Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/73041/Gau-3128.inp" -scrdir="/scratch/webmo-13362/73041/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3129. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Feb-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C14H12O2 benzoin E ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.54674 B2 1.48735 B3 1.40374 B4 1.39374 B5 1.39622 B6 1.39822 B7 1.40554 B8 1.08486 B9 1.08642 B10 1.08676 B11 1.08629 B12 1.08399 B13 1.2275 B14 1.52746 B15 1.39781 B16 1.3967 B17 1.39484 B18 1.39768 B19 1.40128 B20 1.08695 B21 1.08681 B22 1.0867 B23 1.08685 B24 1.08832 B25 1.40914 B26 0.97914 B27 1.09913 A1 121.91216 A2 122.92583 A3 120.25068 A4 120.10454 A5 120.04346 A6 119.19073 A7 118.39074 A8 119.94847 A9 120.01802 A10 119.76065 A11 119.32097 A12 116.88496 A13 110.57352 A14 120.98772 A15 120.65119 A16 119.97946 A17 119.72385 A18 119.00631 A19 119.50018 A20 119.7805 A21 120.11969 A22 120.18749 A23 119.57641 A24 108.53161 A25 104.72084 A26 108.87577 D1 2.37253 D2 178.95158 D3 -0.04864 D4 0.01719 D5 0.09632 D6 179.76829 D7 -179.96945 D8 179.96161 D9 179.87009 D10 -179.32005 D11 -179.59916 D12 71.48325 D13 -126.27506 D14 -178.25431 D15 0.17271 D16 0.2964 D17 -0.65725 D18 -178.95378 D19 179.82694 D20 -179.93011 D21 -179.1842 D22 178.40788 D23 -166.10459 D24 180. D25 -47.87157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5467 estimate D2E/DX2 ! ! R2 R(1,15) 1.5275 estimate D2E/DX2 ! ! R3 R(1,26) 1.4091 estimate D2E/DX2 ! ! R4 R(1,28) 1.0991 estimate D2E/DX2 ! ! R5 R(2,3) 1.4874 estimate D2E/DX2 ! ! R6 R(2,14) 1.2275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4037 estimate D2E/DX2 ! ! R8 R(3,8) 1.4055 estimate D2E/DX2 ! ! R9 R(4,5) 1.3937 estimate D2E/DX2 ! ! R10 R(4,13) 1.084 estimate D2E/DX2 ! ! R11 R(5,6) 1.3962 estimate D2E/DX2 ! ! R12 R(5,12) 1.0863 estimate D2E/DX2 ! ! R13 R(6,7) 1.3982 estimate D2E/DX2 ! ! R14 R(6,11) 1.0868 estimate D2E/DX2 ! ! R15 R(7,8) 1.3907 estimate D2E/DX2 ! ! R16 R(7,10) 1.0864 estimate D2E/DX2 ! ! R17 R(8,9) 1.0849 estimate D2E/DX2 ! ! R18 R(15,16) 1.3978 estimate D2E/DX2 ! ! R19 R(15,20) 1.4013 estimate D2E/DX2 ! ! R20 R(16,17) 1.3967 estimate D2E/DX2 ! ! R21 R(16,25) 1.0883 estimate D2E/DX2 ! ! R22 R(17,18) 1.3948 estimate D2E/DX2 ! ! R23 R(17,24) 1.0868 estimate D2E/DX2 ! ! R24 R(18,19) 1.3977 estimate D2E/DX2 ! ! R25 R(18,23) 1.0867 estimate D2E/DX2 ! ! R26 R(19,20) 1.3934 estimate D2E/DX2 ! ! R27 R(19,22) 1.0868 estimate D2E/DX2 ! ! R28 R(20,21) 1.087 estimate D2E/DX2 ! ! R29 R(26,27) 0.9791 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.5735 estimate D2E/DX2 ! ! A2 A(2,1,26) 108.5316 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.8758 estimate D2E/DX2 ! ! A4 A(15,1,26) 111.353 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.6982 estimate D2E/DX2 ! ! A6 A(26,1,28) 108.7589 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.9122 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.885 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.2016 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.9258 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.874 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.1907 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2507 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.4243 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.321 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1045 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7606 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1348 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0435 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.9385 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.018 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9481 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.1034 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9485 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.4624 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.3907 estimate D2E/DX2 ! ! A27 A(7,8,9) 121.1467 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.9877 estimate D2E/DX2 ! ! A29 A(1,15,20) 119.9624 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.0063 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.6512 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.5764 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.7658 estimate D2E/DX2 ! ! A34 A(16,17,18) 119.9795 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.831 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1875 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.7239 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1556 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1197 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.1663 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0532 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7805 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.4688 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.5002 estimate D2E/DX2 ! ! A45 A(19,20,21) 120.03 estimate D2E/DX2 ! ! A46 A(1,26,27) 104.7208 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 71.4833 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -108.1159 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -166.1046 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 14.2962 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -47.8716 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 132.5293 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -126.2751 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 56.1507 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 112.9783 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -64.5959 estimate D2E/DX2 ! ! D11 D(28,1,15,16) -6.8131 estimate D2E/DX2 ! ! D12 D(28,1,15,20) 175.6127 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 180.0 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -58.0625 estimate D2E/DX2 ! ! D15 D(28,1,26,27) 61.6929 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 2.3725 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -178.758 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -178.0454 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 0.824 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 178.9516 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -1.7851 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.0963 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 179.3596 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -179.0272 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 0.8553 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.1142 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.7683 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.0486 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.8701 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -179.3201 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.5987 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.0172 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.9791 estimate D2E/DX2 ! ! D34 D(12,5,6,7) -179.9012 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.1024 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.0347 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -179.9814 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.9616 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.015 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.0838 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.7953 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -179.9695 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.1514 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -178.2543 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 0.8108 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.6573 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 178.4079 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 178.303 estimate D2E/DX2 ! ! D49 D(1,15,20,21) -1.3315 estimate D2E/DX2 ! ! D50 D(16,15,20,19) 0.6807 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -178.9538 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.1727 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.6552 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -178.8907 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.5918 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.2964 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.954 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.1842 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.4734 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.2724 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.6798 estimate D2E/DX2 ! ! D62 D(23,18,19,20) -179.9301 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.0221 estimate D2E/DX2 ! ! D64 D(18,19,20,15) -0.2207 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.4118 estimate D2E/DX2 ! ! D66 D(22,19,20,15) 179.8269 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.5405 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 152 maximum allowed number of steps= 168. 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 1.546741 3 6 0 1.262554 0.000000 2.332983 4 6 0 2.532557 0.048776 1.737000 5 6 0 3.679429 0.068098 2.528714 6 6 0 3.570260 0.040011 3.920378 7 6 0 2.309392 -0.007948 4.522825 8 6 0 1.163727 -0.026931 3.734789 9 1 0 0.175772 -0.060727 4.181697 10 1 0 2.223304 -0.029529 5.605617 11 1 0 4.466303 0.055518 4.535128 12 1 0 4.658305 0.103745 2.059079 13 1 0 2.632368 0.059780 0.657666 14 8 0 -1.094799 -0.007659 2.101817 15 6 0 0.454155 -1.356010 -0.536763 16 6 0 1.505059 -1.451846 -1.453441 17 6 0 1.890829 -2.691961 -1.967320 18 6 0 1.222857 -3.849837 -1.568917 19 6 0 0.164602 -3.761483 -0.660182 20 6 0 -0.218339 -2.522823 -0.149608 21 1 0 -1.047802 -2.455551 0.549627 22 1 0 -0.362962 -4.659639 -0.350094 23 1 0 1.520137 -4.816106 -1.967497 24 1 0 2.706109 -2.750423 -2.683656 25 1 0 2.016724 -0.548663 -1.780407 26 8 0 -1.296978 0.320859 -0.447865 27 1 0 -1.233807 0.305231 -1.424842 28 1 0 0.697639 0.771322 -0.355587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546741 0.000000 3 C 2.652707 1.487353 0.000000 4 C 3.071383 2.540162 1.403740 0.000000 5 C 4.465113 3.808819 2.425744 1.393736 0.000000 6 C 5.302615 4.287483 2.801238 2.417446 1.396222 7 C 5.078317 3.767019 2.427208 2.795325 2.420591 8 C 3.911986 2.478415 1.405543 2.422930 2.791487 9 H 4.185830 2.641510 2.145349 3.397495 3.876152 10 H 6.030497 4.628004 3.410871 3.881748 3.405460 11 H 6.365401 5.374142 3.887999 3.401315 2.155232 12 H 5.094151 4.687542 3.408359 2.150711 1.086290 13 H 2.713938 2.779098 2.164868 1.083995 2.144115 14 O 2.369869 1.227499 2.368673 3.646093 4.793875 15 C 1.527460 2.527056 3.275319 3.385731 4.672004 16 C 2.546674 3.657069 4.062471 3.672401 4.784942 17 C 3.833046 4.813576 5.112142 4.652466 5.570578 18 C 4.333374 5.101368 5.481574 5.276703 6.178636 19 C 3.822524 4.364213 4.930851 5.086429 6.098258 20 C 2.536669 3.047935 3.836788 4.211869 5.392483 21 H 2.725749 2.849887 3.814163 4.527746 5.712469 22 H 4.686848 5.044002 5.617245 5.908398 6.854193 23 H 5.420032 6.152688 6.461839 6.198014 6.980968 24 H 4.699985 5.725741 5.900453 5.235249 6.005016 25 H 2.745552 3.929138 4.217794 3.604881 4.659776 26 O 1.409143 2.400740 3.793055 4.417352 5.804182 27 H 1.909350 3.231989 4.521751 4.924278 6.310842 28 H 1.099126 2.168061 2.853502 2.875399 4.207706 6 7 8 9 10 6 C 0.000000 7 C 1.398223 0.000000 8 C 2.414606 1.390650 0.000000 9 H 3.406021 2.161363 1.084861 0.000000 10 H 2.158508 1.086423 2.150048 2.494174 0.000000 11 H 1.086762 2.157879 3.399168 4.306632 2.486810 12 H 2.156928 3.405863 3.877776 4.962424 4.304058 13 H 3.394897 3.879220 3.410734 4.297462 4.965634 14 O 5.007217 4.177296 2.787098 2.437842 4.825650 15 C 5.614721 5.555052 4.529471 4.900931 6.528267 16 C 5.947152 6.200608 5.391161 5.954578 7.236653 17 C 6.704413 7.035702 6.336017 6.904725 8.034205 18 C 7.125559 7.283543 6.538151 6.965867 8.189602 19 C 6.857943 6.749274 5.853281 6.094219 7.577992 20 C 6.122613 5.877555 4.819557 4.997744 6.730583 21 H 6.238293 5.748723 4.575404 4.519320 6.492207 22 H 7.469530 7.247417 6.362314 6.478993 7.974784 23 H 7.902655 8.115762 7.455153 7.888824 8.986536 24 H 7.221256 7.720875 7.140923 7.795520 8.737757 25 H 5.937926 6.333148 5.605105 6.258904 7.407127 26 O 6.546024 6.149941 4.865246 4.873135 7.011404 27 H 7.191716 6.930157 5.699148 5.792592 7.841621 28 H 5.202946 5.196528 4.193521 4.642369 6.205237 11 12 13 14 15 11 H 0.000000 12 H 2.483950 0.000000 13 H 4.289295 2.463800 0.000000 14 O 6.070491 5.754341 3.997736 0.000000 15 C 6.619201 5.152102 2.859323 3.343563 0.000000 16 C 6.848654 4.969971 2.830655 4.635169 1.397813 17 C 7.514223 5.629102 3.874598 5.716409 2.428022 18 C 7.939214 6.371457 4.714817 5.797254 2.806318 19 C 7.750185 6.521328 4.735888 4.827620 2.425979 20 C 7.109182 5.963121 3.930402 3.487570 1.401282 21 H 7.252244 6.433358 4.458947 2.898909 2.155252 22 H 8.331860 7.328510 5.679832 5.309272 3.408297 23 H 8.642728 7.089876 5.648257 6.820438 3.893018 24 H 7.942445 5.869487 4.366590 6.698537 3.409521 25 H 6.800842 4.705873 2.587165 5.004591 2.154085 26 O 7.623387 6.465083 4.090246 2.578697 2.426161 27 H 8.250748 6.848013 4.398226 3.543239 2.529352 28 H 6.215650 4.686486 2.296987 3.139821 2.148872 16 17 18 19 20 16 C 0.000000 17 C 1.396702 0.000000 18 C 2.417299 1.394843 0.000000 19 C 2.785769 2.415025 1.397681 0.000000 20 C 2.411861 2.789494 2.419184 1.393416 0.000000 21 H 3.396587 3.876399 3.404139 2.153838 1.086952 22 H 3.872571 3.400992 2.157807 1.086813 2.151067 23 H 3.403341 2.156248 1.086700 2.158421 3.403846 24 H 2.154589 1.086847 2.156708 3.402344 3.876286 25 H 1.088324 2.155114 3.401868 3.873949 3.398871 26 O 3.464834 4.641976 5.000104 4.341291 3.055969 27 H 3.254155 4.363576 4.829136 4.367885 3.264244 28 H 2.607621 4.001965 4.806573 4.574191 3.425323 21 22 23 24 25 21 H 0.000000 22 H 2.477198 0.000000 23 H 4.301447 2.487275 0.000000 24 H 4.963156 4.302303 2.487259 0.000000 25 H 4.296115 4.960728 4.300311 2.477672 0.000000 26 O 2.960664 5.068264 6.052589 5.518717 3.675916 27 H 3.399271 5.153968 5.840101 5.142429 3.379573 28 H 3.778715 5.533556 5.873169 4.675099 2.347863 26 27 28 26 O 0.000000 27 H 0.979142 0.000000 28 H 2.046931 2.256331 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679879 1.259826 -0.896770 2 6 0 0.609229 1.392596 -0.052388 3 6 0 1.651657 0.331786 -0.036809 4 6 0 1.566799 -0.832848 -0.815856 5 6 0 2.587199 -1.781297 -0.774289 6 6 0 3.700672 -1.576649 0.042860 7 6 0 3.794093 -0.419265 0.821810 8 6 0 2.777286 0.528571 0.781596 9 1 0 2.831272 1.434948 1.375304 10 1 0 4.660210 -0.258891 1.457764 11 1 0 4.494916 -2.317812 0.072938 12 1 0 2.512337 -2.680697 -1.378856 13 1 0 0.702909 -1.009847 -1.446260 14 8 0 0.732620 2.415254 0.615219 15 6 0 -1.611385 0.210637 -0.292922 16 6 0 -2.097189 -0.849416 -1.063741 17 6 0 -2.977311 -1.784482 -0.514365 18 6 0 -3.382415 -1.663324 0.814845 19 6 0 -2.908923 -0.600678 1.589507 20 6 0 -2.031358 0.330935 1.038522 21 1 0 -1.672009 1.161849 1.640115 22 1 0 -3.225174 -0.498185 2.624226 23 1 0 -4.067679 -2.388797 1.244983 24 1 0 -3.351212 -2.600308 -1.127441 25 1 0 -1.797570 -0.936935 -2.106342 26 8 0 -1.303336 2.521768 -0.963773 27 1 0 -2.105397 2.374568 -1.505759 28 1 0 -0.407708 0.945575 -1.914242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8351527 0.3704677 0.3068765 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.0087530909 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.143605300 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14851 -19.13348 -10.27272 -10.24888 -10.20443 Alpha occ. eigenvalues -- -10.20383 -10.20380 -10.20280 -10.20027 -10.19883 Alpha occ. eigenvalues -- -10.19861 -10.19748 -10.19746 -10.19635 -10.19529 Alpha occ. eigenvalues -- -10.19286 -1.04167 -1.01437 -0.86386 -0.85941 Alpha occ. eigenvalues -- -0.78072 -0.75996 -0.75385 -0.75018 -0.69895 Alpha occ. eigenvalues -- -0.63218 -0.61330 -0.61196 -0.59626 -0.55326 Alpha occ. eigenvalues -- -0.53313 -0.51058 -0.50305 -0.47355 -0.47162 Alpha occ. eigenvalues -- -0.45641 -0.44623 -0.43448 -0.43132 -0.42792 Alpha occ. eigenvalues -- -0.42477 -0.41935 -0.39166 -0.37581 -0.36514 Alpha occ. eigenvalues -- -0.36222 -0.35376 -0.35069 -0.34771 -0.33411 Alpha occ. eigenvalues -- -0.28067 -0.26128 -0.25777 -0.25709 -0.25328 Alpha occ. eigenvalues -- -0.23822 Alpha virt. eigenvalues -- -0.05802 -0.01386 -0.00639 -0.00634 0.04146 Alpha virt. eigenvalues -- 0.07851 0.08625 0.09557 0.11738 0.14128 Alpha virt. eigenvalues -- 0.14451 0.14883 0.15996 0.16333 0.16555 Alpha virt. eigenvalues -- 0.17158 0.18599 0.18863 0.19876 0.22984 Alpha virt. eigenvalues -- 0.24321 0.25323 0.27156 0.29347 0.29803 Alpha virt. eigenvalues -- 0.30281 0.31326 0.32581 0.33337 0.34725 Alpha virt. eigenvalues -- 0.37474 0.40189 0.45920 0.48686 0.50254 Alpha virt. eigenvalues -- 0.52289 0.52772 0.53100 0.53691 0.54241 Alpha virt. eigenvalues -- 0.54853 0.55747 0.56222 0.57166 0.58186 Alpha virt. eigenvalues -- 0.58477 0.58952 0.59529 0.59891 0.60438 Alpha virt. eigenvalues -- 0.60835 0.61091 0.61212 0.62865 0.63067 Alpha virt. eigenvalues -- 0.63694 0.64487 0.66750 0.67063 0.68662 Alpha virt. eigenvalues -- 0.69904 0.72664 0.74654 0.76980 0.78278 Alpha virt. eigenvalues -- 0.80267 0.81491 0.82071 0.82821 0.83084 Alpha virt. eigenvalues -- 0.83697 0.84036 0.84361 0.85793 0.87153 Alpha virt. eigenvalues -- 0.88391 0.88852 0.91128 0.91691 0.92752 Alpha virt. eigenvalues -- 0.93872 0.94465 0.95355 0.98163 0.98983 Alpha virt. eigenvalues -- 1.00847 1.02412 1.03147 1.04420 1.06870 Alpha virt. eigenvalues -- 1.08707 1.09603 1.11532 1.13797 1.14578 Alpha virt. eigenvalues -- 1.15960 1.17660 1.18315 1.20528 1.24174 Alpha virt. eigenvalues -- 1.24963 1.27435 1.30087 1.31969 1.34986 Alpha virt. eigenvalues -- 1.37802 1.38883 1.42207 1.42384 1.43066 Alpha virt. eigenvalues -- 1.43954 1.45079 1.46584 1.47576 1.47889 Alpha virt. eigenvalues -- 1.48562 1.49625 1.50221 1.50906 1.53992 Alpha virt. eigenvalues -- 1.60858 1.62795 1.69708 1.72001 1.75770 Alpha virt. eigenvalues -- 1.77100 1.78108 1.78611 1.80525 1.81625 Alpha virt. eigenvalues -- 1.84544 1.88021 1.88284 1.89421 1.90178 Alpha virt. eigenvalues -- 1.91352 1.94504 1.95241 1.97092 1.98876 Alpha virt. eigenvalues -- 1.99338 2.02991 2.04365 2.05505 2.07015 Alpha virt. eigenvalues -- 2.07100 2.12405 2.13284 2.13342 2.14125 Alpha virt. eigenvalues -- 2.14671 2.16011 2.16496 2.19103 2.22634 Alpha virt. eigenvalues -- 2.25334 2.27222 2.28173 2.30070 2.30584 Alpha virt. eigenvalues -- 2.31478 2.33601 2.38421 2.40520 2.42590 Alpha virt. eigenvalues -- 2.45452 2.50925 2.56160 2.56502 2.58764 Alpha virt. eigenvalues -- 2.59285 2.60831 2.62095 2.64833 2.66194 Alpha virt. eigenvalues -- 2.68174 2.71753 2.73853 2.73995 2.74783 Alpha virt. eigenvalues -- 2.75289 2.76473 2.79168 2.85928 2.90992 Alpha virt. eigenvalues -- 2.93811 2.99147 3.01241 3.06802 3.17032 Alpha virt. eigenvalues -- 3.40261 3.41704 3.82359 4.04582 4.07948 Alpha virt. eigenvalues -- 4.08829 4.10970 4.11731 4.14738 4.17376 Alpha virt. eigenvalues -- 4.31033 4.32760 4.35670 4.37501 4.43106 Alpha virt. eigenvalues -- 4.57922 4.70178 4.72732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181877 0.241615 -0.105498 -0.009323 -0.000254 -0.000013 2 C 0.241615 4.738111 0.284300 -0.039157 0.004777 0.000358 3 C -0.105498 0.284300 4.957427 0.505623 -0.008763 -0.035411 4 C -0.009323 -0.039157 0.505623 5.030115 0.519268 -0.036269 5 C -0.000254 0.004777 -0.008763 0.519268 4.867051 0.547783 6 C -0.000013 0.000358 -0.035411 -0.036269 0.547783 4.854145 7 C -0.000098 0.006265 -0.020381 -0.040298 -0.026584 0.535090 8 C 0.010761 -0.028708 0.482412 -0.080352 -0.042142 -0.030904 9 H 0.000760 -0.010784 -0.043307 0.006094 0.000223 0.004359 10 H 0.000001 -0.000150 0.003409 0.000775 0.004531 -0.043342 11 H 0.000000 0.000007 0.000598 0.004904 -0.042385 0.359828 12 H 0.000013 -0.000142 0.003335 -0.038591 0.358863 -0.042520 13 H 0.005775 -0.012789 -0.039396 0.345310 -0.044380 0.004795 14 O -0.084291 0.538058 -0.081775 0.003942 -0.000074 -0.000010 15 C 0.317488 -0.030840 0.006527 -0.001851 -0.000017 0.000002 16 C -0.042796 0.001316 0.000772 -0.003195 0.000009 0.000002 17 C 0.005298 -0.000203 -0.000030 -0.000069 0.000001 0.000000 18 C 0.000376 0.000017 0.000006 0.000012 0.000000 0.000000 19 C 0.004759 0.000175 -0.000040 -0.000005 0.000001 0.000000 20 C -0.051757 -0.007978 0.000298 -0.000210 0.000014 0.000001 21 H -0.010399 0.003583 0.000483 -0.000055 0.000002 0.000000 22 H -0.000153 -0.000005 -0.000001 0.000000 0.000000 0.000000 23 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000147 0.000001 0.000000 -0.000002 0.000000 0.000000 25 H -0.009634 0.000199 0.000045 -0.000801 -0.000008 0.000000 26 O 0.231076 -0.035703 0.001915 0.000096 0.000000 0.000000 27 H -0.024420 0.007682 -0.000188 0.000010 0.000000 0.000000 28 H 0.353472 -0.047444 0.001112 0.000611 0.000167 0.000002 7 8 9 10 11 12 1 C -0.000098 0.010761 0.000760 0.000001 0.000000 0.000013 2 C 0.006265 -0.028708 -0.010784 -0.000150 0.000007 -0.000142 3 C -0.020381 0.482412 -0.043307 0.003409 0.000598 0.003335 4 C -0.040298 -0.080352 0.006094 0.000775 0.004904 -0.038591 5 C -0.026584 -0.042142 0.000223 0.004531 -0.042385 0.358863 6 C 0.535090 -0.030904 0.004359 -0.043342 0.359828 -0.042520 7 C 4.905719 0.491824 -0.042865 0.361155 -0.042790 0.004496 8 C 0.491824 5.026188 0.354306 -0.039579 0.004453 0.000793 9 H -0.042865 0.354306 0.551509 -0.004651 -0.000152 0.000017 10 H 0.361155 -0.039579 -0.004651 0.584074 -0.005371 -0.000174 11 H -0.042790 0.004453 -0.000152 -0.005371 0.588623 -0.005402 12 H 0.004496 0.000793 0.000017 -0.000174 -0.005402 0.588712 13 H 0.000262 0.006035 -0.000145 0.000016 -0.000173 -0.005355 14 O 0.001030 -0.001406 0.018119 0.000002 0.000000 0.000000 15 C -0.000007 -0.000057 0.000001 0.000000 0.000000 -0.000002 16 C -0.000002 0.000018 0.000001 0.000000 0.000000 -0.000006 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000000 20 C 0.000001 -0.000160 -0.000016 0.000000 0.000000 0.000000 21 H -0.000001 -0.000015 0.000002 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000002 26 O 0.000000 -0.000034 -0.000002 0.000000 0.000000 0.000000 27 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 28 H -0.000008 -0.000323 -0.000024 0.000000 0.000000 -0.000004 13 14 15 16 17 18 1 C 0.005775 -0.084291 0.317488 -0.042796 0.005298 0.000376 2 C -0.012789 0.538058 -0.030840 0.001316 -0.000203 0.000017 3 C -0.039396 -0.081775 0.006527 0.000772 -0.000030 0.000006 4 C 0.345310 0.003942 -0.001851 -0.003195 -0.000069 0.000012 5 C -0.044380 -0.000074 -0.000017 0.000009 0.000001 0.000000 6 C 0.004795 -0.000010 0.000002 0.000002 0.000000 0.000000 7 C 0.000262 0.001030 -0.000007 -0.000002 0.000000 0.000000 8 C 0.006035 -0.001406 -0.000057 0.000018 0.000000 0.000000 9 H -0.000145 0.018119 0.000001 0.000001 0.000000 0.000000 10 H 0.000016 0.000002 0.000000 0.000000 0.000000 0.000000 11 H -0.000173 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005355 0.000000 -0.000002 -0.000006 0.000000 0.000000 13 H 0.592188 0.000019 0.000527 0.006443 -0.000006 -0.000014 14 O 0.000019 8.060605 -0.006731 -0.000079 0.000001 0.000000 15 C 0.000527 -0.006731 4.811105 0.535736 -0.018617 -0.036165 16 C 0.006443 -0.000079 0.535736 5.011022 0.517864 -0.035115 17 C -0.000006 0.000001 -0.018617 0.517864 4.864911 0.552014 18 C -0.000014 0.000000 -0.036165 -0.035115 0.552014 4.854753 19 C -0.000036 0.000070 -0.023536 -0.043647 -0.026785 0.543015 20 C -0.000079 0.001463 0.512998 -0.064155 -0.041549 -0.034588 21 H -0.000005 0.004762 -0.039987 0.005809 0.000355 0.004402 22 H 0.000000 0.000000 0.003664 0.000813 0.004610 -0.043109 23 H 0.000000 0.000000 0.000662 0.004768 -0.042950 0.359847 24 H 0.000004 0.000000 0.003948 -0.040183 0.357634 -0.042755 25 H 0.002091 -0.000001 -0.046454 0.351662 -0.043991 0.004663 26 O 0.000034 0.000272 -0.054568 -0.000115 -0.000060 -0.000003 27 H 0.000008 0.000257 0.001642 0.002202 -0.000100 -0.000020 28 H 0.001820 0.002917 -0.059389 -0.012239 0.000384 -0.000036 19 20 21 22 23 24 1 C 0.004759 -0.051757 -0.010399 -0.000153 0.000007 -0.000147 2 C 0.000175 -0.007978 0.003583 -0.000005 0.000000 0.000001 3 C -0.000040 0.000298 0.000483 -0.000001 0.000000 0.000000 4 C -0.000005 -0.000210 -0.000055 0.000000 0.000000 -0.000002 5 C 0.000001 0.000014 0.000002 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000001 -0.000001 0.000000 0.000000 0.000000 8 C -0.000005 -0.000160 -0.000015 0.000000 0.000000 0.000000 9 H 0.000000 -0.000016 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.000036 -0.000079 -0.000005 0.000000 0.000000 0.000004 14 O 0.000070 0.001463 0.004762 0.000000 0.000000 0.000000 15 C -0.023536 0.512998 -0.039987 0.003664 0.000662 0.003948 16 C -0.043647 -0.064155 0.005809 0.000813 0.004768 -0.040183 17 C -0.026785 -0.041549 0.000355 0.004610 -0.042950 0.357634 18 C 0.543015 -0.034588 0.004402 -0.043109 0.359847 -0.042755 19 C 4.869820 0.522719 -0.040692 0.359374 -0.042799 0.004671 20 C 0.522719 4.992348 0.353395 -0.039755 0.004621 0.000677 21 H -0.040692 0.353395 0.556895 -0.004893 -0.000163 0.000016 22 H 0.359374 -0.039755 -0.004893 0.588111 -0.005473 -0.000180 23 H -0.042799 0.004621 -0.000163 -0.005473 0.593531 -0.005583 24 H 0.004671 0.000677 0.000016 -0.000180 -0.005583 0.595090 25 H 0.000380 0.006167 -0.000159 0.000017 -0.000179 -0.005526 26 O 0.000272 0.003238 0.003182 0.000002 0.000000 0.000001 27 H -0.000082 -0.000475 0.000000 0.000001 0.000000 0.000001 28 H -0.000061 0.009624 0.000278 0.000003 0.000000 -0.000004 25 26 27 28 1 C -0.009634 0.231076 -0.024420 0.353472 2 C 0.000199 -0.035703 0.007682 -0.047444 3 C 0.000045 0.001915 -0.000188 0.001112 4 C -0.000801 0.000096 0.000010 0.000611 5 C -0.000008 0.000000 0.000000 0.000167 6 C 0.000000 0.000000 0.000000 0.000002 7 C 0.000000 0.000000 0.000000 -0.000008 8 C 0.000001 -0.000034 0.000002 -0.000323 9 H 0.000000 -0.000002 0.000000 -0.000024 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000002 0.000000 0.000000 -0.000004 13 H 0.002091 0.000034 0.000008 0.001820 14 O -0.000001 0.000272 0.000257 0.002917 15 C -0.046454 -0.054568 0.001642 -0.059389 16 C 0.351662 -0.000115 0.002202 -0.012239 17 C -0.043991 -0.000060 -0.000100 0.000384 18 C 0.004663 -0.000003 -0.000020 -0.000036 19 C 0.000380 0.000272 -0.000082 -0.000061 20 C 0.006167 0.003238 -0.000475 0.009624 21 H -0.000159 0.003182 0.000000 0.000278 22 H 0.000017 0.000002 0.000001 0.000003 23 H -0.000179 0.000000 0.000000 0.000000 24 H -0.005526 0.000001 0.000001 -0.000004 25 H 0.608369 0.000044 0.000112 0.007529 26 O 0.000044 8.260420 0.227827 -0.043669 27 H 0.000112 0.227827 0.399311 -0.005081 28 H 0.007529 -0.043669 -0.005081 0.666345 Mulliken charges: 1 1 C -0.014496 2 C 0.387441 3 C 0.086527 4 C -0.166583 5 C -0.138080 6 C -0.117895 7 C -0.132807 8 C -0.153107 9 H 0.166555 10 H 0.139305 11 H 0.137860 12 H 0.135971 13 H 0.137053 14 O -0.457152 15 C 0.123921 16 C -0.196906 17 C -0.128712 18 C -0.127300 19 C -0.127567 20 C -0.166841 21 H 0.163206 22 H 0.136973 23 H 0.133713 24 H 0.132340 25 H 0.125477 26 O -0.594225 27 H 0.391311 28 H 0.124019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109523 2 C 0.387441 3 C 0.086527 4 C -0.029531 5 C -0.002109 6 C 0.019965 7 C 0.006498 8 C 0.013448 14 O -0.457152 15 C 0.123921 16 C -0.071429 17 C 0.003627 18 C 0.006413 19 C 0.009406 20 C -0.003635 26 O -0.202915 Electronic spatial extent (au): = 3731.9685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4896 Y= -3.9387 Z= -1.4666 Tot= 4.2313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.4385 YY= -98.9520 ZZ= -84.7858 XY= -1.9320 XZ= 2.5986 YZ= -0.1906 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2869 YY= -11.2266 ZZ= 2.9397 XY= -1.9320 XZ= 2.5986 YZ= -0.1906 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.0428 YYY= -27.0261 ZZZ= -3.1057 XYY= -5.8446 XXY= -13.5420 XXZ= 15.4640 XZZ= -16.5613 YZZ= 8.7709 YYZ= -12.4712 XYZ= 8.5663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3136.8446 YYYY= -1256.7082 ZZZZ= -512.4248 XXXY= -33.1687 XXXZ= 65.4814 YYYX= -17.3026 YYYZ= 0.5535 ZZZX= 7.5466 ZZZY= -5.5785 XXYY= -652.6311 XXZZ= -592.6905 YYZZ= -271.4072 XXYZ= -17.6782 YYXZ= 4.5219 ZZXY= -4.3347 N-N= 1.007008753091D+03 E-N=-3.620811603971D+03 KE= 6.846351288657D+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 0.012468595 -0.002751237 -0.000460314 2 6 -0.025911789 0.001972835 -0.000306598 3 6 0.004131627 0.000775063 -0.001574022 4 6 -0.000220946 -0.000084331 0.001135861 5 6 0.000376971 -0.000063550 0.000401299 6 6 0.000325408 0.000036693 -0.000039969 7 6 0.000205288 -0.000004937 -0.000586872 8 6 -0.000277054 -0.000068509 -0.000501354 9 1 -0.000236938 0.000035748 -0.000510922 10 1 -0.000015858 -0.000002387 0.000070339 11 1 0.000081879 0.000001609 0.000019431 12 1 0.000203990 0.000003799 0.000037672 13 1 0.000079370 0.000099924 -0.000048241 14 8 0.011459749 -0.001228455 -0.000102927 15 6 0.000670229 0.001194397 0.000817155 16 6 0.000197702 -0.000390255 -0.001218252 17 6 0.000183744 -0.000090079 -0.000547746 18 6 0.000065877 -0.000056814 -0.000090949 19 6 0.000206116 0.000147483 -0.000348260 20 6 -0.001631881 -0.001064114 0.000964125 21 1 0.000252512 0.000867188 -0.000114842 22 1 0.000015057 0.000086167 0.000042646 23 1 0.000112038 0.000032434 -0.000000318 24 1 0.000094048 -0.000050838 0.000082437 25 1 0.000557989 0.000089332 0.000214409 26 8 -0.004717040 0.000711240 -0.006788901 27 1 -0.003479794 -0.000233942 0.007954054 28 1 0.004803109 0.000035535 0.001501060 ------------------------------------------------------------------- Cartesian Forces: Max 0.025911789 RMS 0.003739820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010258871 RMS 0.002014274 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00403 0.00526 0.00933 0.01413 Eigenvalues --- 0.01571 0.01695 0.02043 0.02097 0.02098 Eigenvalues --- 0.02114 0.02123 0.02125 0.02126 0.02134 Eigenvalues --- 0.02138 0.02140 0.02144 0.02147 0.02148 Eigenvalues --- 0.02155 0.02156 0.02171 0.05814 0.06204 Eigenvalues --- 0.08099 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18244 0.20141 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23470 0.23474 Eigenvalues --- 0.24977 0.24995 0.25000 0.25000 0.27930 Eigenvalues --- 0.29659 0.33741 0.33779 0.35007 0.35167 Eigenvalues --- 0.35180 0.35184 0.35190 0.35197 0.35229 Eigenvalues --- 0.35245 0.35413 0.35516 0.41444 0.41895 Eigenvalues --- 0.41946 0.41955 0.44138 0.45274 0.45532 Eigenvalues --- 0.45741 0.45996 0.46286 0.46293 0.46564 Eigenvalues --- 0.46987 0.51552 0.92137 RFO step: Lambda=-2.86969166D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12167400 RMS(Int)= 0.00295229 Iteration 2 RMS(Cart)= 0.00589551 RMS(Int)= 0.00009847 Iteration 3 RMS(Cart)= 0.00001012 RMS(Int)= 0.00009840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92292 -0.00202 0.00000 -0.00716 -0.00716 2.91576 R2 2.88648 -0.00041 0.00000 -0.00135 -0.00135 2.88513 R3 2.66289 0.00729 0.00000 0.01640 0.01640 2.67930 R4 2.07705 0.00259 0.00000 0.00759 0.00759 2.08464 R5 2.81069 0.00313 0.00000 0.00919 0.00919 2.81988 R6 2.31964 -0.01026 0.00000 -0.01110 -0.01110 2.30854 R7 2.65268 0.00012 0.00000 0.00024 0.00024 2.65292 R8 2.65609 -0.00111 0.00000 -0.00254 -0.00254 2.65356 R9 2.63378 0.00063 0.00000 0.00139 0.00139 2.63517 R10 2.04845 0.00006 0.00000 0.00016 0.00016 2.04862 R11 2.63848 -0.00046 0.00000 -0.00091 -0.00091 2.63757 R12 2.05279 0.00017 0.00000 0.00048 0.00048 2.05327 R13 2.64226 0.00003 0.00000 0.00008 0.00008 2.64234 R14 2.05368 0.00008 0.00000 0.00023 0.00023 2.05391 R15 2.62795 0.00029 0.00000 0.00057 0.00057 2.62851 R16 2.05304 0.00007 0.00000 0.00020 0.00020 2.05324 R17 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R18 2.64148 0.00145 0.00000 0.00324 0.00324 2.64473 R19 2.64804 0.00047 0.00000 0.00112 0.00112 2.64916 R20 2.63938 0.00018 0.00000 0.00040 0.00040 2.63979 R21 2.05663 0.00027 0.00000 0.00077 0.00077 2.05740 R22 2.63587 0.00012 0.00000 0.00017 0.00017 2.63604 R23 2.05384 0.00002 0.00000 0.00005 0.00005 2.05389 R24 2.64123 0.00050 0.00000 0.00099 0.00098 2.64221 R25 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R26 2.63317 0.00026 0.00000 0.00053 0.00053 2.63370 R27 2.05378 -0.00007 0.00000 -0.00018 -0.00018 2.05359 R28 2.05404 -0.00021 0.00000 -0.00060 -0.00060 2.05345 R29 1.85031 -0.00816 0.00000 -0.01575 -0.01575 1.83456 A1 1.92987 0.00319 0.00000 0.00436 0.00422 1.93409 A2 1.89423 -0.00624 0.00000 -0.04128 -0.04124 1.85299 A3 1.90024 -0.00043 0.00000 -0.00716 -0.00690 1.89334 A4 1.94348 0.00140 0.00000 0.00317 0.00284 1.94632 A5 1.89714 -0.00163 0.00000 -0.00079 -0.00101 1.89613 A6 1.89820 0.00373 0.00000 0.04233 0.04220 1.94040 A7 2.12777 -0.00853 0.00000 -0.03382 -0.03401 2.09376 A8 2.04003 0.01017 0.00000 0.04016 0.03996 2.07999 A9 2.11537 -0.00164 0.00000 -0.00655 -0.00672 2.10864 A10 2.14546 0.00220 0.00000 0.00883 0.00883 2.15429 A11 2.05729 -0.00174 0.00000 -0.00677 -0.00677 2.05052 A12 2.08027 -0.00046 0.00000 -0.00203 -0.00203 2.07824 A13 2.09877 0.00047 0.00000 0.00211 0.00211 2.10088 A14 2.10180 -0.00016 0.00000 -0.00057 -0.00057 2.10123 A15 2.08254 -0.00031 0.00000 -0.00153 -0.00153 2.08101 A16 2.09622 -0.00019 0.00000 -0.00064 -0.00064 2.09558 A17 2.09022 0.00022 0.00000 0.00106 0.00106 2.09128 A18 2.09675 -0.00003 0.00000 -0.00042 -0.00042 2.09632 A19 2.09515 -0.00041 0.00000 -0.00169 -0.00169 2.09347 A20 2.09332 0.00017 0.00000 0.00061 0.00061 2.09393 A21 2.09471 0.00024 0.00000 0.00108 0.00108 2.09579 A22 2.09349 0.00039 0.00000 0.00166 0.00166 2.09514 A23 2.09620 -0.00019 0.00000 -0.00081 -0.00081 2.09539 A24 2.09350 -0.00020 0.00000 -0.00085 -0.00085 2.09265 A25 2.10247 0.00020 0.00000 0.00058 0.00058 2.10305 A26 2.06631 -0.00067 0.00000 -0.00381 -0.00381 2.06250 A27 2.11441 0.00047 0.00000 0.00323 0.00323 2.11764 A28 2.11163 0.00133 0.00000 0.00489 0.00485 2.11648 A29 2.09374 -0.00153 0.00000 -0.00641 -0.00645 2.08728 A30 2.07705 0.00019 0.00000 0.00097 0.00095 2.07800 A31 2.10576 -0.00008 0.00000 -0.00006 -0.00006 2.10570 A32 2.08700 0.00020 0.00000 0.00107 0.00105 2.08805 A33 2.09031 -0.00011 0.00000 -0.00087 -0.00089 2.08941 A34 2.09404 -0.00020 0.00000 -0.00098 -0.00098 2.09305 A35 2.09145 0.00013 0.00000 0.00072 0.00072 2.09216 A36 2.09767 0.00006 0.00000 0.00030 0.00029 2.09796 A37 2.08958 0.00027 0.00000 0.00085 0.00084 2.09042 A38 2.09711 -0.00023 0.00000 -0.00102 -0.00102 2.09609 A39 2.09648 -0.00004 0.00000 0.00018 0.00018 2.09666 A40 2.09730 0.00032 0.00000 0.00125 0.00125 2.09854 A41 2.09532 -0.00010 0.00000 -0.00022 -0.00022 2.09510 A42 2.09056 -0.00023 0.00000 -0.00102 -0.00102 2.08954 A43 2.10258 -0.00050 0.00000 -0.00205 -0.00204 2.10053 A44 2.08567 -0.00066 0.00000 -0.00455 -0.00455 2.08112 A45 2.09492 0.00116 0.00000 0.00659 0.00658 2.10150 A46 1.82772 0.00516 0.00000 0.03170 0.03170 1.85942 D1 1.24762 0.00055 0.00000 0.12474 0.12445 1.37207 D2 -1.88698 0.00085 0.00000 0.15989 0.15996 -1.72702 D3 -2.89907 0.00022 0.00000 0.10431 0.10414 -2.79494 D4 0.24952 0.00052 0.00000 0.13946 0.13965 0.38917 D5 -0.83552 0.00089 0.00000 0.12754 0.12746 -0.70806 D6 2.31307 0.00120 0.00000 0.16269 0.16297 2.47604 D7 -2.20392 -0.00170 0.00000 0.00009 0.00003 -2.20388 D8 0.98001 -0.00145 0.00000 0.01547 0.01541 0.99542 D9 1.97184 0.00309 0.00000 0.04723 0.04726 2.01911 D10 -1.12741 0.00335 0.00000 0.06262 0.06264 -1.06477 D11 -0.11891 -0.00133 0.00000 -0.00656 -0.00652 -0.12543 D12 3.06502 -0.00107 0.00000 0.00883 0.00885 3.07387 D13 3.14159 -0.00025 0.00000 0.03823 0.03784 -3.10375 D14 -1.01338 0.00045 0.00000 0.01806 0.01794 -0.99545 D15 1.07674 0.00170 0.00000 0.04631 0.04683 1.12357 D16 0.04141 0.00019 0.00000 0.02302 0.02275 0.06416 D17 -3.11992 0.00023 0.00000 0.02529 0.02501 -3.09490 D18 -3.10748 -0.00008 0.00000 -0.01345 -0.01317 -3.12065 D19 0.01438 -0.00004 0.00000 -0.01119 -0.01091 0.00347 D20 3.12329 0.00004 0.00000 0.00264 0.00265 3.12594 D21 -0.03116 0.00007 0.00000 0.00367 0.00367 -0.02748 D22 0.00168 0.00001 0.00000 0.00040 0.00040 0.00208 D23 3.13042 0.00004 0.00000 0.00142 0.00142 3.13184 D24 -3.12461 -0.00007 0.00000 -0.00242 -0.00241 -3.12703 D25 0.01493 -0.00007 0.00000 -0.00242 -0.00241 0.01252 D26 -0.00199 0.00000 0.00000 -0.00012 -0.00012 -0.00211 D27 3.13755 0.00000 0.00000 -0.00012 -0.00012 3.13743 D28 -0.00085 -0.00002 0.00000 -0.00050 -0.00050 -0.00134 D29 3.13933 0.00000 0.00000 0.00018 0.00018 3.13950 D30 -3.12973 -0.00004 0.00000 -0.00152 -0.00151 -3.13124 D31 0.01045 -0.00002 0.00000 -0.00084 -0.00084 0.00961 D32 0.00030 0.00001 0.00000 0.00031 0.00031 0.00061 D33 -3.14123 0.00001 0.00000 0.00031 0.00030 -3.14092 D34 -3.13987 -0.00001 0.00000 -0.00037 -0.00037 -3.14024 D35 0.00179 -0.00001 0.00000 -0.00037 -0.00037 0.00142 D36 -0.00061 0.00000 0.00000 -0.00003 -0.00003 -0.00064 D37 -3.14127 0.00000 0.00000 -0.00008 -0.00008 -3.14135 D38 3.14092 0.00000 0.00000 -0.00003 -0.00003 3.14090 D39 0.00026 0.00000 0.00000 -0.00008 -0.00008 0.00018 D40 0.00146 0.00000 0.00000 -0.00006 -0.00006 0.00140 D41 -3.13802 -0.00001 0.00000 -0.00006 -0.00005 -3.13807 D42 -3.14106 0.00000 0.00000 -0.00001 -0.00001 -3.14107 D43 0.00264 0.00000 0.00000 -0.00001 0.00000 0.00264 D44 -3.11112 0.00025 0.00000 0.01173 0.01177 -3.09935 D45 0.01415 0.00047 0.00000 0.02131 0.02135 0.03550 D46 -0.01147 -0.00004 0.00000 -0.00369 -0.00370 -0.01517 D47 3.11380 0.00017 0.00000 0.00589 0.00588 3.11968 D48 3.11197 -0.00021 0.00000 -0.01229 -0.01225 3.09972 D49 -0.02324 -0.00015 0.00000 -0.00984 -0.00981 -0.03305 D50 0.01188 0.00001 0.00000 0.00269 0.00269 0.01457 D51 -3.12333 0.00007 0.00000 0.00514 0.00512 -3.11821 D52 0.00301 0.00003 0.00000 0.00208 0.00209 0.00510 D53 3.13557 0.00014 0.00000 0.00633 0.00633 -3.14128 D54 -3.12223 -0.00019 0.00000 -0.00754 -0.00752 -3.12975 D55 0.01033 -0.00008 0.00000 -0.00329 -0.00328 0.00705 D56 0.00517 0.00000 0.00000 0.00056 0.00056 0.00573 D57 3.14079 0.00005 0.00000 0.00206 0.00205 -3.14035 D58 -3.12735 -0.00011 0.00000 -0.00370 -0.00370 -3.13105 D59 0.00826 -0.00006 0.00000 -0.00221 -0.00221 0.00605 D60 -0.00475 -0.00003 0.00000 -0.00155 -0.00156 -0.00631 D61 3.13600 0.00001 0.00000 -0.00047 -0.00047 3.13553 D62 -3.14037 -0.00008 0.00000 -0.00304 -0.00304 3.13977 D63 0.00039 -0.00004 0.00000 -0.00196 -0.00196 -0.00157 D64 -0.00385 0.00002 0.00000 -0.00009 -0.00009 -0.00394 D65 3.13133 -0.00004 0.00000 -0.00260 -0.00259 3.12873 D66 3.13857 -0.00002 0.00000 -0.00117 -0.00117 3.13741 D67 -0.00943 -0.00008 0.00000 -0.00368 -0.00367 -0.01311 Item Value Threshold Converged? Maximum Force 0.010259 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.556709 0.001800 NO RMS Displacement 0.122696 0.001200 NO Predicted change in Energy=-1.631492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076314 -0.036301 0.016994 2 6 0 0.026187 -0.069645 1.558770 3 6 0 1.290755 0.005712 2.347370 4 6 0 2.555899 0.182885 1.765252 5 6 0 3.695175 0.263104 2.565358 6 6 0 3.582947 0.168973 3.953393 7 6 0 2.326732 -0.006671 4.541794 8 6 0 1.189536 -0.086809 3.744859 9 1 0 0.204406 -0.219666 4.179363 10 1 0 2.237269 -0.079940 5.622150 11 1 0 4.471870 0.232322 4.575577 12 1 0 4.670156 0.398342 2.105248 13 1 0 2.659760 0.247931 0.688121 14 8 0 -1.052322 -0.203116 2.116777 15 6 0 0.474745 -1.399818 -0.542489 16 6 0 1.547632 -1.535085 -1.430914 17 6 0 1.869657 -2.781144 -1.974061 18 6 0 1.114139 -3.903920 -1.635826 19 6 0 0.032722 -3.774667 -0.759019 20 6 0 -0.286933 -2.530936 -0.217408 21 1 0 -1.134023 -2.425123 0.454917 22 1 0 -0.562271 -4.645450 -0.496970 23 1 0 1.362866 -4.874842 -2.055786 24 1 0 2.705703 -2.871819 -2.662607 25 1 0 2.132706 -0.659047 -1.705835 26 8 0 -1.220694 0.343010 -0.412090 27 1 0 -1.204916 0.331858 -1.382708 28 1 0 0.831383 0.706063 -0.292347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542951 0.000000 3 C 2.628171 1.492214 0.000000 4 C 3.041840 2.550657 1.403866 0.000000 5 C 4.436210 3.819086 2.427963 1.394473 0.000000 6 C 5.275779 4.294380 2.803589 2.417226 1.395742 7 C 5.053620 3.767613 2.426706 2.792425 2.419032 8 C 3.890860 2.476421 1.404202 2.420439 2.791395 9 H 4.168375 2.630927 2.141763 3.394038 3.876022 10 H 6.007446 4.626019 3.409899 3.878951 3.403989 11 H 6.338277 5.381116 3.890470 3.401664 2.155269 12 H 5.064889 4.699372 3.410737 2.152232 1.086545 13 H 2.684286 2.791880 2.164706 1.084081 2.143907 14 O 2.389715 1.221625 2.363640 3.645796 4.791379 15 C 1.526744 2.527025 3.315520 3.487380 4.774431 16 C 2.550993 3.660672 4.088456 3.766099 4.880125 17 C 3.835954 4.819907 5.174597 4.820670 5.762490 18 C 4.332132 5.107911 5.584108 5.508900 6.455678 19 C 3.818308 4.370283 5.052085 5.329220 6.385032 20 C 2.531818 3.051362 3.937229 4.401984 5.604251 21 H 2.713516 2.848308 3.920445 4.704701 5.916222 22 H 4.681475 5.050777 5.758237 6.176848 7.183147 23 H 5.418774 6.159679 6.573643 6.450136 7.293361 24 H 4.704691 5.731668 5.948289 5.381412 6.175631 25 H 2.754033 3.929690 4.192762 3.596719 4.640557 26 O 1.417823 2.368393 3.746434 4.362238 5.747813 27 H 1.932940 3.213893 4.499802 4.906686 6.293079 28 H 1.103142 2.162567 2.769407 2.735212 4.069889 6 7 8 9 10 6 C 0.000000 7 C 1.398265 0.000000 8 C 2.416057 1.390950 0.000000 9 H 3.408320 2.163560 1.084862 0.000000 10 H 2.158138 1.086527 2.149887 2.496737 0.000000 11 H 1.086881 2.158675 3.400832 4.309586 2.487220 12 H 2.156449 3.404766 3.877939 4.962541 4.303056 13 H 3.394188 3.876407 3.408410 4.293738 4.962927 14 O 4.999734 4.163809 2.773104 2.415347 4.808766 15 C 5.686385 5.587544 4.540514 4.874600 6.546094 16 C 6.003089 6.214201 5.386498 5.916907 7.234554 17 C 6.839098 7.096688 6.358306 6.870142 8.070568 18 C 7.343217 7.404183 6.597560 6.943901 8.280246 19 C 7.096705 6.896296 5.934933 6.087291 7.696126 20 C 6.297703 5.987751 4.883982 4.991491 6.817582 21 H 6.420162 5.876079 4.657291 4.530666 6.600439 22 H 7.756754 7.433287 6.468628 6.484092 8.131725 23 H 8.153469 8.255676 7.523482 7.867005 9.094304 24 H 7.333991 7.762480 7.149173 7.752610 8.755069 25 H 5.900481 6.284594 5.561213 6.208619 7.351576 26 O 6.493282 6.103072 4.824332 4.840347 6.967673 27 H 7.171062 6.905567 5.674559 5.764286 7.815769 28 H 5.087817 5.110086 4.129885 4.609367 6.129893 11 12 13 14 15 11 H 0.000000 12 H 2.483829 0.000000 13 H 4.289092 2.464257 0.000000 14 O 6.062344 5.754011 4.003006 0.000000 15 C 6.695931 5.276870 3.000628 3.291766 0.000000 16 C 6.910343 5.098307 2.984340 4.595651 1.399529 17 C 7.664871 5.881555 4.109351 5.649703 2.429658 18 C 8.183177 6.719401 5.002753 5.698379 2.806196 19 C 8.013733 6.864679 5.017652 4.712058 2.425319 20 C 7.297569 6.208714 4.150311 3.384226 1.401877 21 H 7.447678 6.662135 4.646762 2.775926 2.152720 22 H 8.652513 7.719435 5.977550 5.177466 3.407580 23 H 8.928830 7.487245 5.954306 6.713302 3.892893 24 H 8.071329 6.106183 4.578464 6.639822 3.411578 25 H 6.761832 4.699051 2.613699 4.996463 2.156606 26 O 7.569305 6.406416 4.034530 2.592638 2.434948 27 H 8.230247 6.832768 4.385327 3.543427 2.554590 28 H 6.097070 4.536445 2.124656 3.190427 2.150464 16 17 18 19 20 16 C 0.000000 17 C 1.396916 0.000000 18 C 2.416875 1.394932 0.000000 19 C 2.786059 2.416143 1.398199 0.000000 20 C 2.414528 2.792725 2.420743 1.393695 0.000000 21 H 3.397029 3.879276 3.407680 2.157823 1.086637 22 H 3.872765 3.401721 2.158057 1.086715 2.150612 23 H 3.402731 2.155710 1.086702 2.158998 3.405196 24 H 2.155239 1.086872 2.156986 3.403471 3.879571 25 H 1.088731 2.155095 3.401702 3.874723 3.402064 26 O 3.496980 4.663729 4.998539 4.318179 3.028098 27 H 3.326307 4.415142 4.835690 4.334084 3.224315 28 H 2.613827 4.008340 4.810075 4.575213 3.425552 21 22 23 24 25 21 H 0.000000 22 H 2.482507 0.000000 23 H 4.305718 2.487705 0.000000 24 H 4.966085 4.302953 2.486673 0.000000 25 H 4.296440 4.961417 4.299772 2.477922 0.000000 26 O 2.902030 5.032441 6.050000 5.551266 3.731379 27 H 3.314037 5.096187 5.844336 5.214847 3.496573 28 H 3.771677 5.533790 5.876962 4.683209 2.356887 26 27 28 26 O 0.000000 27 H 0.970810 0.000000 28 H 2.087383 2.339963 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642519 1.131026 -0.970224 2 6 0 0.590681 1.350420 -0.069234 3 6 0 1.676363 0.327463 -0.029824 4 6 0 1.685911 -0.821721 -0.836127 5 6 0 2.743425 -1.727511 -0.760211 6 6 0 3.801844 -1.494675 0.119351 7 6 0 3.801023 -0.352228 0.925552 8 6 0 2.746812 0.552090 0.850781 9 1 0 2.726395 1.446686 1.464138 10 1 0 4.624154 -0.169087 1.610720 11 1 0 4.625609 -2.201372 0.176817 12 1 0 2.740728 -2.615044 -1.386995 13 1 0 0.866110 -1.020840 -1.516941 14 8 0 0.641555 2.344598 0.638855 15 6 0 -1.621846 0.155860 -0.321441 16 6 0 -2.073175 -0.980795 -1.001881 17 6 0 -3.007686 -1.837594 -0.415402 18 6 0 -3.503820 -1.559153 0.858238 19 6 0 -3.067595 -0.418563 1.539210 20 6 0 -2.134694 0.434964 0.953058 21 1 0 -1.802715 1.328472 1.474798 22 1 0 -3.455483 -0.194434 2.529290 23 1 0 -4.230012 -2.224377 1.317631 24 1 0 -3.349308 -2.716984 -0.955086 25 1 0 -1.696515 -1.195375 -2.000589 26 8 0 -1.227745 2.408926 -1.156515 27 1 0 -2.024385 2.272288 -1.694257 28 1 0 -0.303392 0.704375 -1.929329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8631546 0.3556801 0.3026327 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1004.7799908588 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 0.024464 0.010115 -0.002787 Ang= 3.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.145125938 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0095 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 0.002050944 -0.000197021 0.000149947 2 6 -0.007737131 -0.003945630 0.001503636 3 6 0.002762187 0.001857045 -0.000403247 4 6 -0.000240654 -0.000366555 0.000865616 5 6 0.000105341 -0.000218258 -0.000151939 6 6 -0.000080540 0.000014003 0.000064574 7 6 -0.000070712 -0.000074170 0.000098889 8 6 0.000611184 0.000016522 0.000394916 9 1 0.000010079 0.000001333 -0.000038791 10 1 0.000032820 0.000000515 0.000076376 11 1 -0.000048815 0.000028232 0.000007024 12 1 -0.000018319 -0.000017481 -0.000030139 13 1 0.000677572 0.000169547 -0.000029017 14 8 0.003772417 0.000803763 -0.001560226 15 6 0.000130420 0.000852332 -0.000317022 16 6 0.000189767 0.000350750 0.000563734 17 6 -0.000024523 0.000177819 0.000106130 18 6 -0.000142425 0.000030186 0.000106309 19 6 0.000291110 0.000203493 -0.000140688 20 6 -0.000964123 -0.000786785 0.000235842 21 1 0.000417424 0.000342731 0.000041984 22 1 -0.000003903 -0.000035716 -0.000004471 23 1 -0.000032473 -0.000014596 -0.000026219 24 1 -0.000048702 0.000041742 0.000017818 25 1 0.000070699 -0.000131049 0.000100038 26 8 0.000641497 0.002042803 -0.001418449 27 1 -0.000441670 -0.000816658 0.000484226 28 1 -0.001909470 -0.000328896 -0.000696854 ------------------------------------------------------------------- Cartesian Forces: Max 0.007737131 RMS 0.001234483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004131936 RMS 0.000627011 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-03 DEPred=-1.63D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1055D+00 Trust test= 9.32D-01 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00397 0.00552 0.00937 0.01429 Eigenvalues --- 0.01509 0.01694 0.02042 0.02094 0.02098 Eigenvalues --- 0.02114 0.02123 0.02125 0.02125 0.02134 Eigenvalues --- 0.02138 0.02140 0.02144 0.02147 0.02148 Eigenvalues --- 0.02155 0.02157 0.02171 0.05937 0.06752 Eigenvalues --- 0.08124 0.15314 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16100 0.17763 0.21007 0.21912 Eigenvalues --- 0.22000 0.22000 0.22041 0.22098 0.23465 Eigenvalues --- 0.23779 0.24959 0.24990 0.25331 0.28068 Eigenvalues --- 0.29741 0.33392 0.34475 0.35014 0.35168 Eigenvalues --- 0.35180 0.35184 0.35190 0.35197 0.35229 Eigenvalues --- 0.35246 0.35413 0.35516 0.41491 0.41898 Eigenvalues --- 0.41940 0.41958 0.43885 0.45294 0.45539 Eigenvalues --- 0.45747 0.46052 0.46285 0.46301 0.46577 Eigenvalues --- 0.46989 0.51172 0.89594 RFO step: Lambda=-4.97727036D-04 EMin= 2.63202645D-03 Quartic linear search produced a step of 0.04406. Iteration 1 RMS(Cart)= 0.07976871 RMS(Int)= 0.00131871 Iteration 2 RMS(Cart)= 0.00280957 RMS(Int)= 0.00017982 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00017982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91576 0.00083 -0.00032 0.00229 0.00197 2.91773 R2 2.88513 -0.00119 -0.00006 -0.00432 -0.00438 2.88075 R3 2.67930 0.00043 0.00072 0.00285 0.00357 2.68287 R4 2.08464 -0.00133 0.00033 -0.00323 -0.00290 2.08174 R5 2.81988 0.00369 0.00040 0.01235 0.01276 2.83263 R6 2.30854 -0.00413 -0.00049 -0.00590 -0.00639 2.30215 R7 2.65292 0.00030 0.00001 0.00075 0.00076 2.65369 R8 2.65356 0.00061 -0.00011 0.00116 0.00105 2.65461 R9 2.63517 0.00006 0.00006 0.00029 0.00035 2.63552 R10 2.04862 0.00010 0.00001 0.00032 0.00033 2.04895 R11 2.63757 -0.00005 -0.00004 -0.00023 -0.00028 2.63729 R12 2.05327 -0.00001 0.00002 0.00004 0.00006 2.05333 R13 2.64234 -0.00029 0.00000 -0.00068 -0.00069 2.64165 R14 2.05391 -0.00003 0.00001 -0.00008 -0.00007 2.05384 R15 2.62851 -0.00010 0.00002 -0.00017 -0.00014 2.62837 R16 2.05324 0.00007 0.00001 0.00024 0.00024 2.05348 R17 2.05009 -0.00003 0.00000 -0.00007 -0.00007 2.05002 R18 2.64473 -0.00048 0.00014 -0.00074 -0.00060 2.64413 R19 2.64916 0.00038 0.00005 0.00101 0.00106 2.65022 R20 2.63979 -0.00022 0.00002 -0.00047 -0.00046 2.63933 R21 2.05740 -0.00009 0.00003 -0.00019 -0.00016 2.05724 R22 2.63604 0.00012 0.00001 0.00028 0.00029 2.63633 R23 2.05389 -0.00005 0.00000 -0.00015 -0.00015 2.05374 R24 2.64221 -0.00011 0.00004 -0.00011 -0.00007 2.64215 R25 2.05357 0.00002 0.00000 0.00005 0.00005 2.05362 R26 2.63370 -0.00015 0.00002 -0.00025 -0.00022 2.63348 R27 2.05359 0.00003 -0.00001 0.00007 0.00006 2.05366 R28 2.05345 -0.00027 -0.00003 -0.00085 -0.00087 2.05257 R29 1.83456 -0.00048 -0.00069 -0.00274 -0.00343 1.83113 A1 1.93409 -0.00147 0.00019 -0.00412 -0.00394 1.93015 A2 1.85299 0.00102 -0.00182 0.00250 0.00068 1.85368 A3 1.89334 0.00084 -0.00030 0.00775 0.00746 1.90081 A4 1.94632 0.00060 0.00013 0.00373 0.00384 1.95016 A5 1.89613 0.00028 -0.00004 0.00002 -0.00002 1.89610 A6 1.94040 -0.00128 0.00186 -0.00981 -0.00796 1.93244 A7 2.09376 -0.00107 -0.00150 -0.00709 -0.00980 2.08396 A8 2.07999 0.00095 0.00176 0.00954 0.01007 2.09006 A9 2.10864 0.00013 -0.00030 0.00100 -0.00050 2.10814 A10 2.15429 0.00174 0.00039 0.00822 0.00857 2.16286 A11 2.05052 -0.00087 -0.00030 -0.00434 -0.00467 2.04585 A12 2.07824 -0.00086 -0.00009 -0.00367 -0.00378 2.07447 A13 2.10088 0.00025 0.00009 0.00140 0.00150 2.10239 A14 2.10123 0.00058 -0.00003 0.00389 0.00386 2.10509 A15 2.08101 -0.00083 -0.00007 -0.00530 -0.00538 2.07564 A16 2.09558 0.00019 -0.00003 0.00070 0.00067 2.09625 A17 2.09128 -0.00013 0.00005 -0.00050 -0.00045 2.09083 A18 2.09632 -0.00006 -0.00002 -0.00020 -0.00022 2.09610 A19 2.09347 -0.00007 -0.00007 -0.00074 -0.00082 2.09265 A20 2.09393 0.00007 0.00003 0.00054 0.00057 2.09450 A21 2.09579 0.00000 0.00005 0.00019 0.00024 2.09604 A22 2.09514 -0.00012 0.00007 -0.00054 -0.00047 2.09467 A23 2.09539 0.00002 -0.00004 0.00002 -0.00002 2.09537 A24 2.09265 0.00010 -0.00004 0.00053 0.00049 2.09314 A25 2.10305 0.00061 0.00003 0.00285 0.00289 2.10594 A26 2.06250 -0.00034 -0.00017 -0.00204 -0.00221 2.06029 A27 2.11764 -0.00027 0.00014 -0.00082 -0.00068 2.11696 A28 2.11648 -0.00026 0.00021 -0.00038 -0.00017 2.11631 A29 2.08728 -0.00015 -0.00028 -0.00120 -0.00149 2.08579 A30 2.07800 0.00041 0.00004 0.00202 0.00205 2.08006 A31 2.10570 -0.00023 0.00000 -0.00116 -0.00116 2.10454 A32 2.08805 0.00017 0.00005 0.00108 0.00112 2.08917 A33 2.08941 0.00005 -0.00004 0.00009 0.00005 2.08946 A34 2.09305 0.00006 -0.00004 0.00010 0.00005 2.09311 A35 2.09216 -0.00006 0.00003 -0.00023 -0.00020 2.09197 A36 2.09796 0.00000 0.00001 0.00013 0.00015 2.09811 A37 2.09042 0.00010 0.00004 0.00060 0.00063 2.09105 A38 2.09609 -0.00003 -0.00004 -0.00022 -0.00027 2.09583 A39 2.09666 -0.00007 0.00001 -0.00037 -0.00036 2.09630 A40 2.09854 -0.00004 0.00005 0.00007 0.00013 2.09867 A41 2.09510 0.00000 -0.00001 -0.00012 -0.00012 2.09498 A42 2.08954 0.00004 -0.00005 0.00004 0.00000 2.08954 A43 2.10053 -0.00030 -0.00009 -0.00153 -0.00162 2.09891 A44 2.08112 -0.00028 -0.00020 -0.00262 -0.00282 2.07829 A45 2.10150 0.00058 0.00029 0.00417 0.00446 2.10596 A46 1.85942 0.00033 0.00140 0.00570 0.00710 1.86652 D1 1.37207 0.00018 0.00548 0.09015 0.09572 1.46779 D2 -1.72702 -0.00033 0.00705 -0.00193 0.00502 -1.72199 D3 -2.79494 0.00071 0.00459 0.09387 0.09855 -2.69638 D4 0.38917 0.00020 0.00615 0.00179 0.00786 0.39702 D5 -0.70806 0.00020 0.00562 0.08775 0.09347 -0.61459 D6 2.47604 -0.00032 0.00718 -0.00433 0.00277 2.47881 D7 -2.20388 0.00043 0.00000 0.05479 0.05479 -2.14910 D8 0.99542 0.00027 0.00068 0.04565 0.04632 1.04175 D9 2.01911 -0.00028 0.00208 0.05196 0.05404 2.07314 D10 -1.06477 -0.00044 0.00276 0.04281 0.04557 -1.01920 D11 -0.12543 0.00075 -0.00029 0.06185 0.06156 -0.06388 D12 3.07387 0.00059 0.00039 0.05270 0.05309 3.12697 D13 -3.10375 0.00111 0.00167 0.03988 0.04152 -3.06223 D14 -0.99545 0.00031 0.00079 0.03857 0.03936 -0.95609 D15 1.12357 0.00018 0.00206 0.03434 0.03643 1.16000 D16 0.06416 -0.00054 0.00100 -0.07008 -0.06893 -0.00477 D17 -3.09490 -0.00031 0.00110 -0.05568 -0.05440 3.13388 D18 -3.12065 0.00000 -0.00058 0.02375 0.02299 -3.09766 D19 0.00347 0.00023 -0.00048 0.03814 0.03752 0.04099 D20 3.12594 0.00023 0.00012 0.01348 0.01364 3.13959 D21 -0.02748 0.00019 0.00016 0.01191 0.01210 -0.01538 D22 0.00208 0.00000 0.00002 -0.00113 -0.00110 0.00098 D23 3.13184 -0.00004 0.00006 -0.00270 -0.00264 3.12919 D24 -3.12703 -0.00020 -0.00011 -0.01055 -0.01059 -3.13762 D25 0.01252 -0.00018 -0.00011 -0.00988 -0.00994 0.00258 D26 -0.00211 0.00005 -0.00001 0.00332 0.00330 0.00119 D27 