -0.00085 D2 3.14104 0.00000 0.00002 0.00004 0.00007 3.14110 D3 -3.13874 -0.00000 -0.00008 0.00007 -0.00001 -3.13875 D4 0.00316 0.00000 -0.00007 0.00011 0.00004 0.00320 D5 -0.00033 -0.00001 -0.00019 -0.00006 -0.00024 -0.00058 D6 -3.12944 0.00000 0.00022 -0.00020 0.00002 -3.12942 D7 3.13757 -0.00001 -0.00010 -0.00012 -0.00022 3.13736 D8 0.00847 0.00000 0.00031 -0.00026 0.00005 0.00851 D9 -3.12910 -0.00000 -0.00016 0.00013 -0.00003 -3.12913 D10 0.00434 0.00000 -0.00008 0.00019 0.00011 0.00445 D11 0.01619 -0.00000 -0.00025 0.00019 -0.00006 0.01613 D12 -3.13356 0.00000 -0.00017 0.00026 0.00008 -3.13347 D13 0.00139 0.00001 0.00013 0.00003 0.00017 0.00156 D14 -3.14014 0.00000 0.00008 -0.00001 0.00007 -3.14007 D15 -3.14051 0.00000 0.00012 -0.00001 0.00011 -3.14040 D16 0.00114 0.00000 0.00006 -0.00005 0.00001 0.00115 D17 -0.00073 -0.00000 -0.00009 -0.00002 -0.00011 -0.00084 D18 -3.14012 0.00000 -0.00001 0.00001 0.00000 -3.14012 D19 3.14080 -0.00000 -0.00003 0.00003 -0.00001 3.14079 D20 0.00141 0.00000 0.00005 0.00005 0.00010 0.00151 D21 -0.00049 -0.00000 -0.00010 -0.00004 -0.00014 -0.00063 D22 -3.13200 0.00000 0.00017 -0.00015 0.00002 -3.13198 D23 3.13890 -0.00001 -0.00018 -0.00006 -0.00025 3.13865 D24 0.00739 -0.00000 0.00009 -0.00018 -0.00009 0.00730 D25 0.00099 0.00001 0.00023 0.00007 0.00031 0.00130 D26 3.12946 0.00000 -0.00019 0.00022 0.00003 3.12949 D27 3.13269 0.00000 -0.00003 0.00018 0.00015 3.13284 D28 -0.02203 -0.00000 -0.00045 0.00033 -0.00013 -0.02215 D29 -0.03722 -0.00000 -0.00012 0.00013 0.00001 -0.03722 D30 3.05828 -0.00001 -0.00039 0.00010 -0.00029 3.05799 D31 3.11775 0.00001 0.00031 -0.00002 0.00029 3.11804 D32 -0.06993 0.00000 0.00005 -0.00005 -0.00001 -0.06993 D33 0.04167 -0.00000 -0.00013 0.00008 -0.00005 0.04162 D34 -3.07580 -0.00000 -0.00005 -0.00013 -0.00018 -3.07598 D35 -3.05528 0.00000 0.00014 0.00009 0.00023 -3.05505 D36 0.11043 0.00000 0.00023 -0.00012 0.00011 0.11054 D37 0.21900 -0.00000 -0.00022 -0.00036 -0.00058 0.21842 D38 -2.89434 -0.00001 0.00009 -0.00086 -0.00078 -2.89511 D39 -2.96777 -0.00001 -0.00049 -0.00038 -0.00087 -2.96864 D40 0.20208 -0.00002 -0.00018 -0.00088 -0.00107 0.20101 D41 -0.01735 0.00000 0.00019 -0.00015 0.00004 -0.01730 D42 3.13185 -0.00000 0.00011 -0.00016 -0.00005 3.13180 D43 3.10201 0.00000 0.00011 0.00004 0.00016 3.10217 D44 -0.03197 0.00000 0.00003 0.00003 0.00006 -0.03191 D45 -3.13567 0.00000 -0.00015 0.00016 0.00001 -3.13565 D46 0.02951 0.00000 -0.00016 0.00018 0.00003 0.02954 D47 0.02941 -0.00000 -0.00007 -0.00004 -0.00011 0.02930 D48 -3.08861 -0.00000 -0.00007 -0.00002 -0.00009 -3.08869 D49 -0.01171 0.00000 -0.00000 0.00001 0.00001 -0.01170 D50 3.13803 -0.00000 -0.00008 -0.00005 -0.00013 3.13790 D51 3.12226 0.00000 0.00009 0.00002 0.00011 3.12237 D52 -0.01118 -0.00000 0.00001 -0.00004 -0.00004 -0.01122 D53 0.01333 0.00000 0.00007 -0.00004 0.00003 0.01335 D54 -3.13577 0.00000 0.00008 -0.00004 0.00004 -3.13573 D55 -3.12058 -0.00000 -0.00002 -0.00005 -0.00007 -3.12065 D56 0.01351 -0.00000 -0.00001 -0.00004 -0.00005 0.01346 D57 0.00962 -0.00000 -0.00013 0.00005 -0.00008 0.00954 D58 3.13922 0.00000 0.00000 0.00002 0.00002 3.13924 D59 -3.12427 -0.00000 -0.00013 0.00004 -0.00009 -3.12436 D60 0.00534 0.00000 -0.00001 0.00001 0.00001 0.00534 D61 -0.01274 0.00000 0.00009 -0.00005 0.00003 -0.01271 D62 3.11902 0.00000 0.00015 -0.00011 0.00005 3.11906 D63 3.14075 -0.00000 -0.00004 -0.00002 -0.00006 3.14068 D64 -0.01068 -0.00000 0.00003 -0.00008 -0.00005 -0.01073 D65 -0.00770 0.00000 0.00001 0.00005 0.00006 -0.00764 D66 3.11088 0.00000 0.00002 0.00003 0.00005 3.11092 D67 -3.13946 0.00000 -0.00005 0.00010 0.00005 -3.13941 D68 -0.02089 0.00000 -0.00005 0.00008 0.00003 -0.02086 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001577 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-6.657769D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4288 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4449 -DE/DX = 0.0 ! ! R3 R(1,10) 1.397 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4209 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3737 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4313 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0799 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4287 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4296 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.48 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4455 -DE/DX = 0.0 ! ! R16 R(8,15) 1.434 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3966 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4294 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3675 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4211 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0823 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2227 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1049 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0573 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.3818 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5606 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8496 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2358 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.9146 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4575 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5717 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.9708 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5014 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2766 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.2218 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0863 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.418 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.4932 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.0479 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.1406 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.8074 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2743 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.4275 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.2473 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.2911 -DE/DX = 0.0 ! ! A23 A(7,8,15) 124.3271 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.3684 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3657 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.2504 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.3825 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3236 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.8665 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8083 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0622 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.1095 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8269 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.2903 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.7356 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.9705 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.2987 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3958 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.303 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.7021 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.3807 -DE/DX = 0.0 ! ! A42 A(14,15,16) 117.9039 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.4084 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.7096 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.8634 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0493 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9681 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.8365 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.1809 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0191 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.3038 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 179.7698 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.4852 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -179.284 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 0.2486 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.9278 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -179.5397 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0797 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9166 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.9382 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.0655 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0418 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.9156 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9545 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.0807 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0282 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -179.4503 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8456 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.4235 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0569 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.3049 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 179.4899 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.2621 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -2.1328 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) 175.2267 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 178.634 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) -4.0065 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 2.3876 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) -176.2304 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) -175.0548 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) 6.3272 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) 12.5478 -DE/DX = 0.0 ! ! D38 D(6,7,20,22) -165.8332 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) -170.0408 -DE/DX = 0.0 ! ! D40 D(8,7,20,22) 11.5782 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -0.9941 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 179.442 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 177.7321 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -1.8318 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.6604 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 1.6907 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 1.6849 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -176.964 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.671 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.7962 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 178.8924 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) -0.6405 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.7635 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.6664 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -178.796 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.7741 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.551 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.8642 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.0075 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.3057 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.7299 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 178.7065 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9516 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.612 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.4411 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.24 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.878 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.1969 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001765 0.009226 0.000718 2 6 0 0.001428 0.001586 1.429539 3 6 0 1.177692 -0.006917 2.128522 4 6 0 2.410466 -0.006425 1.421898 5 6 0 2.450753 0.001557 0.048815 6 6 0 1.247222 0.009114 -0.725795 7 6 0 1.221268 0.031988 -2.154040 8 6 0 -0.025782 0.008708 -2.852686 9 6 0 -1.259024 0.014360 -2.098702 10 6 0 -1.208436 0.021317 -0.703059 11 1 0 -2.142537 0.028928 -0.144385 12 6 0 -2.517456 0.003438 -2.776454 13 6 0 -2.583172 -0.028083 -4.142057 14 6 0 -1.378739 -0.062175 -4.895456 15 6 0 -0.152138 -0.049137 -4.279948 16 1 0 0.729116 -0.106043 -4.905591 17 1 0 -1.429119 -0.108613 -5.979960 18 1 0 -3.542324 -0.038457 -4.651540 19 1 0 -3.423282 0.013722 -2.175123 20 6 0 2.466469 0.138068 -2.946894 21 8 0 3.614592 0.004649 -2.548117 22 1 0 2.315837 0.391766 -4.011705 23 1 0 3.397600 -0.007137 -0.470475 24 1 0 3.343038 -0.014589 1.980054 25 1 0 1.174845 -0.014067 3.214919 26 1 0 -0.955373 0.002417 1.946116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428845 0.000000 3 C 2.432884 1.368300 0.000000 4 C 2.799795 2.409063 1.420933 0.000000 5 C 2.453002 2.811689 2.438430 1.373697 0.000000 6 C 1.444919 2.489483 2.855209 2.442532 1.431281 7 C 2.477763 3.785627 4.282959 3.768686 2.522920 8 C 2.853506 4.282318 5.124551 4.920122 3.814706 9 C 2.447099 3.746651 4.879289 5.085294 4.286542 10 C 1.396963 2.451966 3.703006 4.196744 3.735689 11 H 2.145775 2.659807 4.023843 4.815011 4.597433 12 C 3.747189 4.902567 6.141092 6.473845 5.715352 13 C 4.881357 6.141964 7.311956 7.476261 6.550167 14 C 5.086618 6.474140 7.474935 7.366827 6.254189 15 C 4.283704 5.711777 6.545129 6.251384 5.051316 16 H 4.961789 6.377695 7.049098 6.547822 5.246117 17 H 6.149776 7.547138 8.517821 8.339086 7.170193 18 H 5.846481 7.038416 8.261282 8.504315 7.616555 19 H 4.054762 4.972161 6.300059 6.853582 6.280951 20 C 3.846712 5.024760 5.238493 4.371539 2.998858 21 O 4.424321 5.373706 5.273478 4.148622 2.845801 22 H 4.649425 5.925864 6.257532 5.448995 4.081456 23 H 3.431905 3.891544 3.418008 2.134364 1.079933 24 H 3.886649 3.386692 2.170444 1.086874 2.127467 25 H 3.422870 2.136524 1.086425 2.177555 3.413562 26 H 2.166561 1.087346 2.140870 3.406429 3.898904 6 7 8 9 10 6 C 0.000000 7 C 1.428663 0.000000 8 C 2.478751 1.429609 0.000000 9 C 2.857651 2.480972 1.445479 0.000000 10 C 2.455794 2.830004 2.453513 1.396577 0.000000 11 H 3.439317 3.918406 3.437435 2.144799 1.088448 12 C 4.286961 3.790287 2.492846 1.429377 2.452105 13 C 5.132655 4.292970 2.864276 2.435255 3.703923 14 C 4.928167 3.779454 2.451209 2.800361 4.196685 15 C 3.820157 2.532254 1.434011 2.446847 3.730263 16 H 4.213358 2.798625 2.190310 3.441776 4.629428 17 H 5.897704 4.656392 3.429717 3.886929 5.283111 18 H 6.193019 5.379059 3.950211 3.425380 4.587058 19 H 4.890214 4.644635 3.464409 2.165607 2.659431 20 C 2.537019 1.479998 2.497383 3.822830 4.307360 21 O 2.987526 2.425704 3.653094 4.894302 5.163924 22 H 3.476429 2.185965 2.640688 4.072057 4.848182 23 H 2.165543 2.751788 4.170698 4.933126 4.611992 24 H 3.422663 4.647021 5.891083 6.149477 5.283588 25 H 3.941448 5.369357 6.185294 5.844579 4.586048 26 H 3.462742 4.642189 4.888014 4.056217 2.661301 11 12 13 14 15 11 H 0.000000 12 C 2.658759 0.000000 13 C 4.022286 1.367546 0.000000 14 C 4.812936 2.406481 1.421067 0.000000 15 C 4.590279 2.803210 2.435033 1.372433 0.000000 16 H 5.561807 3.883998 3.400047 2.108337 1.082256 17 H 5.880630 3.385186 2.171684 1.086666 2.127031 18 H 4.719998 2.137301 1.086118 2.177419 3.410506 19 H 2.400924 1.087302 2.139243 3.403840 3.890324 20 C 5.395266 4.988655 5.191810 4.315393 2.944347 21 O 6.238834 6.136297 6.399530 5.517954 4.146128 22 H 5.913113 5.003735 4.918694 3.825829 2.521358 23 H 5.549843 6.348664 7.017876 6.511290 5.207157 24 H 5.882744 7.547853 8.520586 8.340868 7.169733 25 H 4.721420 7.037751 8.261234 8.503017 7.611514 26 H 2.404216 4.974210 6.302103 6.854962 6.277875 16 17 18 19 20 16 H 0.000000 17 H 2.410862 0.000000 18 H 4.279522 2.497049 0.000000 19 H 4.971138 