3.13743 0.00007 -0.00001 0.00398 0.00396 3.14139 D28 -0.00134 -0.00005 -0.00002 -0.00204 -0.00206 -0.00340 D29 3.13950 -0.00002 0.00001 -0.00054 -0.00053 3.13897 D30 -3.13124 -0.00002 -0.00007 -0.00055 -0.00060 -3.13184 D31 0.00961 0.00001 -0.00004 0.00095 0.00092 0.01053 D32 0.00061 0.00006 0.00001 0.00304 0.00304 0.00365 D33 -3.14092 0.00004 0.00001 0.00192 0.00193 -3.13899 D34 -3.14024 0.00002 -0.00002 0.00153 0.00151 -3.13872 D35 0.00142 0.00001 -0.00002 0.00041 0.00040 0.00182 D36 -0.00064 -0.00001 0.00000 -0.00085 -0.00086 -0.00149 D37 -3.14135 -0.00003 0.00000 -0.00199 -0.00199 3.13985 D38 3.14090 0.00001 0.00000 0.00027 0.00026 3.14115 D39 0.00018 -0.00002 0.00000 -0.00088 -0.00088 -0.00069 D40 0.00140 -0.00004 0.00000 -0.00235 -0.00234 -0.00094 D41 -3.13807 -0.00006 0.00000 -0.00303 -0.00301 -3.14109 D42 -3.14107 -0.00002 0.00000 -0.00121 -0.00121 3.14091 D43 0.00264 -0.00004 0.00000 -0.00189 -0.00188 0.00076 D44 -3.09935 -0.00002 0.00052 -0.00150 -0.00098 -3.10034 D45 0.03550 0.00000 0.00094 -0.00007 0.00086 0.03637 D46 -0.01517 0.00013 -0.00016 0.00750 0.00734 -0.00783 D47 3.11968 0.00014 0.00026 0.00892 0.00919 3.12887 D48 3.09972 0.00002 -0.00054 0.00175 0.00121 3.10094 D49 -0.03305 -0.00004 -0.00043 -0.00079 -0.00122 -0.03427 D50 0.01457 -0.00012 0.00012 -0.00712 -0.00700 0.00757 D51 -3.11821 -0.00018 0.00023 -0.00966 -0.00943 -3.12764 D52 0.00510 -0.00004 0.00009 -0.00259 -0.00250 0.00260 D53 -3.14128 -0.00004 0.00028 -0.00189 -0.00161 3.14029 D54 -3.12975 -0.00006 -0.00033 -0.00402 -0.00435 -3.13410 D55 0.00705 -0.00006 -0.00014 -0.00332 -0.00346 0.00359 D56 0.00573 -0.00005 0.00002 -0.00279 -0.00277 0.00297 D57 -3.14035 -0.00001 0.00009 -0.00007 0.00002 -3.14032 D58 -3.13105 -0.00005 -0.00016 -0.00350 -0.00366 -3.13471 D59 0.00605 -0.00001 -0.00010 -0.00077 -0.00087 0.00519 D60 -0.00631 0.00006 -0.00007 0.00316 0.00309 -0.00322 D61 3.13553 0.00007 -0.00002 0.00395 0.00392 3.13945 D62 3.13977 0.00002 -0.00013 0.00044 0.00030 3.14007 D63 -0.00157 0.00003 -0.00009 0.00122 0.00113 -0.00044 D64 -0.00394 0.00003 0.00000 0.00185 0.00184 -0.00209 D65 3.12873 0.00009 -0.00011 0.00439 0.00428 3.13301 D66 3.13741 0.00002 -0.00005 0.00107 0.00102 3.13842 D67 -0.01311 0.00008 -0.00016 0.00361 0.00345 -0.00966 Item Value Threshold Converged? Maximum Force 0.004132 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.324951 0.001800 NO RMS Displacement 0.079693 0.001200 NO Predicted change in Energy=-2.684091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095262 -0.081589 0.044178 2 6 0 0.047766 -0.160106 1.585443 3 6 0 1.316183 -0.007589 2.369504 4 6 0 2.576946 0.201486 1.787490 5 6 0 3.711363 0.336159 2.587514 6 6 0 3.600204 0.267847 3.976996 7 6 0 2.349956 0.059703 4.566644 8 6 0 1.218688 -0.077235 3.769141 9 1 0 0.238405 -0.238928 4.204737 10 1 0 2.260726 0.004467 5.648221 11 1 0 4.484963 0.375431 4.598979 12 1 0 4.681970 0.495170 2.125687 13 1 0 2.686640 0.248518 0.709824 14 8 0 -1.022758 -0.294168 2.151238 15 6 0 0.465659 -1.435521 -0.550422 16 6 0 1.573718 -1.579974 -1.392523 17 6 0 1.871778 -2.816795 -1.968832 18 6 0 1.058817 -3.920141 -1.708095 19 6 0 -0.053917 -3.781707 -0.872920 20 6 0 -0.350764 -2.547502 -0.297878 21 1 0 -1.217958 -2.430419 0.345583 22 1 0 -0.690819 -4.638307 -0.668927 23 1 0 1.289060 -4.883952 -2.154227 24 1 0 2.734668 -2.915481 -2.622134 25 1 0 2.206371 -0.719609 -1.603887 26 8 0 -1.195336 0.339687 -0.371109 27 1 0 -1.199815 0.322584 -1.339942 28 1 0 0.859620 0.654171 -0.252400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543995 0.000000 3 C 2.627407 1.498964 0.000000 4 C 3.045986 2.562874 1.404270 0.000000 5 C 4.440637 3.830452 2.429521 1.394659 0.000000 6 C 5.279563 4.303776 2.806537 2.417725 1.395594 7 C 5.055325 3.773056 2.429123 2.792011 2.418019 8 C 3.890689 2.479206 1.404757 2.418572 2.789367 9 H 4.165993 2.627405 2.140842 3.392023 3.873960 10 H 6.008489 4.629302 3.412081 3.878667 3.403277 11 H 6.342283 5.390446 3.893383 3.402242 2.155456 12 H 5.069835 4.711379 3.411852 2.152151 1.086576 13 H 2.695792 2.810220 2.167551 1.084255 2.140901 14 O 2.394758 1.218245 2.366520 3.651830 4.795785 15 C 1.524426 2.522546 3.359814 3.550093 4.849751 16 C 2.548549 3.634947 4.085531 3.780549 4.907320 17 C 3.832698 4.797696 5.198220 4.870035 5.838277 18 C 4.328208 5.099753 5.656953 5.613523 6.603359 19 C 3.814996 4.378342 5.160858 5.464893 6.565726 20 C 2.529163 3.066819 4.042870 4.525172 5.756896 21 H 2.707839 2.879866 4.048238 4.838111 6.080987 22 H 4.678688 5.067739 5.890983 6.335288 7.397900 23 H 5.414871 6.151476 6.651601 6.561818 7.456622 24 H 4.701768 5.702213 5.948478 5.402328 6.218322 25 H 2.753174 3.891587 4.133672 3.533721 4.576843 26 O 1.419711 2.371327 3.733536 4.348421 5.729673 27 H 1.938135 3.216726 4.494357 4.905040 6.288462 28 H 1.101610 2.167907 2.742399 2.704678 4.037162 6 7 8 9 10 6 C 0.000000 7 C 1.397903 0.000000 8 C 2.415348 1.390874 0.000000 9 H 3.407401 2.163054 1.084824 0.000000 10 H 2.157907 1.086656 2.150223 2.496531 0.000000 11 H 1.086846 2.158468 3.400307 4.308842 2.487117 12 H 2.156209 3.403850 3.875940 4.960506 4.302494 13 H 3.392549 3.876090 3.408874 4.294866 4.962734 14 O 5.002103 4.163485 2.772860 2.410486 4.806177 15 C 5.764057 5.654258 4.590275 4.908668 6.612035 16 C 6.029331 6.229186 5.387676 5.908536 7.249449 17 C 6.917756 7.156490 6.391874 6.886673 8.132054 18 C 7.504543 7.541787 6.692803 7.013273 8.423926 19 C 7.298848 7.079823 6.073826 6.198334 7.887837 20 C 6.466134 6.144507 5.010593 5.094131 6.977715 21 H 6.609273 6.062018 4.816167 4.670835 6.793223 22 H 8.004239 7.663473 6.644249 6.631033 8.376953 23 H 8.335125 8.410430 7.628615 7.944592 9.258454 24 H 7.377754 7.789625 7.155574 7.746060 8.783479 25 H 5.836446 6.221206 5.500691 6.151753 7.288369 26 O 6.473669 6.085137 4.810718 4.829987 6.949034 27 H 7.163310 6.896211 5.666722 5.755626 7.804547 28 H 5.054487 5.079141 4.103252 4.587985 6.099388 11 12 13 14 15 11 H 0.000000 12 H 2.484013 0.000000 13 H 4.286677 2.459034 0.000000 14 O 6.064222 5.759135 4.016444 0.000000 15 C 6.778693 5.354102 3.058915 3.288927 0.000000 16 C 6.942410 5.132763 3.000307 4.577470 1.399213 17 C 7.755978 5.969203 4.151547 5.631782 2.428369 18 C 8.364784 6.878961 5.086635 5.689912 2.804529 19 C 8.235588 7.050670 5.124300 4.716685 2.424573 20 C 7.477098 6.360812 4.249589 3.395181 1.402436 21 H 7.647710 6.821802 4.749238 2.803937 2.151096 22 H 8.926205 7.939101 6.098299 5.189900 3.407246 23 H 9.136777 7.665798 6.041379 6.704301 3.891254 24 H 8.126384 6.161683 4.595121 6.616239 3.410377 25 H 6.698257 4.638319 2.553661 4.970840 2.156942 26 O 7.547771 6.387558 4.030691 2.606490 2.437709 27 H 8.221330 6.829038 4.394491 3.549658 2.547171 28 H 6.062729 4.504547 2.104384 3.196900 2.147286 16 17 18 19 20 16 C 0.000000 17 C 1.396674 0.000000 18 C 2.416835 1.395085 0.000000 19 C 2.786901 2.416689 1.398163 0.000000 20 C 2.416194 2.793619 2.420697 1.393576 0.000000 21 H 3.396723 3.879726 3.408896 2.160028 1.086174 22 H 3.873645 3.402142 2.157976 1.086748 2.150531 23 H 3.402572 2.155706 1.086727 2.158768 3.405005 24 H 2.154838 1.086794 2.157148 3.403866 3.880396 25 H 1.088647 2.154838 3.401639 3.875521 3.403791 26 O 3.520803 4.682232 5.001488 4.305873 3.009074 27 H 3.363774 4.436879 4.820547 4.286770 3.169255 28 H 2.607915 4.002276 4.804484 4.571281 3.423128 21 22 23 24 25 21 H 0.000000 22 H 2.486338 0.000000 23 H 4.307437 2.487243 0.000000 24 H 4.966476 4.303152 2.486684 0.000000 25 H 4.295734 4.962264 4.299545 2.477454 0.000000 26 O 2.861407 5.012351 6.052945 5.577470 3.770075 27 H 3.228057 5.031877 5.828000 5.254449 3.571825 28 H 3.766777 5.530614 5.871301 4.676950 2.351070 26 27 28 26 O 0.000000 27 H 0.968994 0.000000 28 H 2.082267 2.352439 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628035 1.056866 -0.989716 2 6 0 0.571441 1.304512 -0.049584 3 6 0 1.695440 0.313424 -0.013997 4 6 0 1.733809 -0.856221 -0.790162 5 6 0 2.818535 -1.728324 -0.701382 6 6 0 3.878829 -1.441386 0.159504 7 6 0 3.850539 -0.279906 0.936870 8 6 0 2.767794 0.588858 0.850604 9 1 0 2.724612 1.496054 1.443877 10 1 0 4.673999 -0.054822 1.609232 11 1 0 4.724459 -2.120926 0.225606 12 1 0 2.835949 -2.631572 -1.305110 13 1 0 0.916229 -1.102509 -1.458380 14 8 0 0.618056 2.324353 0.615151 15 6 0 -1.644614 0.132368 -0.329607 16 6 0 -2.038111 -1.065386 -0.936519 17 6 0 -3.006820 -1.877903 -0.343124 18 6 0 -3.592407 -1.494718 0.863740 19 6 0 -3.208968 -0.295914 1.472593 20 6 0 -2.242157 0.514343 0.880296 21 1 0 -1.944921 1.450852 1.343303 22 1 0 -3.664196 0.007094 2.411729 23 1 0 -4.345535 -2.125576 1.328274 24 1 0 -3.304573 -2.805226 -0.825345 25 1 0 -1.588440 -1.364228 -1.881845 26 8 0 -1.182389 2.333567 -1.269551 27 1 0 -1.979648 2.185164 -1.799932 28 1 0 -0.264923 0.578667 -1.913307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8863991 0.3458981 0.2964461 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1002.3435698179 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.53D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.019951 0.005841 -0.001469 Ang= 2.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.145083570 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0095 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 -0.000225384 -0.002420624 -0.001015750 2 6 -0.001135848 0.008899453 0.001150419 3 6 0.001523343 -0.002458023 -0.000140921 4 6 -0.000473909 -0.000695695 0.000214515 5 6 -0.000084483 0.000206614 0.000038881 6 6 0.000074592 -0.000050896 0.000013837 7 6 -0.000132953 0.000123617 0.000161667 8 6 0.000115585 -0.000053532 0.000050302 9 1 -0.000029092 -0.000022040 0.000111265 10 1 -0.000034647 0.000037115 -0.000017768 11 1 -0.000005959 -0.000027371 -0.000005226 12 1 -0.000066582 0.000011256 -0.000064808 13 1 0.000212124 -0.000018612 -0.000007524 14 8 0.000639954 -0.003706736 -0.000951022 15 6 0.000290794 0.000381023 -0.000786897 16 6 0.000090307 -0.000081177 0.000369373 17 6 0.000099251 -0.000059935 0.000206632 18 6 0.000005238 0.000009842 0.000106726 19 6 0.000084823 0.000073971 0.000074242 20 6 -0.000235384 -0.000260979 -0.000119138 21 1 0.000026714 0.000130265 0.000033881 22 1 0.000008578 -0.000048960 -0.000033327 23 1 -0.000061820 0.000013432 -0.000053110 24 1 -0.000022037 -0.000020573 -0.000023632 25 1 -0.000201687 -0.000065066 -0.000172159 26 8 0.000469394 0.001119833 0.001581106 27 1 0.000284354 -0.000910121 -0.001136231 28 1 -0.001215266 -0.000106082 0.000414669 ------------------------------------------------------------------- Cartesian Forces: Max 0.008899453 RMS 0.001206723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001745629 RMS 0.000472071 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 4.24D-05 DEPred=-2.68D-04 R=-1.58D-01 Trust test=-1.58D-01 RLast= 2.46D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00173 0.00354 0.00900 0.01191 0.01428 Eigenvalues --- 0.01672 0.01967 0.02067 0.02098 0.02110 Eigenvalues --- 0.02120 0.02124 0.02125 0.02133 0.02137 Eigenvalues --- 0.02139 0.02144 0.02147 0.02148 0.02155 Eigenvalues --- 0.02156 0.02171 0.02786 0.05895 0.06743 Eigenvalues --- 0.08146 0.14252 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16213 0.17309 0.20487 0.21110 Eigenvalues --- 0.22000 0.22001 0.22010 0.22060 0.23470 Eigenvalues --- 0.23758 0.24986 0.25096 0.25577 0.28105 Eigenvalues --- 0.29724 0.32864 0.34369 0.35017 0.35165 Eigenvalues --- 0.35180 0.35184 0.35190 0.35197 0.35229 Eigenvalues --- 0.35246 0.35414 0.35516 0.41490 0.41893 Eigenvalues --- 0.41946 0.41958 0.43919 0.45331 0.45539 Eigenvalues --- 0.45744 0.46068 0.46282 0.46301 0.46579 Eigenvalues --- 0.46992 0.51318 0.86934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.49715429D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46812 0.53188 Iteration 1 RMS(Cart)= 0.09464143 RMS(Int)= 0.00318625 Iteration 2 RMS(Cart)= 0.00516144 RMS(Int)= 0.00033055 Iteration 3 RMS(Cart)= 0.00001120 RMS(Int)= 0.00033051 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91773 0.00042 -0.00105 0.00270 0.00165 2.91938 R2 2.88075 0.00012 0.00233 -0.00911 -0.00678 2.87397 R3 2.68287 -0.00075 -0.00190 0.01112 0.00923 2.69209 R4 2.08174 -0.00103 0.00154 -0.00521 -0.00367 2.07807 R5 2.83263 0.00081 -0.00679 0.02977 0.02298 2.85562 R6 2.30215 -0.00060 0.00340 -0.01649 -0.01310 2.28905 R7 2.65369 -0.00047 -0.00041 0.00110 0.00070 2.65439 R8 2.65461 0.00026 -0.00056 0.00170 0.00115 2.65575 R9 2.63552 -0.00002 -0.00019 0.00108 0.00090 2.63642 R10 2.04895 0.00003 -0.00018 0.00076 0.00058 2.04953 R11 2.63729 0.00005 0.00015 -0.00077 -0.00063 2.63666 R12 2.05333 -0.00003 -0.00003 0.00021 0.00018 2.05351 R13 2.64165 0.00000 0.00036 -0.00137 -0.00101 2.64064 R14 2.05384 -0.00001 0.00004 -0.00009 -0.00005 2.05379 R15 2.62837 -0.00008 0.00008 -0.00021 -0.00013 2.62824 R16 2.05348 -0.00002 -0.00013 0.00053 0.00040 2.05388 R17 2.05002 0.00007 0.00004 -0.00004 -0.00001 2.05001 R18 2.64413 -0.00019 0.00032 -0.00050 -0.00018 2.64395 R19 2.65022 0.00018 -0.00056 0.00266 0.00210 2.65232 R20 2.63933 0.00003 0.00024 -0.00078 -0.00054 2.63879 R21 2.05724 -0.00013 0.00008 -0.00029 -0.00021 2.05704 R22 2.63633 -0.00002 -0.00015 0.00062 0.00047 2.63679 R23 2.05374 0.00000 0.00008 -0.00029 -0.00021 2.05353 R24 2.64215 -0.00011 0.00004 0.00002 0.00006 2.64220 R25 2.05362 0.00000 -0.00003 0.00010 0.00007 2.05369 R26 2.63348 -0.00009 0.00012 -0.00040 -0.00028 2.63320 R27 2.05366 0.00003 -0.00003 0.00011 0.00008 2.05373 R28 2.05257 0.00001 0.00046 -0.00193 -0.00147 2.05110 R29 1.83113 0.00115 0.00182 -0.01040 -0.00857 1.82256 A1 1.93015 -0.00048 0.00210 -0.00761 -0.00551 1.92464 A2 1.85368 0.00031 -0.00036 -0.00979 -0.01014 1.84353 A3 1.90081 0.00003 -0.00397 0.01325 0.00928 1.91009 A4 1.95016 0.00015 -0.00204 0.00910 0.00702 1.95718 A5 1.89610 0.00039 0.00001 0.00142 0.00143 1.89754 A6 1.93244 -0.00043 0.00423 -0.00640 -0.00216 1.93028 A7 2.08396 0.00110 0.00521 -0.02616 -0.02295 2.06101 A8 2.09006 -0.00123 -0.00536 0.03081 0.02338 2.11344 A9 2.10814 0.00025 0.00027 -0.00102 -0.00269 2.10545 A10 2.16286 0.00037 -0.00456 0.02065 0.01602 2.17888 A11 2.04585 -0.00034 0.00248 -0.01216 -0.00975 2.03611 A12 2.07447 -0.00004 0.00201 -0.00841 -0.00644 2.06802 A13 2.10239 -0.00002 -0.00080 0.00360 0.00281 2.10520 A14 2.10509 0.00022 -0.00205 0.00838 0.00632 2.11140 A15 2.07564 -0.00020 0.00286 -0.01198 -0.00913 2.06651 A16 2.09625 0.00013 -0.00036 0.00146 0.00110 2.09735 A17 2.09083 -0.00016 0.00024 -0.00102 -0.00078 2.09004 A18 2.09610 0.00002 0.00012 -0.00044 -0.00032 2.09579 A19 2.09265 -0.00007 0.00043 -0.00228 -0.00186 2.09079 A20 2.09450 0.00004 -0.00030 0.00142 0.00112 2.09562 A21 2.09604 0.00003 -0.00013 0.00087 0.00074 2.09678 A22 2.09467 -0.00013 0.00025 -0.00074 -0.00049 2.09418 A23 2.09537 0.00010 0.00001 -0.00004 -0.00003 2.09534 A24 2.09314 0.00004 -0.00026 0.00078 0.00052 2.09366 A25 2.10594 0.00013 -0.00154 0.00636 0.00484 2.11077 A26 2.06029 0.00003 0.00117 -0.00546 -0.00430 2.05599 A27 2.11696 -0.00015 0.00036 -0.00090 -0.00054 2.11642 A28 2.11631 0.00052 0.00009 0.00212 0.00219 2.11850 A29 2.08579 -0.00047 0.00080 -0.00575 -0.00498 2.08081 A30 2.08006 -0.00004 -0.00109 0.00441 0.00329 2.08335 A31 2.10454 -0.00002 0.00062 -0.00247 -0.00185 2.10269 A32 2.08917 0.00003 -0.00060 0.00268 0.00208 2.09125 A33 2.08946 -0.00001 -0.00003 -0.00019 -0.00022 2.08924 A34 2.09311 0.00004 -0.00003 -0.00010 -0.00013 2.09298 A35 2.09197 0.00001 0.00010 -0.00015 -0.00005 2.09192 A36 2.09811 -0.00005 -0.00008 0.00025 0.00018 2.09828 A37 2.09105 0.00001 -0.00034 0.00156 0.00121 2.09227 A38 2.09583 0.00001 0.00014 -0.00080 -0.00065 2.09517 A39 2.09630 -0.00003 0.00019 -0.00075 -0.00056 2.09574 A40 2.09867 -0.00004 -0.00007 0.00051 0.00044 2.09911 A41 2.09498 -0.00003 0.00007 -0.00043 -0.00037 2.09461 A42 2.08954 0.00008 0.00000 -0.00008 -0.00008 2.08946 A43 2.09891 0.00005 0.00086 -0.00380 -0.00294 2.09597 A44 2.07829 -0.00016 0.00150 -0.00752 -0.00602 2.07227 A45 2.10596 0.00011 -0.00237 0.01135 0.00898 2.11494 A46 1.86652 -0.00102 -0.00377 0.02041 0.01663 1.88315 D1 1.46779 -0.00144 -0.05091 0.09190 0.04053 1.50832 D2 -1.72199 0.00139 -0.00267 0.17748 0.17522 -1.54677 D3 -2.69638 -0.00134 -0.05242 0.09254 0.03971 -2.65667 D4 0.39702 0.00149 -0.00418 0.17811 0.17440 0.57142 D5 -0.61459 -0.00165 -0.04971 0.08650 0.03634 -0.57826 D6 2.47881 0.00118 -0.00147 0.17207 0.17102 2.64984 D7 -2.14910 0.00021 -0.02914 0.12565 0.09649 -2.05260 D8 1.04175 0.00005 -0.02464 0.10714 0.08251 1.12425 D9 2.07314 0.00003 -0.02874 0.13705 0.10832 2.18146 D10 -1.01920 -0.00013 -0.02424 0.11855 0.09433 -0.92487 D11 -0.06388 0.00020 -0.03274 0.13820 0.10544 0.04156 D12 3.12697 0.00004 -0.02824 0.11969 0.09145 -3.06477 D13 -3.06223 0.00054 -0.02209 0.10928 0.08722 -2.97501 D14 -0.95609 0.00024 -0.02093 0.09900 0.07806 -0.87803 D15 1.16000 0.00054 -0.01938 0.10259 0.08320 1.24320 D16 -0.00477 0.00107 0.03666 -0.01975 0.01614 0.01137 D17 3.13388 0.00108 0.02894 0.01107 0.03931 -3.11000 D18 -3.09766 -0.00175 -0.01223 -0.10712 -0.11865 3.06688 D19 0.04099 -0.00173 -0.01995 -0.07630 -0.09548 -0.05449 D20 3.13959 -0.00013 -0.00726 0.02583 0.01869 -3.12491 D21 -0.01538 -0.00005 -0.00644 0.02485 0.01851 0.00312 D22 0.00098 -0.00014 0.00059 -0.00547 -0.00486 -0.00389 D23 3.12919 -0.00006 0.00141 -0.00644 -0.00504 3.12415 D24 -3.13762 0.00012 0.00563 -0.01940 -0.01361 3.13196 D25 0.00258 0.00003 0.00529 -0.02018 -0.01476 -0.01218 D26 0.00119 0.00013 -0.00176 0.00985 0.00806 0.00925 D27 3.14139 0.00004 -0.00210 0.00908 0.00692 -3.13488 D28 -0.00340 0.00008 0.00109 -0.00234 -0.00122 -0.00462 D29 3.13897 0.00006 0.00028 0.00041 0.00069 3.13965 D30 -3.13184 0.00000 0.00032 -0.00153 -0.00116 -3.13300 D31 0.01053 -0.00002 -0.00049 0.00121 0.00074 0.01128 D32 0.00365 -0.00002 -0.00162 0.00588 0.00425 0.00790 D33 -3.13899 -0.00002 -0.00103 0.00354 0.00250 -3.13649 D34 -3.13872 0.00000 -0.00081 0.00313 0.00234 -3.13638 D35 0.00182 0.00000 -0.00021 0.00079 0.00059 0.00241 D36 -0.00149 0.00001 0.00046 -0.00153 -0.00110 -0.00259 D37 3.13985 0.00001 0.00106 -0.00384 -0.00278 3.13707 D38 3.14115 0.00001 -0.00014 0.00081 0.00066 -3.14138 D39 -0.00069 0.00001 0.00047 -0.00150 -0.00102 -0.00172 D40 -0.00094 -0.00007 0.00124 -0.00642 -0.00515 -0.00608 D41 -3.14109 0.00002 0.00160 -0.00561 -0.00396 3.13814 D42 3.14091 -0.00007 0.00064 -0.00411 -0.00347 3.13744 D43 0.00076 0.00002 0.00100 -0.00330 -0.00228 -0.00152 D44 -3.10034 -0.00020 0.00052 -0.00448 -0.00399 -3.10432 D45 0.03637 -0.00023 -0.00046 0.00111 0.00063 0.03700 D46 -0.00783 -0.00005 -0.00390 0.01368 0.00979 0.00196 D47 3.12887 -0.00009 -0.00489 0.01927 0.01441 -3.13991 D48 3.10094 0.00020 -0.00065 0.00437 0.00371 3.10465 D49 -0.03427 0.00014 0.00065 -0.00120 -0.00055 -0.03482 D50 0.00757 0.00003 0.00372 -0.01369 -0.00997 -0.00240 D51 -3.12764 -0.00003 0.00502 -0.01926 -0.01423 3.14132 D52 0.00260 0.00004 0.00133 -0.00393 -0.00260 0.00000 D53 3.14029 -0.00002 0.00086 -0.00213 -0.00127 3.13902 D54 -3.13410 0.00008 0.00231 -0.00953 -0.00722 -3.14132 D55 0.00359 0.00002 0.00184 -0.00773 -0.00589 -0.00230 D56 0.00297 -0.00001 0.00147 -0.00596 -0.00449 -0.00152 D57 -3.14032 -0.00006 -0.00001 -0.00065 -0.00067 -3.14099 D58 -3.13471 0.00005 0.00195 -0.00777 -0.00583 -3.14053 D59 0.00519 0.00000 0.00046 -0.00246 -0.00200 0.00319 D60 -0.00322 -0.00001 -0.00165 0.00594 0.00429 0.00107 D61 3.13945 0.00000 -0.00209 0.00807 0.00598 -3.13775 D62 3.14007 0.00004 -0.00016 0.00063 0.00047 3.14054 D63 -0.00044 0.00004 -0.00060 0.00276 0.00216 0.00172 D64 -0.00209 0.00000 -0.00098 0.00398 0.00299 0.00090 D65 3.13301 0.00006 -0.00228 0.00957 0.00730 3.14031 D66 3.13842 0.00000 -0.00054 0.00185 0.00131 3.13973 D67 -0.00966 0.00006 -0.00184 0.00744 0.00561 -0.00404 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.356386 0.001800 NO RMS Displacement 0.095932 0.001200 NO Predicted change in Energy=-5.430853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094603 -0.087546 0.048202 2 6 0 0.042496 -0.177124 1.589593 3 6 0 1.329712 0.015497 2.357367 4 6 0 2.579056 0.284851 1.774611 5 6 0 3.717434 0.427670 2.568398 6 6 0 3.624424 0.309217 3.955505 7 6 0 2.388321 0.037434 4.547806 8 6 0 1.255259 -0.111013 3.755045 9 1 0 0.286077 -0.325359 4.192740 10 1 0 2.311781 -0.059875 5.627599 11 1 0 4.511423 0.425479 4.572670 12 1 0 4.677228 0.634142 2.102542 13 1 0 2.685592 0.374438 0.699018 14 8 0 -0.979102 -0.482759 2.164229 15 6 0 0.452787 -1.440683 -0.546499 16 6 0 1.623412 -1.622504 -1.290885 17 6 0 1.911782 -2.861973 -1.865746 18 6 0 1.028399 -3.929056 -1.698656 19 6 0 -0.142219 -3.754192 -0.954331 20 6 0 -0.431099 -2.518110 -0.379621 21 1 0 -1.336026 -2.365667 0.199995 22 1 0 -0.830029 -4.584813 -0.819798 23 1 0 1.251079 -4.894732 -2.144683 24 1 0 2.822720 -2.991370 -2.443956 25 1 0 2.314883 -0.792351 -1.423661 26 8 0 -1.199781 0.350279 -0.354719 27 1 0 -1.253213 0.273291 -1.314613 28 1 0 0.860399 0.643031 -0.250269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544870 0.000000 3 C 2.620754 1.511127 0.000000 4 C 3.048224 2.584916 1.404641 0.000000 5 C 4.443167 3.850845 2.432208 1.395134 0.000000 6 C 5.280537 4.320217 2.811765 2.418612 1.395259 7 C 5.052048 3.781528 2.432932 2.790735 2.415963 8 C 3.884373 2.482810 1.405365 2.414801 2.785787 9 H 4.155768 2.618717 2.138679 3.387839 3.870368 10 H 6.003858 4.633454 3.415342 3.877601 3.401804 11 H 6.343682 5.406772 3.898582 3.403374 2.155813 12 H 5.073618 4.733076 3.413726 2.152178 1.086673 13 H 2.711127 2.843114 2.171951 1.084563 2.135911 14 O 2.405537 1.211315 2.369849 3.660809 4.801009 15 C 1.520837 2.515513 3.364803 3.589714 4.883774 16 C 2.546862 3.589648 4.009870 3.734773 4.845845 17 C 3.829201 4.758361 5.143279 4.857978 5.808938 18 C 4.322116 5.085428 5.665829 5.676719 6.664812 19 C 3.808603 4.393300 5.229196 5.582682 6.692871 20 C 2.523299 3.095531 4.124406 4.643096 5.880371 21 H 2.694361 2.936158 4.174968 4.983225 6.240955 22 H 4.672663 5.098449 5.993473 6.485865 7.568638 23 H 5.408810 6.136881 6.662206 6.629666 7.524892 24 H 4.699539 5.649702 5.858586 5.346897 6.133029 25 H 2.755499 3.823865 3.989907 3.385129 4.403651 26 O 1.424593 2.366802 3.723684 4.337964 5.720979 27 H 1.950405 3.211876 4.496821 4.922370 6.309433 28 H 1.099669 2.174100 2.722833 2.679966 4.019194 6 7 8 9 10 6 C 0.000000 7 C 1.397368 0.000000 8 C 2.414481 1.390804 0.000000 9 H 3.406395 2.162665 1.084821 0.000000 10 H 2.157582 1.086868 2.150654 2.496553 0.000000 11 H 1.086820 2.158416 3.399844 4.308324 2.487342 12 H 2.155793 3.402128 3.872453 4.956993 4.301515 13 H 3.389745 3.874934 3.408931 4.295751 4.961782 14 O 5.002834 4.158314 2.767899 2.395895 4.796215 15 C 5.778363 5.646509 4.573321 4.871563 6.594087 16 C 5.938031 6.118071 5.280298 5.791476 7.126085 17 C 6.846645 7.054594 6.292224 6.766282 8.010117 18 C 7.528070 7.523345 6.661214 6.945950 8.384012 19 C 7.403066 7.145179 6.115875 6.199410 7.936744 20 C 6.575284 6.225710 5.072808 5.121424 7.046489 21 H 6.772365 6.208793 4.943339 4.768238 6.934123 22 H 8.160711 7.780367 6.729970 6.671895 8.480269 23 H 8.362186 8.391007 7.595444 7.872314 9.214625 24 H 7.244978 7.631978 7.012916 7.588669 8.602600 25 H 5.644801 6.029292 5.329730 5.989833 7.089204 26 O 6.469364 6.083345 4.809383 4.831526 6.948915 27 H 7.181001 6.905386 5.669352 5.749673 7.811178 28 H 5.043789 5.071767 4.094757 4.583444 6.095074 11 12 13 14 15 11 H 0.000000 12 H 2.484464 0.000000 13 H 4.282691 2.450294 0.000000 14 O 6.063939 5.765878 4.038764 0.000000 15 C 6.794187 5.400762 3.135505 3.211849 0.000000 16 C 6.849534 5.092504 3.012593 4.473244 1.399119 17 C 7.682361 5.968067 4.201327 5.500779 2.426755 18 C 8.391839 6.970354 5.197613 5.552379 2.801927 19 C 8.347082 7.199238 5.270262 4.596528 2.423362 20 C 7.590680 6.495601 4.386805 3.303655 1.403550 21 H 7.816869 6.984108 4.891892 2.744258 2.147720 22 H 9.094660 8.130648 6.265825 5.074789 3.406738 23 H 9.168278 7.768260 6.156997 6.557891 3.888691 24 H 7.984961 6.103620 4.607141 6.479379 3.409040 25 H 6.501068 4.477686 2.450426 4.880486 2.158043 26 O 7.543386 6.376358 4.025800 2.662283 2.444443 27 H 8.241013 6.853999 4.424830 3.570587 2.537349 28 H 6.052937 4.483747 2.074757 3.237433 2.143774 16 17 18 19 20 16 C 0.000000 17 C 1.396390 0.000000 18 C 2.416713 1.395332 0.000000 19 C 2.788336 2.417778 1.398193 0.000000 20 C 2.419406 2.795692 2.420900 1.393428 0.000000 21 H 3.396070 3.880961 3.411681 2.164635 1.085398 22 H 3.875122 3.402897 2.157815 1.086790 2.150386 23 H 3.402217 2.155561 1.086764 2.158483 3.404922 24 H 2.154462 1.086682 2.157385 3.404665 3.882369 25 H 1.088538 2.154359 3.401408 3.876870 3.407151 26 O 3.569131 4.720549 5.008359 4.280730 2.969705 27 H 3.445224 4.488966 4.797183 4.193415 3.056469 28 H 2.607244 4.000028 4.798962 4.564704 3.417238 21 22 23 24 25 21 H 0.000000 22 H 2.494117 0.000000 23 H 4.311241 2.486440 0.000000 24 H 4.967610 4.303431 2.486444 0.000000 25 H 4.294266 4.963656 4.298962 2.476809 0.000000 26 O 2.775361 4.970728 6.059771 5.631344 3.847220 27 H 3.043846 4.901540 5.802496 5.342907 3.725425 28 H 3.752238 5.523791 5.865855 4.676734 2.356416 26 27 28 26 O 0.000000 27 H 0.964458 0.000000 28 H 2.083496 2.395181 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631073 1.023940 -1.021144 2 6 0 0.543154 1.316991 -0.060969 3 6 0 1.697578 0.342369 -0.030589 4 6 0 1.793446 -0.813007 -0.823643 5 6 0 2.893005 -1.664075 -0.709394 6 6 0 3.915312 -1.371475 0.193944 7 6 0 3.830490 -0.227394 0.991767 8 6 0 2.730848 0.616983 0.881547 9 1 0 2.642319 1.508770 1.492868 10 1 0 4.622390 0.002365 1.699854 11 1 0 4.773420 -2.033082 0.278229 12 1 0 2.951870 -2.555105 -1.328634 13 1 0 1.011517 -1.072272 -1.529082 14 8 0 0.501808 2.249082 0.711547 15 6 0 -1.643726 0.108205 -0.351139 16 6 0 -1.924600 -1.164120 -0.860876 17 6 0 -2.890064 -1.971897 -0.256493 18 6 0 -3.581598 -1.510101 0.863987 19 6 0 -3.304163 -0.240262 1.379238 20 6 0 -2.340646 0.566753 0.777572 21 1 0 -2.114372 1.555270 1.164511 22 1 0 -3.838934 0.120172 2.254006 23 1 0 -4.333002 -2.137285 1.336311 24 1 0 -3.101900 -2.957496 -0.662200 25 1 0 -1.387383 -1.527764 -1.734990 26 8 0 -1.188105 2.294460 -1.345122 27 1 0 -2.013757 2.143637 -1.820233 28 1 0 -0.249563 0.526987 -1.924891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8949114 0.3449925 0.2968729 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1002.7369668230 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.50D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.008245 0.006295 -0.008818 Ang= 1.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.144809517 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0095 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 -0.006341296 0.003315914 -0.001359784 2 6 0.018592896 -0.002959357 -0.001270824 3 6 -0.002073374 -0.000150182 0.001334136 4 6 -0.000793521 0.000194855 -0.001004091 5 6 -0.000300937 0.000112905 0.000213330 6 6 0.000212399 -0.000102961 -0.000087593 7 6 -0.000299254 -0.000057273 0.000377159 8 6 -0.000581044 0.000553856 -0.000146679 9 1 0.000027501 -0.000132930 0.000425558 10 1 -0.000106353 0.000037278 -0.000147324 11 1 0.000021402 -0.000013621 -0.000025800 12 1 -0.000163551 -0.000078881 -0.000128528 13 1 -0.000513996 0.000333865 0.000202286 14 8 -0.008882283 0.000740140 0.001077808 15 6 -0.000427872 -0.001044786 -0.000193181 16 6 -0.000133792 -0.000173809 0.000340622 17 6 -0.000142724 -0.000184828 0.000388690 18 6 0.000191010 -0.000097305 0.000119158 19 6 -0.000286693 -0.000089728 0.000240895 20 6 0.001265913 0.000677693 -0.000857026 21 1 -0.000344843 -0.000416448 0.000057144 22 1 0.000011286 -0.000052914 -0.000075921 23 1 -0.000069928 0.000029502 -0.000059012 24 1 0.000000456 -0.000039350 -0.000085729 25 1 -0.000577759 -0.000079589 -0.000601833 26 8 0.001524084 0.000619341 0.006391752 27 1 0.001323139 -0.001377777 -0.005394539 28 1 -0.001130866 0.000436392 0.000269325 ------------------------------------------------------------------- Cartesian Forces: Max 0.018592896 RMS 0.002634219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007815385 RMS 0.001329148 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 DE= 3.16D-04 DEPred=-5.43D-04 R=-5.83D-01 Trust test=-5.83D-01 RLast= 5.99D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62525. Iteration 1 RMS(Cart)= 0.10034421 RMS(Int)= 0.00271151 Iteration 2 RMS(Cart)= 0.00477501 RMS(Int)= 0.00002643 Iteration 3 RMS(Cart)= 0.00001107 RMS(Int)= 0.00002597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91938 0.00075 -0.00227 0.00000 -0.00227 2.91711 R2 2.87397 0.00147 0.00698 0.00000 0.00698 2.88095 R3 2.69209 -0.00310 -0.00800 0.00000 -0.00800 2.68409 R4 2.07807 -0.00057 0.00410 0.00000 0.00410 2.08218 R5 2.85562 -0.00330 -0.02235 0.00000 -0.02235 2.83327 R6 2.28905 0.00782 0.01218 0.00000 0.01218 2.30124 R7 2.65439 -0.00135 -0.00092 0.00000 -0.00092 2.65346 R8 2.65575 0.00014 -0.00137 0.00000 -0.00138 2.65437 R9 2.63642 -0.00023 -0.00078 0.00000 -0.00078 2.63564 R10 2.04953 -0.00022 -0.00057 0.00000 -0.00057 2.04896 R11 2.63666 0.00027 0.00057 0.00000 0.00058 2.63723 R12 2.05351 -0.00011 -0.00015 0.00000 -0.00015 2.05336 R13 2.64064 0.00040 0.00106 0.00000 0.00107 2.64171 R14 2.05379 0.00000 0.00007 0.00000 0.00007 2.05386 R15 2.62824 -0.00019 0.00017 0.00000 0.00017 2.62841 R16 2.05388 -0.00014 -0.00040 0.00000 -0.00040 2.05348 R17 2.05001 0.00018 0.00005 0.00000 0.00005 2.05006 R18 2.64395 -0.00029 0.00049 0.00000 0.00048 2.64444 R19 2.65232 -0.00034 -0.00198 0.00000 -0.00198 2.65035 R20 2.63879 0.00017 0.00062 0.00000 0.00062 2.63942 R21 2.05704 -0.00035 0.00023 0.00000 0.00023 2.05727 R22 2.63679 -0.00026 -0.00047 0.00000 -0.00047 2.63632 R23 2.05353 0.00005 0.00022 0.00000 0.00022 2.05376 R24 2.64220 -0.00030 0.00001 0.00000 0.00001 2.64221 R25 2.05369 -0.00002 -0.00007 0.00000 -0.00007 2.05361 R26 2.63320 -0.00006 0.00032 0.00000 0.00032 2.63351 R27 2.05373 0.00002 -0.00009 0.00000 -0.00009 2.05365 R28 2.05110 0.00026 0.00146 0.00000 0.00146 2.05257 R29 1.82256 0.00541 0.00750 0.00000 0.00750 1.83007 A1 1.92464 -0.00102 0.00591 0.00000 0.00590 1.93054 A2 1.84353 0.00130 0.00591 0.00000 0.00591 1.84944 A3 1.91009 0.00009 -0.01047 0.00000 -0.01047 1.89962 A4 1.95718 -0.00074 -0.00679 0.00000 -0.00678 1.95039 A5 1.89754 0.00103 -0.00088 0.00000 -0.00089 1.89665 A6 1.93028 -0.00068 0.00633 0.00000 0.00632 1.93660 A7 2.06101 0.00672 0.02048 0.00000 0.02055 2.08155 A8 2.11344 -0.00702 -0.02092 0.00000 -0.02084 2.09259 A9 2.10545 0.00046 0.00199 0.00000 0.00206 2.10751 A10 2.17888 -0.00171 -0.01538 0.00000 -0.01532 2.16356 A11 2.03611 0.00064 0.00901 0.00000 0.00907 2.04518 A12 2.06802 0.00108 0.00639 0.00000 0.00642 2.07444 A13 2.10520 -0.00049 -0.00270 0.00000 -0.00271 2.10249 A14 2.11140 -0.00019 -0.00636 0.00000 -0.00636 2.10505 A15 2.06651 0.00068 0.00907 0.00000 0.00908 2.07558 A16 2.09735 0.00012 -0.00111 0.00000 -0.00111 2.09625 A17 2.09004 -0.00025 0.00077 0.00000 0.00077 2.09081 A18 2.09579 0.00013 0.00034 0.00000 0.00034 2.09612 A19 2.09079 0.00006 0.00167 0.00000 0.00168 2.09247 A20 2.09562 -0.00006 -0.00106 0.00000 -0.00106 2.09456 A21 2.09678 0.00000 -0.00062 0.00000 -0.00062 2.09616 A22 2.09418 -0.00026 0.00060 0.00000 0.00060 2.09479 A23 2.09534 0.00025 0.00003 0.00000 0.00003 2.09537 A24 2.09366 0.00001 -0.00063 0.00000 -0.00063 2.09303 A25 2.11077 -0.00050 -0.00483 0.00000 -0.00484 2.10593 A26 2.05599 0.00066 0.00407 0.00000 0.00407 2.06007 A27 2.11642 -0.00016 0.00076 0.00000 0.00077 2.11719 A28 2.11850 0.00054 -0.00126 0.00000 -0.00124 2.11725 A29 2.08081 0.00012 0.00405 0.00000 0.00407 2.08487 A30 2.08335 -0.00066 -0.00334 0.00000 -0.00333 2.08002 A31 2.10269 0.00023 0.00189 0.00000 0.00189 2.10457 A32 2.09125 -0.00008 -0.00200 0.00000 -0.00200 2.08925 A33 2.08924 -0.00014 0.00011 0.00000 0.00011 2.08935 A34 2.09298 0.00018 0.00005 0.00000 0.00005 2.09303 A35 2.09192 -0.00004 0.00015 0.00000 0.00015 2.09207 A36 2.09828 -0.00014 -0.00020 0.00000 -0.00020 2.09808 A37 2.09227 -0.00027 -0.00116 0.00000 -0.00115 2.09112 A38 2.09517 0.00016 0.00058 0.00000 0.00057 2.09575 A39 2.09574 0.00011 0.00058 0.00000 0.00058 2.09632 A40 2.09911 -0.00013 -0.00035 0.00000 -0.00035 2.09876 A41 2.09461 -0.00002 0.00031 0.00000 0.00031 2.09492 A42 2.08946 0.00015 0.00005 0.00000 0.00005 2.08951 A43 2.09597 0.00065 0.00285 0.00000 0.00285 2.09883 A44 2.07227 0.00016 0.00553 0.00000 0.00553 2.07780 A45 2.11494 -0.00081 -0.00840 0.00000 -0.00840 2.10654 A46 1.88315 -0.00338 -0.01484 0.00000 -0.01484 1.86831 D1 1.50832 0.00150 -0.08519 0.00000 -0.08514 1.42318 D2 -1.54677 -0.00075 -0.11270 0.00000 -0.11273 -1.65951 D3 -2.65667 0.00083 -0.08645 0.00000 -0.08642 -2.74309 D4 0.57142 -0.00142 -0.11395 0.00000 -0.11401 0.45741 D5 -0.57826 0.00080 -0.08116 0.00000 -0.08111 -0.65936 D6 2.64984 -0.00145 -0.10866 0.00000 -0.10870 2.54113 D7 -2.05260 -0.00010 -0.09459 0.00000 -0.09458 -2.14718 D8 1.12425 -0.00012 -0.08055 0.00000 -0.08055 1.04370 D9 2.18146 -0.00060 -0.10151 0.00000 -0.10151 2.07995 D10 -0.92487 -0.00061 -0.08747 0.00000 -0.08749 -1.01236 D11 0.04156 0.00004 -0.10441 0.00000 -0.10441 -0.06284 D12 -3.06477 0.00002 -0.09038 0.00000 -0.09038 3.12804 D13 -2.97501 0.00063 -0.08050 0.00000 -0.08051 -3.05552 D14 -0.87803 -0.00020 -0.07341 0.00000 -0.07341 -0.95144 D15 1.24320 0.00013 -0.07480 0.00000 -0.07479 1.16841 D16 0.01137 -0.00042 0.03301 0.00000 0.03310 0.04447 D17 -3.11000 -0.00084 0.00944 0.00000 0.00948 -3.10052 D18 3.06688 0.00143 0.05981 0.00000 0.05977 3.12664 D19 -0.05449 0.00101 0.03624 0.00000 0.03615 -0.01835 D20 -3.12491 -0.00018 -0.02021 0.00000 -0.02029 3.13798 D21 0.00312 -0.00003 -0.01914 0.00000 -0.01920 -0.01607 D22 -0.00389 0.00024 0.00373 0.00000 0.00372 -0.00017 D23 3.12415 0.00039 0.00481 0.00000 0.00482 3.12897 D24 3.13196 0.00011 0.01513 0.00000 0.01502 -3.13621 D25 -0.01218 0.00023 0.01544 0.00000 0.01535 0.00317 D26 0.00925 -0.00025 -0.00711 0.00000 -0.00708 0.00217 D27 -3.13488 -0.00013 -0.00680 0.00000 -0.00676 3.14155 D28 -0.00462 -0.00006 0.00205 0.00000 0.00203 -0.00259 D29 3.13965 -0.00005 -0.00010 0.00000 -0.00009 3.13956 D30 -3.13300 -0.00020 0.00110 0.00000 0.00107 -3.13193 D31 0.01128 -0.00020 -0.00104 0.00000 -0.00106 0.01022 D32 0.00790 -0.00012 -0.00456 0.00000 -0.00455 0.00335 D33 -3.13649 -0.00001 -0.00277 0.00000 -0.00276 -3.13925 D34 -3.13638 -0.00013 -0.00241 0.00000 -0.00241 -3.13880 D35 0.00241 -0.00002 -0.00062 0.00000 -0.00062 0.00178 D36 -0.00259 0.00011 0.00122 0.00000 0.00123 -0.00136 D37 3.13707 0.00011 0.00298 0.00000 0.00297 3.14004 D38 -3.14138 0.00000 -0.00057 0.00000 -0.00056 3.14125 D39 -0.00172 0.00000 0.00119 0.00000 0.00118 -0.00054 D40 -0.00608 0.00008 0.00468 0.00000 0.00466 -0.00142 D41 3.13814 -0.00004 0.00436 0.00000 0.00432 -3.14072 D42 3.13744 0.00008 0.00292 0.00000 0.00293 3.14036 D43 -0.00152 -0.00004 0.00260 0.00000 0.00258 0.00106 D44 -3.10432 -0.00025 0.00311 0.00000 0.00312 -3.10120 D45 0.03700 -0.00046 -0.00093 0.00000 -0.00092 0.03608 D46 0.00196 -0.00022 -0.01071 0.00000 -0.01072 -0.00876 D47 -3.13991 -0.00043 -0.01475 0.00000 -0.01476 3.12851 D48 3.10465 0.00024 -0.00308 0.00000 -0.00307 3.10158 D49 -0.03482 0.00011 0.00111 0.00000 0.00110 -0.03372 D50 -0.00240 0.00020 0.01061 0.00000 0.01062 0.00821 D51 3.14132 0.00008 0.01479 0.00000 0.01479 -3.12708 D52 0.00000 0.00009 0.00319 0.00000 0.00319 0.00319 D53 3.13902 -0.00004 0.00180 0.00000 0.00180 3.14082 D54 -3.14132 0.00029 0.00723 0.00000 0.00723 -3.13409 D55 -0.00230 0.00017 0.00584 0.00000 0.00584 0.00354 D56 -0.00152 0.00007 0.00454 0.00000 0.00454 0.00301 D57 -3.14099 -0.00008 0.00040 0.00000 0.00040 -3.14059 D58 -3.14053 0.00019 0.00593 0.00000 0.00593 -3.13461 D59 0.00319 0.00004 0.00179 0.00000 0.00179 0.00498 D60 0.00107 -0.00009 -0.00462 0.00000 -0.00462 -0.00354 D61 -3.13775 -0.00009 -0.00620 0.00000 -0.00619 3.13924 D62 3.14054 0.00006 -0.00048 0.00000 -0.00048 3.14006 D63 0.00172 0.00006 -0.00206 0.00000 -0.00206 -0.00034 D64 0.00090 -0.00004 -0.00302 0.00000 -0.00302 -0.00212 D65 3.14031 0.00008 -0.00724 0.00000 -0.00724 3.13307 D66 3.13973 -0.00004 -0.00145 0.00000 -0.00145 3.13828 D67 -0.00404 0.00009 -0.00567 0.00000 -0.00567 -0.00972 Item Value Threshold Converged? Maximum Force 0.007815 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.384510 0.001800 NO RMS Displacement 0.100660 0.001200 NO Predicted change in Energy=-1.715478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082348 -0.054828 0.028494 2 6 0 0.030686 -0.108933 1.570351 3 6 0 1.305240 0.009469 2.350990 4 6 0 2.565178 0.221074 1.768390 5 6 0 3.704678 0.324368 2.565959 6 6 0 3.599555 0.220814 3.953700 7 6 0 2.350077 0.009204 4.543821 8 6 0 1.213777 -0.096236 3.748652 9 1 0 0.233894 -0.259615 4.184573 10 1 0 2.265309 -0.073282 5.624020 11 1 0 4.488259 0.303720 4.573853 12 1 0 4.674536 0.486245 2.103514 13 1 0 2.670178 0.295320 0.691782 14 8 0 -1.029438 -0.308042 2.135537 15 6 0 0.465903 -1.414853 -0.543703 16 6 0 1.578886 -1.564881 -1.378575 17 6 0 1.888711 -2.808777 -1.933150 18 6 0 1.082342 -3.913537 -1.658327 19 6 0 -0.035576 -3.769555 -0.830990 20 6 0 -0.344050 -2.528422 -0.277329 21 1 0 -1.215142 -2.406639 0.359961 22 1 0 -0.667398 -4.627302 -0.616324 23 1 0 1.321590 -4.882742 -2.087715 24 1 0 2.755497 -2.911931 -2.580590 25 1 0 2.206462 -0.703562 -1.600962 26 8 0 -1.213612 0.346560 -0.391980 27 1 0 -1.222249 0.309566 -1.359664 28 1 0 0.841756 0.683000 -0.276403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543671 0.000000 3 C 2.625564 1.499302 0.000000 4 C 3.044307 2.563548 1.404153 0.000000 5 C 4.438896 3.831084 2.429543 1.394721 0.000000 6 C 5.277685 4.304174 2.806639 2.417749 1.395564 7 C 5.053205 3.772938 2.429031 2.791805 2.417894 8 C 3.888627 2.478883 1.404634 2.418348 2.789311 9 H 4.163880 2.626434 2.140611 3.391739 3.873925 10 H 6.006294 4.628935 3.411935 3.878459 3.403182 11 H 6.340418 5.390851 3.893497 3.402307 2.155474 12 H 5.068201 4.712096 3.411850 2.152212 1.086593 13 H 2.694331 2.811090 2.167427 1.084261 2.140928 14 O 2.395791 1.217761 2.366000 3.651853 4.795526 15 C 1.524530 2.522710 3.333531 3.525477 4.815033 16 C 2.549457 3.634952 4.057477 3.750440 4.862880 17 C 3.833436 4.797492 5.161086 4.831046 5.775492 18 C 4.328393 5.099544 5.613759 5.571015 6.533075 19 C 3.814684 4.378467 5.118966 5.426400 6.502997 20 C 2.528638 3.067291 4.008630 4.495365 5.710946 21 H 2.706356 2.880378 4.019216 4.814496 6.043960 22 H 4.678186 5.067990 5.847726 6.296282 7.332190 23 H 5.415054 6.151189 6.605762 6.516517 7.379009 24 H 4.702774 5.701903 5.912555 5.363355 6.153173 25 H 2.754604 3.891633 4.115646 3.512287 4.545824 26 O 1.420360 2.367803 3.739268 4.354561 5.739292 27 H 1.939520 3.214027 4.499690 4.912958 6.299630 28 H 1.101840 2.166909 2.751665 2.713806 4.050181 6 7 8 9 10 6 C 0.000000 7 C 1.397933 0.000000 8 C 2.415471 1.390895 0.000000 9 H 3.407607 2.163228 1.084847 0.000000 10 H 2.157933 1.086655 2.150174 2.496673 0.000000 11 H 1.086858 2.158579 3.400464 4.309120 2.487266 12 H 2.156206 3.403789 3.875902 4.960486 4.302488 13 H 3.392551 3.875892 3.408647 4.294535 4.962535 14 O 5.001298 4.161923 2.771104 2.407676 4.804163 15 C 5.720298 5.609006 4.552183 4.872884 6.563419 16 C 5.975363 6.176347 5.345903 5.870379 7.192522 17 C 6.838158 7.078491 6.332163 6.831045 8.045842 18 C 7.411077 7.447261 6.620006 6.943377 8.317423 19 C 7.213215 6.989918 6.002272 6.127656 7.786119 20 C 6.404055 6.077941 4.954884 5.038857 6.903795 21 H 6.557421 6.004313 4.766637 4.619207 6.728180 22 H 7.911778 7.565015 6.566764 6.552681 8.263277 23 H 8.230072 8.304589 7.548870 7.867527 9.137415 24 H 7.295441 7.710683 7.096784 7.691599 8.695621 25 H 5.800814 6.187651 5.474727 6.128665 7.252660 26 O 6.485932 6.097198 4.820074 4.838136 6.962141 27 H 7.175618 6.906726 5.673957 5.760458 7.815463 28 H 5.070783 5.095449 4.116634 4.599818 6.116654 11 12 13 14 15 11 H 0.000000 12 H 2.484067 0.000000 13 H 4.286720 2.459043 0.000000 14 O 6.063384 5.759101 4.016919 0.000000 15 C 6.732178 5.323018 3.051220 3.261810 0.000000 16 C 6.883860 5.090689 2.989589 4.553239 1.399375 17 C 7.667228 5.908693 4.139611 5.596738 2.428573 18 C 8.259879 6.812737 5.075304 5.643811 2.804604 19 C 8.140577 6.993447 5.114992 4.665845 2.424589 20 C 7.409873 6.320035 4.242437 3.349890 1.402503 21 H 7.591556 6.789482 4.744091 2.755224 2.150851 22 H 8.822342 7.879222 6.089561 5.134181 3.407267 23 H 9.016855 7.591750 6.029645 6.655153 3.891326 24 H 8.032991 6.096815 4.582811 6.583906 3.410629 25 H 6.659547 4.607621 2.543515 4.958720 2.157145 26 O 7.561261 6.396663 4.032492 2.617396 2.438518 27 H 8.235081 6.840826 4.399957 3.554580 2.547405 28 H 6.079953 4.515853 2.104948 3.209515 2.147953 16 17 18 19 20 16 C 0.000000 17 C 1.396719 0.000000 18 C 2.416817 1.395082 0.000000 19 C 2.786920 2.416760 1.398197 0.000000 20 C 2.416369 2.793844 2.420804 1.393595 0.000000 21 H 3.396713 3.879945 3.409202 2.160389 1.086172 22 H 3.873660 3.402169 2.157966 1.086743 2.150527 23 H 3.402541 2.155654 1.086725 2.158805 3.405095 24 H 2.154947 1.086801 2.157135 3.403925 3.880629 25 H 1.088658 2.154819 3.401599 3.875552 3.404002 26 O 3.524915 4.685698 5.002346 4.303824 3.005795 27 H 3.370499 4.441962 4.820263 4.280994 3.161781 28 H 2.609811 4.004177 4.805803 4.571927 3.423356 21 22 23 24 25 21 H 0.000000 22 H 2.486865 0.000000 23 H 4.307808 2.487230 0.000000 24 H 4.966702 4.303143 2.486586 0.000000 25 H 4.295703 4.962289 4.299474 2.477500 0.000000 26 O 2.854036 5.008790 6.053789 5.582258 3.776413 27 H 3.214798 5.023253 5.827627 5.262240 3.583394 28 H 3.765854 5.531039 5.872697 4.679232 2.353600 26 27 28 26 O 0.000000 27 H 0.968429 0.000000 28 H 2.085926 2.360725 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638327 1.088758 -0.994251 2 6 0 0.572747 1.338737 -0.070276 3 6 0 1.684112 0.333160 -0.030437 4 6 0 1.726610 -0.821095 -0.828894 5 6 0 2.800030 -1.706657 -0.735102 6 6 0 3.844435 -1.449037 0.153970 7 6 0 3.811496 -0.303245 0.954153 8 6 0 2.740052 0.578924 0.862641 9 1 0 2.693599 1.474580 1.472997 10 1 0 4.622576 -0.100748 1.648389 11 1 0 4.681203 -2.139070 0.224207 12 1 0 2.820890 -2.597574 -1.356805 13 1 0 0.921159 -1.044686 -1.519458 14 8 0 0.587870 2.312777 0.660449 15 6 0 -1.629791 0.137337 -0.333956 16 6 0 -2.014326 -1.057096 -0.953402 17 6 0 -2.960030 -1.894384 -0.357235 18 6 0 -3.531935 -1.539250 0.864673 19 6 0 -3.158054 -0.343706 1.485836 20 6 0 -2.213974 0.491163 0.891015 21 1 0 -1.924043 1.425328 1.363294 22 1 0 -3.602930 -0.062540 2.436647 23 1 0 -4.267296 -2.189274 1.331238 24 1 0 -3.250698 -2.818988 -0.848922 25 1 0 -1.575414 -1.334142 -1.910366 26 8 0 -1.214477 2.364151 -1.236831 27 1 0 -2.022111 2.217717 -1.750776 28 1 0 -0.282352 0.632317 -1.931800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8736748 0.3517416 0.3005810 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.9878337038 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.53D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.011929 0.004920 -0.003966 Ang= 1.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.016228 -0.007411 0.006302 Ang= -2.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.145310819 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0095 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 -0.001115774 0.001352395 -0.000403075 2 6 0.002139492 -0.004347547 0.000656223 3 6 0.000815156 0.001223448 0.000101333 4 6 -0.000477584 -0.000137533 0.000156436 5 6 -0.000049513 -0.000091234 -0.000028505 6 6 0.000014984 -0.000039610 0.000009516 7 6 -0.000135290 -0.000064053 0.000200586 8 6 0.000164783 0.000226113 0.000178070 9 1 0.000012261 -0.000045028 0.000131649 10 1 -0.000018955 0.000016641 -0.000008327 11 1 -0.000022972 0.000012396 -0.000003950 12 1 -0.000071797 -0.000040235 -0.000065475 13 1 0.000247348 0.000232528 0.000052609 14 8 -0.000908765 0.001217579 -0.000738178 15 6 0.000085991 0.000078244 -0.000246221 16 6 0.000074489 0.000117860 0.000506365 17 6 -0.000007439 0.000015871 0.000193362 18 6 -0.000019193 0.000034255 0.000107455 19 6 0.000078213 0.000111014 0.000014852 20 6 -0.000275734 -0.000226764 -0.000187397 21 1 0.000157126 0.000072300 0.000077764 22 1 0.000000354 -0.000044856 -0.000034088 23 1 -0.000049560 -0.000001100 -0.000038850 24 1 -0.000036085 0.000008324 -0.000020242 25 1 -0.000214241 -0.000092178 -0.000149399 26 8 0.000890575 0.001337901 0.001536054 27 1 0.000333720 -0.000898014 -0.001647430 28 1 -0.001611587 -0.000028717 -0.000351137 ------------------------------------------------------------------- Cartesian Forces: Max 0.004347547 RMS 0.000730112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042721 RMS 0.000424931 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00393 0.00907 0.01205 0.01427 Eigenvalues --- 0.01720 0.02021 0.02093 0.02106 0.02113 Eigenvalues --- 0.02122 0.02125 0.02133 0.02137 0.02139 Eigenvalues --- 0.02143 0.02145 0.02148 0.02154 0.02156 Eigenvalues --- 0.02162 0.02171 0.03683 0.05918 0.06577 Eigenvalues --- 0.08148 0.15637 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16101 0.17535 0.20299 0.21967 Eigenvalues --- 0.21995 0.22001 0.22005 0.23250 0.23469 Eigenvalues --- 0.23879 0.24944 0.25017 0.25809 0.27919 Eigenvalues --- 0.29787 0.32730 0.33802 0.35010 0.35166 Eigenvalues --- 0.35180 0.35184 0.35190 0.35197 0.35230 Eigenvalues --- 0.35245 0.35417 0.35518 0.41583 0.41897 Eigenvalues --- 0.41941 0.41989 0.43840 0.45281 0.45547 Eigenvalues --- 0.45733 0.46000 0.46284 0.46306 0.46566 Eigenvalues --- 0.46987 0.51499 0.89453 RFO step: Lambda=-2.44891874D-04 EMin= 2.34697614D-03 Quartic linear search produced a step of 0.02140. Iteration 1 RMS(Cart)= 0.03359027 RMS(Int)= 0.00019843 Iteration 2 RMS(Cart)= 0.00060835 RMS(Int)= 0.00001957 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91711 0.00065 0.00003 0.00289 0.00292 2.92003 R2 2.88095 -0.00020 -0.00009 -0.00101 -0.00110 2.87984 R3 2.68409 -0.00096 0.00010 -0.00181 -0.00171 2.68238 R4 2.08218 -0.00103 -0.00005 -0.00401 -0.00406 2.07811 R5 2.83327 0.00088 0.00029 0.00499 0.00527 2.83854 R6 2.30124 0.00025 -0.00016 -0.00086 -0.00101 2.30022 R7 2.65346 -0.00034 0.00001 -0.00096 -0.00095 2.65251 R8 2.65437 0.00042 0.00002 0.00116 0.00118 2.65555 R9 2.63564 -0.00006 0.00001 -0.00009 -0.00008 2.63556 R10 2.04896 -0.00001 0.00001 0.00003 0.00003 2.04899 R11 2.63723 0.00007 -0.00001 0.00013 0.00012 2.63735 R12 2.05336 -0.00004 0.00000 -0.00013 -0.00012 2.05324 R13 2.64171 -0.00004 -0.00001 -0.00014 -0.00015 2.64156 R14 2.05386 -0.00002 0.00000 -0.00007 -0.00007 2.05379 R15 2.62841 -0.00013 0.00000 -0.00030 -0.00030 2.62811 R16 2.05348 -0.00001 0.00001 0.00000 0.00000 2.05348 R17 2.05006 0.00005 0.00000 0.00019 0.00019 2.05025 R18 2.64444 -0.00042 -0.00001 -0.00100 -0.00101 2.64343 R19 2.65035 0.00011 0.00003 0.00049 0.00052 2.65087 R20 2.63942 -0.00007 -0.00001 -0.00018 -0.00018 2.63923 R21 2.05727 -0.00017 0.00000 -0.00059 -0.00059 2.05667 R22 2.63632 -0.00002 0.00001 0.00000 0.00000 2.63632 R23 2.05376 -0.00002 0.00000 -0.00006 -0.00006 2.05369 R24 2.64221 -0.00015 0.00000 -0.00037 -0.00037 2.64184 R25 2.05361 0.00001 0.00000 0.00002 0.00002 2.05363 R26 2.63351 -0.00013 0.00000 -0.00033 -0.00033 2.63318 R27 2.05365 0.00003 0.00000 0.00010 0.00010 2.05375 R28 2.05257 -0.00007 -0.00002 -0.00029 -0.00031 2.05226 R29 1.83007 0.00168 -0.00010 0.00309 0.00300 1.83306 A1 1.93054 -0.00137 -0.00008 -0.00547 -0.00554 1.92500 A2 1.84944 0.00109 -0.00008 0.00508 0.00501 1.85445 A3 1.89962 0.00060 0.00013 0.00687 0.00701 1.90663 A4 1.95039 0.00015 0.00009 0.00079 0.00088 1.95128 A5 1.89665 0.00056 0.00001 0.00446 0.00447 1.90112 A6 1.93660 -0.00105 -0.00008 -0.01174 -0.01182 1.92478 A7 2.08155 0.00175 -0.00026 0.00665 0.00627 2.08783 A8 2.09259 -0.00204 0.00027 -0.00691 -0.00676 2.08584 A9 2.10751 0.00035 -0.00002 0.00173 0.00159 2.10910 A10 2.16356 0.00039 0.00020 0.00317 0.00336 2.16693 A11 2.04518 -0.00028 -0.00011 -0.00218 -0.00229 2.04289 A12 2.07444 -0.00011 -0.00008 -0.00098 -0.00107 2.07337 A13 2.10249 -0.00004 0.00003 -0.00007 -0.00003 2.10245 A14 2.10505 0.00031 0.00008 0.00265 0.00273 2.10778 A15 2.07558 -0.00027 -0.00012 -0.00256 -0.00268 2.07291 A16 2.09625 0.00016 0.00001 0.00087 0.00088 2.09713 A17 2.09081 -0.00017 -0.00001 -0.00115 -0.00116 2.08966 A18 2.09612 0.00001 0.00000 0.00028 0.00027 2.09639 A19 2.09247 -0.00002 -0.00002 -0.00030 -0.00032 2.09215 A20 2.09456 0.00002 0.00001 0.00023 0.00024 2.09480 A21 2.09616 0.00000 0.00001 0.00007 0.00008 2.09624 A22 2.09479 -0.00017 -0.00001 -0.00086 -0.00087 2.09392 A23 2.09537 0.00011 0.00000 0.00058 0.00058 2.09595 A24 2.09303 0.00007 0.00001 0.00028 0.00029 2.09332 A25 2.10593 0.00018 0.00006 0.00134 0.00140 2.10734 A26 2.06007 0.00004 -0.00005 0.00010 0.00005 2.06012 A27 2.11719 -0.00022 -0.00001 -0.00144 -0.00145 2.11573 A28 2.11725 0.00007 0.00002 0.00111 0.00111 2.11836 A29 2.08487 -0.00014 -0.00005 -0.00119 -0.00126 2.08362 A30 2.08002 0.00008 0.00004 0.00049 0.00053 2.08055 A31 2.10457 -0.00007 -0.00002 -0.00053 -0.00055 2.10402 A32 2.08925 0.00005 0.00003 0.00053 0.00055 2.08980 A33 2.08935 0.00002 0.00000 -0.00001 -0.00001 2.08934 A34 2.09303 0.00006 0.00000 0.00034 0.00034 2.09337 A35 2.09207 -0.00003 0.00000 -0.00012 -0.00012 2.09194 A36 2.09808 -0.00003 0.00000 -0.00022 -0.00022 2.09786 A37 2.09112 0.00000 0.00001 0.00010 0.00011 2.09123 A38 2.09575 0.00002 -0.00001 0.00012 0.00011 2.09586 A39 2.09632 -0.00002 -0.00001 -0.00022 -0.00022 2.09609 A40 2.09876 -0.00007 0.00000 -0.00028 -0.00027 2.09848 A41 2.09492 -0.00001 0.00000 -0.00023 -0.00024 2.09468 A42 2.08951 0.00008 0.00000 0.00051 0.00051 2.09002 A43 2.09883 0.00000 -0.00004 -0.00010 -0.00013 2.09869 A44 2.07780 -0.00012 -0.00007 -0.00137 -0.00145 2.07636 A45 2.10654 0.00012 0.00011 0.00149 0.00160 2.10813 A46 1.86831 -0.00108 0.00019 -0.00682 -0.00663 1.86168 D1 1.42318 0.00062 0.00109 0.04210 0.04316 1.46634 D2 -1.65951 -0.00048 0.00144 0.01372 0.01519 -1.64432 D3 -2.74309 0.00070 0.00111 0.04309 0.04416 -2.69892 D4 0.45741 -0.00040 0.00146 0.01471 0.01619 0.47360 D5 -0.65936 0.00039 0.00104 0.03565 0.03667 -0.62270 D6 2.54113 -0.00072 0.00139 0.00727 0.00870 2.54983 D7 -2.14718 0.00019 0.00121 0.02471 0.02593 -2.12125 D8 1.04370 0.00010 0.00103 0.01492 0.01595 1.05965 D9 2.07995 -0.00038 0.00130 0.02141 0.02270 2.10265 D10 -1.01236 -0.00047 0.00112 0.01161 0.01273 -0.99963 D11 -0.06284 0.00046 0.00134 0.03262 0.03396 -0.02888 D12 3.12804 0.00037 0.00116 0.02282 0.02399 -3.13116 D13 -3.05552 0.00097 0.00103 0.04045 0.04147 -3.01405 D14 -0.95144 0.00007 0.00094 0.03746 0.03840 -0.91305 D15 1.16841 0.00016 0.00096 0.03547 0.03645 1.20486 D16 0.04447 -0.00052 -0.00042 -0.02652 -0.02699 0.01749 D17 -3.10052 -0.00051 -0.00012 -0.02453 -0.02469 -3.12521 D18 3.12664 0.00051 -0.00077 0.00181 0.00108 3.12773 D19 -0.01835 0.00052 -0.00047 0.00380 0.00338 -0.01497 D20 3.13798 0.00010 0.00026 0.00388 0.00414 -3.14107 D21 -0.01607 0.00011 0.00024 0.00599 0.00624 -0.00983 D22 -0.00017 0.00009 -0.00005 0.00186 0.00181 0.00165 D23 3.12897 0.00011 -0.00006 0.00398 0.00392 3.13288 D24 -3.13621 -0.00007 -0.00020 -0.00257 -0.00276 -3.13897 D25 0.00317 -0.00002 -0.00020 -0.00142 -0.00162 0.00155 D26 0.00217 -0.00006 0.00009 -0.00068 -0.00059 0.00158 D27 3.14155 -0.00001 0.00009 0.00047 0.00056 -3.14108 D28 -0.00259 -0.00005 -0.00003 -0.00136 -0.00138 -0.00397 D29 3.13956 -0.00003 0.00000 -0.00060 -0.00060 3.13896 D30 -3.13193 -0.00008 -0.00001 -0.00347 -0.00349 -3.13542 D31 0.01022 -0.00006 0.00001 -0.00272 -0.00270 0.00752 D32 0.00335 -0.00001 0.00006 -0.00035 -0.00029 0.00306 D33 -3.13925 0.00002 0.00004 0.00083 0.00087 -3.13839 D34 -3.13880 -0.00003 0.00003 -0.00111 -0.00108 -3.13987 D35 0.00178 0.00000 0.00001 0.00007 0.00008 0.00186 D36 -0.00136 0.00003 -0.00002 0.00152 0.00151 0.00015 D37 3.14004 0.00002 -0.00004 0.00090 0.00086 3.14091 D38 3.14125 0.00000 0.00001 0.00034 0.00035 -3.14159 D39 -0.00054 -0.00001 -0.00002 -0.00028 -0.00029 -0.00083 D40 -0.00142 0.00000 -0.00006 -0.00100 -0.00106 -0.00248 D41 -3.14072 -0.00005 -0.00006 -0.00219 -0.00225 3.14022 D42 3.14036 0.00002 -0.00004 -0.00038 -0.00042 3.13994 D43 0.00106 -0.00004 -0.00003 -0.00157 -0.00161 -0.00054 D44 -3.10120 -0.00009 -0.00004 -0.00859 -0.00864 -3.10984 D45 0.03608 -0.00017 0.00001 -0.01219 -0.01218 0.02389 D46 -0.00876 0.00000 0.00014 0.00113 0.00127 -0.00749 D47 3.12851 -0.00009 0.00019 -0.00247 -0.00228 3.12624 D48 3.10158 0.00009 0.00004 0.00799 0.00803 3.10960 D49 -0.03372 0.00001 -0.00001 0.00360 0.00359 -0.03013 D50 0.00821 0.00000 -0.00014 -0.00161 -0.00175 0.00647 D51 -3.12708 -0.00008 -0.00019 -0.00600 -0.00619 -3.13327 D52 0.00319 0.00001 -0.00004 0.00021 0.00017 0.00336 D53 3.14082 -0.00004 -0.00002 -0.00245 -0.00247 3.13835 D54 -3.13409 0.00009 -0.00009 0.00381 0.00371 -3.13038 D55 0.00354 0.00004 -0.00007 0.00115 0.00107 0.00462 D56 0.00301 -0.00001 -0.00006 -0.00108 -0.00114 0.00187 D57 -3.14059 -0.00004 -0.00001 -0.00241 -0.00241 3.14019 D58 -3.13461 0.00005 -0.00008 0.00159 0.00151 -3.13310 D59 0.00498 0.00001 -0.00002 0.00026 0.00024 0.00522 D60 -0.00354 0.00000 0.00006 0.00060 0.00066 -0.00288 D61 3.13924 0.00001 0.00008 0.00113 0.00121 3.14045 D62 3.14006 0.00003 0.00001 0.00193 0.00193 -3.14120 D63 -0.00034 0.00004 0.00003 0.00246 0.00248 0.00214 D64 -0.00212 0.00001 0.00004 0.00076 0.00080 -0.00132 D65 3.13307 0.00008 0.00009 0.00521 0.00531 3.13838 D66 3.13828 0.00000 0.00002 0.00023 0.00025 3.13853 D67 -0.00972 0.00008 0.00007 0.00468 0.00476 -0.00496 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.115470 0.001800 NO RMS Displacement 0.033478 0.001200 NO Predicted change in Energy=-1.239505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091308 -0.069238 0.032971 2 6 0 0.051516 -0.147675 1.575682 3 6 0 1.323841 0.002585 2.359832 4 6 0 2.582182 0.235366 1.783100 5 6 0 3.715464 0.362060 2.586065 6 6 0 3.606106 0.262779 3.973854 7 6 0 2.357809 0.032143 4.559129 8 6 0 1.228313 -0.098007 3.758224 9 1 0 0.249871 -0.278537 4.190855 10 1 0 2.268693 -0.046410 5.639272 11 1 0 4.490192 0.364824 4.597681 12 1 0 4.684037 0.539675 2.126872 13 1 0 2.693878 0.310526 0.707212 14 8 0 -1.006370 -0.362891 2.137995 15 6 0 0.458967 -1.425853 -0.555956 16 6 0 1.581912 -1.584067 -1.374932 17 6 0 1.881709 -2.827280 -1.936266 18 6 0 1.055204 -3.922569 -1.684311 19 6 0 -0.072240 -3.770345 -0.871838 20 6 0 -0.370570 -2.530205 -0.310882 21 1 0 -1.245670 -2.401131 0.319161 22 1 0 -0.718899 -4.621192 -0.674300 23 1 0 1.285568 -4.890690 -2.120964 24 1 0 2.755323 -2.936801 -2.573345 25 1 0 2.223393 -0.729710 -1.582465 26 8 0 -1.201208 0.350574 -0.376929 27 1 0 -1.219688 0.289272 -1.344829 28 1 0 0.846755 0.669000 -0.273007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545216 0.000000 3 C 2.634118 1.502091 0.000000 4 C 3.059443 2.567881 1.403649 0.000000 5 C 4.454078 3.834738 2.429046 1.394679 0.000000 6 C 5.290993 4.307530 2.807402 2.418383 1.395627 7 C 5.062945 3.775219 2.430406 2.792487 2.417655 8 C 3.895012 2.480082 1.405257 2.417688 2.787748 9 H 4.166167 2.625947 2.141282 3.391321 3.872474 10 H 6.014327 4.630215 3.413191 3.879141 3.403243 11 H 6.354146 5.394161 3.894222 3.402811 2.155646 12 H 5.084128 4.715561 3.410815 2.151413 1.086527 13 H 2.715178 2.818911 2.168636 1.084279 2.139248 14 O 2.392123 1.217225 2.369106 3.655348 4.798128 15 C 1.523946 2.518657 3.360098 3.569156 4.865562 16 C 2.549274 3.620974 4.066020 3.779424 4.901933 17 C 3.832783 4.781596 5.174534 4.868690 5.829753 18 C 4.327391 5.087708 5.642171 5.625214 6.608414 19 C 3.813609 4.373718 5.160206 5.490025 6.586392 20 C 2.527434 3.068180 4.052007 4.555424 5.783871 21 H 2.703172 2.887837 4.067503 4.873058 6.114485 22 H 4.677280 5.066390 5.895596 6.365698 7.424712 23 H 5.414065 6.138752 6.634994 6.572624 7.460020 24 H 4.702422 5.683680 5.918222 5.391774 6.198698 25 H 2.755294 3.876817 4.109398 3.519536 4.560140 26 O 1.419456 2.372816 3.739896 4.358100 5.740481 27 H 1.935348 3.215007 4.502915 4.923522 6.309750 28 H 1.099690 2.171868 2.757455 2.725311 4.061772 6 7 8 9 10 6 C 0.000000 7 C 1.397851 0.000000 8 C 2.414656 1.390737 0.000000 9 H 3.406528 2.162302 1.084947 0.000000 10 H 2.158214 1.086655 2.150207 2.495483 0.000000 11 H 1.086821 2.158523 3.399817 4.308103 2.487787 12 H 2.156374 3.403646 3.874271 4.958965 4.302829 13 H 3.391960 3.876559 3.409319 4.296038 4.963205 14 O 5.003676 4.163609 2.772925 2.408213 4.804699 15 C 5.768461 5.647606 4.578997 4.887972 6.599910 16 C 6.009802 6.198970 5.355623 5.869985 7.213536 17 C 6.888507 7.112885 6.348470 6.833784 8.079094 18 C 7.485925 7.504470 6.654204 6.960252 8.374487 19 C 7.299113 7.061123 6.051031 6.158518 7.857621 20 C 6.478709 6.142205 5.002963 5.071547 6.967013 21 H 6.632717 6.073156 4.822047 4.661767 6.796988 22 H 8.010254 7.649081 6.625565 6.592943 8.349582 23 H 8.312037 8.367057 7.585378 7.885664 9.200807 24 H 7.336685 7.735944 7.104877 7.687526 8.719991 25 H 5.811163 6.190127 5.469204 6.117972 7.254132 26 O 6.484388 6.093658 4.816979 4.833845 6.956470 27 H 7.181740 6.908062 5.673081 5.755503 7.814035 28 H 5.080833 5.102784 4.121251 4.602191 6.122806 11 12 13 14 15 11 H 0.000000 12 H 2.484561 0.000000 13 H 4.285492 2.455337 0.000000 14 O 6.065626 5.761552 4.023986 0.000000 15 C 6.783603 5.376996 3.099263 3.245685 0.000000 16 C 6.923032 5.137713 3.026759 4.531128 1.398842 17 C 7.725683 5.974824 4.182513 5.569004 2.427643 18 C 8.345317 6.899650 5.130666 5.615284 2.803975 19 C 8.235960 7.084540 5.176708 4.641383 2.424583 20 C 7.490139 6.396551 4.300826 3.331439 1.402778 21 H 7.671790 6.861312 4.798303 2.742234 2.150066 22 H 8.932456 7.979526 6.154466 5.111239 3.407574 23 H 9.112093 7.686519 6.085603 6.625155 3.890709 24 H 8.082951 6.156124 4.616379 6.555308 3.409703 25 H 6.673124 4.628746 2.558528 4.940420 2.156742 26 O 7.559033 6.398507 4.043347 2.621419 2.438016 27 H 8.241472 6.853421 4.418972 3.549773 2.526234 28 H 6.090218 4.527790 2.121602 3.211199 2.149151 16 17 18 19 20 16 C 0.000000 17 C 1.396622 0.000000 18 C 2.416967 1.395082 0.000000 19 C 2.787316 2.416670 1.398003 0.000000 20 C 2.416519 2.793365 2.420293 1.393420 0.000000 21 H 3.395992 3.879311 3.409207 2.161056 1.086008 22 H 3.874111 3.402034 2.157692 1.086798 2.150728 23 H 3.402667 2.155728 1.086735 2.158502 3.404568 24 H 2.154756 1.086768 2.156972 3.403679 3.880111 25 H 1.088345 2.154465 3.401380 3.875613 3.404019 26 O 3.533355 4.694109 5.006036 4.301334 2.998868 27 H 3.370351 4.436367 4.798957 4.245097 3.120817 28 H 2.613619 4.007684 4.808091 4.572847 3.423189 21 22 23 24 25 21 H 0.000000 22 H 2.488598 0.000000 23 H 4.308048 2.486635 0.000000 24 H 4.966032 4.302762 2.486466 0.000000 25 H 4.294675 4.962406 4.299215 2.477103 0.000000 26 O 2.838732 5.003949 6.057769 5.593318 3.787905 27 H 3.163512 4.981270 5.806092 5.264741 3.598555 28 H 3.762262 5.531585 5.875173 4.683587 2.359281 26 27 28 26 O 0.000000 27 H 0.970016 0.000000 28 H 2.075174 2.358640 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638049 1.060045 -1.005504 2 6 0 0.560982 1.310411 -0.063520 3 6 0 1.693449 0.324354 -0.024969 4 6 0 1.758245 -0.832685 -0.816987 5 6 0 2.848198 -1.697168 -0.717983 6 6 0 3.888433 -1.415200 0.168686 7 6 0 3.834947 -0.265220 0.961574 8 6 0 2.746261 0.594843 0.865631 9 1 0 2.683291 1.492200 1.472174 10 1 0 4.642629 -0.042569 1.653597 11 1 0 4.738178 -2.088812 0.241915 12 1 0 2.884948 -2.590748 -1.334995 13 1 0 0.959913 -1.076597 -1.508965 14 8 0 0.559871 2.288113 0.661555 15 6 0 -1.645934 0.129107 -0.342229 16 6 0 -2.010942 -1.086641 -0.930008 17 6 0 -2.964502 -1.909168 -0.326083 18 6 0 -3.563739 -1.517572 0.871339 19 6 0 -3.208386 -0.300943 1.461212 20 6 0 -2.256123 0.519045 0.859188 21 1 0 -1.975519 1.467315 1.308031 22 1 0 -3.673957 0.007765 2.393453 23 1 0 -4.306951 -2.155186 1.342589 24 1 0 -3.241887 -2.849956 -0.794101 25 1 0 -1.553509 -1.390884 -1.869521 26 8 0 -1.199431 2.334275 -1.281268 27 1 0 -2.019433 2.176122 -1.774740 28 1 0 -0.278273 0.593012 -1.933815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8850142 0.3466419 0.2978460 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1002.7759885280 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007129 0.002181 -0.001579 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.145441337 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0095 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 -0.000350221 0.000312988 -0.000231341 2 6 0.002153723 -0.000104571 -0.000002487 3 6 -0.000545622 -0.000100590 -0.000005463 4 6 -0.000372698 -0.000091831 -0.000245926 5 6 0.000065697 0.000028315 0.000171502 6 6 0.000104114 0.000051604 -0.000110198 7 6 -0.000059519 -0.000028536 -0.000017271 8 6 -0.000240005 -0.000011375 -0.000032567 9 1 0.000001726 -0.000015690 0.000008224 10 1 -0.000026850 0.000020067 -0.000030344 11 1 0.000018796 -0.000013297 -0.000017778 12 1 0.000001732 -0.000021183 -0.000017444 13 1 -0.000154740 0.000016948 -0.000179124 14 8 -0.000900950 -0.000092825 0.000300904 15 6 0.000283778 -0.000052512 0.000123504 16 6 0.000102487 0.000002465 0.000129874 17 6 -0.000043619 -0.000064893 -0.000056096 18 6 0.000082311 -0.000007725 -0.000036466 19 6 -0.000074283 0.000053399 0.000041865 20 6 -0.000078858 -0.000063103 -0.000023095 21 1 -0.000006873 -0.000004467 -0.000004077 22 1 -0.000011081 0.000011200 -0.000023098 23 1 0.000022084 -0.000003587 0.000016058 24 1 0.000023035 -0.000009920 0.000014778 25 1 -0.000041719 0.000035301 -0.000040238 26 8 -0.000140027 0.000576851 0.000279458 27 1 -0.000186321 -0.000481769 -0.000143151 28 1 0.000373904 0.000058737 0.000129996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153723 RMS 0.000300461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001293862 RMS 0.000194619 Search for a local minimum. Step number 6 out of a maximum of 152 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 3 4 2 5 6 DE= -1.31D-04 DEPred=-1.24D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1213D-01 3.7964D-01 Trust test= 1.05D+00 RLast= 1.27D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00226 0.00352 0.00834 0.01048 0.01431 Eigenvalues --- 0.01722 0.02024 0.02093 0.02107 0.02114 Eigenvalues --- 0.02125 0.02126 0.02133 0.02136 0.02139 Eigenvalues --- 0.02144 0.02145 0.02148 0.02154 0.02156 Eigenvalues --- 0.02159 0.02171 0.03707 0.06060 0.06930 Eigenvalues --- 0.08148 0.15604 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16202 0.17583 0.19163 0.21989 Eigenvalues --- 0.21999 0.22003 0.22034 0.23310 0.23497 Eigenvalues --- 0.23791 0.24908 0.25319 0.27258 0.28146 Eigenvalues --- 0.29814 0.33593 0.35008 0.35165 0.35179 Eigenvalues --- 0.35183 0.35189 0.35197 0.35228 0.35244 Eigenvalues --- 0.35413 0.35450 0.36541 0.41728 0.41898 Eigenvalues --- 0.41912 0.42021 0.44783 0.45294 0.45562 Eigenvalues --- 0.45726 0.46088 0.46284 0.46480 0.46617 Eigenvalues --- 0.47003 0.51482 0.90542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.19409728D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09943 -0.09943 Iteration 1 RMS(Cart)= 0.02400729 RMS(Int)= 0.00019478 Iteration 2 RMS(Cart)= 0.00029287 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92003 -0.00015 0.00029 0.00007 0.00036 2.92040 R2 2.87984 0.00010 -0.00011 -0.00011 -0.00022 2.87962 R3 2.68238 0.00029 -0.00017 0.00089 0.00072 2.68310 R4 2.07811 0.00026 -0.00040 -0.00018 -0.00058 2.07753 R5 2.83854 -0.00129 0.00052 -0.00208 -0.00155 2.83699 R6 2.30022 0.00094 -0.00010 0.00027 0.00017 2.30039 R7 2.65251 -0.00036 -0.00009 -0.00120 -0.00129 2.65122 R8 2.65555 -0.00016 0.00012 -0.00012 -0.00001 2.65554 R9 2.63556 0.00007 -0.00001 0.00021 0.00020 2.63576 R10 2.04899 0.00016 0.00000 0.00055 0.00055 2.04954 R11 2.63735 -0.00002 0.00001 -0.00004 -0.00003 2.63732 R12 2.05324 0.00000 -0.00001 0.00000 -0.00002 2.05322 R13 2.64156 0.00021 -0.00002 0.00049 0.00048 2.64203 R14 2.05379 0.00000 -0.00001 0.00000 -0.00001 2.05378 R15 2.62811 0.00000 -0.00003 -0.00007 -0.00010 2.62802 R16 2.05348 -0.00003 0.00000 -0.00008 -0.00008 2.05340 R17 2.05025 0.00001 0.00002 0.00007 0.00009 2.05034 R18 2.64343 0.00002 -0.00010 -0.00015 -0.00025 2.64318 R19 2.65087 0.00007 0.00005 0.00040 0.00046 2.65132 R20 2.63923 0.00006 -0.00002 0.00010 0.00008 2.63931 R21 2.05667 0.00001 -0.00006 -0.00012 -0.00018 2.05650 R22 2.63632 -0.00003 0.00000 -0.00005 -0.00005 2.63627 R23 2.05369 0.00001 -0.00001 0.00002 0.00001 2.05371 R24 2.64184 0.00009 -0.00004 0.00014 0.00010 2.64195 R25 2.05363 0.00000 0.00000 0.00001 0.00001 2.05364 R26 2.63318 -0.00002 -0.00003 -0.00014 -0.00018 2.63301 R27 2.05375 -0.00001 0.00001 0.00000 0.00001 2.05377 R28 2.05226 0.00000 -0.00003 -0.00013 -0.00016 2.05210 R29 1.83306 0.00018 0.00030 0.00063 0.00093 1.83400 A1 1.92500 -0.00042 -0.00055 -0.00501 -0.00556 1.91944 A2 1.85445 -0.00001 0.00050 -0.00001 0.00049 1.85494 A3 1.90663 0.00007 0.00070 0.00108 0.00177 1.90840 A4 1.95128 0.00030 0.00009 0.00254 0.00262 1.95390 A5 1.90112 -0.00008 0.00044 -0.00034 0.00010 1.90122 A6 1.92478 0.00014 -0.00118 0.00173 0.00055 1.92533 A7 2.08783 -0.00028 0.00062 -0.00099 -0.00038 2.08744 A8 2.08584 -0.00004 -0.00067 -0.00057 -0.00125 2.08458 A9 2.10910 0.00032 0.00016 0.00159 0.00173 2.11083 A10 2.16693 -0.00086 0.00033 -0.00231 -0.00198 2.16495 A11 2.04289 0.00043 -0.00023 0.00094 0.00071 2.04360 A12 2.07337 0.00043 -0.00011 0.00137 0.00127 2.07464 A13 2.10245 -0.00013 0.00000 -0.00058 -0.00059 2.10187 A14 2.10778 -0.00011 0.00027 0.00002 0.00029 2.10807 A15 2.07291 0.00024 -0.00027 0.00058 0.00031 2.07322 A16 2.09713 -0.00007 0.00009 -0.00004 0.00005 2.09718 A17 2.08966 0.00002 -0.00011 -0.00027 -0.00039 2.08927 A18 2.09639 0.00005 0.00003 0.00031 0.00034 2.09673 A19 2.09215 0.00003 -0.00003 0.00011 0.00007 2.09223 A20 2.09480 -0.00003 0.00002 -0.00019 -0.00016 2.09464 A21 2.09624 0.00001 0.00001 0.00008 0.00009 2.09632 A22 2.09392 0.00002 -0.00009 0.00001 -0.00008 2.09384 A23 2.09595 0.00002 0.00006 0.00024 0.00030 2.09625 A24 2.09332 -0.00004 0.00003 -0.00025 -0.00022 2.09310 A25 2.10734 -0.00027 0.00014 -0.00087 -0.00073 2.10661 A26 2.06012 0.00014 0.00001 0.00056 0.00057 2.06068 A27 2.11573 0.00013 -0.00014 0.00030 0.00016 2.11589 A28 2.11836 -0.00003 0.00011 0.00039 0.00049 2.11885 A29 2.08362 0.00002 -0.00013 -0.00054 -0.00067 2.08295 A30 2.08055 0.00001 0.00005 0.00028 0.00033 2.08088 A31 2.10402 0.00000 -0.00005 -0.00019 -0.00025 2.10378 A32 2.08980 -0.00002 0.00005 0.00007 0.00012 2.08992 A33 2.08934 0.00002 0.00000 0.00011 0.00011 2.08945 A34 2.09337 0.00000 0.00003 0.00005 0.00008 2.09345 A35 2.09194 0.00000 -0.00001 0.00001 0.00000 2.09194 A36 2.09786 0.00000 -0.00002 -0.00006 -0.00008 2.09777 A37 2.09123 0.00000 0.00001 0.00006 0.00007 2.09130 A38 2.09586 -0.00001 0.00001 -0.00008 -0.00007 2.09579 A39 2.09609 0.00001 -0.00002 0.00001 -0.00001 2.09609 A40 2.09848 0.00002 -0.00003 0.00005 0.00003 2.09851 A41 2.09468 -0.00001 -0.00002 -0.00013 -0.00016 2.09452 A42 2.09002 -0.00001 0.00005 0.00008 0.00013 2.09015 A43 2.09869 -0.00002 -0.00001 -0.00025 -0.00027 2.09843 A44 2.07636 0.00002 -0.00014 -0.00057 -0.00072 2.07564 A45 2.10813 0.00000 0.00016 0.00083 0.00098 2.10912 A46 1.86168 0.00003 -0.00066 -0.00045 -0.00111 1.86057 D1 1.46634 -0.00015 0.00429 -0.00343 0.00085 1.46720 D2 -1.64432 -0.00019 0.00151 -0.00446 -0.00295 -1.64726 D3 -2.69892 -0.00003 0.00439 -0.00322 0.00117 -2.69775 D4 0.47360 -0.00007 0.00161 -0.00424 -0.00263 0.47097 D5 -0.62270 0.00016 0.00365 -0.00061 0.00303 -0.61967 D6 2.54983 0.00012 0.00086 -0.00164 -0.00077 2.54906 D7 -2.12125 0.00011 0.00258 0.03008 0.03265 -2.08860 D8 1.05965 0.00010 0.00159 0.02631 0.02789 1.08754 D9 2.10265 0.00021 0.00226 0.03175 0.03401 2.13666 D10 -0.99963 0.00020 0.00127 0.02797 0.02924 -0.97038 D11 -0.02888 -0.00010 0.00338 0.02814 0.03152 0.00264 D12 -3.13116 -0.00012 0.00238 0.02437 0.02675 -3.10441 D13 -3.01405 0.00046 0.00412 0.03748 0.04160 -2.97244 D14 -0.91305 0.00011 0.00382 0.03281 0.03663 -0.87642 D15 1.20486 0.00031 0.00362 0.03529 0.03892 1.24378 D16 0.01749 -0.00003 -0.00268 -0.00729 -0.00998 0.00750 D17 -3.12521 -0.00003 -0.00246 -0.00646 -0.00892 -3.13413 D18 3.12773 0.00001 0.00011 -0.00630 -0.00618 3.12154 D19 -0.01497 0.00000 0.00034 -0.00546 -0.00512 -0.02009 D20 -3.14107 -0.00001 0.00041 0.00119 0.00160 -3.13946 D21 -0.00983 0.00001 0.00062 0.00247 0.00309 -0.00674 D22 0.00165 0.00000 0.00018 0.00035 0.00053 0.00217 D23 3.13288 0.00001 0.00039 0.00162 0.00201 3.13489 D24 -3.13897 0.00001 -0.00027 -0.00051 -0.00078 -3.13975 D25 0.00155 0.00001 -0.00016 -0.00028 -0.00044 0.00111 D26 0.00158 0.00000 -0.00006 0.00028 0.00022 0.00180 D27 -3.14108 0.00000 0.00006 0.00050 0.00056 -3.14052 D28 -0.00397 0.00000 -0.00014 -0.00055 -0.00069 -0.00466 D29 3.13896 -0.00001 -0.00006 -0.00062 -0.00068 3.13828 D30 -3.13542 -0.00001 -0.00035 -0.00179 -0.00214 -3.13756 D31 0.00752 -0.00002 -0.00027 -0.00186 -0.00213 0.00538 D32 0.00306 0.00000 -0.00003 0.00013 0.00010 0.00316 D33 -3.13839 -0.00001 0.00009 -0.00004 0.00005 -3.13834 D34 -3.13987 0.00001 -0.00011 0.00020 0.00009 -3.13978 D35 0.00186 0.00000 0.00001 0.00003 0.00004 0.00190 D36 0.00015 0.00000 0.00015 0.00049 0.00064 0.00079 D37 3.14091 0.00001 0.00009 0.00052 0.00061 3.14151 D38 -3.14159 0.00001 0.00003 0.00066 0.00069 -3.14089 D39 -0.00083 0.00001 -0.00003 0.00069 0.00066 -0.00017 D40 -0.00248 0.00000 -0.00011 -0.00070 -0.00080 -0.00329 D41 3.14022 0.00000 -0.00022 -0.00093 -0.00115 3.13906 D42 3.13994 -0.00001 -0.00004 -0.00072 -0.00077 3.13918 D43 -0.00054 -0.00001 -0.00016 -0.00096 -0.00112 -0.00166 D44 -3.10984 -0.00002 -0.00086 -0.00382 -0.00468 -3.11452 D45 0.02389 -0.00004 -0.00121 -0.00512 -0.00633 0.01756 D46 -0.00749 -0.00001 0.00013 -0.00007 0.00006 -0.00744 D47 3.12624 -0.00003 -0.00023 -0.00137 -0.00159 3.12464 D48 3.10960 0.00001 0.00080 0.00300 0.00379 3.11340 D49 -0.03013 0.00002 0.00036 0.00210 0.00246 -0.02767 D50 0.00647 0.00000 -0.00017 -0.00070 -0.00087 0.00559 D51 -3.13327 0.00001 -0.00062 -0.00159 -0.00221 -3.13547 D52 0.00336 0.00000 0.00002 0.00022 0.00024 0.00360 D53 3.13835 0.00002 -0.00025 0.00038 0.00014 3.13849 D54 -3.13038 0.00002 0.00037 0.00152 0.00189 -3.12849 D55 0.00462 0.00003 0.00011 0.00168 0.00179 0.00641 D56 0.00187 0.00002 -0.00011 0.00038 0.00027 0.00214 D57 3.14019 0.00001 -0.00024 -0.00003 -0.00027 3.13992 D58 -3.13310 0.00000 0.00015 0.00022 0.00037 -3.13272 D59 0.00522 0.00000 0.00002 -0.00019 -0.00017 0.00505 D60 -0.00288 -0.00003 0.00007 -0.00115 -0.00109 -0.00397 D61 3.14045 -0.00002 0.00012 -0.00052 -0.00040 3.14005 D62 -3.14120 -0.00002 0.00019 -0.00074 -0.00054 3.14144 D63 0.00214 -0.00002 0.00025 -0.00011 0.00014 0.00228 D64 -0.00132 0.00002 0.00008 0.00131 0.00139 0.00007 D65 3.13838 0.00001 0.00053 0.00222 0.00275 3.14113 D66 3.13853 0.00001 0.00002 0.00069 0.00071 3.13924 D67 -0.00496 0.00000 0.00047 0.00160 0.00207 -0.00289 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.106248 0.001800 NO RMS Displacement 0.024013 0.001200 NO Predicted change in Energy=-3.040846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082192 -0.066265 0.036577 2 6 0 0.049223 -0.153252 1.579182 3 6 0 1.323599 -0.000629 2.357951 4 6 0 2.578124 0.230224 1.773837 5 6 0 3.715688 0.357794 2.570765 6 6 0 3.613377 0.262022 3.959321 7 6 0 2.367724 0.033868 4.551765 8 6 0 1.234185 -0.098032 3.756970 9 1 0 0.257876 -0.277731 4.194855 10 1 0 2.283766 -0.041423 5.632511 11 1 0 4.500843 0.364811 4.578197 12 1 0 4.681889 0.533350 2.105837 13 1 0 2.683803 0.304628 0.696993 14 8 0 -1.006693 -0.373122 2.143588 15 6 0 0.453775 -1.421216 -0.553410 16 6 0 1.596227 -1.583289 -1.343932 17 6 0 1.902382 -2.826362 -1.902241 18 6 0 1.062704 -3.917202 -1.676005 19 6 0 -0.084563 -3.760774 -0.892505 20 6 0 -0.388926 -2.521236 -0.333696 21 1 0 -1.277633 -2.388528 0.276074 22 1 0 -0.741570 -4.608218 -0.715509 23 1 0 1.298001 -4.885050 -2.110646 24 1 0 2.791354 -2.939184 -2.517121 25 1 0 2.247249 -0.731965 -1.532902 26 8 0 -1.213862 0.350646 -0.366371 27 1 0 -1.247425 0.257608 -1.331826 28 1 0 0.834088 0.674732 -0.270376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545408 0.000000 3 C 2.633283 1.501270 0.000000 4 C 3.055430 2.565206 1.402966 0.000000 5 C 4.450194 3.832411 2.428136 1.394784 0.000000 6 C 5.288191 4.305893 2.806502 2.418492 1.395610 7 C 5.061680 3.774481 2.429857 2.792796 2.417911 8 C 3.894794 2.479908 1.405252 2.418003 2.787959 9 H 4.167357 2.626933 2.141674 3.391592 3.872728 10 H 6.013487 4.629813 3.412671 3.879408 3.403537 11 H 6.351111 5.392532 3.893317 3.402852 2.155528 12 H 5.079230 4.712789 3.409810 2.151264 1.086518 13 H 2.709629 2.815834 2.168437 1.084572 2.139775 14 O 2.391512 1.217315 2.369592 3.653991 4.797667 15 C 1.523828 2.513831 3.354205 3.557554 4.854423 16 C 2.549405 3.603168 4.035230 3.738106 4.856416 17 C 3.832785 4.764454 5.144803 4.828343 5.782275 18 C 4.327130 5.078455 5.628536 5.603485 6.583993 19 C 3.813187 4.375083 5.165954 5.488838 6.587773 20 C 2.527041 3.075455 4.065854 4.562413 5.794184 21 H 2.701739 2.907765 4.099108 4.895714 6.143382 22 H 4.676918 5.073232 5.911088 6.373989 7.438281 23 H 5.413820 6.128964 6.620166 6.549348 7.432916 24 H 4.702616 5.662190 5.878413 5.338814 6.132784 25 H 2.755701 3.853737 4.065307 3.459741 4.492658 26 O 1.419838 2.373704 3.739524 4.355932 5.738231 27 H 1.935278 3.213109 4.504588 4.927546 6.314487 28 H 1.099383 2.173116 2.757506 2.723611 4.059083 6 7 8 9 10 6 C 0.000000 7 C 1.398104 0.000000 8 C 2.414776 1.390686 0.000000 9 H 3.406787 2.162391 1.084995 0.000000 10 H 2.158589 1.086614 2.149996 2.495381 0.000000 11 H 1.086816 2.158800 3.399955 4.308431 2.488380 12 H 2.156558 3.404028 3.874473 4.959207 4.303346 13 H 3.392449 3.877175 3.409837 4.296429 4.963781 14 O 5.004533 4.165531 2.774925 2.411624 4.807258 15 C 5.760306 5.642985 4.575940 4.887940 6.596842 16 C 5.966453 6.161951 5.325059 5.845838 7.177800 17 C 6.842772 7.074719 6.317985 6.809882 8.042004 18 C 7.465169 7.489936 6.643243 6.954171 8.362240 19 C 7.307384 7.074821 6.064024 6.174956 7.875175 20 C 6.495764 6.164041 5.023938 5.095041 6.992023 21 H 6.671859 6.118673 4.865412 4.708513 6.847181 22 H 8.033607 7.678597 6.651951 6.622967 8.384846 23 H 8.288415 8.350316 7.572881 7.878362 9.186346 24 H 7.271021 7.680341 7.061241 7.651958 8.664362 25 H 5.746202 6.133855 5.423182 6.080389 7.198703 26 O 6.482416 6.092304 4.816242 4.833803 6.955121 27 H 7.184961 6.909125 5.672805 5.752975 7.814136 28 H 5.077906 5.100568 4.120286 4.601901 6.120337 11 12 13 14 15 11 H 0.000000 12 H 2.484703 0.000000 13 H 4.285908 2.455504 0.000000 14 O 6.066698 5.760476 4.021411 0.000000 15 C 6.775105 5.363662 3.084651 3.241183 0.000000 16 C 6.877754 5.089438 2.985368 4.516912 1.398709 17 C 7.676696 5.922669 4.143637 5.554263 2.427394 18 C 8.322949 6.870825 5.107144 5.606442 2.803740 19 C 8.244694 7.081569 5.168931 4.641591 2.424525 20 C 7.507716 6.402732 4.299940 3.336610 1.403019 21 H 7.712323 6.884860 4.808662 2.760956 2.149770 22 H 8.957524 7.988092 6.153405 5.116714 3.407654 23 H 9.086246 7.654312 6.061026 6.615710 3.890481 24 H 8.011384 6.083120 4.567757 6.536975 3.409496 25 H 6.605084 4.557292 2.497505 4.922752 2.156622 26 O 7.556905 6.395707 4.040378 2.620430 2.440388 27 H 8.245147 6.859323 4.424124 3.540378 2.513655 28 H 6.086856 4.524594 2.119959 3.211495 2.148894 16 17 18 19 20 16 C 0.000000 17 C 1.396664 0.000000 18 C 2.417037 1.395053 0.000000 19 C 2.787522 2.416742 1.398057 0.000000 20 C 2.416847 2.793479 2.420278 1.393327 0.000000 21 H 3.395865 3.879336 3.409491 2.161492 1.085924 22 H 3.874326 3.402032 2.157651 1.086806 2.150729 23 H 3.402707 2.155668 1.086742 2.158553 3.404540 24 H 2.154798 1.086774 2.156902 3.403717 3.880233 25 H 1.088251 2.154493 3.401376 3.875711 3.404262 26 O 3.548567 4.707786 5.011229 4.296033 2.988192 27 H 3.387536 4.444944 4.783742 4.206262 3.074940 28 H 2.613816 4.007729 4.807693 4.572163 3.422569 21 22 23 24 25 21 H 0.000000 22 H 2.489503 0.000000 23 H 4.308474 2.486542 0.000000 24 H 4.966066 4.302677 2.486306 0.000000 25 H 4.294343 4.962510 4.299183 2.477207 0.000000 26 O 2.814227 4.993524 6.063370 5.611637 3.809479 27 H 3.096497 4.930720 5.790741 5.285465 3.637640 28 H 3.760523 5.530859 5.874775 4.683924 2.360040 26 27 28 26 O 0.000000 27 H 0.970508 0.000000 28 H 2.075656 2.373471 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639182 1.065450 -1.007405 2 6 0 0.555397 1.312575 -0.058618 3 6 0 1.688754 0.328742 -0.021426 4 6 0 1.750844 -0.828100 -0.812738 5 6 0 2.840656 -1.693085 -0.715101 6 6 0 3.883017 -1.410640 0.168889 7 6 0 3.831956 -0.259572 0.960805 8 6 0 2.743141 0.600472 0.866924 9 1 0 2.681302 1.498050 1.473343 10 1 0 4.641429 -0.036057 1.650388 11 1 0 4.732502 -2.084704 0.240856 12 1 0 2.875218 -2.587313 -1.331286 13 1 0 0.951429 -1.071189 -1.504216 14 8 0 0.549671 2.288571 0.668881 15 6 0 -1.643665 0.129171 -0.346764 16 6 0 -1.975603 -1.103748 -0.917830 17 6 0 -2.922649 -1.933678 -0.313685 18 6 0 -3.548472 -1.532199 0.866710 19 6 0 -3.226556 -0.298095 1.439356 20 6 0 -2.280204 0.528969 0.837906 21 1 0 -2.022980 1.489666 1.273941 22 1 0 -3.713319 0.018288 2.358110 23 1 0 -4.286828 -2.175556 1.337803 24 1 0 -3.174338 -2.888091 -0.768467 25 1 0 -1.498675 -1.415155 -1.845114 26 8 0 -1.201550 2.340403 -1.279758 27 1 0 -2.038519 2.180795 -1.744402 28 1 0 -0.276785 0.601897 -1.936076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8836427 0.3485529 0.2983429 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.3469496589 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000492 0.000887 -0.001531 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.145470121 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0095 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 -0.000674750 -0.000122220 -0.000099695 2 6 0.001365746 0.000610346 -0.000031783 3 6 -0.000965808 -0.000323593 0.000100506 4 6 0.000201903 0.000163971 -0.000290991 5 6 0.000068996 0.000038703 0.000108661 6 6 -0.000002178 0.000014633 -0.000083021 7 6 0.000036828 -0.000006416 -0.000076067 8 6 -0.000101750 -0.000042246 -0.000038793 9 1 0.000017152 0.000002442 -0.000046674 10 1 0.000021219 0.000010152 0.000000106 11 1 0.000006934 -0.000005601 0.000000476 12 1 0.000035298 0.000001813 0.000034127 13 1 -0.000123650 -0.000041034 0.000205601 14 8 -0.000543630 -0.000224903 0.000473334 15 6 -0.000012505 -0.000054943 -0.000164172 16 6 0.000013978 -0.000189740 -0.000124548 17 6 -0.000003262 0.000023817 0.000006651 18 6 -0.000003253 -0.000038375 -0.000061876 19 6 -0.000009338 -0.000068152 0.000031492 20 6 0.000132192 0.000166428 0.000006782 21 1 -0.000073351 -0.000024775 -0.000004567 22 1 -0.000006471 0.000017559 -0.000001563 23 1 0.000012707 0.000003223 0.000021579 24 1 0.000010512 -0.000000441 0.000008336 25 1 -0.000032025 0.000000089 -0.000099962 26 8 0.000449924 0.000023803 -0.000292786 27 1 -0.000205693 -0.000168020 0.000297509 28 1 0.000384276 0.000233479 0.000121336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365746 RMS 0.000254048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753535 RMS 0.000146402 Search for a local minimum. Step number 7 out of a maximum of 152 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 3 4 2 5 6 7 DE= -2.88D-05 DEPred=-3.04D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 3.5676D-01 3.0937D-01 Trust test= 9.47D-01 RLast= 1.03D-01 DXMaxT set to 3.09D-01 ITU= 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00164 0.00505 0.00679 0.01031 0.01437 Eigenvalues --- 0.01725 0.02024 0.02094 0.02107 0.02113 Eigenvalues --- 0.02121 0.02125 0.02130 0.02135 0.02140 Eigenvalues --- 0.02143 0.02146 0.02148 0.02154 0.02156 Eigenvalues --- 0.02159 0.02171 0.03719 0.06148 0.06929 Eigenvalues --- 0.08126 0.15448 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16020 0.16569 0.17665 0.19344 0.21983 Eigenvalues --- 0.22000 0.22004 0.22080 0.22613 0.23519 Eigenvalues --- 0.23801 0.24933 0.25866 0.27539 0.29082 Eigenvalues --- 0.30211 0.33502 0.35001 0.35172 0.35179 Eigenvalues --- 0.35183 0.35189 0.35197 0.35230 0.35242 Eigenvalues --- 0.35415 0.35801 0.36325 0.41659 0.41896 Eigenvalues --- 0.41981 0.42075 0.45103 0.45423 0.45569 Eigenvalues --- 0.45797 0.46117 0.46292 0.46454 0.46619 Eigenvalues --- 0.47033 0.52803 0.89308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.56692022D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92039 0.19867 -0.11906 Iteration 1 RMS(Cart)= 0.02252858 RMS(Int)= 0.00011332 Iteration 2 RMS(Cart)= 0.00020337 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92040 0.00035 0.00032 0.00144 0.00176 2.92216 R2 2.87962 0.00031 -0.00011 0.00061 0.00050 2.88011 R3 2.68310 -0.00027 -0.00026 -0.00034 -0.00060 2.68250 R4 2.07753 0.00039 -0.00044 0.00052 0.00009 2.07762 R5 2.83699 -0.00075 0.00075 -0.00266 -0.00191 2.83508 R6 2.30039 0.00073 -0.00013 0.00078 0.00065 2.30104 R7 2.65122 0.00019 -0.00001 -0.00022 -0.00023 2.65099 R8 2.65554 -0.00013 0.00014 -0.00019 -0.00005 2.65549 R9 2.63576 0.00009 -0.00003 0.00027 0.00024 2.63600 R10 2.04954 -0.00022 -0.00004 -0.00023 -0.00027 2.04928 R11 2.63732 -0.00010 0.00002 -0.00022 -0.00020 2.63712 R12 2.05322 0.00002 -0.00001 0.00003 0.00001 2.05324 R13 2.64203 0.00001 -0.00006 0.00023 0.00018 2.64221 R14 2.05378 0.00000 -0.00001 0.00000 -0.00001 2.05378 R15 2.62802 0.00004 -0.00003 0.00001 -0.00002 2.62799 R16 2.05340 0.00000 0.00001 -0.00004 -0.00003 2.05337 R17 2.05034 -0.00003 0.00002 -0.00005 -0.00004 2.05031 R18 2.64318 0.00016 -0.00010 0.00010 0.00000 2.64318 R19 2.65132 -0.00007 0.00003 0.00010 0.00013 2.65145 R20 2.63931 0.00000 -0.00003 0.00001 -0.00002 2.63930 R21 2.05650 0.00000 -0.00006 -0.00009 -0.00014 2.05635 R22 2.63627 -0.00001 0.00000 -0.00002 -0.00002 2.63625 R23 2.05371 0.00000 -0.00001 0.00001 0.00000 2.05371 R24 2.64195 0.00001 -0.00005 0.00006 0.00001 2.64195 R25 2.05364 -0.00001 0.00000 -0.00001 -0.00001 2.05363 R26 2.63301 0.00006 -0.00003 0.00000 -0.00003 2.63298 R27 2.05377 -0.00001 0.00001 -0.00002 0.00000 2.05376 R28 2.05210 0.00005 -0.00002 0.00003 0.00000 2.05210 R29 1.83400 -0.00027 0.00028 0.00011 0.00039 1.83439 A1 1.91944 0.00026 -0.00022 -0.00222 -0.00244 1.91700 A2 1.85494 -0.00013 0.00056 0.00025 0.00081 1.85575 A3 1.90840 -0.00010 0.00069 0.00097 0.00167 1.91007 A4 1.95390 -0.00021 -0.00010 0.00018 0.00008 1.95398 A5 1.90122 0.00003 0.00052 0.00058 0.00111 1.90233 A6 1.92533 0.00015 -0.00145 0.00023 -0.00122 1.92410 A7 2.08744 0.00054 0.00078 0.00164 0.00240 2.08985 A8 2.08458 -0.00009 -0.00070 -0.00121 -0.00193 2.08265 A9 2.11083 -0.00045 0.00005 -0.00058 -0.00055 2.11029 A10 2.16495 -0.00004 0.00056 -0.00117 -0.00062 2.16433 A11 2.04360 0.00002 -0.00033 0.00052 0.00019 2.04378 A12 2.07464 0.00002 -0.00023 0.00066 0.00043 2.07507 A13 2.10187 0.00001 0.00004 -0.00020 -0.00016 2.10171 A14 2.10807 -0.00011 0.00030 -0.00038 -0.00008 2.10799 A15 2.07322 0.00010 -0.00034 0.00059 0.00024 2.07346 A16 2.09718 -0.00006 0.00010 -0.00021 -0.00010 2.09707 A17 2.08927 0.00008 -0.00011 0.00019 0.00009 2.08936 A18 2.09673 -0.00002 0.00001 0.00001 0.00002 2.09675 A19 2.09223 0.00003 -0.00004 0.00014 0.00010 2.09233 A20 2.09464 -0.00001 0.00004 -0.00013 -0.00009 2.09455 A21 2.09632 -0.00001 0.00000 -0.00001 -0.00001 2.09631 A22 2.09384 0.00008 -0.00010 0.00019 0.00009 2.09393 A23 2.09625 -0.00006 0.00005 -0.00010 -0.00005 2.09620 A24 2.09310 -0.00002 0.00005 -0.00009 -0.00004 2.09306 A25 2.10661 -0.00006 0.00022 -0.00059 -0.00036 2.10625 A26 2.06068 -0.00001 -0.00004 0.00021 0.00017 2.06085 A27 2.11589 0.00007 -0.00019 0.00038 0.00019 2.11609 A28 2.11885 0.00036 0.00009 0.00130 0.00139 2.12024 A29 2.08295 -0.00024 -0.00010 -0.00108 -0.00118 2.08176 A30 2.08088 -0.00012 0.00004 -0.00017 -0.00013 2.08075 A31 2.10378 0.00005 -0.00005 0.00003 -0.00002 2.10376 A32 2.08992 0.00001 0.00006 0.00016 0.00021 2.09014 A33 2.08945 -0.00006 -0.00001 -0.00020 -0.00022 2.08923 A34 2.09345 0.00002 0.00003 0.00012 0.00015 2.09360 A35 2.09194 -0.00001 -0.00001 -0.00008 -0.00009 2.09185 A36 2.09777 -0.00001 -0.00002 -0.00004 -0.00006 2.09772 A37 2.09130 -0.00004 0.00001 -0.00012 -0.00011 2.09119 A38 2.09579 0.00002 0.00002 0.00003 0.00005 2.09584 A39 2.09609 0.00002 -0.00003 0.00008 0.00006 2.09615 A40 2.09851 0.00001 -0.00003 0.00003 -0.00001 2.09850 A41 2.09452 0.00001 -0.00002 -0.00002 -0.00003 2.09449 A42 2.09015 -0.00002 0.00005 -0.00001 0.00004 2.09019 A43 2.09843 0.00008 0.00001 0.00010 0.00011 2.09854 A44 2.07564 0.00000 -0.00012 -0.00025 -0.00037 2.07527 A45 2.10912 -0.00008 0.00011 0.00015 0.00026 2.10938 A46 1.86057 0.00025 -0.00070 0.00067 -0.00003 1.86054 D1 1.46720 0.00014 0.00507 0.01817 0.02324 1.49043 D2 -1.64726 0.00021 0.00204 0.02417 0.02622 -1.62105 D3 -2.69775 -0.00004 0.00516 0.01729 0.02245 -2.67531 D4 0.47097 0.00003 0.00214 0.02329 0.02543 0.49640 D5 -0.61967 0.00001 0.00412 0.01822 0.02234 -0.59733 D6 2.54906 0.00008 0.00110 0.02421 0.02532 2.57438 D7 -2.08860 -0.00015 0.00049 0.00224 0.00273 -2.08587 D8 1.08754 -0.00012 -0.00032 0.00047 0.00015 1.08769 D9 2.13666 -0.00002 0.00000 0.00325 0.00325 2.13991 D10 -0.97038 0.00000 -0.00081 0.00148 0.00067 -0.96972 D11 0.00264 -0.00009 0.00153 0.00244 0.00398 0.00661 D12 -3.10441 -0.00007 0.00073 0.00067 0.00139 -3.10301 D13 -2.97244 0.00007 0.00163 0.02993 0.03155 -2.94089 D14 -0.87642 0.00019 0.00166 0.02748 0.02914 -0.84728 D15 1.24378 0.00019 0.00124 0.02851 0.02975 1.27353 D16 0.00750 0.00014 -0.00242 0.00712 0.00470 0.01220 D17 -3.13413 0.00010 -0.00223 0.00623 0.00399 -3.13014 D18 3.12154 0.00008 0.00062 0.00102 0.00165 3.12319 D19 -0.02009 0.00004 0.00081 0.00013 0.00095 -0.01915 D20 -3.13946 -0.00004 0.00036 -0.00055 -0.00019 -3.13965 D21 -0.00674 -0.00003 0.00050 0.00016 0.00066 -0.00608 D22 0.00217 0.00000 0.00017 0.00036 0.00053 0.00270 D23 3.13489 0.00001 0.00031 0.00107 0.00138 3.13627 D24 -3.13975 0.00003 -0.00027 0.00062 0.00036 -3.13940 D25 0.00111 0.00003 -0.00016 0.00077 0.00061 0.00172 D26 0.00180 -0.00001 -0.00009 -0.00023 -0.00031 0.00149 D27 -3.14052 -0.00001 0.00002 -0.00008 -0.00006 -3.14058 D28 -0.00466 0.00001 -0.00011 -0.00025 -0.00036 -0.00502 D29 3.13828 0.00000 -0.00002 -0.00039 -0.00041 3.13788 D30 -3.13756 0.00000 -0.00024 -0.00095 -0.00119 -3.13875 D31 0.00538 -0.00001 -0.00015 -0.00108 -0.00124 0.00415 D32 0.00316 -0.00001 -0.00004 0.00000 -0.00004 0.00312 D33 -3.13834 -0.00001 0.00010 -0.00012 -0.00002 -3.13836 D34 -3.13978 0.00000 -0.00014 0.00014 0.00001 -3.13978 D35 0.00190 0.00000 0.00001 0.00002 0.00002 0.00192 D36 0.00079 0.00000 0.00013 0.00013 0.00026 0.00105 D37 3.14151 0.00001 0.00005 0.00051 0.00057 -3.14111 D38 -3.14089 0.00000 -0.00001 0.00026 0.00024 -3.14065 D39 -0.00017 0.00001 -0.00009 0.00064 0.00055 0.00038 D40 -0.00329 0.00001 -0.00006 -0.00002 -0.00008 -0.00337 D41 3.13906 0.00001 -0.00018 -0.00017 -0.00034 3.13872 D42 3.13918 0.00000 0.00001 -0.00040 -0.00039 3.13879 D43 -0.00166 0.00000 -0.00010 -0.00055 -0.00065 -0.00231 D44 -3.11452 -0.00001 -0.00066 -0.00277 -0.00343 -3.11795 D45 0.01756 -0.00004 -0.00095 -0.00475 -0.00570 0.01186 D46 -0.00744 -0.00003 0.00015 -0.00101 -0.00087 -0.00830 D47 3.12464 -0.00006 -0.00014 -0.00300 -0.00314 3.12150 D48 3.11340 0.00002 0.00065 0.00250 0.00315 3.11655 D49 -0.02767 0.00002 0.00023 0.00172 0.00195 -0.02572 D50 0.00559 0.00004 -0.00014 0.00074 0.00060 0.00619 D51 -3.13547 0.00003 -0.00056 -0.00004 -0.00060 -3.13608 D52 0.00360 0.00001 0.00000 0.00042 0.00042 0.00402 D53 3.13849 0.00001 -0.00031 0.00037 0.00006 3.13855 D54 -3.12849 0.00004 0.00029 0.00241 0.00270 -3.12579 D55 0.00641 0.00004 -0.00001 0.00235 0.00233 0.00874 D56 0.00214 0.00001 -0.00016 0.00045 0.00029 0.00244 D57 3.13992 0.00001 -0.00027 0.00032 0.00006 3.13997 D58 -3.13272 0.00001 0.00015 0.00051 0.00066 -3.13207 D59 0.00505 0.00001 0.00004 0.00038 0.00042 0.00547 D60 -0.00397 -0.00001 0.00016 -0.00072 -0.00056 -0.00453 D61 3.14005 -0.00001 0.00018 -0.00071 -0.00054 3.13951 D62 3.14144 -0.00001 0.00027 -0.00060 -0.00032 3.14112 D63 0.00228 -0.00001 0.00028 -0.00059 -0.00030 0.00198 D64 0.00007 -0.00001 -0.00002 0.00012 0.00011 0.00018 D65 3.14113 -0.00001 0.00041 0.00092 0.00134 -3.14072 D66 3.13924 -0.00001 -0.00003 0.00011 0.00009 3.13933 D67 -0.00289 0.00000 0.00040 0.00091 0.00131 -0.00157 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.107824 0.001800 NO RMS Displacement 0.022528 0.001200 NO Predicted change in Energy=-1.641943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096211 -0.069863 0.035297 2 6 0 0.063151 -0.166241 1.578277 3 6 0 1.331923 -0.000823 2.361629 4 6 0 2.583585 0.256376 1.782694 5 6 0 3.717202 0.394767 2.583659 6 6 0 3.613148 0.284012 3.970864 7 6 0 2.369924 0.030008 4.558089 8 6 0 1.240489 -0.112933 3.759389 9 1 0 0.266253 -0.312940 4.193016 10 1 0 2.284691 -0.056469 5.637882 11 1 0 4.497395 0.395235 4.592872 12 1 0 4.681535 0.590408 2.122872 13 1 0 2.690048 0.343877 0.707056 14 8 0 -0.990824 -0.407417 2.138332 15 6 0 0.455399 -1.426119 -0.560021 16 6 0 1.597700 -1.598250 -1.348629 17 6 0 1.893038 -2.843622 -1.907619 18 6 0 1.042477 -3.926637 -1.684531 19 6 0 -0.105146 -3.759917 -0.903672 20 6 0 -0.398598 -2.518199 -0.343905 21 1 0 -1.286752 -2.377550 0.264893 22 1 0 -0.770927 -4.601072 -0.729498 23 1 0 1.269468 -4.896219 -2.119711 24 1 0 2.782070 -2.964208 -2.520938 25 1 0 2.256074 -0.752659 -1.537427 26 8 0 -1.195864 0.360242 -0.365439 27 1 0 -1.239969 0.245891 -1.328385 28 1 0 0.853695 0.666524 -0.269162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546340 0.000000 3 C 2.635065 1.500261 0.000000 4 C 3.057264 2.563782 1.402846 0.000000 5 C 4.452147 3.831137 2.428034 1.394914 0.000000 6 C 5.289873 4.304611 2.806200 2.418439 1.395504 7 C 5.063140 3.773459 2.429575 2.792796 2.417970 8 C 3.896163 2.479157 1.405227 2.418186 2.788227 9 H 4.168288 2.626715 2.141740 3.391726 3.872974 10 H 6.014863 4.629005 3.412433 3.879392 3.403524 11 H 6.352813 5.391249 3.893010 3.402800 2.155374 12 H 5.081252 4.711536 3.409760 2.151439 1.086525 13 H 2.711168 2.814220 2.168164 1.084430 2.139924 14 O 2.391305 1.217658 2.368614 3.652876 4.796595 15 C 1.524090 2.512662 3.366868 3.584451 4.882388 16 C 2.550625 3.601703 4.048261 3.770516 4.891553 17 C 3.833700 4.761126 5.159732 4.868805 5.829779 18 C 4.327578 5.074009 5.645105 5.647501 6.636726 19 C 3.812965 4.370686 5.182484 5.529598 6.635753 20 C 2.526456 3.072410 4.080661 4.595009 5.830593 21 H 2.700133 2.904669 4.111276 4.921463 6.172680 22 H 4.676397 5.068455 5.927844 6.415502 7.488573 23 H 5.414269 6.123970 6.637108 6.595825 7.490502 24 H 4.703766 5.659037 5.892710 5.378923 6.181755 25 H 2.757659 3.854920 4.077003 3.485488 4.520491 26 O 1.419520 2.374939 3.735903 4.348505 5.730322 27 H 1.935125 3.211956 4.504631 4.929350 6.316629 28 H 1.099429 2.175199 2.755924 2.714933 4.051187 6 7 8 9 10 6 C 0.000000 7 C 1.398198 0.000000 8 C 2.414912 1.390674 0.000000 9 H 3.406965 2.162480 1.084975 0.000000 10 H 2.158628 1.086598 2.149949 2.495497 0.000000 11 H 1.086811 2.158874 3.400054 4.308592 2.488401 12 H 2.156479 3.404097 3.874748 4.959461 4.303325 13 H 3.392365 3.877041 3.409785 4.296290 4.963631 14 O 5.003279 4.164275 2.773681 2.410580 4.806143 15 C 5.781423 5.655153 4.582372 4.885316 6.605774 16 C 5.991823 6.175505 5.331568 5.842482 7.187515 17 C 6.877313 7.091583 6.324356 6.802098 8.053335 18 C 7.504759 7.509158 6.649799 6.943118 8.374905 19 C 7.344397 7.093682 6.070862 6.164074 7.887887 20 C 6.524088 6.179613 5.030799 5.088109 7.002994 21 H 6.695308 6.131814 4.871031 4.701552 6.856503 22 H 8.073262 7.698728 6.658776 6.610217 8.398437 23 H 8.332030 8.370885 7.579214 7.865329 9.199679 24 H 7.306512 7.697260 7.067443 7.644327 8.675752 25 H 5.766941 6.146612 5.431108 6.082000 7.209061 26 O 6.475795 6.088104 4.813929 4.834302 6.951818 27 H 7.185836 6.908582 5.671585 5.750380 7.813036 28 H 5.073334 5.099653 4.121455 4.606026 6.120755 11 12 13 14 15 11 H 0.000000 12 H 2.484533 0.000000 13 H 4.285873 2.455877 0.000000 14 O 6.065440 5.759474 4.020175 0.000000 15 C 6.797601 5.396714 3.119620 3.226519 0.000000 16 C 6.905335 5.133378 3.031653 4.503047 1.398708 17 C 7.715521 5.984408 4.199036 5.533667 2.427373 18 C 8.367845 6.938498 5.164443 5.579740 2.803885 19 C 8.286174 7.141261 5.220027 4.612750 2.424648 20 C 7.538609 6.446408 4.340016 3.311742 1.403088 21 H 7.737965 6.919632 4.839071 2.734734 2.149603 22 H 9.002551 8.050889 6.204398 5.085228 3.407773 23 H 9.136617 7.729475 6.121051 6.587047 3.890621 24 H 8.051987 6.148840 4.622969 6.517722 3.409444 25 H 6.627349 4.591784 2.535435 4.916578 2.156688 26 O 7.549786 6.386586 4.031231 2.626825 2.440413 27 H 8.246269 6.862512 4.426924 3.536525 2.502053 28 H 6.081902 4.514419 2.104590 3.217394 2.149975 16 17 18 19 20 16 C 0.000000 17 C 1.396656 0.000000 18 C 2.417124 1.395042 0.000000 19 C 2.787558 2.416660 1.398061 0.000000 20 C 2.416813 2.793331 2.420263 1.393311 0.000000 21 H 3.395707 3.879187 3.409580 2.161637 1.085926 22 H 3.874359 3.401956 2.157634 1.086803 2.150737 23 H 3.402779 2.155684 1.086736 2.158587 3.404542 24 H 2.154735 1.086775 2.156857 3.403633 3.880083 25 H 1.088175 2.154290 3.401263 3.875643 3.404249 26 O 3.550543 4.710030 5.012734 4.295937 2.986892 27 H 3.384321 4.438055 4.769317 4.185057 3.052425 28 H 2.616867 4.010723 4.809993 4.573331 3.422906 21 22 23 24 25 21 H 0.000000 22 H 2.489767 0.000000 23 H 4.308630 2.486567 0.000000 24 H 4.965917 4.302600 2.486285 0.000000 25 H 4.294211 4.962435 4.299015 2.476876 0.000000 26 O 2.810887 4.992769 6.065123 5.614455 3.811559 27 H 3.069717 4.906293 5.776224 5.282397 3.641856 28 H 3.759403 5.531624 5.877202 4.687359 2.364158 26 27 28 26 O 0.000000 27 H 0.970715 0.000000 28 H 2.074552 2.383760 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636136 1.045627 -1.017190 2 6 0 0.551360 1.297689 -0.059335 3 6 0 1.694237 0.326603 -0.019224 4 6 0 1.776195 -0.822183 -0.820192 5 6 0 2.874344 -1.676430 -0.719621 6 6 0 3.905072 -1.390546 0.176650 7 6 0 3.834213 -0.246941 0.977963 8 6 0 2.737114 0.602191 0.881398 9 1 0 2.659700 1.493590 1.495064 10 1 0 4.634960 -0.020627 1.676736 11 1 0 4.761006 -2.056142 0.250927 12 1 0 2.924366 -2.564878 -1.343075 13 1 0 0.986504 -1.066875 -1.521978 14 8 0 0.529022 2.268133 0.675804 15 6 0 -1.649864 0.121992 -0.352280 16 6 0 -1.981664 -1.118418 -0.906965 17 6 0 -2.934183 -1.937013 -0.296016 18 6 0 -3.566111 -1.516563 0.874467 19 6 0 -3.244984 -0.274546 1.430208 20 6 0 -2.292966 0.541116 0.822203 21 1 0 -2.035208 1.507315 1.245587 22 1 0 -3.736814 0.056893 2.340919 23 1 0 -4.308674 -2.151179 1.350763 24 1 0 -3.185597 -2.897440 -0.738114 25 1 0 -1.502010 -1.443889 -1.827902 26 8 0 -1.190429 2.319362 -1.309410 27 1 0 -2.037804 2.157589 -1.754463 28 1 0 -0.268936 0.570223 -1.938004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8899860 0.3456079 0.2975333 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1002.8652900708 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003086 0.001267 -0.000769 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.145484003 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0095 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 -0.000167429 -0.000147764 -0.000037972 2 6 0.000549790 0.000344206 -0.000292365 3 6 -0.000777133 -0.000195226 -0.000015243 4 6 0.000381880 0.000141405 -0.000090793 5 6 0.000031678 0.000006436 -0.000020256 6 6 -0.000021870 0.000005149 -0.000032636 7 6 0.000018618 0.000010568 -0.000092127 8 6 0.000039218 -0.000063831 0.000077786 9 1 0.000016754 0.000022095 -0.000061997 10 1 0.000027845 -0.000010569 0.000009521 11 1 0.000000507 0.000002507 0.000011773 12 1 0.000024063 0.000017608 0.000036393 13 1 -0.000081836 -0.000061652 0.000063928 14 8 -0.000370572 -0.000032762 0.000386593 15 6 -0.000036320 -0.000009421 0.000080419 16 6 0.000005181 0.000006286 -0.000168565 17 6 -0.000033539 0.000024301 -0.000037022 18 6 -0.000012700 -0.000030998 -0.000031848 19 6 -0.000021722 -0.000065869 -0.000013475 20 6 0.000095135 0.000087225 0.000011310 21 1 -0.000027151 -0.000059350 0.000005603 22 1 -0.000007807 0.000018025 0.000009693 23 1 0.000017567 -0.000000802 0.000019579 24 1 0.000009854 0.000009023 0.000008455 25 1 0.000073573 0.000025014 0.000080293 26 8 0.000134695 -0.000103582 -0.000494104 27 1 -0.000208514 0.000014981 0.000524718 28 1 0.000340237 0.000046996 0.000062342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777133 RMS 0.000172632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511599 RMS 0.000103970 Search for a local minimum. Step number 8 out of a maximum of 152 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 3 4 2 5 6 7 8 DE= -1.39D-05 DEPred=-1.64D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 5.2030D-01 2.4103D-01 Trust test= 8.45D-01 RLast= 8.03D-02 DXMaxT set to 3.09D-01 ITU= 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00212 0.00469 0.00600 0.00987 0.01428 Eigenvalues --- 0.01720 0.02021 0.02093 0.02108 0.02114 Eigenvalues --- 0.02124 0.02126 0.02133 0.02137 0.02140 Eigenvalues --- 0.02145 0.02147 0.02148 0.02155 0.02156 Eigenvalues --- 0.02171 0.02257 0.03664 0.06228 0.06903 Eigenvalues --- 0.08115 0.15517 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16043 0.16656 0.17777 0.20642 0.21861 Eigenvalues --- 0.22000 0.22005 0.22033 0.22372 0.23531 Eigenvalues --- 0.23813 0.25621 0.25742 0.27555 0.29155 Eigenvalues --- 0.30046 0.33505 0.34877 0.35110 0.35177 Eigenvalues --- 0.35180 0.35188 0.35196 0.35198 0.35231 Eigenvalues --- 0.35256 0.35431 0.35930 0.41768 0.41895 Eigenvalues --- 0.41973 0.42314 0.45170 0.45449 0.45679 Eigenvalues --- 0.45797 0.46114 0.46285 0.46449 0.46591 Eigenvalues --- 0.47010 0.53859 0.88083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.80627108D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07856 0.01465 -0.17157 0.07836 Iteration 1 RMS(Cart)= 0.00612013 RMS(Int)= 0.00001642 Iteration 2 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92216 -0.00002 -0.00006 0.00046 0.00041 2.92257 R2 2.88011 0.00003 0.00010 0.00012 0.00023 2.88034 R3 2.68250 0.00003 0.00015 -0.00037 -0.00022 2.68228 R4 2.07762 0.00025 0.00027 0.00036 0.00063 2.07825 R5 2.83508 -0.00037 -0.00071 -0.00075 -0.00146 2.83362 R6 2.30104 0.00050 0.00015 0.00059 0.00074 2.30178 R7 2.65099 0.00034 -0.00006 0.00075 0.00069 2.65168 R8 2.65549 -0.00004 -0.00010 0.00005 -0.00004 2.65545 R9 2.63600 0.00001 0.00004 0.00003 0.00007 2.63607 R10 2.04928 -0.00008 0.00003 -0.00032 -0.00030 2.04898 R11 2.63712 -0.00005 -0.00003 -0.00012 -0.00015 2.63697 R12 2.05324 0.00001 0.00001 0.00001 0.00002 2.05325 R13 2.64221 -0.00001 0.00007 -0.00009 -0.00002 2.64220 R14 2.05378 0.00001 0.00000 0.00001 0.00002 2.05379 R15 2.62799 0.00001 0.00001 -0.00002 -0.00001 2.62799 R16 2.05337 0.00001 -0.00001 0.00003 0.00002 2.05339 R17 2.05031 -0.00004 -0.00001 -0.00011 -0.00012 2.05018 R18 2.64318 0.00010 0.00006 0.00013 0.00018 2.64336 R19 2.65145 -0.00002 0.00001 -0.00002 -0.00001 2.65145 R20 2.63930 0.00000 0.00002 -0.00004 -0.00002 2.63928 R21 2.05635 0.00005 0.00002 0.00007 0.00009 2.05644 R22 2.63625 0.00003 -0.00001 0.00005 0.00005 2.63629 R23 2.05371 0.00000 0.00001 0.00000 0.00001 2.05371 R24 2.64195 0.00002 0.00004 0.00000 0.00004 2.64199 R25 2.05363 0.00000 0.00000 -0.00001 -0.00001 2.05362 R26 2.63298 0.00005 0.00001 0.00009 0.00010 2.63308 R27 2.05376 -0.00001 -0.00001 -0.00001 -0.00002 2.05374 R28 2.05210 0.00002 0.00001 0.00004 0.00005 2.05215 R29 1.83439 -0.00051 -0.00012 -0.00062 -0.00074 1.83365 A1 1.91700 0.00030 -0.00028 0.00082 0.00054 1.91755 A2 1.85575 -0.00026 -0.00028 -0.00055 -0.00084 1.85491 A3 1.91007 -0.00008 -0.00025 -0.00015 -0.00040 1.90966 A4 1.95398 0.00002 0.00018 0.00006 0.00024 1.95422 A5 1.90233 -0.00018 -0.00025 -0.00065 -0.00091 1.90142 A6 1.92410 0.00021 0.00088 0.00049 0.00137 1.92547 A7 2.08985 -0.00001 -0.00034 0.00125 0.00092 2.09077 A8 2.08265 0.00020 0.00026 -0.00037 -0.00010 2.08255 A9 2.11029 -0.00019 -0.00001 -0.00084 -0.00083 2.10945 A10 2.16433 -0.00002 -0.00050 0.00031 -0.00018 2.16415 A11 2.04378 0.00011 0.00026 0.00014 0.00040 2.04418 A12 2.07507 -0.00009 0.00024 -0.00046 -0.00022 2.07485 A13 2.10171 0.00005 -0.00006 0.00030 0.00024 2.10195 A14 2.10799 -0.00011 -0.00019 -0.00043 -0.00063 2.10736 A15 2.07346 0.00006 0.00026 0.00013 0.00039 2.07385 A16 2.09707 -0.00006 -0.00007 -0.00019 -0.00026 2.09682 A17 2.08936 0.00007 0.00006 0.00034 0.00040 2.08976 A18 2.09675 -0.00002 0.00001 -0.00015 -0.00014 2.09661 A19 2.09233 0.00003 0.00004 0.00005 0.00009 2.09242 A20 2.09455 0.00000 -0.00004 0.00006 0.00002 2.09457 A21 2.09631 -0.00003 0.00000 -0.00012 -0.00012 2.09620 A22 2.09393 0.00008 0.00007 0.00020 0.00027 2.09420 A23 2.09620 -0.00006 -0.00002 -0.00026 -0.00029 2.09591 A24 2.09306 -0.00002 -0.00005 0.00006 0.00002 2.09308 A25 2.10625 -0.00001 -0.00021 0.00008 -0.00012 2.10612 A26 2.06085 -0.00004 0.00006 -0.00029 -0.00023 2.06063 A27 2.11609 0.00006 0.00014 0.00021 0.00035 2.11644 A28 2.12024 -0.00014 0.00007 -0.00030 -0.00023 2.12001 A29 2.08176 0.00017 -0.00006 0.00039 0.00033 2.08209 A30 2.08075 -0.00002 -0.00002 -0.00011 -0.00013 2.08062 A31 2.10376 0.00001 0.00002 0.00001 0.00003 2.10379 A32 2.09014 -0.00002 -0.00001 -0.00004 -0.00006 2.09008 A33 2.08923 0.00001 -0.00001 0.00005 0.00004 2.08927 A34 2.09360 0.00001 -0.00001 0.00009 0.00009 2.09368 A35 2.09185 -0.00002 0.00000 -0.00012 -0.00012 2.09173 A36 2.09772 0.00001 0.00001 0.00003 0.00004 2.09775 A37 2.09119 -0.00001 -0.00001 -0.00007 -0.00009 2.09111 A38 2.09584 0.00000 -0.00001 0.00002 0.00001 2.09585 A39 2.09615 0.00001 0.00002 0.00006 0.00008 2.09623 A40 2.09850 0.00001 0.00002 -0.00002 0.00000 2.09851 A41 2.09449 0.00002 0.00000 0.00010 0.00010 2.09459 A42 2.09019 -0.00002 -0.00003 -0.00008 -0.00011 2.09008 A43 2.09854 0.00001 -0.00001 0.00010 0.00010 2.09864 A44 2.07527 0.00006 0.00002 0.00025 0.00027 2.07554 A45 2.10938 -0.00007 -0.00001 -0.00036 -0.00037 2.10901 A46 1.86054 0.00037 0.00041 0.00147 0.00189 1.86243 D1 1.49043 -0.00008 -0.00148 -0.00633 -0.00780 1.48263 D2 -1.62105 -0.00006 0.00059 -0.00772 -0.00713 -1.62818 D3 -2.67531 -0.00004 -0.00159 -0.00612 -0.00771 -2.68302 D4 0.49640 -0.00003 0.00048 -0.00752 -0.00704 0.48936 D5 -0.59733 0.00001 -0.00084 -0.00594 -0.00677 -0.60410 D6 2.57438 0.00003 0.00124 -0.00733 -0.00610 2.56827 D7 -2.08587 -0.00005 0.00123 -0.00345 -0.00223 -2.08810 D8 1.08769 -0.00003 0.00136 -0.00267 -0.00131 1.08638 D9 2.13991 0.00007 0.00165 -0.00333 -0.00169 2.13822 D10 -0.96972 0.00009 0.00178 -0.00255 -0.00077 -0.97048 D11 0.00661 -0.00008 0.00059 -0.00354 -0.00295 0.00366 D12 -3.10301 -0.00005 0.00072 -0.00275 -0.00203 -3.10504 D13 -2.94089 -0.00004 0.00311 0.00864 0.01175 -2.92914 D14 -0.84728 0.00017 0.00269 0.00932 0.01202 -0.83526 D15 1.27353 0.00009 0.00311 0.00888 0.01198 1.28552 D16 0.01220 0.00005 0.00155 0.00425 0.00581 0.01801 D17 -3.13014 0.00005 0.00142 0.00400 0.00542 -3.12472 D18 3.12319 0.00004 -0.00053 0.00568 0.00514 3.12834 D19 -0.01915 0.00004 -0.00067 0.00543 0.00475 -0.01439 D20 -3.13965 -0.00002 -0.00019 -0.00060 -0.00079 -3.14044 D21 -0.00608 -0.00002 -0.00015 -0.00070 -0.00085 -0.00693 D22 0.00270 -0.00001 -0.00005 -0.00034 -0.00040 0.00231 D23 3.13627 -0.00002 -0.00001 -0.00044 -0.00045 3.13582 D24 -3.13940 0.00001 0.00017 0.00026 0.00043 -3.13897 D25 0.00172 0.00000 0.00013 0.00010 0.00023 0.00195 D26 0.00149 0.00000 0.00004 0.00002 0.00006 0.00155 D27 -3.14058 0.00000 0.00000 -0.00014 -0.00014 -3.14072 D28 -0.00502 0.00001 0.00002 0.00035 0.00037 -0.00465 D29 3.13788 0.00001 -0.00005 0.00040 0.00035 3.13823 D30 -3.13875 0.00002 -0.00002 0.00045 0.00043 -3.13832 D31 0.00415 0.00002 -0.00008 0.00050 0.00042 0.00456 D32 0.00312 0.00000 0.00003 -0.00003 0.00000 0.00312 D33 -3.13836 0.00000 -0.00007 -0.00003 -0.00009 -3.13846 D34 -3.13978 0.00000 0.00009 -0.00008 0.00001 -3.13976 D35 0.00192 0.00000 0.00000 -0.00008 -0.00008 0.00184 D36 0.00105 -0.00001 -0.00004 -0.00029 -0.00033 0.00072 D37 -3.14111 -0.00001 0.00003 -0.00017 -0.00014 -3.14125 D38 -3.14065 -0.00001 0.00006 -0.00030 -0.00024 -3.14089 D39 0.00038 0.00000 0.00013 -0.00018 -0.00005 0.00033 D40 -0.00337 0.00001 0.00000 0.00030 0.00030 -0.00306 D41 3.13872 0.00001 0.00004 0.00047 0.00051 3.13923 D42 3.13879 0.00000 -0.00007 0.00018 0.00011 3.13890 D43 -0.00231 0.00001 -0.00003 0.00035 0.00032 -0.00199 D44 -3.11795 0.00003 -0.00003 0.00088 0.00086 -3.11709 D45 0.01186 0.00007 -0.00008 0.00193 0.00185 0.01371 D46 -0.00830 0.00001 -0.00016 0.00011 -0.00006 -0.00836 D47 3.12150 0.00005 -0.00022 0.00115 0.00094 3.12244 D48 3.11655 -0.00003 -0.00003 -0.00079 -0.00081 3.11574 D49 -0.02572 -0.00003 0.00010 -0.00099 -0.00089 -0.02662 D50 0.00619 -0.00001 0.00010 -0.00002 0.00009 0.00628 D51 -3.13608 0.00000 0.00023 -0.00022 0.00001 -3.13607 D52 0.00402 -0.00001 0.00004 -0.00008 -0.00004 0.00398 D53 3.13855 0.00002 0.00021 0.00049 0.00070 3.13925 D54 -3.12579 -0.00004 0.00010 -0.00113 -0.00103 -3.12682 D55 0.00874 -0.00002 0.00027 -0.00056 -0.00029 0.00845 D56 0.00244 0.00000 0.00014 -0.00004 0.00010 0.00254 D57 3.13997 0.00002 0.00017 0.00057 0.00074 3.14071 D58 -3.13207 -0.00002 -0.00003 -0.00060 -0.00064 -3.13270 D59 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D60 -0.00453 0.00000 -0.00020 0.00013 -0.00007 -0.00460 D61 3.13951 0.00000 -0.00017 0.00014 -0.00003 3.13948 D62 3.14112 -0.00002 -0.00023 -0.00048 -0.00071 3.14041 D63 0.00198 -0.00001 -0.00021 -0.00046 -0.00067 0.00131 D64 0.00018 0.00000 0.00008 -0.00010 -0.00002 0.00015 D65 -3.14072 -0.00001 -0.00005 0.00011 0.00006 -3.14066 D66 3.13933 0.00000 0.00005 -0.00012 -0.00006 3.13927 D67 -0.00157 -0.00001 -0.00008 0.00009 0.00002 -0.00155 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.028793 0.001800 NO RMS Displacement 0.006120 0.001200 NO Predicted change in Energy=-4.416240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094551 -0.066223 0.032909 2 6 0 0.061344 -0.158289 1.576365 3 6 0 1.329996 0.001053 2.359688 4 6 0 2.582701 0.255639 1.780973 5 6 0 3.716965 0.389461 2.581861 6 6 0 3.612701 0.276272 3.968773 7 6 0 2.368894 0.024475 4.555695 8 6 0 1.238683 -0.113534 3.757233 9 1 0 0.263920 -0.311279 4.190551 10 1 0 2.283921 -0.063955 5.635359 11 1 0 4.497290 0.383802 4.590959 12 1 0 4.681872 0.583394 2.121531 13 1 0 2.688699 0.344437 0.705553 14 8 0 -0.994209 -0.392180 2.137386 15 6 0 0.455943 -1.423389 -0.559302 16 6 0 1.597293 -1.594672 -1.349641 17 6 0 1.894345 -2.840511 -1.906655 18 6 0 1.046613 -3.925017 -1.679922 19 6 0 -0.100048 -3.759200 -0.897422 20 6 0 -0.395245 -2.516947 -0.339629 21 1 0 -1.282752 -2.377391 0.270410 22 1 0 -0.763749 -4.601372 -0.720325 23 1 0 1.275377 -4.895104 -2.113028 24 1 0 2.782936 -2.960430 -2.520752 25 1 0 2.254002 -0.748191 -1.540519 26 8 0 -1.198315 0.360848 -0.368105 27 1 0 -1.248339 0.234499 -1.328867 28 1 0 0.852009 0.670008 -0.273195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546555 0.000000 3 C 2.635289 1.499488 0.000000 4 C 3.057811 2.563287 1.403209 0.000000 5 C 4.452717 3.830747 2.428547 1.394950 0.000000 6 C 5.290151 4.304021 2.806357 2.418221 1.395423 7 C 5.063245 3.772876 2.429465 2.792532 2.417960 8 C 3.896391 2.478773 1.405204 2.418321 2.788617 9 H 4.168300 2.626483 2.141525 3.391786 3.873298 10 H 6.015046 4.628626 3.412362 3.879137 3.403388 11 H 6.353145 5.390664 3.893176 3.402661 2.155322 12 H 5.082112 4.711325 3.410413 2.151726 1.086536 13 H 2.711217 2.813191 2.167984 1.084274 2.140068 14 O 2.391750 1.218048 2.367695 3.652531 4.796215 15 C 1.524210 2.513415 3.363556 3.580380 4.877253 16 C 2.550653 3.603310 4.046839 3.767681 4.887382 17 C 3.833777 4.762944 5.157002 4.864008 5.822495 18 C 4.327876 5.075667 5.640282 5.640500 6.626334 19 C 3.813327 4.371752 5.176224 5.521763 6.624680 20 C 2.526803 3.072909 4.074689 4.588283 5.821733 21 H 2.700902 2.904569 4.104696 4.914913 6.164044 22 H 4.676710 5.069176 5.920521 6.406697 7.475938 23 H 5.414563 