4.297491 2.479825 0.000000 20 C 2.629540 4.943273 6.248405 5.941402 0.000000 21 O 3.727721 6.101589 7.459737 7.047757 1.222706 22 H 1.887996 4.260176 5.908682 6.037668 1.104932 23 H 5.176953 7.325431 8.102149 7.030697 2.649668 24 H 7.365667 9.281387 9.559645 7.940365 5.006644 25 H 8.133254 9.556954 9.172429 7.084921 6.297569 26 H 7.056568 7.940997 7.086822 4.803677 5.972348 21 22 23 24 25 21 O 0.000000 22 H 1.994671 0.000000 23 H 2.088976 3.724197 0.000000 24 H 4.536347 6.092736 2.451147 0.000000 25 H 6.258219 7.327391 4.303815 2.495187 0.000000 26 H 6.409580 6.807939 4.978793 4.298579 2.479509 26 26 H 0.000000 Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099763 -1.195982 0.008117 2 6 0 2.281364 -1.999338 0.002065 3 6 0 3.521952 -1.422439 -0.017251 4 6 0 3.633789 -0.005969 -0.029724 5 6 0 2.522739 0.801853 -0.023696 6 6 0 1.204319 0.245088 -0.005142 7 6 0 0.010427 1.029459 0.016368 8 6 0 -1.269957 0.393644 0.004603 9 6 0 -1.342923 -1.049872 0.023277 10 6 0 -0.161919 -1.795252 0.031316 11 1 0 -0.227427 -2.881587 0.048777 12 6 0 -2.612416 -1.706763 0.024004 13 6 0 -3.777261 -0.991034 -0.008415 14 6 0 -3.720193 0.428114 -0.055243 15 6 0 -2.520041 1.093849 -0.053611 16 1 0 -2.539869 2.173890 -0.119918 17 1 0 -4.644343 0.997821 -0.102410 18 1 0 -4.739002 -1.495718 -0.009901 19 1 0 -2.626740 -2.793788 0.043907 20 6 0 0.058558 2.505755 0.109258 21 8 0 1.034803 3.227652 -0.035031 22 1 0 -0.904486 2.984214 0.363222 23 1 0 2.627952 1.876487 -0.042321 24 1 0 4.620643 0.449151 -0.046457 25 1 0 4.417395 -2.037634 -0.023141 26 1 0 2.168259 -3.080731 0.012923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9706570 0.4417618 0.3037572 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13705 -10.26795 -10.21971 -10.21329 -10.21105 Alpha occ. eigenvalues -- -10.21009 -10.20854 -10.20734 -10.20399 -10.20331 Alpha occ. eigenvalues -- -10.20112 -10.20105 -10.19886 -10.19708 -10.19597 Alpha occ. eigenvalues -- -10.18515 -1.03143 -0.89007 -0.85686 -0.80978 Alpha occ. eigenvalues -- -0.79825 -0.75797 -0.74737 -0.71830 -0.66209 Alpha occ. eigenvalues -- -0.63901 -0.62411 -0.59803 -0.56925 -0.54553 Alpha occ. eigenvalues -- -0.53082 -0.50503 -0.47514 -0.47144 -0.46776 Alpha occ. eigenvalues -- -0.45459 -0.44300 -0.42323 -0.41898 -0.41439 Alpha occ. eigenvalues -- -0.40801 -0.39917 -0.38585 -0.37808 -0.36800 Alpha occ. eigenvalues -- -0.35361 -0.34669 -0.34250 -0.31028 -0.30105 Alpha occ. eigenvalues -- -0.26262 -0.24936 -0.24181 -0.20642 Alpha virt. eigenvalues -- -0.08760 -0.02227 -0.02031 0.00020 0.05217 Alpha virt. eigenvalues -- 0.07366 0.08803 0.09689 0.10943 0.12901 Alpha virt. eigenvalues -- 0.14691 0.15196 0.15890 0.16833 0.18052 Alpha virt. eigenvalues -- 0.19741 0.21495 0.22419 0.22896 0.24206 Alpha virt. eigenvalues -- 0.26183 0.27328 0.29246 0.30391 0.31232 Alpha virt. eigenvalues -- 0.31772 0.33442 0.35957 0.38686 0.41161 Alpha virt. eigenvalues -- 0.45136 0.47018 0.48501 0.49269 0.49529 Alpha virt. eigenvalues -- 0.51968 0.52236 0.53192 0.54083 0.54189 Alpha virt. eigenvalues -- 0.55164 0.55525 0.56342 0.57096 0.57615 Alpha virt. eigenvalues -- 0.58334 0.59084 0.59336 0.59605 0.60484 Alpha virt. eigenvalues -- 0.60906 0.61754 0.62080 0.62219 0.62671 Alpha virt. eigenvalues -- 0.63202 0.64488 0.67108 0.67576 0.68843 Alpha virt. eigenvalues -- 0.72571 0.72600 0.74314 0.79714 0.80955 Alpha virt. eigenvalues -- 0.82036 0.82238 0.82973 0.83190 0.83354 Alpha virt. eigenvalues -- 0.84956 0.86558 0.88278 0.88420 0.88907 Alpha virt. eigenvalues -- 0.91316 0.91887 0.92451 0.93584 0.95252 Alpha virt. eigenvalues -- 0.96423 0.97695 0.99177 1.01892 1.02188 Alpha virt. eigenvalues -- 1.03326 1.05527 1.05761 1.09079 1.10855 Alpha virt. eigenvalues -- 1.13323 1.15261 1.16925 1.18397 1.19945 Alpha virt. eigenvalues -- 1.22096 1.23298 1.24473 1.25827 1.30676 Alpha virt. eigenvalues -- 1.31723 1.33221 1.35721 1.38373 1.39670 Alpha virt. eigenvalues -- 1.43104 1.43220 1.45340 1.45627 1.46642 Alpha virt. eigenvalues -- 1.47945 1.48140 1.48440 1.49378 1.49834 Alpha virt. eigenvalues -- 1.51617 1.53231 1.57058 1.60405 1.66773 Alpha virt. eigenvalues -- 1.71223 1.71975 1.73593 1.73928 1.77724 Alpha virt. eigenvalues -- 1.80094 1.81759 1.82355 1.84836 1.87182 Alpha virt. eigenvalues -- 1.89793 1.90052 1.90667 1.91282 1.92364 Alpha virt. eigenvalues -- 1.92606 1.94257 1.95851 1.96499 1.99594 Alpha virt. eigenvalues -- 2.00978 2.05020 2.05813 2.08068 2.09986 Alpha virt. eigenvalues -- 2.12050 2.13409 2.14743 2.17387 2.20782 Alpha virt. eigenvalues -- 2.21187 2.23398 2.23474 2.26114 2.26472 Alpha virt. eigenvalues -- 2.30192 2.31210 2.32221 2.35517 2.35826 Alpha virt. eigenvalues -- 2.38035 2.40420 2.42974 2.46509 2.50098 Alpha virt. eigenvalues -- 2.55665 2.59308 2.60223 2.64615 2.65250 Alpha virt. eigenvalues -- 2.65772 2.65890 2.66935 2.67881 2.72772 Alpha virt. eigenvalues -- 2.73298 2.75259 2.81006 2.82377 2.83939 Alpha virt. eigenvalues -- 2.87897 2.92649 2.93686 2.98074 3.01136 Alpha virt. eigenvalues -- 3.11081 3.19209 3.29199 3.44786 3.47856 Alpha virt. eigenvalues -- 3.97699 4.05521 4.07649 4.09335 4.10075 Alpha virt. eigenvalues -- 4.11484 4.12597 4.16583 4.23669 4.29448 Alpha virt. eigenvalues -- 4.32718 4.34386 4.43689 4.48954 4.64911 Alpha virt. eigenvalues -- 4.86503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.794017 0.437074 -0.003572 -0.038837 -0.049582 0.426508 2 C 0.437074 5.073021 0.529523 -0.020867 -0.065567 -0.025183 3 C -0.003572 0.529523 4.908436 0.473655 -0.017013 -0.037814 4 C -0.038837 -0.020867 0.473655 4.937609 0.496186 -0.007274 5 C -0.049582 -0.065567 -0.017013 0.496186 5.154077 0.461283 6 C 0.426508 -0.025183 -0.037814 -0.007274 0.461283 4.894277 7 C -0.000806 0.014077 -0.000941 0.008542 -0.087116 0.355658 8 C -0.050038 0.000232 0.000011 -0.000198 0.011123 -0.006224 9 C 0.023679 0.007288 -0.000338 0.000049 -0.001109 -0.046342 10 C 0.370386 -0.080956 0.008389 -0.000808 0.016669 -0.013665 11 H -0.040687 -0.007253 0.000210 0.000023 -0.000232 0.003783 12 C 0.007501 -0.000275 0.000002 0.000000 -0.000008 -0.000031 13 C -0.000338 0.000002 -0.000000 -0.000000 0.000000 0.000022 14 C 0.000039 0.000000 -0.000000 -0.000000 0.000001 -0.000162 15 C -0.001136 -0.000006 0.000000 0.000000 -0.000045 0.010157 16 H 0.000019 0.000000 -0.000000 0.000000 0.000000 -0.000226 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000003 18 H 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 19 H 0.000349 -0.000004 -0.000000 -0.000000 -0.000000 0.000005 20 C 0.006875 -0.000098 -0.000015 0.000492 -0.014691 -0.060625 21 O -0.000010 0.000000 -0.000007 0.001220 -0.012241 -0.016184 22 H -0.000103 0.000001 -0.000000 0.000017 0.000229 0.003710 23 H 0.005232 0.000324 0.004022 -0.041002 0.336547 -0.021986 24 H 0.000952 0.004330 -0.042893 0.359868 -0.036159 0.002705 25 H 0.002720 -0.036141 0.357643 -0.039985 0.003777 0.000900 26 H -0.044146 0.356528 -0.044472 0.004661 0.000276 0.004329 7 8 9 10 11 12 1 C -0.000806 -0.050038 0.023679 0.370386 -0.040687 0.007501 2 C 0.014077 0.000232 0.007288 -0.080956 -0.007253 -0.000275 3 C -0.000941 0.000011 -0.000338 0.008389 0.000210 0.000002 4 C 0.008542 -0.000198 0.000049 -0.000808 0.000023 0.000000 5 C -0.087116 0.011123 -0.001109 0.016669 -0.000232 -0.000008 6 C 0.355658 -0.006224 -0.046342 -0.013665 0.003783 -0.000031 7 C 5.534229 0.294880 0.006060 -0.108619 0.000729 0.013470 8 C 0.294880 4.943891 0.438980 -0.016091 0.003928 -0.028420 9 C 0.006060 0.438980 4.760172 0.378235 -0.041556 0.441512 10 C -0.108619 -0.016091 0.378235 5.460861 0.347621 -0.079388 11 H 0.000729 0.003928 -0.041556 0.347621 0.586804 -0.007288 12 C 0.013470 -0.028420 0.441512 -0.079388 -0.007288 5.063545 13 C -0.000727 -0.037101 -0.005580 0.008300 0.000205 0.532877 14 C 0.007195 -0.008050 -0.033378 -0.000595 0.000023 -0.023354 15 C -0.088622 0.440252 -0.048429 0.016354 -0.000224 -0.064977 16 H -0.012543 -0.033346 0.004121 -0.000191 0.000002 0.000594 17 H -0.000191 0.002875 0.000964 0.000007 0.000000 0.004279 18 H 0.000016 0.000985 0.002505 -0.000214 -0.000017 -0.035583 19 H -0.000142 0.004470 -0.043162 -0.008821 0.006992 0.356524 20 C 0.286480 -0.038839 0.005996 -0.000522 0.000011 -0.000111 21 O -0.052860 0.004436 -0.000041 -0.000003 -0.000000 0.000000 22 H -0.113928 -0.000930 -0.000147 -0.000015 -0.000000 -0.000001 23 H -0.016817 -0.000201 0.000024 -0.000175 0.000002 0.000000 24 H -0.000184 0.000003 -0.000001 0.000008 -0.000000 0.000000 25 H 0.000016 -0.000001 0.000004 -0.000212 -0.000017 -0.000000 26 H -0.000158 0.000005 0.000368 -0.008806 0.007001 -0.000004 13 14 15 16 17 18 1 C -0.000338 0.000039 -0.001136 0.000019 -0.000000 0.000004 2 C 0.000002 0.000000 -0.000006 0.000000 0.000000 -0.000000 3 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000001 -0.000045 0.000000 -0.000000 0.000000 6 C 0.000022 -0.000162 0.010157 -0.000226 0.000003 -0.000001 7 C -0.000727 0.007195 -0.088622 -0.012543 -0.000191 0.000016 8 C -0.037101 -0.008050 0.440252 -0.033346 0.002875 0.000985 9 C -0.005580 -0.033378 -0.048429 0.004121 0.000964 0.002505 10 C 0.008300 -0.000595 0.016354 -0.000191 0.000007 -0.000214 11 H 0.000205 0.000023 -0.000224 0.000002 0.000000 -0.000017 12 C 0.532877 -0.023354 -0.064977 0.000594 0.004279 -0.035583 13 C 4.905568 0.481843 -0.021720 0.004445 -0.041230 0.357398 14 C 0.481843 4.886354 0.539012 -0.040846 0.358416 -0.039954 15 C -0.021720 0.539012 5.114901 0.349370 -0.036065 0.004182 16 H 0.004445 -0.040846 0.349370 0.579705 -0.005834 -0.000191 17 H -0.041230 0.358416 -0.036065 -0.005834 0.583751 -0.004524 18 H 0.357398 -0.039954 0.004182 -0.000191 -0.004524 0.583649 19 H -0.045031 0.004697 0.000331 0.000018 -0.000190 -0.005334 20 C -0.000003 0.000415 -0.016708 0.003268 0.000005 0.000000 21 O 0.000000 -0.000004 0.000076 0.000020 -0.000000 0.000000 22 H -0.000009 0.000662 0.000260 0.007177 0.000010 0.000000 23 H -0.000000 0.000000 0.000005 -0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000349 0.006875 -0.000010 -0.000103 0.005232 0.000952 2 C -0.000004 -0.000098 0.000000 0.000001 0.000324 0.004330 3 C -0.000000 -0.000015 -0.000007 -0.000000 0.004022 -0.042893 4 C -0.000000 0.000492 0.001220 0.000017 -0.041002 0.359868 5 C -0.000000 -0.014691 -0.012241 0.000229 0.336547 -0.036159 6 C 0.000005 -0.060625 -0.016184 0.003710 -0.021986 0.002705 7 C -0.000142 0.286480 -0.052860 -0.113928 -0.016817 -0.000184 8 C 0.004470 -0.038839 0.004436 -0.000930 -0.000201 0.000003 9 C -0.043162 0.005996 -0.000041 -0.000147 0.000024 -0.000001 10 C -0.008821 -0.000522 -0.000003 -0.000015 -0.000175 0.000008 11 H 0.006992 0.000011 -0.000000 -0.000000 0.000002 -0.000000 12 C 0.356524 -0.000111 0.000000 -0.000001 0.000000 0.000000 13 C -0.045031 -0.000003 0.000000 -0.000009 -0.000000 0.000000 14 C 0.004697 0.000415 -0.000004 0.000662 0.000000 -0.000000 15 C 0.000331 -0.016708 0.000076 0.000260 0.000005 -0.000000 16 H 0.000018 0.003268 0.000020 0.007177 -0.000000 0.000000 17 H -0.000190 0.000005 -0.000000 0.000010 0.000000 -0.000000 18 H -0.005334 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.593146 0.000001 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000001 4.762919 0.508478 0.357928 0.000490 -0.000001 21 O -0.000000 0.508478 8.015185 -0.053936 0.032182 0.000001 22 H -0.000000 0.357928 -0.053936 0.688791 0.000758 -0.000000 23 H 0.000000 0.000490 0.032182 0.000758 0.513405 -0.004929 24 H -0.000000 -0.000001 0.000001 -0.000000 -0.004929 0.583445 25 H -0.000000 0.000000 0.000000 0.000000 -0.000145 -0.004616 26 H 0.000004 0.000001 -0.000000 -0.000000 0.000013 -0.000189 25 26 1 C 0.002720 -0.044146 2 C -0.036141 0.356528 3 C 0.357643 -0.044472 4 C -0.039985 0.004661 5 C 0.003777 0.000276 6 C 0.000900 0.004329 7 C 0.000016 -0.000158 8 C -0.000001 0.000005 9 C 0.000004 0.000368 10 C -0.000212 -0.008806 11 H -0.000017 0.007001 12 C -0.000000 -0.000004 13 C -0.000000 -0.000000 14 C 0.000000 0.000000 15 C -0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000000 -0.000000 18 H -0.000000 -0.000000 19 H -0.000000 0.000004 20 C 0.000000 0.000001 21 O 0.000000 -0.000000 22 H 0.000000 -0.000000 23 H -0.000145 0.000013 24 H -0.004616 -0.000189 25 H 0.586188 -0.005369 26 H -0.005369 0.596525 Mulliken charges: 1 1 C 0.153902 2 C -0.186047 3 C -0.134826 4 C -0.133350 5 C -0.196403 6 C 0.072376 7 C -0.037698 8 C 0.073366 9 C 0.150125 10 C -0.287751 11 H 0.139940 12 C -0.180865 13 C -0.138922 14 C -0.132314 15 C -0.196969 16 H 0.144437 17 H 0.137723 18 H 0.137078 19 H 0.136147 20 C 0.198254 21 O -0.426311 22 H 0.109528 23 H 0.192251 24 H 0.137661 25 H 0.135236 26 H 0.133431 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153902 2 C -0.052616 3 C 0.000411 4 C 0.004311 5 C -0.004153 6 C 0.072376 7 C -0.037698 8 C 0.073366 9 C 0.150125 10 C -0.147810 12 C -0.044719 13 C -0.001844 14 C 0.005410 15 C -0.052532 20 C 0.307782 21 O -0.426311 Electronic spatial extent (au): = 3452.5014 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6705 Y= -3.1362 Z= 0.1693 Tot= 3.5574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6781 YY= -90.7134 ZZ= -95.0538 XY= -6.0183 XZ= 0.2091 YZ= 0.3838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8036 YY= -3.2316 ZZ= -7.5720 XY= -6.0183 XZ= 0.2091 YZ= 0.3838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1624 YYY= -43.9395 ZZZ= 0.0319 XYY= -20.4106 XXY= -5.1393 XXZ= -1.5387 XZZ= 2.3667 YZZ= 8.6296 YYZ= 1.7582 XYZ= 0.7735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2776.3566 YYYY= -1484.5907 ZZZZ= -97.7108 XXXY= -1.2838 XXXZ= 2.4805 YYYX= -62.0077 YYYZ= 2.3751 ZZZX= -0.1252 ZZZY= -0.1571 XXYY= -715.7149 XXZZ= -596.1721 YYZZ= -261.0299 XXYZ= -1.7934 YYXZ= 0.8234 ZZXY= 7.1551 N-N= 9.643349787605D+02 E-N=-3.443132978159D+03 KE= 6.466036663949D+02 B after Tr= -0.000417 -0.001813 0.002532 Rot= 0.999999 0.000445 0.000312 0.000880 Ang= 0.12 deg. Final structure in terms of initial Z-matrix: 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,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 C,9,B11,10,A10,1,D9,0 C,12,B12,9,A11,10,D10,0 C,13,B13,12,A12,9,D11,0 C,8,B14,9,A13,10,D12,0 H,15,B15,8,A14,9,D13,0 H,14,B16,15,A15,8,D14,0 H,13,B17,14,A16,15,D15,0 H,12,B18,9,A17,10,D16,0 C,7,B19,6,A18,1,D17,0 O,20,B20,7,A19,6,D18,0 H,20,B21,7,A20,6,D19,0 H,5,B22,6,A21,1,D20,0 H,4,B23,5,A22,6,D21,0 H,3,B24,4,A23,5,D22,0 H,2,B25,1,A24,6,D23,0 Variables: B1=1.42884486 B2=1.36829977 B3=1.4209329 B4=1.37369732 B5=1.44491907 B6=1.428663 B7=1.42960942 B8=1.44547945 B9=1.39696271 B10=1.08844814 B11=1.42937652 B12=1.36754638 B13=1.42106677 B14=1.4340108 B15=1.0822556 B16=1.08666642 B17=1.0861181 B18=1.08730205 B19=1.4799981 B20=1.22270583 B21=1.10493215 B22=1.07993308 B23=1.08687404 B24=1.08642518 B25=1.08734577 A1=120.84955247 A2=119.45752956 A3=121.50140759 A4=120.05728111 A5=119.14057069 A6=120.27431553 A7=119.29110011 A8=120.38176195 A9=118.8665214 A10=120.3825346 A11=121.06220139 A12=119.29034221 A13=116.36843475 A14=120.38070684 A15=119.30304782 A16=119.97053061 A17=118.1094538 A18=121.42747466 A19=127.40835196 A20=114.70959803 A21=118.49324356 A22=119.221838 A23=119.97081494 A24=118.2358286 D1=0.07969187 D2=-0.04182538 D3=-0.04930146 D4=-179.3037634 D5=-2.13280134 D6=2.38759189 D7=-179.83649176 D8=0.2485555 D9=178.89235688 D10=-178.79604181 D11=0.55101487 D12=177.73213639 D13=-176.96404869 D14=-179.87796295 D15=179.95158304 D16=0.77412352 D17=175.22672063 D18=12.5477836 D19=-165.8332304 D20=179.48985399 D21=179.84560751 D22=179.9544829 D23=179.96813587 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C15H10O1\BESSELMAN\22-May-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H10O 9-anthrald ehyde C1\\0,1\C,-0.0017645778,0.0092261158,0.0007184595\C,0.0014282089 ,0.0015855561,1.4295393281\C,1.1776917051,-0.0069172822,2.1285215606\C ,2.4104661514,-0.006424782,1.4218977357\C,2.4507534521,0.0015573042,0. 