6.125594 6.631782 6.588056 7.478634 24 H 4.703725 5.660867 5.890680 5.374758 6.175017 25 H 2.757533 3.856255 4.077594 3.485402 4.519794 26 O 1.419403 2.374280 3.736665 4.350366 5.732635 27 H 1.936033 3.210907 4.506412 4.934412 6.322346 28 H 1.099763 2.175339 2.758269 2.717831 4.054384 6 7 8 9 10 6 C 0.000000 7 C 1.398190 0.000000 8 C 2.415090 1.390670 0.000000 9 H 3.407160 2.162632 1.084911 0.000000 10 H 2.158453 1.086607 2.149962 2.495805 0.000000 11 H 1.086819 2.158803 3.400141 4.308699 2.488023 12 H 2.156328 3.404029 3.875149 4.959797 4.303047 13 H 3.392201 3.876628 3.409551 4.295898 4.963227 14 O 5.002442 4.163205 2.772608 2.409340 4.805172 15 C 5.775589 5.649680 4.578305 4.882087 6.600257 16 C 5.987305 6.171709 5.329402 5.841122 7.183646 17 C 6.869333 7.084865 6.320279 6.799355 8.046304 18 C 7.492889 7.498655 6.642812 6.937879 8.363735 19 C 7.331397 7.081550 6.062086 6.156955 7.874983 20 C 6.513680 6.169561 5.022986 5.081535 6.992537 21 H 6.684704 6.121041 4.862162 4.693455 6.845131 22 H 8.058062 7.684289 6.648229 6.601341 8.382790 23 H 8.318324 8.358821 7.571309 7.859364 9.186657 24 H 7.299224 7.691370 7.064179 7.642318 8.669528 25 H 5.766098 6.146059 5.431375 6.082474 7.208488 26 O 6.477773 6.089493 4.814811 4.834380 6.953273 27 H 7.190024 6.910612 5.672285 5.748807 7.814498 28 H 5.076489 5.102532 4.124052 4.608016 6.123731 11 12 13 14 15 11 H 0.000000 12 H 2.484347 0.000000 13 H 4.285900 2.456590 0.000000 14 O 6.064547 5.759331 4.019523 0.000000 15 C 6.791437 5.391894 3.116130 3.230860 0.000000 16 C 6.900367 5.129097 3.029048 4.507906 1.398804 17 C 7.706524 5.976598 4.195060 5.540066 2.427467 18 C 8.354463 6.927621 5.158990 5.587282 2.804073 19 C 8.271777 7.130144 5.214065 4.620216 2.424760 20 C 7.527412 6.437899 4.334816 3.317980 1.403085 21 H 7.726591 6.911558 4.834265 2.740423 2.149791 22 H 8.985557 8.038205 6.197867 5.092830 3.407808 23 H 9.120911 7.716842 6.115118 6.594949 3.890803 24 H 8.043589 6.141290 4.619531 6.523877 3.409498 25 H 6.626370 4.591110 2.535278 4.919817 2.156779 26 O 7.552004 6.389399 4.032604 2.624156 2.440620 27 H 8.250993 6.869817 4.432970 3.531603 2.499080 28 H 6.085227 4.517751 2.106508 3.216779 2.149660 16 17 18 19 20 16 C 0.000000 17 C 1.396647 0.000000 18 C 2.417198 1.395067 0.000000 19 C 2.787588 2.416639 1.398082 0.000000 20 C 2.416800 2.793293 2.420330 1.393365 0.000000 21 H 3.395861 3.879180 3.409528 2.161484 1.085952 22 H 3.874378 3.401981 2.157706 1.086792 2.150710 23 H 3.402829 2.155705 1.086730 2.158650 3.404637 24 H 2.154657 1.086779 2.156906 3.403649 3.880052 25 H 1.088224 2.154347 3.401389 3.875732 3.404283 26 O 3.550056 4.709606 5.012904 4.296645 2.987882 27 H 3.382886 4.434636 4.763572 4.177840 3.045787 28 H 2.615905 4.009789 4.809471 4.573178 3.422972 21 22 23 24 25 21 H 0.000000 22 H 2.489379 0.000000 23 H 4.308558 2.486752 0.000000 24 H 4.965917 4.302698 2.486350 0.000000 25 H 4.294460 4.962514 4.299112 2.476818 0.000000 26 O 2.812967 4.993649 6.065389 5.613834 3.810908 27 H 3.062816 4.898041 5.770345 5.280089 3.643744 28 H 3.760233 5.531551 5.876623 4.686157 2.362834 26 27 28 26 O 0.000000 27 H 0.970325 0.000000 28 H 2.075673 2.390727 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637771 1.051352 -1.015634 2 6 0 0.552906 1.301462 -0.060874 3 6 0 1.692618 0.327872 -0.020338 4 6 0 1.773012 -0.819867 -0.823599 5 6 0 2.869014 -1.676986 -0.723534 6 6 0 3.898986 -1.395350 0.174822 7 6 0 3.829583 -0.253379 0.978577 8 6 0 2.734895 0.598888 0.882329 9 1 0 2.658785 1.489312 1.497458 10 1 0 4.629939 -0.030767 1.678998 11 1 0 4.753317 -2.063030 0.248982 12 1 0 2.918129 -2.564232 -1.348787 13 1 0 0.983392 -1.060886 -1.526493 14 8 0 0.535076 2.273494 0.672935 15 6 0 -1.648374 0.123649 -0.351355 16 6 0 -1.982154 -1.113753 -0.911782 17 6 0 -2.932432 -1.935806 -0.302009 18 6 0 -3.560218 -1.522060 0.873112 19 6 0 -3.237206 -0.283097 1.434599 20 6 0 -2.287402 0.536065 0.827714 21 1 0 -2.028436 1.499863 1.255876 22 1 0 -3.725713 0.043304 2.348898 23 1 0 -4.300523 -2.159735 1.348823 24 1 0 -3.184829 -2.894033 -0.748312 25 1 0 -1.505069 -1.434434 -1.835786 26 8 0 -1.193978 2.325824 -1.300343 27 1 0 -2.047752 2.167213 -1.733291 28 1 0 -0.272768 0.578949 -1.939262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8877390 0.3463582 0.2978843 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1002.9788397360 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001402 -0.000338 0.000111 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.145490416 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0095 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 -0.000122618 -0.000173802 0.000034692 2 6 -0.000181707 0.000075884 -0.000078275 3 6 -0.000136807 -0.000054241 -0.000049021 4 6 0.000169394 0.000072714 0.000064792 5 6 -0.000044916 -0.000002996 -0.000093154 6 6 -0.000028651 -0.000009542 0.000040801 7 6 0.000015392 0.000011109 -0.000026169 8 6 0.000076555 -0.000023861 0.000039595 9 1 0.000001018 0.000015631 -0.000013605 10 1 0.000011561 -0.000014754 0.000006293 11 1 -0.000001892 0.000001676 0.000009002 12 1 -0.000000736 0.000011940 0.000005444 13 1 -0.000025821 -0.000014808 -0.000041692 14 8 0.000044726 0.000036913 0.000057870 15 6 -0.000063430 0.000030868 0.000045643 16 6 0.000000808 0.000011488 -0.000098155 17 6 0.000003069 0.000024304 0.000004811 18 6 -0.000031498 -0.000005837 0.000009536 19 6 0.000005849 -0.000044658 -0.000027544 20 6 0.000074023 0.000067897 0.000013163 21 1 -0.000025422 -0.000029276 0.000004990 22 1 -0.000001584 0.000005852 0.000011607 23 1 -0.000001970 0.000003455 -0.000002010 24 1 -0.000004964 0.000005239 -0.000006280 25 1 0.000022897 0.000004038 0.000046774 26 8 0.000181904 -0.000033425 -0.000210017 27 1 -0.000048400 -0.000008794 0.000182973 28 1 0.000113219 0.000036985 0.000067937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210017 RMS 0.000065055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257523 RMS 0.000046776 Search for a local minimum. Step number 9 out of a maximum of 152 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 3 4 2 5 6 7 8 9 DE= -6.41D-06 DEPred=-4.42D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 5.2030D-01 8.9683D-02 Trust test= 1.45D+00 RLast= 2.99D-02 DXMaxT set to 3.09D-01 ITU= 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00214 0.00379 0.00578 0.00945 0.01407 Eigenvalues --- 0.01713 0.02022 0.02094 0.02108 0.02114 Eigenvalues --- 0.02124 0.02126 0.02135 0.02137 0.02142 Eigenvalues --- 0.02147 0.02148 0.02148 0.02154 0.02158 Eigenvalues --- 0.02172 0.02217 0.03722 0.06143 0.07054 Eigenvalues --- 0.08138 0.15417 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16055 0.16396 0.17973 0.19659 0.21966 Eigenvalues --- 0.21999 0.22003 0.22083 0.23333 0.23562 Eigenvalues --- 0.23818 0.25255 0.25801 0.27734 0.29563 Eigenvalues --- 0.32497 0.33420 0.34185 0.35018 0.35179 Eigenvalues --- 0.35183 0.35187 0.35190 0.35198 0.35233 Eigenvalues --- 0.35251 0.35421 0.36396 0.41797 0.41899 Eigenvalues --- 0.41983 0.42360 0.45284 0.45469 0.45616 Eigenvalues --- 0.45798 0.46084 0.46292 0.46553 0.46871 Eigenvalues --- 0.47394 0.51882 0.89712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.73279442D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32625 -0.23632 -0.10467 -0.01882 0.03357 Iteration 1 RMS(Cart)= 0.00406246 RMS(Int)= 0.00000851 Iteration 2 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92257 -0.00008 0.00019 -0.00024 -0.00005 2.92251 R2 2.88034 -0.00007 0.00016 -0.00034 -0.00018 2.88016 R3 2.68228 -0.00013 -0.00008 -0.00047 -0.00055 2.68174 R4 2.07825 0.00008 0.00036 0.00005 0.00041 2.07866 R5 2.83362 -0.00001 -0.00080 0.00017 -0.00063 2.83299 R6 2.30178 -0.00002 0.00033 -0.00004 0.00029 2.30207 R7 2.65168 0.00010 0.00025 0.00016 0.00042 2.65210 R8 2.65545 0.00002 -0.00006 0.00011 0.00006 2.65551 R9 2.63607 -0.00007 0.00004 -0.00019 -0.00015 2.63592 R10 2.04898 0.00004 -0.00013 0.00017 0.00004 2.04902 R11 2.63697 0.00004 -0.00007 0.00013 0.00006 2.63702 R12 2.05325 0.00000 0.00001 -0.00002 -0.00001 2.05325 R13 2.64220 -0.00003 0.00001 -0.00008 -0.00007 2.64212 R14 2.05379 0.00000 0.00001 0.00001 0.00001 2.05381 R15 2.62799 -0.00001 0.00001 -0.00005 -0.00004 2.62795 R16 2.05339 0.00001 0.00000 0.00002 0.00002 2.05341 R17 2.05018 -0.00001 -0.00005 -0.00001 -0.00006 2.05013 R18 2.64336 0.00003 0.00010 0.00001 0.00011 2.64347 R19 2.65145 -0.00003 -0.00001 -0.00006 -0.00007 2.65137 R20 2.63928 -0.00002 0.00000 -0.00005 -0.00005 2.63923 R21 2.05644 0.00001 0.00004 0.00000 0.00004 2.05648 R22 2.63629 0.00002 0.00001 0.00005 0.00007 2.63636 R23 2.05371 0.00000 0.00000 0.00000 0.00000 2.05372 R24 2.64199 -0.00002 0.00002 -0.00006 -0.00004 2.64195 R25 2.05362 0.00000 -0.00001 -0.00001 -0.00001 2.05361 R26 2.63308 0.00003 0.00004 0.00005 0.00009 2.63317 R27 2.05374 0.00000 -0.00001 0.00000 -0.00001 2.05373 R28 2.05215 0.00002 0.00003 0.00005 0.00008 2.05223 R29 1.83365 -0.00018 -0.00032 -0.00016 -0.00048 1.83317 A1 1.91755 0.00014 0.00023 0.00062 0.00084 1.91839 A2 1.85491 0.00001 -0.00038 0.00084 0.00046 1.85538 A3 1.90966 -0.00010 -0.00024 -0.00090 -0.00114 1.90852 A4 1.95422 -0.00006 0.00002 0.00008 0.00010 1.95432 A5 1.90142 -0.00003 -0.00035 -0.00032 -0.00067 1.90075 A6 1.92547 0.00005 0.00073 -0.00032 0.00040 1.92588 A7 2.09077 -0.00026 0.00031 -0.00092 -0.00060 2.09016 A8 2.08255 0.00021 0.00004 0.00049 0.00053 2.08308 A9 2.10945 0.00005 -0.00040 0.00044 0.00004 2.10949 A10 2.16415 -0.00006 -0.00020 -0.00024 -0.00044 2.16371 A11 2.04418 0.00010 0.00021 0.00043 0.00064 2.04483 A12 2.07485 -0.00004 -0.00002 -0.00019 -0.00020 2.07465 A13 2.10195 0.00002 0.00007 0.00010 0.00017 2.10212 A14 2.10736 -0.00004 -0.00031 -0.00017 -0.00048 2.10688 A15 2.07385 0.00002 0.00023 0.00008 0.00031 2.07416 A16 2.09682 -0.00001 -0.00012 0.00000 -0.00013 2.09669 A17 2.08976 0.00001 0.00018 -0.00001 0.00017 2.08993 A18 2.09661 0.00000 -0.00006 0.00001 -0.00004 2.09656 A19 2.09242 0.00001 0.00005 0.00001 0.00006 2.09248 A20 2.09457 0.00001 -0.00001 0.00008 0.00007 2.09464 A21 2.09620 -0.00001 -0.00004 -0.00009 -0.00013 2.09606 A22 2.09420 0.00001 0.00013 -0.00003 0.00010 2.09430 A23 2.09591 -0.00001 -0.00012 -0.00002 -0.00014 2.09577 A24 2.09308 0.00000 0.00000 0.00005 0.00004 2.09312 A25 2.10612 0.00001 -0.00011 0.00011 0.00000 2.10613 A26 2.06063 -0.00002 -0.00007 -0.00009 -0.00016 2.06047 A27 2.11644 0.00001 0.00018 -0.00002 0.00015 2.11659 A28 2.12001 -0.00008 0.00001 -0.00038 -0.00037 2.11964 A29 2.08209 0.00007 0.00005 0.00031 0.00037 2.08246 A30 2.08062 0.00000 -0.00008 0.00004 -0.00004 2.08058 A31 2.10379 0.00000 0.00003 -0.00004 -0.00001 2.10377 A32 2.09008 -0.00001 -0.00002 -0.00009 -0.00011 2.08997 A33 2.08927 0.00002 -0.00001 0.00014 0.00013 2.08940 A34 2.09368 0.00000 0.00003 0.00001 0.00004 2.09373 A35 2.09173 0.00000 -0.00004 -0.00003 -0.00007 2.09166 A36 2.09775 0.00000 0.00002 0.00001 0.00003 2.09778 A37 2.09111 0.00000 -0.00004 0.00003 -0.00002 2.09109 A38 2.09585 0.00000 0.00000 -0.00001 -0.00001 2.09584 A39 2.09623 0.00000 0.00004 -0.00001 0.00003 2.09625 A40 2.09851 0.00000 0.00001 -0.00004 -0.00003 2.09848 A41 2.09459 0.00001 0.00004 0.00007 0.00012 2.09471 A42 2.09008 -0.00001 -0.00005 -0.00003 -0.00008 2.09000 A43 2.09864 0.00000 0.00005 0.00001 0.00006 2.09870 A44 2.07554 0.00003 0.00011 0.00019 0.00030 2.07585 A45 2.10901 -0.00004 -0.00017 -0.00020 -0.00036 2.10864 A46 1.86243 0.00008 0.00085 -0.00001 0.00085 1.86328 D1 1.48263 -0.00001 -0.00192 -0.00057 -0.00249 1.48014 D2 -1.62818 0.00000 -0.00044 -0.00105 -0.00148 -1.62966 D3 -2.68302 0.00000 -0.00200 0.00038 -0.00162 -2.68463 D4 0.48936 0.00001 -0.00051 -0.00009 -0.00061 0.48875 D5 -0.60410 0.00001 -0.00148 -0.00001 -0.00148 -0.60559 D6 2.56827 0.00001 0.00000 -0.00048 -0.00047 2.56780 D7 -2.08810 0.00002 -0.00183 -0.00121 -0.00304 -2.09114 D8 1.08638 0.00004 -0.00136 -0.00041 -0.00177 1.08461 D9 2.13822 -0.00004 -0.00152 -0.00270 -0.00423 2.13400 D10 -0.97048 -0.00003 -0.00105 -0.00191 -0.00296 -0.97344 D11 0.00366 -0.00004 -0.00221 -0.00213 -0.00434 -0.00068 D12 -3.10504 -0.00002 -0.00174 -0.00134 -0.00307 -3.10811 D13 -2.92914 -0.00005 0.00466 0.00366 0.00833 -2.92082 D14 -0.83526 0.00009 0.00471 0.00500 0.00971 -0.82556 D15 1.28552 0.00004 0.00479 0.00442 0.00920 1.29472 D16 0.01801 0.00004 0.00337 0.00419 0.00756 0.02557 D17 -3.12472 0.00004 0.00309 0.00385 0.00694 -3.11778 D18 3.12834 0.00004 0.00188 0.00467 0.00655 3.13488 D19 -0.01439 0.00004 0.00160 0.00433 0.00592 -0.00847 D20 -3.14044 -0.00001 -0.00044 -0.00030 -0.00074 -3.14117 D21 -0.00693 -0.00001 -0.00047 -0.00015 -0.00062 -0.00755 D22 0.00231 0.00000 -0.00015 0.00005 -0.00010 0.00221 D23 3.13582 0.00000 -0.00018 0.00020 0.00002 3.13584 D24 -3.13897 0.00000 0.00028 -0.00007 0.00020 -3.13877 D25 0.00195 0.00000 0.00019 -0.00005 0.00014 0.00209 D26 0.00155 -0.00001 0.00001 -0.00040 -0.00039 0.00116 D27 -3.14072 -0.00001 -0.00008 -0.00038 -0.00045 -3.14117 D28 -0.00465 0.00001 0.00014 0.00028 0.00043 -0.00422 D29 3.13823 0.00001 0.00011 0.00034 0.00045 3.13868 D30 -3.13832 0.00001 0.00018 0.00013 0.00032 -3.13800 D31 0.00456 0.00001 0.00015 0.00020 0.00034 0.00490 D32 0.00312 0.00000 0.00000 -0.00027 -0.00026 0.00286 D33 -3.13846 0.00000 -0.00006 -0.00011 -0.00017 -3.13863 D34 -3.13976 0.00000 0.00004 -0.00033 -0.00029 -3.14005 D35 0.00184 0.00000 -0.00003 -0.00017 -0.00019 0.00165 D36 0.00072 0.00000 -0.00014 -0.00008 -0.00022 0.00049 D37 -3.14125 0.00000 -0.00003 -0.00014 -0.00018 -3.14142 D38 -3.14089 0.00000 -0.00008 -0.00024 -0.00032 -3.14121 D39 0.00033 -0.00001 0.00003 -0.00031 -0.00027 0.00006 D40 -0.00306 0.00001 0.00014 0.00042 0.00055 -0.00251 D41 3.13923 0.00001 0.00023 0.00039 0.00062 3.13985 D42 3.13890 0.00001 0.00003 0.00048 0.00051 3.13941 D43 -0.00199 0.00001 0.00012 0.00046 0.00057 -0.00142 D44 -3.11709 0.00002 0.00033 0.00111 0.00144 -3.11565 D45 0.01371 0.00004 0.00059 0.00165 0.00224 0.01595 D46 -0.00836 0.00001 -0.00014 0.00032 0.00018 -0.00818 D47 3.12244 0.00002 0.00012 0.00086 0.00098 3.12342 D48 3.11574 -0.00002 -0.00031 -0.00110 -0.00141 3.11432 D49 -0.02662 -0.00002 -0.00027 -0.00084 -0.00111 -0.02772 D50 0.00628 -0.00001 0.00015 -0.00032 -0.00017 0.00612 D51 -3.13607 0.00000 0.00019 -0.00005 0.00014 -3.13593 D52 0.00398 0.00000 0.00002 -0.00001 0.00001 0.00399 D53 3.13925 0.00000 0.00031 -0.00026 0.00005 3.13930 D54 -3.12682 -0.00002 -0.00025 -0.00055 -0.00079 -3.12761 D55 0.00845 -0.00002 0.00005 -0.00080 -0.00075 0.00770 D56 0.00254 -0.00001 0.00009 -0.00031 -0.00021 0.00233 D57 3.14071 0.00000 0.00033 -0.00028 0.00006 3.14077 D58 -3.13270 0.00000 -0.00020 -0.00005 -0.00026 -3.13296 D59 0.00547 0.00000 0.00003 -0.00002 0.00001 0.00548 D60 -0.00460 0.00001 -0.00008 0.00031 0.00023 -0.00437 D61 3.13948 0.00000 -0.00009 0.00023 0.00014 3.13962 D62 3.14041 0.00000 -0.00032 0.00028 -0.00004 3.14037 D63 0.00131 0.00000 -0.00033 0.00020 -0.00013 0.00118 D64 0.00015 0.00000 -0.00005 0.00001 -0.00004 0.00012 D65 -3.14066 -0.00001 -0.00008 -0.00026 -0.00035 -3.14101 D66 3.13927 0.00000 -0.00003 0.00008 0.00005 3.13931 D67 -0.00155 -0.00001 -0.00007 -0.00019 -0.00026 -0.00181 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.019462 0.001800 NO RMS Displacement 0.004063 0.001200 NO Predicted change in Energy=-1.943371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095958 -0.065106 0.031870 2 6 0 0.060432 -0.154022 1.575429 3 6 0 1.328764 0.002737 2.359156 4 6 0 2.581186 0.260709 1.780791 5 6 0 3.715692 0.392813 2.581484 6 6 0 3.612223 0.274020 3.968015 7 6 0 2.369023 0.018671 4.554599 8 6 0 1.238406 -0.117058 3.756357 9 1 0 0.263983 -0.316911 4.189395 10 1 0 2.284908 -0.074253 5.633966 11 1 0 4.496958 0.380036 4.590267 12 1 0 4.680153 0.589794 2.121519 13 1 0 2.686151 0.353514 0.705588 14 8 0 -0.996256 -0.384362 2.136116 15 6 0 0.456981 -1.423187 -0.558215 16 6 0 1.597404 -1.595067 -1.349865 17 6 0 1.893600 -2.841238 -1.906523 18 6 0 1.045995 -3.925552 -1.678191 19 6 0 -0.099559 -3.759225 -0.894217 20 6 0 -0.393915 -2.516565 -0.336767 21 1 0 -1.280863 -2.376872 0.274130 22 1 0 -0.763155 -4.601171 -0.715690 23 1 0 1.274171 -4.895901 -2.111004 24 1 0 2.781477 -2.961570 -2.521571 25 1 0 2.254340 -0.748869 -1.541322 26 8 0 -1.195162 0.363250 -0.372363 27 1 0 -1.247113 0.228103 -1.331570 28 1 0 0.855617 0.669484 -0.273501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546526 0.000000 3 C 2.634517 1.499156 0.000000 4 C 3.056344 2.562884 1.403430 0.000000 5 C 4.451146 3.830418 2.428789 1.394871 0.000000 6 C 5.288891 4.303824 2.806458 2.418091 1.395452 7 C 5.062502 3.772912 2.429477 2.792420 2.417992 8 C 3.896112 2.478999 1.405234 2.418393 2.788771 9 H 4.168532 2.626935 2.141426 3.391821 3.873420 10 H 6.014571 4.628864 3.412406 3.879038 3.403372 11 H 6.351845 5.390476 3.893284 3.402584 2.155400 12 H 5.080391 4.710976 3.410706 2.151756 1.086533 13 H 2.708918 2.812226 2.167910 1.084294 2.140207 14 O 2.392218 1.218202 2.367554 3.652460 4.796333 15 C 1.524113 2.514054 3.362191 3.580322 4.875938 16 C 2.550355 3.605030 4.047467 3.769978 4.888181 17 C 3.833509 4.765042 5.157834 4.867353 5.824200 18 C 4.327808 5.077580 5.640176 5.643239 6.627246 19 C 3.813447 4.372898 5.174641 5.522856 6.623901 20 C 2.526958 3.073197 4.072163 4.587868 5.819754 21 H 2.701590 2.904052 4.101223 4.913480 6.161218 22 H 4.676837 5.069976 5.918343 6.407411 7.474711 23 H 5.414487 6.127672 6.631890 6.591281 7.480037 24 H 4.703358 5.663199 5.892283 5.378989 6.177849 25 H 2.757005 3.857618 4.078644 3.487479 4.520676 26 O 1.419114 2.374443 3.736492 4.348263 5.730844 27 H 1.936177 3.210348 4.506373 4.933936 6.322069 28 H 1.099980 2.174632 2.756684 2.713816 4.050619 6 7 8 9 10 6 C 0.000000 7 C 1.398152 0.000000 8 C 2.415108 1.390650 0.000000 9 H 3.407186 2.162679 1.084880 0.000000 10 H 2.158345 1.086620 2.149980 2.495958 0.000000 11 H 1.086827 2.158695 3.400098 4.308655 2.487740 12 H 2.156325 3.404024 3.875301 4.959917 4.302957 13 H 3.392250 3.876542 3.409486 4.295728 4.963154 14 O 5.002739 4.163724 2.773147 2.410126 4.805950 15 C 5.772593 5.645860 4.575165 4.878617 6.595760 16 C 5.986053 6.169460 5.327935 5.839100 7.180489 17 C 6.867947 7.081751 6.318120 6.796182 8.041660 18 C 7.490098 7.493662 6.638973 6.932705 8.356736 19 C 7.327052 7.075026 6.056680 6.150187 7.866503 20 C 6.509044 6.163336 5.017546 5.075180 6.985029 21 H 6.679394 6.114140 4.855861 4.686074 6.837004 22 H 8.052858 7.676550 6.641741 6.593159 8.372682 23 H 8.315590 8.353561 7.567334 7.853830 9.179021 24 H 7.298899 7.689223 7.062910 7.639965 8.665793 25 H 5.765670 6.145122 5.431087 6.081877 7.206997 26 O 6.477483 6.090739 4.816562 4.837495 6.955450 27 H 7.190331 6.911388 5.673089 5.749914 7.815707 28 H 5.074025 5.101422 4.123703 4.608736 6.123250 11 12 13 14 15 11 H 0.000000 12 H 2.484407 0.000000 13 H 4.286078 2.456976 0.000000 14 O 6.064862 5.759410 4.018830 0.000000 15 C 6.788218 5.391498 3.118183 3.232720 0.000000 16 C 6.898812 5.131029 3.034340 4.510537 1.398863 17 C 7.704697 5.980131 4.202106 5.543504 2.427484 18 C 8.351096 6.930602 5.165551 5.591042 2.804125 19 C 8.266863 7.131219 5.218638 4.623493 2.424811 20 C 7.522407 6.437298 4.337126 3.320280 1.403046 21 H 7.720933 6.909968 4.835118 2.741914 2.149980 22 H 8.979666 8.038997 6.202149 5.095941 3.407802 23 H 9.117505 7.720609 6.122355 6.599004 3.890847 24 H 8.042852 6.146173 4.627465 6.527429 3.409498 25 H 6.625719 4.592710 2.539746 4.921666 2.156781 26 O 7.551702 6.386712 4.028233 2.625063 2.440384 27 H 8.251399 6.869288 4.431287 3.530282 2.495751 28 H 6.082712 4.513263 2.099834 3.216564 2.149243 16 17 18 19 20 16 C 0.000000 17 C 1.396618 0.000000 18 C 2.417232 1.395101 0.000000 19 C 2.787630 2.416640 1.398061 0.000000 20 C 2.416791 2.793255 2.420331 1.393413 0.000000 21 H 3.396027 3.879188 3.409433 2.161345 1.085995 22 H 3.874414 3.402029 2.157752 1.086786 2.150698 23 H 3.402840 2.155724 1.086723 2.158643 3.404654 24 H 2.154590 1.086780 2.156954 3.403661 3.880015 25 H 1.088243 2.154417 3.401492 3.875801 3.404256 26 O 3.548090 4.707743 5.012165 4.297380 2.989415 27 H 3.378693 4.428940 4.757242 4.172163 3.041510 28 H 2.614765 4.008657 4.808716 4.572867 3.422899 21 22 23 24 25 21 H 0.000000 22 H 2.489029 0.000000 23 H 4.308430 2.486859 0.000000 24 H 4.965926 4.302780 2.486397 0.000000 25 H 4.294639 4.962578 4.299203 2.476855 0.000000 26 O 2.816659 4.994995 6.064582 5.611345 3.808194 27 H 3.060279 4.892383 5.763663 5.274435 3.641243 28 H 3.760948 5.531343 5.875807 4.684795 2.361254 26 27 28 26 O 0.000000 27 H 0.970073 0.000000 28 H 2.075873 2.394953 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637662 1.051913 -1.014811 2 6 0 0.553869 1.303475 -0.061546 3 6 0 1.692439 0.329086 -0.020412 4 6 0 1.774516 -0.815652 -0.828159 5 6 0 2.869514 -1.673964 -0.728437 6 6 0 3.896783 -1.396918 0.174476 7 6 0 3.825735 -0.258306 0.982773 8 6 0 2.732284 0.595508 0.886464 9 1 0 2.655153 1.483700 1.504630 10 1 0 4.624002 -0.039538 1.686800 11 1 0 4.750408 -2.065511 0.248640 12 1 0 2.920137 -2.558499 -1.357395 13 1 0 0.986622 -1.052858 -1.534310 14 8 0 0.537214 2.276487 0.671247 15 6 0 -1.647218 0.123484 -0.350178 16 6 0 -1.982805 -1.112461 -0.912886 17 6 0 -2.933336 -1.934777 -0.303929 18 6 0 -3.559641 -1.522851 0.872662 19 6 0 -3.234671 -0.285517 1.436556 20 6 0 -2.284571 0.533947 0.830432 21 1 0 -2.024544 1.496625 1.260574 22 1 0 -3.721835 0.039521 2.352048 23 1 0 -4.300106 -2.160804 1.347736 24 1 0 -3.187058 -2.891828 -0.752002 25 1 0 -1.506289 -1.431945 -1.837621 26 8 0 -1.195110 2.325310 -1.300459 27 1 0 -2.052548 2.166340 -1.725394 28 1 0 -0.272173 0.578624 -1.938051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8869611 0.3464645 0.2980681 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1002.9980826426 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000542 -0.000022 0.000042 Ang= -0.06 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) = -691.145492724 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0095 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 0.000070653 -0.000028096 0.000054064 2 6 -0.000431071 -0.000122820 -0.000014774 3 6 0.000174863 0.000043816 -0.000012291 4 6 0.000018365 0.000003645 0.000070458 5 6 -0.000030431 -0.000009245 -0.000049415 6 6 -0.000006830 -0.000001402 0.000033977 7 6 0.000010014 0.000005281 0.000015714 8 6 0.000032379 -0.000015832 -0.000044623 9 1 -0.000014663 0.000004958 0.000012893 10 1 0.000000204 -0.000007673 -0.000001509 11 1 0.000001130 0.000000345 -0.000003200 12 1 -0.000003503 0.000005303 -0.000004524 13 1 0.000037771 0.000013948 -0.000002834 14 8 0.000205216 0.000076830 -0.000070570 15 6 -0.000049150 0.000019621 0.000037293 16 6 0.000008395 0.000005701 -0.000029823 17 6 0.000009792 0.000016671 0.000002887 18 6 -0.000017760 0.000005290 0.000021996 19 6 0.000009757 -0.000013985 -0.000021335 20 6 0.000012415 0.000023518 0.000005929 21 1 -0.000000671 -0.000002300 0.000005939 22 1 0.000003193 -0.000001702 0.000008098 23 1 -0.000004822 0.000001214 -0.000007947 24 1 -0.000006464 -0.000002593 -0.000005238 25 1 -0.000003722 -0.000010196 0.000017807 26 8 0.000039340 0.000008200 0.000006029 27 1 0.000002651 -0.000014999 -0.000029594 28 1 -0.000067053 -0.000003499 0.000004593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431071 RMS 0.000062409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225223 RMS 0.000033144 Search for a local minimum. Step number 10 out of a maximum of 152 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 3 4 2 5 6 7 8 9 10 DE= -2.31D-06 DEPred=-1.94D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.2030D-01 6.9501D-02 Trust test= 1.19D+00 RLast= 2.32D-02 DXMaxT set to 3.09D-01 ITU= 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00213 0.00277 0.00591 0.00879 0.01406 Eigenvalues --- 0.01727 0.02027 0.02096 0.02108 0.02110 Eigenvalues --- 0.02124 0.02126 0.02129 0.02136 0.02141 Eigenvalues --- 0.02144 0.02147 0.02148 0.02153 0.02157 Eigenvalues --- 0.02168 0.02206 0.03719 0.06373 0.07067 Eigenvalues --- 0.08136 0.15703 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16016 Eigenvalues --- 0.16052 0.16551 0.18183 0.19018 0.21995 Eigenvalues --- 0.22002 0.22009 0.22134 0.23360 0.23597 Eigenvalues --- 0.24184 0.25382 0.25977 0.28052 0.29658 Eigenvalues --- 0.31689 0.33755 0.35007 0.35161 0.35180 Eigenvalues --- 0.35183 0.35189 0.35197 0.35231 0.35244 Eigenvalues --- 0.35413 0.36110 0.37750 0.41808 0.41900 Eigenvalues --- 0.41979 0.42563 0.45280 0.45536 0.45614 Eigenvalues --- 0.45804 0.46108 0.46295 0.46526 0.46891 Eigenvalues --- 0.47303 0.53794 0.91850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.64340404D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12482 -0.06401 -0.08627 -0.00080 0.02625 Iteration 1 RMS(Cart)= 0.00287132 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92251 -0.00006 -0.00004 -0.00022 -0.00026 2.92225 R2 2.88016 -0.00006 -0.00002 -0.00019 -0.00021 2.87995 R3 2.68174 -0.00003 -0.00009 -0.00002 -0.00011 2.68163 R4 2.07866 -0.00005 0.00010 -0.00010 0.00000 2.07866 R5 2.83299 0.00019 -0.00008 0.00046 0.00038 2.83338 R6 2.30207 -0.00023 0.00006 -0.00026 -0.00020 2.30187 R7 2.65210 0.00001 0.00013 -0.00001 0.00013 2.65222 R8 2.65551 -0.00001 0.00001 -0.00004 -0.00003 2.65548 R9 2.63592 -0.00003 -0.00003 -0.00006 -0.00009 2.63584 R10 2.04902 0.00001 -0.00002 0.00004 0.00001 2.04903 R11 2.63702 0.00002 0.00000 0.00005 0.00005 2.63707 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.64212 -0.00002 -0.00003 -0.00003 -0.00006 2.64207 R14 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R15 2.62795 0.00000 0.00000 0.00000 0.00000 2.62794 R16 2.05341 0.00000 0.00001 0.00000 0.00000 2.05342 R17 2.05013 0.00002 -0.00002 0.00006 0.00004 2.05017 R18 2.64347 0.00001 0.00003 0.00003 0.00007 2.64353 R19 2.65137 -0.00002 -0.00002 -0.00003 -0.00005 2.65132 R20 2.63923 -0.00001 -0.00001 -0.00002 -0.00003 2.63919 R21 2.05648 -0.00001 0.00002 -0.00004 -0.00003 2.05645 R22 2.63636 0.00001 0.00001 0.00002 0.00003 2.63639 R23 2.05372 0.00000 0.00000 0.00000 0.00000 2.05371 R24 2.64195 -0.00002 -0.00001 -0.00003 -0.00004 2.64192 R25 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R26 2.63317 0.00001 0.00002 0.00002 0.00004 2.63321 R27 2.05373 0.00000 0.00000 0.00000 0.00000 2.05372 R28 2.05223 0.00000 0.00002 0.00001 0.00002 2.05226 R29 1.83317 0.00003 -0.00014 0.00003 -0.00011 1.83306 A1 1.91839 -0.00002 0.00035 -0.00021 0.00014 1.91852 A2 1.85538 0.00004 -0.00003 0.00011 0.00009 1.85546 A3 1.90852 0.00000 -0.00026 0.00013 -0.00012 1.90840 A4 1.95432 -0.00003 -0.00004 -0.00010 -0.00014 1.95418 A5 1.90075 0.00003 -0.00017 0.00021 0.00004 1.90079 A6 1.92588 -0.00003 0.00015 -0.00015 0.00000 1.92588 A7 2.09016 -0.00004 -0.00007 -0.00027 -0.00034 2.08983 A8 2.08308 0.00006 0.00014 0.00034 0.00048 2.08356 A9 2.10949 -0.00002 -0.00008 -0.00007 -0.00015 2.10934 A10 2.16371 0.00014 0.00000 0.00049 0.00050 2.16420 A11 2.04483 -0.00010 0.00008 -0.00040 -0.00031 2.04451 A12 2.07465 -0.00004 -0.00008 -0.00010 -0.00018 2.07447 A13 2.10212 0.00001 0.00006 0.00001 0.00006 2.10218 A14 2.10688 0.00004 -0.00010 0.00023 0.00012 2.10701 A15 2.07416 -0.00004 0.00005 -0.00023 -0.00019 2.07397 A16 2.09669 0.00002 -0.00003 0.00007 0.00004 2.09673 A17 2.08993 -0.00001 0.00005 -0.00007 -0.00001 2.08992 A18 2.09656 0.00000 -0.00002 0.00000 -0.00003 2.09654 A19 2.09248 -0.00001 0.00001 -0.00006 -0.00005 2.09243 A20 2.09464 0.00001 0.00002 0.00002 0.00004 2.09468 A21 2.09606 0.00001 -0.00003 0.00004 0.00001 2.09608 A22 2.09430 -0.00001 0.00003 -0.00005 -0.00002 2.09427 A23 2.09577 0.00001 -0.00004 0.00006 0.00002 2.09579 A24 2.09312 0.00000 0.00001 -0.00001 0.00001 2.09312 A25 2.10613 0.00004 0.00002 0.00013 0.00015 2.10628 A26 2.06047 -0.00001 -0.00005 -0.00005 -0.00010 2.06037 A27 2.11659 -0.00002 0.00003 -0.00008 -0.00005 2.11654 A28 2.11964 -0.00001 -0.00011 0.00001 -0.00009 2.11955 A29 2.08246 0.00001 0.00011 -0.00005 0.00006 2.08253 A30 2.08058 0.00001 -0.00002 0.00003 0.00001 2.08059 A31 2.10377 0.00000 0.00001 -0.00001 -0.00001 2.10376 A32 2.08997 0.00000 -0.00003 -0.00002 -0.00005 2.08992 A33 2.08940 0.00001 0.00002 0.00004 0.00006 2.08946 A34 2.09373 -0.00001 0.00000 -0.00002 -0.00002 2.09371 A35 2.09166 0.00001 -0.00001 0.00004 0.00003 2.09169 A36 2.09778 0.00000 0.00001 -0.00002 -0.00001 2.09777 A37 2.09109 0.00001 -0.00001 0.00004 0.00003 2.09112 A38 2.09584 0.00000 0.00000 -0.00003 -0.00003 2.09581 A39 2.09625 0.00000 0.00001 -0.00001 0.00000 2.09625 A40 2.09848 0.00000 0.00000 -0.00001 -0.00001 2.09846 A41 2.09471 0.00000 0.00003 0.00001 0.00004 2.09474 A42 2.09000 0.00000 -0.00002 0.00000 -0.00002 2.08997 A43 2.09870 0.00000 0.00002 -0.00002 0.00000 2.09869 A44 2.07585 0.00000 0.00008 -0.00002 0.00006 2.07591 A45 2.10864 0.00000 -0.00010 0.00004 -0.00006 2.10858 A46 1.86328 -0.00002 0.00025 0.00001 0.00026 1.86354 D1 1.48014 0.00001 -0.00140 -0.00113 -0.00253 1.47761 D2 -1.62966 0.00001 -0.00121 -0.00102 -0.00222 -1.63189 D3 -2.68463 -0.00001 -0.00127 -0.00130 -0.00257 -2.68720 D4 0.48875 -0.00001 -0.00108 -0.00118 -0.00227 0.48648 D5 -0.60559 -0.00001 -0.00125 -0.00134 -0.00259 -0.60817 D6 2.56780 -0.00002 -0.00105 -0.00123 -0.00228 2.56552 D7 -2.09114 0.00000 -0.00144 -0.00052 -0.00196 -2.09310 D8 1.08461 0.00000 -0.00104 -0.00038 -0.00141 1.08319 D9 2.13400 -0.00003 -0.00161 -0.00046 -0.00207 2.13193 D10 -0.97344 -0.00002 -0.00120 -0.00032 -0.00152 -0.97496 D11 -0.00068 0.00001 -0.00165 -0.00036 -0.00201 -0.00268 D12 -3.10811 0.00001 -0.00124 -0.00021 -0.00146 -3.10957 D13 -2.92082 0.00001 -0.00014 0.00295 0.00281 -2.91800 D14 -0.82556 0.00000 0.00024 0.00271 0.00295 -0.82261 D15 1.29472 0.00000 0.00010 0.00281 0.00291 1.29763 D16 0.02557 0.00002 0.00144 0.00247 0.00391 0.02948 D17 -3.11778 0.00002 0.00133 0.00269 0.00402 -3.11376 D18 3.13488 0.00002 0.00125 0.00236 0.00361 3.13849 D19 -0.00847 0.00003 0.00114 0.00259 0.00372 -0.00475 D20 -3.14117 0.00000 -0.00018 0.00022 0.00004 -3.14113 D21 -0.00755 0.00001 -0.00023 0.00049 0.00026 -0.00729 D22 0.00221 0.00000 -0.00006 -0.00001 -0.00007 0.00214 D23 3.13584 0.00000 -0.00011 0.00026 0.00014 3.13598 D24 -3.13877 -0.00001 0.00006 -0.00028 -0.00022 -3.13899 D25 0.00209 -0.00001 0.00003 -0.00032 -0.00029 0.00179 D26 0.00116 0.00000 -0.00004 -0.00007 -0.00011 0.00105 D27 -3.14117 0.00000 -0.00008 -0.00011 -0.00019 -3.14136 D28 -0.00422 0.00000 0.00010 0.00007 0.00017 -0.00405 D29 3.13868 0.00000 0.00011 0.00016 0.00026 3.13894 D30 -3.13800 0.00000 0.00015 -0.00019 -0.00004 -3.13804 D31 0.00490 0.00000 0.00016 -0.00010 0.00005 0.00495 D32 0.00286 0.00000 -0.00003 -0.00006 -0.00009 0.00277 D33 -3.13863 0.00000 -0.00003 -0.00006 -0.00008 -3.13871 D34 -3.14005 0.00000 -0.00004 -0.00014 -0.00018 -3.14023 D35 0.00165 0.00000 -0.00003 -0.00014 -0.00017 0.00148 D36 0.00049 0.00000 -0.00007 -0.00002 -0.00009 0.00040 D37 -3.14142 0.00000 -0.00006 -0.00009 -0.00015 -3.14157 D38 -3.14121 0.00000 -0.00008 -0.00002 -0.00010 -3.14131 D39 0.00006 0.00000 -0.00007 -0.00009 -0.00015 -0.00010 D40 -0.00251 0.00000 0.00011 0.00008 0.00019 -0.00231 D41 3.13985 0.00000 0.00015 0.00012 0.00027 3.14012 D42 3.13941 0.00000 0.00010 0.00015 0.00025 3.13966 D43 -0.00142 0.00000 0.00014 0.00019 0.00033 -0.00110 D44 -3.11565 0.00001 0.00044 0.00028 0.00073 -3.11493 D45 0.01595 0.00001 0.00070 0.00036 0.00106 0.01701 D46 -0.00818 0.00000 0.00004 0.00014 0.00018 -0.00800 D47 3.12342 0.00001 0.00030 0.00021 0.00051 3.12394 D48 3.11432 -0.00001 -0.00041 -0.00026 -0.00066 3.11366 D49 -0.02772 -0.00001 -0.00031 -0.00029 -0.00060 -0.02832 D50 0.00612 0.00000 -0.00001 -0.00012 -0.00012 0.00599 D51 -3.13593 0.00000 0.00009 -0.00015 -0.00006 -3.13599 D52 0.00399 0.00000 -0.00002 -0.00005 -0.00007 0.00392 D53 3.13930 0.00000 0.00004 -0.00015 -0.00010 3.13920 D54 -3.12761 0.00000 -0.00028 -0.00012 -0.00040 -3.12802 D55 0.00770 -0.00001 -0.00022 -0.00022 -0.00044 0.00726 D56 0.00233 0.00000 -0.00003 -0.00006 -0.00010 0.00223 D57 3.14077 0.00000 0.00006 -0.00016 -0.00011 3.14066 D58 -3.13296 0.00000 -0.00010 0.00003 -0.00006 -3.13302 D59 0.00548 0.00000 0.00000 -0.00007 -0.00007 0.00541 D60 -0.00437 0.00000 0.00007 0.00008 0.00015 -0.00422 D61 3.13962 0.00000 0.00004 0.00016 0.00020 3.13983 D62 3.14037 0.00000 -0.00003 0.00019 0.00016 3.14053 D63 0.00118 0.00001 -0.00005 0.00027 0.00021 0.00140 D64 0.00012 0.00000 -0.00005 0.00000 -0.00004 0.00008 D65 -3.14101 0.00000 -0.00015 0.00004 -0.00011 -3.14112 D66 3.13931 0.00000 -0.00002 -0.00007 -0.00009 3.13922 D67 -0.00181 0.00000 -0.00012 -0.00004 -0.00016 -0.00197 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.012589 0.001800 NO RMS Displacement 0.002873 0.001200 NO Predicted change in Energy=-4.351359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095773 -0.063831 0.030677 2 6 0 0.059453 -0.150811 1.574191 3 6 0 1.328270 0.004048 2.357897 4 6 0 2.580901 0.262920 1.780224 5 6 0 3.715359 0.392948 2.581246 6 6 0 3.611855 0.270978 3.967527 7 6 0 2.368582 0.014628 4.553445 8 6 0 1.237967 -0.118812 3.754818 9 1 0 0.263416 -0.319148 4.187399 10 1 0 2.284392 -0.080915 5.632580 11 1 0 4.496597 0.375307 4.590055 12 1 0 4.679858 0.590889 2.121777 13 1 0 2.686125 0.358258 0.705260 14 8 0 -0.997559 -0.378323 2.135198 15 6 0 0.457370 -1.422392 -0.557662 16 6 0 1.597029 -1.594283 -1.350473 17 6 0 1.893389 -2.840775 -1.906279 18 6 0 1.046767 -3.925436 -1.675862 19 6 0 -0.097879 -3.759170 -0.890584 20 6 0 -0.392437 -2.516135 -0.334023 21 1 0 -1.278773 -2.376507 0.277799 22 1 0 -0.760605 -4.601417 -0.710273 23 1 0 1.275030 -4.896021 -2.108102 24 1 0 2.780578 -2.961128 -2.522314 25 1 0 2.253323 -0.747891 -1.543192 26 8 0 -1.195157 0.363655 -0.374878 27 1 0 -1.247645 0.224956 -1.333490 28 1 0 0.855419 0.670613 -0.275079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546389 0.000000 3 C 2.634314 1.499358 0.000000 4 C 3.056721 2.563459 1.403497 0.000000 5 C 4.451455 3.830860 2.428852 1.394826 0.000000 6 C 5.289019 4.304129 2.806585 2.418104 1.395480 7 C 5.062336 3.772983 2.429566 2.792397 2.417954 8 C 3.895748 2.478921 1.405218 2.418307 2.788663 9 H 4.167929 2.626556 2.141366 3.391759 3.873334 10 H 6.014287 4.628796 3.412467 3.879018 3.403358 11 H 6.352009 5.390777 3.893412 3.402598 2.155448 12 H 5.080865 4.711487 3.410759 2.151707 1.086532 13 H 2.709824 2.813112 2.168050 1.084301 2.140058 14 O 2.392339 1.218098 2.367548 3.652748 4.796396 15 C 1.524003 2.513972 3.360607 3.579856 4.874700 16 C 2.550222 3.605747 4.047085 3.770739 4.888233 17 C 3.833360 4.765806 5.157090 4.867844 5.823610 18 C 4.327663 5.077936 5.638378 5.642732 6.625164 19 C 3.813365 4.372656 5.171880 5.521439 6.620761 20 C 2.526885 3.072498 4.069224 4.586276 5.816833 21 H 2.701651 2.902620 4.097624 4.911307 6.157686 22 H 4.676760 5.069435 5.915013 6.405467 7.470746 23 H 5.414341 6.128126 6.630132 6.590830 7.477860 24 H 4.703220 5.664253 5.892191 5.380166 6.178185 25 H 2.756815 3.858452 4.079170 3.489147 4.522174 26 O 1.419056 2.374362 3.736986 4.348934 5.731727 27 H 1.936265 3.210034 4.506715 4.935020 6.323353 28 H 1.099981 2.174420 2.756893 2.714364 4.051536 6 7 8 9 10 6 C 0.000000 7 C 1.398122 0.000000 8 C 2.415062 1.390648 0.000000 9 H 3.407145 2.162664 1.084901 0.000000 10 H 2.158330 1.086622 2.149984 2.495925 0.000000 11 H 1.086827 2.158675 3.400065 4.308621 2.487739 12 H 2.156332 3.403981 3.875192 4.959831 4.302943 13 H 3.392194 3.876525 3.409481 4.295776 4.963138 14 O 5.002571 4.163320 2.772741 2.409376 4.805344 15 C 5.770235 5.642799 4.572323 4.875487 6.592167 16 C 5.984968 6.167669 5.326343 5.837167 7.178145 17 C 6.865693 7.078642 6.315590 6.793256 8.037668 18 C 7.485814 7.488363 6.634699 6.927972 8.350172 19 C 7.321575 7.068411 6.051153 6.144119 7.858526 20 C 6.504282 6.157543 5.012384 5.069532 6.978256 21 H 6.673942 6.107526 4.849827 4.679321 6.829316 22 H 8.046145 7.668534 6.635139 6.585867 8.362937 23 H 8.310950 8.347846 7.562864 7.848851 9.171815 24 H 7.297641 7.687082 7.061217 7.637828 8.662800 25 H 5.766431 6.145218 5.430985 6.081384 7.206769 26 O 6.478614 6.091833 4.817391 4.838185 6.956612 27 H 7.191498 6.912116 5.673387 5.749746 7.816327 28 H 5.075170 5.102413 4.124270 4.609101 6.124311 11 12 13 14 15 11 H 0.000000 12 H 2.484443 0.000000 13 H 4.285992 2.456747 0.000000 14 O 6.064654 5.759567 4.019552 0.000000 15 C 6.785725 5.390927 3.119781 3.233944 0.000000 16 C 6.897583 5.131796 3.037200 4.512243 1.398898 17 C 7.702093 5.980465 4.205043 5.545700 2.427494 18 C 8.346223 6.929546 5.167908 5.593341 2.804102 19 C 8.260781 7.129102 5.220212 4.625463 2.424803 20 C 7.517289 6.435272 4.338178 3.321666 1.403019 21 H 7.715110 6.907313 4.835502 2.742581 2.150006 22 H 8.972147 8.036118 6.203391 5.097782 3.407779 23 H 9.112118 7.719514 6.124838 6.601503 3.890826 24 H 8.041287 6.147492 4.630818 6.529748 3.409525 25 H 6.626505 4.594823 2.542916 4.922943 2.156772 26 O 7.552930 6.387544 4.028781 2.624891 2.440127 27 H 8.252715 6.870812 4.432699 3.529629 2.494542 28 H 6.083988 4.514156 2.100027 3.216089 2.149177 16 17 18 19 20 16 C 0.000000 17 C 1.396600 0.000000 18 C 2.417218 1.395116 0.000000 19 C 2.787641 2.416657 1.398042 0.000000 20 C 2.416807 2.793275 2.420325 1.393435 0.000000 21 H 3.396083 3.879221 3.409415 2.161339 1.086008 22 H 3.874423 3.402055 2.157755 1.086784 2.150701 23 H 3.402816 2.155721 1.086724 2.158624 3.404653 24 H 2.154592 1.086779 2.156959 3.403664 3.880034 25 H 1.088229 2.154425 3.401495 3.875803 3.404236 26 O 3.547056 4.706663 5.011495 4.297401 2.989852 27 H 3.376697 4.426385 4.754713 4.170298 3.040377 28 H 2.614614 4.008496 4.808583 4.572811 3.422861 21 22 23 24 25 21 H 0.000000 22 H 2.488978 0.000000 23 H 4.308408 2.486871 0.000000 24 H 4.965959 4.302792 2.486374 0.000000 25 H 4.294660 4.962578 4.299204 2.476912 0.000000 26 O 2.818061 4.995325 6.063834 5.610003 3.806903 27 H 3.060202 4.890755 5.760930 5.271718 3.639668 28 H 3.761036 5.531295 5.875666 4.684639 2.361017 26 27 28 26 O 0.000000 27 H 0.970015 0.000000 28 H 2.075824 2.396189 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638372 1.053794 -1.014141 2 6 0 0.553949 1.305257 -0.062061 3 6 0 1.691789 0.329687 -0.021353 4 6 0 1.774824 -0.813456 -0.831372 5 6 0 2.869117 -1.672567 -0.731420 6 6 0 3.894791 -1.398167 0.174153 7 6 0 3.822805 -0.261306 0.984775 8 6 0 2.730103 0.593414 0.888037 9 1 0 2.652408 1.480445 1.507836 10 1 0 4.619714 -0.044614 1.690982 11 1 0 4.747863 -2.067440 0.248553 12 1 0 2.920533 -2.555659 -1.362336 13 1 0 0.988316 -1.048780 -1.539705 14 8 0 0.538906 2.278454 0.670349 15 6 0 -1.646405 0.123814 -0.349618 16 6 0 -1.983255 -1.110703 -0.914787 17 6 0 -2.933061 -1.934187 -0.306318 18 6 0 -3.557318 -1.524915 0.872303 19 6 0 -3.230957 -0.289146 1.438769 20 6 0 -2.281598 0.531531 0.833072 21 1 0 -2.020601 1.493072 1.265199 22 1 0 -3.716377 0.033745 2.355943 23 1 0 -4.297298 -2.163751 1.346949 24 1 0 -3.187870 -2.890044 -0.756316 25 1 0 -1.508037 -1.428190 -1.840861 26 8 0 -1.197337 2.326931 -1.297687 27 1 0 -2.056262 2.167904 -1.719456 28 1 0 -0.273418 0.581938 -1.938327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8860748 0.3467061 0.2982535 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.0454252494 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000613 -0.000105 -0.000025 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -691.145493482 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0095 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 0.000016063 -0.000001145 0.000056068 2 6 -0.000173503 -0.000065014 0.000005696 3 6 0.000172190 0.000021478 0.000000216 4 6 -0.000054084 -0.000012175 0.000027212 5 6 -0.000010355 0.000002094 -0.000006899 6 6 0.000001673 -0.000001672 0.000015714 7 6 0.000011591 0.000002000 0.000019922 8 6 -0.000002446 -0.000006911 -0.000023971 9 1 0.000001111 0.000001957 0.000011263 10 1 -0.000001487 -0.000001954 -0.000002030 11 1 0.000003324 -0.000000454 -0.000006431 12 1 -0.000002911 0.000001430 -0.000006997 13 1 0.000022714 0.000016964 -0.000013909 14 8 0.000079081 0.000033991 -0.000053821 15 6 -0.000000360 -0.000004603 0.000001206 16 6 0.000000302 -0.000001025 0.000003830 17 6 0.000003661 0.000008774 0.000002712 18 6 -0.000009531 0.000003800 0.000010921 19 6 0.000003517 -0.000002162 -0.000005624 20 6 -0.000000467 -0.000000577 0.000000661 21 1 -0.000000076 -0.000000940 0.000000066 22 1 0.000002062 -0.000003044 0.000002558 23 1 -0.000003824 -0.000000258 -0.000003736 24 1 -0.000004339 -0.000002394 -0.000001760 25 1 -0.000008246 -0.000001957 0.000003226 26 8 -0.000005585 0.000031816 0.000040755 27 1 0.000020650 -0.000013838 -0.000076172 28 1 -0.000060722 -0.000004180 -0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173503 RMS 0.000034195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122031 RMS 0.000020812 Search for a local minimum. Step number 11 out of a maximum of 152 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 3 4 2 5 6 7 8 9 10 11 DE= -7.58D-07 DEPred=-4.35D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.19D-02 DXMaxT set to 3.09D-01 ITU= 0 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00205 0.00230 0.00613 0.00803 0.01418 Eigenvalues --- 0.01730 0.02021 0.02089 0.02103 0.02110 Eigenvalues --- 0.02125 0.02127 0.02135 0.02137 0.02141 Eigenvalues --- 0.02147 0.02148 0.02148 0.02154 0.02158 Eigenvalues --- 0.02169 0.02254 0.03706 0.06448 0.07092 Eigenvalues --- 0.08142 0.15567 0.15856 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16037 0.16739 0.18099 0.19867 0.21846 Eigenvalues --- 0.21998 0.22009 0.22023 0.22389 0.23515 Eigenvalues --- 0.23928 0.25862 0.25984 0.28099 0.30057 Eigenvalues --- 0.31827 0.33800 0.35007 0.35168 0.35180 Eigenvalues --- 0.35183 0.35189 0.35197 0.35231 0.35243 Eigenvalues --- 0.35447 0.35648 0.37571 0.41827 0.41900 Eigenvalues --- 0.41989 0.42842 0.45401 0.45569 0.45783 Eigenvalues --- 0.46085 0.46213 0.46304 0.46491 0.46648 Eigenvalues --- 0.47209 0.55194 0.88629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.18972246D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55737 -0.45614 -0.24163 0.13471 0.00568 Iteration 1 RMS(Cart)= 0.00290904 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92225 -0.00003 -0.00022 0.00000 -0.00022 2.92203 R2 2.87995 0.00000 -0.00017 0.00012 -0.00005 2.87990 R3 2.68163 0.00000 -0.00008 0.00007 -0.00001 2.68162 R4 2.07866 -0.00004 -0.00005 -0.00004 -0.00009 2.07857 R5 2.83338 0.00012 0.00037 0.00013 0.00050 2.83387 R6 2.30187 -0.00010 -0.00019 0.00002 -0.00016 2.30171 R7 2.65222 -0.00004 0.00002 -0.00004 -0.00003 2.65220 R8 2.65548 0.00001 -0.00001 0.00000 -0.00001 2.65547 R9 2.63584 0.00000 -0.00007 0.00005 -0.00003 2.63581 R10 2.04903 0.00002 0.00006 -0.00001 0.00005 2.04908 R11 2.63707 0.00001 0.00006 -0.00002 0.00004 2.63712 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.64207 -0.00001 -0.00004 0.00000 -0.00004 2.64203 R14 2.05381 0.00000 0.00000 0.00000 0.00000 2.05380 R15 2.62794 0.00001 -0.00001 0.00004 0.00003 2.62797 R16 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R17 2.05017 0.00000 0.00003 -0.00001 0.00002 2.05019 R18 2.64353 -0.00001 0.00002 -0.00001 0.00002 2.64355 R19 2.65132 0.00000 -0.00004 0.00002 -0.00001 2.65131 R20 2.63919 0.00000 -0.00002 0.00000 -0.00002 2.63917 R21 2.05645 -0.00001 -0.00002 0.00000 -0.00002 2.05643 R22 2.63639 0.00000 0.00002 0.00001 0.00002 2.63641 R23 2.05371 0.00000 0.00000 0.00000 -0.00001 2.05371 R24 2.64192 -0.00001 -0.00003 -0.00001 -0.00004 2.64187 R25 2.05361 0.00000 0.00000 0.00000 0.00000 2.05362 R26 2.63321 0.00000 0.00002 0.00000 0.00002 2.63323 R27 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R28 2.05226 0.00000 0.00001 0.00000 0.00001 2.05227 R29 1.83306 0.00008 -0.00001 0.00009 0.00008 1.83314 A1 1.91852 -0.00005 0.00010 -0.00017 -0.00007 1.91845 A2 1.85546 0.00008 0.00021 0.00036 0.00057 1.85604 A3 1.90840 0.00000 -0.00014 -0.00003 -0.00017 1.90823 A4 1.95418 -0.00002 -0.00010 0.00003 -0.00007 1.95411 A5 1.90079 0.00003 0.00008 -0.00001 0.00007 1.90086 A6 1.92588 -0.00004 -0.00014 -0.00019 -0.00033 1.92554 A7 2.08983 -0.00004 -0.00039 0.00006 -0.00033 2.08950 A8 2.08356 0.00000 0.00035 -0.00007 0.00028 2.08384 A9 2.10934 0.00003 0.00004 0.00000 0.00004 2.10938 A10 2.16420 0.00003 0.00026 0.00008 0.00034 2.16454 A11 2.04451 -0.00003 -0.00017 -0.00009 -0.00026 2.04426 A12 2.07447 0.00000 -0.00009 0.00001 -0.00008 2.07439 A13 2.10218 -0.00001 0.00002 -0.00003 -0.00001 2.10217 A14 2.10701 0.00003 0.00011 0.00011 0.00022 2.10722 A15 2.07397 -0.00002 -0.00013 -0.00008 -0.00020 2.07377 A16 2.09673 0.00002 0.00005 0.00004 0.00008 2.09682 A17 2.08992 -0.00001 -0.00005 -0.00002 -0.00006 2.08985 A18 2.09654 0.00000 0.00000 -0.00002 -0.00002 2.09652 A19 2.09243 -0.00001 -0.00004 -0.00002 -0.00006 2.09237 A20 2.09468 0.00000 0.00003 -0.00003 0.00000 2.09468 A21 2.09608 0.00001 0.00001 0.00005 0.00006 2.09613 A22 2.09427 -0.00001 -0.00004 -0.00001 -0.00006 2.09422 A23 2.09579 0.00001 0.00004 0.00003 0.00006 2.09585 A24 2.09312 0.00000 0.00001 -0.00001 -0.00001 2.09312 A25 2.10628 0.00001 0.00010 0.00001 0.00012 2.10640 A26 2.06037 0.00000 -0.00004 0.00003 -0.00002 2.06035 A27 2.11654 -0.00002 -0.00006 -0.00004 -0.00010 2.11644 A28 2.11955 0.00000 -0.00007 0.00002 -0.00005 2.11950 A29 2.08253 0.00000 0.00003 0.00001 0.00004 2.08257 A30 2.08059 0.00000 0.00002 -0.00002 0.00000 2.08060 A31 2.10376 0.00000 -0.00001 0.00000 0.00000 2.10376 A32 2.08992 0.00000 -0.00003 -0.00003 -0.00006 2.08986 A33 2.08946 0.00001 0.00004 0.00003 0.00007 2.08953 A34 2.09371 0.00000 -0.00002 0.00001 -0.00001 2.09370 A35 2.09169 0.00000 0.00003 0.00001 0.00004 2.09173 A36 2.09777 0.00000 -0.00001 -0.00002 -0.00003 2.09774 A37 2.09112 0.00000 0.00003 0.00000 0.00003 2.09115 A38 2.09581 0.00000 -0.00002 0.00001 -0.00001 2.09580 A39 2.09625 0.00000 -0.00001 0.00000 -0.00001 2.09624 A40 2.09846 0.00000 -0.00001 -0.00001 -0.00002 2.09844 A41 2.09474 0.00000 0.00002 0.00000 0.00001 2.09476 A42 2.08997 0.00000 -0.00001 0.00001 0.00001 2.08998 A43 2.09869 0.00000 -0.00001 0.00002 0.00001 2.09870 A44 2.07591 0.00000 0.00003 0.00002 0.00005 2.07596 A45 2.10858 0.00000 -0.00002 -0.00004 -0.00006 2.10852 A46 1.86354 -0.00005 -0.00003 -0.00005 -0.00008 1.86347 D1 1.47761 0.00000 -0.00070 -0.00086 -0.00156 1.47606 D2 -1.63189 0.00000 -0.00054 -0.00053 -0.00106 -1.63295 D3 -2.68720 0.00000 -0.00064 -0.00069 -0.00133 -2.68854 D4 0.48648 0.00000 -0.00048 -0.00036 -0.00084 0.48564 D5 -0.60817 0.00000 -0.00077 -0.00073 -0.00149 -0.60967 D6 2.56552 0.00000 -0.00061 -0.00040 -0.00100 2.56451 D7 -2.09310 0.00003 -0.00110 0.00129 0.00018 -2.09292 D8 1.08319 0.00002 -0.00078 0.00121 0.00043 1.08362 D9 2.13193 -0.00003 -0.00136 0.00092 -0.00044 2.13149 D10 -0.97496 -0.00003 -0.00104 0.00085 -0.00020 -0.97516 D11 -0.00268 0.00001 -0.00117 0.00115 -0.00002 -0.00270 D12 -3.10957 0.00001 -0.00085 0.00107 0.00023 -3.10935 D13 -2.91800 0.00001 0.00058 0.00092 0.00150 -2.91650 D14 -0.82261 -0.00001 0.00078 0.00096 0.00174 -0.82087 D15 1.29763 -0.00001 0.00070 0.00084 0.00154 1.29917 D16 0.02948 0.00002 0.00210 0.00249 0.00459 0.03407 D17 -3.11376 0.00001 0.00216 0.00226 0.00442 -3.10934 D18 3.13849 0.00002 0.00194 0.00215 0.00410 -3.14060 D19 -0.00475 0.00001 0.00200 0.00192 0.00393 -0.00082 D20 -3.14113 0.00000 0.00006 -0.00016 -0.00010 -3.14123 D21 -0.00729 0.00001 0.00020 0.00014 0.00034 -0.00695 D22 0.00214 0.00000 0.00000 0.00007 0.00008 0.00221 D23 3.13598 0.00001 0.00014 0.00038 0.00051 3.13649 D24 -3.13899 0.00000 -0.00016 0.00006 -0.00011 -3.13910 D25 0.00179 0.00000 -0.00019 0.00007 -0.00012 0.00167 D26 0.00105 0.00000 -0.00011 -0.00016 -0.00027 0.00078 D27 -3.14136 0.00000 -0.00013 -0.00015 -0.00028 3.14155 D28 -0.00405 0.00000 0.00009 0.00008 0.00017 -0.00388 D29 3.13894 0.00000 0.00014 0.00005 0.00020 3.13914 D30 -3.13804 0.00000 -0.00004 -0.00021 -0.00026 -3.13830 D31 0.00495 0.00000 0.00001 -0.00024 -0.00023 0.00472 D32 0.00277 0.00000 -0.00008 -0.00016 -0.00023 0.00253 D33 -3.13871 0.00000 -0.00005 -0.00010 -0.00015 -3.13886 D34 -3.14023 0.00000 -0.00013 -0.00013 -0.00026 -3.14049 D35 0.00148 0.00000 -0.00011 -0.00007 -0.00017 0.00131 D36 0.00040 0.00000 -0.00003 0.00007 0.00004 0.00044 D37 -3.14157 0.00000 -0.00008 0.00011 0.00003 -3.14154 D38 -3.14131 0.00000 -0.00006 0.00001 -0.00005 -3.14135 D39 -0.00010 0.00000 -0.00011 0.00005 -0.00006 -0.00016 D40 -0.00231 0.00000 0.00012 0.00009 0.00021 -0.00210 D41 3.14012 0.00000 0.00014 0.00008 0.00022 3.14034 D42 3.13966 0.00000 0.00018 0.00005 0.00023 3.13989 D43 -0.00110 0.00000 0.00020 0.00004 0.00024 -0.00086 D44 -3.11493 0.00000 0.00045 -0.00009 0.00036 -3.11457 D45 0.01701 0.00000 0.00059 -0.00003 0.00056 0.01757 D46 -0.00800 0.00000 0.00013 -0.00002 0.00012 -0.00789 D47 3.12394 0.00000 0.00027 0.00005 0.00032 3.12426 D48 3.11366 0.00000 -0.00041 0.00009 -0.00033 3.11334 D49 -0.02832 0.00000 -0.00033 0.00009 -0.00024 -0.02855 D50 0.00599 0.00000 -0.00010 0.00001 -0.00009 0.00591 D51 -3.13599 0.00000 -0.00002 0.00002 0.00000 -3.13599 D52 0.00392 0.00000 -0.00003 0.00000 -0.00004 0.00388 D53 3.13920 0.00000 -0.00015 0.00011 -0.00004 3.13916 D54 -3.12802 0.00000 -0.00018 -0.00007 -0.00024 -3.12826 D55 0.00726 0.00000 -0.00029 0.00005 -0.00024 0.00702 D56 0.00223 0.00000 -0.00009 0.00003 -0.00006 0.00217 D57 3.14066 0.00000 -0.00016 0.00007 -0.00009 3.14057 D58 -3.13302 0.00000 0.00002 -0.00009 -0.00007 -3.13309 D59 0.00541 0.00000 -0.00004 -0.00005 -0.00009 0.00532 D60 -0.00422 0.00000 0.00012 -0.00003 0.00009 -0.00413 D61 3.13983 0.00000 0.00014 0.00000 0.00014 3.13997 D62 3.14053 0.00000 0.00019 -0.00007 0.00011 3.14065 D63 0.00140 0.00000 0.00020 -0.00004 0.00016 0.00156 D64 0.00008 0.00000 -0.00002 0.00001 -0.00002 0.00006 D65 -3.14112 0.00000 -0.00011 0.00000 -0.00011 -3.14123 D66 3.13922 0.00000 -0.00004 -0.00002 -0.00006 3.13916 D67 -0.00197 0.00000 -0.00013 -0.00003 -0.00016 -0.00213 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.015032 0.001800 NO RMS Displacement 0.002909 0.001200 NO Predicted change in Energy=-2.344587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095527 -0.062977 0.029811 2 6 0 0.058782 -0.148572 1.573277 3 6 0 1.328156 0.005128 2.356812 4 6 0 2.580390 0.266848 1.779595 5 6 0 3.714914 0.395554 2.580712 6 6 0 3.612012 0.269214 3.966668 7 6 0 2.369140 0.010073 4.552164 8 6 0 1.238421 -0.121818 3.753400 9 1 0 0.264139 -0.324060 4.185727 10 1 0 2.285291 -0.088870 5.631018 11 1 0 4.496884 0.372398 4.589197 12 1 0 4.679056 0.595916 2.121545 13 1 0 2.685415 0.365890 0.704921 14 8 0 -0.998353 -0.374485 2.134508 15 6 0 0.457344 -1.422067 -0.557104 16 6 0 1.597384 -1.594659 -1.349229 17 6 0 1.893778 -2.841534 -1.904127 18 6 0 1.046830 -3.925900 -1.673443 19 6 0 -0.098106 -3.758986 -0.888766 20 6 0 -0.392716 -2.515536 -0.333131 21 1 0 -1.279359 -2.375419 0.278143 22 1 0 -0.761004 -4.601034 -0.708151 23 1 0 1.275081 -4.896771 -2.105049 24 1 0 2.781228 -2.962467 -2.519667 25 1 0 2.254000 -0.748527 -1.541924 26 8 0 -1.194976 0.364354 -0.377245 27 1 0 -1.247139 0.223334 -1.335578 28 1 0 0.855280 0.671177 -0.276203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546274 0.000000 3 C 2.634188 1.499621 0.000000 4 C 3.056971 2.563913 1.403483 0.000000 5 C 4.451664 3.831227 2.428821 1.394811 0.000000 6 C 5.289127 4.304453 2.806666 2.418168 1.395502 7 C 5.062246 3.773155 2.429659 2.792436 2.417918 8 C 3.895483 2.478952 1.405214 2.418232 2.788528 9 H 4.167521 2.626379 2.141362 3.391705 3.873211 10 H 6.014089 4.628842 3.412531 3.879056 3.403359 11 H 6.352126 5.391098 3.893490 3.402639 2.155464 12 H 5.081165 4.711878 3.410705 2.151654 1.086531 13 H 2.710576 2.813879 2.168189 1.084327 2.139939 14 O 2.392354 1.218011 2.367736 3.653036 4.796555 15 C 1.523977 2.513795 3.359480 3.580491 4.874566 16 C 2.550172 3.605483 4.045559 3.771081 4.887670 17 C 3.833301 4.765668 5.155484 4.868602 5.823148 18 C 4.327612 5.077956 5.636939 5.643971 6.625064 19 C 3.813366 4.372798 5.170741 5.522847 6.620922 20 C 2.526886 3.072582 4.068285 4.587443 5.817005 21 H 2.701734 2.902902 4.097195 4.912596 6.158155 22 H 4.676771 5.069652 5.913993 6.407032 7.471034 23 H 5.414291 6.128202 6.628699 6.592212 7.477824 24 H 4.703177 5.664089 5.890508 5.380749 6.177535 25 H 2.756689 3.857901 4.077416 3.488554 4.520987 26 O 1.419050 2.374770 3.737687 4.349121 5.732146 27 H 1.936237 3.210168 4.507051 4.935198 6.323682 28 H 1.099933 2.174161 2.756810 2.714000 4.051597 6 7 8 9 10 6 C 0.000000 7 C 1.398102 0.000000 8 C 2.415020 1.390664 0.000000 9 H 3.407083 2.162626 1.084912 0.000000 10 H 2.158349 1.086621 2.149994 2.495844 0.000000 11 H 1.086825 2.158691 3.400057 4.308593 2.487831 12 H 2.156339 3.403944 3.875057 4.959708 4.302958 13 H 3.392186 3.876586 3.409527 4.295884 4.963199 14 O 5.002661 4.163287 2.772690 2.409134 4.805151 15 C 5.768611 5.640090 4.569592 4.872104 6.588753 16 C 5.982601 6.164189 5.323058 5.833327 7.173875 17 C 6.862603 7.073989 6.311415 6.788204 8.031741 18 C 7.482646 7.483219 6.630111 6.922119 8.343365 19 C 7.318922 7.063769 6.046901 6.138438 7.852256 20 C 6.502380 6.154077 5.009015 5.064988 6.973630 21 H 6.672691 6.104865 4.847200 4.675433 6.825563 22 H 8.043414 7.663616 6.630725 6.579776 8.356111 23 H 8.307491 8.342217 7.557973 7.842548 9.164234 24 H 7.294279 7.682226 7.056976 7.632774 8.656626 25 H 5.764077 6.142202 5.428133 6.078298 7.203279 26 O 6.479642 6.093235 4.818714 4.839798 6.958225 27 H 7.192167 6.912920 5.674049 5.750514 7.817224 28 H 5.075737 5.103133 4.124723 4.609639 6.125183 11 12 13 14 15 11 H 0.000000 12 H 2.484442 0.000000 13 H 4.285914 2.456490 0.000000 14 O 6.064731 5.759759 4.020201 0.000000 15 C 6.783981 5.391685 3.123107 3.234387 0.000000 16 C 6.895021 5.132407 3.040904 4.512550 1.398907 17 C 7.698622 5.981628 4.209678 5.546289 2.427488 18 C 8.342595 6.931220 5.173107 5.594267 2.804084 19 C 8.257745 7.130808 5.225173 4.626606 2.424813 20 C 7.515162 6.436571 4.342241 3.322671 1.403012 21 H 7.713668 6.908667 4.839044 2.743865 2.150037 22 H 8.968963 8.038017 6.208454 5.099094 3.407788 23 H 9.108078 7.721448 6.130300 6.602532 3.890810 24 H 8.037459 6.148552 4.635203 6.530255 3.409534 25 H 6.624020 4.594500 2.544869 4.922790 2.156733 26 O 7.553997 6.387630 4.028463 2.625537 2.440043 27 H 8.253422 6.870976 4.432712 3.529983 2.493718 28 H 6.084626 4.513992 2.098857 3.215726 2.149170 16 17 18 19 20 16 C 0.000000 17 C 1.396587 0.000000 18 C 2.417210 1.395129 0.000000 19 C 2.787656 2.416667 1.398019 0.000000 20 C 2.416810 2.793270 2.420301 1.393447 0.000000 21 H 3.396112 3.879222 3.409375 2.161317 1.086013 22 H 3.874437 3.402068 2.157744 1.086784 2.150715 23 H 3.402806 2.155727 1.086726 2.158597 3.404632 24 H 2.154602 1.086776 2.156949 3.403652 3.880027 25 H 1.088217 2.154444 3.401508 3.875808 3.404205 26 O 3.546796 4.706323 5.011198 4.297291 2.989872 27 H 3.375885 4.425158 4.753166 4.168788 3.039136 28 H 2.614598 4.008460 4.808543 4.572803 3.422847 21 22 23 24 25 21 H 0.000000 22 H 2.488941 0.000000 23 H 4.308362 2.486851 0.000000 24 H 4.965957 4.302778 2.486346 0.000000 25 H 4.294653 4.962584 4.299224 2.476991 0.000000 26 O 2.818335 4.995288 6.063491 5.609626 3.806627 27 H 3.059191 4.889224 5.759267 5.270592 3.639377 28 H 3.761081 5.531289 5.875625 4.684632 2.360938 26 27 28 26 O 0.000000 27 H 0.970056 0.000000 28 H 2.075547 2.396457 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638988 1.055167 -1.013635 2 6 0 0.553590 1.306670 -0.062075 3 6 0 1.691252 0.330468 -0.021796 4 6 0 1.776406 -0.810073 -0.835233 5 6 0 2.870439 -1.669478 -0.735172 6 6 0 3.893718 -1.398159 0.174064 7 6 0 3.819671 -0.263875 0.988071 8 6 0 2.727292 0.591249 0.891023 9 1 0 2.648166 1.476432 1.513297 10 1 0 4.614650 -0.049471 1.697144 11 1 0 4.746501 -2.067783 0.248580 12 1 0 2.923543 -2.550437 -1.368924 13 1 0 0.992036 -1.043117 -1.546724 14 8 0 0.539016 2.279631 0.670513 15 6 0 -1.645831 0.123792 -0.349321 16 6 0 -1.981829 -1.110587 -0.915321 17 6 0 -2.930883 -1.935230 -0.307278 18 6 0 -3.555208 -1.527289 0.871784 19 6 0 -3.229626 -0.291753 1.439151 20 6 0 -2.281024 0.530105 0.833845 21 1 0 -2.020732 1.491535 1.266657 22 1 0 -3.715009 0.030033 2.356733 23 1 0 -4.294670 -2.167001 1.346059 24 1 0 -3.185090 -2.890949 -0.757901 25 1 0 -1.506361 -1.427065 -1.841597 26 8 0 -1.199489 2.327798 -1.296395 27 1 0 -2.059080 2.167922 -1.716576 28 1 0 -0.274047 0.584419 -1.938334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8853567 0.3468658 0.2984080 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.0664508015 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000507 0.000034 -0.000168 Ang= -0.06 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) = -691.145493897 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0095 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 0.000013759 0.000028601 0.000014086 2 6 0.000007070 -0.000025118 -0.000007276 3 6 0.000062853 0.000004096 -0.000002377 4 6 -0.000049436 -0.000009185 -0.000005544 5 6 0.000008428 0.000003403 0.000015730 6 6 0.000005508 0.000003366 -0.000007435 7 6 0.000000251 -0.000002410 0.000004823 8 6 -0.000011434 -0.000006285 -0.000000714 9 1 0.000005259 -0.000000376 0.000004084 10 1 -0.000000065 0.000000710 -0.000001716 11 1 0.000003609 -0.000000288 -0.000005013 12 1 -0.000000881 0.000000211 -0.000005405 13 1 0.000007540 0.000012836 -0.000004985 14 8 -0.000010613 0.000007444 -0.000011807 15 6 0.000014982 -0.000013126 -0.000014438 16 6 -0.000000958 -0.000002026 0.000023069 17 6 -0.000001738 -0.000000471 0.000003822 18 6 0.000002845 0.000000689 -0.000001480 19 6 -0.000000721 0.000006584 0.000006005 20 6 -0.000010635 -0.000004456 0.000001754 21 1 0.000002196 0.000003448 0.000001519 22 1 -0.000000265 -0.000001328 -0.000000632 23 1 -0.000001475 0.000000042 -0.000000705 24 1 -0.000002112 0.000000347 -0.000001338 25 1 -0.000007040 -0.000001177 -0.000007908 26 8 -0.000031265 0.000003748 0.000049976 27 1 0.000019917 -0.000000142 -0.000031455 28 1 -0.000025579 -0.000009136 -0.000014638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062853 RMS 0.000014279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046855 RMS 0.000009560 Search for a local minimum. Step number 12 out of a maximum of 152 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 3 4 2 5 6 7 8 9 10 11 12 DE= -4.15D-07 DEPred=-2.34D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 9.68D-03 DXMaxT set to 3.09D-01 ITU= 0 0 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00162 0.00224 0.00580 0.00695 0.01444 Eigenvalues --- 0.01733 0.02012 0.02084 0.02106 0.02110 Eigenvalues --- 0.02125 0.02128 0.02136 0.02139 0.02143 Eigenvalues --- 0.02147 0.02148 0.02151 0.02157 0.02160 Eigenvalues --- 0.02172 0.02287 0.03717 0.06538 0.07356 Eigenvalues --- 0.08183 0.15437 0.15918 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16024 Eigenvalues --- 0.16041 0.16601 0.18638 0.19907 0.21733 Eigenvalues --- 0.22002 0.22011 0.22026 0.22513 0.23587 Eigenvalues --- 0.23902 0.25528 0.26490 0.28048 0.30201 Eigenvalues --- 0.32101 0.33851 0.34633 0.35027 0.35175 Eigenvalues --- 0.35180 0.35184 0.35190 0.35197 0.35232 Eigenvalues --- 0.35250 0.35466 0.37483 0.41843 0.41906 Eigenvalues --- 0.41996 0.42889 0.45392 0.45565 0.45771 Eigenvalues --- 0.46102 0.46135 0.46309 0.46589 0.47012 Eigenvalues --- 0.47880 0.52297 0.90184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.74006758D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40293 -0.27060 -0.16040 -0.00856 0.03663 Iteration 1 RMS(Cart)= 0.00347771 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92203 -0.00002 -0.00014 -0.00010 -0.00023 2.92180 R2 2.87990 0.00001 -0.00005 0.00001 -0.00004 2.87986 R3 2.68162 0.00000 0.00000 -0.00003 -0.00002 2.68159 R4 2.07857 -0.00002 -0.00007 -0.00003 -0.00010 2.07847 R5 2.83387 0.00002 0.00032 0.00003 0.00035 2.83423 R6 2.30171 0.00000 -0.00013 0.00002 -0.00010 2.30160 R7 2.65220 -0.00003 -0.00003 -0.00002 -0.00005 2.65215 R8 2.65547 0.00000 -0.00001 0.00001 0.00000 2.65547 R9 2.63581 0.00001 -0.00002 0.00002 0.00000 2.63581 R10 2.04908 0.00001 0.00003 0.00001 0.00004 2.04912 R11 2.63712 0.00000 0.00003 -0.00001 0.00002 2.63713 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.64203 0.00001 -0.00002 0.00001 -0.00001 2.64202 R14 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R15 2.62797 0.00000 0.00001 0.00000 0.00001 2.62798 R16 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R17 2.05019 0.00000 0.00002 -0.00001 0.00001 2.05020 R18 2.64355 -0.00001 0.00001 -0.00002 -0.00001 2.64354 R19 2.65131 0.00000 -0.00001 -0.00001 -0.00002 2.65129 R20 2.63917 0.00000 -0.00001 -0.00001 -0.00002 2.63915 R21 2.05643 0.00000 -0.00002 -0.00001 -0.00002 2.05641 R22 2.63641 0.00000 0.00001 0.00000 0.00001 2.63643 R23 2.05371 0.00000 0.00000 0.00000 0.00000 2.05371 R24 2.64187 0.00000 -0.00002 0.00000 -0.00002 2.64185 R25 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R26 2.63323 -0.00001 0.00001 0.00000 0.00000 2.63324 R27 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R28 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R29 1.83314 0.00003 0.00006 0.00001 0.00007 1.83321 A1 1.91845 -0.00005 -0.00005 -0.00025 -0.00031 1.91815 A2 1.85604 0.00001 0.00026 0.00002 0.00028 1.85631 A3 1.90823 0.00002 -0.00004 0.00017 0.00013 1.90836 A4 1.95411 0.00002 -0.00006 0.00004 -0.00002 1.95409 A5 1.90086 0.00001 0.00008 0.00004 0.00013 1.90099 A6 1.92554 -0.00001 -0.00020 -0.00002 -0.00021 1.92533 A7 2.08950 0.00001 -0.00019 0.00002 -0.00018 2.08932 A8 2.08384 -0.00002 0.00016 -0.00005 0.00011 2.08395 A9 2.10938 0.00002 0.00002 0.00003 0.00005 2.10943 A10 2.16454 0.00000 0.00022 0.00004 0.00026 2.16481 A11 2.04426 -0.00001 -0.00018 -0.00006 -0.00023 2.04402 A12 2.07439 0.00001 -0.00004 0.00001 -0.00003 2.07435 A13 2.10217 -0.00001 -0.00001 -0.00002 -0.00003 2.10215 A14 2.10722 0.00001 0.00014 0.00007 0.00021 2.10743 A15 2.07377 -0.00001 -0.00013 -0.00005 -0.00018 2.07358 A16 2.09682 0.00000 0.00005 0.00001 0.00006 2.09688 A17 2.08985 -0.00001 -0.00005 -0.00001 -0.00006 2.08979 A18 2.09652 0.00000 -0.00001 0.00000 0.00000 2.09651 A19 2.09237 0.00000 -0.00003 0.00000 -0.00003 2.09234 A20 2.09468 0.00000 0.00000 -0.00001 -0.00001 2.09467 A21 2.09613 0.00000 0.00003 0.00001 0.00005 2.09618 A22 2.09422 0.00000 -0.00004 -0.00001 -0.00004 2.09417 A23 2.09585 0.00001 0.00004 0.00002 0.00006 2.09591 A24 2.09312 0.00000 0.00000 -0.00001 -0.00002 2.09310 A25 2.10640 0.00000 0.00007 0.00000 0.00007 2.10647 A26 2.06035 0.00001 -0.00001 0.00001 0.00000 2.06035 A27 2.11644 0.00000 -0.00007 -0.00001 -0.00008 2.11636 A28 2.11950 0.00002 -0.00001 0.00006 0.00005 2.11955 A29 2.08257 -0.00002 0.00000 -0.00007 -0.00007 2.08250 A30 2.08060 0.00000 0.00001 0.00002 0.00003 2.08063 A31 2.10376 0.00000 0.00000 -0.00002 -0.00002 2.10374 A32 2.08986 0.00000 -0.00003 0.00001 -0.00001 2.08985 A33 2.08953 0.00000 0.00003 0.00001 0.00003 2.08956 A34 2.09370 0.00000 -0.00001 0.00001 0.00000 2.09370 A35 2.09173 0.00000 0.00003 0.00000 0.00002 2.09175 A36 2.09774 0.00000 -0.00002 -0.00001 -0.00002 2.09772 A37 2.09115 0.00000 0.00002 0.00000 0.00002 2.09116 A38 2.09580 0.00000 -0.00001 0.00000 -0.00001 2.09579 A39 2.09624 0.00000 -0.00001 0.00000 -0.00001 2.09623 A40 2.09844 0.00000 -0.00001 -0.00001 -0.00002 2.09843 A41 2.09476 0.00000 0.00000 0.00001 0.00001 2.09477 A42 2.08998 0.00000 0.00001 0.00000 0.00001 2.08999 A43 2.09870 0.00000 0.00000 0.00000 -0.00001 2.09869 A44 2.07596 0.00000 0.00001 0.00000 0.00001 2.07597 A45 2.10852 0.00001 -0.00001 0.00001 0.00000 2.10852 A46 1.86347 -0.00004 -0.00009 -0.00014 -0.00023 1.86324 D1 1.47606 0.00000 -0.00061 -0.00020 -0.00081 1.47525 D2 -1.63295 0.00000 -0.00042 0.00017 -0.00025 -1.63320 D3 -2.68854 0.00000 -0.00055 -0.00028 -0.00083 -2.68937 D4 0.48564 0.00000 -0.00036 0.00009 -0.00028 0.48536 D5 -0.60967 0.00000 -0.00065 -0.00020 -0.00086 -0.61053 D6 2.56451 0.00000 -0.00047 0.00017 -0.00030 2.56421 D7 -2.09292 0.00000 -0.00002 0.00136 0.00134 -2.09158 D8 1.08362 0.00000 0.00008 0.00104 0.00112 1.08474 D9 2.13149 0.00001 -0.00027 0.00148 0.00121 2.13269 D10 -0.97516 0.00000 -0.00017 0.00116 0.00099 -0.97417 D11 -0.00270 0.00001 -0.00004 0.00144 0.00140 -0.00130 D12 -3.10935 0.00000 0.00006 0.00112 0.00118 -3.10817 D13 -2.91650 0.00001 0.00031 0.00064 0.00095 -2.91555 D14 -0.82087 -0.00003 0.00038 0.00036 0.00074 -0.82013 D15 1.29917 -0.00001 0.00031 0.00043 0.00074 1.29992 D16 0.03407 0.00001 0.00194 0.00277 0.00472 0.03879 D17 -3.10934 0.00001 0.00192 0.00264 0.00456 -3.10478 D18 -3.14060 0.00001 0.00176 0.00240 0.00415 -3.13644 D19 -0.00082 0.00001 0.00173 0.00226 0.00400 0.00317 D20 -3.14123 0.00000 0.00002 -0.00008 -0.00007 -3.14130 D21 -0.00695 0.00000 0.00022 0.00021 0.00043 -0.00652 D22 0.00221 0.00000 0.00004 0.00005 0.00009 0.00230 D23 3.13649 0.00001 0.00024 0.00035 0.00059 3.13708 D24 -3.13910 0.00000 -0.00009 -0.00001 -0.00011 -3.13920 D25 0.00167 0.00000 -0.00010 0.00001 -0.00008 0.00159 D26 0.00078 0.00000 -0.00011 -0.00014 -0.00025 0.00052 D27 3.14155 0.00000 -0.00012 -0.00011 -0.00023 3.14131 D28 -0.00388 0.00000 0.00007 0.00006 0.00013 -0.00374 D29 3.13914 0.00000 0.00009 0.00008 0.00017 3.13931 D30 -3.13830 0.00000 -0.00013 -0.00022 -0.00036 -3.13865 D31 0.00472 0.00000 -0.00011 -0.00021 -0.00032 0.00440 D32 0.00253 0.00000 -0.00010 -0.00010 -0.00019 0.00234 D33 -3.13886 0.00000 -0.00006 -0.00007 -0.00013 -3.13899 D34 -3.14049 0.00000 -0.00012 -0.00011 -0.00023 -3.14072 D35 0.00131 0.00000 -0.00008 -0.00008 -0.00017 0.00114 D36 0.00044 0.00000 0.00002 0.00001 0.00003 0.00048 D37 -3.14154 0.00000 0.00000 0.00005 0.00005 -3.14150 D38 -3.14135 0.00000 -0.00001 -0.00002 -0.00003 -3.14139 D39 -0.00016 0.00000 -0.00004 0.00002 -0.00002 -0.00017 D40 -0.00210 0.00000 0.00008 0.00011 0.00019 -0.00191 D41 3.14034 0.00000 0.00009 0.00008 0.00017 3.14051 D42 3.13989 0.00000 0.00011 0.00007 0.00018 3.14007 D43 -0.00086 0.00000 0.00011 0.00004 0.00016 -0.00070 D44 -3.11457 0.00000 0.00017 -0.00022 -0.00005 -3.11462 D45 0.01757 -0.00001 0.00024 -0.00023 0.00000 0.01758 D46 -0.00789 0.00000 0.00007 0.00010 0.00016 -0.00772 D47 3.12426 0.00000 0.00013 0.00009 0.00022 3.12448 D48 3.11334 0.00001 -0.00015 0.00019 0.00004 3.11338 D49 -0.02855 0.00000 -0.00011 0.00018 0.00007 -0.02848 D50 0.00591 0.00000 -0.00005 -0.00012 -0.00017 0.00573 D51 -3.13599 0.00000 -0.00001 -0.00013 -0.00014 -3.13613 D52 0.00388 0.00000 -0.00002 -0.00001 -0.00004 0.00385 D53 3.13916 0.00000 -0.00006 -0.00003 -0.00008 3.13908 D54 -3.12826 0.00000 -0.00009 0.00000 -0.00010 -3.12836 D55 0.00702 0.00000 -0.00012 -0.00002 -0.00014 0.00688 D56 0.00217 0.00000 -0.00004 -0.00005 -0.00008 0.00208 D57 3.14057 0.00000 -0.00008 -0.00002 -0.00009 3.14048 D58 -3.13309 0.00000 0.00000 -0.00003 -0.00004 -3.13313 D59 0.00532 0.00000 -0.00005 0.00000 -0.00005 0.00527 D60 -0.00413 0.00000 0.00005 0.00002 0.00007 -0.00405 D61 3.13997 0.00000 0.00008 0.00003 0.00011 3.14007 D62 3.14065 0.00000 0.00009 -0.00001 0.00008 3.14073 D63 0.00156 0.00000 0.00012 0.00000 0.00012 0.00168 D64 0.00006 0.00000 -0.00001 0.00006 0.00005 0.00012 D65 -3.14123 0.00000 -0.00005 0.00007 0.00002 -3.14120 D66 3.13916 0.00000 -0.00004 0.00006 0.00002 3.13918 D67 -0.00213 0.00000 -0.00008 0.00007 -0.00001 -0.00214 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.017414 0.001800 NO RMS Displacement 0.003478 0.001200 NO Predicted change in Energy=-1.530979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095437 -0.062181 0.028871 2 6 0 0.058532 -0.146909 1.572258 3 6 0 1.328301 0.006097 2.355650 4 6 0 2.579908 0.271736 1.778930 5 6 0 3.714476 0.399472 2.580139 6 6 0 3.612313 0.268093 3.965690 7 6 0 2.370038 0.005091 4.550713 8 6 0 1.239254 -0.125637 3.751841 9 1 0 0.265407 -0.330660 4.183851 10 1 0 2.286657 -0.097751 5.629238 11 1 0 4.497280 0.370424 4.588221 12 1 0 4.678109 0.603062 2.121322 13 1 0 2.684568 0.375105 0.704606 14 8 0 -0.998620 -0.372115 2.133619 15 6 0 0.457185 -1.421797 -0.556816 16 6 0 1.598178 -1.595605 -1.347288 17 6 0 1.894486 -2.843008 -1.901016 18 6 0 1.046524 -3.926684 -1.670772 19 6 0 -0.099278 -3.758584 -0.887634 20 6 0 -0.393802 -2.514597 -0.333151 21 1 0 -1.281107 -2.373548 0.276951 22 1 0 -0.762905 -4.600115 -0.707289 23 1 0 1.274670 -4.897950 -2.101549 24 1 0 2.782637 -2.964915 -2.515349 25 1 0 2.255616 -0.750029 -1.539547 26 8 0 -1.194863 0.365018 -0.378924 27 1 0 -1.246800 0.222495 -1.337083 28 1 0 0.855197 0.671696 -0.277598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546151 0.000000 3 C 2.634106 1.499809 0.000000 4 C 3.057253 2.564237 1.403457 0.000000 5 C 4.451914 3.831486 2.428780 1.394811 0.000000 6 C 5.289237 4.304660 2.806703 2.418221 1.395510 7 C 5.062153 3.773243 2.429716 2.792477 2.417894 8 C 3.895234 2.478939 1.405216 2.418188 2.788431 9 H 4.167112 2.626210 2.141370 3.391672 3.873121 10 H 6.013885 4.628827 3.412566 3.879096 3.403366 11 H 6.352246 5.391303 3.893525 3.402671 2.155462 12 H 5.081513 4.712156 3.410644 2.151618 1.086531 13 H 2.711353 2.814494 2.168311 1.084348 2.139843 14 O 2.392276 1.217956 2.367890 3.653246 4.796666 15 C 1.523958 2.513408 3.358599 3.581859 4.875188 16 C 2.550183 3.604577 4.043518 3.771472 4.887100 17 C 3.833281 4.764799 5.153366 4.869645 5.822955 18 C 4.327556 5.077408 5.635446 5.646100 6.625998 19 C 3.813305 4.372661 5.170077 5.525584 6.622658 20 C 2.526809 3.072643 4.068070 4.589933 5.818678 21 H 2.701636 2.903511 4.097891 4.915374 6.160371 22 H 4.676701 5.069727 5.913707 6.410196 7.473286 23 H 5.414236 6.127662 6.627155 6.594499 7.478874 24 H 4.703187 5.663076 5.888008 5.381249 6.176684 25 H 2.756709 3.856716 4.074826 3.487329 4.519009 26 O 1.419039 2.374906 3.738058 4.349015 5.732265 27 H 1.936098 3.210081 4.507134 4.935145 6.323782 28 H 1.099879 2.174110 2.756963 2.713651 4.051697 6 7 8 9 10 6 C 0.000000 7 C 1.398094 0.000000 8 C 2.414987 1.390669 0.000000 9 H 3.407033 2.162589 1.084917 0.000000 10 H 2.158378 1.086621 2.149988 2.495765 0.000000 11 H 1.086823 2.158711 3.400050 4.308571 2.487923 12 H 2.156344 3.403924 3.874960 4.959617 4.302982 13 H 3.392171 3.876645 3.409591 4.295996 4.963257 14 O 5.002704 4.163230 2.772629 2.408927 4.804962 15 C 5.767462 5.637541 4.566858 4.868396 6.585387 16 C 5.979786 6.159904 5.318905 5.828367 7.168646 17 C 6.859163 7.068425 6.306205 6.781696 8.024647 18 C 7.479915 7.477796 6.624941 6.915067 8.335994 19 C 7.317430 7.059631 6.042739 6.132179 7.846273 20 C 6.501719 6.151404 5.006112 5.060380 6.969654 21 H 6.673126 6.103591 4.845636 4.672148 6.823134 22 H 8.042307 7.659624 6.626721 6.573350 8.350011 23 H 8.304455 8.336201 7.552377 7.834859 9.155932 24 H 7.290032 7.675963 7.051326 7.625944 8.648752 25 H 5.760628 6.137962 5.424172 6.074050 7.198466 26 O 6.480278 6.094210 4.819636 4.840999 6.959393 27 H 7.192528 6.913388 5.674400 5.750953 7.817769 28 H 5.076423 5.104086 4.125484 4.610542 6.126323 11 12 13 14 15 11 H 0.000000 12 H 2.484433 0.000000 13 H 4.285838 2.456268 0.000000 14 O 6.064763 5.759893 4.020732 0.000000 15 C 6.782760 5.393392 3.127504 3.234137 0.000000 16 C 6.892048 5.133359 3.045359 4.511874 1.398900 17 C 7.694861 5.983574 4.215418 5.545598 2.427457 18 C 8.339535 6.934478 5.179865 5.593834 2.804047 19 C 8.256030 7.134507 5.231865 4.626550 2.424802 20 C 7.514381 6.439605 4.347836 3.322799 1.403003 21 H 7.714025 6.911886 4.844023 2.744586 2.150036 22 H 8.967621 8.042308 6.215411 5.099246 3.407780 23 H 9.104614 7.725100 6.137380 6.602097 3.890774 24 H 8.032757 6.149959 4.640416 6.529428 3.409515 25 H 6.620424 4.593615 2.546793 4.921892 2.156707 26 O 7.554671 6.387464 4.027918 2.625786 2.440003 27 H 8.253822 6.870950 4.432544 3.530005 2.493206 28 H 6.085370 4.513777 2.097448 3.215610 2.149207 16 17 18 19 20 16 C 0.000000 17 C 1.396577 0.000000 18 C 2.417208 1.395136 0.000000 19 C 2.787672 2.416675 1.398008 0.000000 20 C 2.416817 2.793263 2.420281 1.393448 0.000000 21 H 3.396120 3.879217 3.409359 2.161320 1.086016 22 H 3.874453 3.402078 2.157740 1.086784 2.150721 23 H 3.402800 2.155730 1.086728 2.158583 3.404615 24 H 2.154604 1.086774 2.156941 3.403645 3.880018 25 H 1.088203 2.154445 3.401508 3.875812 3.404189 26 O 3.547232 4.706620 5.011127 4.296881 2.989311 27 H 3.376313 4.425269 4.752512 4.167469 3.037624 28 H 2.614749 4.008585 4.808601 4.572805 3.422798 21 22 23 24 25 21 H 0.000000 22 H 2.488949 0.000000 23 H 4.308349 2.486841 0.000000 24 H 4.965951 4.302769 2.486326 0.000000 25 H 4.294635 4.962588 4.299227 2.477026 0.000000 26 O 2.817330 4.994693 6.063404 5.610105 3.807385 27 H 3.057077 4.887572 5.758574 5.271077 3.640565 28 H 3.760961 5.531264 5.875689 4.684815 2.361142 26 27 28 26 O 0.000000 27 H 0.970093 0.000000 28 H 2.075347 2.396390 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639609 1.056135 -1.013541 2 6 0 0.552836 1.307623 -0.062012 3 6 0 1.690670 0.331320 -0.022099 4 6 0 1.778748 -0.806137 -0.839488 5 6 0 2.872812 -1.665481 -0.739246 6 6 0 3.893154 -1.397292 0.174222 7 6 0 3.816224 -0.266036 0.992152 8 6 0 2.723889 0.589112 0.894761 9 1 0 2.642661 1.472061 1.519941 10 1 0 4.608878 -0.053966 1.704521 11 1 0 4.745880 -2.066967 0.248906 12 1 0 2.928236 -2.543964 -1.376227 13 1 0 0.996971 -1.036770 -1.554642 14 8 0 0.537970 2.280044 0.671195 15 6 0 -1.645472 0.123554 -0.349477 16 6 0 -1.979584 -1.111410 -0.915298 17 6 0 -2.927748 -1.937161 -0.307394 18 6 0 -3.553024 -1.529769 0.871362 19 6 0 -3.229221 -0.293727 1.438617 20 6 0 -2.281490 0.529242 0.833449 21 1 0 -2.022552 1.491075 1.266181 22 1 0 -3.715279 0.027581 2.356009 23 1 0 -4.291866 -2.170317 1.345481 24 1 0 -3.180577 -2.893307 -0.757884 25 1 0 -1.503297 -1.427480 -1.841277 26 8 0 -1.201267 2.328445 -1.295392 27 1 0 -2.061150 2.167866 -1.714789 28 1 0 -0.274632 0.586443 -1.938697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8847660 0.3470037 0.2985668 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.0974859439 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000447 0.000109 -0.000248 Ang= -0.06 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) = -691.145494144 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0095 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 -0.000011096 0.000034613 -0.000005695 2 6 0.000139938 0.000011941 0.000003688 3 6 -0.000038125 -0.000014091 -0.000003084 4 6 -0.000028999 -0.000002615 -0.000023104 5 6 0.000017536 0.000005564 0.000024341 6 6 0.000009052 0.000004962 -0.000020316 7 6 -0.000005995 -0.000003265 -0.000006169 8 6 -0.000009244 -0.000006183 0.000016016 9 1 0.000006345 -0.000000905 -0.000003122 10 1 0.000003338 0.000001902 -0.000001009 11 1 0.000003408 0.000000033 -0.000002935 12 1 0.000001087 0.000000216 -0.000002828 13 1 -0.000005839 0.000008034 0.000001732 14 8 -0.000060796 -0.000010008 0.000024755 15 6 0.000031526 -0.000017398 -0.000017125 16 6 -0.000002956 -0.000001261 0.000026900 17 6 -0.000006663 -0.000006980 0.000000582 18 6 0.000009408 -0.000002246 -0.000008149 19 6 -0.000002307 0.000008718 0.000010346 20 6 -0.000018368 -0.000009457 -0.000000397 21 1 0.000003978 0.000004976 0.000000366 22 1 -0.000001162 -0.000000579 -0.000001977 23 1 0.000000484 0.000000021 0.000001608 24 1 -0.000000045 0.000001852 -0.000000320 25 1 -0.000004249 0.000000181 -0.000011847 26 8 -0.000037404 -0.000014004 0.000017263 27 1 0.000001739 0.000016900 0.000001686 28 1 0.000005411 -0.000010921 -0.000021209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139938 RMS 0.000020943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065502 RMS 0.000012026 Search for a local minimum. Step number 13 out of a maximum of 152 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 3 4 2 5 6 7 8 9 10 11 12 13 DE= -2.47D-07 DEPred=-1.53D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 9.57D-03 DXMaxT set to 3.09D-01 ITU= 0 0 0 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00087 0.00225 0.00452 0.00678 0.01406 Eigenvalues --- 0.01733 0.02012 0.02083 0.02106 0.02111 Eigenvalues --- 0.02124 0.02128 0.02136 0.02138 0.02144 Eigenvalues --- 0.02147 0.02148 0.02153 0.02157 0.02161 Eigenvalues --- 0.02173 0.02225 0.03710 0.06589 0.07390 Eigenvalues --- 0.08161 0.15574 0.15988 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16035 Eigenvalues --- 0.16092 0.16466 0.18431 0.19121 0.21988 Eigenvalues --- 0.22004 0.22014 0.22141 0.23465 0.23665 Eigenvalues --- 0.24453 0.25282 0.26441 0.28457 0.30167 Eigenvalues --- 0.33776 0.33974 0.35024 0.35161 0.35180 Eigenvalues --- 0.35184 0.35190 0.35197 0.35231 0.35245 Eigenvalues --- 0.35453 0.37611 0.38666 0.41855 0.41906 Eigenvalues --- 0.41992 0.43104 0.45525 0.45605 0.45822 Eigenvalues --- 0.45979 0.46181 0.46317 0.46561 0.47091 Eigenvalues --- 0.48884 0.56827 0.97962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.21609564D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.14693 -0.84893 -0.51378 0.18554 0.03023 Iteration 1 RMS(Cart)= 0.00806215 RMS(Int)= 0.00001868 Iteration 2 RMS(Cart)= 0.00003110 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92180 0.00002 -0.00027 -0.00005 -0.00032 2.92148 R2 2.87986 0.00003 -0.00001 0.00001 0.00000 2.87987 R3 2.68159 0.00003 0.00001 -0.00001 0.00001 2.68160 R4 2.07847 0.00000 -0.00016 -0.00005 -0.00021 2.07826 R5 2.83423 -0.00006 0.00049 0.00001 0.00050 2.83473 R6 2.30160 0.00007 -0.00014 0.00000 -0.00014 2.30147 R7 2.65215 -0.00001 -0.00010 0.00000 -0.00010 2.65205 R8 2.65547 0.00000 0.00001 0.00001 0.00002 2.65549 R9 2.63581 0.00002 0.00002 0.00001 0.00002 2.63583 R10 2.04912 0.00000 0.00006 0.00001 0.00007 2.04919 R11 2.63713 -0.00001 0.00002 -0.00001 0.00001 2.63714 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.64202 0.00001 -0.00001 0.00000 -0.00001 2.64201 R14 2.05380 0.00000 -0.00001 0.00000 -0.00001 2.05379 R15 2.62798 0.00000 0.00002 -0.00002 0.00000 2.62799 R16 2.05342 0.00000 0.00000 0.00000 0.00000 2.05341 R17 2.05020 -0.00001 0.00001 0.00001 0.00002 2.05021 R18 2.64354 -0.00001 -0.00003 -0.00002 -0.00004 2.64349 R19 2.65129 0.00000 -0.00001 -0.00001 -0.00002 2.65127 R20 2.63915 0.00001 -0.00002 0.00000 -0.00002 2.63912 R21 2.05641 0.00000 -0.00003 -0.00002 -0.00005 2.05636 R22 2.63643 0.00000 0.00002 0.00000 0.00002 2.63644 R23 2.05371 0.00000 0.00000 0.00000 0.00000 2.05370 R24 2.64185 0.00001 -0.00003 0.00000 -0.00003 2.64182 R25 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R26 2.63324 -0.00001 0.00000 0.00000 0.00000 2.63324 R27 2.05372 0.00000 0.00000 0.00000 0.00000 2.05373 R28 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R29 1.83321 0.00000 0.00014 0.00001 0.00015 1.83336 A1 1.91815 -0.00003 -0.00043 -0.00033 -0.00076 1.91739 A2 1.85631 -0.00001 0.00046 0.00008 0.00054 1.85685 A3 1.90836 0.00002 0.00016 0.00022 0.00038 1.90874 A4 1.95409 0.00003 -0.00001 0.00008 0.00007 1.95416 A5 1.90099 0.00000 0.00018 -0.00002 0.00016 1.90115 A6 1.92533 0.00000 -0.00035 -0.00003 -0.00038 1.92495 A7 2.08932 0.00003 -0.00021 0.00009 -0.00012 2.08919 A8 2.08395 -0.00003 0.00009 -0.00003 0.00006 2.08402 A9 2.10943 -0.00001 0.00010 -0.00007 0.00002 2.10945 A10 2.16481 -0.00002 0.00031 0.00014 0.00045 2.16526 A11 2.04402 0.00001 -0.00029 -0.00012 -0.00041 2.04361 A12 2.07435 0.00001 -0.00002 -0.00002 -0.00004 2.07431 A13 2.10215 0.00000 -0.00005 0.00000 -0.00005 2.10210 A14 2.10743 0.00000 0.00030 0.00009 0.00039 2.10782 A15 2.07358 0.00001 -0.00024 -0.00009 -0.00033 2.07326 A16 2.09688 0.00000 0.00009 0.00001 0.00011 2.09699 A17 2.08979 0.00000 -0.00009 -0.00001 -0.00010 2.08969 A18 2.09651 0.00000 0.00000 0.00000 0.00000 2.09651 A19 2.09234 0.00000 -0.00005 -0.00001 -0.00006 2.09228 A20 2.09467 0.00000 -0.00003 0.00001 -0.00002 2.09465 A21 2.09618 0.00000 0.00007 0.00000 0.00008 2.09626 A22 2.09417 0.00000 -0.00007 -0.00001 -0.00007 2.09410 A23 2.09591 0.00000 0.00009 0.00001 0.00010 2.09601 A24 2.09310 0.00000 -0.00002 -0.00001 -0.00003 2.09307 A25 2.10647 -0.00001 0.00009 0.00003 0.00011 2.10659 A26 2.06035 0.00000 0.00003 -0.00003 0.00000 2.06035 A27 2.11636 0.00001 -0.00011 0.00000 -0.00011 2.11625 A28 2.11955 0.00002 0.00007 0.00008 0.00016 2.11971 A29 2.08250 -0.00003 -0.00010 -0.00010 -0.00019 2.08230 A30 2.08063 0.00000 0.00003 0.00002 0.00005 2.08068 A31 2.10374 0.00000 -0.00002 -0.00002 -0.00004 2.10370 A32 2.08985 0.00001 -0.00002 0.00003 0.00001 2.08985 A33 2.08956 0.00000 0.00004 -0.00001 0.00004 2.08960 A34 2.09370 0.00000 0.00000 0.00001 0.00001 2.09371 A35 2.09175 0.00000 0.00003 0.00000 0.00003 2.09178 A36 2.09772 0.00000 -0.00003 -0.00001 -0.00004 2.09768 A37 2.09116 0.00000 0.00002 0.00000 0.00002 2.09118 A38 2.09579 0.00000 -0.00001 0.00000 -0.00001 2.09578 A39 2.09623 0.00000 -0.00001 0.00001 -0.00001 2.09622 A40 2.09843 0.00000 -0.00002 0.00000 -0.00002 2.09840 A41 2.09477 0.00000 0.00000 0.00001 0.00001 2.09478 A42 2.08999 0.00000 0.00002 0.00000 0.00002 2.09000 A43 2.09869 0.00000 -0.00001 -0.00001 -0.00001 2.09868 A44 2.07597 -0.00001 0.00000 -0.00002 -0.00002 2.07595 A45 2.10852 0.00001 0.00000 0.00003 0.00003 2.10855 A46 1.86324 0.00000 -0.00037 0.00003 -0.00034 1.86290 D1 1.47525 0.00000 -0.00077 -0.00006 -0.00082 1.47443 D2 -1.63320 0.00000 -0.00008 0.00049 0.00041 -1.63279 D3 -2.68937 0.00000 -0.00075 -0.00009 -0.00084 -2.69022 D4 0.48536 0.00000 -0.00006 0.00045 0.00039 0.48575 D5 -0.61053 0.00001 -0.00083 0.00004 -0.00079 -0.61132 D6 2.56421 0.00001 -0.00014 0.00058 0.00044 2.56465 D7 -2.09158 0.00000 0.00211 0.00228 0.00439 -2.08718 D8 1.08474 0.00000 0.00177 0.00199 0.00376 1.08851 D9 2.13269 0.00002 0.00183 0.00234 0.00417 2.13687 D10 -0.97417 0.00002 0.00149 0.00205 0.00354 -0.97063 D11 -0.00130 0.00001 0.00216 0.00234 0.00450 0.00320 D12 -3.10817 0.00000 0.00183 0.00204 0.00387 -3.10430 D13 -2.91555 0.00001 0.00068 0.00027 0.00095 -2.91461 D14 -0.82013 -0.00003 0.00044 -0.00004 0.00040 -0.81973 D15 1.29992 -0.00001 0.00041 -0.00002 0.00038 1.30030 D16 0.03879 0.00001 0.00570 0.00436 0.01006 0.04885 D17 -3.10478 0.00001 0.00547 0.00418 0.00965 -3.09513 D18 -3.13644 0.00001 0.00501 0.00381 0.00881 -3.12763 D19 0.00317 0.00001 0.00477 0.00363 0.00840 0.01158 D20 -3.14130 0.00000 -0.00009 -0.00011 -0.00020 -3.14150 D21 -0.00652 0.00000 0.00056 0.00035 0.00090 -0.00562 D22 0.00230 0.00000 0.00015 0.00007 0.00022 0.00252 D23 3.13708 0.00000 0.00080 0.00052 0.00132 3.13840 D24 -3.13920 0.00000 -0.00011 -0.00005 -0.00016 -3.13936 D25 0.00159 0.00000 -0.00007 -0.00003 -0.00010 0.00149 D26 0.00052 0.00000 -0.00034 -0.00021 -0.00055 -0.00003 D27 3.14131 0.00000 -0.00030 -0.00019 -0.00049 3.14082 D28 -0.00374 0.00000 0.00015 0.00011 0.00026 -0.00348 D29 3.13931 0.00000 0.00018 0.00016 0.00034 3.13965 D30 -3.13865 0.00000 -0.00049 -0.00033 -0.00082 -3.13947 D31 0.00440 0.00000 -0.00046 -0.00029 -0.00075 0.00365 D32 0.00234 0.00000 -0.00026 -0.00015 -0.00042 0.00192 D33 -3.13899 0.00000 -0.00017 -0.00010 -0.00027 -3.13925 D34 -3.14072 0.00000 -0.00029 -0.00020 -0.00049 -3.14122 D35 0.00114 0.00000 -0.00020 -0.00014 -0.00034 0.00080 D36 0.00048 0.00000 0.00008 0.00001 0.00009 0.00057 D37 -3.14150 0.00000 0.00010 0.00004 0.00014 -3.14136 D38 -3.14139 0.00000 -0.00002 -0.00004 -0.00006 -3.14145 D39 -0.00017 0.00000 0.00000 -0.00002 -0.00002 -0.00019 D40 -0.00191 0.00000 0.00023 0.00017 0.00040 -0.00151 D41 3.14051 0.00000 0.00019 0.00015 0.00034 3.14085 D42 3.14007 0.00000 0.00020 0.00015 0.00035 3.14042 D43 -0.00070 0.00000 0.00016 0.00013 0.00029 -0.00041 D44 -3.11462 -0.00001 -0.00015 -0.00024 -0.00039 -3.11502 D45 0.01758 -0.00001 -0.00012 -0.00020 -0.00033 0.01725 D46 -0.00772 0.00000 0.00018 0.00005 0.00023 -0.00749 D47 3.12448 0.00000 0.00021 0.00009 0.00030 3.12478 D48 3.11338 0.00001 0.00014 0.00022 0.00035 3.11373 D49 -0.02848 0.00001 0.00018 0.00017 0.00035 -0.02813 D50 0.00573 0.00000 -0.00019 -0.00007 -0.00027 0.00547 D51 -3.13613 0.00000 -0.00015 -0.00012 -0.00027 -3.13640 D52 0.00385 0.00000 -0.00004 -0.00001 -0.00005 0.00380 D53 3.13908 0.00000 -0.00008 -0.00002 -0.00011 3.13897 D54 -3.12836 0.00000 -0.00007 -0.00004 -0.00011 -3.12847 D55 0.00688 0.00000 -0.00012 -0.00006 -0.00018 0.00670 D56 0.00208 0.00000 -0.00009 -0.00002 -0.00010 0.00198 D57 3.14048 0.00000 -0.00011 -0.00004 -0.00015 3.14033 D58 -3.13313 0.00000 -0.00004 0.00000 -0.00004 -3.13317 D59 0.00527 0.00000 -0.00007 -0.00003 -0.00009 0.00518 D60 -0.00405 0.00000 0.00007 -0.00001 0.00007 -0.00399 D61 3.14007 0.00000 0.00012 0.00002 0.00013 3.14021 D62 3.14073 0.00000 0.00010 0.00002 0.00012 3.14085 D63 0.00168 0.00000 0.00014 0.00004 0.00018 0.00186 D64 0.00012 0.00000 0.00007 0.00005 0.00012 0.00024 D65 -3.14120 0.00000 0.00003 0.00010 0.00012 -3.14108 D66 3.13918 0.00000 0.00002 0.00003 0.00005 3.13923 D67 -0.00214 0.00000 -0.00001 0.00007 0.00006 -0.00208 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.039560 0.001800 NO RMS Displacement 0.008063 0.001200 NO Predicted change in Energy=-2.757613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095379 -0.060914 0.027043 2 6 0 0.058594 -0.144226 1.570337 3 6 0 1.328975 0.007998 2.353398 4 6 0 2.578962 0.283090 1.777725 5 6 0 3.713624 0.409448 2.579041 6 6 0 3.613265 0.266942 3.963629 7 6 0 2.372530 -0.005362 4.547652 8 6 0 1.241623 -0.134320 3.748664 9 1 0 0.268907 -0.346124 4.179973 10 1 0 2.290369 -0.116782 5.625416 11 1 0 4.498402 0.367994 4.586124 12 1 0 4.675957 0.620747 2.120985 13 1 0 2.682548 0.396039 0.704226 14 8 0 -0.998412 -0.368933 2.132018 15 6 0 0.456627 -1.421636 -0.556385 16 6 0 1.600347 -1.598512 -1.342181 17 6 0 1.896282 -2.847070 -1.893465 18 6 0 1.045258 -3.928816 -1.665401 19 6 0 -0.103160 -3.757667 -0.886795 20 6 0 -0.397303 -2.512526 -0.334703 21 1 0 -1.286560 -2.369078 0.271986 22 1 0 -0.769100 -4.597716 -0.708066 23 1 0 1.273055 -4.900946 -2.094417 24 1 0 2.786520 -2.971417 -2.504275 25 1 0 2.260244 -0.754482 -1.532647 26 8 0 -1.194588 0.366352 -0.381748 27 1 0 -1.246190 0.221892 -1.339717 28 1 0 0.855243 0.672227 -0.280533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545979 0.000000 3 C 2.634091 1.500075 0.000000 4 C 3.058008 2.564735 1.403403 0.000000 5 C 4.452598 3.831877 2.428709 1.394823 0.000000 6 C 5.289586 4.304950 2.806756 2.418309 1.395515 7 C 5.062056 3.773326 2.429802 2.792546 2.417856 8 C 3.894834 2.478864 1.405224 2.418121 2.788277 9 H 4.166327 2.625869 2.141384 3.391616 3.872976 10 H 6.013558 4.628740 3.412616 3.879163 3.403376 11 H 6.352621 5.391589 3.893575 3.402728 2.155453 12 H 5.082415 4.712583 3.410537 2.151564 1.086530 13 H 2.713085 2.815523 2.168525 1.084383 2.139679 14 O 2.392106 1.217883 2.368083 3.653527 4.796768 15 C 1.523959 2.512599 3.357332 3.585870 4.877683 16 C 2.550276 3.602043 4.038789 3.772522 4.886085 17 C 3.833310 4.762394 5.148698 4.872535 5.823312 18 C 4.327505 5.076084 5.632916 5.652214 6.629932 19 C 3.813201 4.372713 5.170116 5.533639 6.629081 20 C 2.526658 3.073413 4.069271 4.597388 5.824737 21 H 2.701365 2.906049 4.101681 4.923770 6.168026 22 H 4.676567 5.070480 5.914987 6.419575 7.481415 23 H 5.414187 6.126314 6.624493 6.600993 7.483173 24 H 4.703280 5.660129 5.882035 5.382418 6.174939 25 H 2.756866 3.853335 4.068167 3.483777 4.513649 26 O 1.419042 2.375245 3.738691 4.348555 5.732248 27 H 1.935929 3.210128 4.507363 4.934975 6.323891 28 H 1.099769 2.174159 2.757392 2.712759 4.051735 6 7 8 9 10 6 C 0.000000 7 C 1.398090 0.000000 8 C 2.414935 1.390670 0.000000 9 H 3.406962 2.162531 1.084926 0.000000 10 H 2.158433 1.086618 2.149970 2.495639 0.000000 11 H 1.086820 2.158750 3.400039 4.308544 2.488081 12 H 2.156346 3.403894 3.874805 4.959472 4.303024 13 H 3.392139 3.876745 3.409714 4.296194 4.963355 14 O 5.002670 4.163019 2.772426 2.408472 4.804528 15 C 5.765950 5.632735 4.561452 4.860560 6.578747 16 C 5.973556 6.150165 5.309355 5.816819 7.156749 17 C 6.852055 7.056211 6.294539 6.766811 8.008954 18 C 7.475629 7.467073 6.614293 6.899768 8.320932 19 C 7.316824 7.052805 6.035277 6.119575 7.835427 20 C 6.502750 6.147784 5.001583 5.051676 6.963203 21 H 6.677209 6.103885 4.844909 4.667352 6.821031 22 H 8.043305 7.653896 6.620223 6.560977 8.339790 23 H 8.299613 8.324222 7.540777 7.818100 9.138871 24 H 7.280402 7.661498 7.038116 7.609843 8.630584 25 H 5.751784 6.127302 5.414281 6.063514 7.186475 26 O 6.481330 6.096022 4.821421 4.843421 6.961634 27 H 7.193178 6.914326 5.675185 5.751968 7.818889 28 H 5.077780 5.106139 4.127256 4.612693 6.128813 11 12 13 14 15 11 H 0.000000 12 H 2.484415 0.000000 13 H 4.285701 2.455886 0.000000 14 O 6.064706 5.760039 4.021596 0.000000 15 C 6.781158 5.398368 3.138122 3.233083 0.000000 16 C 6.885540 5.135952 3.055679 4.509486 1.398877 17 C 7.687180 5.989003 4.228945 5.543007 2.427397 18 C 8.334767 6.943862 5.196174 5.591936 2.803989 19 C 8.255198 7.145433 5.248314 4.625822 2.424783 20 C 7.515308 6.448703 4.361722 3.322806 1.402990 21 H 7.718104 6.921666 4.856597 2.746512 2.150011 22 H 8.968461 8.055093 6.232659 5.099144 3.407770 23 H 9.099132 7.735532 6.154440 6.600110 3.890719 24 H 8.022216 6.153588 4.652424 6.526396 3.409472 25 H 6.611252 4.590855 2.550616 4.919071 2.156668 26 O 7.555785 6.386836 4.026463 2.626432 2.440063 27 H 8.254530 6.870762 4.432044 3.530355 2.492866 28 H 6.086831 4.513069 2.094057 3.215657 2.149244 16 17 18 19 20 16 C 0.000000 17 C 1.396564 0.000000 18 C 2.417212 1.395145 0.000000 19 C 2.787699 2.416679 1.397993 0.000000 20 C 2.416824 2.793240 2.420251 1.393449 0.000000 21 H 3.396107 3.879193 3.409345 2.161340 1.086015 22 H 3.874481 3.402086 2.157733 1.086785 2.150732 23 H 3.402800 2.155736 1.086730 2.158566 3.404591 24 H 2.154609 1.086773 2.156923 3.403628 3.879994 25 H 1.088176 2.154434 3.401501 3.875813 3.404166 26 O 3.548913 4.707956 5.011302 4.295791 2.987611 27 H 3.378854 4.427222 4.752387 4.165159 3.034420 28 H 2.615058 4.008836 4.808697 4.572751 3.422640 21 22 23 24 25 21 H 0.000000 22 H 2.488994 0.000000 23 H 4.308346 2.486828 0.000000 24 H 4.965927 4.302749 2.486291 0.000000 25 H 4.294583 4.962590 4.299220 2.477060 0.000000 26 O 2.813967 4.992944 6.063573 5.612045 3.810079 27 H 3.051614 4.884181 5.758441 5.274104 3.644943 28 H 3.760604 5.531146 5.875798 4.685190 2.361634 26 27 28 26 O 0.000000 27 H 0.970173 0.000000 28 H 2.074996 2.395975 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640868 1.057565 -1.013599 2 6 0 0.551037 1.309004 -0.061656 3 6 0 1.689625 0.333144 -0.022411 4 6 0 1.784742 -0.797319 -0.848575 5 6 0 2.879248 -1.656077 -0.747961 6 6 0 3.892880 -1.394465 0.174846 7 6 0 3.809002 -0.270050 1.001472 8 6 0 2.716400 0.584681 0.903395 9 1 0 2.630032 1.462547 1.535025 10 1 0 4.596396 -0.062907 1.721084 11 1 0 4.745791 -2.063860 0.249890 12 1 0 2.940256 -2.528974 -1.392070 13 1 0 1.008838 -1.022753 -1.571789 14 8 0 0.534820 2.280000 0.673287 15 6 0 -1.645046 0.122762 -0.350108 16 6 0 -1.973862 -1.114340 -0.914301 17 6 0 -2.920257 -1.942231 -0.306581 18 6 0 -3.549000 -1.534883 0.870355 19 6 0 -3.230351 -0.296803 1.436046 20 6 0 -2.284343 0.528299 0.831086 21 1 0 -2.029274 1.491697 1.262633 22 1 0 -3.719031 0.024412 2.352077 23 1 0 -4.286585 -2.177055 1.344238 24 1 0 -3.169093 -2.900017 -0.755804 25 1 0 -1.494787 -1.430441 -1.838799 26 8 0 -1.204524 2.329305 -1.294046 27 1 0 -2.064486 2.167507 -1.712999 28 1 0 -0.275661 0.589686 -1.939454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8837727 0.3471964 0.2988498 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.1388388614 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000828 0.000337 -0.000600 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.145494515 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0095 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 -0.000040345 0.000039017 -0.000050719 2 6 0.000291508 0.000065004 0.000014823 3 6 -0.000194850 -0.000038724 -0.000014455 4 6 0.000018533 0.000011896 -0.000042961 5 6 0.000029247 0.000007651 0.000030618 6 6 0.000012887 0.000008309 -0.000037006 7 6 -0.000013545 -0.000004070 -0.000025585 8 6 -0.000001910 -0.000008367 0.000045504 9 1 0.000009480 -0.000000748 -0.000015502 10 1 0.000009471 0.000002992 0.000000623 11 1 0.000002543 0.000000725 0.000000372 12 1 0.000004660 0.000000983 0.000001728 13 1 -0.000026623 -0.000001186 0.000011138 14 8 -0.000129658 -0.000034563 0.000075309 15 6 0.000041942 -0.000017657 -0.000023888 16 6 -0.000003729 -0.000001013 0.000029066 17 6 -0.000012902 -0.000013223 -0.000002476 18 6 0.000015399 -0.000006847 -0.000019381 19 6 -0.000003059 0.000010110 0.000016702 20 6 -0.000024891 -0.000015397 0.000000549 21 1 0.000006192 0.000007013 0.000000411 22 1 -0.000002734 0.000000998 -0.000003168 23 1 0.000003554 0.000000008 0.000005324 24 1 0.000002534 0.000005196 0.000000983 25 1 0.000002460 0.000002118 -0.000015334 26 8 -0.000032956 -0.000050030 -0.000029415 27 1 -0.000020410 0.000041443 0.000076223 28 1 0.000057202 -0.000011637 -0.000029483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291508 RMS 0.000047739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162771 RMS 0.000026749 Search for a local minimum. Step number 14 out of a maximum of 152 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 3 4 2 5 6 7 8 9 10 11 12 13 14 DE= -3.71D-07 DEPred=-2.76D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.13D-02 DXMaxT set to 3.09D-01 ITU= 0 0 0 0 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00044 0.00224 0.00396 0.00677 0.01401 Eigenvalues --- 0.01733 0.02017 0.02084 0.02105 0.02111 Eigenvalues --- 0.02123 0.02128 0.02133 0.02137 0.02143 Eigenvalues --- 0.02146 0.02148 0.02153 0.02154 0.02160 Eigenvalues --- 0.02169 0.02199 0.03691 0.06625 0.07393 Eigenvalues --- 0.08127 0.15586 0.15967 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16035 Eigenvalues --- 0.16087 0.16708 0.18242 0.19092 0.21990 Eigenvalues --- 0.22002 0.22015 0.22130 0.23481 0.23517 Eigenvalues --- 0.24776 0.25603 0.26456 0.28769 0.30129 Eigenvalues --- 0.33649 0.33968 0.35023 0.35165 0.35180 Eigenvalues --- 0.35184 0.35190 0.35197 0.35232 0.35246 Eigenvalues --- 0.35462 0.37541 0.41020 0.41857 0.41910 Eigenvalues --- 0.41995 0.43499 0.45519 0.45651 0.45893 Eigenvalues --- 0.46003 0.46216 0.46318 0.46548 0.47096 Eigenvalues --- 0.47897 0.67669 1.10308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.34436155D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.51948 -3.93013 0.72868 0.66086 0.02110 Iteration 1 RMS(Cart)= 0.01974327 RMS(Int)= 0.00010873 Iteration 2 RMS(Cart)= 0.00017995 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92148 0.00006 -0.00033 -0.00005 -0.00039 2.92109 R2 2.87987 0.00004 0.00010 0.00002 0.00011 2.87998 R3 2.68160 0.00003 0.00005 -0.00010 -0.00004 2.68156 R4 2.07826 0.00004 -0.00031 -0.00005 -0.00036 2.07790 R5 2.83473 -0.00016 0.00042 0.00008 0.00050 2.83523 R6 2.30147 0.00015 -0.00008 -0.00001 -0.00009 2.30138 R7 2.65205 0.00003 -0.00017 0.00005 -0.00011 2.65193 R8 2.65549 0.00000 0.00004 0.00003 0.00007 2.65556 R9 2.63583 0.00003 0.00007 0.00001 0.00008 2.63591 R10 2.04919 -0.00002 0.00008 0.00002 0.00010 2.04929 R11 2.63714 -0.00003 -0.00003 -0.00001 -0.00004 2.63711 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.64201 0.00002 0.00003 0.00000 0.00002 2.64203 R14 2.05379 0.00000 -0.00001 0.00000 -0.00001 2.05378 R15 2.62799 -0.00001 -0.00003 -0.00001 -0.00003 2.62795 R16 2.05341 0.00000 -0.00001 0.00000 -0.00001 2.05341 R17 2.05021 -0.00001 0.00001 -0.00001 0.00000 2.05022 R18 2.64349 0.00000 -0.00010 -0.00001 -0.00012 2.64338 R19 2.65127 0.00001 -0.00003 0.00000 -0.00003 2.65124 R20 2.63912 0.00001 -0.00002 -0.00001 -0.00003 2.63909 R21 2.05636 0.00001 -0.00008 -0.00002 -0.00010 2.05626 R22 2.63644 -0.00001 0.00000 0.00001 0.00002 2.63646 R23 2.05370 0.00000 0.00000 0.00000 0.00000 2.05370 R24 2.64182 0.00002 -0.00001 -0.00001 -0.00002 2.64180 R25 2.05362 0.00000 0.00000 0.00000 0.00001 2.05363 R26 2.63324 0.00000 -0.00002 0.00001 -0.00001 2.63323 R27 2.05373 0.00000 0.00000 0.00000 0.00001 2.05373 R28 2.05227 0.00000 -0.00002 -0.00001 -0.00003 2.05224 R29 1.83336 -0.00008 0.00024 -0.00004 0.00020 1.83356 A1 1.91739 -0.00001 -0.00143 -0.00047 -0.00190 1.91549 A2 1.85685 -0.00007 0.00057 0.00004 0.00061 1.85747 A3 1.90874 0.00003 0.00089 0.00029 0.00117 1.90992 A4 1.95416 0.00005 0.00025 0.00019 0.00044 1.95460 A5 1.90115 -0.00003 0.00017 -0.00003 0.00015 1.90129 A6 1.92495 0.00003 -0.00044 -0.00002 -0.00046 1.92449 A7 2.08919 0.00005 0.00017 -0.00004 0.00013 2.08933 A8 2.08402 -0.00002 -0.00020 -0.00001 -0.00021 2.08381 A9 2.10945 -0.00003 -0.00003 0.00002 -0.00001 2.10944 A10 2.16526 -0.00005 0.00052 0.00021 0.00073 2.16599 A11 2.04361 0.00005 -0.00053 -0.00011 -0.00064 2.04297 A12 2.07431 0.00001 0.00001 -0.00010 -0.00010 2.07422 A13 2.10210 0.00000 -0.00009 0.00005 -0.00004 2.10206 A14 2.10782 -0.00003 0.00052 0.00008 0.00060 2.10842 A15 2.07326 0.00002 -0.00042 -0.00012 -0.00055 2.07271 A16 2.09699 -0.00002 0.00012 0.00001 0.00013 2.09712 A17 2.08969 0.00002 -0.00013 0.00001 -0.00013 2.08956 A18 2.09651 0.00000 0.00001 -0.00002 -0.00001 2.09650 A19 2.09228 0.00001 -0.00005 -0.00003 -0.00008 2.09220 A20 2.09465 0.00000 -0.00003 0.00002 -0.00001 2.09464 A21 2.09626 -0.00001 0.00008 0.00001 0.00009 2.09635 A22 2.09410 0.00002 -0.00008 0.00001 -0.00007 2.09403 A23 2.09601 -0.00001 0.00012 -0.00001 0.00012 2.09613 A24 2.09307 0.00000 -0.00005 0.00000 -0.00005 2.09303 A25 2.10659 -0.00002 0.00010 0.00006 0.00015 2.10674 A26 2.06035 0.00000 0.00001 -0.00007 -0.00006 2.06029 A27 2.11625 0.00002 -0.00010 0.00001 -0.00009 2.11615 A28 2.11971 0.00003 0.00036 0.00010 0.00046 2.12017 A29 2.08230 -0.00003 -0.00041 -0.00010 -0.00052 2.08179 A30 2.08068 0.00000 0.00009 0.00002 0.00012 2.08080 A31 2.10370 0.00000 -0.00007 -0.00003 -0.00011 2.10359 A32 2.08985 0.00001 0.00008 0.00004 0.00012 2.08997 A33 2.08960 -0.00001 0.00000 0.00000 -0.00001 2.08959 A34 2.09371 0.00001 0.00004 0.00003 0.00006 2.09377 A35 2.09178 -0.00001 0.00001 -0.00002 0.00000 2.09178 A36 2.09768 0.00000 -0.00005 -0.00001 -0.00006 2.09761 A37 2.09118 -0.00001 0.00000 -0.00001 -0.00001 2.09117 A38 2.09578 0.00000 0.00000 0.00000 0.00001 2.09579 A39 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A40 2.09840 0.00000 -0.00002 -0.00001 -0.00004 2.09837 A41 2.09478 0.00000 0.00000 0.00001 0.00001 2.09479 A42 2.09000 0.00000 0.00003 0.00000 0.00002 2.09002 A43 2.09868 0.00000 -0.00003 0.00000 -0.00003 2.09866 A44 2.07595 -0.00001 -0.00010 -0.00005 -0.00015 2.07580 A45 2.10855 0.00001 0.00013 0.00004 0.00017 2.10873 A46 1.86290 0.00006 -0.00048 0.00000 -0.00048 1.86242 D1 1.47443 -0.00001 0.00018 0.00050 0.00068 1.47510 D2 -1.63279 -0.00001 0.00215 0.00139 0.00355 -1.62925 D3 -2.69022 0.00001 0.00001 0.00049 0.00050 -2.68971 D4 0.48575 0.00001 0.00199 0.00139 0.00337 0.48912 D5 -0.61132 0.00002 0.00029 0.00064 0.00093 -0.61038 D6 2.56465 0.00002 0.00227 0.00154 0.00380 2.56845 D7 -2.08718 -0.00001 0.00909 0.00372 0.01282 -2.07437 D8 1.08851 -0.00002 0.00764 0.00298 0.01061 1.09912 D9 2.13687 0.00005 0.00915 0.00385 0.01301 2.14988 D10 -0.97063 0.00004 0.00770 0.00311 0.01081 -0.95982 D11 0.00320 0.00000 0.00942 0.00377 0.01319 0.01639 D12 -3.10430 -0.00001 0.00796 0.00303 0.01099 -3.09331 D13 -2.91461 0.00000 -0.00004 0.00082 0.00078 -2.91383 D14 -0.81973 -0.00002 -0.00128 0.00038 -0.00090 -0.82063 D15 1.30030 -0.00001 -0.00120 0.00046 -0.00073 1.29957 D16 0.04885 0.00001 0.01548 0.00678 0.02226 0.07111 D17 -3.09513 0.00001 0.01479 0.00651 0.02130 -3.07383 D18 -3.12763 0.00001 0.01348 0.00587 0.01935 -3.10828 D19 0.01158 0.00001 0.01278 0.00561 0.01839 0.02996 D20 -3.14150 0.00000 -0.00034 -0.00020 -0.00055 3.14114 D21 -0.00562 0.00000 0.00143 0.00049 0.00193 -0.00369 D22 0.00252 0.00000 0.00037 0.00006 0.00043 0.00295 D23 3.13840 0.00000 0.00214 0.00076 0.00290 3.14130 D24 -3.13936 0.00000 -0.00018 -0.00006 -0.00024 -3.13960 D25 0.00149 0.00000 -0.00006 -0.00006 -0.00011 0.00137 D26 -0.00003 0.00000 -0.00083 -0.00031 -0.00114 -0.00117 D27 3.14082 0.00000 -0.00071 -0.00030 -0.00102 3.13980 D28 -0.00348 0.00000 0.00036 0.00021 0.00057 -0.00291 D29 3.13965 0.00000 0.00047 0.00026 0.00073 3.14038 D30 -3.13947 0.00000 -0.00139 -0.00047 -0.00186 -3.14133 D31 0.00365 0.00000 -0.00127 -0.00043 -0.00170 0.00195 D32 0.00192 0.00000 -0.00062 -0.00025 -0.00087 0.00104 D33 -3.13925 0.00000 -0.00038 -0.00017 -0.00055 -3.13980 D34 -3.14122 0.00000 -0.00074 -0.00030 -0.00103 3.14094 D35 0.00080 0.00000 -0.00050 -0.00021 -0.00071 0.00009 D36 0.00057 0.00000 0.00016 0.00001 0.00017 0.00073 D37 -3.14136 0.00000 0.00026 0.00004 0.00031 -3.14105 D38 -3.14145 0.00000 -0.00008 -0.00007 -0.00015 3.14158 D39 -0.00019 0.00000 0.00002 -0.00004 -0.00001 -0.00021 D40 -0.00151 0.00000 0.00058 0.00027 0.00085 -0.00066 D41 3.14085 0.00000 0.00045 0.00027 0.00072 3.14157 D42 3.14042 0.00000 0.00047 0.00024 0.00071 3.14113 D43 -0.00041 0.00000 0.00035 0.00024 0.00058 0.00017 D44 -3.11502 -0.00001 -0.00118 -0.00047 -0.00165 -3.11666 D45 0.01725 -0.00001 -0.00124 -0.00031 -0.00155 0.01570 D46 -0.00749 0.00000 0.00027 0.00028 0.00054 -0.00695 D47 3.12478 0.00000 0.00021 0.00043 0.00064 3.12541 D48 3.11373 0.00001 0.00106 0.00043 0.00150 3.11523 D49 -0.02813 0.00001 0.00095 0.00039 0.00134 -0.02679 D50 0.00547 0.00000 -0.00037 -0.00029 -0.00066 0.00481 D51 -3.13640 0.00000 -0.00048 -0.00034 -0.00082 -3.13722 D52 0.00380 0.00000 -0.00004 -0.00007 -0.00010 0.00369 D53 3.13897 0.00000 -0.00013 -0.00001 -0.00014 3.13883 D54 -3.12847 0.00000 0.00002 -0.00022 -0.00020 -3.12867 D55 0.00670 0.00000 -0.00007 -0.00016 -0.00023 0.00647 D56 0.00198 0.00000 -0.00010 -0.00013 -0.00022 0.00176 D57 3.14033 0.00000 -0.00020 0.00001 -0.00019 3.14014 D58 -3.13317 0.00000 0.00000 -0.00019 -0.00019 -3.13336 D59 0.00518 0.00000 -0.00010 -0.00005 -0.00015 0.00503 D60 -0.00399 0.00000 0.00000 0.00011 0.00010 -0.00388 D61 3.14021 0.00000 0.00008 0.00015 0.00023 3.14044 D62 3.14085 0.00000 0.00010 -0.00003 0.00007 3.14092 D63 0.00186 0.00000 0.00018 0.00001 0.00019 0.00205 D64 0.00024 0.00000 0.00024 0.00010 0.00034 0.00058 D65 -3.14108 0.00000 0.00036 0.00015 0.00050 -3.14058 D66 3.13923 0.00000 0.00015 0.00007 0.00022 3.13945 D67 -0.00208 0.00000 0.00027 0.00011 0.00038 -0.00170 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.093430 0.001800 NO RMS Displacement 0.019756 0.001200 NO Predicted change in Energy=-1.231723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095989 -0.058985 0.023243 2 6 0 0.060087 -0.140329 1.566458 3 6 0 1.331191 0.011850 2.348857 4 6 0 2.576886 0.310518 1.775784 5 6 0 3.711703 0.435455 2.577175 6 6 0 3.615936 0.267329 3.959193 7 6 0 2.379352 -0.028249 4.540728 8 6 0 1.248226 -0.154944 3.741717 9 1 0 0.278585 -0.383872 4.171201 10 1 0 2.300504 -0.159411 5.616513 11 1 0 4.501312 0.366835 4.581590 12 1 0 4.670581 0.665843 2.121085 13 1 0 2.677293 0.445480 0.704473 14 8 0 -0.996275 -0.366471 2.128671 15 6 0 0.455029 -1.422107 -0.556085 16 6 0 1.606167 -1.607025 -1.328983 17 6 0 1.900607 -2.858268 -1.874916 18 6 0 1.040782 -3.934600 -1.654312 19 6 0 -0.114829 -3.755411 -0.888282 20 6 0 -0.407456 -2.507630 -0.341383 21 1 0 -1.301960 -2.357846 0.255965 22 1 0 -0.787522 -4.591256 -0.715208 23 1 0 1.267378 -4.908752 -2.079367 24 1 0 2.796635 -2.988958 -2.475857 25 1 0 2.273176 -0.767353 -1.513552 26 8 0 -1.193404 0.369431 -0.386078 27 1 0 -1.245084 0.222832 -1.343826 28 1 0 0.856507 0.672097 -0.286919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545774 0.000000 3 C 2.634240 1.500338 0.000000 4 C 3.059866 2.565416 1.403343 0.000000 5 C 4.454260 3.832412 2.428665 1.394865 0.000000 6 C 5.290388 4.305280 2.806869 2.418422 1.395497 7 C 5.061854 3.773306 2.429928 2.792615 2.417793 8 C 3.894087 2.478638 1.405263 2.418034 2.788091 9 H 4.164667 2.625213 2.141381 3.391517 3.872792 10 H 6.012873 4.628475 3.412693 3.879229 3.403369 11 H 6.353481 5.391912 3.893684 3.402813 2.155428 12 H 5.084605 4.713192 3.410442 2.151522 1.086528 13 H 2.716927 2.817084 2.168877 1.084437 2.139420 14 O 2.391739 1.217836 2.368271 3.653810 4.796802 15 C 1.524018 2.510801 3.355976 3.597481 4.886080 16 C 2.550604 3.595155 4.027763 3.776088 4.884985 17 C 3.833489 4.755814 5.138295 4.881205 5.826645 18 C 4.327496 5.072634 5.628870 5.669762 6.643545 19 C 3.812989 4.373232 5.173229 5.556469 6.649443 20 C 2.526316 3.076129 4.075300 4.618511 5.843561 21 H 2.700589 2.913751 4.114504 4.947268 6.190910 22 H 4.676258 5.072987 5.921658 6.446058 7.506706 23 H 5.414182 6.122700 6.620088 6.619499 7.497910 24 H 4.703587 5.651875 5.867729 5.386212 6.172284 25 H 2.757475 3.844137 4.051259 3.474734 4.500017 26 O 1.419020 2.375603 3.739159 4.346516 5.731082 27 H 1.935659 3.210157 4.507506 4.934279 6.323701 28 H 1.099577 2.174701 2.758363 2.710200 4.051071 6 7 8 9 10 6 C 0.000000 7 C 1.398103 0.000000 8 C 2.414884 1.390653 0.000000 9 H 3.406893 2.162461 1.084927 0.000000 10 H 2.158513 1.086615 2.149923 2.495489 0.000000 11 H 1.086816 2.158813 3.400030 4.308526 2.488283 12 H 2.156323 3.403846 3.874617 4.959285 4.303059 13 H 3.392048 3.876860 3.409926 4.296491 4.963466 14 O 5.002500 4.162604 2.772084 2.407801 4.803819 15 C 5.764829 5.623465 4.550381 4.843170 6.565146 16 C 5.959629 6.127304 5.286649 5.788834 7.128646 17 C 6.837290 7.028420 6.267386 6.731205 7.972782 18 C 7.469877 7.445124 6.591355 6.864782 8.288779 19 C 7.321138 7.041791 6.021476 6.092653 7.815203 20 C 6.510226 6.143992 4.994810 5.034325 6.952964 21 H 6.692619 6.110506 4.848371 4.660877 6.822488 22 H 8.052721 7.646894 6.609790 6.535723 8.322731 23 H 8.292873 8.299485 7.515589 7.779580 9.102206 24 H 7.258411 7.627082 7.006243 7.570366 8.587137 25 H 5.729268 6.100152 5.389195 6.036711 7.155988 26 O 6.482403 6.098865 4.824440 4.847990 6.965498 27 H 7.193991 6.915747 5.676448 5.753711 7.820718 28 H 5.080133 5.110354 4.131265 4.617781 6.134088 11 12 13 14 15 11 H 0.000000 12 H 2.484379 0.000000 13 H 4.285471 2.455309 0.000000 14 O 6.064488 5.760121 4.022774 0.000000 15 C 6.780001 5.412730 3.164703 3.229329 0.000000 16 C 6.871161 5.143883 3.081401 4.501894 1.398815 17 C 7.671468 6.005009 4.262774 5.534409 2.427256 18 C 8.328510 6.970878 5.237093 5.584990 2.803896 19 C 8.259610 7.176623 5.289641 4.622106 2.424747 20 C 7.522912 6.474654 4.396630 3.321511 1.402975 21 H 7.733879 6.949289 4.888175 2.750645 2.149894 22 H 8.978335 8.091510 6.276078 5.097062 3.407750 23 H 9.091671 7.765416 6.197211 6.592725 3.890629 24 H 7.998426 6.164505 4.682319 6.516539 3.409350 25 H 6.587998 4.583905 2.560061 4.910785 2.156642 26 O 7.556951 6.384359 4.022111 2.627617 2.440459 27 H 8.255444 6.870004 4.430592 3.530923 2.493340 28 H 6.089348 4.510619 2.085540 3.216598 2.149261 16 17 18 19 20 16 C 0.000000 17 C 1.396549 0.000000 18 C 2.417252 1.395154 0.000000 19 C 2.787760 2.416669 1.397980 0.000000 20 C 2.416841 2.793174 2.420210 1.393444 0.000000 21 H 3.396026 3.879112 3.409362 2.161427 1.086000 22 H 3.874546 3.402088 2.157732 1.086788 2.150743 23 H 3.402831 2.155751 1.086734 2.158559 3.404562 24 H 2.154594 1.086773 2.156894 3.403596 3.879929 25 H 1.088125 2.154372 3.401480 3.875825 3.404164 26 O 3.554299 4.712492 5.012453 4.293000 2.982816 27 H 3.387953 4.435156 4.754559 4.160699 3.026869 28 H 2.615775 4.009409 4.808885 4.572522 3.422168 21 22 23 24 25 21 H 0.000000 22 H 2.489165 0.000000 23 H 4.308410 2.486835 0.000000 24 H 4.965846 4.302723 2.486250 0.000000 25 H 4.294468 4.962607 4.299182 2.477008 0.000000 26 O 2.803933 4.988134 6.064808 5.618395 3.818462 27 H 3.036852 4.876471 5.760785 5.285128 3.658883 28 H 3.759556 5.530746 5.876016 4.686029 2.362963 26 27 28 26 O 0.000000 27 H 0.970280 0.000000 28 H 2.074506 2.394907 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643327 1.059138 -1.014362 2 6 0 0.546496 1.310497 -0.060130 3 6 0 1.687721 0.337264 -0.022223 4 6 0 1.800537 -0.776369 -0.868666 5 6 0 2.896885 -1.632767 -0.767415 6 6 0 3.894413 -1.385942 0.176738 7 6 0 3.793039 -0.278064 1.023508 8 6 0 2.699029 0.574689 0.924164 9 1 0 2.599583 1.440201 1.570745 10 1 0 4.567908 -0.082124 1.759660 11 1 0 