0488145081\C,1.2472224874,0.0091142844,-0.7257954197\C,1.2212683859,0. 0319876303,-2.1540395054\C,-0.0257816477,0.0087084258,-2.8526863334\C, -1.2590240247,0.014359929,-2.0987021514\C,-1.2084359422,0.0213171049,- 0.703059098\H,-2.1425372118,0.028928402,-0.144385445\C,-2.5174558344,0 .0034378776,-2.7764538127\C,-2.5831720981,-0.0280833582,-4.1420565673\ C,-1.378739374,-0.0621751635,-4.8954557545\C,-0.1521378932,-0.04913673 61,-4.2799477012\H,0.7291164001,-0.1060427105,-4.9055911808\H,-1.42911 93242,-0.1086125804,-5.9799599462\H,-3.5423236508,-0.0384566169,-4.651 5398615\H,-3.4232823734,0.0137220097,-2.1751233964\C,2.4664685389,0.13 80684804,-2.9468937223\O,3.6145915269,0.004649463,-2.5481174439\H,2.31 58368386,0.3917656931,-4.0117049103\H,3.3975999845,-0.0071372455,-0.47 0474916\H,3.3430382099,-0.0145889014,1.9800535257\H,1.1748449787,-0.01 40670672,3.2149194871\H,-0.9553732473,0.0024174871,1.9461156619\\Versi on=ES64L-G16RevC.01\State=1-A\HF=-652.8456932\RMSD=4.357e-09\RMSF=1.16 6e-05\Dipole=-1.390144,0.0527295,0.153359\Quadrupole=-3.2573137,-5.622 9718,8.8802855,0.343082,3.2334937,-0.0171136\PG=C01 [X(C15H10O1)]\\@ The archive entry for this job was punched. ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 48 minutes 18.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 3.2 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 18:44:44 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-13362/485053/Gau-416.chk" -------------------------- C15H10O 9-anthraldehyde C1 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0017645778,0.0092261158,0.0007184595 C,0,0.0014282089,0.0015855561,1.4295393281 C,0,1.1776917051,-0.0069172822,2.1285215606 C,0,2.4104661514,-0.006424782,1.4218977357 C,0,2.4507534521,0.0015573042,0.0488145081 C,0,1.2472224874,0.0091142844,-0.7257954197 C,0,1.2212683859,0.0319876303,-2.1540395054 C,0,-0.0257816477,0.0087084258,-2.8526863334 C,0,-1.2590240247,0.014359929,-2.0987021514 C,0,-1.2084359422,0.0213171049,-0.703059098 H,0,-2.1425372118,0.028928402,-0.144385445 C,0,-2.5174558344,0.0034378776,-2.7764538127 C,0,-2.5831720981,-0.0280833582,-4.1420565673 C,0,-1.378739374,-0.0621751635,-4.8954557545 C,0,-0.1521378932,-0.0491367361,-4.2799477012 H,0,0.7291164001,-0.1060427105,-4.9055911808 H,0,-1.4291193242,-0.1086125804,-5.9799599462 H,0,-3.5423236508,-0.0384566169,-4.6515398615 H,0,-3.4232823734,0.0137220097,-2.1751233964 C,0,2.4664685389,0.1380684804,-2.9468937223 O,0,3.6145915269,0.004649463,-2.5481174439 H,0,2.3158368386,0.3917656931,-4.0117049103 H,0,3.3975999845,-0.0071372455,-0.470474916 H,0,3.3430382099,-0.0145889014,1.9800535257 H,0,1.1748449787,-0.0140670672,3.2149194871 H,0,-0.9553732473,0.0024174871,1.9461156619 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4288 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4449 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.397 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3683 calculate D2E/DX2 analytically ! ! R5 R(2,26) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4209 calculate D2E/DX2 analytically ! ! R7 R(3,25) 1.0864 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3737 calculate D2E/DX2 analytically ! ! R9 R(4,24) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4313 calculate D2E/DX2 analytically ! ! R11 R(5,23) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4287 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4296 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.48 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4455 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.434 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3966 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.4294 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0884 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3675 calculate D2E/DX2 analytically ! ! R21 R(12,19) 1.0873 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.4211 calculate D2E/DX2 analytically ! ! R23 R(13,18) 1.0861 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3724 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0867 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.0823 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.2227 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.1049 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0573 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.3818 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 119.5606 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8496 calculate D2E/DX2 analytically ! ! A5 A(1,2,26) 118.2358 calculate D2E/DX2 analytically ! ! A6 A(3,2,26) 120.9146 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4575 calculate D2E/DX2 analytically ! ! A8 A(2,3,25) 120.5717 calculate D2E/DX2 analytically ! ! A9 A(4,3,25) 119.9708 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.5014 calculate D2E/DX2 analytically ! ! A11 A(3,4,24) 119.2766 calculate D2E/DX2 analytically ! ! A12 A(5,4,24) 119.2218 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.0863 calculate D2E/DX2 analytically ! ! A14 A(4,5,23) 120.418 calculate D2E/DX2 analytically ! ! A15 A(6,5,23) 118.4932 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.0479 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.1406 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 123.8074 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.2743 calculate D2E/DX2 analytically ! ! A20 A(6,7,20) 121.4275 calculate D2E/DX2 analytically ! ! A21 A(8,7,20) 118.2473 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 119.2911 calculate D2E/DX2 analytically ! ! A23 A(7,8,15) 124.3271 calculate D2E/DX2 analytically ! ! A24 A(9,8,15) 116.3684 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 119.3657 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 120.2504 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 120.3825 calculate D2E/DX2 analytically ! ! A28 A(1,10,9) 122.3236 calculate D2E/DX2 analytically ! ! A29 A(1,10,11) 118.8665 calculate D2E/DX2 analytically ! ! A30 A(9,10,11) 118.8083 calculate D2E/DX2 analytically ! ! A31 A(9,12,13) 121.0622 calculate D2E/DX2 analytically ! ! A32 A(9,12,19) 118.1095 calculate D2E/DX2 analytically ! ! A33 A(13,12,19) 120.8269 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 119.2903 calculate D2E/DX2 analytically ! ! A35 A(12,13,18) 120.7356 calculate D2E/DX2 analytically ! ! A36 A(14,13,18) 119.9705 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 121.2987 calculate D2E/DX2 analytically ! ! A38 A(13,14,17) 119.3958 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 119.303 calculate D2E/DX2 analytically ! ! A40 A(8,15,14) 121.7021 calculate D2E/DX2 analytically ! ! A41 A(8,15,16) 120.3807 calculate D2E/DX2 analytically ! ! A42 A(14,15,16) 117.9039 calculate D2E/DX2 analytically ! ! A43 A(7,20,21) 127.4084 calculate D2E/DX2 analytically ! ! A44 A(7,20,22) 114.7096 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 117.8634 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0493 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,26) 179.9681 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -179.8365 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,26) 0.1809 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0191 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.3038 calculate D2E/DX2 analytically ! ! D7 D(10,1,6,5) 179.7698 calculate D2E/DX2 analytically ! ! D8 D(10,1,6,7) 0.4852 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,9) -179.284 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,11) 0.2486 calculate D2E/DX2 analytically ! ! D11 D(6,1,10,9) 0.9278 calculate D2E/DX2 analytically ! ! D12 D(6,1,10,11) -179.5397 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0797 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,25) -179.9166 calculate D2E/DX2 analytically ! ! D15 D(26,2,3,4) -179.9382 calculate D2E/DX2 analytically ! ! D16 D(26,2,3,25) 0.0655 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.0418 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,24) -179.9156 calculate D2E/DX2 analytically ! ! D19 D(25,3,4,5) 179.9545 calculate D2E/DX2 analytically ! ! D20 D(25,3,4,24) 0.0807 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.0282 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,23) -179.4503 calculate D2E/DX2 analytically ! ! D23 D(24,4,5,6) 179.8456 calculate D2E/DX2 analytically ! ! D24 D(24,4,5,23) 0.4235 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0569 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 179.3049 calculate D2E/DX2 analytically ! ! D27 D(23,5,6,1) 179.4899 calculate D2E/DX2 analytically ! ! D28 D(23,5,6,7) -1.2621 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) -2.1328 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,20) 175.2267 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 178.634 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,20) -4.0065 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 2.3876 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,15) -176.2304 calculate D2E/DX2 analytically ! ! D35 D(20,7,8,9) -175.0548 calculate D2E/DX2 analytically ! ! D36 D(20,7,8,15) 6.3272 calculate D2E/DX2 analytically ! ! D37 D(6,7,20,21) 12.5478 calculate D2E/DX2 analytically ! ! D38 D(6,7,20,22) -165.8332 calculate D2E/DX2 analytically ! ! D39 D(8,7,20,21) -170.0408 calculate D2E/DX2 analytically ! ! D40 D(8,7,20,22) 11.5782 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,10) -0.9941 calculate D2E/DX2 analytically ! ! D42 D(7,8,9,12) 179.442 calculate D2E/DX2 analytically ! ! D43 D(15,8,9,10) 177.7321 calculate D2E/DX2 analytically ! ! D44 D(15,8,9,12) -1.8318 calculate D2E/DX2 analytically ! ! D45 D(7,8,15,14) -179.6604 calculate D2E/DX2 analytically ! ! D46 D(7,8,15,16) 1.6907 calculate D2E/DX2 analytically ! ! D47 D(9,8,15,14) 1.6849 calculate D2E/DX2 analytically ! ! D48 D(9,8,15,16) -176.964 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,1) -0.671 calculate D2E/DX2 analytically ! ! D50 D(8,9,10,11) 179.7962 calculate D2E/DX2 analytically ! ! D51 D(12,9,10,1) 178.8924 calculate D2E/DX2 analytically ! ! D52 D(12,9,10,11) -0.6405 calculate D2E/DX2 analytically ! ! D53 D(8,9,12,13) 0.7635 calculate D2E/DX2 analytically ! ! D54 D(8,9,12,19) -179.6664 calculate D2E/DX2 analytically ! ! D55 D(10,9,12,13) -178.796 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,19) 0.7741 calculate D2E/DX2 analytically ! ! D57 D(9,12,13,14) 0.551 calculate D2E/DX2 analytically ! ! D58 D(9,12,13,18) 179.8642 calculate D2E/DX2 analytically ! ! D59 D(19,12,13,14) -179.0075 calculate D2E/DX2 analytically ! ! D60 D(19,12,13,18) 0.3057 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,15) -0.7299 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,17) 178.7065 calculate D2E/DX2 analytically ! ! D63 D(18,13,14,15) 179.9516 calculate D2E/DX2 analytically ! ! D64 D(18,13,14,17) -0.612 calculate D2E/DX2 analytically ! ! D65 D(13,14,15,8) -0.4411 calculate D2E/DX2 analytically ! ! D66 D(13,14,15,16) 178.24 calculate D2E/DX2 analytically ! ! D67 D(17,14,15,8) -179.878 calculate D2E/DX2 analytically ! ! D68 D(17,14,15,16) -1.1969 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 -0.001765 0.009226 0.000718 2 6 0 0.001428 0.001586 1.429539 3 6 0 1.177692 -0.006917 2.128522 4 6 0 2.410466 -0.006425 1.421898 5 6 0 2.450753 0.001557 0.048815 6 6 0 1.247222 0.009114 -0.725795 7 6 0 1.221268 0.031988 -2.154040 8 6 0 -0.025782 0.008708 -2.852686 9 6 0 -1.259024 0.014360 -2.098702 10 6 0 -1.208436 0.021317 -0.703059 11 1 0 -2.142537 0.028928 -0.144385 12 6 0 -2.517456 0.003438 -2.776454 13 6 0 -2.583172 -0.028083 -4.142057 14 6 0 -1.378739 -0.062175 -4.895456 15 6 0 -0.152138 -0.049137 -4.279948 16 1 0 0.729116 -0.106043 -4.905591 17 1 0 -1.429119 -0.108613 -5.979960 18 1 0 -3.542324 -0.038457 -4.651540 19 1 0 -3.423282 0.013722 -2.175123 20 6 0 2.466469 0.138068 -2.946894 21 8 0 3.614592 0.004649 -2.548117 22 1 0 2.315837 0.391766 -4.011705 23 1 0 3.397600 -0.007137 -0.470475 24 1 0 3.343038 -0.014589 1.980054 25 1 0 1.174845 -0.014067 3.214919 26 1 0 -0.955373 0.002417 1.946116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428845 0.000000 3 C 2.432884 1.368300 0.000000 4 C 2.799795 2.409063 1.420933 0.000000 5 C 2.453002 2.811689 2.438430 1.373697 0.000000 6 C 1.444919 2.489483 2.855209 2.442532 1.431281 7 C 2.477763 3.785627 4.282959 3.768686 2.522920 8 C 2.853506 4.282318 5.124551 4.920122 3.814706 9 C 2.447099 3.746651 4.879289 5.085294 4.286542 10 C 1.396963 2.451966 3.703006 4.196744 3.735689 11 H 2.145775 2.659807 4.023843 4.815011 4.597433 12 C 3.747189 4.902567 6.141092 6.473845 5.715352 13 C 4.881357 6.141964 7.311956 7.476261 6.550167 14 C 5.086618 6.474140 7.474935 7.366827 6.254189 15 C 4.283704 5.711777 6.545129 6.251384 5.051316 16 H 4.961789 6.377695 7.049098 6.547822 5.246117 17 H 6.149776 7.547138 8.517821 8.339086 7.170193 18 H 5.846481 7.038416 8.261282 8.504315 7.616555 19 H 4.054762 4.972161 6.300059 6.853582 6.280951 20 C 3.846712 5.024760 5.238493 4.371539 2.998858 21 O 4.424321 5.373706 5.273478 4.148622 2.845801 22 H 4.649425 5.925864 6.257532 5.448995 4.081456 23 H 3.431905 3.891544 3.418008 2.134364 1.079933 24 H 3.886649 3.386692 2.170444 1.086874 2.127467 25 H 3.422870 2.136524 1.086425 2.177555 3.413562 26 H 2.166561 1.087346 2.140870 3.406429 3.898904 6 7 8 9 10 6 C 0.000000 7 C 1.428663 0.000000 8 C 2.478751 1.429609 0.000000 9 C 2.857651 2.480972 1.445479 0.000000 10 C 2.455794 2.830004 2.453513 1.396577 0.000000 11 H 3.439317 3.918406 3.437435 2.144799 1.088448 12 C 4.286961 3.790287 2.492846 1.429377 2.452105 13 C 5.132655 4.292970 2.864276 2.435255 3.703923 14 C 4.928167 3.779454 2.451209 2.800361 4.196685 15 C 3.820157 2.532254 1.434011 2.446847 3.730263 16 H 4.213358 2.798625 2.190310 3.441776 4.629428 17 H 5.897704 4.656392 3.429717 3.886929 5.283111 18 H 6.193019 5.379059 3.950211 3.425380 4.587058 19 H 4.890214 4.644635 3.464409 2.165607 2.659431 20 C 2.537019 1.479998 2.497383 3.822830 4.307360 21 O 2.987526 2.425704 3.653094 4.894302 5.163924 22 H 3.476429 2.185965 2.640688 4.072057 4.848182 23 H 2.165543 2.751788 4.170698 4.933126 4.611992 24 H 3.422663 4.647021 5.891083 6.149477 5.283588 25 H 3.941448 5.369357 6.185294 5.844579 4.586048 26 H 3.462742 4.642189 4.888014 4.056217 2.661301 11 12 13 14 15 11 H 0.000000 12 C 2.658759 0.000000 13 C 4.022286 1.367546 0.000000 14 C 4.812936 2.406481 1.421067 0.000000 15 C 4.590279 2.803210 2.435033 1.372433 0.000000 16 H 5.561807 3.883998 3.400047 2.108337 1.082256 17 H 5.880630 3.385186 2.171684 1.086666 2.127031 18 H 4.719998 2.137301 1.086118 2.177419 3.410506 19 H 2.400924 1.087302 2.139243 3.403840 3.890324 20 C 5.395266 4.988655 5.191810 4.315393 2.944347 21 O 6.238834 6.136297 6.399530 5.517954 4.146128 22 H 5.913113 5.003735 4.918694 3.825829 2.521358 23 H 5.549843 6.348664 7.017876 6.511290 5.207157 24 H 5.882744 7.547853 8.520586 8.340868 7.169733 25 H 4.721420 7.037751 8.261234 8.503017 7.611514 26 H 2.404216 4.974210 6.302103 6.854962 6.277875 16 17 18 19 20 16 H 0.000000 17 H 2.410862 0.000000 18 H 4.279522 2.497049 0.000000 19 H 4.971138 4.297491 2.479825 0.000000 20 C 2.629540 4.943273 6.248405 5.941402 0.000000 21 O 3.727721 6.101589 7.459737 7.047757 1.222706 22 H 1.887996 4.260176 5.908682 6.037668 1.104932 23 H 5.176953 7.325431 8.102149 7.030697 2.649668 24 H 7.365667 9.281387 9.559645 7.940365 5.006644 25 H 8.133254 9.556954 9.172429 7.084921 6.297569 26 H 7.056568 7.940997 7.086822 4.803677 5.972348 21 22 23 24 25 21 O 0.000000 22 H 1.994671 0.000000 23 H 2.088976 3.724197 0.000000 24 H 4.536347 6.092736 2.451147 0.000000 25 H 6.258219 7.327391 4.303815 2.495187 0.000000 26 H 6.409580 6.807939 4.978793 4.298579 2.479509 26 26 H 0.000000 Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099763 -1.195982 0.008117 2 6 0 2.281364 -1.999338 0.002065 3 6 0 3.521952 -1.422439 -0.017251 4 6 0 3.633789 -0.005969 -0.029724 5 6 0 2.522739 0.801853 -0.023696 6 6 0 1.204319 0.245088 -0.005142 7 6 0 0.010427 1.029459 0.016368 8 6 0 -1.269957 0.393644 0.004603 9 6 0 -1.342923 -1.049872 0.023277 10 6 0 -0.161919 -1.795252 0.031316 11 1 0 -0.227427 -2.881587 0.048777 12 6 0 -2.612416 -1.706763 0.024004 13 6 0 -3.777261 -0.991034 -0.008415 14 6 0 -3.720193 0.428114 -0.055243 15 6 0 -2.520041 1.093849 -0.053611 16 1 0 -2.539869 2.173890 -0.119918 17 1 0 -4.644343 0.997821 -0.102410 18 1 0 -4.739002 -1.495718 -0.009901 19 1 0 -2.626740 -2.793788 0.043907 20 6 0 0.058558 2.505755 0.109258 21 8 0 1.034803 3.227652 -0.035031 22 1 0 -0.904486 2.984214 0.363222 23 1 0 2.627952 1.876487 -0.042321 24 1 0 4.620643 0.449151 -0.046457 25 1 0 4.417395 -2.037634 -0.023141 26 1 0 2.168259 -3.080731 0.012923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9706570 0.4417618 0.3037572 Standard basis: 6-31G(d) (6D, 7F) There are 260 symmetry adapted cartesian basis functions of A symmetry. There are 260 symmetry adapted basis functions of A symmetry. 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3349787605 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Initial guess from the checkpoint file: "/scratch/webmo-13362/485053/Gau-416.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) = -652.845693159 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 260 NBasis= 260 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 260 NOA= 54 NOB= 54 NVA= 206 NVB= 206 **** Warning!!: The largest alpha MO coefficient is 0.10477552D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.37D-14 1.23D-09 XBig12= 5.42D+02 1.60D+01. AX will form 48 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.37D-14 1.23D-09 XBig12= 6.97D+01 1.28D+00. 78 vectors produced by pass 2 Test12= 1.37D-14 1.23D-09 XBig12= 9.79D-01 2.06D-01. 78 vectors produced by pass 3 Test12= 1.37D-14 1.23D-09 XBig12= 3.50D-03 5.62D-03. 78 vectors produced by pass 4 Test12= 1.37D-14 1.23D-09 XBig12= 5.97D-06 2.30D-04. 67 vectors produced by pass 5 Test12= 1.37D-14 1.23D-09 XBig12= 5.81D-09 5.73D-06. 12 vectors produced by pass 6 Test12= 1.37D-14 1.23D-09 XBig12= 4.48D-12 1.81D-07. 2 vectors produced by pass 7 Test12= 1.37D-14 1.23D-09 XBig12= 3.97D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 471 with 81 vectors. Isotropic polarizability for W= 0.000000 170.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13705 -10.26795 -10.21971 -10.21329 -10.21105 Alpha occ. eigenvalues -- -10.21009 -10.20854 -10.20734 -10.20399 -10.20331 Alpha occ. eigenvalues -- -10.20112 -10.20105 -10.19886 -10.19708 -10.19597 Alpha occ. eigenvalues -- -10.18515 -1.03143 -0.89007 -0.85686 -0.80978 Alpha occ. eigenvalues -- -0.79825 -0.75797 -0.74737 -0.71830 -0.66209 Alpha occ. eigenvalues -- -0.63901 -0.62411 -0.59803 -0.56925 -0.54553 Alpha occ. eigenvalues -- -0.53082 -0.50503 -0.47514 -0.47144 -0.46776 Alpha occ. eigenvalues -- -0.45459 -0.44300 -0.42323 -0.41898 -0.41439 Alpha occ. eigenvalues -- -0.40801 -0.39916 -0.38585 -0.37808 -0.36800 Alpha occ. eigenvalues -- -0.35361 -0.34669 -0.34250 -0.31028 -0.30105 Alpha occ. eigenvalues -- -0.26262 -0.24936 -0.24181 -0.20642 Alpha virt. eigenvalues -- -0.08760 -0.02227 -0.02031 0.00020 0.05217 Alpha virt. eigenvalues -- 0.07366 0.08803 0.09689 0.10943 0.12901 Alpha virt. eigenvalues -- 0.14691 0.15196 0.15890 0.16833 0.18052 Alpha virt. eigenvalues -- 0.19741 0.21495 0.22419 0.22896 0.24206 Alpha virt. eigenvalues -- 0.26183 0.27328 0.29246 0.30391 0.31232 Alpha virt. eigenvalues -- 0.31772 0.33442 0.35957 0.38686 0.41161 Alpha virt. eigenvalues -- 0.45136 0.47018 0.48501 0.49269 0.49529 Alpha virt. eigenvalues -- 0.51968 0.52236 0.53192 0.54083 0.54189 Alpha virt. eigenvalues -- 0.55164 0.55525 0.56342 0.57096 0.57615 Alpha virt. eigenvalues -- 0.58334 0.59084 0.59336 0.59605 0.60484 Alpha virt. eigenvalues -- 0.60906 0.61754 0.62080 0.62219 0.62671 Alpha virt. eigenvalues -- 0.63202 0.64488 0.67108 0.67576 0.68843 Alpha virt. eigenvalues -- 0.72571 0.72600 0.74314 0.79714 0.80955 Alpha virt. eigenvalues -- 0.82036 0.82238 0.82973 0.83190 0.83354 Alpha virt. eigenvalues -- 0.84956 0.86558 0.88278 0.88420 0.88907 Alpha virt. eigenvalues -- 0.91316 0.91887 0.92451 0.93584 0.95252 Alpha virt. eigenvalues -- 0.96423 0.97695 0.99177 1.01892 1.02188 Alpha virt. eigenvalues -- 1.03326 1.05527 1.05761 1.09079 1.10855 Alpha virt. eigenvalues -- 1.13323 1.15261 1.16925 1.18397 1.19945 Alpha virt. eigenvalues -- 1.22096 1.23298 1.24473 1.25827 1.30676 Alpha virt. eigenvalues -- 1.31723 1.33221 1.35721 1.38373 1.39670 Alpha virt. eigenvalues -- 1.43104 1.43220 1.45340 1.45627 1.46642 Alpha virt. eigenvalues -- 1.47945 1.48140 1.48440 1.49378 1.49834 Alpha virt. eigenvalues -- 1.51617 1.53231 1.57058 1.60405 1.66773 Alpha virt. eigenvalues -- 1.71223 1.71975 1.73593 1.73928 1.77724 Alpha virt. eigenvalues -- 1.80094 1.81759 1.82355 1.84836 1.87182 Alpha virt. eigenvalues -- 1.89793 1.90052 1.90667 1.91282 1.92364 Alpha virt. eigenvalues -- 1.92606 1.94257 1.95851 1.96499 1.99594 Alpha virt. eigenvalues -- 2.00978 2.05021 2.05813 2.08068 2.09986 Alpha virt. eigenvalues -- 2.12050 2.13409 2.14743 2.17387 2.20782 Alpha virt. eigenvalues -- 2.21187 2.23398 2.23474 2.26114 2.26472 Alpha virt. eigenvalues -- 2.30192 2.31210 2.32221 2.35517 2.35826 Alpha virt. eigenvalues -- 2.38035 2.40420 2.42974 2.46509 2.50098 Alpha virt. eigenvalues -- 2.55665 2.59308 2.60223 2.64615 2.65250 Alpha virt. eigenvalues -- 2.65772 2.65890 2.66935 2.67881 2.72772 Alpha virt. eigenvalues -- 2.73298 2.75259 2.81006 2.82377 2.83939 Alpha virt. eigenvalues -- 2.87897 2.92649 2.93686 2.98074 3.01136 Alpha virt. eigenvalues -- 3.11081 3.19209 3.29199 3.44786 3.47856 Alpha virt. eigenvalues -- 3.97699 4.05521 4.07649 4.09335 4.10075 Alpha virt. eigenvalues -- 4.11484 4.12597 4.16583 4.23669 4.29448 Alpha virt. eigenvalues -- 4.32718 4.34386 4.43689 4.48954 4.64911 Alpha virt. eigenvalues -- 4.86503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.794017 0.437074 -0.003572 -0.038837 -0.049582 0.426508 2 C 0.437074 5.073021 0.529523 -0.020867 -0.065567 -0.025183 3 C -0.003572 0.529523 4.908436 0.473654 -0.017013 -0.037814 4 C -0.038837 -0.020867 0.473654 4.937609 0.496186 -0.007274 5 C -0.049582 -0.065567 -0.017013 0.496186 5.154076 0.461283 6 C 0.426508 -0.025183 -0.037814 -0.007274 0.461283 4.894276 7 C -0.000805 0.014077 -0.000941 0.008542 -0.087116 0.355658 8 C -0.050038 0.000232 0.000011 -0.000198 0.011123 -0.006224 9 C 0.023679 0.007288 -0.000338 0.000049 -0.001109 -0.046342 10 C 0.370386 -0.080956 0.008389 -0.000808 0.016669 -0.013665 11 H -0.040687 -0.007253 0.000210 0.000023 -0.000232 0.003783 12 C 0.007501 -0.000275 0.000002 0.000000 -0.000008 -0.000031 13 C -0.000338 0.000002 -0.000000 -0.000000 0.000000 0.000022 14 C 0.000039 0.000000 -0.000000 -0.000000 0.000001 -0.000162 15 C -0.001136 -0.000006 0.000000 0.000000 -0.000045 0.010157 16 H 0.000019 0.000000 -0.000000 0.000000 0.000000 -0.000226 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000003 18 H 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 19 H 0.000349 -0.000004 -0.000000 -0.000000 -0.000000 0.000005 20 C 0.006875 -0.000098 -0.000015 0.000492 -0.014691 -0.060625 21 O -0.000010 0.000000 -0.000007 0.001220 -0.012241 -0.016184 22 H -0.000103 0.000001 -0.000000 0.000017 0.000229 0.003710 23 H 0.005232 0.000324 0.004022 -0.041002 0.336547 -0.021986 24 H 0.000952 0.004330 -0.042893 0.359868 -0.036159 0.002705 25 H 0.002720 -0.036141 0.357643 -0.039985 0.003777 0.000900 26 H -0.044146 0.356528 -0.044472 0.004661 0.000276 0.004329 7 8 9 10 11 12 1 C -0.000805 -0.050038 0.023679 0.370386 -0.040687 0.007501 2 C 0.014077 0.000232 0.007288 -0.080956 -0.007253 -0.000275 3 C -0.000941 0.000011 -0.000338 0.008389 0.000210 0.000002 4 C 0.008542 -0.000198 0.000049 -0.000808 0.000023 0.000000 5 C -0.087116 0.011123 -0.001109 0.016669 -0.000232 -0.000008 6 C 0.355658 -0.006224 -0.046342 -0.013665 0.003783 -0.000031 7 C 5.534228 0.294880 0.006060 -0.108619 0.000729 0.013470 8 C 0.294880 4.943890 0.438980 -0.016091 0.003928 -0.028420 9 C 0.006060 0.438980 4.760173 0.378235 -0.041556 0.441512 10 C -0.108619 -0.016091 0.378235 5.460861 0.347621 -0.079388 11 H 0.000729 0.003928 -0.041556 0.347621 0.586804 -0.007288 12 C 0.013470 -0.028420 0.441512 -0.079388 -0.007288 5.063546 13 C -0.000727 -0.037101 -0.005580 0.008300 0.000205 0.532877 14 C 0.007195 -0.008050 -0.033378 -0.000595 0.000023 -0.023354 15 C -0.088622 0.440252 -0.048429 0.016354 -0.000224 -0.064977 16 H -0.012543 -0.033346 0.004121 -0.000191 0.000002 0.000594 17 H -0.000191 0.002875 0.000964 0.000007 0.000000 0.004279 18 H 0.000016 0.000985 0.002505 -0.000214 -0.000017 -0.035583 19 H -0.000142 0.004470 -0.043162 -0.008821 0.006992 0.356524 20 C 0.286480 -0.038839 0.005996 -0.000522 0.000011 -0.000111 21 O -0.052860 0.004436 -0.000041 -0.000003 -0.000000 0.000000 22 H -0.113928 -0.000930 -0.000147 -0.000015 -0.000000 -0.000001 23 H -0.016817 -0.000201 0.000024 -0.000175 0.000002 0.000000 24 H -0.000184 0.000003 -0.000001 0.000008 -0.000000 0.000000 25 H 0.000016 -0.000001 0.000004 -0.000212 -0.000017 -0.000000 26 H -0.000158 0.000005 0.000368 -0.008806 0.007001 -0.000004 13 14 15 16 17 18 1 C -0.000338 0.000039 -0.001136 0.000019 -0.000000 0.000004 2 C 0.000002 0.000000 -0.000006 0.000000 0.000000 -0.000000 3 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000001 -0.000045 0.000000 -0.000000 0.000000 6 C 0.000022 -0.000162 0.010157 -0.000226 0.000003 -0.000001 7 C -0.000727 0.007195 -0.088622 -0.012543 -0.000191 0.000016 8 C -0.037101 -0.008050 0.440252 -0.033346 0.002875 0.000985 9 C -0.005580 -0.033378 -0.048429 0.004121 0.000964 0.002505 10 C 0.008300 -0.000595 0.016354 -0.000191 0.000007 -0.000214 11 H 0.000205 0.000023 -0.000224 0.000002 0.000000 -0.000017 12 C 0.532877 -0.023354 -0.064977 0.000594 0.004279 -0.035583 13 C 4.905569 0.481843 -0.021720 0.004445 -0.041230 0.357398 14 C 0.481843 4.886354 0.539012 -0.040846 0.358416 -0.039954 15 C -0.021720 0.539012 5.114901 0.349370 -0.036065 0.004182 16 H 0.004445 -0.040846 0.349370 0.579705 -0.005834 -0.000191 17 H -0.041230 0.358416 -0.036065 -0.005834 0.583751 -0.004524 18 H 0.357398 -0.039954 0.004182 -0.000191 -0.004524 0.583649 19 H -0.045031 0.004697 0.000331 0.000018 -0.000190 -0.005334 20 C -0.000003 0.000415 -0.016708 0.003268 0.000005 0.000000 21 O 0.000000 -0.000004 0.000076 0.000020 -0.000000 0.000000 22 H -0.000009 0.000662 0.000260 0.007177 0.000010 0.000000 23 H -0.000000 0.000000 0.000005 -0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000349 0.006875 -0.000010 -0.000103 0.005232 0.000952 2 C -0.000004 -0.000098 0.000000 0.000001 0.000324 0.004330 3 C -0.000000 -0.000015 -0.000007 -0.000000 0.004022 -0.042893 4 C -0.000000 0.000492 0.001220 0.000017 -0.041002 0.359868 5 C -0.000000 -0.014691 -0.012241 0.000229 0.336547 -0.036159 6 C 0.000005 -0.060625 -0.016184 0.003710 -0.021986 0.002705 7 C -0.000142 0.286480 -0.052860 -0.113928 -0.016817 -0.000184 8 C 0.004470 -0.038839 0.004436 -0.000930 -0.000201 0.000003 9 C -0.043162 0.005996 -0.000041 -0.000147 0.000024 -0.000001 10 C -0.008821 -0.000522 -0.000003 -0.000015 -0.000175 0.000008 11 H 0.006992 0.000011 -0.000000 -0.000000 0.000002 -0.000000 12 C 0.356524 -0.000111 0.000000 -0.000001 0.000000 0.000000 13 C -0.045031 -0.000003 0.000000 -0.000009 -0.000000 0.000000 14 C 0.004697 0.000415 -0.000004 0.000662 0.000000 -0.000000 15 C 0.000331 -0.016708 0.000076 0.000260 0.000005 -0.000000 16 H 0.000018 0.003268 0.000020 0.007177 -0.000000 0.000000 17 H -0.000190 0.000005 -0.000000 0.000010 0.000000 -0.000000 18 H -0.005334 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.593146 0.000001 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000001 4.762918 0.508478 0.357928 0.000490 -0.000001 21 O -0.000000 0.508478 8.015185 -0.053936 0.032182 0.000001 22 H -0.000000 0.357928 -0.053936 0.688791 0.000758 -0.000000 23 H 0.000000 0.000490 0.032182 0.000758 0.513405 -0.004929 24 H -0.000000 -0.000001 0.000001 -0.000000 -0.004929 0.583445 25 H -0.000000 0.000000 0.000000 0.000000 -0.000145 -0.004616 26 H 0.000004 0.000001 -0.000000 -0.000000 0.000013 -0.000189 25 26 1 C 0.002720 -0.044146 2 C -0.036141 0.356528 3 C 0.357643 -0.044472 4 C -0.039985 0.004661 5 C 0.003777 0.000276 6 C 0.000900 0.004329 7 C 0.000016 -0.000158 8 C -0.000001 0.000005 9 C 0.000004 0.000368 10 C -0.000212 -0.008806 11 H -0.000017 0.007001 12 C -0.000000 -0.000004 13 C -0.000000 -0.000000 14 C 0.000000 0.000000 15 C -0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000000 -0.000000 18 H -0.000000 -0.000000 19 H -0.000000 0.000004 20 C 0.000000 0.000001 21 O 0.000000 -0.000000 22 H 0.000000 -0.000000 23 H -0.000145 0.000013 24 H -0.004616 -0.000189 25 H 0.586188 -0.005369 26 H -0.005369 0.596526 Mulliken charges: 1 1 C 0.153902 2 C -0.186047 3 C -0.134826 4 C -0.133350 5 C -0.196403 6 C 0.072376 7 C -0.037698 8 C 0.073366 9 C 0.150125 10 C -0.287751 11 H 0.139940 12 C -0.180866 13 C -0.138922 14 C -0.132314 15 C -0.196969 16 H 0.144437 17 H 0.137723 18 H 0.137078 19 H 0.136147 20 C 0.198254 21 O -0.426311 22 H 0.109528 23 H 0.192251 24 H 0.137661 25 H 0.135236 26 H 0.133431 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153902 2 C -0.052616 3 C 0.000410 4 C 0.004311 5 C -0.004152 6 C 0.072376 7 C -0.037698 8 C 0.073366 9 C 0.150125 10 C -0.147811 12 C -0.044719 13 C -0.001844 14 C 0.005410 15 C -0.052532 20 C 0.307782 21 O -0.426311 APT charges: 1 1 C -0.127877 2 C 0.033887 3 C -0.052138 4 C 0.069468 5 C -0.118447 6 C 0.080592 7 C -0.389066 8 C 0.094475 9 C -0.139996 10 C 0.166351 11 H 0.023271 12 C 0.057272 13 C -0.073894 14 C 0.055354 15 C -0.067584 16 H 0.038301 17 H 0.014115 18 H 0.016160 19 H 0.021677 20 C 0.913548 21 O -0.709054 22 H -0.054994 23 H 0.103296 24 H 0.012078 25 H 0.013822 26 H 0.019381 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.127877 2 C 0.053269 3 C -0.038316 4 C 0.081546 5 C -0.015151 6 C 0.080592 7 C -0.389066 8 C 0.094475 9 C -0.139996 10 C 0.189622 12 C 0.078949 13 C -0.057734 14 C 0.069469 15 C -0.029283 20 C 0.858554 21 O -0.709054 Electronic spatial extent (au): = 3452.5014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6705 Y= -3.1362 Z= 0.1693 Tot= 3.5574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6782 YY= -90.7134 ZZ= -95.0538 XY= -6.0183 XZ= 0.2091 YZ= 0.3838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8036 YY= -3.2316 ZZ= -7.5720 XY= -6.0183 XZ= 0.2091 YZ= 0.3838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1623 YYY= -43.9395 ZZZ= 0.0319 XYY= -20.4106 XXY= -5.1392 XXZ= -1.5387 XZZ= 2.3667 YZZ= 8.6296 YYZ= 1.7582 XYZ= 0.7735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2776.3576 YYYY= -1484.5909 ZZZZ= -97.7108 XXXY= -1.2837 XXXZ= 2.4805 YYYX= -62.0077 YYYZ= 2.3751 ZZZX= -0.1252 ZZZY= -0.1571 XXYY= -715.7150 XXZZ= -596.1721 