4.748470 -2.053784 0.252508 12 1 0 2.971922 -2.492224 -1.427904 13 1 0 1.038538 -0.989776 -1.610164 14 8 0 0.525286 2.277510 0.679842 15 6 0 -1.644923 0.120382 -0.352414 16 6 0 -1.959355 -1.123249 -0.910265 17 6 0 -2.902243 -1.955251 -0.302741 18 6 0 -3.541735 -1.545603 0.867598 19 6 0 -3.237141 -0.301186 1.427058 20 6 0 -2.294526 0.528004 0.822404 21 1 0 -2.049855 1.496172 1.249233 22 1 0 -3.734051 0.021753 2.338046 23 1 0 -4.276743 -2.190956 1.341173 24 1 0 -3.140044 -2.918131 -0.747025 25 1 0 -1.471801 -1.441417 -1.829546 26 8 0 -1.209899 2.330029 -1.292656 27 1 0 -2.069141 2.166484 -1.712654 28 1 0 -0.277101 0.594227 -1.941080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8822589 0.3473840 0.2993657 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.1893370128 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001630 0.001007 -0.001478 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.145495131 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0095 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 -0.000075065 0.000028449 -0.000101135 2 6 0.000384177 0.000113473 0.000044225 3 6 -0.000364029 -0.000064526 -0.000028555 4 6 0.000094758 0.000036688 -0.000052626 5 6 0.000031768 0.000007690 0.000020954 6 6 0.000012100 0.000011517 -0.000046047 7 6 -0.000018477 -0.000002194 -0.000047421 8 6 0.000018791 -0.000010726 0.000074126 9 1 0.000010925 0.000000360 -0.000025882 10 1 0.000017966 0.000002199 0.000003030 11 1 0.000001170 0.000002576 0.000004123 12 1 0.000008014 0.000003747 0.000005826 13 1 -0.000049097 -0.000018721 0.000017402 14 8 -0.000159016 -0.000052235 0.000125932 15 6 0.000038203 -0.000011303 -0.000017152 16 6 -0.000003745 0.000001843 0.000017490 17 6 -0.000019051 -0.000014941 -0.000004819 18 6 0.000018645 -0.000013322 -0.000026301 19 6 -0.000000259 0.000006982 0.000017905 20 6 -0.000026951 -0.000016517 -0.000000290 21 1 0.000007642 0.000006560 0.000002333 22 1 -0.000003833 0.000002652 -0.000002199 23 1 0.000006174 0.000000731 0.000007756 24 1 0.000003971 0.000009984 0.000000829 25 1 0.000011926 0.000004370 -0.000014345 26 8 -0.000005833 -0.000095491 -0.000108217 27 1 -0.000055110 0.000072445 0.000168665 28 1 0.000114236 -0.000012289 -0.000035605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384177 RMS 0.000074685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256128 RMS 0.000042873 Search for a local minimum. Step number 15 out of a maximum of 152 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 3 4 2 5 6 7 8 9 10 11 12 13 14 15 DE= -6.16D-07 DEPred=-1.23D-08 R= 5.00D+01 Trust test= 5.00D+01 RLast= 5.11D-02 DXMaxT set to 3.09D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00032 0.00213 0.00383 0.00678 0.01393 Eigenvalues --- 0.01733 0.02026 0.02086 0.02105 0.02110 Eigenvalues --- 0.02118 0.02127 0.02130 0.02137 0.02142 Eigenvalues --- 0.02145 0.02148 0.02150 0.02155 0.02159 Eigenvalues --- 0.02169 0.02202 0.03658 0.06650 0.07298 Eigenvalues --- 0.08108 0.15600 0.15931 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16007 0.16035 Eigenvalues --- 0.16058 0.16912 0.18019 0.19053 0.21988 Eigenvalues --- 0.22003 0.22016 0.22110 0.23323 0.23522 Eigenvalues --- 0.24628 0.25888 0.26398 0.29194 0.30102 Eigenvalues --- 0.33486 0.33962 0.35022 0.35165 0.35180 Eigenvalues --- 0.35184 0.35190 0.35197 0.35232 0.35247 Eigenvalues --- 0.35469 0.37410 0.41346 0.41863 0.41919 Eigenvalues --- 0.41999 0.43669 0.45498 0.45632 0.45836 Eigenvalues --- 0.46124 0.46287 0.46341 0.46538 0.47122 Eigenvalues --- 0.47424 0.72877 1.11011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.91274923D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.25926 -3.59762 0.66115 1.97626 -0.29905 Iteration 1 RMS(Cart)= 0.00381119 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92109 0.00011 0.00059 -0.00001 0.00058 2.92167 R2 2.87998 0.00004 0.00018 -0.00004 0.00014 2.88011 R3 2.68156 0.00003 -0.00004 -0.00004 -0.00008 2.68148 R4 2.07790 0.00008 0.00017 0.00000 0.00017 2.07807 R5 2.83523 -0.00026 -0.00100 0.00005 -0.00094 2.83428 R6 2.30138 0.00020 0.00034 -0.00006 0.00028 2.30165 R7 2.65193 0.00008 0.00017 0.00002 0.00018 2.65212 R8 2.65556 0.00000 0.00005 0.00001 0.00006 2.65562 R9 2.63591 0.00002 0.00004 -0.00002 0.00002 2.63593 R10 2.04929 -0.00003 -0.00008 0.00002 -0.00006 2.04923 R11 2.63711 -0.00003 -0.00008 0.00002 -0.00007 2.63704 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.64203 0.00002 0.00006 -0.00002 0.00005 2.64208 R14 2.05378 0.00000 0.00001 0.00000 0.00000 2.05379 R15 2.62795 -0.00002 -0.00005 -0.00002 -0.00007 2.62788 R16 2.05341 0.00000 0.00001 0.00001 0.00001 2.05342 R17 2.05022 -0.00002 -0.00005 0.00001 -0.00004 2.05018 R18 2.64338 0.00001 -0.00002 0.00000 -0.00001 2.64336 R19 2.65124 0.00001 0.00004 -0.00003 0.00001 2.65125 R20 2.63909 0.00001 0.00005 -0.00002 0.00003 2.63912 R21 2.05626 0.00001 0.00003 0.00000 0.00004 2.05629 R22 2.63646 -0.00001 -0.00003 0.00000 -0.00003 2.63643 R23 2.05370 0.00000 0.00001 0.00000 0.00001 2.05372 R24 2.64180 0.00002 0.00006 0.00000 0.00006 2.64186 R25 2.05363 0.00000 -0.00001 0.00000 -0.00001 2.05362 R26 2.63323 0.00000 -0.00002 0.00000 -0.00001 2.63322 R27 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R28 2.05224 -0.00001 -0.00003 0.00001 -0.00003 2.05222 R29 1.83356 -0.00017 -0.00019 -0.00004 -0.00024 1.83333 A1 1.91549 0.00004 -0.00013 0.00002 -0.00010 1.91538 A2 1.85747 -0.00012 -0.00078 -0.00006 -0.00084 1.85662 A3 1.90992 0.00002 0.00032 0.00006 0.00037 1.91029 A4 1.95460 0.00006 0.00041 0.00001 0.00042 1.95502 A5 1.90129 -0.00007 -0.00038 -0.00009 -0.00047 1.90082 A6 1.92449 0.00006 0.00057 0.00006 0.00063 1.92513 A7 2.08933 0.00005 0.00066 -0.00013 0.00053 2.08986 A8 2.08381 0.00001 -0.00052 0.00016 -0.00036 2.08345 A9 2.10944 -0.00006 -0.00014 -0.00003 -0.00017 2.10927 A10 2.16599 -0.00007 -0.00047 0.00005 -0.00042 2.16557 A11 2.04297 0.00008 0.00047 -0.00004 0.00043 2.04340 A12 2.07422 -0.00001 0.00000 -0.00001 -0.00001 2.07421 A13 2.10206 0.00002 0.00011 -0.00001 0.00010 2.10216 A14 2.10842 -0.00006 -0.00044 0.00000 -0.00043 2.10799 A15 2.07271 0.00004 0.00032 0.00000 0.00033 2.07303 A16 2.09712 -0.00003 -0.00016 0.00001 -0.00015 2.09697 A17 2.08956 0.00003 0.00016 -0.00001 0.00015 2.08971 A18 2.09650 0.00000 0.00000 0.00000 0.00000 2.09650 A19 2.09220 0.00002 0.00007 0.00000 0.00007 2.09227 A20 2.09464 0.00000 0.00006 0.00001 0.00006 2.09470 A21 2.09635 -0.00002 -0.00012 -0.00001 -0.00013 2.09621 A22 2.09403 0.00003 0.00014 -0.00001 0.00013 2.09416 A23 2.09613 -0.00003 -0.00017 0.00002 -0.00015 2.09597 A24 2.09303 0.00000 0.00003 -0.00001 0.00002 2.09305 A25 2.10674 -0.00003 -0.00016 0.00002 -0.00014 2.10660 A26 2.06029 -0.00001 -0.00009 0.00002 -0.00007 2.06022 A27 2.11615 0.00004 0.00024 -0.00004 0.00021 2.11636 A28 2.12017 0.00002 0.00012 -0.00004 0.00008 2.12025 A29 2.08179 -0.00001 -0.00007 0.00002 -0.00004 2.08174 A30 2.08080 0.00000 -0.00003 0.00002 -0.00001 2.08079 A31 2.10359 0.00000 0.00000 0.00000 -0.00001 2.10358 A32 2.08997 0.00002 0.00014 0.00003 0.00016 2.09013 A33 2.08959 -0.00002 -0.00014 -0.00002 -0.00016 2.08943 A34 2.09377 0.00001 0.00005 0.00000 0.00005 2.09382 A35 2.09178 -0.00001 -0.00010 -0.00001 -0.00011 2.09167 A36 2.09761 0.00000 0.00005 0.00001 0.00006 2.09767 A37 2.09117 -0.00001 -0.00007 -0.00001 -0.00007 2.09110 A38 2.09579 0.00000 0.00003 0.00000 0.00003 2.09582 A39 2.09622 0.00001 0.00004 0.00001 0.00005 2.09627 A40 2.09837 0.00001 0.00003 0.00001 0.00004 2.09841 A41 2.09479 0.00000 -0.00002 0.00001 -0.00001 2.09478 A42 2.09002 -0.00001 -0.00002 -0.00001 -0.00003 2.08999 A43 2.09866 0.00000 0.00001 -0.00002 -0.00001 2.09865 A44 2.07580 -0.00001 -0.00014 0.00000 -0.00014 2.07567 A45 2.10873 0.00001 0.00013 0.00002 0.00014 2.10887 A46 1.86242 0.00013 0.00054 0.00001 0.00055 1.86297 D1 1.47510 -0.00002 0.00366 -0.00062 0.00305 1.47815 D2 -1.62925 -0.00001 0.00362 -0.00069 0.00292 -1.62633 D3 -2.68971 0.00001 0.00361 -0.00062 0.00299 -2.68672 D4 0.48912 0.00001 0.00356 -0.00070 0.00286 0.49199 D5 -0.61038 0.00003 0.00402 -0.00055 0.00346 -0.60692 D6 2.56845 0.00003 0.00397 -0.00063 0.00334 2.57179 D7 -2.07437 -0.00002 0.00367 0.00037 0.00404 -2.07033 D8 1.09912 -0.00002 0.00281 0.00023 0.00304 1.10216 D9 2.14988 0.00006 0.00446 0.00043 0.00489 2.15477 D10 -0.95982 0.00006 0.00361 0.00028 0.00389 -0.95593 D11 0.01639 -0.00001 0.00374 0.00040 0.00414 0.02053 D12 -3.09331 -0.00001 0.00288 0.00026 0.00314 -3.09016 D13 -2.91383 -0.00002 -0.00238 -0.00216 -0.00454 -2.91837 D14 -0.82063 -0.00001 -0.00279 -0.00217 -0.00496 -0.82559 D15 1.29957 -0.00001 -0.00261 -0.00223 -0.00484 1.29473 D16 0.07111 0.00000 -0.00203 0.00087 -0.00116 0.06995 D17 -3.07383 0.00000 -0.00207 0.00079 -0.00128 -3.07511 D18 -3.10828 0.00000 -0.00199 0.00096 -0.00103 -3.10932 D19 0.02996 0.00000 -0.00202 0.00087 -0.00115 0.02881 D20 3.14114 -0.00001 -0.00013 -0.00017 -0.00031 3.14083 D21 -0.00369 -0.00001 -0.00030 -0.00018 -0.00048 -0.00417 D22 0.00295 0.00000 -0.00010 -0.00009 -0.00018 0.00277 D23 3.14130 0.00000 -0.00026 -0.00009 -0.00036 3.14095 D24 -3.13960 0.00000 0.00023 0.00010 0.00033 -3.13927 D25 0.00137 0.00000 0.00021 0.00004 0.00025 0.00162 D26 -0.00117 0.00000 0.00019 0.00002 0.00021 -0.00096 D27 3.13980 0.00000 0.00017 -0.00004 0.00013 3.13994 D28 -0.00291 0.00000 -0.00007 0.00006 0.00000 -0.00291 D29 3.14038 0.00000 -0.00009 0.00008 -0.00002 3.14036 D30 -3.14133 0.00000 0.00010 0.00007 0.00017 -3.14116 D31 0.00195 0.00000 0.00008 0.00008 0.00015 0.00211 D32 0.00104 0.00000 0.00014 0.00003 0.00016 0.00121 D33 -3.13980 0.00000 0.00009 -0.00002 0.00007 -3.13973 D34 3.14094 0.00000 0.00016 0.00001 0.00018 3.14112 D35 0.00009 0.00000 0.00012 -0.00004 0.00009 0.00017 D36 0.00073 0.00000 -0.00004 -0.00009 -0.00014 0.00060 D37 -3.14105 0.00000 -0.00001 -0.00008 -0.00009 -3.14114 D38 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14154 D39 -0.00021 0.00000 0.00004 -0.00003 0.00001 -0.00020 D40 -0.00066 0.00000 -0.00012 0.00007 -0.00005 -0.00071 D41 3.14157 0.00000 -0.00010 0.00013 0.00003 -3.14158 D42 3.14113 0.00000 -0.00016 0.00006 -0.00010 3.14102 D43 0.00017 0.00000 -0.00014 0.00012 -0.00002 0.00015 D44 -3.11666 -0.00001 -0.00095 -0.00011 -0.00106 -3.11772 D45 0.01570 0.00000 -0.00103 -0.00006 -0.00109 0.01461 D46 -0.00695 0.00000 -0.00010 0.00003 -0.00006 -0.00701 D47 3.12541 0.00000 -0.00017 0.00008 -0.00009 3.12532 D48 3.11523 0.00001 0.00089 0.00011 0.00100 3.11623 D49 -0.02679 0.00001 0.00068 0.00011 0.00079 -0.02600 D50 0.00481 0.00000 0.00005 -0.00003 0.00003 0.00483 D51 -3.13722 0.00000 -0.00016 -0.00003 -0.00019 -3.13741 D52 0.00369 0.00000 0.00003 -0.00001 0.00002 0.00372 D53 3.13883 0.00001 0.00021 -0.00008 0.00013 3.13896 D54 -3.12867 0.00000 0.00011 -0.00006 0.00005 -3.12862 D55 0.00647 0.00000 0.00028 -0.00013 0.00015 0.00662 D56 0.00176 0.00000 0.00008 -0.00002 0.00005 0.00181 D57 3.14014 0.00001 0.00025 -0.00008 0.00018 3.14032 D58 -3.13336 0.00000 -0.00010 0.00005 -0.00005 -3.13341 D59 0.00503 0.00000 0.00008 -0.00001 0.00007 0.00510 D60 -0.00388 0.00000 -0.00012 0.00003 -0.00009 -0.00397 D61 3.14044 0.00000 -0.00015 0.00001 -0.00014 3.14029 D62 3.14092 -0.00001 -0.00030 0.00009 -0.00021 3.14071 D63 0.00205 -0.00001 -0.00033 0.00007 -0.00027 0.00179 D64 0.00058 0.00000 0.00006 -0.00001 0.00005 0.00063 D65 -3.14058 0.00000 0.00027 0.00000 0.00027 -3.14031 D66 3.13945 0.00000 0.00009 0.00001 0.00010 3.13955 D67 -0.00170 0.00000 0.00030 0.00002 0.00032 -0.00138 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.014337 0.001800 NO RMS Displacement 0.003811 0.001200 NO Predicted change in Energy=-1.991706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096611 -0.060457 0.023941 2 6 0 0.061658 -0.143373 1.567403 3 6 0 1.331950 0.010957 2.349743 4 6 0 2.577039 0.311887 1.776300 5 6 0 3.711856 0.439288 2.577323 6 6 0 3.616614 0.271383 3.959369 7 6 0 2.380742 -0.026614 4.541246 8 6 0 1.249632 -0.155806 3.742677 9 1 0 0.280534 -0.386599 4.172338 10 1 0 2.302555 -0.157654 5.617099 11 1 0 4.501835 0.372830 4.581675 12 1 0 4.670222 0.671381 2.121024 13 1 0 2.676547 0.446482 0.704893 14 8 0 -0.994238 -0.372496 2.129603 15 6 0 0.454413 -1.423343 -0.556896 16 6 0 1.607413 -1.609450 -1.326713 17 6 0 1.901299 -2.860680 -1.873013 18 6 0 1.039089 -3.935798 -1.655931 19 6 0 -0.118443 -3.755341 -0.893049 20 6 0 -0.410523 -2.507618 -0.345741 21 1 0 -1.306321 -2.356820 0.249382 22 1 0 -0.793110 -4.590176 -0.722795 23 1 0 1.265356 -4.909953 -2.081146 24 1 0 2.798895 -2.992218 -2.471437 25 1 0 2.276448 -0.770805 -1.508713 26 8 0 -1.193103 0.369165 -0.382949 27 1 0 -1.245243 0.227909 -1.341349 28 1 0 0.857670 0.670121 -0.286402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546083 0.000000 3 C 2.634486 1.499839 0.000000 4 C 3.059727 2.564770 1.403439 0.000000 5 C 4.454155 3.831889 2.428829 1.394875 0.000000 6 C 5.290381 4.304792 2.806849 2.418294 1.395462 7 C 5.062059 3.772999 2.429827 2.792497 2.417834 8 C 3.894554 2.478559 1.405295 2.418137 2.788321 9 H 4.165260 2.625404 2.141350 3.391580 3.873000 10 H 6.013240 4.628375 3.412641 3.879117 3.403338 11 H 6.353478 5.391426 3.893667 3.402746 2.155438 12 H 5.084414 4.712662 3.410650 2.151624 1.086528 13 H 2.716018 2.815936 2.168675 1.084403 2.139605 14 O 2.391889 1.217982 2.367836 3.653385 4.796536 15 C 1.524090 2.511021 3.357951 3.600051 4.889137 16 C 2.550718 3.593695 4.027148 3.776294 4.885438 17 C 3.833612 4.754420 5.138300 4.882550 5.828670 18 C 4.327644 5.072253 5.630991 5.673476 6.648722 19 C 3.813041 4.374080 5.177291 5.561780 6.656545 20 C 2.526351 3.077781 4.079837 4.623656 5.850006 21 H 2.700430 2.916830 4.120481 4.953178 6.198357 22 H 4.676277 5.074416 5.926786 6.452411 7.515384 23 H 5.414330 6.122180 6.622127 6.623294 7.503404 24 H 4.703666 5.649833 5.866409 5.386056 6.172415 25 H 2.757773 3.842064 4.048568 3.471871 4.496711 26 O 1.418977 2.375078 3.737889 4.345067 5.729463 27 H 1.935909 3.210402 4.507011 4.933217 6.322460 28 H 1.099667 2.175316 2.758387 2.709114 4.049763 6 7 8 9 10 6 C 0.000000 7 C 1.398128 0.000000 8 C 2.414963 1.390616 0.000000 9 H 3.407011 2.162534 1.084907 0.000000 10 H 2.158447 1.086621 2.149908 2.495660 0.000000 11 H 1.086818 2.158756 3.400029 4.308558 2.488041 12 H 2.156293 3.403878 3.874846 4.959493 4.302986 13 H 3.392049 3.876715 3.409834 4.296286 4.963327 14 O 5.002257 4.162469 2.771988 2.407905 4.803918 15 C 5.767864 5.626068 4.552511 4.844659 6.567786 16 C 5.959621 6.126691 5.285811 5.787532 7.127935 17 C 6.838772 7.028834 6.267136 6.730098 7.973026 18 C 7.474998 7.448943 6.593758 6.865925 8.292628 19 C 7.328787 7.048467 6.026462 6.096371 7.822187 20 C 6.517258 6.150543 5.000230 5.038781 6.959784 21 H 6.701250 6.119183 4.855973 4.667919 6.831743 22 H 8.062449 7.655688 6.616410 6.541032 8.332146 23 H 8.298342 8.303443 7.517917 7.780531 9.106213 24 H 7.257756 7.625443 7.004332 7.567769 8.585192 25 H 5.725567 6.096449 5.386063 6.033707 7.152191 26 O 6.480637 6.097270 4.823209 4.847002 6.964032 27 H 7.192854 6.915018 5.676175 5.753812 7.820200 28 H 5.079107 5.109928 4.131497 4.618452 6.133859 11 12 13 14 15 11 H 0.000000 12 H 2.484409 0.000000 13 H 4.285620 2.455758 0.000000 14 O 6.064238 5.759849 4.021838 0.000000 15 C 6.783272 5.415919 3.166424 3.228025 0.000000 16 C 6.871402 5.144889 3.081773 4.499417 1.398808 17 C 7.673420 6.007889 4.264262 5.531377 2.427258 18 C 8.334423 6.976863 5.240147 5.582276 2.803953 19 C 8.268094 7.184137 5.293459 4.620290 2.424742 20 C 7.530450 6.481122 4.400062 3.320662 1.402980 21 H 7.743025 6.956445 4.891752 2.751395 2.149801 22 H 8.989175 8.100574 6.280504 5.095631 3.407736 23 H 9.098119 7.771914 6.200393 6.589741 3.890683 24 H 7.998121 6.165592 4.682809 6.513092 3.409315 25 H 6.584305 4.580944 2.557717 4.908500 2.156751 26 O 7.555119 6.382774 4.020394 2.627266 2.440830 27 H 8.254218 6.868583 4.428918 3.531430 2.496163 28 H 6.088226 4.509020 2.083505 3.217715 2.149041 16 17 18 19 20 16 C 0.000000 17 C 1.396564 0.000000 18 C 2.417286 1.395138 0.000000 19 C 2.787739 2.416632 1.398011 0.000000 20 C 2.416832 2.793159 2.420263 1.393437 0.000000 21 H 3.395951 3.879081 3.409448 2.161495 1.085986 22 H 3.874526 3.402058 2.157755 1.086789 2.150718 23 H 3.402866 2.155751 1.086730 2.158612 3.404617 24 H 2.154547 1.086780 2.156921 3.403605 3.879921 25 H 1.088144 2.154305 3.401457 3.875823 3.404238 26 O 3.556472 4.714607 5.013569 4.292627 2.981560 27 H 3.393191 4.441033 4.759579 4.163764 3.028383 28 H 2.615493 4.009122 4.808640 4.572257 3.421968 21 22 23 24 25 21 H 0.000000 22 H 2.489255 0.000000 23 H 4.308523 2.486897 0.000000 24 H 4.965821 4.302756 2.486317 0.000000 25 H 4.294482 4.962605 4.299132 2.476785 0.000000 26 O 2.800653 4.987039 6.066052 5.621096 3.821604 27 H 3.035619 4.878624 5.766111 5.291632 3.664389 28 H 3.759295 5.530483 5.875759 4.685666 2.362889 26 27 28 26 O 0.000000 27 H 0.970156 0.000000 28 H 2.074985 2.393889 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642841 1.056719 -1.015375 2 6 0 0.546101 1.308409 -0.059634 3 6 0 1.688273 0.337082 -0.021119 4 6 0 1.802487 -0.776443 -0.867677 5 6 0 2.899897 -1.631521 -0.766627 6 6 0 3.897097 -1.383401 0.177483 7 6 0 3.794266 -0.275788 1.024466 8 6 0 2.699242 0.575635 0.925395 9 1 0 2.598601 1.440917 1.572063 10 1 0 4.568978 -0.079080 1.760586 11 1 0 4.752099 -2.050040 0.253227 12 1 0 2.976044 -2.490873 -1.427125 13 1 0 1.040429 -0.990502 -1.608876 14 8 0 0.522894 2.274972 0.681108 15 6 0 -1.646117 0.119665 -0.353393 16 6 0 -1.957335 -1.126533 -0.907285 17 6 0 -2.900851 -1.957421 -0.299178 18 6 0 -3.544229 -1.544125 0.867725 19 6 0 -3.242886 -0.297068 1.423131 20 6 0 -2.299634 0.531009 0.817959 21 1 0 -2.057224 1.501084 1.241700 22 1 0 -3.742894 0.028830 2.331367 23 1 0 -4.279598 -2.188687 1.341809 24 1 0 -3.135974 -2.922371 -0.740403 25 1 0 -1.466872 -1.447769 -1.823969 26 8 0 -1.207153 2.328185 -1.295413 27 1 0 -2.064194 2.166118 -1.720168 28 1 0 -0.276133 0.589800 -1.940999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8831676 0.3470766 0.2991816 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.1286167610 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000548 0.000274 -0.000110 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -691.145495279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0095 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 -0.000027594 -0.000004066 -0.000032510 2 6 0.000056469 0.000024041 0.000020878 3 6 -0.000081828 -0.000016638 -0.000011865 4 6 0.000036020 0.000012792 -0.000002848 5 6 0.000006472 0.000002596 -0.000006020 6 6 0.000003398 0.000000199 -0.000012360 7 6 0.000000364 0.000000399 -0.000012073 8 6 0.000014197 -0.000000912 0.000019947 9 1 0.000006932 -0.000001368 -0.000008766 10 1 0.000010625 0.000000530 -0.000000280 11 1 0.000004123 0.000004036 -0.000002716 12 1 0.000002375 0.000004350 -0.000001440 13 1 -0.000005546 0.000002016 0.000013199 14 8 -0.000020459 -0.000012310 0.000014571 15 6 0.000005955 -0.000001296 0.000005752 16 6 -0.000003043 -0.000000160 0.000002359 17 6 -0.000005631 0.000002328 -0.000003406 18 6 -0.000000904 -0.000003676 -0.000003984 19 6 0.000001234 -0.000002167 0.000002255 20 6 -0.000004200 -0.000003436 0.000002135 21 1 0.000002729 0.000000217 0.000003335 22 1 -0.000000171 -0.000000982 0.000002199 23 1 0.000000959 0.000000568 0.000001611 24 1 -0.000001943 0.000003594 -0.000002332 25 1 -0.000001264 0.000000768 -0.000003892 26 8 0.000011136 -0.000024875 -0.000023658 27 1 -0.000019496 0.000014728 0.000047425 28 1 0.000009090 -0.000001278 -0.000007513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081828 RMS 0.000015991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044715 RMS 0.000010006 Search for a local minimum. Step number 16 out of a maximum of 152 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 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.48D-07 DEPred=-1.99D-06 R= 7.41D-02 Trust test= 7.41D-02 RLast= 1.53D-02 DXMaxT set to 1.55D-01 ITU= -1 0 0 0 0 0 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00035 0.00228 0.00283 0.00684 0.01396 Eigenvalues --- 0.01733 0.02022 0.02084 0.02105 0.02108 Eigenvalues --- 0.02123 0.02126 0.02131 0.02137 0.02140 Eigenvalues --- 0.02145 0.02148 0.02149 0.02154 0.02160 Eigenvalues --- 0.02171 0.02220 0.03628 0.06616 0.07200 Eigenvalues --- 0.08123 0.15137 0.15605 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16050 0.16576 0.17304 0.19163 0.19930 Eigenvalues --- 0.21998 0.22007 0.22019 0.22137 0.23511 Eigenvalues --- 0.23933 0.25537 0.26081 0.28033 0.30205 Eigenvalues --- 0.31095 0.33912 0.34885 0.35036 0.35169 Eigenvalues --- 0.35180 0.35185 0.35190 0.35197 0.35232 Eigenvalues --- 0.35250 0.35481 0.38295 0.41879 0.41911 Eigenvalues --- 0.42001 0.43353 0.45487 0.45602 0.45813 Eigenvalues --- 0.46064 0.46239 0.46368 0.46592 0.47239 Eigenvalues --- 0.48029 0.52064 0.88633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.12809447D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89477 1.30330 -2.87042 1.54069 0.13167 Iteration 1 RMS(Cart)= 0.01076743 RMS(Int)= 0.00003106 Iteration 2 RMS(Cart)= 0.00005132 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92167 0.00003 0.00005 0.00007 0.00012 2.92179 R2 2.88011 0.00000 0.00012 -0.00006 0.00006 2.88017 R3 2.68148 -0.00001 -0.00005 -0.00004 -0.00009 2.68139 R4 2.07807 0.00001 -0.00010 0.00000 -0.00010 2.07797 R5 2.83428 -0.00003 -0.00019 0.00009 -0.00010 2.83418 R6 2.30165 0.00003 0.00011 -0.00007 0.00004 2.30169 R7 2.65212 0.00003 0.00002 0.00007 0.00009 2.65221 R8 2.65562 0.00000 0.00006 0.00001 0.00007 2.65569 R9 2.63593 0.00000 0.00006 -0.00004 0.00002 2.63595 R10 2.04923 -0.00002 0.00001 -0.00001 0.00000 2.04923 R11 2.63704 -0.00001 -0.00006 0.00001 -0.00004 2.63700 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.64208 0.00000 0.00004 -0.00003 0.00001 2.64209 R14 2.05379 0.00000 0.00000 0.00000 0.00000 2.05379 R15 2.62788 0.00000 -0.00004 -0.00001 -0.00005 2.62783 R16 2.05342 0.00000 0.00000 0.00001 0.00001 2.05342 R17 2.05018 -0.00001 -0.00002 0.00000 -0.00002 2.05016 R18 2.64336 0.00000 -0.00006 0.00001 -0.00005 2.64331 R19 2.65125 0.00000 0.00001 -0.00002 -0.00001 2.65124 R20 2.63912 0.00000 0.00001 -0.00002 -0.00001 2.63912 R21 2.05629 0.00000 -0.00003 0.00000 -0.00003 2.05626 R22 2.63643 0.00000 0.00000 0.00001 0.00001 2.63644 R23 2.05372 0.00000 0.00000 0.00000 0.00001 2.05372 R24 2.64186 0.00000 0.00001 -0.00001 0.00000 2.64186 R25 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R26 2.63322 0.00000 -0.00001 0.00001 0.00000 2.63321 R27 2.05373 0.00000 0.00000 0.00000 0.00000 2.05374 R28 2.05222 0.00000 -0.00003 0.00000 -0.00003 2.05219 R29 1.83333 -0.00004 0.00000 -0.00007 -0.00006 1.83326 A1 1.91538 0.00000 -0.00096 0.00003 -0.00093 1.91445 A2 1.85662 -0.00003 -0.00011 0.00003 -0.00008 1.85655 A3 1.91029 0.00001 0.00071 -0.00001 0.00071 1.91100 A4 1.95502 0.00002 0.00037 0.00005 0.00043 1.95545 A5 1.90082 -0.00001 -0.00006 -0.00008 -0.00014 1.90068 A6 1.92513 0.00001 0.00005 -0.00003 0.00002 1.92515 A7 2.08986 0.00004 0.00034 -0.00002 0.00031 2.09017 A8 2.08345 -0.00002 -0.00034 0.00010 -0.00024 2.08321 A9 2.10927 -0.00002 -0.00004 -0.00008 -0.00012 2.10915 A10 2.16557 0.00002 0.00013 0.00017 0.00031 2.16588 A11 2.04340 0.00000 -0.00009 -0.00008 -0.00017 2.04323 A12 2.07421 -0.00002 -0.00004 -0.00010 -0.00014 2.07407 A13 2.10216 0.00001 0.00003 0.00004 0.00007 2.10223 A14 2.10799 -0.00001 0.00009 0.00001 0.00010 2.10809 A15 2.07303 0.00000 -0.00012 -0.00005 -0.00017 2.07286 A16 2.09697 -0.00001 -0.00001 0.00000 -0.00001 2.09696 A17 2.08971 0.00001 0.00001 0.00001 0.00002 2.08974 A18 2.09650 0.00000 0.00000 -0.00001 -0.00002 2.09649 A19 2.09227 0.00000 -0.00001 -0.00001 -0.00002 2.09225 A20 2.09470 0.00000 0.00002 0.00002 0.00004 2.09474 A21 2.09621 0.00000 -0.00001 -0.00001 -0.00002 2.09619 A22 2.09416 0.00001 0.00003 0.00000 0.00003 2.09419 A23 2.09597 -0.00001 -0.00002 -0.00001 -0.00003 2.09595 A24 2.09305 0.00000 -0.00001 0.00001 0.00000 2.09305 A25 2.10660 0.00000 0.00000 0.00006 0.00006 2.10667 A26 2.06022 -0.00001 -0.00007 -0.00005 -0.00012 2.06010 A27 2.11636 0.00001 0.00006 -0.00001 0.00005 2.11642 A28 2.12025 0.00001 0.00028 -0.00004 0.00023 2.12048 A29 2.08174 -0.00001 -0.00028 0.00004 -0.00025 2.08150 A30 2.08079 0.00000 0.00005 0.00001 0.00005 2.08084 A31 2.10358 0.00000 -0.00005 -0.00001 -0.00006 2.10352 A32 2.09013 0.00000 0.00011 0.00001 0.00013 2.09026 A33 2.08943 0.00000 -0.00006 -0.00001 -0.00007 2.08936 A34 2.09382 0.00000 0.00005 0.00000 0.00006 2.09388 A35 2.09167 0.00000 -0.00004 -0.00001 -0.00005 2.09162 A36 2.09767 0.00000 -0.00001 0.00000 -0.00001 2.09767 A37 2.09110 0.00000 -0.00003 0.00000 -0.00003 2.09106 A38 2.09582 0.00000 0.00002 0.00000 0.00001 2.09583 A39 2.09627 0.00000 0.00002 0.00001 0.00002 2.09629 A40 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A41 2.09478 0.00000 0.00000 0.00001 0.00002 2.09480 A42 2.08999 0.00000 0.00000 -0.00002 -0.00001 2.08998 A43 2.09865 0.00000 -0.00001 0.00000 -0.00001 2.09864 A44 2.07567 0.00000 -0.00013 -0.00001 -0.00014 2.07553 A45 2.10887 0.00000 0.00014 0.00001 0.00015 2.10902 A46 1.86297 0.00004 -0.00004 0.00024 0.00021 1.86318 D1 1.47815 0.00000 0.00197 -0.00012 0.00185 1.48000 D2 -1.62633 0.00000 0.00329 0.00005 0.00334 -1.62298 D3 -2.68672 0.00000 0.00181 -0.00002 0.00179 -2.68493 D4 0.49199 0.00001 0.00313 0.00015 0.00328 0.49527 D5 -0.60692 0.00000 0.00219 -0.00003 0.00216 -0.60476 D6 2.57179 0.00001 0.00351 0.00013 0.00364 2.57544 D7 -2.07033 -0.00001 0.00740 0.00043 0.00784 -2.06249 D8 1.10216 -0.00001 0.00595 0.00059 0.00655 1.10871 D9 2.15477 0.00001 0.00793 0.00034 0.00827 2.16304 D10 -0.95593 0.00002 0.00648 0.00050 0.00698 -0.94894 D11 0.02053 0.00000 0.00766 0.00039 0.00805 0.02859 D12 -3.09016 0.00000 0.00621 0.00055 0.00677 -3.08340 D13 -2.91837 0.00000 -0.00030 -0.00052 -0.00082 -2.91919 D14 -0.82559 -0.00001 -0.00132 -0.00044 -0.00176 -0.82735 D15 1.29473 0.00000 -0.00111 -0.00052 -0.00163 1.29310 D16 0.06995 0.00001 0.00935 0.00140 0.01075 0.08070 D17 -3.07511 0.00001 0.00892 0.00137 0.01028 -3.06482 D18 -3.10932 0.00000 0.00800 0.00123 0.00923 -3.10008 D19 0.02881 0.00000 0.00757 0.00120 0.00877 0.03758 D20 3.14083 0.00000 -0.00028 -0.00003 -0.00031 3.14053 D21 -0.00417 0.00000 0.00079 0.00001 0.00080 -0.00337 D22 0.00277 0.00000 0.00016 0.00001 0.00017 0.00293 D23 3.14095 0.00000 0.00123 0.00004 0.00127 -3.14096 D24 -3.13927 0.00000 -0.00003 -0.00004 -0.00007 -3.13934 D25 0.00162 0.00000 0.00002 -0.00003 -0.00001 0.00162 D26 -0.00096 0.00000 -0.00044 -0.00007 -0.00051 -0.00147 D27 3.13994 0.00000 -0.00038 -0.00006 -0.00044 3.13949 D28 -0.00291 0.00000 0.00023 0.00005 0.00027 -0.00264 D29 3.14036 0.00000 0.00029 0.00009 0.00038 3.14073 D30 -3.14116 0.00000 -0.00082 0.00001 -0.00081 3.14121 D31 0.00211 0.00000 -0.00076 0.00005 -0.00071 0.00140 D32 0.00121 0.00000 -0.00034 -0.00004 -0.00037 0.00084 D33 -3.13973 0.00000 -0.00021 0.00000 -0.00021 -3.13994 D34 3.14112 0.00000 -0.00040 -0.00008 -0.00048 3.14064 D35 0.00017 0.00000 -0.00027 -0.00004 -0.00031 -0.00014 D36 0.00060 0.00000 0.00006 -0.00003 0.00003 0.00063 D37 -3.14114 0.00000 0.00014 -0.00005 0.00009 -3.14105 D38 3.14154 0.00000 -0.00007 -0.00007 -0.00014 3.14140 D39 -0.00020 0.00000 0.00001 -0.00009 -0.00007 -0.00027 D40 -0.00071 0.00000 0.00033 0.00009 0.00042 -0.00030 D41 -3.14158 0.00000 0.00027 0.00007 0.00035 -3.14124 D42 3.14102 0.00000 0.00025 0.00011 0.00036 3.14138 D43 0.00015 0.00000 0.00019 0.00009 0.00028 0.00044 D44 -3.11772 0.00000 -0.00119 0.00016 -0.00104 -3.11876 D45 0.01461 0.00000 -0.00120 0.00025 -0.00094 0.01366 D46 -0.00701 0.00000 0.00025 0.00000 0.00025 -0.00677 D47 3.12532 0.00000 0.00025 0.00009 0.00034 3.12566 D48 3.11623 0.00000 0.00109 -0.00014 0.00096 3.11719 D49 -0.02600 0.00000 0.00093 -0.00012 0.00081 -0.02520 D50 0.00483 0.00000 -0.00033 0.00002 -0.00031 0.00453 D51 -3.13741 0.00000 -0.00049 0.00003 -0.00045 -3.13786 D52 0.00372 0.00000 -0.00004 -0.00001 -0.00006 0.00366 D53 3.13896 0.00000 0.00001 -0.00002 -0.00001 3.13895 D54 -3.12862 0.00000 -0.00004 -0.00011 -0.00015 -3.12877 D55 0.00662 0.00000 0.00002 -0.00012 -0.00011 0.00652 D56 0.00181 0.00000 -0.00009 0.00002 -0.00007 0.00173 D57 3.14032 0.00000 0.00003 -0.00003 0.00000 3.14031 D58 -3.13341 0.00000 -0.00015 0.00003 -0.00012 -3.13353 D59 0.00510 0.00000 -0.00003 -0.00002 -0.00005 0.00505 D60 -0.00397 0.00000 0.00001 0.00000 0.00001 -0.00396 D61 3.14029 0.00000 0.00006 0.00000 0.00006 3.14035 D62 3.14071 0.00000 -0.00010 0.00005 -0.00006 3.14065 D63 0.00179 0.00000 -0.00006 0.00005 -0.00002 0.00177 D64 0.00063 0.00000 0.00020 -0.00002 0.00018 0.00081 D65 -3.14031 0.00000 0.00036 -0.00003 0.00033 -3.13998 D66 3.13955 0.00000 0.00015 -0.00002 0.00014 3.13969 D67 -0.00138 0.00000 0.00032 -0.00003 0.00029 -0.00109 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.048278 0.001800 NO RMS Displacement 0.010770 0.001200 NO Predicted change in Energy=-3.168432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097436 -0.060277 0.022273 2 6 0 0.063256 -0.142742 1.565838 3 6 0 1.333514 0.012688 2.347909 4 6 0 2.576163 0.326537 1.775980 5 6 0 3.710947 0.454317 2.577008 6 6 0 3.618217 0.273589 3.957584 7 6 0 2.384818 -0.037214 4.538021 8 6 0 1.253705 -0.166376 3.739499 9 1 0 0.286440 -0.406660 4.168059 10 1 0 2.308578 -0.178179 5.612762 11 1 0 4.503400 0.375151 4.579927 12 1 0 4.667292 0.696820 2.121886 13 1 0 2.673724 0.472030 0.705816 14 8 0 -0.992066 -0.374023 2.128270 15 6 0 0.453470 -1.424284 -0.557098 16 6 0 1.610704 -1.614970 -1.319357 17 6 0 1.903345 -2.867501 -1.863330 18 6 0 1.035737 -3.939316 -1.651457 19 6 0 -0.125937 -3.754249 -0.896008 20 6 0 -0.416776 -2.505257 -0.350941 21 1 0 -1.315559 -2.350810 0.238696 22 1 0 -0.804810 -4.586479 -0.729761 23 1 0 1.261073 -4.914459 -2.074899 24 1 0 2.804292 -3.002614 -2.455896 25 1 0 2.284172 -0.779023 -1.497267 26 8 0 -1.192038 0.370601 -0.383892 27 1 0 -1.244849 0.229943 -1.342308 28 1 0 0.859148 0.668961 -0.289432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546144 0.000000 3 C 2.634729 1.499783 0.000000 4 C 3.060915 2.564972 1.403488 0.000000 5 C 4.455215 3.832048 2.428931 1.394887 0.000000 6 C 5.290940 4.304827 2.806954 2.418280 1.395440 7 C 5.062077 3.772884 2.429880 2.792454 2.417808 8 C 3.894353 2.478413 1.405331 2.418112 2.788312 9 H 4.164522 2.625075 2.141300 3.391526 3.872980 10 H 6.013037 4.628209 3.412688 3.879077 3.403306 11 H 6.354080 5.391459 3.893772 3.402753 2.155443 12 H 5.085780 4.712876 3.410747 2.151647 1.086527 13 H 2.718058 2.816402 2.168784 1.084406 2.139510 14 O 2.391794 1.218001 2.367723 3.653375 4.796441 15 C 1.524122 2.510273 3.358338 3.607554 4.895193 16 C 2.550887 3.589763 4.021809 3.779242 4.886167 17 C 3.833708 4.750729 5.133686 4.888675 5.832538 18 C 4.327671 5.070570 5.630448 5.684870 6.658880 19 C 3.812947 4.374867 5.181005 5.576170 6.670498 20 C 2.526189 3.079927 4.085016 4.636867 5.862598 21 H 2.699988 2.921986 4.129467 4.967588 6.213067 22 H 4.676122 5.076427 5.932691 6.468960 7.532357 23 H 5.414358 6.120377 6.621424 6.635267 7.514377 24 H 4.703801 5.645041 5.859333 5.389255 6.172724 25 H 2.758154 3.836656 4.039299 3.467228 4.489602 26 O 1.418932 2.375022 3.737546 4.343538 5.728280 27 H 1.935985 3.210505 4.506979 4.932867 6.322286 28 H 1.099615 2.175852 2.758855 2.707640 4.049112 6 7 8 9 10 6 C 0.000000 7 C 1.398135 0.000000 8 C 2.414963 1.390588 0.000000 9 H 3.407019 2.162534 1.084897 0.000000 10 H 2.158439 1.086624 2.149886 2.495679 0.000000 11 H 1.086818 2.158748 3.400013 4.308552 2.488004 12 H 2.156263 3.403851 3.874836 4.959472 4.302948 13 H 3.391967 3.876672 3.409875 4.296317 4.963287 14 O 5.002050 4.162173 2.771762 2.407567 4.803570 15 C 5.768947 5.622660 4.547907 4.836379 6.562116 16 C 5.953391 6.115344 5.274267 5.772817 7.113766 17 C 6.833028 7.015670 6.253783 6.711764 7.955414 18 C 7.475234 7.440165 6.583692 6.848933 8.278596 19 C 7.334816 7.046198 6.021974 6.084503 7.815320 20 C 6.524304 6.151594 4.999257 5.031896 6.957629 21 H 6.712656 6.126150 4.860915 4.667549 6.836321 22 H 8.071842 7.656308 6.614309 6.530724 8.327898 23 H 8.298363 8.293433 7.506768 7.761745 9.090090 24 H 7.247669 7.608182 6.987953 7.546876 8.563084 25 H 5.713411 6.081538 5.372236 6.018763 7.135413 26 O 6.480461 6.097986 4.824143 4.848741 6.965294 27 H 7.193065 6.915499 5.676672 5.754498 7.820895 28 H 5.079953 5.111815 4.133491 4.621058 6.136317 11 12 13 14 15 11 H 0.000000 12 H 2.484410 0.000000 13 H 4.285538 2.455626 0.000000 14 O 6.063995 5.759782 4.022089 0.000000 15 C 6.784462 5.425157 3.181270 3.225497 0.000000 16 C 6.865116 5.150656 3.096273 4.494496 1.398781 17 C 7.667505 6.018782 4.283277 5.525732 2.427190 18 C 8.334835 6.994289 5.263052 5.577603 2.803934 19 C 8.274574 7.203801 5.316518 4.617615 2.424729 20 C 7.537794 6.497378 4.419520 3.319580 1.402973 21 H 7.754833 6.973447 4.909277 2.753694 2.149699 22 H 8.999314 8.123364 6.304728 5.093938 3.407721 23 H 9.098317 7.791135 6.224325 6.584743 3.890664 24 H 7.987432 6.173546 4.699641 6.506644 3.409241 25 H 6.571862 4.577733 2.563291 4.903294 2.156791 26 O 7.554967 6.380995 4.017694 2.627815 2.441170 27 H 8.254473 6.868190 4.428164 3.531796 2.497460 28 H 6.089134 4.507460 2.078938 3.218710 2.148928 16 17 18 19 20 16 C 0.000000 17 C 1.396560 0.000000 18 C 2.417326 1.395142 0.000000 19 C 2.787769 2.416612 1.398013 0.000000 20 C 2.416840 2.793117 2.420261 1.393437 0.000000 21 H 3.395880 3.879023 3.409490 2.161572 1.085972 22 H 3.874558 3.402053 2.157767 1.086791 2.150712 23 H 3.402898 2.155762 1.086730 2.158626 3.404624 24 H 2.154514 1.086783 2.156924 3.403593 3.879882 25 H 1.088127 2.154245 3.401444 3.875836 3.404272 26 O 3.559909 4.717567 5.014488 4.291063 2.978704 27 H 3.399767 4.447105 4.762286 4.162322 3.024869 28 H 2.615707 4.009247 4.808588 4.571992 3.421612 21 22 23 24 25 21 H 0.000000 22 H 2.489375 0.000000 23 H 4.308602 2.486934 0.000000 24 H 4.965767 4.302765 2.486329 0.000000 25 H 4.294432 4.962620 4.299095 2.476662 0.000000 26 O 2.794450 4.984197 6.067052 5.625161 3.826915 27 H 3.027352 4.875117 5.768987 5.299533 3.673693 28 H 3.758629 5.530126 5.875714 4.685896 2.363518 26 27 28 26 O 0.000000 27 H 0.970121 0.000000 28 H 2.074923 2.393343 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643845 1.056351 -1.016033 2 6 0 0.543714 1.308113 -0.058494 3 6 0 1.687740 0.339032 -0.020560 4 6 0 1.811788 -0.765686 -0.877291 5 6 0 2.910628 -1.618916 -0.776002 6 6 0 3.899377 -1.377920 0.178748 7 6 0 3.786845 -0.279068 1.035861 8 6 0 2.690622 0.570702 0.936264 9 1 0 2.582660 1.429418 1.590445 10 1 0 4.555021 -0.087877 1.780241 11 1 0 4.755434 -2.043165 0.254841 12 1 0 2.994548 -2.471186 -1.444681 13 1 0 1.056879 -0.973810 -1.627447 14 8 0 0.517055 2.272258 0.685307 15 6 0 -1.646603 0.118100 -0.354893 16 6 0 -1.949547 -1.132173 -0.904102 17 6 0 -2.891850 -1.964483 -0.296070 18 6 0 -3.542237 -1.548623 0.866030 19 6 0 -3.249025 -0.297562 1.416768 20 6 0 -2.306934 0.531940 0.811741 21 1 0 -2.070486 1.505012 1.231929 22 1 0 -3.754443 0.030360 2.321276 23 1 0 -4.276672 -2.194327 1.340008 24 1 0 -3.120529 -2.932639 -0.733652 25 1 0 -1.453568 -1.455664 -1.816998 26 8 0 -1.208542 2.327662 -1.295768 27 1 0 -2.064587 2.165625 -1.722459 28 1 0 -0.276395 0.590052 -1.941614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8829441 0.3469683 0.2993280 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.1102076443 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000641 0.000640 -0.000778 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.145494879 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0095 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 -0.000015931 -0.000003125 -0.000015504 2 6 0.000001836 0.000003546 0.000011449 3 6 -0.000012512 -0.000003161 -0.000004820 4 6 0.000013524 0.000003255 0.000001926 5 6 -0.000001353 0.000003018 -0.000010479 6 6 0.000003367 0.000001751 -0.000001966 7 6 0.000006639 0.000001848 -0.000002772 8 6 0.000008402 -0.000000954 0.000002650 9 1 0.000005735 -0.000001805 0.000000479 10 1 0.000008888 0.000000089 -0.000001796 11 1 0.000005436 0.000003721 -0.000005687 12 1 0.000000435 0.000004932 -0.000005392 13 1 -0.000003704 0.000001001 -0.000000567 14 8 -0.000002209 -0.000004342 0.000000631 15 6 -0.000013437 0.000001264 0.000004361 16 6 -0.000001055 0.000000656 -0.000004309 17 6 -0.000002265 0.000005184 -0.000000471 18 6 -0.000004977 -0.000001272 -0.000000598 19 6 0.000002632 -0.000005151 0.000000977 20 6 0.000004170 0.000000735 0.000002899 21 1 0.000000807 -0.000004334 0.000006048 22 1 0.000001365 -0.000002223 0.000003899 23 1 -0.000000167 0.000000656 -0.000000637 24 1 -0.000003773 0.000002843 -0.000003541 25 1 -0.000003730 0.000001530 -0.000000407 26 8 0.000011476 -0.000008975 0.000009141 27 1 -0.000005712 -0.000002299 0.000012847 28 1 -0.000003889 0.000001610 0.000001638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015931 RMS 0.000005551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019801 RMS 0.000002754 Search for a local minimum. Step number 17 out of a maximum of 152 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 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 4.00D-07 DEPred=-3.17D-07 R=-1.26D+00 Trust test=-1.26D+00 RLast= 2.79D-02 DXMaxT set to 7.73D-02 ITU= -1 -1 0 0 0 0 0 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00063 0.00216 0.00292 0.00688 0.01395 Eigenvalues --- 0.01733 0.02011 0.02081 0.02105 0.02107 Eigenvalues --- 0.02121 0.02125 0.02133 0.02138 0.02139 Eigenvalues --- 0.02145 0.02148 0.02149 0.02154 0.02160 Eigenvalues --- 0.02171 0.02215 0.03648 0.06558 0.07269 Eigenvalues --- 0.08098 0.13979 0.15644 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16050 0.16283 0.17263 0.19064 0.19398 Eigenvalues --- 0.21996 0.22005 0.22020 0.22141 0.23501 Eigenvalues --- 0.23852 0.25294 0.26068 0.27760 0.30182 Eigenvalues --- 0.30977 0.33887 0.34584 0.35028 0.35169 Eigenvalues --- 0.35180 0.35184 0.35190 0.35197 0.35233 Eigenvalues --- 0.35249 0.35484 0.37966 0.41880 0.41912 Eigenvalues --- 0.42008 0.43300 0.45427 0.45607 0.45803 Eigenvalues --- 0.45981 0.46212 0.46351 0.46562 0.47080 Eigenvalues --- 0.47507 0.51143 0.88614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.02776127D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91007 0.00258 0.09922 -0.26219 0.25033 Iteration 1 RMS(Cart)= 0.00294286 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92179 0.00000 0.00002 0.00001 0.00002 2.92181 R2 2.88017 0.00000 -0.00002 -0.00001 -0.00002 2.88015 R3 2.68139 -0.00002 0.00001 -0.00004 -0.00003 2.68137 R4 2.07797 0.00000 0.00004 0.00001 0.00005 2.07802 R5 2.83418 0.00000 -0.00003 -0.00001 -0.00004 2.83414 R6 2.30169 0.00000 0.00001 0.00000 0.00001 2.30170 R7 2.65221 0.00001 0.00000 0.00001 0.00001 2.65222 R8 2.65569 0.00000 -0.00001 0.00000 -0.00001 2.65568 R9 2.63595 0.00000 -0.00001 -0.00001 -0.00002 2.63594 R10 2.04923 0.00000 -0.00001 0.00000 -0.00001 2.04922 R11 2.63700 0.00000 0.00001 0.00000 0.00001 2.63701 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.64209 0.00000 0.00000 0.00000 -0.00001 2.64209 R14 2.05379 0.00000 0.00000 0.00000 0.00000 2.05379 R15 2.62783 0.00000 0.00001 0.00000 0.00001 2.62784 R16 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R17 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R18 2.64331 0.00000 0.00002 0.00001 0.00002 2.64333 R19 2.65124 0.00000 0.00001 -0.00001 0.00000 2.65123 R20 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R21 2.05626 0.00000 0.00001 0.00000 0.00001 2.05627 R22 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R23 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R24 2.64186 0.00000 0.00000 0.00000 0.00000 2.64186 R25 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R26 2.63321 0.00000 0.00000 0.00000 0.00001 2.63322 R27 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R28 2.05219 0.00000 0.00000 0.00000 0.00001 2.05220 R29 1.83326 -0.00001 -0.00001 -0.00001 -0.00002 1.83325 A1 1.91445 0.00000 0.00026 0.00000 0.00026 1.91472 A2 1.85655 -0.00001 -0.00005 -0.00003 -0.00007 1.85647 A3 1.91100 0.00000 -0.00018 0.00000 -0.00018 1.91082 A4 1.95545 0.00000 -0.00009 0.00001 -0.00007 1.95537 A5 1.90068 0.00000 0.00002 0.00000 0.00002 1.90070 A6 1.92515 0.00000 0.00003 0.00001 0.00004 1.92519 A7 2.09017 0.00001 -0.00004 0.00001 -0.00003 2.09014 A8 2.08321 -0.00001 0.00003 -0.00003 0.00001 2.08321 A9 2.10915 0.00000 0.00002 0.00001 0.00003 2.10919 A10 2.16588 0.00001 -0.00010 0.00001 -0.00009 2.16579 A11 2.04323 0.00000 0.00007 0.00000 0.00008 2.04331 A12 2.07407 -0.00001 0.00002 -0.00001 0.00001 2.07408 A13 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A14 2.10809 0.00000 -0.00006 -0.00001 -0.00007 2.10802 A15 2.07286 0.00000 0.00006 0.00000 0.00007 2.07293 A16 2.09696 0.00000 -0.00001 0.00000 -0.00001 2.09695 A17 2.08974 0.00000 0.00001 0.00000 0.00001 2.08975 A18 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A19 2.09225 0.00000 0.00001 0.00000 0.00001 2.09226 A20 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A21 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A22 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A23 2.09595 0.00000 -0.00001 0.00000 -0.00001 2.09594 A24 2.09305 0.00000 0.00000 0.00000 0.00001 2.09305 A25 2.10667 0.00000 -0.00002 0.00001 -0.00001 2.10665 A26 2.06010 0.00000 0.00002 -0.00001 0.00001 2.06011 A27 2.11642 0.00000 0.00000 0.00000 0.00001 2.11642 A28 2.12048 0.00000 -0.00006 -0.00002 -0.00008 2.12040 A29 2.08150 0.00001 0.00007 0.00002 0.00009 2.08159 A30 2.08084 0.00000 -0.00002 0.00000 -0.00002 2.08082 A31 2.10352 0.00000 0.00002 0.00000 0.00002 2.10354 A32 2.09026 0.00000 -0.00003 0.00000 -0.00002 2.09024 A33 2.08936 0.00000 0.00001 0.00000 0.00001 2.08937 A34 2.09388 0.00000 -0.00001 0.00000 -0.00001 2.09387 A35 2.09162 0.00000 0.00001 0.00000 0.00001 2.09163 A36 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A37 2.09106 0.00000 0.00001 0.00000 0.00000 2.09106 A38 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A39 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A40 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A41 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A42 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A43 2.09864 0.00000 0.00000 0.00001 0.00001 2.09865 A44 2.07553 0.00000 0.00003 0.00000 0.00003 2.07556 A45 2.10902 0.00000 -0.00003 -0.00001 -0.00004 2.10897 A46 1.86318 0.00000 0.00001 -0.00001 0.00000 1.86319 D1 1.48000 0.00000 -0.00022 -0.00023 -0.00045 1.47955 D2 -1.62298 0.00000 -0.00062 -0.00021 -0.00082 -1.62381 D3 -2.68493 0.00000 -0.00021 -0.00023 -0.00043 -2.68536 D4 0.49527 0.00000 -0.00060 -0.00021 -0.00081 0.49446 D5 -0.60476 0.00000 -0.00029 -0.00024 -0.00052 -0.60529 D6 2.57544 0.00000 -0.00068 -0.00021 -0.00090 2.57454 D7 -2.06249 0.00000 -0.00201 -0.00013 -0.00213 -2.06463 D8 1.10871 0.00000 -0.00167 -0.00018 -0.00185 1.10685 D9 2.16304 0.00000 -0.00206 -0.00011 -0.00217 2.16087 D10 -0.94894 0.00000 -0.00173 -0.00016 -0.00189 -0.95083 D11 0.02859 0.00000 -0.00206 -0.00012 -0.00218 0.02641 D12 -3.08340 0.00000 -0.00172 -0.00018 -0.00190 -3.08530 D13 -2.91919 0.00000 0.00024 -0.00026 -0.00002 -2.91921 D14 -0.82735 0.00000 0.00048 -0.00027 0.00021 -0.82714 D15 1.29310 0.00000 0.00046 -0.00025 0.00021 1.29331 D16 0.08070 0.00000 -0.00312 0.00018 -0.00294 0.07777 D17 -3.06482 0.00000 -0.00298 0.00016 -0.00282 -3.06764 D18 -3.10008 0.00000 -0.00272 0.00016 -0.00256 -3.10264 D19 0.03758 0.00000 -0.00257 0.00014 -0.00244 0.03514 D20 3.14053 0.00000 0.00010 -0.00003 0.00006 3.14059 D21 -0.00337 0.00000 -0.00023 -0.00002 -0.00025 -0.00362 D22 0.00293 0.00000 -0.00005 -0.00001 -0.00006 0.00287 D23 -3.14096 0.00000 -0.00038 0.00001 -0.00037 -3.14134 D24 -3.13934 0.00000 0.00002 0.00002 0.00004 -3.13931 D25 0.00162 0.00000 0.00000 0.00001 0.00002 0.00163 D26 -0.00147 0.00000 0.00015 0.00000 0.00015 -0.00132 D27 3.13949 0.00000 0.00014 -0.00001 0.00013 3.13962 D28 -0.00264 0.00000 -0.00008 0.00002 -0.00007 -0.00271 D29 3.14073 0.00000 -0.00011 0.00002 -0.00009 3.14065 D30 3.14121 0.00000 0.00024 0.00000 0.00024 3.14145 D31 0.00140 0.00000 0.00022 0.00000 0.00022 0.00162 D32 0.00084 0.00000 0.00011 -0.00001 0.00010 0.00094 D33 -3.13994 0.00000 0.00007 -0.00001 0.00007 -3.13987 D34 3.14064 0.00000 0.00014 -0.00001 0.00012 3.14077 D35 -0.00014 0.00000 0.00010 -0.00001 0.00009 -0.00005 D36 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00061 D37 -3.14105 0.00000 -0.00003 0.00000 -0.00004 -3.14109 D38 3.14140 0.00000 0.00003 -0.00001 0.00002 3.14143 D39 -0.00027 0.00000 0.00001 -0.00001 0.00000 -0.00027 D40 -0.00030 0.00000 -0.00012 0.00001 -0.00012 -0.00041 D41 -3.14124 0.00000 -0.00011 0.00002 -0.00009 -3.14133 D42 3.14138 0.00000 -0.00010 0.00001 -0.00009 3.14129 D43 0.00044 0.00000 -0.00009 0.00002 -0.00007 0.00037 D44 -3.11876 0.00000 0.00027 -0.00001 0.00025 -3.11851 D45 0.01366 0.00000 0.00024 0.00001 0.00025 0.01392 D46 -0.00677 0.00000 -0.00007 0.00004 -0.00003 -0.00679 D47 3.12566 0.00000 -0.00009 0.00007 -0.00002 3.12564 D48 3.11719 0.00000 -0.00024 0.00002 -0.00022 3.11697 D49 -0.02520 0.00000 -0.00021 0.00001 -0.00020 -0.02540 D50 0.00453 0.00000 0.00008 -0.00003 0.00005 0.00458 D51 -3.13786 0.00000 0.00012 -0.00004 0.00007 -3.13779 D52 0.00366 0.00000 0.00001 -0.00001 0.00000 0.00366 D53 3.13895 0.00000 0.00002 0.00000 0.00001 3.13896 D54 -3.12877 0.00000 0.00004 -0.00004 0.00000 -3.12877 D55 0.00652 0.00000 0.00004 -0.00003 0.00001 0.00652 D56 0.00173 0.00000 0.00003 -0.00003 0.00000 0.00173 D57 3.14031 0.00000 0.00002 0.00001 0.00003 3.14034 D58 -3.13353 0.00000 0.00002 -0.00003 -0.00001 -3.13354 D59 0.00505 0.00000 0.00002 0.00000 0.00002 0.00507 D60 -0.00396 0.00000 -0.00001 0.00003 0.00002 -0.00393 D61 3.14035 0.00000 -0.00002 0.00003 0.00001 3.14036 D62 3.14065 0.00000 0.00000 0.00000 -0.00001 3.14064 D63 0.00177 0.00000 -0.00002 0.00000 -0.00002 0.00175 D64 0.00081 0.00000 -0.00005 0.00000 -0.00005 0.00076 D65 -3.13998 0.00000 -0.00008 0.00001 -0.00007 -3.14005 D66 3.13969 0.00000 -0.00003 0.00000 -0.00003 3.13966 D67 -0.00109 0.00000 -0.00006 0.00001 -0.00006 -0.00115 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.013188 0.001800 NO RMS Displacement 0.002943 0.001200 NO Predicted change in Energy=-1.595692D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097250 -0.060348 0.022679 2 6 0 0.062887 -0.142939 1.566245 3 6 0 1.333094 0.012203 2.348421 4 6 0 2.576449 0.322559 1.776106 5 6 0 3.711221 0.450280 2.577146 6 6 0 3.617764 0.273056 3.958133 7 6 0 2.383677 -0.034292 4.538942 8 6 0 1.252583 -0.163503 3.740391 9 1 0 0.284807 -0.401227 4.169225 10 1 0 2.306895 -0.172552 5.613995 11 1 0 4.502930 0.374625 4.580500 12 1 0 4.668133 0.689977 2.121727 13 1 0 2.674543 0.465051 0.705595 14 8 0 -0.992612 -0.373691 2.128573 15 6 0 0.453706 -1.424052 -0.557114 16 6 0 1.609777 -1.613501 -1.321463 17 6 0 1.902739 -2.865681 -1.866069 18 6 0 1.036608 -3.938403 -1.652738 19 6 0 -0.123904 -3.754592 -0.895202 20 6 0 -0.415068 -2.505936 -0.349531 21 1 0 -1.313002 -2.352489 0.241663 22 1 0 -0.801622 -4.587533 -0.727807 23 1 0 1.262202 -4.913286 -2.076641 24 1 0 2.802770 -2.999822 -2.460246 25 1 0 2.282064 -0.776833 -1.500494 26 8 0 -1.192298 0.370229 -0.383519 27 1 0 -1.245010 0.229673 -1.341947 28 1 0 0.858814 0.669228 -0.288688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546155 0.000000 3 C 2.634700 1.499765 0.000000 4 C 3.060645 2.564902 1.403494 0.000000 5 C 4.454978 3.831994 2.428933 1.394879 0.000000 6 C 5.290838 4.304803 2.806944 2.418270 1.395445 7 C 5.062119 3.772903 2.429870 2.792448 2.417814 8 C 3.894460 2.478450 1.405325 2.418118 2.788328 9 H 4.164758 2.625160 2.141298 3.391534 3.872995 10 H 6.013146 4.628253 3.412682 3.879070 3.403308 11 H 6.353970 5.391436 3.893762 3.402743 2.155447 12 H 5.085465 4.712812 3.410755 2.151648 1.086527 13 H 2.717509 2.816224 2.168740 1.084399 2.139539 14 O 2.391813 1.218005 2.367733 3.653381 4.796478 15 C 1.524110 2.510507 3.358316 3.605636 4.893681 16 C 2.550831 3.590860 4.023370 3.778587 4.886145 17 C 3.833674 4.751753 5.135040 4.887147 5.831670 18 C 4.327671 5.071048 5.630672 5.681891 6.656277 19 C 3.812985 4.374659 5.180026 5.572338 6.666808 20 C 2.526245 3.079349 4.083630 4.633345 5.859259 21 H 2.700125 2.920564 4.126987 4.963691 6.209091 22 H 4.676174 5.075870 5.931084 6.464515 7.527817 23 H 5.414357 6.120880 6.621679 6.632117 7.511542 24 H 4.703751 5.646359 5.861358 5.388518 6.172829 25 H 2.758046 3.838158 4.041938 3.468636 4.491709 26 O 1.418918 2.374955 3.737550 4.343928 5.728564 27 H 1.935970 3.210454 4.506964 4.932994 6.322356 28 H 1.099640 2.175750 2.758797 2.708103 4.049342 6 7 8 9 10 6 C 0.000000 7 C 1.398131 0.000000 8 C 2.414969 1.390594 0.000000 9 H 3.407025 2.162542 1.084897 0.000000 10 H 2.158430 1.086624 2.149894 2.495695 0.000000 11 H 1.086819 2.158744 3.400017 4.308556 2.487988 12 H 2.156267 3.403855 3.874852 4.959488 4.302945 13 H 3.391981 3.876661 3.409845 4.296278 4.963275 14 O 5.002113 4.162259 2.771830 2.407658 4.803683 15 C 5.768786 5.623701 4.549258 4.838696 6.563776 16 C 5.955270 6.118591 5.277542 5.776920 7.117786 17 C 6.834787 7.019418 6.257545 6.716845 7.960380 18 C 7.475335 7.442686 6.586529 6.853618 8.282553 19 C 7.333272 7.046879 6.023235 6.087735 7.817252 20 C 6.522460 6.151354 4.999551 5.033763 6.958261 21 H 6.709552 6.124220 4.859525 4.667564 6.835037 22 H 8.069345 7.656159 6.614877 6.533483 8.329068 23 H 8.298512 8.296277 7.509886 7.766905 9.094604 24 H 7.250623 7.613057 6.992546 7.552663 8.569289 25 H 5.716902 6.085760 5.376140 6.022942 7.140149 26 O 6.480438 6.097692 4.823790 4.848139 6.964850 27 H 7.193003 6.915338 5.676506 5.754249 7.820674 28 H 5.079787 5.111375 4.133034 4.620426 6.135731 11 12 13 14 15 11 H 0.000000 12 H 2.484412 0.000000 13 H 4.285565 2.455692 0.000000 14 O 6.064067 5.759815 4.021987 0.000000 15 C 6.784286 5.422795 3.177304 3.226145 0.000000 16 C 6.867032 5.149282 3.092420 4.495809 1.398792 17 C 7.669343 6.016031 4.278191 5.527227 2.427211 18 C 8.334918 6.989740 5.256898 5.578819 2.803949 19 C 8.272928 7.198588 5.310296 4.618263 2.424737 20 C 7.535883 6.493066 4.414266 3.319792 1.402972 21 H 7.751627 6.968875 4.904516 2.752947 2.149721 22 H 8.996633 8.117276 6.298172 5.094295 3.407726 23 H 9.098452 7.786091 6.217881 6.586040 3.890678 24 H 7.990591 6.171603 4.695140 6.508360 3.409262 25 H 6.575453 4.578793 2.561863 4.904707 2.156791 26 O 7.554940 6.381469 4.018410 2.627526 2.441088 27 H 8.254405 6.868346 4.428400 3.531608 2.497279 28 H 6.088953 4.507930 2.080182 3.218479 2.148950 16 17 18 19 20 16 C 0.000000 17 C 1.396560 0.000000 18 C 2.417321 1.395144 0.000000 19 C 2.787763 2.416615 1.398012 0.000000 20 C 2.416835 2.793123 2.420263 1.393440 0.000000 21 H 3.395895 3.879033 3.409480 2.161553 1.085976 22 H 3.874551 3.402056 2.157767 1.086791 2.150712 23 H 3.402893 2.155762 1.086730 2.158624 3.404625 24 H 2.154518 1.086783 2.156927 3.403596 3.879887 25 H 1.088133 2.154256 3.401450 3.875836 3.404267 26 O 3.559009 4.716813 5.014305 4.291553 2.979525 27 H 3.398164 4.445700 4.761851 4.163030 3.026095 28 H 2.615611 4.009176 4.808587 4.572064 3.421716 21 22 23 24 25 21 H 0.000000 22 H 2.489338 0.000000 23 H 4.308583 2.486934 0.000000 24 H 4.965777 4.302769 2.486332 0.000000 25 H 4.294450 4.962620 4.299105 2.476679 0.000000 26 O 2.796178 4.985034 6.066857 5.624110 3.825516 27 H 3.029851 4.876395 5.768527 5.297618 3.671300 28 H 3.758833 5.530227 5.875709 4.685783 2.363304 26 27 28 26 O 0.000000 27 H 0.970113 0.000000 28 H 2.074959 2.393458 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643588 1.056386 -1.015907 2 6 0 0.544377 1.308122 -0.058847 3 6 0 1.687900 0.338485 -0.020704 4 6 0 1.809311 -0.768685 -0.874653 5 6 0 2.907779 -1.622387 -0.773426 6 6 0 3.898828 -1.379384 0.178434 7 6 0 3.788909 -0.278120 1.032780 8 6 0 2.692993 0.572073 0.933320 9 1 0 2.586994 1.432597 1.585442 10 1 0 4.558869 -0.085395 1.774918 11 1 0 4.754628 -2.044969 0.254447 12 1 0 2.989614 -2.476608 -1.439872 13 1 0 1.052432 -0.978459 -1.622351 14 8 0 0.518596 2.272937 0.684123 15 6 0 -1.646539 0.118537 -0.354513 16 6 0 -1.951778 -1.130639 -0.904975 17 6 0 -2.894428 -1.962522 -0.296896 18 6 0 -3.542876 -1.547325 0.866527 19 6 0 -3.247378 -0.297362 1.418533 20 6 0 -2.304958 0.531717 0.813434 21 1 0 -2.066819 1.503958 1.234598 22 1 0 -3.751274 0.030037 2.324079 23 1 0 -4.277556 -2.192702 1.340567 24 1 0 -3.124883 -2.929815 -0.735452 25 1 0 -1.457305 -1.453575 -1.818891 26 8 0 -1.208020 2.327787 -1.295696 27 1 0 -2.064251 2.165912 -1.722058 28 1 0 -0.276372 0.589847 -1.941489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8830200 0.3469868 0.2992829 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.1125642194 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 -0.000172 0.000216 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -691.145495055 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0095 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 -0.000007243 -0.000001369 -0.000002719 2 6 -0.000002449 -0.000002634 0.000006301 3 6 -0.000000326 -0.000000451 -0.000000944 4 6 0.000002874 0.000002202 -0.000000105 5 6 0.000000371 0.000002761 -0.000006904 6 6 0.000003265 0.000001915 -0.000003185 7 6 0.000005778 0.000000379 -0.000001901 8 6 0.000006135 -0.000000628 0.000001010 9 1 0.000005053 -0.000002064 0.000001494 10 1 0.000007940 0.000000323 -0.000001719 11 1 0.000005132 0.000003537 -0.000005861 12 1 -0.000000008 0.000004221 -0.000005892 13 1 -0.000001004 0.000003442 -0.000001025 14 8 0.000004230 -0.000002806 0.000003439 15 6 -0.000002154 -0.000000813 0.000005263 16 6 -0.000003024 0.000000010 -0.000001870 17 6 -0.000002333 0.000002911 -0.000001429 18 6 -0.000001802 -0.000000138 0.000001080 19 6 0.000000751 -0.000002012 0.000000953 20 6 -0.000000101 -0.000001022 