YYZZ= -261.0299 XXYZ= -1.7934 YYXZ= 0.8234 ZZXY= 7.1551 N-N= 9.643349787605D+02 E-N=-3.443132969909D+03 KE= 6.466036657856D+02 Exact polarizability: 277.641 -2.618 184.632 -0.781 -0.640 49.467 Approx polarizability: 481.873 6.186 364.075 -2.333 -3.189 80.193 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 --- -2.8035 -0.0002 0.0003 0.0005 2.9553 3.4623 Low frequencies --- 60.3941 89.4200 107.7256 Diagonal vibrational polarizability: 5.1732168 12.7994600 35.7281780 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 -- 60.3937 89.4200 107.7256 Red. masses -- 4.8525 3.5424 3.6725 Frc consts -- 0.0104 0.0167 0.0251 IR Inten -- 1.4195 5.0212 0.4571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.08 -0.00 0.02 -0.05 -0.00 0.01 0.09 2 6 0.00 -0.00 0.06 -0.01 0.01 0.00 -0.00 0.00 0.20 3 6 -0.00 0.00 -0.09 -0.01 -0.00 0.06 -0.00 -0.00 0.08 4 6 -0.00 0.00 -0.21 -0.00 -0.01 0.05 -0.00 -0.00 -0.16 5 6 -0.00 -0.00 -0.16 0.00 0.00 -0.01 -0.00 -0.00 -0.19 6 6 -0.00 -0.00 -0.02 -0.01 0.01 -0.05 -0.00 0.01 -0.02 7 6 0.00 -0.00 -0.00 -0.01 0.02 -0.12 -0.00 0.01 0.01 8 6 0.00 -0.01 -0.03 -0.01 0.02 -0.10 -0.01 0.01 0.06 9 6 0.00 -0.00 0.11 -0.00 0.01 -0.05 -0.00 0.01 -0.04 10 6 0.00 -0.00 0.19 -0.00 0.02 -0.05 -0.00 0.01 0.04 11 1 0.00 0.00 0.30 -0.00 0.02 -0.03 -0.00 0.01 0.04 12 6 -0.00 0.01 0.12 0.01 -0.01 0.06 0.01 -0.01 -0.19 13 6 0.00 0.01 -0.04 -0.01 -0.04 0.12 -0.00 -0.02 -0.16 14 6 0.01 0.00 -0.22 -0.03 -0.04 0.07 -0.01 -0.02 0.09 15 6 0.02 -0.00 -0.20 -0.04 -0.02 -0.04 -0.02 -0.00 0.20 16 1 0.04 -0.01 -0.36 -0.08 -0.02 -0.04 -0.05 0.01 0.39 17 1 0.02 0.00 -0.38 -0.04 -0.05 0.13 -0.02 -0.02 0.19 18 1 -0.00 0.02 -0.04 0.00 -0.05 0.22 0.01 -0.04 -0.28 19 1 -0.01 0.01 0.24 0.04 -0.01 0.10 0.02 -0.01 -0.32 20 6 -0.01 -0.01 0.13 -0.00 0.03 -0.22 0.01 0.01 -0.05 21 8 -0.01 0.01 0.25 0.10 -0.01 0.26 0.04 -0.01 0.04 22 1 -0.02 -0.05 0.17 -0.11 0.10 -0.81 -0.01 0.05 -0.20 23 1 -0.01 -0.00 -0.24 0.01 0.00 0.01 -0.00 -0.00 -0.33 24 1 -0.01 -0.00 -0.35 -0.00 -0.01 0.09 -0.01 -0.01 -0.30 25 1 -0.00 0.00 -0.13 -0.01 -0.01 0.10 -0.00 -0.00 0.15 26 1 0.01 0.00 0.15 -0.02 0.01 0.01 -0.01 0.01 0.34 4 5 6 A A A Frequencies -- 124.9733 236.7851 251.7811 Red. masses -- 3.4709 4.7518 5.5745 Frc consts -- 0.0319 0.1570 0.2082 IR Inten -- 2.1406 0.1031 5.7562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.09 0.01 -0.03 0.19 -0.01 0.08 0.01 2 6 0.01 -0.00 0.10 0.03 -0.01 0.15 -0.13 -0.07 0.02 3 6 0.01 0.01 0.20 0.02 0.02 -0.15 -0.07 -0.23 -0.01 4 6 0.00 0.01 0.04 0.01 0.02 -0.14 0.03 -0.23 -0.02 5 6 -0.00 -0.00 -0.15 -0.00 -0.00 0.16 0.12 -0.08 0.01 6 6 0.00 -0.01 -0.15 0.01 -0.03 0.19 0.05 0.09 0.02 7 6 0.01 -0.02 -0.11 0.01 -0.03 0.01 0.04 0.12 0.01 8 6 0.01 -0.02 -0.10 0.02 -0.03 -0.17 0.02 0.09 -0.03 9 6 0.00 -0.01 -0.10 0.00 -0.03 -0.19 0.04 0.09 -0.03 10 6 0.00 -0.02 -0.11 0.00 -0.03 -0.01 0.01 0.10 -0.01 11 1 0.00 -0.02 -0.06 0.00 -0.03 -0.02 0.01 0.10 -0.01 12 6 -0.01 0.01 0.00 -0.02 0.02 -0.16 0.12 -0.03 -0.02 13 6 -0.00 0.04 0.13 -0.01 0.06 0.15 0.07 -0.14 0.03 14 6 0.02 0.04 0.08 0.02 0.06 0.14 0.00 -0.14 0.01 15 6 0.03 0.01 -0.05 0.04 0.01 -0.15 -0.05 -0.02 -0.03 16 1 0.06 0.01 -0.13 0.06 0.01 -0.22 -0.16 -0.02 -0.05 17 1 0.02 0.05 0.14 0.02 0.08 0.32 -0.04 -0.20 0.03 18 1 -0.01 0.06 0.25 -0.02 0.09 0.34 0.10 -0.20 0.06 19 1 -0.03 0.01 0.01 -0.06 0.02 -0.22 0.25 -0.03 -0.02 20 6 -0.01 -0.04 0.18 -0.04 -0.03 -0.01 -0.06 0.14 0.03 21 8 -0.07 0.02 0.02 -0.07 0.01 -0.01 -0.15 0.24 -0.01 22 1 0.06 -0.13 0.62 -0.06 -0.06 -0.04 -0.10 0.02 0.10 23 1 -0.01 -0.00 -0.26 -0.03 0.00 0.20 0.25 -0.08 0.02 24 1 0.00 0.01 0.07 -0.00 0.03 -0.33 0.08 -0.33 -0.04 25 1 0.02 0.01 0.38 0.03 0.03 -0.35 -0.13 -0.31 -0.02 26 1 0.03 -0.00 0.18 0.06 -0.01 0.20 -0.30 -0.06 0.03 7 8 9 A A A Frequencies -- 273.0336 300.6300 374.2854 Red. masses -- 5.6925 3.6414 7.0766 Frc consts -- 0.2500 0.1939 0.5841 IR Inten -- 2.5317 1.1507 0.0150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.02 -0.01 0.02 0.05 -0.08 -0.19 0.01 2 6 -0.07 0.06 0.06 -0.01 0.01 -0.07 -0.02 -0.10 0.00 3 6 -0.06 0.03 -0.01 -0.01 0.00 -0.09 -0.11 0.08 -0.00 4 6 -0.04 0.02 -0.06 -0.01 0.00 0.13 -0.23 0.08 0.00 5 6 -0.02 0.04 0.02 -0.00 0.01 0.03 -0.28 -0.04 0.01 6 6 -0.04 0.08 0.06 -0.01 0.01 -0.13 -0.15 -0.16 0.01 7 6 -0.05 0.07 0.06 -0.01 0.01 -0.21 0.05 0.06 -0.01 8 6 -0.07 0.07 -0.04 -0.01 0.01 -0.14 0.08 0.03 -0.00 9 6 -0.02 0.06 -0.08 -0.00 0.01 0.03 0.07 -0.01 -0.00 10 6 -0.02 0.09 -0.07 -0.00 0.02 0.29 -0.05 -0.17 -0.01 11 1 -0.01 0.08 -0.11 0.00 0.02 0.54 -0.17 -0.16 -0.02 12 6 0.05 -0.06 -0.00 0.01 -0.01 -0.10 0.11 -0.03 -0.00 13 6 -0.01 -0.15 0.09 0.00 -0.03 -0.07 0.11 -0.04 0.01 14 6 -0.08 -0.15 -0.02 -0.02 -0.02 0.14 0.12 -0.05 0.00 15 6 -0.13 -0.03 -0.10 -0.02 -0.00 0.00 0.09 -0.01 -0.01 16 1 -0.17 -0.03 -0.14 -0.03 0.00 0.05 0.08 -0.01 -0.00 17 1 -0.13 -0.22 -0.03 -0.03 -0.02 0.32 0.11 -0.07 0.01 18 1 0.02 -0.21 0.20 0.01 -0.04 -0.15 0.11 -0.04 0.01 19 1 0.16 -0.06 0.03 0.03 -0.01 -0.18 0.14 -0.03 -0.00 20 6 0.18 0.04 0.15 0.04 -0.01 0.05 0.19 0.15 -0.00 21 8 0.31 -0.18 -0.08 0.04 -0.02 0.01 0.10 0.30 -0.00 22 1 0.31 0.20 0.43 0.10 -0.04 0.35 0.16 0.08 0.04 23 1 0.04 0.03 0.00 0.01 0.01 0.09 -0.42 -0.02 0.00 24 1 -0.04 0.01 -0.14 -0.00 0.00 0.31 -0.27 0.16 0.00 25 1 -0.07 0.01 -0.02 -0.02 -0.00 -0.21 -0.03 0.19 -0.00 26 1 -0.10 0.07 0.10 -0.02 0.01 -0.14 0.10 -0.11 -0.00 10 11 12 A A A Frequencies -- 399.0293 407.0063 430.4421 Red. masses -- 3.7829 5.0588 7.3504 Frc consts -- 0.3549 0.4937 0.8024 IR Inten -- 2.1574 1.6542 0.4257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.01 -0.09 0.15 -0.02 -0.04 0.02 0.01 2 6 -0.09 0.03 -0.17 -0.20 0.09 0.12 0.02 0.08 -0.01 3 6 -0.08 0.00 0.10 -0.19 0.01 -0.06 0.05 0.03 0.00 4 6 -0.04 -0.01 0.06 -0.07 -0.01 -0.04 0.17 0.02 0.01 5 6 -0.01 0.04 -0.16 0.01 0.10 0.11 0.15 0.01 -0.01 6 6 -0.01 0.06 0.06 0.00 0.13 -0.05 0.09 0.04 0.01 7 6 -0.01 0.01 0.19 -0.01 0.02 -0.13 0.08 0.04 0.01 8 6 0.04 -0.05 0.07 0.10 -0.13 -0.03 0.04 -0.13 0.02 9 6 0.01 -0.05 0.03 -0.00 -0.13 -0.00 -0.15 -0.18 0.01 10 6 0.01 -0.01 0.10 0.01 -0.03 -0.07 -0.06 -0.09 0.01 11 1 0.08 -0.01 0.10 0.18 -0.03 -0.09 0.09 -0.10 -0.01 12 6 0.01 -0.04 -0.17 -0.01 -0.09 0.10 -0.30 -0.10 -0.02 13 6 0.04 0.02 0.09 0.07 0.02 -0.06 -0.29 -0.03 0.01 14 6 0.09 0.01 0.07 0.19 0.02 -0.03 -0.08 -0.05 0.00 15 6 0.10 -0.03 -0.15 0.20 -0.06 0.10 0.02 -0.19 -0.02 16 1 0.14 -0.04 -0.37 0.28 -0.05 0.20 0.08 -0.18 -0.05 17 1 0.11 0.04 0.08 0.23 0.08 -0.03 0.01 0.12 -0.00 18 1 0.02 0.07 0.12 0.01 0.13 -0.10 -0.34 0.06 0.02 19 1 -0.02 -0.05 -0.38 -0.08 -0.09 0.20 -0.38 -0.10 -0.05 20 6 -0.05 0.02 -0.02 -0.04 0.00 -0.01 0.17 0.16 0.01 21 8 0.01 -0.06 -0.01 0.01 -0.07 0.01 0.10 0.28 -0.01 22 1 -0.06 0.10 -0.26 0.02 0.04 0.13 0.14 0.10 0.06 23 1 0.02 0.03 -0.34 0.08 0.09 0.24 0.14 0.02 -0.03 24 1 -0.02 -0.05 0.07 -0.02 -0.11 -0.03 0.18 -0.01 0.01 25 1 -0.10 -0.02 0.16 -0.23 -0.05 -0.10 0.00 -0.05 -0.00 26 1 -0.14 0.04 -0.36 -0.28 0.10 0.26 0.05 0.08 -0.04 13 14 15 A A A Frequencies -- 482.5824 509.0480 526.5684 Red. masses -- 3.0049 3.4761 3.2142 Frc consts -- 0.4123 0.5307 0.5251 IR Inten -- 0.6743 1.0159 9.8927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.18 0.00 0.00 0.11 -0.02 -0.01 0.19 2 6 0.01 -0.00 0.08 0.00 -0.00 0.12 -0.04 0.00 -0.03 3 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.17 -0.05 0.03 0.00 4 6 0.00 -0.00 -0.10 -0.00 0.00 0.15 0.02 0.03 0.06 5 6 -0.00 -0.00 0.13 -0.00 -0.00 -0.08 0.03 0.03 -0.07 6 6 -0.00 -0.01 -0.10 -0.00 -0.00 -0.17 0.05 -0.03 0.13 7 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.03 0.05 -0.05 -0.18 8 6 -0.01 0.01 0.13 -0.01 0.01 0.21 0.01 0.03 0.04 9 6 -0.00 0.01 0.22 0.00 0.01 -0.03 -0.03 0.05 0.16 10 6 -0.00 0.01 -0.02 -0.00 0.01 -0.03 -0.05 0.04 -0.15 11 1 -0.01 0.01 -0.07 -0.01 0.00 -0.13 -0.09 0.04 -0.59 12 6 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 -0.00 0.03 13 6 -0.00 -0.00 -0.00 -0.00 0.00 0.17 -0.00 -0.04 -0.06 14 6 -0.01 -0.00 0.11 0.00 -0.01 -0.12 0.02 -0.03 0.09 15 6 -0.01 -0.00 -0.13 -0.00 0.00 0.05 0.00 0.01 -0.06 16 1 0.01 -0.02 -0.47 0.01 -0.01 -0.17 -0.03 0.00 -0.22 17 1 -0.01 -0.01 0.06 0.01 -0.02 -0.45 0.01 -0.04 0.10 18 1 0.01 -0.02 -0.22 -0.00 0.01 0.30 -0.00 -0.03 -0.25 19 1 0.02 -0.01 -0.45 0.01 -0.00 -0.24 0.06 -0.01 -0.12 20 6 0.00 -0.00 -0.02 0.00 -0.01 -0.02 0.04 -0.09 -0.03 21 8 0.01 0.00 0.01 -0.00 0.00 0.01 -0.02 0.01 0.02 22 1 -0.00 -0.02 -0.00 -0.00 -0.03 -0.00 0.05 -0.20 0.20 23 1 0.00 -0.00 0.38 -0.00 0.00 0.04 -0.02 0.03 -0.31 24 1 -0.00 0.01 -0.08 0.00 0.00 0.45 0.04 -0.01 -0.04 25 1 0.01 0.00 0.18 -0.00 -0.00 -0.39 -0.06 0.02 -0.18 26 1 0.02 -0.00 0.40 0.00 -0.00 0.14 -0.00 -0.00 -0.28 16 17 18 A A A Frequencies -- 536.5142 600.1708 609.9487 Red. masses -- 5.3675 3.9235 6.2585 Frc consts -- 0.9103 0.8327 1.3719 IR Inten -- 5.2110 2.5365 10.9031 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.10 -0.04 -0.02 -0.02 0.16 0.01 -0.02 2 6 0.11 -0.01 0.00 0.01 0.05 0.14 -0.04 -0.22 0.05 3 6 0.15 -0.12 -0.02 0.03 0.02 -0.16 -0.17 -0.04 -0.06 4 6 -0.07 -0.11 0.04 0.06 0.01 0.14 -0.21 0.01 0.05 5 6 -0.08 -0.09 -0.04 0.01 -0.06 -0.13 -0.00 0.25 -0.05 6 6 -0.14 0.10 0.05 -0.01 -0.03 -0.09 0.11 0.06 -0.03 7 6 -0.19 0.13 -0.10 0.00 0.02 0.23 0.08 -0.08 0.11 8 6 -0.07 -0.09 0.01 0.01 0.03 -0.08 0.03 -0.08 -0.02 9 6 0.10 -0.14 0.10 -0.03 0.02 -0.01 0.12 -0.02 -0.01 10 6 0.17 -0.10 -0.09 -0.06 -0.01 -0.08 0.19 0.03 -0.02 11 1 0.28 -0.11 -0.33 -0.10 -0.01 -0.05 0.27 0.03 -0.00 12 6 0.01 0.01 0.03 -0.01 -0.02 0.13 0.01 0.17 0.05 13 6 0.04 0.10 -0.05 0.01 -0.03 -0.15 -0.10 0.06 -0.06 14 6 -0.08 0.10 0.05 0.05 -0.02 0.14 -0.21 0.04 0.05 15 6 -0.03 -0.03 -0.04 0.03 0.02 -0.13 -0.06 -0.17 -0.05 16 1 0.14 -0.03 -0.11 -0.02 0.03 -0.04 0.02 -0.16 0.00 17 1 -0.09 0.09 0.08 0.04 -0.01 0.42 -0.15 0.14 0.17 18 1 0.06 0.05 -0.16 -0.01 0.01 -0.27 -0.00 -0.13 -0.08 19 1 -0.16 0.01 -0.04 0.03 -0.02 0.23 -0.05 0.18 0.10 20 6 -0.09 0.20 0.02 -0.04 0.04 0.03 0.09 -0.09 -0.00 21 8 0.07 -0.02 0.00 -0.00 -0.02 -0.02 0.00 0.05 -0.01 22 1 0.02 0.35 0.21 -0.07 0.11 -0.23 0.02 -0.17 -0.14 23 1 0.08 -0.11 -0.15 -0.02 -0.05 -0.02 0.05 0.25 -0.00 24 1 -0.13 0.01 0.02 0.05 0.05 0.43 -0.12 -0.18 0.17 25 1 0.17 -0.08 -0.13 -0.00 -0.03 -0.27 -0.04 0.16 -0.09 26 1 -0.03 0.01 -0.11 0.05 0.04 0.25 -0.10 -0.21 0.11 19 20 21 A A A Frequencies -- 655.1218 670.7743 721.4737 Red. masses -- 6.2337 6.2641 5.3017 Frc consts -- 1.5763 1.6606 1.6260 IR Inten -- 3.7835 1.3924 22.6670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.05 0.01 -0.04 0.02 -0.01 -0.00 0.20 -0.01 2 6 -0.13 0.18 -0.00 -0.10 0.07 0.01 -0.02 0.28 -0.00 3 6 -0.09 0.09 0.01 -0.10 0.04 -0.01 0.11 -0.05 -0.01 4 6 0.18 0.04 -0.01 0.11 0.02 0.01 -0.08 -0.08 0.00 5 6 0.08 -0.10 0.01 0.10 0.03 -0.01 -0.16 -0.21 -0.00 6 6 -0.01 -0.04 0.00 0.04 -0.02 0.00 -0.10 -0.04 0.01 7 6 0.04 0.05 -0.03 -0.05 -0.14 0.05 0.03 -0.11 0.04 8 6 0.10 -0.02 0.00 -0.20 -0.05 0.00 0.01 -0.05 0.02 9 6 0.18 0.03 0.01 0.01 -0.18 -0.00 0.02 0.02 -0.02 10 6 -0.04 -0.27 0.00 0.06 -0.13 0.00 0.08 0.15 0.00 11 1 -0.10 -0.26 -0.02 0.19 -0.13 0.01 0.23 0.15 0.01 12 6 0.16 0.30 -0.01 0.08 -0.19 0.01 0.01 0.06 0.00 13 6 0.01 0.05 0.01 0.25 0.09 -0.01 -0.03 0.01 -0.02 14 6 -0.18 0.01 -0.01 -0.13 0.14 -0.00 -0.02 0.00 0.01 15 6 -0.05 -0.20 0.01 -0.19 0.23 -0.03 0.03 -0.09 -0.02 16 1 0.01 -0.20 -0.01 -0.06 0.24 0.01 0.07 -0.09 0.03 17 1 -0.13 0.09 -0.04 -0.33 -0.17 0.05 0.03 0.08 0.08 18 1 0.18 -0.26 0.01 0.26 0.08 0.01 -0.01 -0.04 0.05 19 1 0.17 0.30 -0.03 -0.15 -0.19 0.03 0.02 0.07 0.09 20 6 -0.06 0.03 0.01 0.15 -0.09 -0.03 0.18 -0.22 -0.04 21 8 -0.01 -0.06 -0.00 0.01 0.14 0.01 -0.03 0.10 0.01 22 1 -0.05 0.04 0.03 0.10 -0.16 -0.06 0.09 -0.39 -0.08 23 1 -0.02 -0.09 -0.00 0.07 0.04 0.01 -0.15 -0.22 0.02 24 1 0.19 0.01 -0.02 0.16 -0.10 0.05 -0.20 0.18 0.04 25 1 -0.24 -0.13 0.00 -0.19 -0.09 0.01 0.02 -0.18 0.03 26 1 -0.04 0.17 -0.02 -0.09 0.08 0.04 -0.25 0.31 0.03 22 23 24 A A A Frequencies -- 753.3374 761.5778 777.7037 Red. masses -- 1.3109 3.6768 1.3296 Frc consts -- 0.4383 1.2564 0.4738 IR Inten -- 62.8334 3.1735 3.6610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 0.00 -0.01 0.20 0.00 0.00 0.07 2 6 0.00 -0.01 -0.04 0.00 -0.01 -0.08 -0.00 0.00 -0.08 3 6 -0.00 -0.00 -0.03 -0.00 0.00 0.10 -0.00 0.00 -0.05 4 6 0.00 0.00 -0.02 0.00 0.00 -0.12 -0.00 -0.00 -0.05 5 6 0.00 0.00 -0.03 0.01 0.01 0.08 -0.00 -0.00 -0.05 6 6 0.00 0.00 0.01 -0.00 0.00 -0.21 0.00 -0.00 0.04 7 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.02 -0.01 0.00 0.23 0.00 0.00 -0.03 9 6 -0.00 0.00 0.10 -0.00 0.00 -0.18 0.00 -0.00 -0.05 10 6 -0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 -0.00 0.01 11 1 -0.01 -0.00 -0.32 -0.02 -0.01 -0.09 0.00 -0.00 -0.08 12 6 0.00 0.00 -0.08 0.00 -0.00 0.04 -0.00 0.00 0.04 13 6 0.00 0.00 -0.01 0.01 -0.01 -0.14 -0.00 -0.00 0.02 14 6 0.00 -0.00 -0.07 -0.00 0.00 0.09 -0.00 0.00 0.04 15 6 0.00 -0.01 -0.05 0.00 -0.00 -0.09 -0.00 0.00 0.04 16 1 -0.01 0.02 0.44 0.02 -0.01 -0.27 0.01 -0.01 -0.26 17 1 -0.01 0.02 0.41 -0.01 0.01 0.21 0.01 -0.01 -0.30 18 1 -0.01 0.02 0.44 0.00 0.00 0.22 0.00 -0.01 -0.30 19 1 0.00 0.01 0.22 0.00 0.01 0.57 0.00 -0.00 -0.15 20 6 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 21 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 0.01 0.01 0.04 -0.00 0.00 0.02 0.00 -0.01 0.01 23 1 0.01 0.01 0.17 0.02 0.01 0.38 0.00 0.00 0.27 24 1 0.01 0.00 0.26 0.01 -0.01 0.01 0.00 0.00 0.45 25 1 0.01 0.01 0.30 0.00 0.01 0.09 0.01 0.00 0.53 26 1 0.01 -0.00 0.26 0.01 -0.02 -0.32 0.00 0.01 0.38 25 26 27 A A A Frequencies -- 795.7269 861.9089 864.6529 Red. masses -- 3.1305 2.5085 2.2505 Frc consts -- 1.1679 1.0980 0.9913 IR Inten -- 7.2094 2.8909 3.6554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.17 -0.01 -0.02 0.01 0.00 0.01 0.01 2 6 0.00 -0.01 0.01 0.01 -0.06 0.00 -0.00 0.05 0.00 3 6 -0.00 -0.00 -0.09 -0.01 0.01 0.00 0.02 -0.02 0.00 4 6 0.01 0.00 0.08 0.06 0.04 -0.02 -0.06 -0.03 -0.02 5 6 0.01 0.01 -0.05 0.02 -0.01 -0.01 -0.01 0.03 -0.01 6 6 0.00 0.01 0.23 -0.03 -0.01 0.02 0.02 0.03 0.03 7 6 -0.01 0.01 -0.13 -0.08 -0.04 -0.03 0.05 0.04 -0.04 8 6 -0.01 0.00 0.20 -0.06 -0.11 0.08 0.04 0.09 0.10 9 6 -0.00 0.00 -0.13 -0.06 0.03 -0.06 0.05 -0.03 -0.06 10 6 -0.01 -0.00 0.05 -0.07 0.14 -0.03 0.04 -0.14 -0.03 11 1 -0.02 0.00 0.27 -0.17 0.16 0.27 0.11 -0.14 0.29 12 6 0.00 0.00 -0.02 0.05 0.01 0.08 -0.04 0.01 0.08 13 6 0.00 -0.01 -0.09 0.10 0.06 0.05 -0.08 -0.04 0.05 14 6 -0.00 0.00 0.05 -0.02 0.03 -0.05 0.03 -0.03 -0.05 15 6 0.00 -0.01 -0.03 0.04 -0.14 -0.08 -0.02 0.11 -0.11 16 1 0.03 -0.02 -0.25 0.20 -0.11 0.47 -0.19 0.14 0.48 17 1 -0.00 0.01 0.12 -0.01 0.07 0.30 0.00 -0.04 0.35 18 1 -0.00 0.00 0.29 0.14 -0.01 -0.32 -0.10 -0.00 -0.31 19 1 0.01 0.01 0.46 0.05 0.01 -0.44 -0.02 -0.01 -0.45 20 6 -0.01 0.01 -0.04 0.00 0.03 -0.01 0.00 -0.03 -0.01 21 8 0.00 -0.00 0.01 0.02 0.03 0.00 -0.02 -0.02 0.00 22 1 0.03 -0.02 0.19 0.05 0.08 0.08 -0.01 -0.08 0.03 23 1 0.01 0.00 -0.32 -0.01 -0.00 0.08 0.04 0.02 0.07 24 1 0.01 -0.01 0.02 0.07 0.02 0.12 -0.06 -0.02 0.13 25 1 0.00 0.01 0.15 -0.00 0.01 0.03 0.02 -0.01 0.04 26 1 0.02 -0.01 0.43 0.07 -0.07 -0.07 -0.05 0.06 -0.06 28 29 30 A A A Frequencies -- 883.7928 891.6009 926.5069 Red. masses -- 1.4438 5.1888 1.5375 Frc consts -- 0.6645 2.4303 0.7776 IR Inten -- 4.9947 12.0390 15.9392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 -0.15 -0.01 -0.01 -0.00 0.00 0.09 2 6 -0.00 -0.00 0.09 0.09 0.06 0.01 0.00 0.00 -0.03 3 6 -0.01 0.01 0.04 0.23 -0.17 0.00 0.00 -0.00 -0.04 4 6 0.00 0.00 -0.09 -0.12 -0.07 -0.00 -0.00 -0.00 0.01 5 6 -0.00 -0.01 -0.08 0.07 0.26 -0.01 -0.00 0.00 0.03 6 6 0.00 -0.00 0.08 -0.05 0.17 0.00 0.00 0.00 -0.03 7 6 0.00 0.00 -0.02 -0.06 -0.03 0.03 0.01 0.00 0.01 8 6 0.00 0.00 -0.01 -0.07 -0.04 -0.03 0.00 -0.00 -0.02 9 6 0.00 -0.00 0.04 -0.07 0.04 0.01 -0.00 0.00 0.08 10 6 0.00 0.00 -0.03 -0.20 -0.17 0.01 -0.01 -0.00 -0.16 11 1 0.01 0.01 0.24 -0.41 -0.16 -0.04 -0.00 0.02 0.82 12 6 -0.00 -0.00 -0.03 0.07 0.10 -0.02 0.00 -0.00 -0.01 13 6 -0.00 -0.00 -0.02 0.07 0.02 -0.01 0.01 0.00 -0.04 14 6 -0.00 0.00 0.00 0.04 -0.04 0.01 -0.01 0.00 -0.02 15 6 -0.00 0.00 0.03 0.03 -0.04 0.02 -0.00 -0.00 0.04 16 1 0.00 -0.01 -0.12 0.07 -0.05 -0.07 0.01 -0.02 -0.17 17 1 -0.00 0.00 -0.03 0.03 -0.07 -0.09 -0.01 0.01 0.11 18 1 -0.01 0.00 0.15 0.11 -0.04 0.03 0.00 0.01 0.33 19 1 -0.00 -0.00 0.10 0.14 0.10 0.07 -0.00 -0.01 -0.08 20 6 -0.00 0.00 -0.00 0.09 -0.12 -0.03 0.00 0.00 0.01 21 8 0.00 -0.00 -0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 22 1 0.00 -0.00 0.03 0.07 -0.17 -0.00 -0.01 0.00 -0.04 23 1 0.00 0.00 0.46 0.37 0.24 0.03 -0.00 -0.00 -0.15 24 1 0.01 0.01 0.56 -0.11 -0.06 0.04 -0.01 0.00 -0.07 25 1 -0.01 0.00 -0.20 0.30 -0.07 -0.03 0.01 0.00 0.30 26 1 -0.01 -0.01 -0.53 -0.00 0.06 -0.05 -0.00 0.00 0.06 31 32 33 A A A Frequencies -- 947.4769 961.4139 974.0297 Red. masses -- 6.4283 1.3465 1.3359 Frc consts -- 3.4000 0.7333 0.7468 IR Inten -- 3.0429 1.8963 3.1492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 2 6 0.03 0.09 0.00 0.00 0.00 0.01 0.00 0.00 0.10 3 6 0.10 -0.02 0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.11 4 6 -0.18 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 5 6 -0.06 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.06 6 6 0.15 -0.03 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 7 6 0.29 0.11 -0.05 0.00 0.00 -0.01 -0.00 -0.00 0.01 8 6 0.22 0.04 0.02 0.00 0.00 0.01 -0.00 -0.00 0.00 9 6 -0.07 -0.02 -0.02 -0.00 -0.00 0.03 0.00 -0.00 -0.02 10 6 -0.14 0.05 0.02 -0.00 0.00 -0.04 0.00 0.00 0.04 11 1 -0.18 0.05 -0.09 0.00 0.00 0.21 0.00 -0.00 -0.21 12 6 -0.00 -0.24 0.02 -0.00 -0.01 -0.10 0.00 0.00 0.02 13 6 0.19 0.08 0.00 0.00 0.01 0.06 -0.00 -0.00 -0.00 14 6 -0.26 0.15 -0.02 -0.00 0.00 0.08 0.00 -0.00 -0.02 15 6 -0.06 -0.11 -0.00 0.00 -0.01 -0.08 -0.00 0.00 0.01 16 1 0.00 -0.10 0.01 -0.03 0.02 0.45 0.01 -0.00 -0.09 17 1 -0.34 0.04 0.04 0.01 -0.02 -0.47 -0.00 0.00 0.11 18 1 0.23 -0.01 -0.01 0.01 -0.00 -0.38 -0.00 -0.00 0.01 19 1 -0.18 -0.24 -0.04 -0.01 0.01 0.55 0.00 -0.00 -0.08 20 6 -0.07 0.06 0.07 -0.00 -0.00 0.01 -0.00 0.00 -0.00 21 8 -0.02 -0.08 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 -0.15 0.01 -0.20 0.00 0.01 -0.02 -0.00 -0.00 0.00 23 1 -0.05 -0.01 0.01 -0.00 -0.00 -0.08 -0.01 -0.00 -0.34 24 1 -0.25 0.07 0.02 -0.00 0.00 0.01 0.00 0.00 0.06 25 1 0.19 0.11 -0.02 0.00 0.00 0.18 0.01 0.00 0.65 26 1 -0.01 0.09 -0.00 -0.00 -0.00 -0.11 -0.01 -0.01 -0.60 34 35 36 A A A Frequencies -- 993.1405 1005.6184 1015.9374 Red. masses -- 1.2973 1.9187 1.2830 Frc consts -- 0.7539 1.1432 0.7802 IR Inten -- 0.1073 1.9196 0.4754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.01 0.00 0.02 -0.00 0.00 0.00 0.02 3 6 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.04 4 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.00 0.10 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.01 -0.10 6 6 0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.00 0.00 0.01 7 6 0.00 -0.00 0.01 0.02 -0.01 0.11 0.00 -0.00 0.01 8 6 0.00 -0.00 -0.00 0.03 -0.00 -0.02 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 0.06 -0.02 0.01 0.03 -0.01 0.00 0.01 12 6 0.00 -0.00 -0.07 0.00 -0.02 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.09 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.09 -0.03 0.03 0.01 -0.00 0.00 0.00 15 6 -0.00 0.01 0.06 0.00 0.02 0.00 0.00 0.00 -0.00 16 1 0.03 -0.02 -0.38 0.08 0.02 0.05 0.02 0.00 0.01 17 1 -0.02 0.02 0.58 -0.03 0.03 -0.08 -0.00 0.01 -0.02 18 1 0.01 -0.03 -0.56 0.01 -0.07 0.03 0.00 -0.01 0.01 19 1 0.01 0.01 0.42 0.05 -0.02 -0.03 0.01 -0.00 -0.01 20 6 -0.00 0.00 -0.01 -0.05 0.03 -0.23 -0.01 0.00 -0.03 21 8 0.00 0.00 0.00 0.01 -0.01 0.06 0.00 -0.00 0.01 22 1 0.00 -0.01 0.04 0.18 -0.09 0.90 0.02 -0.02 0.13 23 1 0.00 0.00 0.02 0.01 -0.01 -0.13 0.04 0.00 0.68 24 1 -0.00 -0.00 -0.01 -0.02 -0.01 0.10 -0.01 -0.01 -0.62 25 1 0.00 -0.00 -0.02 0.01 0.02 -0.06 0.01 0.02 0.27 26 1 -0.00 0.00 0.03 0.01 0.02 0.02 0.01 0.00 -0.17 37 38 39 A A A Frequencies -- 1053.4073 1055.8942 1071.3164 Red. masses -- 2.7039 2.3842 3.6991 Frc consts -- 1.7678 1.5661 2.5014 IR Inten -- 4.5401 12.0153 43.0197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.00 0.01 0.00 -0.00 -0.03 0.01 -0.00 2 6 -0.06 -0.13 0.00 0.03 -0.02 -0.00 0.04 -0.12 0.00 3 6 0.08 -0.16 -0.00 -0.05 0.08 0.00 -0.06 0.11 0.00 4 6 0.15 0.18 0.00 -0.02 -0.04 -0.00 0.05 -0.02 -0.00 5 6 -0.07 0.05 -0.01 0.02 -0.07 0.00 0.02 -0.11 0.00 6 6 -0.07 0.02 0.00 -0.01 0.05 -0.00 -0.14 0.18 0.00 7 6 0.04 0.10 0.02 0.02 0.07 0.02 -0.04 0.19 0.02 8 6 0.04 0.07 -0.01 -0.02 0.06 -0.01 0.02 0.07 -0.01 9 6 0.01 -0.01 0.00 -0.03 -0.02 -0.00 0.02 0.04 0.00 10 6 0.02 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.05 0.00 11 1 0.13 -0.02 0.00 0.06 -0.01 -0.00 -0.06 -0.05 -0.00 12 6 -0.02 -0.04 0.00 -0.06 0.04 -0.00 0.03 -0.14 0.00 13 6 0.03 0.05 -0.00 0.11 0.17 -0.01 -0.05 -0.06 0.00 14 6 -0.02 -0.02 -0.00 0.07 -0.16 0.00 -0.08 0.12 -0.01 15 6 -0.01 -0.04 0.00 -0.06 -0.10 0.01 0.06 -0.03 0.01 16 1 -0.11 -0.04 -0.01 -0.38 -0.11 -0.05 0.27 -0.03 0.01 17 1 -0.03 -0.05 0.00 -0.04 -0.36 0.02 0.06 0.36 -0.02 18 1 -0.02 0.14 -0.01 -0.01 0.43 -0.02 -0.04 -0.09 -0.00 19 1 -0.15 -0.04 0.00 -0.45 0.06 0.00 0.24 -0.15 0.00 20 6 0.02 -0.06 -0.04 0.02 -0.04 -0.04 0.10 -0.18 -0.02 21 8 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.04 0.00 0.00 22 1 0.01 -0.16 0.11 -0.00 -0.17 0.16 0.02 -0.30 -0.09 23 1 -0.43 0.10 0.05 0.17 -0.09 -0.01 0.33 -0.14 -0.03 24 1 0.04 0.45 -0.03 -0.00 -0.10 0.01 0.07 -0.06 0.02 25 1 -0.04 -0.36 0.01 0.03 0.20 -0.00 0.06 0.28 -0.01 26 1 -0.43 -0.10 -0.00 0.21 -0.03 -0.00 0.32 -0.15 0.00 40 41 42 A A A Frequencies -- 1136.2867 1188.4784 1192.7684 Red. masses -- 2.3512 1.2256 1.2530 Frc consts -- 1.7886 1.0200 1.0503 IR Inten -- 0.9543 7.2088 13.8456 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 -0.00 -0.04 -0.03 0.00 -0.01 0.02 0.00 2 6 0.02 0.13 -0.00 0.04 0.01 -0.00 -0.04 -0.03 0.00 3 6 -0.03 -0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 -0.00 4 6 0.01 -0.05 0.00 -0.03 0.03 0.00 -0.01 0.02 -0.00 5 6 -0.00 0.12 -0.00 0.01 -0.01 0.00 0.03 -0.04 0.00 6 6 -0.04 -0.09 0.00 -0.01 0.03 0.00 0.04 -0.00 -0.00 7 6 -0.06 0.01 0.00 0.06 -0.00 -0.00 0.00 -0.05 -0.00 8 6 -0.04 0.10 -0.00 -0.01 -0.04 0.00 -0.03 -0.01 0.00 9 6 0.08 0.09 -0.00 -0.04 0.02 -0.00 0.02 0.04 -0.00 10 6 0.05 -0.01 -0.00 0.03 0.01 -0.00 0.00 -0.04 0.00 11 1 -0.20 0.01 0.00 0.19 -0.00 -0.00 -0.01 -0.04 0.00 12 6 -0.00 -0.13 0.00 0.03 -0.00 0.00 0.04 -0.04 0.00 13 6 -0.02 0.04 -0.00 -0.02 0.02 -0.00 -0.03 0.03 -0.00 14 6 0.01 0.03 -0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 15 6 -0.02 -0.12 0.00 0.01 0.02 -0.00 -0.03 -0.03 0.00 16 1 -0.06 -0.13 -0.01 0.14 0.02 0.01 -0.03 -0.03 -0.00 17 1 0.17 0.29 -0.01 -0.16 -0.24 0.00 0.01 0.01 -0.00 18 1 -0.23 0.43 -0.02 -0.15 0.27 -0.01 -0.29 0.52 -0.02 19 1 0.06 -0.14 0.00 0.34 -0.00 0.00 0.46 -0.05 0.01 20 6 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 21 8 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 22 1 0.01 -0.01 0.03 -0.01 0.01 -0.01 -0.00 0.04 0.01 23 1 -0.13 0.14 0.01 0.20 -0.03 -0.01 0.11 -0.05 -0.00 24 1 0.16 -0.37 -0.00 -0.16 0.31 0.00 -0.08 0.15 0.00 25 1 -0.27 -0.37 0.01 -0.30 -0.41 0.01 0.26 0.36 -0.01 26 1 0.10 0.13 -0.00 0.45 -0.03 -0.00 -0.40 0.01 0.00 43 44 45 A A A Frequencies -- 1212.1465 1224.6424 1270.3589 Red. masses -- 1.1822 1.3476 1.6776 Frc consts -- 1.0234 1.1907 1.5951 IR Inten -- 5.7728 4.5148 3.3459 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.00 -0.08 0.03 0.00 -0.02 -0.05 0.00 2 6 -0.02 -0.00 0.00 0.02 -0.01 -0.00 -0.01 0.03 -0.00 3 6 -0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.01 -0.00 4 6 -0.03 0.03 -0.00 -0.01 0.00 0.00 -0.03 0.03 -0.00 5 6 0.02 -0.03 0.00 0.02 0.01 -0.00 0.07 0.02 -0.00 6 6 0.04 0.02 -0.00 -0.00 -0.04 0.00 -0.07 -0.11 0.00 7 6 -0.02 -0.04 -0.00 0.03 -0.02 -0.00 0.02 0.00 -0.00 8 6 -0.02 0.02 0.00 -0.05 0.05 -0.00 -0.07 0.11 -0.00 9 6 0.04 0.01 0.00 -0.09 -0.03 -0.00 -0.03 0.05 -0.00 10 6 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.05 -0.00 -0.00 11 1 -0.21 0.00 0.00 0.61 -0.04 -0.01 0.40 -0.03 -0.00 12 6 -0.01 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.02 -0.00 13 6 0.01 -0.01 0.00 0.01 0.02 -0.00 0.00 0.01 -0.00 14 6 0.03 0.02 -0.00 0.02 0.01 -0.00 -0.03 -0.03 0.00 15 6 -0.03 -0.03 0.00 -0.02 -0.04 0.00 0.08 -0.03 0.00 16 1 -0.26 -0.03 -0.01 -0.35 -0.04 -0.02 0.53 -0.03 0.02 17 1 0.25 0.37 -0.00 0.30 0.46 -0.01 -0.10 -0.14 -0.00 18 1 0.08 -0.15 0.01 0.09 -0.13 0.00 0.09 -0.16 0.00 19 1 -0.23 -0.02 -0.00 0.23 0.01 0.00 -0.28 -0.01 0.00 20 6 -0.00 0.02 0.00 -0.01 0.02 -0.00 -0.00 0.01 -0.00 21 8 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.02 -0.01 0.00 22 1 -0.01 -0.00 0.01 -0.04 -0.03 0.04 0.02 0.07 -0.01 23 1 0.42 -0.08 -0.01 -0.11 0.02 0.00 0.46 -0.01 -0.01 24 1 -0.27 0.54 0.00 0.04 -0.11 -0.00 -0.05 0.09 0.00 25 1 -0.13 -0.17 0.00 0.07 0.07 -0.00 0.10 0.13 -0.00 26 1 -0.03 -0.00 0.00 0.21 -0.04 -0.00 -0.32 0.06 0.00 46 47 48 A A A Frequencies -- 1283.7738 1315.6377 1353.4610 Red. masses -- 2.7653 1.8440 3.4491 Frc consts -- 2.6852 1.8806 3.7226 IR Inten -- 52.0219 1.8395 0.4344 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.00 -0.00 -0.14 0.10 0.00 -0.13 -0.08 0.00 2 6 -0.02 0.02 0.00 -0.02 -0.04 0.00 0.01 0.04 -0.00 3 6 -0.01 0.02 0.00 0.01 -0.04 0.00 -0.00 -0.05 0.00 4 6 -0.02 -0.04 0.00 -0.00 -0.01 0.00 -0.03 0.04 0.00 5 6 -0.03 -0.06 0.00 0.02 -0.01 -0.00 0.06 -0.00 -0.00 6 6 0.23 0.06 -0.00 0.05 0.01 -0.00 -0.06 -0.01 0.00 7 6 0.00 0.10 0.00 -0.04 -0.09 -0.00 0.22 0.14 0.00 8 6 -0.21 0.07 -0.01 -0.00 0.04 0.00 -0.19 -0.16 -0.00 9 6 -0.09 -0.00 -0.00 0.14 0.07 -0.00 0.07 -0.05 0.00 10 6 -0.01 -0.09 0.00 -0.01 -0.00 -0.00 0.11 0.10 -0.00 11 1 -0.05 -0.10 0.00 0.11 0.00 0.00 -0.51 0.15 0.00 12 6 0.02 0.03 -0.00 -0.00 -0.03 0.00 0.10 0.01 0.00 13 6 0.01 0.01 0.00 -0.01 -0.04 0.00 -0.06 -0.01 -0.00 14 6 0.02 -0.03 0.00 -0.00 -0.00 0.00 0.02 -0.06 0.00 15 6 0.03 -0.05 0.00 -0.02 -0.01 -0.00 -0.03 0.07 -0.00 16 1 0.57 -0.05 0.02 0.30 -0.01 0.01 0.06 0.07 0.00 17 1 0.11 0.10 -0.01 0.01 0.02 0.00 0.26 0.33 -0.01 18 1 0.07 -0.09 0.00 -0.13 0.18 -0.01 -0.13 0.11 -0.01 19 1 0.08 0.03 0.00 -0.51 -0.03 -0.01 -0.34 0.01 -0.00 20 6 -0.00 -0.05 -0.00 -0.01 0.01 0.00 -0.02 0.02 -0.00 21 8 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.00 22 1 0.06 0.07 -0.01 0.08 0.19 -0.01 -0.14 -0.26 0.02 23 1 -0.60 -0.01 0.01 -0.29 0.03 0.01 -0.11 0.01 0.00 24 1 -0.15 0.21 -0.00 -0.06 0.12 -0.00 0.02 -0.08 0.00 25 1 -0.10 -0.10 0.00 0.15 0.15 -0.00 0.16 0.19 -0.00 26 1 -0.03 0.03 -0.00 0.56 -0.10 -0.01 -0.03 0.05 0.00 49 50 51 A A A Frequencies -- 1371.1490 1413.9897 1429.8454 Red. masses -- 4.6322 3.7799 1.6894 Frc consts -- 5.1310 4.4527 2.0349 IR Inten -- 19.4279 7.1032 1.0224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 0.00 -0.03 -0.24 0.00 0.00 0.05 -0.00 2 6 -0.12 0.04 0.00 -0.08 0.02 0.00 0.05 -0.05 -0.00 3 6 0.07 0.01 -0.00 0.07 0.07 -0.00 0.04 0.06 -0.00 4 6 -0.01 -0.08 0.00 0.05 -0.05 -0.00 -0.01 0.04 -0.00 5 6 0.05 0.09 -0.00 -0.12 0.00 0.00 -0.09 -0.01 0.00 6 6 0.13 -0.18 -0.00 0.04 0.18 -0.00 0.03 -0.01 -0.00 7 6 -0.20 0.27 0.01 0.04 -0.00 0.00 0.03 -0.00 -0.00 8 6 0.06 -0.03 -0.00 0.01 -0.18 0.00 0.02 0.02 0.00 9 6 0.11 -0.18 0.00 -0.00 0.25 -0.00 -0.00 -0.08 0.00 10 6 -0.10 0.16 -0.00 0.03 -0.01 -0.00 -0.09 0.01 0.00 11 1 0.48 0.14 -0.01 0.76 -0.05 -0.00 0.11 0.00 -0.00 12 6 0.01 0.06 -0.00 -0.08 -0.01 -0.00 0.07 0.05 -0.00 13 6 -0.02 -0.04 0.00 0.07 -0.07 0.00 0.02 -0.06 0.00 14 6 0.04 0.03 -0.00 0.05 0.04 -0.00 -0.02 -0.05 0.00 15 6 -0.06 0.01 -0.00 -0.11 0.01 -0.00 -0.07 0.03 -0.00 16 1 -0.01 0.02 -0.01 0.03 0.01 0.00 0.35 0.03 0.01 17 1 -0.03 -0.08 0.00 0.08 0.08 0.00 0.19 0.30 -0.01 18 1 -0.12 0.16 -0.01 -0.01 0.07 -0.00 -0.19 0.36 -0.01 19 1 0.17 0.06 0.00 -0.27 -0.00 -0.01 -0.20 0.06 -0.00 20 6 0.05 -0.10 -0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 21 8 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 22 1 0.05 -0.10 -0.02 -0.01 -0.03 -0.01 0.06 0.12 -0.01 23 1 0.14 0.09 -0.00 0.02 -0.01 -0.00 0.35 -0.06 -0.01 24 1 -0.25 0.42 -0.00 0.07 -0.08 -0.00 0.16 -0.33 0.00 25 1 0.13 0.10 -0.00 -0.01 -0.07 0.00 -0.22 -0.32 0.01 26 1 0.19 -0.00 -0.00 -0.24 0.03 0.00 -0.19 -0.04 0.00 52 53 54 A A A Frequencies -- 1441.5821 1485.1316 1492.5801 Red. masses -- 8.2054 1.5794 1.9925 Frc consts -- 10.0468 2.0525 2.6154 IR Inten -- 7.1119 8.7532 13.5653 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.27 -0.00 0.02 -0.04 0.00 -0.02 -0.03 0.00 2 6 0.23 -0.02 -0.00 0.04 0.03 -0.00 0.12 -0.01 -0.00 3 6 -0.13 -0.07 0.00 -0.05 -0.02 0.00 -0.03 0.06 -0.00 4 6 -0.14 0.13 0.00 -0.00 -0.02 0.00 -0.06 -0.03 0.00 5 6 0.20 -0.05 -0.00 0.08 0.00 -0.00 0.11 -0.03 -0.00 6 6 -0.02 -0.26 0.00 -0.06 0.02 0.00 0.01 0.02 -0.00 7 6 -0.02 0.21 0.01 0.01 0.01 -0.00 -0.08 0.00 0.00 8 6 0.01 -0.23 0.00 0.09 -0.02 0.00 0.01 -0.01 0.00 9 6 0.01 0.24 -0.00 -0.06 -0.00 -0.00 -0.03 0.03 -0.00 10 6 -0.05 -0.14 0.00 0.03 0.01 -0.00 -0.04 0.00 0.00 11 1 0.08 -0.16 0.01 -0.03 0.01 -0.00 0.21 -0.01 -0.00 12 6 -0.22 0.03 -0.00 0.01 0.01 -0.00 0.13 -0.00 0.00 13 6 0.14 -0.13 0.01 0.03 0.01 -0.00 -0.04 -0.05 0.00 14 6 0.15 0.12 -0.00 -0.04 -0.06 0.00 -0.07 0.03 -0.00 15 6 -0.23 -0.02 -0.00 -0.04 0.04 -0.00 0.13 0.02 0.00 16 1 0.26 -0.03 0.02 0.01 0.04 -0.03 -0.36 0.02 -0.01 17 1 0.08 -0.02 0.01 0.14 0.23 -0.00 -0.13 -0.06 -0.00 18 1 0.08 0.01 0.00 -0.01 0.10 -0.00 -0.19 0.21 -0.01 19 1 0.15 0.04 -0.01 -0.01 0.01 -0.00 -0.43 0.00 -0.00 20 6 0.01 -0.03 -0.00 0.04 -0.06 -0.02 -0.02 -0.00 0.01 21 8 0.01 -0.00 -0.00 -0.07 -0.01 0.01 0.03 0.02 -0.01 22 1 -0.10 -0.26 -0.00 0.44 0.74 0.00 -0.12 -0.21 -0.00 23 1 -0.10 -0.02 0.00 -0.23 0.04 0.01 -0.37 0.02 0.01 24 1 -0.07 -0.04 0.00 -0.10 0.17 -0.00 -0.13 0.09 -0.00 25 1 -0.19 -0.13 0.00 0.03 0.11 -0.00 -0.20 -0.17 0.00 26 1 -0.23 0.03 0.00 -0.09 0.05 0.00 -0.40 0.04 0.00 55 56 57 A A A Frequencies -- 1498.9632 1541.4447 1577.0689 Red. masses -- 2.0515 2.3130 4.3143 Frc consts -- 2.7159 3.2381 6.3220 IR Inten -- 7.5673 16.0645 18.5944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.00 -0.07 -0.02 0.00 0.02 0.07 -0.00 2 6 0.06 -0.04 -0.00 0.07 -0.05 -0.00 -0.02 -0.06 0.00 3 6 0.06 0.05 -0.00 0.03 0.13 -0.00 0.04 0.14 -0.00 4 6 -0.07 0.07 0.00 -0.00 -0.13 0.00 0.08 -0.19 0.00 5 6 -0.00 -0.05 0.00 0.08 0.03 -0.00 -0.02 0.10 -0.00 6 6 0.09 0.01 -0.00 -0.08 0.04 0.00 -0.14 -0.03 0.00 7 6 -0.00 0.03 0.00 0.02 -0.07 -0.00 0.20 -0.01 -0.00 8 6 -0.07 -0.01 -0.00 0.04 0.05 0.00 -0.15 0.05 -0.00 9 6 0.11 0.01 0.00 0.09 -0.06 0.00 -0.00 -0.07 0.00 10 6 0.02 0.03 -0.00 -0.01 0.05 -0.00 -0.02 -0.00 0.00 11 1 -0.01 0.04 -0.00 0.01 0.05 -0.00 -0.04 -0.00 -0.00 12 6 -0.03 -0.06 0.00 -0.09 -0.02 -0.00 0.00 0.08 -0.00 13 6 -0.06 0.09 -0.00 0.00 0.09 -0.00 0.03 -0.18 0.01 14 6 0.05 0.03 -0.00 0.02 -0.08 0.00 0.12 0.23 -0.01 15 6 0.03 -0.03 0.00 -0.10 0.01 -0.00 -0.01 -0.12 0.00 16 1 -0.27 -0.03 -0.03 0.44 0.02 0.03 -0.28 -0.13 -0.02 17 1 -0.11 -0.23 0.01 0.15 0.11 -0.00 -0.25 -0.36 0.01 18 1 0.14 -0.32 0.01 0.15 -0.18 0.01 -0.15 0.14 -0.01 19 1 0.16 -0.07 0.00 0.31 -0.03 0.00 -0.09 0.08 -0.00 20 6 0.03 -0.05 -0.01 -0.02 0.04 0.01 0.02 0.01 -0.01 21 8 -0.04 -0.00 0.01 0.03 0.00 -0.01 -0.05 -0.03 0.01 22 1 0.29 0.49 0.01 -0.19 -0.29 -0.01 0.22 0.39 0.04 23 1 0.09 -0.07 -0.00 -0.35 0.08 0.01 -0.08 0.12 0.00 24 1 0.09 -0.30 0.00 -0.17 0.21 -0.00 -0.15 0.30 -0.00 25 1 -0.18 -0.29 0.00 -0.20 -0.19 0.00 -0.12 -0.09 0.00 26 1 -0.24 -0.02 0.00 -0.30 -0.02 0.00 -0.04 -0.06 0.00 58 59 60 A A A Frequencies -- 1603.9279 1631.5742 1674.8629 Red. masses -- 6.8109 5.1774 5.4241 Frc consts -- 10.3234 8.1204 8.9648 IR Inten -- 36.8983 3.2735 19.9986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.23 0.00 -0.20 0.00 0.00 -0.18 0.01 0.00 2 6 0.10 0.11 -0.00 -0.11 -0.07 0.00 0.24 0.02 -0.00 3 6 -0.11 -0.19 0.00 0.16 0.12 -0.00 -0.17 -0.06 0.00 4 6 -0.10 0.23 -0.00 -0.07 0.00 0.00 0.16 -0.12 -0.00 5 6 0.11 -0.14 -0.00 0.05 -0.01 -0.00 -0.20 0.08 0.00 6 6 0.00 0.22 -0.00 0.07 -0.06 -0.00 0.13 -0.03 -0.00 7 6 -0.02 -0.11 -0.00 -0.11 0.01 0.00 -0.08 0.01 0.00 8 6 0.03 0.21 -0.00 0.08 0.06 -0.00 0.11 0.02 0.00 9 6 0.03 -0.22 0.00 -0.20 0.01 -0.00 -0.15 0.00 -0.00 10 6 -0.01 0.11 -0.00 0.36 -0.02 -0.00 0.15 -0.00 -0.00 11 1 0.05 0.11 -0.00 -0.60 0.04 0.01 -0.25 0.02 0.00 12 6 -0.09 0.11 -0.00 -0.11 0.09 -0.00 0.17 -0.03 0.00 13 6 0.08 -0.19 0.01 0.15 -0.15 0.01 -0.12 0.05 -0.00 14 6 0.12 0.20 -0.00 -0.06 0.02 -0.00 0.14 0.08 0.00 15 6 -0.12 -0.12 0.00 0.04 -0.00 0.00 -0.17 -0.05 -0.00 16 1 0.19 -0.12 0.01 -0.00 0.00 0.00 0.24 -0.05 0.01 17 1 -0.14 -0.23 0.01 0.01 0.15 -0.00 -0.04 -0.22 0.01 18 1 -0.10 0.16 -0.01 -0.06 0.29 -0.01 -0.01 -0.19 0.01 19 1 0.14 0.12 -0.00 0.08 0.11 -0.00 -0.23 -0.04 -0.00 20 6 0.02 0.04 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 21 8 -0.01 -0.01 0.00 0.02 0.02 -0.00 0.02 0.02 -0.00 22 1 -0.07 -0.12 -0.01 -0.05 -0.08 -0.01 -0.04 -0.05 -0.01 23 1 -0.25 -0.12 0.00 -0.01 -0.01 0.00 0.29 0.04 -0.01 24 1 0.12 -0.26 0.00 -0.01 -0.16 0.00 -0.01 0.29 -0.00 25 1 0.14 0.17 -0.00 -0.09 -0.28 0.00 0.02 0.26 -0.00 26 1 -0.11 0.14 0.00 0.05 -0.11 -0.00 -0.30 0.09 0.00 61 62 63 A A A Frequencies -- 1685.5890 1761.4807 2982.6328 Red. masses -- 5.4497 9.4716 1.0816 Frc consts -- 9.1227 17.3153 5.6689 IR Inten -- 1.8048 271.1611 99.9201 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.00 -0.03 0.01 -0.00 -0.00 0.00 0.00 2 6 -0.22 -0.03 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.16 0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 4 6 -0.13 0.08 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 5 6 0.17 -0.06 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 6 6 -0.09 -0.00 0.00 0.07 -0.01 -0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 -0.00 -0.10 -0.01 0.01 -0.00 -0.00 0.00 8 6 0.12 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 9 6 -0.15 0.02 -0.00 -0.02 0.03 -0.00 0.00 0.00 0.00 10 6 0.02 -0.03 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 11 1 -0.03 -0.04 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.00 12 6 0.26 -0.07 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 13 6 -0.19 0.10 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 14 6 0.18 0.09 0.00 -0.02 -0.02 0.00 0.00 -0.00 0.00 15 6 -0.22 -0.05 -0.00 0.03 0.01 0.00 -0.00 -0.01 -0.00 16 1 0.28 -0.06 0.01 -0.03 0.01 -0.00 -0.00 0.06 -0.01 17 1 -0.04 -0.29 0.01 0.01 0.02 0.00 0.00 -0.00 0.00 18 1 -0.01 -0.29 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 -0.33 -0.08 0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.00 20 6 0.02 0.01 -0.00 0.53 0.43 -0.07 -0.07 0.04 0.02 21 8 -0.01 -0.01 0.00 -0.36 -0.27 0.05 -0.00 -0.00 0.00 22 1 -0.01 -0.03 -0.01 -0.02 -0.52 -0.08 0.87 -0.43 -0.22 23 1 -0.22 -0.03 0.01 -0.13 0.01 0.00 0.00 -0.00 0.00 24 1 0.00 -0.23 0.00 -0.01 0.02 0.00 0.00 0.00 -0.00 25 1 -0.02 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 26 1 0.25 -0.09 -0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 3173.6044 3181.2700 3183.4121 Red. masses -- 1.0898 1.0864 1.0867 Frc consts -- 6.4669 6.4781 6.4884 IR Inten -- 4.2375 1.0803 3.7166 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 0.02 -0.00 -0.01 -0.07 0.00 -0.00 -0.01 0.00 3 6 0.00 -0.00 -0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 4 6 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 -0.08 0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.00 11 1 0.06 0.94 -0.02 0.01 0.18 -0.00 0.01 0.24 -0.00 12 6 -0.00 0.02 -0.00 0.00 0.02 -0.00 -0.00 -0.07 0.00 13 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.02 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.05 -0.00 17 1 -0.02 0.01 -0.00 -0.05 0.03 -0.00 0.23 -0.14 0.01 18 1 0.05 0.03 0.00 0.09 0.05 0.00 -0.40 -0.21 -0.00 19 1 0.00 -0.19 0.00 -0.00 -0.23 0.00 0.01 0.78 -0.01 20 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 8 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 -0.01 0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 24 1 0.03 0.01 -0.00 -0.25 -0.11 0.00 -0.08 -0.04 0.00 25 1 -0.07 0.05 0.00 0.40 -0.27 -0.00 0.11 -0.07 -0.00 26 1 -0.03 -0.22 0.00 0.08 0.76 -0.01 0.01 0.15 -0.00 67 68 69 A A A Frequencies -- 3191.7204 3193.0107 3208.3199 Red. masses -- 1.0905 1.0898 1.0965 Frc consts -- 6.5455 6.5465 6.6497 IR Inten -- 19.9532 16.3025 37.9104 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 -0.01 -0.04 0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 3 6 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.06 0.04 0.00 4 6 -0.07 -0.03 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 11 1 0.00 0.06 -0.00 -0.00 -0.06 0.00 -0.00 -0.03 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.06 0.04 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 16 1 -0.00 0.01 -0.00 -0.00 0.16 -0.01 -0.00 0.01 -0.00 17 1 0.06 -0.03 0.00 0.72 -0.44 0.04 0.02 -0.02 0.00 18 1 -0.03 -0.02 -0.00 -0.22 -0.11 -0.00 0.05 0.03 0.00 19 1 0.00 -0.01 0.00 -0.01 -0.43 0.01 -0.00 0.01 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 23 1 -0.01 -0.06 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.00 24 1 0.75 0.35 -0.01 -0.05 -0.02 0.00 0.41 0.20 -0.01 25 1 -0.23 0.15 0.00 0.00 -0.00 -0.00 0.67 -0.46 -0.00 26 1 0.05 0.46 -0.00 -0.00 -0.04 0.00 -0.04 -0.34 0.00 70 71 72 A A A Frequencies -- 3210.8150 3239.5559 3278.0916 Red. masses -- 1.0960 1.0910 1.0917 Frc consts -- 6.6570 6.7463 6.9117 IR Inten -- 28.3478 15.0622 9.7973 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 -0.01 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.09 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 1 0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.07 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.02 -0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.01 0.00 -0.00 -0.08 0.01 -0.00 0.00 -0.00 16 1 -0.00 0.14 -0.01 -0.00 0.97 -0.06 0.00 -0.00 0.00 17 1 0.33 -0.21 0.02 -0.17 0.11 -0.01 -0.00 0.00 -0.00 18 1 0.75 0.39 0.00 -0.05 -0.03 0.00 -0.00 -0.00 0.00 19 1 0.00 0.33 -0.01 0.00 -0.02 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 1 -0.01 0.00 0.00 -0.06 0.02 0.01 -0.00 -0.00 -0.00 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 0.99 -0.02 24 1 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.07 0.03 -0.00 25 1 -0.04 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 0.00 0.03 -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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 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 Molecular mass: 206.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1859.298584 4085.326827 5941.394520 X 0.999948 -0.010181 -0.000029 Y 0.010181 0.999948 0.000720 Z 0.000022 -0.000720 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04658 0.02120 0.01458 Rotational constants (GHZ): 0.97066 0.44176 0.30376 Zero-point vibrational energy 535878.7 (Joules/Mol) 128.07809 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.89 128.66 154.99 179.81 340.68 (Kelvin) 362.26 392.83 432.54 538.51 574.11 585.59 619.31 694.33 732.41 757.61 771.92 863.51 877.58 942.57 965.09 1038.04 1083.88 1095.74 1118.94 1144.87 1240.09 1244.04 1271.58 1282.81 1333.04 1363.21 1383.26 1401.41 1428.91 1446.86 1461.71 1515.62 1519.20 1541.39 1634.86 1709.96 1716.13 1744.01 1761.99 1827.76 1847.06 1892.91 1947.33 1972.78 2034.42 2057.23 2074.12 2136.77 2147.49 2156.67 2217.80 2269.05 2307.69 2347.47 2409.75 2425.19 2534.38 4291.34 4566.11 4577.14 4580.22 4592.17 4594.03 4616.06 4619.65 4661.00 4716.44 Zero-point correction= 0.204105 (Hartree/Particle) Thermal correction to Energy= 0.215695 Thermal correction to Enthalpy= 0.216639 Thermal correction to Gibbs Free Energy= 0.166177 Sum of electronic and zero-point Energies= -652.641588 Sum of electronic and thermal Energies= -652.629999 Sum of electronic and thermal Enthalpies= -652.629054 Sum of electronic and thermal Free Energies= -652.679516 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.350 47.406 106.205 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.873 Rotational 0.889 2.981 32.179 Vibrational 133.573 41.444 32.153 Vibration 1 0.597 1.973 4.444 Vibration 2 0.602 1.957 3.673 Vibration 3 0.606 1.943 3.309 Vibration 4 0.610 1.928 3.022 Vibration 5 0.656 1.784 1.827 Vibration 6 0.664 1.760 1.718 Vibration 7 0.676 1.723 1.577 Vibration 8 0.693 1.672 1.413 Vibration 9 0.745 1.525 1.062 Vibration 10 0.765 1.472 0.966 Vibration 11 0.772 1.455 0.937 Vibration 12 0.792 1.404 0.857 Vibration 13 0.839 1.289 0.703 Vibration 14 0.864 1.230 0.636 Vibration 15 0.882 1.191 0.595 Vibration 16 0.892 1.169 0.573 Vibration 17 0.958 1.031 0.449 Vibration 18 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.366216D-76 -76.436262 -176.000998 Total V=0 0.279019D+18 17.445634 40.170058 Vib (Bot) 0.130971D-90 -90.882826 -209.265440 Vib (Bot) 1 0.341911D+01 0.533914 1.229381 Vib (Bot) 2 0.229955D+01 0.361643 0.832713 Vib (Bot) 3 0.190214D+01 0.279243 0.642981 Vib (Bot) 4 0.163329D+01 0.213062 0.490594 Vib (Bot) 5 0.829301D+00 -0.081288 -0.187172 Vib (Bot) 6 0.774507D+00 -0.110975 -0.255528 Vib (Bot) 7 0.706730D+00 -0.150746 -0.347106 Vib (Bot) 8 0.632369D+00 -0.199030 -0.458282 Vib (Bot) 9 0.484989D+00 -0.314268 -0.723629 Vib (Bot) 10 0.446991D+00 -0.349701 -0.805216 Vib (Bot) 11 0.435662D+00 -0.360850 -0.830888 Vib (Bot) 12 0.404650D+00 -0.392920 -0.904733 Vib (Bot) 13 0.345797D+00 -0.461179 -1.061904 Vib (Bot) 14 0.320261D+00 -0.494495 -1.138618 Vib (Bot) 15 0.304688D+00 -0.516144 -1.188466 Vib (Bot) 16 0.296276D+00 -0.528303 -1.216463 Vib (Bot) 17 0.248751D+00 -0.604235 -1.391302 Vib (Bot) 18 0.242298D+00 -0.615649 -1.417585 Vib (V=0) 0.997862D+03 2.999071 6.905615 Vib (V=0) 1 0.395548D+01 0.597199 1.375102 Vib (V=0) 2 0.285328D+01 0.455344 1.048469 Vib (V=0) 3 0.246676D+01 0.392127 0.902906 Vib (V=0) 4 0.220811D+01 0.344020 0.792135 Vib (V=0) 5 0.146837D+01 0.166836 0.384153 Vib (V=0) 6 0.142188D+01 0.152863 0.351979 Vib (V=0) 7 0.136572D+01 0.135361 0.311680 Vib (V=0) 8 0.130616D+01 0.115996 0.267090 Vib (V=0) 9 0.119657D+01 0.077939 0.179462 Vib (V=0) 10 0.117067D+01 0.068435 0.157578 Vib (V=0) 11 0.116318D+01 0.065645 0.151154 Vib (V=0) 12 0.114323D+01 0.058133 0.133855 Vib (V=0) 13 0.110793D+01 0.044511 0.102491 Vib (V=0) 14 0.109377D+01 0.038928 0.089634 Vib (V=0) 15 0.108552D+01 0.035638 0.082060 Vib (V=0) 16 0.108119D+01 0.033901 0.078061 Vib (V=0) 17 0.105846D+01 0.024674 0.056815 Vib (V=0) 18 0.105562D+01 0.023506 0.054124 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.116275D+09 8.065486 18.571468 Rotational 0.240479D+07 6.381078 14.692975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004098 0.000012359 0.000000048 2 6 0.000000717 0.000004691 0.000004997 3 6 -0.000008476 -0.000008938 0.000004144 4 6 0.000006244 0.000009741 -0.000017922 5 6 0.000008193 0.000023118 0.000008420 6 6 -0.000019683 -0.000037572 -0.000022536 7 6 -0.000005937 -0.000019115 0.000015962 8 6 0.000019981 0.000009055 -0.000008208 9 6 0.000010305 -0.000002473 -0.000012934 10 6 -0.000002496 -0.000006378 0.000012088 11 1 -0.000001783 0.000004988 -0.000000840 12 6 -0.000002119 0.000003811 0.000008647 13 6 -0.000012170 -0.000006848 -0.000006699 14 6 0.000009394 0.000001450 0.000000694 15 6 0.000008251 0.000007207 0.000023869 16 1 0.000021380 0.000001299 -0.000003449 17 1 0.000003629 -0.000001362 -0.000000021 18 1 0.000000602 0.000002387 0.000000463 19 1 0.000001101 0.000001038 0.000001389 20 6 0.000013214 0.000018650 0.000004617 21 8 -0.000030961 0.000001939 0.000019833 22 1 -0.000029050 -0.000012650 -0.000017309 23 1 0.000006427 -0.000000175 -0.000013407 24 1 -0.000000385 -0.000007044 0.000000504 25 1 0.000000964 -0.000000071 -0.000000620 26 1 -0.000001441 0.000000892 -0.000001729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037572 RMS 0.000011667 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066029 RMS 0.000012746 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 --- 0.00220 0.00696 0.01122 0.01401 0.01527 Eigenvalues --- 0.01582 0.01721 0.01816 0.01872 0.02065 Eigenvalues --- 0.02129 0.02238 0.02262 0.02303 0.02322 Eigenvalues --- 0.02403 0.02424 0.02615 0.02664 0.02690 Eigenvalues --- 0.02763 0.02841 0.07255 0.11133 0.11249 Eigenvalues --- 0.11738 0.12134 0.12323 0.12548 0.12588 Eigenvalues --- 0.12692 0.12874 0.14943 0.17122 0.17989 Eigenvalues --- 0.18825 0.19049 0.19275 0.19815 0.19973 Eigenvalues --- 0.20225 0.20976 0.22501 0.24558 0.25489 Eigenvalues --- 0.28096 0.30322 0.31290 0.33191 0.34708 Eigenvalues --- 0.35047 0.35370 0.35897 0.36027 0.36107 Eigenvalues --- 0.36141 0.36327 0.36367 0.36712 0.37125 Eigenvalues --- 0.38058 0.40287 0.41945 0.44729 0.47601 Eigenvalues --- 0.49804 0.50415 0.50684 0.52189 0.52370 Eigenvalues --- 0.72086 0.82111 Angle between quadratic step and forces= 79.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072343 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70013 0.00000 0.00000 0.00001 0.00001 2.70013 R2 2.73050 -0.00001 0.00000 -0.00003 -0.00003 2.73047 R3 2.63988 0.00001 0.00000 -0.00000 -0.00000 2.63987 R4 2.58571 0.00001 0.00000 -0.00000 -0.00000 2.58571 R5 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R6 2.68517 0.00002 0.00000 0.00003 0.00003 2.68520 R7 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05304 R8 2.59591 -0.00001 0.00000 -0.00002 -0.00002 2.59589 R9 2.05389 0.00000 0.00000 0.00000 0.00000 2.05390 R10 2.70473 -0.00000 0.00000 0.00002 0.00002 2.70475 R11 2.04078 0.00001 0.00000 0.00001 0.00001 2.04079 R12 2.69978 -0.00005 0.00000 -0.00005 -0.00005 2.69973 R13 2.70157 -0.00007 0.00000 -0.00002 -0.00002 2.70155 R14 2.79679 -0.00004 0.00000 -0.00010 -0.00010 2.79669 R15 2.73156 -0.00001 0.00000 0.00001 0.00001 2.73157 R16 2.70989 -0.00003 0.00000 -0.00004 -0.00004 2.70984 R17 2.63915 0.00002 0.00000 0.00003 0.00003 2.63918 R18 2.70113 0.00000 0.00000 0.00000 0.00000 2.70113 R19 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R20 2.58429 0.00002 0.00000 0.00001 0.00001 2.58430 R21 2.05470 0.00000 0.00000 -0.00000 -0.00000 2.05470 R22 2.68543 0.00002 0.00000 0.00002 0.00002 2.68544 R23 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05246 R24 2.59352 -0.00000 0.00000 -0.00000 -0.00000 2.59352 R25 2.05350 -0.00000 0.00000 0.00000 0.00000 2.05350 R26 2.04517 0.00002 0.00000 0.00002 0.00002 2.04519 R27 2.31058 -0.00002 0.00000 -0.00000 -0.00000 2.31057 R28 2.08802 0.00002 0.00000 -0.00002 -0.00002 2.08800 A1 2.09539 -0.00001 0.00000 0.00001 0.00001 2.09541 A2 2.10106 0.00002 0.00000 0.00002 0.00002 2.10108 A3 2.08673 -0.00001 0.00000 -0.00004 -0.00004 2.08669 A4 2.10922 -0.00001 0.00000 -0.00002 -0.00002 2.10920 A5 2.06360 0.00000 0.00000 -0.00001 -0.00001 2.06360 A6 2.11036 0.00000 0.00000 0.00003 0.00003 2.11039 A7 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A8 2.10437 -0.00000 0.00000 0.00001 0.00001 2.10439 A9 2.09389 -0.00000 0.00000 -0.00001 -0.00001 2.09387 A10 2.12060 -0.00000 0.00000 0.00002 0.00002 2.12062 A11 2.08177 -0.00000 0.00000 -0.00002 -0.00002 2.08175 A12 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A13 2.11335 -0.00001 0.00000 -0.00003 -0.00003 2.11333 A14 2.10169 0.00001 0.00000 0.00009 0.00009 2.10178 A15 2.06810 -0.00000 0.00000 -0.00007 -0.00007 2.06803 A16 2.04287 0.00002 0.00000 0.00001 0.00001 2.04289 A17 2.07940 0.00000 0.00000 0.00005 0.00005 2.07945 A18 2.16085 -0.00002 0.00000 -0.00007 -0.00007 2.16078 A19 2.09918 0.00002 0.00000 0.00001 0.00001 2.09919 A20 2.11931 0.00001 0.00000 0.00006 0.00006 2.11937 A21 2.06380 -0.00003 0.00000 -0.00007 -0.00007 2.06373 A22 2.08202 0.00000 0.00000 -0.00004 -0.00004 2.08199 A23 2.16992 -0.00003 0.00000 0.00007 0.00007 2.16999 A24 2.03101 0.00003 0.00000 -0.00003 -0.00003 2.03098 A25 2.08332 -0.00001 0.00000 0.00003 0.00003 2.08335 A26 2.09876 -0.00001 0.00000 0.00004 0.00004 2.09880 A27 2.10107 0.00001 0.00000 -0.00006 -0.00006 2.10101 A28 2.13495 -0.00001 0.00000 -0.00001 -0.00001 2.13494 A29 2.07461 0.00001 0.00000 0.00003 0.00003 2.07464 A30 2.07360 0.00000 0.00000 -0.00002 -0.00002 2.07358 A31 2.11293 -0.00001 0.00000 -0.00000 -0.00000 2.11293 A32 2.06140 0.00000 0.00000 -0.00002 -0.00002 2.06138 A33 2.10883 0.00001 0.00000 0.00002 0.00002 2.10885 A34 2.08201 -0.00000 0.00000 -0.00004 -0.00004 2.08197 A35 2.10723 0.00000 0.00000 0.00002 0.00002 2.10725 A36 2.09388 0.00000 0.00000 0.00002 0.00002 2.09390 A37 2.11706 -0.00000 0.00000 0.00003 0.00003 2.11710 A38 2.08385 0.00000 0.00000 0.00001 0.00001 2.08386 A39 2.08223 -0.00000 0.00000 -0.00004 -0.00004 2.08219 A40 2.12410 -0.00001 0.00000 0.00001 0.00001 2.12411 A41 2.10104 -0.00000 0.00000 0.00005 0.00005 2.10109 A42 2.05781 0.00001 0.00000 -0.00006 -0.00006 2.05775 A43 2.22370 -0.00003 0.00000 -0.00000 -0.00000 2.22369 A44 2.00206 -0.00001 0.00000 -0.00002 -0.00002 2.00204 A45 2.05710 0.00004 0.00000 0.00003 0.00003 2.05713 D1 -0.00086 -0.00000 0.00000 0.00001 0.00001 -0.00085 D2 3.14104 0.00000 0.00000 0.00008 0.00008 3.14112 D3 -3.13874 -0.00000 0.00000 -0.00003 -0.00003 -3.13877 D4 0.00316 0.00000 0.00000 0.00004 0.00004 0.00320 D5 -0.00033 -0.00001 0.00000 -0.00028 -0.00028 -0.00061 D6 -3.12944 0.00000 0.00000 -0.00014 -0.00014 -3.12958 D7 3.13757 -0.00001 0.00000 -0.00024 -0.00024 3.13733 D8 0.00847 0.00000 0.00000 -0.00010 -0.00010 0.00837 D9 -3.12910 -0.00000 0.00000 0.00001 0.00001 -3.12909 D10 0.00434 0.00000 0.00000 0.00019 0.00019 0.00453 D11 0.01619 -0.00000 0.00000 -0.00003 -0.00003 0.01616 D12 -3.13356 0.00000 0.00000 0.00015 0.00015 -3.13341 D13 0.00139 0.00001 0.00000 0.00019 0.00019 0.00158 D14 -3.14014 0.00000 0.00000 0.00008 0.00008 -3.14005 D15 -3.14051 0.00000 0.00000 0.00011 0.00011 -3.14040 D16 0.00114 0.00000 0.00000 0.00001 0.00001 0.00115 D17 -0.00073 -0.00000 0.00000 -0.00011 -0.00011 -0.00084 D18 -3.14012 0.00000 0.00000 -0.00001 -0.00001 -3.14013 D19 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D20 0.00141 0.00000 0.00000 0.00009 0.00009 0.00150 D21 -0.00049 -0.00000 0.00000 -0.00018 -0.00018 -0.00067 D22 -3.13200 0.00000 0.00000 -0.00012 -0.00012 -3.13212 D23 3.13890 -0.00001 0.00000 -0.00027 -0.00027 3.13862 D24 0.00739 -0.00000 0.00000 -0.00022 -0.00022 0.00717 D25 0.00099 0.00001 0.00000 0.00036 0.00036 0.00136 D26 3.12946 0.00000 0.00000 0.00021 0.00021 3.12968 D27 3.13269 0.00000 0.00000 0.00031 0.00031 3.13300 D28 -0.02203 -0.00000 0.00000 0.00016 0.00016 -0.02187 D29 -0.03722 -0.00000 0.00000 0.00017 0.00017 -0.03705 D30 3.05828 -0.00001 0.00000 0.00020 0.00020 3.05848 D31 3.11775 0.00001 0.00000 0.00033 0.00033 3.11808 D32 -0.06993 0.00000 0.00000 0.00035 0.00035 -0.06958 D33 0.04167 -0.00000 0.00000 -0.00013 -0.00013 0.04155 D34 -3.07580 -0.00000 0.00000 -0.00038 -0.00038 -3.07618 D35 -3.05528 0.00000 0.00000 -0.00015 -0.00015 -3.05543 D36 0.11043 0.00000 0.00000 -0.00041 -0.00041 0.11003 D37 0.21900 -0.00000 0.00000 -0.00287 -0.00287 0.21613 D38 -2.89434 -0.00001 0.00000 -0.00318 -0.00318 -2.89752 D39 -2.96777 -0.00001 0.00000 -0.00285 -0.00285 -2.97062 D40 0.20208 -0.00002 0.00000 -0.00316 -0.00316 0.19892 D41 -0.01735 0.00000 0.00000 -0.00000 -0.00000 -0.01735 D42 3.13185 -0.00000 0.00000 -0.00012 -0.00012 3.13174 D43 3.10201 0.00000 0.00000 0.00023 0.00023 3.10224 D44 -0.03197 0.00000 0.00000 0.00012 0.00012 -0.03185 D45 -3.13567 0.00000 0.00000 0.00006 0.00006 -3.13560 D46 0.02951 0.00000 0.00000 -0.00003 -0.00003 0.02948 D47 0.02941 -0.00000 0.00000 -0.00018 -0.00018 0.02922 D48 -3.08861 -0.00000 0.00000 -0.00028 -0.00028 -3.08888 D49 -0.01171 0.00000 0.00000 0.00008 0.00008 -0.01163 D50 3.13803 -0.00000 0.00000 -0.00010 -0.00010 3.13793 D51 3.12226 0.00000 0.00000 0.00020 0.00020 3.12246 D52 -0.01118 -0.00000 0.00000 0.00002 0.00002 -0.01116 D53 0.01333 0.00000 0.00000 0.00003 0.00003 0.01335 D54 -3.13577 0.00000 0.00000 0.00006 0.00006 -3.13571 D55 -3.12058 -0.00000 0.00000 -0.00009 -0.00009 -3.12067 D56 0.01351 -0.00000 0.00000 -0.00006 -0.00006 0.01345 D57 0.00962 -0.00000 0.00000 -0.00011 -0.00011 0.00951 D58 3.13922 0.00000 0.00000 0.00005 0.00005 3.13927 D59 -3.12427 -0.00000 0.00000 -0.00015 -0.00015 -3.12442 D60 0.00534 0.00000 0.00000 0.00001 0.00001 0.00535 D61 -0.01274 0.00000 0.00000 0.00005 0.00005 -0.01269 D62 3.11902 0.00000 0.00000 0.00011 0.00011 3.11912 D63 3.14075 -0.00000 0.00000 -0.00011 -0.00011 3.14063 D64 -0.01068 -0.00000 0.00000 -0.00005 -0.00005 -0.01073 D65 -0.00770 0.00000 0.00000 0.00011 0.00011 -0.00759 D66 3.11088 0.00000 0.00000 0.00020 0.00020 3.11108 D67 -3.13946 0.00000 0.00000 0.00004 0.00004 -3.13942 D68 -0.02089 0.00000 0.00000 0.00014 0.00014 -0.02075 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006794 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-8.331679D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4288 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4449 -DE/DX = 0.0 ! ! R3 R(1,10) 1.397 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4209 -DE/DX = 0.0 ! ! R7 R(3,25) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3737 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4313 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0799 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4286 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4296 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.4799 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4455 -DE/DX = 0.0 ! ! R16 R(8,15) 1.434 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3966 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4294 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0884 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3676 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0873 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4211 -DE/DX = 0.0 ! ! R23 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3724 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0823 -DE/DX = 0.0 ! ! R27 R(20,21) 1.2227 -DE/DX = 0.0 ! ! R28 R(20,22) 1.1049 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0581 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.3832 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5584 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8485 -DE/DX = 0.0 ! ! A5 A(1,2,26) 118.2353 -DE/DX = 0.0 ! ! A6 A(3,2,26) 120.9162 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4576 -DE/DX = 0.0 ! ! A8 A(2,3,25) 120.5724 -DE/DX = 0.0 ! ! A9 A(4,3,25) 119.97 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5023 -DE/DX = 0.0 ! ! A11 A(3,4,24) 119.2753 -DE/DX = 0.0 ! ! A12 A(5,4,24) 119.2222 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.0847 -DE/DX = 0.0 ! ! A14 A(4,5,23) 120.4233 -DE/DX = 0.0 ! ! A15 A(6,5,23) 118.4895 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.0487 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.1437 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.8033 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.2748 -DE/DX = 0.0 ! ! A20 A(6,7,20) 121.4311 -DE/DX = 0.0 ! ! A21 A(8,7,20) 118.2432 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.289 -DE/DX = 0.0 ! ! A23 A(7,8,15) 124.3311 -DE/DX = 0.0 ! ! A24 A(9,8,15) 116.3668 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3672 -DE/DX = 0.0 ! ! A26 A(8,9,12) 120.2524 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.379 -DE/DX = 0.0 ! ! A28 A(1,10,9) 122.3231 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.868 -DE/DX = 0.0 ! ! A30 A(9,10,11) 118.8073 -DE/DX = 0.0 ! ! A31 A(9,12,13) 121.0619 -DE/DX = 0.0 ! ! A32 A(9,12,19) 118.1085 -DE/DX = 0.0 ! ! A33 A(13,12,19) 120.8282 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.2879 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.7368 -DE/DX = 0.0 ! ! A36 A(14,13,18) 119.9719 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.3007 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3965 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.3005 -DE/DX = 0.0 ! ! A40 A(8,15,14) 121.7027 -DE/DX = 0.0 ! ! A41 A(8,15,16) 120.3838 -DE/DX = 0.0 ! ! A42 A(14,15,16) 117.9003 -DE/DX = 0.0 ! ! A43 A(7,20,21) 127.4082 -DE/DX = 0.0 ! ! A44 A(7,20,22) 114.7087 -DE/DX = 0.0 ! ! A45 A(21,20,22) 117.8648 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0488 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 179.9728 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.8382 -DE/DX = 0.0 ! ! D4 D(10,1,2,26) 0.1835 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0352 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.3116 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 179.7559 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.4795 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -179.2835 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 0.2594 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) 0.9261 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) -179.531 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0906 -DE/DX = 0.0 ! ! D14 D(1,2,3,25) -179.9117 -DE/DX = 0.0 ! ! D15 D(26,2,3,4) -179.9316 -DE/DX = 0.0 ! ! D16 D(26,2,3,25) 0.066 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0481 -DE/DX = 0.0 ! ! D18 D(2,3,4,24) -179.9163 -DE/DX = 0.0 ! ! D19 D(25,3,4,5) 179.9543 -DE/DX = 0.0 ! ! D20 D(25,3,4,24) 0.086 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0384 -DE/DX = 0.0 ! ! D22 D(3,4,5,23) -179.4575 -DE/DX = 0.0 ! ! D23 D(24,4,5,6) 179.8299 -DE/DX = 0.0 ! ! D24 D(24,4,5,23) 0.4109 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0777 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.3172 -DE/DX = 0.0 ! ! D27 D(23,5,6,1) 179.5077 -DE/DX = 0.0 ! ! D28 D(23,5,6,7) -1.2528 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) -2.1228 -DE/DX = 0.0 ! ! D30 D(1,6,7,20) 175.238 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 178.6527 -DE/DX = 0.0 ! ! D32 D(5,6,7,20) -3.9864 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 2.3804 -DE/DX = 0.0 ! ! D34 D(6,7,8,15) -176.2522 -DE/DX = 0.0 ! ! D35 D(20,7,8,9) -175.0634 -DE/DX = 0.0 ! ! D36 D(20,7,8,15) 6.304 -DE/DX = 0.0 ! ! D37 D(6,7,20,21) 12.3833 -DE/DX = 0.0 ! ! D38 D(6,7,20,22) -166.0154 -DE/DX = 0.0 ! ! D39 D(8,7,20,21) -170.2039 -DE/DX = 0.0 ! ! D40 D(8,7,20,22) 11.3974 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -0.9942 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) 179.4352 -DE/DX = 0.0 ! ! D43 D(15,8,9,10) 177.7455 -DE/DX = 0.0 ! ! D44 D(15,8,9,12) -1.8251 -DE/DX = 0.0 ! ! D45 D(7,8,15,14) -179.6568 -DE/DX = 0.0 ! ! D46 D(7,8,15,16) 1.6889 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) 1.6743 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) -176.98 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) -0.6664 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) 179.7904 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) 178.9036 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) -0.6395 -DE/DX = 0.0 ! ! D53 D(8,9,12,13) 0.765 -DE/DX = 0.0 ! ! D54 D(8,9,12,19) -179.6628 -DE/DX = 0.0 ! ! D55 D(10,9,12,13) -178.8013 -DE/DX = 0.0 ! ! D56 D(10,9,12,19) 0.7709 -DE/DX = 0.0 ! ! D57 D(9,12,13,14) 0.5447 -DE/DX = 0.0 ! ! D58 D(9,12,13,18) 179.867 -DE/DX = 0.0 ! ! D59 D(19,12,13,14) -179.0159 -DE/DX = 0.0 ! ! D60 D(19,12,13,18) 0.3065 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -0.7273 -DE/DX = 0.0 ! ! D62 D(12,13,14,17) 178.7127 -DE/DX = 0.0 ! ! D63 D(18,13,14,15) 179.9451 -DE/DX = 0.0 ! ! D64 D(18,13,14,17) -0.6149 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -0.435 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 178.2515 -DE/DX = 0.0 ! ! D67 D(17,14,15,8) -179.8754 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) -1.189 -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 0.139957D+01 0.355735D+01 0.118660D+02 x -0.139014D+01 -0.353339D+01 -0.117861D+02 y 0.527301D-01 0.134027D+00 0.447065D+00 z 0.153357D+00 0.389794D+00 0.130021D+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 0.170580D+03 0.252774D+02 0.281249D+02 aniso 0.198785D+03 0.294569D+02 0.327753D+02 xx 0.211788D+03 0.313838D+02 0.349191D+02 yx 0.584389D+00 0.865975D-01 0.963528D-01 yy 0.494636D+02 0.732975D+01 0.815545D+01 zx 0.423697D+02 0.627854D+01 0.698581D+01 zy -0.939540D-01 -0.139226D-01 -0.154909D-01 zz 0.250488D+03 0.371186D+02 0.413000D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00156692 0.01724891 0.00411775 6 2.68364205 -0.09869581 0.29343996 6 4.24149492 -0.08954083 -1.77027424 6 3.17344005 0.04026809 -4.23047097 6 0.60511443 0.15566017 -4.58983956 6 -1.10046379 0.14836668 -2.49067159 6 -3.78525356 0.29156863 -2.73606691 6 -5.35933103 0.21789574 -0.54167990 6 -4.20208733 0.09628070 1.92963926 6 -1.57142801 0.01326928 2.12416996 1 -0.71799189 -0.07167597 3.99369951 6 -5.73854134 0.04371648 4.15059629 6 -8.31754976 0.07726498 3.98893255 6 -9.48154317 0.14332658 1.56978530 6 -8.06845328 0.20228795 -0.60416408 1 -9.06180387 0.19559884 -2.39187676 1 -11.53066825 0.12968764 1.43647908 1 -9.47543544 0.03283060 5.68302287 1 -4.79894517 -0.03741928 5.97607727 6 -5.00583012 0.62758666 -5.22992437 8 -4.02531945 0.42056659 -7.31187479 1 -7.01986368 1.17260284 -5.14961182 1 -0.17179672 0.23656924 -6.47521396 1 4.41593449 0.04455734 -5.86591307 1 6.27960914 -0.18056466 -1.54048480 1 3.45287423 -0.19488537 2.19637815 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.139957D+01 0.355735D+01 0.118660D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.139957D+01 0.355735D+01 0.118660D+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 0.170580D+03 0.252774D+02 0.281249D+02 aniso 0.198785D+03 0.294569D+02 0.327753D+02 xx 0.259113D+03 0.383965D+02 0.427219D+02 yx -0.570122D+01 -0.844834D+00 -0.940004D+00 yy 0.498724D+02 0.739032D+01 0.822284D+01 zx -0.373014D+02 -0.552750D+01 -0.615017D+01 zy -0.511465D+01 -0.757912D+00 -0.843291D+00 zz 0.202755D+03 0.300452D+02 0.334298D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C15H10O1\BESSELMAN\22-May-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C15H10O 9-anthraldehyde C1\\0,1\C,-0.0017645778,0.0092261158,0.0 007184595\C,0.0014282089,0.0015855561,1.4295393281\C,1.1776917051,-0.0 069172822,2.1285215606\C,2.4104661514,-0.006424782,1.4218977357\C,2.45 07534521,0.0015573042,0.0488145081\C,1.2472224874,0.0091142844,-0.7257 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THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 1 hours 20 minutes 21.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 42.5 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 18:51:27 2020.