0.000002025 21 1 0.000000498 -0.000003014 0.000004414 22 1 0.000001487 -0.000002190 0.000003288 23 1 -0.000000517 0.000000816 -0.000001112 24 1 -0.000003917 0.000002589 -0.000003542 25 1 -0.000005375 0.000001642 -0.000001907 26 8 0.000000331 -0.000004042 0.000005029 27 1 -0.000006882 -0.000002627 0.000005280 28 1 -0.000006709 -0.000000939 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007940 RMS 0.000003319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006606 RMS 0.000001314 Search for a local minimum. Step number 18 out of a maximum of 152 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 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.76D-07 DEPred=-1.60D-09 R= 1.10D+02 Trust test= 1.10D+02 RLast= 7.57D-03 DXMaxT set to 7.73D-02 ITU= 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00071 0.00226 0.00315 0.00683 0.01408 Eigenvalues --- 0.01733 0.02015 0.02080 0.02104 0.02107 Eigenvalues --- 0.02119 0.02124 0.02133 0.02137 0.02139 Eigenvalues --- 0.02145 0.02149 0.02149 0.02153 0.02160 Eigenvalues --- 0.02170 0.02209 0.03654 0.06530 0.07342 Eigenvalues --- 0.08103 0.13509 0.15619 0.15960 0.15998 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16008 Eigenvalues --- 0.16044 0.16162 0.17226 0.18874 0.19339 Eigenvalues --- 0.21997 0.22008 0.22020 0.22117 0.23460 Eigenvalues --- 0.23764 0.25298 0.25850 0.27751 0.30106 Eigenvalues --- 0.30973 0.33887 0.34746 0.35031 0.35169 Eigenvalues --- 0.35180 0.35184 0.35190 0.35197 0.35233 Eigenvalues --- 0.35251 0.35491 0.38197 0.41885 0.41914 Eigenvalues --- 0.42006 0.43288 0.45124 0.45468 0.45635 Eigenvalues --- 0.45784 0.46209 0.46309 0.46406 0.46690 Eigenvalues --- 0.47325 0.51015 0.88534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.66844581D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.95391 0.24749 -0.24407 0.04774 -0.00508 Iteration 1 RMS(Cart)= 0.00233469 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92181 0.00000 0.00000 0.00001 0.00001 2.92182 R2 2.88015 0.00000 0.00001 0.00000 0.00000 2.88015 R3 2.68137 0.00000 -0.00001 -0.00001 -0.00003 2.68134 R4 2.07802 0.00000 -0.00003 0.00000 -0.00003 2.07799 R5 2.83414 0.00000 0.00002 -0.00001 0.00002 2.83416 R6 2.30170 0.00000 -0.00001 0.00000 0.00000 2.30169 R7 2.65222 0.00000 0.00001 0.00000 0.00001 2.65223 R8 2.65568 0.00000 0.00001 0.00000 0.00001 2.65569 R9 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R10 2.04922 0.00000 0.00000 0.00000 0.00001 2.04922 R11 2.63701 0.00000 -0.00001 0.00000 0.00000 2.63701 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.64209 0.00000 0.00000 0.00000 0.00000 2.64208 R14 2.05379 0.00000 0.00000 0.00000 0.00000 2.05379 R15 2.62784 0.00000 -0.00001 0.00000 -0.00001 2.62783 R16 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R17 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R18 2.64333 0.00000 -0.00001 0.00000 -0.00001 2.64333 R19 2.65123 0.00000 0.00000 0.00000 -0.00001 2.65123 R20 2.63912 0.00000 0.00000 0.00000 -0.00001 2.63911 R21 2.05627 0.00000 -0.00001 0.00000 -0.00001 2.05626 R22 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R23 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R24 2.64186 0.00000 0.00000 0.00000 0.00000 2.64186 R25 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R26 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R27 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R28 2.05220 0.00000 0.00000 0.00000 0.00000 2.05219 R29 1.83325 0.00000 0.00000 0.00000 0.00000 1.83325 A1 1.91472 0.00000 -0.00021 0.00000 -0.00021 1.91451 A2 1.85647 0.00000 0.00003 0.00001 0.00003 1.85650 A3 1.91082 0.00000 0.00014 0.00000 0.00014 1.91096 A4 1.95537 0.00000 0.00007 0.00000 0.00008 1.95545 A5 1.90070 0.00000 -0.00001 -0.00001 -0.00001 1.90068 A6 1.92519 0.00000 -0.00003 0.00000 -0.00002 1.92517 A7 2.09014 0.00001 0.00004 0.00000 0.00004 2.09018 A8 2.08321 0.00000 -0.00003 0.00000 -0.00003 2.08318 A9 2.10919 0.00000 -0.00002 0.00000 -0.00002 2.10917 A10 2.16579 0.00001 0.00009 0.00000 0.00009 2.16588 A11 2.04331 0.00000 -0.00006 0.00000 -0.00006 2.04325 A12 2.07408 0.00000 -0.00003 0.00000 -0.00003 2.07405 A13 2.10224 0.00000 0.00001 0.00000 0.00001 2.10224 A14 2.10802 0.00000 0.00005 0.00000 0.00004 2.10806 A15 2.07293 0.00000 -0.00005 0.00000 -0.00005 2.07288 A16 2.09695 0.00000 0.00001 0.00000 0.00001 2.09695 A17 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A18 2.09649 0.00000 0.00000 0.00000 0.00000 2.09648 A19 2.09226 0.00000 -0.00001 0.00000 -0.00001 2.09225 A20 2.09474 0.00000 0.00001 0.00000 0.00001 2.09475 A21 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A22 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A23 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A24 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A25 2.10665 0.00000 0.00002 0.00000 0.00002 2.10667 A26 2.06011 0.00000 -0.00002 0.00000 -0.00002 2.06009 A27 2.11642 0.00000 0.00000 0.00000 0.00000 2.11642 A28 2.12040 0.00000 0.00005 -0.00001 0.00004 2.12044 A29 2.08159 0.00000 -0.00005 0.00001 -0.00005 2.08154 A30 2.08082 0.00000 0.00001 0.00000 0.00001 2.08083 A31 2.10354 0.00000 -0.00001 0.00000 -0.00001 2.10353 A32 2.09024 0.00000 0.00002 0.00000 0.00002 2.09025 A33 2.08937 0.00000 -0.00001 0.00000 -0.00001 2.08937 A34 2.09387 0.00000 0.00001 0.00000 0.00001 2.09388 A35 2.09163 0.00000 -0.00001 0.00000 0.00000 2.09162 A36 2.09767 0.00000 0.00000 0.00000 -0.00001 2.09767 A37 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A38 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A39 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A40 2.09841 0.00000 0.00000 0.00000 0.00000 2.09840 A41 2.09480 0.00000 0.00000 0.00000 0.00001 2.09480 A42 2.08998 0.00000 0.00000 0.00000 0.00000 2.08997 A43 2.09865 0.00000 0.00000 0.00000 0.00000 2.09865 A44 2.07556 0.00000 -0.00002 0.00000 -0.00002 2.07554 A45 2.10897 0.00000 0.00003 0.00000 0.00002 2.10900 A46 1.86319 0.00000 0.00002 0.00000 0.00001 1.86320 D1 1.47955 0.00000 0.00027 -0.00003 0.00023 1.47979 D2 -1.62381 0.00000 0.00060 -0.00003 0.00057 -1.62324 D3 -2.68536 0.00000 0.00026 -0.00003 0.00023 -2.68514 D4 0.49446 0.00000 0.00059 -0.00003 0.00056 0.49502 D5 -0.60529 0.00000 0.00032 -0.00002 0.00029 -0.60499 D6 2.57454 0.00000 0.00065 -0.00002 0.00063 2.57517 D7 -2.06463 0.00000 0.00157 0.00001 0.00158 -2.06305 D8 1.10685 0.00000 0.00133 0.00001 0.00134 1.10819 D9 2.16087 0.00000 0.00162 0.00000 0.00162 2.16250 D10 -0.95083 0.00000 0.00138 0.00001 0.00139 -0.94944 D11 0.02641 0.00000 0.00161 0.00000 0.00162 0.02802 D12 -3.08530 0.00000 0.00137 0.00001 0.00138 -3.08392 D13 -2.91921 0.00000 0.00003 0.00002 0.00005 -2.91916 D14 -0.82714 0.00000 -0.00016 0.00002 -0.00014 -0.82727 D15 1.29331 0.00000 -0.00014 0.00002 -0.00012 1.29319 D16 0.07777 0.00000 0.00246 0.00005 0.00251 0.08028 D17 -3.06764 0.00000 0.00236 0.00005 0.00242 -3.06522 D18 -3.10264 0.00000 0.00212 0.00005 0.00217 -3.10047 D19 0.03514 0.00000 0.00202 0.00005 0.00207 0.03722 D20 3.14059 0.00000 -0.00005 -0.00001 -0.00006 3.14053 D21 -0.00362 0.00000 0.00020 0.00000 0.00021 -0.00341 D22 0.00287 0.00000 0.00005 -0.00001 0.00004 0.00291 D23 -3.14134 0.00000 0.00030 0.00000 0.00031 -3.14103 D24 -3.13931 0.00000 -0.00003 0.00000 -0.00003 -3.13934 D25 0.00163 0.00000 -0.00001 0.00000 -0.00002 0.00162 D26 -0.00132 0.00000 -0.00012 0.00000 -0.00012 -0.00144 D27 3.13962 0.00000 -0.00011 0.00000 -0.00011 3.13951 D28 -0.00271 0.00000 0.00006 0.00000 0.00007 -0.00264 D29 3.14065 0.00000 0.00008 0.00000 0.00009 3.14073 D30 3.14145 0.00000 -0.00019 0.00000 -0.00020 3.14125 D31 0.00162 0.00000 -0.00017 -0.00001 -0.00017 0.00144 D32 0.00094 0.00000 -0.00009 0.00000 -0.00009 0.00085 D33 -3.13987 0.00000 -0.00005 -0.00001 -0.00006 -3.13993 D34 3.14077 0.00000 -0.00011 0.00000 -0.00011 3.14065 D35 -0.00005 0.00000 -0.00007 0.00000 -0.00008 -0.00013 D36 0.00061 0.00000 0.00001 0.00000 0.00001 0.00062 D37 -3.14109 0.00000 0.00003 0.00000 0.00002 -3.14106 D38 3.14143 0.00000 -0.00003 0.00000 -0.00003 3.14140 D39 -0.00027 0.00000 -0.00002 0.00000 -0.00001 -0.00028 D40 -0.00041 0.00000 0.00010 0.00000 0.00010 -0.00031 D41 -3.14133 0.00000 0.00008 0.00001 0.00009 -3.14125 D42 3.14129 0.00000 0.00008 0.00000 0.00008 3.14137 D43 0.00037 0.00000 0.00006 0.00001 0.00007 0.00044 D44 -3.11851 0.00000 -0.00018 0.00000 -0.00019 -3.11870 D45 0.01392 0.00000 -0.00016 0.00001 -0.00016 0.01376 D46 -0.00679 0.00000 0.00006 -0.00001 0.00005 -0.00674 D47 3.12564 0.00000 0.00008 0.00000 0.00008 3.12572 D48 3.11697 0.00000 0.00017 0.00000 0.00017 3.11714 D49 -0.02540 0.00000 0.00015 0.00000 0.00014 -0.02526 D50 0.00458 0.00000 -0.00007 0.00000 -0.00006 0.00451 D51 -3.13779 0.00000 -0.00009 0.00000 -0.00009 -3.13788 D52 0.00366 0.00000 -0.00001 0.00001 0.00000 0.00366 D53 3.13896 0.00000 -0.00001 0.00000 -0.00001 3.13895 D54 -3.12877 0.00000 -0.00003 0.00000 -0.00004 -3.12881 D55 0.00652 0.00000 -0.00003 -0.00001 -0.00004 0.00648 D56 0.00173 0.00000 -0.00002 0.00000 -0.00002 0.00171 D57 3.14034 0.00000 -0.00001 -0.00001 -0.00002 3.14032 D58 -3.13354 0.00000 -0.00002 0.00000 -0.00002 -3.13356 D59 0.00507 0.00000 -0.00001 0.00000 -0.00002 0.00506 D60 -0.00393 0.00000 0.00001 0.00000 0.00001 -0.00393 D61 3.14036 0.00000 0.00002 0.00000 0.00002 3.14038 D62 3.14064 0.00000 0.00000 0.00001 0.00001 3.14065 D63 0.00175 0.00000 0.00001 0.00001 0.00002 0.00177 D64 0.00076 0.00000 0.00004 0.00000 0.00004 0.00079 D65 -3.14005 0.00000 0.00006 0.00000 0.00006 -3.13998 D66 3.13966 0.00000 0.00003 0.00000 0.00002 3.13968 D67 -0.00115 0.00000 0.00005 0.00000 0.00005 -0.00110 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.010825 0.001800 NO RMS Displacement 0.002335 0.001200 NO Predicted change in Energy=-9.061640D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097388 -0.060220 0.022264 2 6 0 0.063153 -0.142616 1.565846 3 6 0 1.333397 0.012644 2.347954 4 6 0 2.576222 0.325796 1.775997 5 6 0 3.710994 0.453462 2.577048 6 6 0 3.618095 0.273319 3.957694 7 6 0 2.384540 -0.036799 4.538161 8 6 0 1.253437 -0.165859 3.739608 9 1 0 0.286051 -0.405624 4.168186 10 1 0 2.308177 -0.177317 5.612951 11 1 0 4.503268 0.374800 4.580064 12 1 0 4.667467 0.695421 2.121905 13 1 0 2.673903 0.470779 0.705779 14 8 0 -0.992244 -0.373668 2.128239 15 6 0 0.453517 -1.424192 -0.557108 16 6 0 1.610459 -1.614612 -1.319889 17 6 0 1.903186 -2.867088 -1.863934 18 6 0 1.035962 -3.939130 -1.651611 19 6 0 -0.125399 -3.754343 -0.895618 20 6 0 -0.416327 -2.505396 -0.350486 21 1 0 -1.314879 -2.351181 0.239565 22 1 0 -0.803965 -4.586748 -0.728993 23 1 0 1.261372 -4.914234 -2.075102 24 1 0 2.803901 -3.001992 -2.456902 25 1 0 2.283638 -0.778498 -1.498118 26 8 0 -1.192082 0.370569 -0.383906 27 1 0 -1.244910 0.229857 -1.342304 28 1 0 0.859076 0.669072 -0.289407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546159 0.000000 3 C 2.634742 1.499773 0.000000 4 C 3.060916 2.564974 1.403500 0.000000 5 C 4.455214 3.832047 2.428944 1.394879 0.000000 6 C 5.290957 4.304828 2.806965 2.418274 1.395444 7 C 5.062108 3.772889 2.429887 2.792447 2.417808 8 C 3.894388 2.478418 1.405332 2.418109 2.788313 9 H 4.164561 2.625077 2.141291 3.391522 3.872981 10 H 6.013076 4.628218 3.412695 3.879070 3.403305 11 H 6.354098 5.391461 3.893783 3.402748 2.155449 12 H 5.085775 4.712878 3.410763 2.151646 1.086526 13 H 2.718011 2.816379 2.168775 1.084403 2.139511 14 O 2.391794 1.218003 2.367724 3.653392 4.796459 15 C 1.524112 2.510330 3.358285 3.607176 4.894862 16 C 2.550860 3.590041 4.022163 3.779205 4.886235 17 C 3.833687 4.750986 5.133957 4.888414 5.832370 18 C 4.327669 5.070691 5.630409 5.684232 6.658244 19 C 3.812963 4.374807 5.180641 5.575287 6.669554 20 C 2.526209 3.079767 4.084561 4.636047 5.861747 21 H 2.700041 2.921602 4.128721 4.966638 6.212024 22 H 4.676140 5.076268 5.932144 6.467900 7.531168 23 H 5.414356 6.120504 6.621384 6.634584 7.513674 24 H 4.703774 5.645373 5.859782 5.389197 6.172814 25 H 2.758110 3.837028 4.039942 3.467694 4.490217 26 O 1.418903 2.374975 3.737541 4.343650 5.728374 27 H 1.935964 3.210468 4.506979 4.932957 6.322366 28 H 1.099624 2.175844 2.758905 2.707827 4.049258 6 7 8 9 10 6 C 0.000000 7 C 1.398131 0.000000 8 C 2.414963 1.390589 0.000000 9 H 3.407020 2.162538 1.084897 0.000000 10 H 2.158433 1.086624 2.149889 2.495689 0.000000 11 H 1.086819 2.158744 3.400012 4.308552 2.487994 12 H 2.156263 3.403849 3.874838 4.959473 4.302943 13 H 3.391967 3.876663 3.409862 4.296299 4.963278 14 O 5.002071 4.162196 2.771782 2.407580 4.803598 15 C 5.768842 5.622764 4.548081 4.836727 6.562324 16 C 5.953802 6.115998 5.274927 5.773618 7.114555 17 C 6.833331 7.016342 6.254478 6.712705 7.956299 18 C 7.475054 7.440439 6.584080 6.849677 8.279108 19 C 7.334197 7.045984 6.021937 6.084844 7.815298 20 C 6.523667 6.151235 4.999041 5.031976 6.957403 21 H 6.711685 6.125357 4.860266 4.667144 6.835606 22 H 8.070929 7.655816 6.614043 6.530873 8.327591 23 H 8.298160 8.293739 7.507195 7.762567 9.090673 24 H 7.248283 7.609148 6.988871 7.548012 8.564289 25 H 5.714278 6.082512 5.373120 6.019667 7.136478 26 O 6.480489 6.097943 4.824073 4.848597 6.965220 27 H 7.193100 6.915482 5.676633 5.754406 7.820857 28 H 5.080027 5.111820 4.133472 4.620981 6.136294 11 12 13 14 15 11 H 0.000000 12 H 2.484412 0.000000 13 H 4.285542 2.455641 0.000000 14 O 6.064016 5.759802 4.022079 0.000000 15 C 6.784349 5.424689 3.180553 3.225665 0.000000 16 C 6.865533 5.150485 3.095658 4.494840 1.398788 17 C 7.667814 6.018275 4.282381 5.526130 2.427197 18 C 8.334625 6.993305 5.261885 5.577940 2.803942 19 C 8.273903 7.202598 5.315282 4.617803 2.424734 20 C 7.537126 6.496376 4.418465 3.319643 1.402969 21 H 7.753821 6.972335 4.908279 2.753497 2.149702 22 H 8.998321 8.121915 6.303390 5.094043 3.407722 23 H 9.098076 7.790030 6.223094 6.585105 3.890672 24 H 7.988082 6.173266 4.698892 6.507098 3.409248 25 H 6.572758 4.578170 2.563232 4.903647 2.156795 26 O 7.555000 6.381138 4.017872 2.627679 2.441139 27 H 8.254514 6.868312 4.428294 3.531679 2.497411 28 H 6.089210 4.507656 2.079258 3.218649 2.148929 16 17 18 19 20 16 C 0.000000 17 C 1.396557 0.000000 18 C 2.417327 1.395146 0.000000 19 C 2.787769 2.416612 1.398010 0.000000 20 C 2.416836 2.793114 2.420260 1.393440 0.000000 21 H 3.395884 3.879022 3.409484 2.161566 1.085974 22 H 3.874557 3.402057 2.157769 1.086791 2.150711 23 H 3.402897 2.155764 1.086730 2.158625 3.404625 24 H 2.154513 1.086783 2.156926 3.403592 3.879879 25 H 1.088128 2.154246 3.401448 3.875838 3.404269 26 O 3.559669 4.717372 5.014455 4.291219 2.978941 27 H 3.399368 4.446760 4.762195 4.162533 3.025204 28 H 2.615661 4.009206 4.808577 4.572011 3.421641 21 22 23 24 25 21 H 0.000000 22 H 2.489357 0.000000 23 H 4.308595 2.486941 0.000000 24 H 4.965766 4.302769 2.486329 0.000000 25 H 4.294438 4.962622 4.299098 2.476664 0.000000 26 O 2.794945 4.984447 6.067019 5.624888 3.826546 27 H 3.028029 4.875476 5.768892 5.299061 3.673107 28 H 3.758699 5.530152 5.875700 4.685839 2.363434 26 27 28 26 O 0.000000 27 H 0.970113 0.000000 28 H 2.074917 2.393378 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643845 1.056466 -1.015982 2 6 0 0.543865 1.308185 -0.058594 3 6 0 1.687741 0.338945 -0.020626 4 6 0 1.811295 -0.766209 -0.876887 5 6 0 2.910021 -1.619575 -0.775612 6 6 0 3.899171 -1.378296 0.178658 7 6 0 3.787137 -0.279034 1.035304 8 6 0 2.691014 0.570870 0.935726 9 1 0 2.583428 1.429901 1.589555 10 1 0 4.555621 -0.087633 1.779313 11 1 0 4.755150 -2.043643 0.254739 12 1 0 2.993553 -2.472175 -1.443919 13 1 0 1.056041 -0.974564 -1.626626 14 8 0 0.517429 2.272474 0.685031 15 6 0 -1.646579 0.118236 -0.354797 16 6 0 -1.950092 -1.131721 -0.904429 17 6 0 -2.892416 -1.964014 -0.296412 18 6 0 -3.542259 -1.548462 0.866107 19 6 0 -3.248460 -0.297736 1.417287 20 6 0 -2.306349 0.531752 0.812264 21 1 0 -2.069462 1.504567 1.232804 22 1 0 -3.753428 0.029942 2.322134 23 1 0 -4.276704 -2.194159 1.340079 24 1 0 -3.121536 -2.931917 -0.734321 25 1 0 -1.454514 -1.454978 -1.817627 26 8 0 -1.208492 2.327798 -1.295583 27 1 0 -2.064615 2.165846 -1.722132 28 1 0 -0.276491 0.590188 -1.941622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8829132 0.3469827 0.2993276 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.1124819745 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000184 0.000131 -0.000171 Ang= -0.03 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) = -691.145494967 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0095 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 -0.000004411 -0.000000844 0.000001079 2 6 -0.000001098 -0.000002210 0.000004345 3 6 0.000001925 -0.000000381 -0.000000011 4 6 0.000000151 0.000001664 -0.000001877 5 6 0.000000805 0.000002954 -0.000004923 6 6 0.000004164 0.000002374 -0.000003950 7 6 0.000006251 0.000000875 -0.000001895 8 6 0.000004336 -0.000000532 -0.000000263 9 1 0.000005677 -0.000002135 0.000002238 10 1 0.000008126 0.000000281 -0.000001861 11 1 0.000005436 0.000003665 -0.000006137 12 1 0.000000119 0.000004448 -0.000006254 13 1 -0.000002668 0.000001774 -0.000002642 14 8 0.000002272 -0.000003147 0.000003412 15 6 -0.000003381 -0.000001020 0.000002308 16 6 -0.000002884 0.000000434 -0.000001154 17 6 -0.000002696 0.000002448 -0.000001642 18 6 -0.000001692 -0.000000065 0.000000140 19 6 0.000000653 -0.000001996 0.000001691 20 6 0.000000125 -0.000001350 0.000002966 21 1 0.000000471 -0.000003584 0.000004864 22 1 0.000001671 -0.000002474 0.000003351 23 1 -0.000000431 0.000000671 -0.000000923 24 1 -0.000003916 0.000002812 -0.000003526 25 1 -0.000005110 0.000002039 -0.000001888 26 8 -0.000003146 -0.000003507 0.000005838 27 1 -0.000006504 -0.000002954 0.000004989 28 1 -0.000004246 -0.000000242 0.000001724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008126 RMS 0.000003147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001508 RMS 0.000000303 Search for a local minimum. Step number 19 out of a maximum of 152 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 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 8.74D-08 DEPred=-9.06D-09 R=-9.65D+00 Trust test=-9.65D+00 RLast= 6.03D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00066 0.00220 0.00326 0.00692 0.01412 Eigenvalues --- 0.01733 0.02016 0.02079 0.02103 0.02108 Eigenvalues --- 0.02114 0.02124 0.02132 0.02137 0.02139 Eigenvalues --- 0.02147 0.02150 0.02151 0.02154 0.02158 Eigenvalues --- 0.02169 0.02217 0.03671 0.06517 0.07370 Eigenvalues --- 0.08090 0.13361 0.15621 0.15884 0.15972 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16059 0.16133 0.17231 0.19088 0.19516 Eigenvalues --- 0.21995 0.22015 0.22016 0.22142 0.23080 Eigenvalues --- 0.23722 0.24770 0.25431 0.27650 0.30052 Eigenvalues --- 0.31200 0.33906 0.34800 0.35034 0.35168 Eigenvalues --- 0.35180 0.35184 0.35190 0.35197 0.35233 Eigenvalues --- 0.35251 0.35496 0.38490 0.41479 0.41887 Eigenvalues --- 0.41915 0.42202 0.43558 0.45428 0.45643 Eigenvalues --- 0.45837 0.46202 0.46332 0.46439 0.46668 Eigenvalues --- 0.47324 0.51415 0.88349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.64811738D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.94911 0.08504 -0.03754 0.00328 0.00011 Iteration 1 RMS(Cart)= 0.00025456 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92182 0.00000 0.00000 0.00000 0.00000 2.92182 R2 2.88015 0.00000 0.00000 0.00000 0.00000 2.88015 R3 2.68134 0.00000 0.00000 0.00000 0.00000 2.68134 R4 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R5 2.83416 0.00000 0.00000 0.00000 0.00000 2.83416 R6 2.30169 0.00000 0.00000 0.00000 0.00000 2.30169 R7 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R8 2.65569 0.00000 0.00000 0.00000 0.00000 2.65569 R9 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R10 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R11 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R14 2.05379 0.00000 0.00000 0.00000 0.00000 2.05379 R15 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R16 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R17 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R18 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R19 2.65123 0.00000 0.00000 0.00000 0.00000 2.65123 R20 2.63911 0.00000 0.00000 0.00000 0.00000 2.63911 R21 2.05626 0.00000 0.00000 0.00000 0.00000 2.05627 R22 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R23 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R24 2.64186 0.00000 0.00000 0.00000 0.00000 2.64185 R25 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R26 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R27 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R28 2.05219 0.00000 0.00000 0.00000 0.00000 2.05219 R29 1.83325 0.00000 0.00000 0.00000 0.00000 1.83325 A1 1.91451 0.00000 0.00002 0.00000 0.00002 1.91453 A2 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A3 1.91096 0.00000 -0.00002 0.00000 -0.00002 1.91094 A4 1.95545 0.00000 -0.00001 0.00000 -0.00001 1.95544 A5 1.90068 0.00000 0.00000 0.00000 0.00000 1.90069 A6 1.92517 0.00000 0.00000 0.00000 0.00001 1.92517 A7 2.09018 0.00000 0.00000 0.00000 -0.00001 2.09017 A8 2.08318 0.00000 0.00000 0.00000 0.00000 2.08319 A9 2.10917 0.00000 0.00000 0.00000 0.00001 2.10917 A10 2.16588 0.00000 -0.00001 0.00000 -0.00001 2.16587 A11 2.04325 0.00000 0.00001 0.00000 0.00001 2.04325 A12 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A13 2.10224 0.00000 0.00000 0.00000 0.00000 2.10225 A14 2.10806 0.00000 -0.00001 0.00000 -0.00001 2.10806 A15 2.07288 0.00000 0.00001 0.00000 0.00001 2.07288 A16 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A17 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A18 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A19 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A20 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A21 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A22 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A23 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A24 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A25 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A26 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 A27 2.11642 0.00000 0.00000 0.00000 0.00000 2.11642 A28 2.12044 0.00000 -0.00001 0.00000 -0.00001 2.12044 A29 2.08154 0.00000 0.00001 0.00000 0.00001 2.08155 A30 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A31 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A32 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A33 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A34 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A35 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A36 2.09767 0.00000 0.00000 0.00000 0.00000 2.09766 A37 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A38 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A39 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A40 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A41 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A42 2.08997 0.00000 0.00000 0.00000 0.00000 2.08997 A43 2.09865 0.00000 0.00000 0.00000 0.00000 2.09865 A44 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A45 2.10900 0.00000 0.00000 0.00000 0.00000 2.10899 A46 1.86320 0.00000 0.00000 0.00001 0.00000 1.86320 D1 1.47979 0.00000 -0.00003 0.00000 -0.00004 1.47975 D2 -1.62324 0.00000 -0.00007 -0.00001 -0.00007 -1.62331 D3 -2.68514 0.00000 -0.00003 0.00000 -0.00004 -2.68517 D4 0.49502 0.00000 -0.00007 0.00000 -0.00007 0.49495 D5 -0.60499 0.00000 -0.00004 0.00000 -0.00004 -0.60504 D6 2.57517 0.00000 -0.00008 0.00000 -0.00008 2.57509 D7 -2.06305 0.00000 -0.00018 0.00001 -0.00017 -2.06322 D8 1.10819 0.00000 -0.00015 0.00001 -0.00014 1.10805 D9 2.16250 0.00000 -0.00019 0.00001 -0.00018 2.16232 D10 -0.94944 0.00000 -0.00016 0.00001 -0.00015 -0.94959 D11 0.02802 0.00000 -0.00018 0.00000 -0.00018 0.02784 D12 -3.08392 0.00000 -0.00016 0.00001 -0.00015 -3.08407 D13 -2.91916 0.00000 0.00000 0.00001 0.00001 -2.91915 D14 -0.82727 0.00000 0.00002 0.00001 0.00003 -0.82724 D15 1.29319 0.00000 0.00002 0.00001 0.00003 1.29322 D16 0.08028 0.00000 -0.00026 0.00000 -0.00026 0.08002 D17 -3.06522 0.00000 -0.00025 0.00000 -0.00026 -3.06548 D18 -3.10047 0.00000 -0.00023 0.00000 -0.00023 -3.10069 D19 0.03722 0.00000 -0.00022 0.00000 -0.00022 0.03700 D20 3.14053 0.00000 0.00001 0.00000 0.00001 3.14054 D21 -0.00341 0.00000 -0.00002 0.00000 -0.00002 -0.00343 D22 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D23 -3.14103 0.00000 -0.00003 0.00000 -0.00003 -3.14106 D24 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13933 D25 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D26 -0.00144 0.00000 0.00001 0.00000 0.00001 -0.00143 D27 3.13951 0.00000 0.00001 0.00000 0.00001 3.13952 D28 -0.00264 0.00000 -0.00001 0.00000 -0.00001 -0.00265 D29 3.14073 0.00000 -0.00001 0.00000 -0.00001 3.14072 D30 3.14125 0.00000 0.00002 0.00000 0.00002 3.14128 D31 0.00144 0.00000 0.00002 0.00000 0.00002 0.00146 D32 0.00085 0.00000 0.00001 0.00000 0.00001 0.00086 D33 -3.13993 0.00000 0.00001 0.00000 0.00001 -3.13992 D34 3.14065 0.00000 0.00001 0.00000 0.00001 3.14066 D35 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D36 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D37 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14107 D38 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D39 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D40 -0.00031 0.00000 -0.00001 0.00000 -0.00001 -0.00032 D41 -3.14125 0.00000 -0.00001 0.00000 -0.00001 -3.14126 D42 3.14137 0.00000 -0.00001 0.00000 -0.00001 3.14136 D43 0.00044 0.00000 -0.00001 0.00000 -0.00001 0.00043 D44 -3.11870 0.00000 0.00002 0.00000 0.00003 -3.11867 D45 0.01376 0.00000 0.00002 0.00000 0.00002 0.01378 D46 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00675 D47 3.12572 0.00000 -0.00001 0.00000 -0.00001 3.12571 D48 3.11714 0.00000 -0.00002 0.00000 -0.00002 3.11711 D49 -0.02526 0.00000 -0.00002 0.00000 -0.00002 -0.02528 D50 0.00451 0.00000 0.00001 0.00000 0.00001 0.00452 D51 -3.13788 0.00000 0.00001 0.00000 0.00001 -3.13787 D52 0.00366 0.00000 0.00000 0.00000 0.00000 0.00366 D53 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D54 -3.12881 0.00000 0.00000 0.00000 0.00000 -3.12880 D55 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D56 0.00171 0.00000 0.00000 0.00000 0.00000 0.00172 D57 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D58 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13355 D59 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D60 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D61 3.14038 0.00000 0.00000 0.00000 0.00000 3.14037 D62 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D63 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D64 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D65 -3.13998 0.00000 -0.00001 0.00000 -0.00001 -3.13999 D66 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D67 -0.00110 0.00000 -0.00001 0.00000 -0.00001 -0.00110 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.771931D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5462 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5241 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4189 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4998 -DE/DX = 0.0 ! ! R6 R(2,14) 1.218 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4053 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3949 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0844 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3954 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3981 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3906 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0866 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0849 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3988 -DE/DX = 0.0 ! ! R19 R(15,20) 1.403 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3966 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0881 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3951 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0868 -DE/DX = 0.0 ! ! R24 R(18,19) 1.398 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0867 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3934 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0868 -DE/DX = 0.0 ! ! R28 R(20,21) 1.086 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.6934 -DE/DX = 0.0 ! ! A2 A(2,1,26) 106.3698 -DE/DX = 0.0 ! ! A3 A(2,1,28) 109.49 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.039 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.9012 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.3039 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7584 -DE/DX = 0.0 ! ! A8 A(1,2,14) 119.3576 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.8463 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.0958 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.0694 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.8345 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4498 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.7831 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.7671 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1467 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7336 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1196 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.8771 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0202 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.1027 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9883 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0886 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9231 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.7035 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.0344 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.262 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.4925 -DE/DX = 0.0 ! ! A29 A(1,15,20) 119.2634 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.2227 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5232 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.7628 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.7119 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9706 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8411 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1874 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.8089 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.0821 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1087 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2297 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0234 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7467 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.2437 -DE/DX = 0.0 ! ! A44 A(15,20,21) 118.9196 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.8367 -DE/DX = 0.0 ! ! A46 A(1,26,27) 106.7532 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 84.7855 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -93.0047 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -153.847 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 28.3628 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -34.6636 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 147.5462 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -118.204 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 63.4948 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 123.9021 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -54.3991 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 1.6056 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -176.6956 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -167.2555 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -47.3993 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 74.0944 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 4.5997 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -175.6243 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -177.6436 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 2.1324 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 179.9393 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.1954 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.167 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.9677 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.8708 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.0927 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.0825 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.8809 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1514 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.9508 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.9806 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.0828 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.0487 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.9048 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.9461 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.0073 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.0357 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.9696 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.9891 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.0162 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.018 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.9802 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.9873 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.0251 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.6883 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 0.7885 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3864 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.0904 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.5987 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.4472 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.2585 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.7873 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.2097 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.8485 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.2673 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.3715 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.0981 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9273 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.5395 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2897 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.2251 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9304 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9457 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.1012 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.0455 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.9078 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.8905 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.0628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097388 -0.060220 0.022264 2 6 0 0.063153 -0.142616 1.565846 3 6 0 1.333397 0.012644 2.347954 4 6 0 2.576222 0.325796 1.775997 5 6 0 3.710994 0.453462 2.577048 6 6 0 3.618095 0.273319 3.957694 7 6 0 2.384540 -0.036799 4.538161 8 6 0 1.253437 -0.165859 3.739608 9 1 0 0.286051 -0.405624 4.168186 10 1 0 2.308177 -0.177317 5.612951 11 1 0 4.503268 0.374800 4.580064 12 1 0 4.667467 0.695421 2.121905 13 1 0 2.673903 0.470779 0.705779 14 8 0 -0.992244 -0.373668 2.128239 15 6 0 0.453517 -1.424192 -0.557108 16 6 0 1.610459 -1.614612 -1.319889 17 6 0 1.903186 -2.867088 -1.863934 18 6 0 1.035962 -3.939130 -1.651611 19 6 0 -0.125399 -3.754343 -0.895618 20 6 0 -0.416327 -2.505396 -0.350486 21 1 0 -1.314879 -2.351181 0.239565 22 1 0 -0.803965 -4.586748 -0.728993 23 1 0 1.261372 -4.914234 -2.075102 24 1 0 2.803901 -3.001992 -2.456902 25 1 0 2.283638 -0.778498 -1.498118 26 8 0 -1.192082 0.370569 -0.383906 27 1 0 -1.244910 0.229857 -1.342304 28 1 0 0.859076 0.669072 -0.289407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546159 0.000000 3 C 2.634742 1.499773 0.000000 4 C 3.060916 2.564974 1.403500 0.000000 5 C 4.455214 3.832047 2.428944 1.394879 0.000000 6 C 5.290957 4.304828 2.806965 2.418274 1.395444 7 C 5.062108 3.772889 2.429887 2.792447 2.417808 8 C 3.894388 2.478418 1.405332 2.418109 2.788313 9 H 4.164561 2.625077 2.141291 3.391522 3.872981 10 H 6.013076 4.628218 3.412695 3.879070 3.403305 11 H 6.354098 5.391461 3.893783 3.402748 2.155449 12 H 5.085775 4.712878 3.410763 2.151646 1.086526 13 H 2.718011 2.816379 2.168775 1.084403 2.139511 14 O 2.391794 1.218003 2.367724 3.653392 4.796459 15 C 1.524112 2.510330 3.358285 3.607176 4.894862 16 C 2.550860 3.590041 4.022163 3.779205 4.886235 17 C 3.833687 4.750986 5.133957 4.888414 5.832370 18 C 4.327669 5.070691 5.630409 5.684232 6.658244 19 C 3.812963 4.374807 5.180641 5.575287 6.669554 20 C 2.526209 3.079767 4.084561 4.636047 5.861747 21 H 2.700041 2.921602 4.128721 4.966638 6.212024 22 H 4.676140 5.076268 5.932144 6.467900 7.531168 23 H 5.414356 6.120504 6.621384 6.634584 7.513674 24 H 4.703774 5.645373 5.859782 5.389197 6.172814 25 H 2.758110 3.837028 4.039942 3.467694 4.490217 26 O 1.418903 2.374975 3.737541 4.343650 5.728374 27 H 1.935964 3.210468 4.506979 4.932957 6.322366 28 H 1.099624 2.175844 2.758905 2.707827 4.049258 6 7 8 9 10 6 C 0.000000 7 C 1.398131 0.000000 8 C 2.414963 1.390589 0.000000 9 H 3.407020 2.162538 1.084897 0.000000 10 H 2.158433 1.086624 2.149889 2.495689 0.000000 11 H 1.086819 2.158744 3.400012 4.308552 2.487994 12 H 2.156263 3.403849 3.874838 4.959473 4.302943 13 H 3.391967 3.876663 3.409862 4.296299 4.963278 14 O 5.002071 4.162196 2.771782 2.407580 4.803598 15 C 5.768842 5.622764 4.548081 4.836727 6.562324 16 C 5.953802 6.115998 5.274927 5.773618 7.114555 17 C 6.833331 7.016342 6.254478 6.712705 7.956299 18 C 7.475054 7.440439 6.584080 6.849677 8.279108 19 C 7.334197 7.045984 6.021937 6.084844 7.815298 20 C 6.523667 6.151235 4.999041 5.031976 6.957403 21 H 6.711685 6.125357 4.860266 4.667144 6.835606 22 H 8.070929 7.655816 6.614043 6.530873 8.327591 23 H 8.298160 8.293739 7.507195 7.762567 9.090673 24 H 7.248283 7.609148 6.988871 7.548012 8.564289 25 H 5.714278 6.082512 5.373120 6.019667 7.136478 26 O 6.480489 6.097943 4.824073 4.848597 6.965220 27 H 7.193100 6.915482 5.676633 5.754406 7.820857 28 H 5.080027 5.111820 4.133472 4.620981 6.136294 11 12 13 14 15 11 H 0.000000 12 H 2.484412 0.000000 13 H 4.285542 2.455641 0.000000 14 O 6.064016 5.759802 4.022079 0.000000 15 C 6.784349 5.424689 3.180553 3.225665 0.000000 16 C 6.865533 5.150485 3.095658 4.494840 1.398788 17 C 7.667814 6.018275 4.282381 5.526130 2.427197 18 C 8.334625 6.993305 5.261885 5.577940 2.803942 19 C 8.273903 7.202598 5.315282 4.617803 2.424734 20 C 7.537126 6.496376 4.418465 3.319643 1.402969 21 H 7.753821 6.972335 4.908279 2.753497 2.149702 22 H 8.998321 8.121915 6.303390 5.094043 3.407722 23 H 9.098076 7.790030 6.223094 6.585105 3.890672 24 H 7.988082 6.173266 4.698892 6.507098 3.409248 25 H 6.572758 4.578170 2.563232 4.903647 2.156795 26 O 7.555000 6.381138 4.017872 2.627679 2.441139 27 H 8.254514 6.868312 4.428294 3.531679 2.497411 28 H 6.089210 4.507656 2.079258 3.218649 2.148929 16 17 18 19 20 16 C 0.000000 17 C 1.396557 0.000000 18 C 2.417327 1.395146 0.000000 19 C 2.787769 2.416612 1.398010 0.000000 20 C 2.416836 2.793114 2.420260 1.393440 0.000000 21 H 3.395884 3.879022 3.409484 2.161566 1.085974 22 H 3.874557 3.402057 2.157769 1.086791 2.150711 23 H 3.402897 2.155764 1.086730 2.158625 3.404625 24 H 2.154513 1.086783 2.156926 3.403592 3.879879 25 H 1.088128 2.154246 3.401448 3.875838 3.404269 26 O 3.559669 4.717372 5.014455 4.291219 2.978941 27 H 3.399368 4.446760 4.762195 4.162533 3.025204 28 H 2.615661 4.009206 4.808577 4.572011 3.421641 21 22 23 24 25 21 H 0.000000 22 H 2.489357 0.000000 23 H 4.308595 2.486941 0.000000 24 H 4.965766 4.302769 2.486329 0.000000 25 H 4.294438 4.962622 4.299098 2.476664 0.000000 26 O 2.794945 4.984447 6.067019 5.624888 3.826546 27 H 3.028029 4.875476 5.768892 5.299061 3.673107 28 H 3.758699 5.530152 5.875700 4.685839 2.363434 26 27 28 26 O 0.000000 27 H 0.970113 0.000000 28 H 2.074917 2.393378 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643845 1.056466 -1.015982 2 6 0 0.543865 1.308185 -0.058594 3 6 0 1.687741 0.338945 -0.020626 4 6 0 1.811295 -0.766209 -0.876887 5 6 0 2.910021 -1.619575 -0.775612 6 6 0 3.899171 -1.378296 0.178658 7 6 0 3.787137 -0.279034 1.035304 8 6 0 2.691014 0.570870 0.935726 9 1 0 2.583428 1.429901 1.589555 10 1 0 4.555621 -0.087633 1.779313 11 1 0 4.755150 -2.043643 0.254739 12 1 0 2.993553 -2.472175 -1.443919 13 1 0 1.056041 -0.974564 -1.626626 14 8 0 0.517429 2.272474 0.685031 15 6 0 -1.646579 0.118236 -0.354797 16 6 0 -1.950092 -1.131721 -0.904429 17 6 0 -2.892416 -1.964014 -0.296412 18 6 0 -3.542259 -1.548462 0.866107 19 6 0 -3.248460 -0.297736 1.417287 20 6 0 -2.306349 0.531752 0.812264 21 1 0 -2.069462 1.504567 1.232804 22 1 0 -3.753428 0.029942 2.322134 23 1 0 -4.276704 -2.194159 1.340079 24 1 0 -3.121536 -2.931917 -0.734321 25 1 0 -1.454514 -1.454978 -1.817627 26 8 0 -1.208492 2.327798 -1.295583 27 1 0 -2.064615 2.165846 -1.722132 28 1 0 -0.276491 0.590188 -1.941622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8829132 0.3469827 0.2993276 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.13598 -10.27362 -10.24884 -10.20530 Alpha occ. eigenvalues -- -10.20359 -10.20346 -10.20309 -10.20051 -10.19871 Alpha occ. eigenvalues -- -10.19827 -10.19679 -10.19646 -10.19592 -10.19460 Alpha occ. eigenvalues -- -10.19167 -1.04438 -1.01595 -0.86323 -0.85887 Alpha occ. eigenvalues -- -0.78045 -0.75988 -0.75363 -0.74932 -0.70032 Alpha occ. eigenvalues -- -0.63106 -0.61321 -0.61106 -0.59590 -0.55268 Alpha occ. eigenvalues -- -0.53371 -0.51273 -0.50008 -0.47395 -0.47086 Alpha occ. eigenvalues -- -0.45683 -0.44639 -0.43655 -0.42957 -0.42549 Alpha occ. eigenvalues -- -0.42297 -0.41943 -0.39294 -0.37571 -0.36561 Alpha occ. eigenvalues -- -0.36290 -0.35521 -0.35035 -0.34679 -0.33428 Alpha occ. eigenvalues -- -0.27999 -0.26248 -0.25895 -0.25745 -0.25344 Alpha occ. eigenvalues -- -0.23819 Alpha virt. eigenvalues -- -0.05824 -0.01279 -0.00768 -0.00437 0.04325 Alpha virt. eigenvalues -- 0.07591 0.08882 0.09671 0.11318 0.14455 Alpha virt. eigenvalues -- 0.14562 0.14980 0.15893 0.16497 0.16728 Alpha virt. eigenvalues -- 0.17394 0.18694 0.19012 0.20766 0.23433 Alpha virt. eigenvalues -- 0.24344 0.25407 0.27195 0.29296 0.29859 Alpha virt. eigenvalues -- 0.30478 0.31475 0.32510 0.33325 0.34825 Alpha virt. eigenvalues -- 0.37762 0.39053 0.46623 0.47888 0.50361 Alpha virt. eigenvalues -- 0.52264 0.52864 0.53003 0.53911 0.54534 Alpha virt. eigenvalues -- 0.54785 0.55622 0.55912 0.56913 0.58262 Alpha virt. eigenvalues -- 0.58642 0.58994 0.59642 0.59999 0.60311 Alpha virt. eigenvalues -- 0.60894 0.61102 0.61292 0.61991 0.62705 Alpha virt. eigenvalues -- 0.63484 0.65298 0.66208 0.66704 0.68355 Alpha virt. eigenvalues -- 0.70316 0.72490 0.74377 0.77829 0.78662 Alpha virt. eigenvalues -- 0.79939 0.80598 0.82249 0.82849 0.83673 Alpha virt. eigenvalues -- 0.83722 0.84181 0.84340 0.84804 0.86872 Alpha virt. eigenvalues -- 0.88771 0.88851 0.91036 0.92426 0.93493 Alpha virt. eigenvalues -- 0.93858 0.94288 0.95343 0.97285 0.99726 Alpha virt. eigenvalues -- 1.01684 1.02127 1.02723 1.03960 1.07499 Alpha virt. eigenvalues -- 1.08049 1.09465 1.11267 1.13758 1.14646 Alpha virt. eigenvalues -- 1.15575 1.17748 1.18716 1.21609 1.23800 Alpha virt. eigenvalues -- 1.24913 1.26421 1.28754 1.30807 1.35940 Alpha virt. eigenvalues -- 1.36830 1.40807 1.42167 1.42632 1.42970 Alpha virt. eigenvalues -- 1.44620 1.44963 1.46409 1.47442 1.48271 Alpha virt. eigenvalues -- 1.48451 1.49239 1.50295 1.50663 1.54483 Alpha virt. eigenvalues -- 1.60388 1.62519 1.69813 1.72425 1.74312 Alpha virt. eigenvalues -- 1.76526 1.77678 1.79447 1.80497 1.82177 Alpha virt. eigenvalues -- 1.84750 1.88428 1.88902 1.89448 1.89934 Alpha virt. eigenvalues -- 1.91599 1.94613 1.95322 1.97250 1.98897 Alpha virt. eigenvalues -- 1.99947 2.03387 2.04924 2.05475 2.06036 Alpha virt. eigenvalues -- 2.07158 2.12692 2.13240 2.13733 2.14030 Alpha virt. eigenvalues -- 2.14686 2.16205 2.16469 2.18500 2.22718 Alpha virt. eigenvalues -- 2.23773 2.27117 2.28331 2.30059 2.30360 Alpha virt. eigenvalues -- 2.30894 2.33834 2.38260 2.40724 2.42770 Alpha virt. eigenvalues -- 2.48381 2.51296 2.54607 2.56792 2.58670 Alpha virt. eigenvalues -- 2.59571 2.60605 2.62001 2.65042 2.66221 Alpha virt. eigenvalues -- 2.68058 2.71567 2.73676 2.74278 2.74855 Alpha virt. eigenvalues -- 2.75262 2.76531 2.79517 2.86379 2.90818 Alpha virt. eigenvalues -- 2.94413 2.99981 3.01631 3.06511 3.16089 Alpha virt. eigenvalues -- 3.40281 3.41507 3.81377 4.04859 4.07714 Alpha virt. eigenvalues -- 4.08747 4.10264 4.11411 4.14770 4.17336 Alpha virt. eigenvalues -- 4.29564 4.32549 4.35899 4.37840 4.44489 Alpha virt. eigenvalues -- 4.60384 4.70605 4.72754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.157457 0.243076 -0.101786 -0.007426 -0.000173 -0.000017 2 C 0.243076 4.721134 0.293235 -0.039155 0.004670 0.000342 3 C -0.101786 0.293235 4.950882 0.504636 -0.010495 -0.034879 4 C -0.007426 -0.039155 0.504636 5.030778 0.518248 -0.036262 5 C -0.000173 0.004670 -0.010495 0.518248 4.867139 0.549410 6 C -0.000017 0.000342 -0.034879 -0.036262 0.549410 4.851725 7 C -0.000107 0.006029 -0.021002 -0.040409 -0.027181 0.535051 8 C 0.010400 -0.030033 0.487431 -0.078742 -0.041785 -0.030734 9 H 0.000811 -0.011715 -0.043568 0.006230 0.000230 0.004354 10 H 0.000001 -0.000149 0.003455 0.000790 0.004550 -0.043607 11 H 0.000000 0.000007 0.000612 0.004889 -0.042374 0.359754 12 H 0.000015 -0.000136 0.003305 -0.038874 0.358778 -0.042246 13 H 0.005853 -0.011644 -0.040963 0.346664 -0.044434 0.004727 14 O -0.082626 0.543142 -0.081102 0.004069 -0.000067 -0.000012 15 C 0.327202 -0.027686 0.005839 -0.002083 -0.000035 0.000002 16 C -0.042364 0.000741 0.000640 -0.000575 -0.000027 0.000002 17 C 0.005458 -0.000195 -0.000037 0.000027 0.000001 0.000000 18 C 0.000401 0.000014 0.000000 0.000000 0.000000 0.000000 19 C 0.004687 0.000164 0.000002 0.000001 0.000000 0.000000 20 C -0.053656 -0.009043 0.000691 -0.000213 0.000007 0.000000 21 H -0.011360 0.000694 0.000502 -0.000025 0.000000 0.000000 22 H -0.000161 -0.000004 0.000000 0.000000 0.000000 0.000000 23 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000148 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.009713 0.000134 0.000053 -0.000712 0.000007 0.000000 26 O 0.226310 -0.040228 0.002114 0.000099 -0.000001 0.000000 27 H -0.026592 0.007093 -0.000218 0.000008 0.000000 0.000000 28 H 0.356140 -0.047686 -0.000547 -0.000170 0.000440 0.000002 7 8 9 10 11 12 1 C -0.000107 0.010400 0.000811 0.000001 0.000000 0.000015 2 C 0.006029 -0.030033 -0.011715 -0.000149 0.000007 -0.000136 3 C -0.021002 0.487431 -0.043568 0.003455 0.000612 0.003305 4 C -0.040409 -0.078742 0.006230 0.000790 0.004889 -0.038874 5 C -0.027181 -0.041785 0.000230 0.004550 -0.042374 0.358778 6 C 0.535051 -0.030734 0.004354 -0.043607 0.359754 -0.042246 7 C 4.904620 0.494524 -0.043070 0.360982 -0.042650 0.004509 8 C 0.494524 5.017942 0.354329 -0.039661 0.004410 0.000801 9 H -0.043070 0.354329 0.552122 -0.004653 -0.000151 0.000017 10 H 0.360982 -0.039661 -0.004653 0.584765 -0.005354 -0.000176 11 H -0.042650 0.004410 -0.000151 -0.005354 0.588446 -0.005385 12 H 0.004509 0.000801 0.000017 -0.000176 -0.005385 0.589202 13 H 0.000333 0.006026 -0.000148 0.000017 -0.000179 -0.005444 14 O 0.001057 -0.002443 0.018947 0.000003 0.000000 0.000000 15 C -0.000004 -0.000030 0.000000 0.000000 0.000000 -0.000002 16 C -0.000002 -0.000003 0.000001 0.000000 0.000000 -0.000002 17 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000100 -0.000015 0.000000 0.000000 0.000000 21 H 0.000000 -0.000010 -0.000004 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000004 26 O 0.000000 -0.000045 -0.000003 0.000000 0.000000 0.000000 27 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 28 H -0.000011 -0.000339 -0.000026 0.000000 0.000000 -0.000008 13 14 15 16 17 18 1 C 0.005853 -0.082626 0.327202 -0.042364 0.005458 0.000401 2 C -0.011644 0.543142 -0.027686 0.000741 -0.000195 0.000014 3 C -0.040963 -0.081102 0.005839 0.000640 -0.000037 0.000000 4 C 0.346664 0.004069 -0.002083 -0.000575 0.000027 0.000000 5 C -0.044434 -0.000067 -0.000035 -0.000027 0.000001 0.000000 6 C 0.004727 -0.000012 0.000002 0.000002 0.000000 0.000000 7 C 0.000333 0.001057 -0.000004 -0.000002 0.000000 0.000000 8 C 0.006026 -0.002443 -0.000030 -0.000003 -0.000001 0.000000 9 H -0.000148 0.018947 0.000000 0.000001 0.000000 0.000000 10 H 0.000017 0.000003 0.000000 0.000000 0.000000 0.000000 11 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005444 0.000000 -0.000002 -0.000002 0.000000 0.000000 13 H 0.598492 0.000007 -0.001110 0.002599 -0.000033 0.000000 14 O 0.000007 8.047018 -0.009287 -0.000019 0.000001 0.000000 15 C -0.001110 -0.009287 4.812906 0.533892 -0.017481 -0.035819 16 C 0.002599 -0.000019 0.533892 4.998777 0.519495 -0.036142 17 C -0.000033 0.000001 -0.017481 0.519495 4.862650 0.552059 18 C 0.000000 0.000000 -0.035819 -0.036142 0.552059 4.855071 19 C -0.000002 0.000126 -0.025882 -0.042979 -0.026682 0.541669 20 C -0.000048 0.001515 0.511387 -0.062253 -0.041683 -0.033870 21 H -0.000001 0.007929 -0.039277 0.005874 0.000320 0.004309 22 H 0.000000 0.000000 0.003699 0.000834 0.004592 -0.043312 23 H 0.000000 0.000000 0.000649 0.004814 -0.042877 0.359967 24 H 0.000000 0.000000 0.003800 -0.040185 0.357901 -0.042593 25 H 0.002447 -0.000001 -0.045720 0.351969 -0.044092 0.004692 26 O -0.000030 0.000928 -0.045835 0.001275 -0.000055 -0.000002 27 H 0.000014 0.000094 0.002734 0.001526 -0.000085 -0.000032 28 H 0.004242 0.003070 -0.059577 -0.009655 0.000344 -0.000031 19 20 21 22 23 24 1 C 0.004687 -0.053656 -0.011360 -0.000161 0.000008 -0.000148 2 C 0.000164 -0.009043 0.000694 -0.000004 0.000000 0.000000 3 C 0.000002 0.000691 0.000502 0.000000 0.000000 0.000000 4 C 0.000001 -0.000213 -0.000025 0.000000 0.000000 0.000000 5 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000003 -0.000100 -0.000010 0.000000 0.000000 0.000000 9 H 0.000000 -0.000015 -0.000004 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.000002 -0.000048 -0.000001 0.000000 0.000000 0.000000 14 O 0.000126 0.001515 0.007929 0.000000 0.000000 0.000000 15 C -0.025882 0.511387 -0.039277 0.003699 0.000649 0.003800 16 C -0.042979 -0.062253 0.005874 0.000834 0.004814 -0.040185 17 C -0.026682 -0.041683 0.000320 0.004592 -0.042877 0.357901 18 C 0.541669 -0.033870 0.004309 -0.043312 0.359967 -0.042593 19 C 4.879221 0.516379 -0.039645 0.359360 -0.042945 0.004687 20 C 0.516379 5.002703 0.353212 -0.039972 0.004552 0.000664 21 H -0.039645 0.353212 0.547126 -0.004783 -0.000154 0.000015 22 H 0.359360 -0.039972 -0.004783 0.588747 -0.005492 -0.000179 23 H -0.042945 0.004552 -0.000154 -0.005492 0.593651 -0.005571 24 H 0.004687 0.000664 0.000015 -0.000179 -0.005571 0.594554 25 H 0.000376 0.006144 -0.000155 0.000017 -0.000180 -0.005505 26 O 0.000399 0.001317 0.005463 0.000002 0.000000 0.000001 27 H -0.000164 0.000108 -0.000102 0.000003 0.000000 0.000001 28 H -0.000049 0.009347 0.000307 0.000003 0.000000 -0.000004 25 26 27 28 1 C -0.009713 0.226310 -0.026592 0.356140 2 C 0.000134 -0.040228 0.007093 -0.047686 3 C 0.000053 0.002114 -0.000218 -0.000547 4 C -0.000712 0.000099 0.000008 -0.000170 5 C 0.000007 -0.000001 0.000000 0.000440 6 C 0.000000 0.000000 0.000000 0.000002 7 C 0.000000 0.000000 0.000000 -0.000011 8 C 0.000003 -0.000045 0.000003 -0.000339 9 H 0.000000 -0.000003 0.000000 -0.000026 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000004 0.000000 0.000000 -0.000008 13 H 0.002447 -0.000030 0.000014 0.004242 14 O -0.000001 0.000928 0.000094 0.003070 15 C -0.045720 -0.045835 0.002734 -0.059577 16 C 0.351969 0.001275 0.001526 -0.009655 17 C -0.044092 -0.000055 -0.000085 0.000344 18 C 0.004692 -0.000002 -0.000032 -0.000031 19 C 0.000376 0.000399 -0.000164 -0.000049 20 C 0.006144 0.001317 0.000108 0.009347 21 H -0.000155 0.005463 -0.000102 0.000307 22 H 0.000017 0.000002 0.000003 0.000003 23 H -0.000180 0.000000 0.000000 0.000000 24 H -0.005505 0.000001 0.000001 -0.000004 25 H 0.608174 0.000033 0.000047 0.006508 26 O 0.000033 8.269350 0.229402 -0.041817 27 H 0.000047 0.229402 0.395204 -0.002485 28 H 0.006508 -0.041817 -0.002485 0.657402 Mulliken charges: 1 1 C -0.001692 2 C 0.397198 3 C 0.081200 4 C -0.171790 5 C -0.136909 6 C -0.117612 7 C -0.132669 8 C -0.151942 9 H 0.166312 10 H 0.139036 11 H 0.137975 12 H 0.135649 13 H 0.132618 14 O -0.452351 15 C 0.107718 16 C -0.188235 17 C -0.129628 18 C -0.126381 19 C -0.128720 20 C -0.167172 21 H 0.169767 22 H 0.136646 23 H 0.133577 24 H 0.132564 25 H 0.125476 26 O -0.608678 27 H 0.393441 28 H 0.124601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.122909 2 C 0.397198 3 C 0.081200 4 C -0.039173 5 C -0.001259 6 C 0.020363 7 C 0.006366 8 C 0.014370 14 O -0.452351 15 C 0.107718 16 C -0.062759 17 C 0.002936 18 C 0.007196 19 C 0.007926 20 C 0.002595 26 O -0.215236 Electronic spatial extent (au): = 3830.6375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3281 Y= -3.7360 Z= -1.2058 Tot= 3.9394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1411 YY= -97.4276 ZZ= -86.1871 XY= -2.4212 XZ= 1.5102 YZ= 1.7440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1108 YY= -10.1757 ZZ= 1.0649 XY= -2.4212 XZ= 1.5102 YZ= 1.7440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2448 YYY= -21.9072 ZZZ= -5.4786 XYY= -6.6856 XXY= -11.2808 XXZ= 22.0830 XZZ= -10.5448 YZZ= 6.7587 YYZ= -8.9652 XYZ= 8.1246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3340.9010 YYYY= -1135.6088 ZZZZ= -536.0129 XXXY= -57.9599 XXXZ= 37.5204 YYYX= -3.1956 YYYZ= 10.0402 ZZZX= 15.0664 ZZZY= -0.2156 XXYY= -678.4992 XXZZ= -622.0085 YYZZ= -265.6106 XXYZ= -13.6777 YYXZ= 0.2346 ZZXY= -13.0901 N-N= 1.003112481974D+03 E-N=-3.613023165651D+03 KE= 6.846370192132D+02 B after Tr= 0.012931 0.048164 -0.023014 Rot= 0.999977 0.000481 0.004858 0.004615 Ang= 0.77 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.54615934 B2=1.49977335 B3=1.40349994 B4=1.39487912 B5=1.39544414 B6=1.39813108 B7=1.4053316 B8=1.0848967 B9=1.0866239 B10=1.08681875 B11=1.0865264 B12=1.08440313 B13=1.21800328 B14=1.52411219 B15=1.39878811 B16=1.39655709 B17=1.39514555 B18=1.39800961 B19=1.40296914 B20=1.08597362 B21=1.0867911 B22=1.08672984 B23=1.08678297 B24=1.08812821 B25=1.41890338 B26=0.97011263 B27=1.09962409 A1=119.75844977 A2=124.09580016 A3=120.44975975 A4=120.14665219 A5=119.87711806 A6=118.83445046 A7=118.03443241 A8=119.92310335 A9=120.10270256 A10=119.73363703 A11=118.76705535 A12=119.35764231 A13=109.69339406 A14=121.49246546 A15=120.52324076 A16=119.97055546 A17=119.80894129 A18=119.2227103 A19=118.91960527 A20=119.74668141 A21=120.10874291 A22=120.18736196 A23=119.76278477 A24=106.36978609 A25=106.75324721 A26=109.49001687 D1=4.59973819 D2=179.93925726 D3=-0.15140402 D4=0.04870241 D5=0.16696713 D6=179.88088789 D7=179.98729542 D8=179.98907618 D9=179.95075645 D10=179.9806137 D11=-177.79021772 D12=84.78553735 D13=-118.20398068 D14=-178.68826113 D15=0.20968274 D16=0.09806344 D17=-0.38639362 D18=-179.7873398 D19=179.89045041 D20=179.94574815 D21=-179.53952182 D22=179.09036856 D23=-153.84696003 D24=-167.25550094 D25=-34.66360941 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C14H12O2\BESSELMAN\14-Feb-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H12O2 benzoin E\\0,1\C,0.0792969173,-0.068926643,0.0333145907\C,0.0450609597,-0.1513 21997,1.5768973102\C,1.3153057567,0.0039370917,2.3590052841\C,2.558130 3118,0.3170895003,1.7870483243\C,3.6929021381,0.4447557437,2.588098879 3\C,3.6000029577,0.2646124907,3.9687445589\C,2.3664489016,-0.045505344 1,4.5492114742\C,1.2353449722,-0.1745654338,3.7506589851\H,0.267959646 9,-0.4143306082,4.1792370372\H,2.290085894,-0.1860238698,5.624002033\H ,4.4851763357,0.3660939213,4.5911147081\H,4.6493752622,0.6867145018,2. 1329563202\H,2.6558117069,0.4620730245,0.7168295271\O,-1.0103352666,-0 .3823739418,2.1392902221\C,0.4354251245,-1.4328983353,-0.5460573775\C, 1.5923670573,-1.6233185056,-1.3088376173\C,1.8850946074,-2.8757948903, -1.8528828394\C,1.017870406,-3.9478361561,-1.6405603877\C,-0.143490658 5,-3.7630492586,-0.8845675556\C,-0.4344182357,-2.5141024339,-0.3394354 489\H,-1.3329705576,-2.3598874336,0.2506155367\H,-0.8220570418,-4.5954 545497,-0.7179422883\H,1.2432809168,-4.9229401062,-2.0640507962\H,2.78 58095069,-3.0106983808,-2.4458507483\H,2.2655466633,-0.7872045548,-1.4 87066906\O,-1.2101733035,0.3618629158,-0.3728549538\H,-1.2630020393,0. 2211501304,-1.3312533867\H,0.8409841658,0.6603654335,-0.2783563078\\Ve rsion=EM64L-G09RevD.01\State=1-A\HF=-691.145495\RMSD=3.949e-09\RMSF=3. 147e-06\Dipole=1.4004955,-0.2489008,-0.6154718\Quadrupole=-3.9154265,- 1.3153248,5.2307513,4.8458961,3.4155538,0.8337372\PG=C01 [X(C14H12O2)] \\@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 1 hours 24 minutes 56.2 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:51:24 2017. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.chk" ------------------ C14H12O2 benzoin E ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0973884839,-0.0602202092,0.0222636825 C,0,0.0631525262,-0.1426155632,1.5658464019 C,0,1.3333973233,0.0126435255,2.3479543758 C,0,2.5762218784,0.3257959341,1.775997416 C,0,3.7109937047,0.4534621775,2.577047971 C,0,3.6180945242,0.2733189245,3.9576936506 C,0,2.3845404682,-0.0367989103,4.538160566 C,0,1.2534365388,-0.165859,3.7396080768 H,0,0.2860512135,-0.4056241744,4.1681861289 H,0,2.3081774606,-0.177317436,5.6129511247 H,0,4.5032679023,0.374800355,4.5800637998 H,0,4.6674668288,0.6954209356,2.1219054119 H,0,2.6739032734,0.4707794583,0.7057786188 O,0,-0.9922437,-0.373667508,2.1282393138 C,0,0.4535166911,-1.4241919016,-0.5571082858 C,0,1.6104586239,-1.6146120718,-1.3198885256 C,0,1.9031861739,-2.8670884565,-1.8639337477 C,0,1.0359619726,-3.9391297223,-1.6516112959 C,0,-0.1253990919,-3.7543428248,-0.8956184638 C,0,-0.4163266691,-2.5053960001,-0.3504863572 H,0,-1.3148789911,-2.3511809998,0.2395646285 H,0,-0.8039654752,-4.5867481159,-0.7289931966 H,0,1.2613724834,-4.9142336724,-2.0751017044 H,0,2.8039010735,-3.001991947,-2.4569016566 H,0,2.2836382298,-0.7784981211,-1.4981178143 O,0,-1.1920817369,0.3705693496,-0.3839058621 H,0,-1.2449104727,0.2298565641,-1.3423042949 H,0,0.8590757324,0.6690718673,-0.289407216 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5462 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5241 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4189 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0996 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4998 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.218 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4035 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4053 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3949 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3954 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3981 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3906 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0849 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3988 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.403 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3966 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0881 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3951 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0868 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.398 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0867 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3934 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0868 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.086 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9701 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 109.6934 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 106.3698 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 109.49 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 112.039 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.9012 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 110.3039 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.7584 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 119.3576 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.8463 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.0958 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.0694 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.8345 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.4498 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.7831 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.7671 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1467 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7336 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1196 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.8771 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0202 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.1027 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9883 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0886 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9231 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.7035 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.0344 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.262 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 121.4925 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 119.2634 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.2227 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5232 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.7628 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.7119 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 119.9706 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.8411 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1874 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.8089 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.0821 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.1087 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.2297 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0234 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.7467 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.2437 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 118.9196 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 120.8367 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 106.7532 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 84.7855 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -93.0047 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -153.847 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 28.3628 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -34.6636 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) 147.5462 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -118.204 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 63.4948 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 123.9021 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -54.3991 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 1.6056 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -176.6956 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -167.2555 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -47.3993 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) 74.0944 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 4.5997 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -175.6243 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -177.6436 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 2.1324 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 179.9393 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -0.1954 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.167 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -179.9677 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -179.8708 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 0.0927 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.0825 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.8809 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.1514 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 179.9508 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.9806 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.0828 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.0487 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) -179.9048 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.9461 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.0073 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 0.0357 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) -179.9696 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.9891 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.0162 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) -0.018 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.9802 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) 179.9873 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.0251 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -178.6883 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 0.7885 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.3864 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.0904 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 178.5987 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -1.4472 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.2585 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.7873 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.2097 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.8485 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.2673 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.3715 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.0981 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.9273 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.5395 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.2897 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.2251 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.9304 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9457 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.1012 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.0455 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) -179.9078 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 179.8905 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.0628 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097388 -0.060220 0.022264 2 6 0 0.063153 -0.142616 1.565846 3 6 0 1.333397 0.012644 2.347954 4 6 0 2.576222 0.325796 1.775997 5 6 0 3.710994 0.453462 2.577048 6 6 0 3.618095 0.273319 3.957694 7 6 0 2.384540 -0.036799 4.538161 8 6 0 1.253437 -0.165859 3.739608 9 1 0 0.286051 -0.405624 4.168186 10 1 0 2.308177 -0.177317 5.612951 11 1 0 4.503268 0.374800 4.580064 12 1 0 4.667467 0.695421 2.121905 13 1 0 2.673903 0.470779 0.705779 14 8 0 -0.992244 -0.373668 2.128239 15 6 0 0.453517 -1.424192 -0.557108 16 6 0 1.610459 -1.614612 -1.319889 17 6 0 1.903186 -2.867088 -1.863934 18 6 0 1.035962 -3.939130 -1.651611 19 6 0 -0.125399 -3.754343 -0.895618 20 6 0 -0.416327 -2.505396 -0.350486 21 1 0 -1.314879 -2.351181 0.239565 22 1 0 -0.803965 -4.586748 -0.728993 23 1 0 1.261372 -4.914234 -2.075102 24 1 0 2.803901 -3.001992 -2.456902 25 1 0 2.283638 -0.778498 -1.498118 26 8 0 -1.192082 0.370569 -0.383906 27 1 0 -1.244910 0.229857 -1.342304 28 1 0 0.859076 0.669072 -0.289407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546159 0.000000 3 C 2.634742 1.499773 0.000000 4 C 3.060916 2.564974 1.403500 0.000000 5 C 4.455214 3.832047 2.428944 1.394879 0.000000 6 C 5.290957 4.304828 2.806965 2.418274 1.395444 7 C 5.062108 3.772889 2.429887 2.792447 2.417808 8 C 3.894388 2.478418 1.405332 2.418109 2.788313 9 H 4.164561 2.625077 2.141291 3.391522 3.872981 10 H 6.013076 4.628218 3.412695 3.879070 3.403305 11 H 6.354098 5.391461 3.893783 3.402748 2.155449 12 H 5.085775 4.712878 3.410763 2.151646 1.086526 13 H 2.718011 2.816379 2.168775 1.084403 2.139511 14 O 2.391794 1.218003 2.367724 3.653392 4.796459 15 C 1.524112 2.510330 3.358285 3.607176 4.894862 16 C 2.550860 3.590041 4.022163 3.779205 4.886235 17 C 3.833687 4.750986 5.133957 4.888414 5.832370 18 C 4.327669 5.070691 5.630409 5.684232 6.658244 19 C 3.812963 4.374807 5.180641 5.575287 6.669554 20 C 2.526209 3.079767 4.084561 4.636047 5.861747 21 H 2.700041 2.921602 4.128721 4.966638 6.212024 22 H 4.676140 5.076268 5.932144 6.467900 7.531168 23 H 5.414356 6.120504 6.621384 6.634584 7.513674 24 H 4.703774 5.645373 5.859782 5.389197 6.172814 25 H 2.758110 3.837028 4.039942 3.467694 4.490217 26 O 1.418903 2.374975 3.737541 4.343650 5.728374 27 H 1.935964 3.210468 4.506979 4.932957 6.322366 28 H 1.099624 2.175844 2.758905 2.707827 4.049258 6 7 8 9 10 6 C 0.000000 7 C 1.398131 0.000000 8 C 2.414963 1.390589 0.000000 9 H 3.407020 2.162538 1.084897 0.000000 10 H 2.158433 1.086624 2.149889 2.495689 0.000000 11 H 1.086819 2.158744 3.400012 4.308552 2.487994 12 H 2.156263 3.403849 3.874838 4.959473 4.302943 13 H 3.391967 3.876663 3.409862 4.296299 4.963278 14 O 5.002071 4.162196 2.771782 2.407580 4.803598 15 C 5.768842 5.622764 4.548081 4.836727 6.562324 16 C 5.953802 6.115998 5.274927 5.773618 7.114555 17 C 6.833331 7.016342 6.254478 6.712705 7.956299 18 C 7.475054 7.440439 6.584080 6.849677 8.279108 19 C 7.334197 7.045984 6.021937 6.084844 7.815298 20 C 6.523667 6.151235 4.999041 5.031976 6.957403 21 H 6.711685 6.125357 4.860266 4.667144 6.835606 22 H 8.070929 7.655816 6.614043 6.530873 8.327591 23 H 8.298160 8.293739 7.507195 7.762567 9.090673 24 H 7.248283 7.609148 6.988871 7.548012 8.564289 25 H 5.714278 6.082512 5.373120 6.019667 7.136478 26 O 6.480489 6.097943 4.824073 4.848597 6.965220 27 H 7.193100 6.915482 5.676633 5.754406 7.820857 28 H 5.080027 5.111820 4.133472 4.620981 6.136294 11 12 13 14 15 11 H 0.000000 12 H 2.484412 0.000000 13 H 4.285542 2.455641 0.000000 14 O 6.064016 5.759802 4.022079 0.000000 15 C 6.784349 5.424689 3.180553 3.225665 0.000000 16 C 6.865533 5.150485 3.095658 4.494840 1.398788 17 C 7.667814 6.018275 4.282381 5.526130 2.427197 18 C 8.334625 6.993305 5.261885 5.577940 2.803942 19 C 8.273903 7.202598 5.315282 4.617803 2.424734 20 C 7.537126 6.496376 4.418465 3.319643 1.402969 21 H 7.753821 6.972335 4.908279 2.753497 2.149702 22 H 8.998321 8.121915 6.303390 5.094043 3.407722 23 H 9.098076 7.790030 6.223094 6.585105 3.890672 24 H 7.988082 6.173266 4.698892 6.507098 3.409248 25 H 6.572758 4.578170 2.563232 4.903647 2.156795 26 O 7.555000 6.381138 4.017872 2.627679 2.441139 27 H 8.254514 6.868312 4.428294 3.531679 2.497411 28 H 6.089210 4.507656 2.079258 3.218649 2.148929 16 17 18 19 20 16 C 0.000000 17 C 1.396557 0.000000 18 C 2.417327 1.395146 0.000000 19 C 2.787769 2.416612 1.398010 0.000000 20 C 2.416836 2.793114 2.420260 1.393440 0.000000 21 H 3.395884 3.879022 3.409484 2.161566 1.085974 22 H 3.874557 3.402057 2.157769 1.086791 2.150711 23 H 3.402897 2.155764 1.086730 2.158625 3.404625 24 H 2.154513 1.086783 2.156926 3.403592 3.879879 25 H 1.088128 2.154246 3.401448 3.875838 3.404269 26 O 3.559669 4.717372 5.014455 4.291219 2.978941 27 H 3.399368 4.446760 4.762195 4.162533 3.025204 28 H 2.615661 4.009206 4.808577 4.572011 3.421641 21 22 23 24 25 21 H 0.000000 22 H 2.489357 0.000000 23 H 4.308595 2.486941 0.000000 24 H 4.965766 4.302769 2.486329 0.000000 25 H 4.294438 4.962622 4.299098 2.476664 0.000000 26 O 2.794945 4.984447 6.067019 5.624888 3.826546 27 H 3.028029 4.875476 5.768892 5.299061 3.673107 28 H 3.758699 5.530152 5.875700 4.685839 2.363434 26 27 28 26 O 0.000000 27 H 0.970113 0.000000 28 H 2.074917 2.393378 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643845 1.056466 -1.015982 2 6 0 0.543865 1.308185 -0.058594 3 6 0 1.687741 0.338945 -0.020626 4 6 0 1.811295 -0.766209 -0.876887 5 6 0 2.910021 -1.619575 -0.775612 6 6 0 3.899171 -1.378296 0.178658 7 6 0 3.787137 -0.279034 1.035304 8 6 0 2.691014 0.570870 0.935726 9 1 0 2.583428 1.429901 1.589555 10 1 0 4.555621 -0.087633 1.779313 11 1 0 4.755150 -2.043643 0.254739 12 1 0 2.993553 -2.472175 -1.443919 13 1 0 1.056041 -0.974564 -1.626626 14 8 0 0.517429 2.272474 0.685031 15 6 0 -1.646579 0.118236 -0.354797 16 6 0 -1.950092 -1.131721 -0.904429 17 6 0 -2.892416 -1.964014 -0.296412 18 6 0 -3.542259 -1.548462 0.866107 19 6 0 -3.248460 -0.297736 1.417287 20 6 0 -2.306349 0.531752 0.812264 21 1 0 -2.069462 1.504567 1.232804 22 1 0 -3.753428 0.029942 2.322134 23 1 0 -4.276704 -2.194159 1.340079 24 1 0 -3.121536 -2.931917 -0.734321 25 1 0 -1.454514 -1.454978 -1.817627 26 8 0 -1.208492 2.327798 -1.295583 27 1 0 -2.064615 2.165846 -1.722132 28 1 0 -0.276491 0.590188 -1.941622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8829132 0.3469827 0.2993276 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1003.1124819745 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/73041/Gau-3129.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) = -691.145494967 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 264 NOA= 56 NOB= 56 NVA= 208 NVB= 208 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.34D-14 1.15D-09 XBig12= 1.90D+02 5.98D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.34D-14 1.15D-09 XBig12= 3.20D+01 9.43D-01. 84 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 2.55D-01 5.46D-02. 84 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 6.66D-04 2.30D-03. 84 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 6.83D-07 8.72D-05. 69 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 6.98D-10 2.49D-06. 10 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 5.74D-13 5.60D-08. 3 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 5.80D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 502 with 87 vectors. Isotropic polarizability for W= 0.000000 142.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.13598 -10.27362 -10.24884 -10.20530 Alpha occ. eigenvalues -- -10.20359 -10.20346 -10.20309 -10.20051 -10.19871 Alpha occ. eigenvalues -- -10.19827 -10.19679 -10.19646 -10.19592 -10.19460 Alpha occ. eigenvalues -- -10.19167 -1.04438 -1.01595 -0.86323 -0.85887 Alpha occ. eigenvalues -- -0.78045 -0.75988 -0.75363 -0.74932 -0.70032 Alpha occ. eigenvalues -- -0.63106 -0.61321 -0.61106 -0.59590 -0.55268 Alpha occ. eigenvalues -- -0.53371 -0.51273 -0.50008 -0.47395 -0.47086 Alpha occ. eigenvalues -- -0.45683 -0.44639 -0.43655 -0.42957 -0.42549 Alpha occ. eigenvalues -- -0.42297 -0.41943 -0.39294 -0.37571 -0.36561 Alpha occ. eigenvalues -- -0.36290 -0.35521 -0.35035 -0.34679 -0.33428 Alpha occ. eigenvalues -- -0.27999 -0.26248 -0.25895 -0.25745 -0.25344 Alpha occ. eigenvalues -- -0.23819 Alpha virt. eigenvalues -- -0.05824 -0.01279 -0.00768 -0.00437 0.04325 Alpha virt. eigenvalues -- 0.07591 0.08882 0.09671 0.11318 0.14455 Alpha virt. eigenvalues -- 0.14562 0.14980 0.15893 0.16497 0.16728 Alpha virt. eigenvalues -- 0.17394 0.18694 0.19012 0.20766 0.23433 Alpha virt. eigenvalues -- 0.24344 0.25407 0.27195 0.29296 0.29859 Alpha virt. eigenvalues -- 0.30478 0.31475 0.32510 0.33325 0.34825 Alpha virt. eigenvalues -- 0.37762 0.39053 0.46623 0.47888 0.50360 Alpha virt. eigenvalues -- 0.52264 0.52864 0.53003 0.53911 0.54534 Alpha virt. eigenvalues -- 0.54785 0.55622 0.55912 0.56913 0.58262 Alpha virt. eigenvalues -- 0.58642 0.58994 0.59642 0.59999 0.60311 Alpha virt. eigenvalues -- 0.60894 0.61102 0.61292 0.61991 0.62705 Alpha virt. eigenvalues -- 0.63484 0.65298 0.66208 0.66704 0.68355 Alpha virt. eigenvalues -- 0.70316 0.72490 0.74377 0.77829 0.78662 Alpha virt. eigenvalues -- 0.79939 0.80598 0.82249 0.82849 0.83673 Alpha virt. eigenvalues -- 0.83722 0.84181 0.84340 0.84804 0.86872 Alpha virt. eigenvalues -- 0.88771 0.88851 0.91036 0.92426 0.93493 Alpha virt. eigenvalues -- 0.93858 0.94288 0.95343 0.97285 0.99726 Alpha virt. eigenvalues -- 1.01684 1.02127 1.02723 1.03960 1.07498 Alpha virt. eigenvalues -- 1.08049 1.09465 1.11267 1.13758 1.14646 Alpha virt. eigenvalues -- 1.15575 1.17748 1.18716 1.21609 1.23800 Alpha virt. eigenvalues -- 1.24913 1.26421 1.28754 1.30807 1.35940 Alpha virt. eigenvalues -- 1.36830 1.40807 1.42167 1.42632 1.42970 Alpha virt. eigenvalues -- 1.44620 1.44963 1.46409 1.47442 1.48271 Alpha virt. eigenvalues -- 1.48451 1.49239 1.50295 1.50663 1.54483 Alpha virt. eigenvalues -- 1.60388 1.62519 1.69813 1.72425 1.74312 Alpha virt. eigenvalues -- 1.76526 1.77678 1.79447 1.80497 1.82177 Alpha virt. eigenvalues -- 1.84750 1.88428 1.88902 1.89448 1.89934 Alpha virt. eigenvalues -- 1.91599 1.94613 1.95322 1.97250 1.98897 Alpha virt. eigenvalues -- 1.99947 2.03387 2.04924 2.05474 2.06036 Alpha virt. eigenvalues -- 2.07158 2.12692 2.13240 2.13733 2.14030 Alpha virt. eigenvalues -- 2.14686 2.16205 2.16469 2.18500 2.22718 Alpha virt. eigenvalues -- 2.23773 2.27117 2.28331 2.30059 2.30360 Alpha virt. eigenvalues -- 2.30894 2.33834 2.38260 2.40724 2.42770 Alpha virt. eigenvalues -- 2.48381 2.51296 2.54607 2.56792 2.58670 Alpha virt. eigenvalues -- 2.59571 2.60605 2.62001 2.65042 2.66221 Alpha virt. eigenvalues -- 2.68058 2.71567 2.73676 2.74278 2.74855 Alpha virt. eigenvalues -- 2.75262 2.76531 2.79517 2.86379 2.90818 Alpha virt. eigenvalues -- 2.94413 2.99981 3.01631 3.06511 3.16089 Alpha virt. eigenvalues -- 3.40281 3.41507 3.81377 4.04859 4.07714 Alpha virt. eigenvalues -- 4.08747 4.10264 4.11411 4.14770 4.17336 Alpha virt. eigenvalues -- 4.29564 4.32549 4.35899 4.37840 4.44489 Alpha virt. eigenvalues -- 4.60384 4.70605 4.72754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.157457 0.243076 -0.101786 -0.007426 -0.000173 -0.000017 2 C 0.243076 4.721135 0.293235 -0.039155 0.004670 0.000342 3 C -0.101786 0.293235 4.950882 0.504636 -0.010495 -0.034879 4 C -0.007426 -0.039155 0.504636 5.030779 0.518248 -0.036262 5 C -0.000173 0.004670 -0.010495 0.518248 4.867139 0.549410 6 C -0.000017 0.000342 -0.034879 -0.036262 0.549410 4.851724 7 C -0.000107 0.006029 -0.021002 -0.040409 -0.027181 0.535051 8 C 0.010400 -0.030033 0.487431 -0.078742 -0.041785 -0.030734 9 H 0.000811 -0.011715 -0.043568 0.006230 0.000230 0.004354 10 H 0.000001 -0.000149 0.003455 0.000790 0.004550 -0.043607 11 H 0.000000 0.000007 0.000612 0.004889 -0.042374 0.359754 12 H 0.000015 -0.000136 0.003305 -0.038874 0.358778 -0.042246 13 H 0.005853 -0.011644 -0.040963 0.346664 -0.044434 0.004727 14 O -0.082626 0.543142 -0.081102 0.004069 -0.000067 -0.000012 15 C 0.327202 -0.027686 0.005839 -0.002083 -0.000035 0.000002 16 C -0.042364 0.000741 0.000640 -0.000575 -0.000027 0.000002 17 C 0.005458 -0.000195 -0.000037 0.000027 0.000001 0.000000 18 C 0.000401 0.000014 0.000000 0.000000 0.000000 0.000000 19 C 0.004687 0.000164 0.000002 0.000001 0.000000 0.000000 20 C -0.053656 -0.009043 0.000691 -0.000213 0.000007 0.000000 21 H -0.011360 0.000694 0.000502 -0.000025 0.000000 0.000000 22 H -0.000161 -0.000004 0.000000 0.000000 0.000000 0.000000 23 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000148 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.009713 0.000134 0.000053 -0.000712 0.000007 0.000000 26 O 0.226310 -0.040228 0.002114 0.000099 -0.000001 0.000000 27 H -0.026592 0.007093 -0.000218 0.000008 0.000000 0.000000 28 H 0.356140 -0.047686 -0.000547 -0.000170 0.000440 0.000002 7 8 9 10 11 12 1 C -0.000107 0.010400 0.000811 0.000001 0.000000 0.000015 2 C 0.006029 -0.030033 -0.011715 -0.000149 0.000007 -0.000136 3 C -0.021002 0.487431 -0.043568 0.003455 0.000612 0.003305 4 C -0.040409 -0.078742 0.006230 0.000790 0.004889 -0.038874 5 C -0.027181 -0.041785 0.000230 0.004550 -0.042374 0.358778 6 C 0.535051 -0.030734 0.004354 -0.043607 0.359754 -0.042246 7 C 4.904620 0.494524 -0.043070 0.360982 -0.042650 0.004509 8 C 0.494524 5.017942 0.354329 -0.039661 0.004410 0.000801 9 H -0.043070 0.354329 0.552122 -0.004653 -0.000151 0.000017 10 H 0.360982 -0.039661 -0.004653 0.584765 -0.005354 -0.000176 11 H -0.042650 0.004410 -0.000151 -0.005354 0.588446 -0.005385 12 H 0.004509 0.000801 0.000017 -0.000176 -0.005385 0.589202 13 H 0.000333 0.006026 -0.000148 0.000017 -0.000179 -0.005444 14 O 0.001057 -0.002443 0.018947 0.000003 0.000000 0.000000 15 C -0.000004 -0.000030 0.000000 0.000000 0.000000 -0.000002 16 C -0.000002 -0.000003 0.000001 0.000000 0.000000 -0.000002 17 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000100 -0.000015 0.000000 0.000000 0.000000 21 H 0.000000 -0.000010 -0.000004 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000004 26 O 0.000000 -0.000045 -0.000003 0.000000 0.000000 0.000000 27 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 28 H -0.000011 -0.000339 -0.000026 0.000000 0.000000 -0.000008 13 14 15 16 17 18 1 C 0.005853 -0.082626 0.327202 -0.042364 0.005458 0.000401 2 C -0.011644 0.543142 -0.027686 0.000741 -0.000195 0.000014 3 C -0.040963 -0.081102 0.005839 0.000640 -0.000037 0.000000 4 C 0.346664 0.004069 -0.002083 -0.000575 0.000027 0.000000 5 C -0.044434 -0.000067 -0.000035 -0.000027 0.000001 0.000000 6 C 0.004727 -0.000012 0.000002 0.000002 0.000000 0.000000 7 C 0.000333 0.001057 -0.000004 -0.000002 0.000000 0.000000 8 C 0.006026 -0.002443 -0.000030 -0.000003 -0.000001 0.000000 9 H -0.000148 0.018947 0.000000 0.000001 0.000000 0.000000 10 H 0.000017 0.000003 0.000000 0.000000 0.000000 0.000000 11 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005444 0.000000 -0.000002 -0.000002 0.000000 0.000000 13 H 0.598491 0.000007 -0.001110 0.002599 -0.000033 0.000000 14 O 0.000007 8.047017 -0.009287 -0.000019 0.000001 0.000000 15 C -0.001110 -0.009287 4.812906 0.533892 -0.017481 -0.035819 16 C 0.002599 -0.000019 0.533892 4.998777 0.519495 -0.036142 17 C -0.000033 0.000001 -0.017481 0.519495 4.862650 0.552059 18 C 0.000000 0.000000 -0.035819 -0.036142 0.552059 4.855071 19 C -0.000002 0.000126 -0.025882 -0.042979 -0.026682 0.541669 20 C -0.000048 0.001515 0.511387 -0.062253 -0.041683 -0.033870 21 H -0.000001 0.007929 -0.039277 0.005874 0.000320 0.004309 22 H 0.000000 0.000000 0.003699 0.000834 0.004592 -0.043311 23 H 0.000000 0.000000 0.000649 0.004814 -0.042877 0.359967 24 H 0.000000 0.000000 0.003800 -0.040185 0.357901 -0.042593 25 H 0.002447 -0.000001 -0.045720 0.351969 -0.044092 0.004692 26 O -0.000030 0.000928 -0.045835 0.001275 -0.000055 -0.000002 27 H 0.000014 0.000094 0.002734 0.001526 -0.000085 -0.000032 28 H 0.004242 0.003070 -0.059577 -0.009655 0.000344 -0.000031 19 20 21 22 23 24 1 C 0.004687 -0.053656 -0.011360 -0.000161 0.000008 -0.000148 2 C 0.000164 -0.009043 0.000694 -0.000004 0.000000 0.000000 3 C 0.000002 0.000691 0.000502 0.000000 0.000000 0.000000 4 C 0.000001 -0.000213 -0.000025 0.000000 0.000000 0.000000 5 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000003 -0.000100 -0.000010 0.000000 0.000000 0.000000 9 H 0.000000 -0.000015 -0.000004 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.000002 -0.000048 -0.000001 0.000000 0.000000 0.000000 14 O 0.000126 0.001515 0.007929 0.000000 0.000000 0.000000 15 C -0.025882 0.511387 -0.039277 0.003699 0.000649 0.003800 16 C -0.042979 -0.062253 0.005874 0.000834 0.004814 -0.040185 17 C -0.026682 -0.041683 0.000320 0.004592 -0.042877 0.357901 18 C 0.541669 -0.033870 0.004309 -0.043311 0.359967 -0.042593 19 C 4.879220 0.516379 -0.039645 0.359360 -0.042945 0.004687 20 C 0.516379 5.002703 0.353212 -0.039972 0.004552 0.000664 21 H -0.039645 0.353212 0.547126 -0.004783 -0.000154 0.000015 22 H 0.359360 -0.039972 -0.004783 0.588747 -0.005492 -0.000179 23 H -0.042945 0.004552 -0.000154 -0.005492 0.593651 -0.005571 24 H 0.004687 0.000664 0.000015 -0.000179 -0.005571 0.594554 25 H 0.000376 0.006144 -0.000155 0.000017 -0.000180 -0.005505 26 O 0.000399 0.001317 0.005463 0.000002 0.000000 0.000001 27 H -0.000164 0.000108 -0.000102 0.000003 0.000000 0.000001 28 H -0.000049 0.009347 0.000307 0.000003 0.000000 -0.000004 25 26 27 28 1 C -0.009713 0.226310 -0.026592 0.356140 2 C 0.000134 -0.040228 0.007093 -0.047686 3 C 0.000053 0.002114 -0.000218 -0.000547 4 C -0.000712 0.000099 0.000008 -0.000170 5 C 0.000007 -0.000001 0.000000 0.000440 6 C 0.000000 0.000000 0.000000 0.000002 7 C 0.000000 0.000000 0.000000 -0.000011 8 C 0.000003 -0.000045 0.000003 -0.000339 9 H 0.000000 -0.000003 0.000000 -0.000026 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000004 0.000000 0.000000 -0.000008 13 H 0.002447 -0.000030 0.000014 0.004242 14 O -0.000001 0.000928 0.000094 0.003070 15 C -0.045720 -0.045835 0.002734 -0.059577 16 C 0.351969 0.001275 0.001526 -0.009655 17 C -0.044092 -0.000055 -0.000085 0.000344 18 C 0.004692 -0.000002 -0.000032 -0.000031 19 C 0.000376 0.000399 -0.000164 -0.000049 20 C 0.006144 0.001317 0.000108 0.009347 21 H -0.000155 0.005463 -0.000102 0.000307 22 H 0.000017 0.000002 0.000003 0.000003 23 H -0.000180 0.000000 0.000000 0.000000 24 H -0.005505 0.000001 0.000001 -0.000004 25 H 0.608174 0.000033 0.000047 0.006508 26 O 0.000033 8.269351 0.229402 -0.041817 27 H 0.000047 0.229402 0.395204 -0.002485 28 H 0.006508 -0.041817 -0.002485 0.657402 Mulliken charges: 1 1 C -0.001691 2 C 0.397197 3 C 0.081200 4 C -0.171791 5 C -0.136909 6 C -0.117612 7 C -0.132669 8 C -0.151942 9 H 0.166313 10 H 0.139036 11 H 0.137975 12 H 0.135649 13 H 0.132618 14 O -0.452350 15 C 0.107717 16 C -0.188235 17 C -0.129628 18 C -0.126381 19 C -0.128720 20 C -0.167172 21 H 0.169767 22 H 0.136646 23 H 0.133577 24 H 0.132564 25 H 0.125476 26 O -0.608678 27 H 0.393441 28 H 0.124601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.122909 2 C 0.397197 3 C 0.081200 4 C -0.039173 5 C -0.001259 6 C 0.020363 7 C 0.006367 8 C 0.014370 14 O -0.452350 15 C 0.107717 16 C -0.062759 17 C 0.002936 18 C 0.007197 19 C 0.007926 20 C 0.002595 26 O -0.215236 APT charges: 1 1 C 0.389792 2 C 0.951212 3 C -0.271044 4 C 0.007225 5 C -0.065224 6 C 0.030362 7 C -0.040962 8 C 0.007955 9 H 0.075978 10 H 0.014594 11 H 0.018560 12 H 0.017428 13 H 0.036174 14 O -0.691400 15 C -0.052698 16 C -0.046151 17 C -0.011681 18 C -0.017458 19 C 0.013256 20 C -0.074230 21 H 0.072363 22 H 0.013041 23 H 0.015297 24 H 0.013072 25 H 0.019913 26 O -0.616274 27 H 0.257542 28 H -0.066642 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323151 2 C 0.951212 3 C -0.271044 4 C 0.043399 5 C -0.047795 6 C 0.048922 7 C -0.026368 8 C 0.083932 14 O -0.691400 15 C -0.052698 16 C -0.026239 17 C 0.001391 18 C -0.002162 19 C 0.026297 20 C -0.001866 26 O -0.358732 Electronic spatial extent (au): = 3830.6374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3281 Y= -3.7360 Z= -1.2058 Tot= 3.9394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1410 YY= -97.4276 ZZ= -86.1871 XY= -2.4212 XZ= 1.5102 YZ= 1.7440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1109 YY= -10.1757 ZZ= 1.0648 XY= -2.4212 XZ= 1.5102 YZ= 1.7440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2449 YYY= -21.9072 ZZZ= -5.4786 XYY= -6.6856 XXY= -11.2809 XXZ= 22.0830 XZZ= -10.5448 YZZ= 6.7587 YYZ= -8.9652 XYZ= 8.1246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3340.8995 YYYY= -1135.6087 ZZZZ= -536.0128 XXXY= -57.9600 XXXZ= 37.5204 YYYX= -3.1956 YYYZ= 10.0402 ZZZX= 15.0664 ZZZY= -0.2156 XXYY= -678.4990 XXZZ= -622.0084 YYZZ= -265.6106 XXYZ= -13.6777 YYXZ= 0.2346 ZZXY= -13.0901 N-N= 1.003112481974D+03 E-N=-3.613023180991D+03 KE= 6.846370218938D+02 Exact polarizability: 167.644 -3.511 142.898 -2.593 23.506 115.966 Approx polarizability: 228.344 -8.540 257.207 -5.733 58.812 206.427 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 --- -10.0974 -3.5232 0.0002 0.0005 0.0010 4.0850 Low frequencies --- 17.3288 24.8489 54.0510 Diagonal vibrational polarizability: 43.4663891 34.4067737 51.3874345 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 -- 14.4702 24.8449 54.0405 Red. masses -- 3.7314 5.9291 4.0171 Frc consts -- 0.0005 0.0022 0.0069 IR Inten -- 0.0477 0.9116 0.4414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.02 -0.09 0.04 0.00 -0.07 -0.02 2 6 0.01 0.01 0.02 -0.01 -0.11 0.09 0.00 -0.03 -0.03 3 6 0.01 0.01 0.03 0.05 -0.04 0.02 0.02 0.00 -0.01 4 6 -0.10 -0.11 0.16 0.08 -0.03 0.02 0.11 0.05 -0.06 5 6 -0.10 -0.11 0.16 0.14 0.05 -0.05 0.13 0.08 -0.04 6 6 0.01 0.01 0.02 0.19 0.12 -0.11 0.06 0.06 0.04 7 6 0.11 0.13 -0.12 0.16 0.11 -0.10 -0.03 0.00 0.10 8 6 0.11 0.12 -0.11 0.09 0.03 -0.03 -0.05 -0.03 0.07 9 1 0.18 0.20 -0.20 0.07 0.02 -0.02 -0.12 -0.06 0.11 10 1 0.20 0.22 -0.22 0.19 0.16 -0.15 -0.09 -0.02 0.16 11 1 0.01 0.02 0.01 0.24 0.18 -0.17 0.08 0.08 0.06 12 1 -0.18 -0.20 0.26 0.16 0.05 -0.05 0.20 0.12 -0.09 13 1 -0.19 -0.20 0.28 0.04 -0.08 0.07 0.16 0.06 -0.12 14 8 0.02 0.02 0.00 -0.08 -0.17 0.16 -0.02 -0.01 -0.05 15 6 0.00 -0.01 0.00 -0.05 -0.02 0.02 0.00 -0.04 0.01 16 6 -0.08 0.05 -0.10 -0.05 -0.05 0.07 -0.18 0.05 -0.08 17 6 -0.09 0.04 -0.13 -0.12 0.02 0.04 -0.22 0.09 -0.07 18 6 -0.03 -0.02 -0.07 -0.20 0.10 -0.03 -0.07 0.05 0.02 19 6 0.05 -0.08 0.02 -0.20 0.12 -0.08 0.12 -0.03 0.12 20 6 0.07 -0.07 0.05 -0.13 0.06 -0.05 0.15 -0.07 0.11 21 1 0.12 -0.12 0.12 -0.12 0.07 -0.09 0.28 -0.14 0.18 22 1 0.10 -0.13 0.07 -0.26 0.19 -0.14 0.23 -0.07 0.20 23 1 -0.04 -0.03 -0.09 -0.26 0.15 -0.06 -0.10 0.09 0.03 24 1 -0.15 0.09 -0.20 -0.12 0.00 0.08 -0.36 0.16 -0.14 25 1 -0.13 0.10 -0.14 0.01 -0.11 0.12 -0.28 0.08 -0.14 26 8 0.00 0.00 0.03 0.09 -0.07 -0.01 0.00 -0.08 -0.08 27 1 0.00 0.00 0.03 0.10 -0.04 -0.03 -0.02 -0.10 -0.04 28 1 0.02 0.02 0.02 0.04 -0.13 0.07 0.00 -0.10 -0.01 4 5 6 A A A Frequencies -- 98.1090 151.6059 165.7707 Red. masses -- 7.1558 5.1285 5.0096 Frc consts -- 0.0406 0.0695 0.0811 IR Inten -- 1.3751 0.4453 1.6005 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.12 -0.03 0.02 0.00 -0.10 0.06 -0.03 2 6 -0.10 -0.08 0.05 -0.03 -0.05 0.03 0.00 -0.08 -0.11 3 6 -0.07 -0.03 0.02 -0.14 -0.17 0.17 0.04 -0.06 -0.15 4 6 -0.06 -0.04 0.03 -0.09 -0.14 0.14 0.14 -0.10 -0.09 5 6 -0.05 -0.02 0.02 0.06 0.03 -0.03 0.16 -0.07 0.08 6 6 -0.03 0.02 -0.01 0.14 0.14 -0.14 0.07 0.00 0.16 7 6 -0.03 0.03 -0.02 0.02 0.03 -0.01 -0.01 0.07 0.05 8 6 -0.06 0.00 0.00 -0.12 -0.13 0.15 -0.02 0.03 -0.11 9 1 -0.07 0.00 0.00 -0.17 -0.17 0.18 -0.11 0.07 -0.18 10 1 -0.01 0.06 -0.05 0.05 0.09 -0.06 -0.08 0.15 0.10 11 1 -0.01 0.05 -0.03 0.29 0.31 -0.32 0.06 0.01 0.29 12 1 -0.05 -0.03 0.04 0.14 0.09 -0.11 0.24 -0.12 0.15 13 1 -0.08 -0.08 0.06 -0.13 -0.21 0.19 0.20 -0.16 -0.14 14 8 -0.26 -0.23 0.24 0.13 0.10 -0.16 0.06 -0.13 -0.06 15 6 -0.04 0.09 -0.13 -0.08 0.06 -0.04 -0.11 0.06 -0.06 16 6 -0.05 0.07 -0.09 -0.05 0.05 -0.04 -0.09 0.05 -0.05 17 6 0.08 0.02 0.04 0.02 -0.01 0.00 -0.01 0.00 0.01 18 6 0.23 -0.01 0.14 0.06 -0.05 0.04 0.05 -0.04 0.06 19 6 0.20 0.03 0.07 0.00 -0.03 0.01 -0.02 -0.01 0.02 20 6 0.07 0.08 -0.07 -0.08 0.03 -0.02 -0.10 0.04 -0.04 21 1 0.09 0.08 -0.10 -0.11 0.04 -0.03 -0.13 0.06 -0.06 22 1 0.31 0.00 0.13 0.02 -0.06 0.04 0.01 -0.03 0.04 23 1 0.35 -0.06 0.26 0.14 -0.11 0.08 0.13 -0.09 0.11 24 1 0.09 0.00 0.09 0.06 -0.02 0.00 0.03 -0.02 0.03 25 1 -0.13 0.08 -0.14 -0.07 0.08 -0.06 -0.12 0.08 -0.07 26 8 0.14 0.07 -0.18 0.07 0.06 -0.01 -0.04 0.15 0.21 27 1 0.14 0.14 -0.22 0.13 0.12 -0.15 -0.08 0.27 0.26 28 1 0.06 0.00 -0.08 -0.01 0.00 0.02 -0.20 0.14 -0.12 7 8 9 A A A Frequencies -- 192.2166 243.8781 269.7099 Red. masses -- 4.5443 4.6706 1.5584 Frc consts -- 0.0989 0.1637 0.0668 IR Inten -- 0.2688 5.8078 82.0587 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.07 -0.02 0.05 0.01 0.01 -0.01 0.00 2 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.05 -0.01 -0.01 -0.01 3 6 -0.07 -0.07 0.04 -0.09 -0.10 -0.09 -0.02 0.00 -0.03 4 6 -0.06 -0.07 0.05 -0.02 -0.13 -0.05 -0.02 0.00 -0.03 5 6 0.00 0.00 0.01 0.04 -0.05 0.02 -0.02 0.01 -0.01 6 6 0.03 0.07 -0.04 0.02 0.06 0.01 -0.04 0.03 0.01 7 6 -0.02 0.03 0.00 -0.08 0.07 -0.01 -0.04 0.04 0.00 8 6 -0.08 -0.04 0.04 -0.14 -0.03 -0.06 -0.04 0.02 -0.02 9 1 -0.12 -0.05 0.05 -0.23 -0.02 -0.09 -0.07 0.03 -0.04 10 1 -0.01 0.07 -0.02 -0.11 0.15 0.00 -0.05 0.04 0.00 11 1 0.09 0.14 -0.10 0.08 0.14 0.04 -0.04 0.03 0.03 12 1 0.03 0.01 0.00 0.12 -0.07 0.06 0.00 0.00 0.00 13 1 -0.07 -0.10 0.07 0.02 -0.20 -0.07 -0.02 0.00 -0.03 14 8 -0.05 -0.05 0.01 0.01 -0.09 0.04 -0.01 -0.01 -0.02 15 6 0.14 -0.10 -0.08 0.07 0.09 0.18 0.02 -0.04 0.00 16 6 0.09 -0.11 -0.02 0.18 0.10 0.12 0.03 -0.05 0.03 17 6 0.00 0.02 0.02 0.12 0.06 -0.05 -0.02 -0.02 0.02 18 6 -0.01 0.16 -0.03 -0.06 0.04 -0.14 -0.04 0.01 -0.01 19 6 0.11 0.14 -0.07 -0.04 -0.04 0.03 0.01 -0.01 0.01 20 6 0.20 0.01 -0.09 0.06 -0.01 0.21 0.05 -0.04 0.01 21 1 0.28 0.01 -0.16 0.05 -0.05 0.32 0.06 -0.04 0.01 22 1 0.13 0.24 -0.09 -0.13 -0.11 0.00 0.02 0.01 0.00 23 1 -0.10 0.26 -0.04 -0.17 0.05 -0.30 -0.09 0.05 -0.04 24 1 -0.09 0.02 0.07 0.17 0.09 -0.13 -0.03 -0.02 0.02 25 1 0.07 -0.19 0.00 0.27 0.17 0.15 0.03 -0.08 0.04 26 8 -0.19 -0.02 0.19 -0.02 0.01 -0.14 0.08 0.05 0.09 27 1 -0.28 -0.08 0.39 -0.14 -0.04 0.12 0.51 0.12 -0.80 28 1 0.03 0.19 -0.15 -0.09 -0.08 0.05 0.00 0.03 -0.01 10 11 12 A A A Frequencies -- 314.5927 345.6442 389.6612 Red. masses -- 2.3763 6.7452 6.3268 Frc consts -- 0.1386 0.4748 0.5660 IR Inten -- 48.9720 2.6435 3.5165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.08 -0.02 0.13 -0.07 0.22 -0.10 2 6 -0.01 0.03 0.01 0.06 0.03 0.13 0.00 0.14 0.01 3 6 0.02 -0.01 0.01 -0.07 -0.04 -0.09 0.00 0.02 -0.01 4 6 0.05 -0.03 0.02 -0.07 -0.03 -0.11 0.04 -0.01 0.03 5 6 0.05 -0.03 0.02 -0.03 0.03 -0.02 0.04 -0.04 0.05 6 6 0.07 -0.05 0.00 -0.11 0.10 0.04 0.09 -0.03 0.00 7 6 0.05 -0.05 0.00 -0.12 0.12 0.00 0.05 -0.04 0.00 8 6 0.04 -0.05 0.00 -0.13 0.06 -0.08 0.02 -0.06 0.01 9 1 0.07 -0.06 0.02 -0.23 0.09 -0.15 0.04 -0.10 0.06 10 1 0.05 -0.04 0.00 -0.15 0.17 0.02 0.04 0.00 0.00 11 1 0.07 -0.05 -0.01 -0.10 0.11 0.11 0.11 -0.01 -0.03 12 1 0.03 -0.03 0.01 0.06 0.01 0.02 0.00 -0.05 0.07 13 1 0.05 -0.04 0.02 -0.03 -0.06 -0.13 0.06 -0.04 0.01 14 8 -0.02 0.01 0.04 0.39 -0.03 0.23 0.13 0.03 0.15 15 6 0.00 0.03 0.02 0.03 -0.06 -0.03 -0.04 -0.02 -0.14 16 6 0.00 0.07 -0.02 -0.07 -0.02 -0.08 -0.01 -0.16 0.06 17 6 0.02 0.04 -0.03 -0.05 0.00 -0.02 -0.07 -0.11 0.12 18 6 0.05 0.01 0.00 0.08 -0.02 0.07 -0.21 -0.02 0.02 19 6 0.00 0.02 0.00 0.01 0.04 -0.03 0.02 -0.08 0.03 20 6 -0.03 0.05 0.00 -0.04 0.03 -0.11 0.07 -0.16 -0.03 21 1 -0.08 0.08 -0.03 -0.06 0.06 -0.18 0.14 -0.20 0.04 22 1 -0.01 0.00 0.00 0.02 0.07 -0.04 0.14 -0.01 0.07 23 1 0.09 -0.02 0.01 0.18 -0.06 0.17 -0.32 0.08 -0.03 24 1 0.02 0.05 -0.05 -0.10 0.00 0.00 -0.03 -0.15 0.18 25 1 0.01 0.10 -0.03 -0.11 -0.03 -0.10 -0.01 -0.33 0.12 26 8 -0.23 -0.05 -0.01 -0.05 -0.14 -0.07 -0.08 0.25 -0.21 27 1 0.22 -0.24 -0.85 0.00 -0.31 -0.10 -0.13 0.22 -0.11 28 1 -0.01 0.04 0.02 0.27 -0.03 0.21 0.03 0.27 -0.08 13 14 15 A A A Frequencies -- 412.4591 417.2691 439.3316 Red. masses -- 2.9310 2.9956 4.0302 Frc consts -- 0.2938 0.3073 0.4583 IR Inten -- 0.2048 0.1667 0.7801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 0.05 2 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.13 -0.07 0.15 3 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.16 -0.16 0.17 4 6 -0.09 -0.11 0.12 -0.03 -0.04 0.04 0.07 0.03 -0.07 5 6 0.10 0.11 -0.13 0.04 0.04 -0.05 0.10 0.06 -0.08 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.08 -0.15 0.15 7 6 -0.10 -0.11 0.13 -0.03 -0.04 0.04 0.07 0.06 -0.11 8 6 0.10 0.11 -0.14 0.04 0.04 -0.06 0.03 0.02 -0.08 9 1 0.21 0.24 -0.28 0.08 0.09 -0.11 0.15 0.14 -0.22 10 1 -0.21 -0.24 0.28 -0.07 -0.07 0.09 0.17 0.22 -0.25 11 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.19 -0.28 0.32 12 1 0.20 0.22 -0.25 0.08 0.08 -0.10 0.19 0.17 -0.21 13 1 -0.23 -0.27 0.31 -0.07 -0.09 0.09 0.20 0.13 -0.23 14 8 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.08 -0.03 15 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.06 0.01 -0.04 16 6 -0.05 0.02 -0.04 0.15 -0.09 0.12 0.02 -0.02 -0.03 17 6 0.05 -0.03 0.04 -0.13 0.08 -0.10 0.05 -0.01 0.01 18 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.06 -0.04 19 6 -0.05 0.03 -0.04 0.15 -0.09 0.11 0.04 0.02 0.01 20 6 0.06 -0.03 0.04 -0.14 0.08 -0.11 0.05 -0.01 0.01 21 1 0.12 -0.07 0.08 -0.29 0.17 -0.22 0.12 -0.03 0.02 22 1 -0.10 0.06 -0.08 0.32 -0.19 0.24 0.06 0.00 0.03 23 1 -0.01 0.01 0.00 -0.03 0.02 -0.03 -0.05 0.08 -0.07 24 1 0.11 -0.07 0.09 -0.28 0.17 -0.23 0.07 -0.05 0.07 25 1 -0.11 0.05 -0.08 0.33 -0.19 0.25 0.06 -0.02 0.00 26 8 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 27 1 0.00 0.01 -0.02 -0.03 0.01 0.06 -0.03 0.02 0.03 28 1 0.01 0.01 0.00 0.01 0.00 0.00 0.06 0.01 0.09 16 17 18 A A A Frequencies -- 473.9087 523.4097 607.6454 Red. masses -- 6.2771 4.1271 4.6337 Frc consts -- 0.8306 0.6662 1.0080 IR Inten -- 1.7805 7.4043 40.0730 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.13 0.09 0.10 -0.11 0.24 0.03 -0.09 2 6 -0.07 0.20 0.12 0.06 0.01 -0.09 0.13 0.06 -0.02 3 6 -0.07 0.02 -0.15 -0.05 -0.09 0.11 0.01 -0.06 0.02 4 6 0.05 -0.14 -0.06 -0.01 0.00 0.02 -0.02 -0.06 -0.03 5 6 0.11 -0.12 0.04 0.02 0.05 -0.06 0.02 -0.02 -0.06 6 6 0.15 -0.04 0.00 -0.07 -0.04 0.06 -0.06 0.01 0.03 7 6 -0.06 -0.06 -0.04 0.04 0.04 -0.03 -0.01 0.04 -0.01 8 6 -0.10 -0.11 -0.15 0.01 0.01 0.02 -0.03 0.00 0.01 9 1 -0.13 -0.14 -0.11 0.07 0.10 -0.08 -0.04 0.06 -0.06 10 1 -0.18 0.05 0.05 0.13 0.11 -0.14 0.05 0.08 -0.08 11 1 0.21 0.03 0.04 -0.09 -0.07 0.08 -0.04 0.03 0.05 12 1 0.11 -0.16 0.09 0.10 0.13 -0.15 0.11 0.01 -0.09 13 1 0.12 -0.32 -0.09 0.02 0.09 -0.05 0.01 -0.02 -0.06 14 8 -0.21 0.28 0.06 -0.02 -0.06 -0.01 -0.07 0.04 0.02 15 6 0.11 -0.08 0.04 0.25 -0.05 0.12 0.02 0.17 -0.13 16 6 -0.02 -0.03 -0.03 -0.01 0.02 0.07 -0.06 0.16 0.05 17 6 -0.06 0.01 -0.01 -0.13 0.06 -0.02 0.06 0.05 0.14 18 6 0.05 -0.04 0.08 0.05 -0.15 0.15 -0.22 -0.06 0.00 19 6 -0.04 0.02 -0.04 -0.11 -0.01 -0.08 0.04 -0.13 0.01 20 6 0.00 -0.03 -0.05 -0.01 -0.05 -0.02 -0.05 -0.03 -0.08 21 1 -0.05 0.01 -0.10 -0.24 0.04 -0.08 -0.03 -0.14 0.16 22 1 -0.09 0.10 -0.10 -0.28 0.16 -0.23 0.30 -0.13 0.16 23 1 0.11 -0.07 0.14 0.11 -0.19 0.20 -0.19 -0.10 -0.01 24 1 -0.15 0.05 -0.05 -0.28 0.19 -0.23 0.39 -0.04 0.16 25 1 -0.10 -0.03 -0.07 -0.20 0.04 -0.05 0.01 -0.04 0.15 26 8 0.10 0.00 0.03 -0.03 0.09 -0.03 -0.03 -0.12 0.08 27 1 0.02 0.00 0.19 -0.03 0.03 -0.02 0.04 -0.33 0.03 28 1 0.27 0.03 0.20 -0.03 0.12 -0.17 0.27 0.07 -0.10 19 20 21 A A A Frequencies -- 631.3942 633.1434 683.2302 Red. masses -- 6.3892 6.4211 6.3449 Frc consts -- 1.5007 1.5166 1.7450 IR Inten -- 0.5615 0.2695 21.5460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 0.00 0.00 0.02 0.09 0.14 2 6 -0.02 -0.04 0.01 0.00 -0.02 0.00 -0.01 -0.17 0.21 3 6 0.05 0.04 0.06 -0.04 -0.06 -0.09 0.17 -0.16 0.02 4 6 0.16 -0.01 0.09 -0.21 0.02 -0.14 0.02 -0.09 -0.23 5 6 0.05 -0.18 -0.10 -0.10 0.23 0.13 -0.08 -0.18 -0.07 6 6 -0.04 -0.03 -0.08 0.04 0.07 0.08 -0.13 0.21 -0.08 7 6 -0.17 0.01 -0.10 0.23 -0.02 0.16 0.06 0.03 0.20 8 6 -0.05 0.17 0.09 0.09 -0.21 -0.11 0.15 0.10 0.06 9 1 0.01 0.14 0.14 -0.03 -0.18 -0.17 -0.09 0.14 -0.02 10 1 -0.12 -0.11 -0.12 0.16 0.08 0.21 0.09 -0.27 0.24 11 1 0.05 0.11 0.11 -0.08 -0.12 -0.17 -0.14 0.20 -0.08 12 1 -0.04 -0.18 -0.12 0.02 0.19 0.19 0.08 -0.36 0.17 13 1 0.08 0.09 0.14 -0.13 -0.10 -0.18 -0.11 0.02 -0.13 14 8 0.01 -0.01 -0.02 -0.02 -0.01 -0.03 -0.09 0.06 -0.10 15 6 0.02 -0.08 -0.08 0.02 -0.05 -0.06 0.01 0.02 -0.01 16 6 0.16 -0.01 -0.20 0.12 0.00 -0.15 0.01 -0.01 0.04 17 6 0.10 0.25 0.04 0.08 0.20 0.04 -0.04 -0.01 -0.01 18 6 -0.01 0.08 0.09 -0.01 0.05 0.07 0.01 -0.03 0.02 19 6 -0.17 0.02 0.22 -0.12 0.01 0.17 0.02 0.00 -0.07 20 6 -0.09 -0.23 -0.04 -0.08 -0.18 -0.03 0.05 -0.01 -0.01 21 1 -0.02 -0.21 -0.14 -0.03 -0.16 -0.10 0.02 -0.01 0.00 22 1 -0.11 0.15 0.20 -0.08 0.10 0.16 0.00 0.05 -0.09 23 1 0.04 -0.15 -0.15 0.02 -0.12 -0.12 0.00 0.01 0.07 24 1 -0.01 0.24 0.13 0.01 0.19 0.10 -0.06 0.01 -0.05 25 1 0.09 -0.12 -0.20 0.05 -0.08 -0.15 0.00 -0.03 0.04 26 8 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.07 0.11 -0.08 27 1 0.00 -0.02 -0.01 0.01 -0.02 -0.01 -0.05 -0.13 -0.04 28 1 0.04 0.03 0.03 0.01 0.02 -0.01 0.12 0.15 0.16 22 23 24 A A A Frequencies -- 698.7106 710.0238 716.0890 Red. masses -- 3.4142 1.9586 1.8033 Frc consts -- 0.9820 0.5818 0.5448 IR Inten -- 6.2924 39.4275 34.2893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 -0.09 -0.07 0.04 0.09 0.10 -0.08 -0.04 -0.05 0.03 3 6 -0.12 -0.02 0.08 -0.01 -0.06 0.04 -0.02 0.01 0.01 4 6 0.07 0.14 -0.03 -0.01 -0.04 -0.02 0.02 0.04 -0.01 5 6 -0.08 -0.04 0.17 -0.04 -0.07 0.02 0.00 0.01 0.02 6 6 0.13 0.02 -0.08 -0.04 0.02 0.00 0.03 0.00 -0.02 7 6 -0.12 -0.13 0.06 -0.02 -0.02 0.07 -0.01 -0.01 -0.01 8 6 0.04 0.06 -0.13 0.02 0.01 0.01 0.00 0.01 -0.02 9 1 0.25 0.20 -0.29 0.17 0.23 -0.25 -0.02 -0.04 0.04 10 1 -0.10 0.02 0.01 0.21 0.17 -0.21 -0.08 -0.06 0.08 11 1 0.32 0.23 -0.34 0.20 0.29 -0.30 -0.03 -0.06 0.05 12 1 -0.10 0.07 0.02 0.24 0.17 -0.25 -0.10 -0.07 0.10 13 1 0.28 0.27 -0.27 0.20 0.24 -0.32 -0.04 -0.04 0.07 14 8 0.05 -0.03 -0.02 -0.03 0.01 0.04 0.01 -0.01 -0.02 15 6 0.02 0.06 -0.04 -0.01 -0.06 0.05 0.10 -0.03 0.05 16 6 0.02 0.05 0.06 -0.04 -0.04 -0.07 -0.05 0.04 -0.02 17 6 -0.03 0.07 0.01 0.03 -0.07 0.00 0.10 -0.04 0.09 18 6 -0.03 -0.06 0.04 0.01 0.06 -0.05 -0.06 0.01 -0.02 19 6 -0.01 -0.02 -0.07 0.01 0.01 0.08 0.10 -0.06 0.05 20 6 0.04 -0.03 -0.02 -0.05 0.03 0.01 -0.04 0.02 -0.05 21 1 0.04 -0.07 0.08 -0.06 0.08 -0.08 -0.34 0.18 -0.26 22 1 0.05 0.03 -0.06 -0.04 -0.04 0.07 -0.13 0.10 -0.14 23 1 0.04 -0.10 0.09 -0.05 0.09 -0.10 -0.41 0.21 -0.29 24 1 0.07 0.07 -0.04 -0.04 -0.08 0.05 -0.15 0.12 -0.14 25 1 0.06 -0.03 0.11 -0.06 0.03 -0.10 -0.37 0.22 -0.26 26 8 0.00 -0.03 0.02 0.01 0.01 0.00 0.00 0.01 -0.01 27 1 0.01 -0.02 0.00 0.00 0.03 0.00 -0.01 0.01 0.01 28 1 0.06 0.01 -0.03 -0.09 -0.03 -0.02 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 770.6049 786.2818 830.0232 Red. masses -- 1.9704 2.5810 3.6400 Frc consts -- 0.6894 0.9401 1.4775 IR Inten -- 41.0351 7.1447 25.7389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.04 0.02 0.15 0.25 0.13 0.09 2 6 0.00 0.03 0.02 -0.06 -0.10 0.04 0.09 -0.11 0.01 3 6 0.03 0.02 -0.03 0.09 0.11 -0.12 0.01 0.01 -0.01 4 6 -0.02 -0.04 0.00 -0.05 -0.03 0.09 0.00 0.05 0.04 5 6 0.00 -0.02 -0.02 -0.01 0.02 0.02 -0.01 0.08 0.06 6 6 -0.03 -0.01 0.03 -0.04 -0.07 0.07 0.04 -0.04 0.01 7 6 0.01 0.01 0.01 0.00 0.00 -0.02 -0.07 -0.02 -0.06 8 6 0.00 -0.01 0.03 -0.04 -0.04 0.04 -0.05 -0.02 -0.04 9 1 0.01 0.03 -0.02 0.00 -0.01 0.01 -0.03 -0.02 -0.04 10 1 0.11 0.09 -0.11 0.20 0.26 -0.30 -0.10 0.10 -0.07 11 1 0.07 0.11 -0.10 0.23 0.23 -0.30 0.07 0.00 -0.04 12 1 0.14 0.09 -0.14 0.24 0.36 -0.37 -0.09 0.13 -0.01 13 1 0.03 0.03 -0.07 0.10 0.12 -0.10 0.01 0.01 0.05 14 8 0.01 0.03 0.03 0.00 -0.04 -0.06 -0.05 -0.06 -0.09 15 6 -0.12 0.08 -0.11 0.06 -0.01 0.02 -0.08 0.05 -0.06 16 6 0.07 -0.01 0.07 -0.01 0.05 0.00 -0.01 -0.08 -0.03 17 6 0.01 0.03 0.01 0.01 0.05 0.03 -0.03 -0.13 -0.04 18 6 0.06 -0.06 0.07 -0.06 -0.02 0.01 0.09 0.02 0.00 19 6 0.00 -0.01 -0.03 0.05 -0.02 -0.07 -0.05 0.03 0.11 20 6 0.07 -0.04 0.03 0.02 -0.02 -0.07 -0.02 0.03 0.09 21 1 -0.07 0.03 -0.05 0.00 -0.03 -0.05 0.02 0.03 0.09 22 1 -0.33 0.22 -0.29 0.17 0.03 -0.02 -0.30 0.00 -0.02 23 1 -0.36 0.17 -0.26 0.03 -0.05 0.10 -0.18 0.18 -0.19 24 1 -0.35 0.27 -0.32 0.14 0.01 0.05 -0.29 -0.06 -0.06 25 1 -0.12 0.09 -0.07 0.01 -0.01 0.04 0.06 -0.09 0.00 26 8 0.01 -0.05 0.03 -0.01 0.04 -0.04 -0.05 0.06 -0.02 27 1 0.01 0.04 0.00 -0.01 -0.05 -0.01 0.02 -0.46 0.04 28 1 -0.01 -0.05 -0.04 0.01 0.01 0.18 0.36 0.23 0.09 28 29 30 A A A Frequencies -- 858.7932 864.7883 873.8589 Red. masses -- 1.2659 1.2598 3.5677 Frc consts -- 0.5501 0.5551 1.6052 IR Inten -- 0.5825 1.0040 8.3336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.01 0.02 -0.08 0.01 0.30 2 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.15 0.09 -0.18 3 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.05 -0.07 0.07 4 6 -0.04 -0.04 0.05 -0.02 -0.02 0.03 0.01 0.02 0.00 5 6 -0.02 -0.02 0.03 -0.02 -0.01 0.02 0.02 0.05 -0.02 6 6 0.01 0.02 -0.02 0.01 0.01 -0.01 0.04 0.02 -0.04 7 6 0.03 0.04 -0.04 0.02 0.02 -0.03 -0.03 -0.02 0.00 8 6 0.03 0.03 -0.04 0.02 0.02 -0.02 -0.02 -0.02 0.01 9 1 -0.16 -0.19 0.22 -0.10 -0.11 0.13 0.15 0.19 -0.23 10 1 -0.25 -0.28 0.33 -0.16 -0.17 0.20 -0.01 0.04 -0.04 11 1 -0.08 -0.09 0.11 -0.04 -0.05 0.06 -0.14 -0.19 0.20 12 1 0.14 0.17 -0.19 0.10 0.12 -0.13 -0.25 -0.21 0.28 13 1 0.24 0.27 -0.32 0.14 0.16 -0.18 -0.01 0.02 0.02 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.06 -0.01 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 -0.01 16 6 -0.03 0.02 -0.03 0.05 -0.03 0.03 0.01 0.02 -0.01 17 6 -0.02 0.02 -0.02 0.04 -0.03 0.04 0.01 0.05 0.03 18 6 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.06 19 6 0.03 -0.02 0.02 -0.04 0.03 -0.04 0.07 -0.02 -0.10 20 6 0.03 -0.02 0.01 -0.04 0.02 -0.04 0.03 -0.06 -0.09 21 1 -0.17 0.09 -0.14 0.30 -0.18 0.23 0.13 -0.10 -0.05 22 1 -0.20 0.12 -0.16 0.32 -0.17 0.23 0.08 0.16 -0.17 23 1 -0.06 0.03 -0.04 0.02 -0.01 0.02 -0.20 0.13 -0.05 24 1 0.15 -0.08 0.11 -0.30 0.17 -0.22 -0.04 0.11 -0.05 25 1 0.22 -0.13 0.17 -0.31 0.18 -0.24 0.11 -0.07 0.08 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 27 1 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.01 -0.10 0.01 28 1 -0.03 -0.01 0.01 -0.01 0.00 0.03 -0.23 -0.14 0.31 31 32 33 A A A Frequencies -- 932.1946 944.5257 973.2614 Red. masses -- 1.4378 1.4454 1.3581 Frc consts -- 0.7361 0.7597 0.7580 IR Inten -- 0.5199 2.4376 0.5028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.01 0.00 0.03 0.00 0.01 0.00 2 6 -0.05 0.00 0.00 0.03 0.03 -0.04 -0.02 0.00 -0.01 3 6 -0.01 0.01 -0.01 -0.03 -0.04 0.04 -0.01 0.01 -0.01 4 6 0.00 -0.01 0.00 0.06 0.07 -0.08 0.00 0.00 0.00 5 6 0.00 -0.01 -0.02 -0.03 -0.03 0.04 0.00 -0.01 0.00 6 6 -0.01 0.00 0.00 -0.04 -0.05 0.06 0.01 0.01 -0.01 7 6 0.02 0.00 0.02 0.02 0.03 -0.04 0.01 0.00 0.01 8 6 0.01 0.00 0.01 0.02 0.03 -0.03 0.00 0.00 0.01 9 1 0.00 -0.01 0.02 -0.15 -0.17 0.20 0.03 0.03 -0.02 10 1 0.05 0.01 -0.02 -0.15 -0.16 0.19 0.02 0.00 0.00 11 1 0.00 0.01 -0.02 0.24 0.27 -0.31 -0.04 -0.05 0.04 12 1 0.00 -0.04 0.02 0.18 0.21 -0.24 0.02 0.01 -0.02 13 1 0.00 -0.01 0.00 -0.32 -0.35 0.42 0.02 0.01 -0.02 14 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 6 0.05 -0.03 0.04 -0.01 0.00 0.00 0.01 -0.01 0.01 16 6 -0.08 0.05 -0.06 0.00 0.00 0.00 0.05 -0.03 0.03 17 6 0.03 -0.01 0.02 -0.01 0.01 0.00 -0.07 0.04 -0.05 18 6 0.07 -0.04 0.05 0.01 0.00 0.01 0.02 -0.02 0.02 19 6 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.05 -0.03 0.04 20 6 -0.06 0.04 -0.04 0.00 -0.01 -0.01 -0.07 0.05 -0.05 21 1 0.33 -0.20 0.28 0.04 -0.03 0.01 0.37 -0.21 0.30 22 1 0.07 -0.05 0.06 -0.01 0.03 -0.03 -0.27 0.15 -0.20 23 1 -0.39 0.22 -0.31 -0.04 0.03 -0.02 -0.18 0.10 -0.13 24 1 -0.14 0.08 -0.11 0.04 -0.01 0.03 0.40 -0.24 0.32 25 1 0.44 -0.27 0.34 0.02 -0.01 0.01 -0.29 0.17 -0.23 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.05 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 28 1 0.01 0.00 -0.02 -0.05 -0.04 0.04 0.03 0.01 0.01 34 35 36 A A A Frequencies -- 983.6249 988.6274 999.8170 Red. masses -- 1.3492 4.4481 1.2982 Frc consts -- 0.7691 2.5615 0.7646 IR Inten -- 0.8398 79.7344 5.4234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.16 -0.09 0.01 0.02 0.01 2 6 0.02 0.00 0.00 0.28 -0.08 0.20 -0.03 0.01 -0.02 3 6 -0.01 -0.02 0.02 0.16 -0.08 0.03 -0.02 0.01 0.00 4 6 -0.02 -0.03 0.03 -0.02 0.00 -0.02 0.00 0.00 0.00 5 6 0.05 0.06 -0.06 -0.02 0.10 0.09 0.00 -0.01 -0.01 6 6 -0.04 -0.05 0.06 0.04 0.00 0.02 0.00 0.00 0.00 7 6 -0.02 -0.02 0.01 -0.16 -0.02 -0.13 0.02 0.00 0.02 8 6 0.05 0.05 -0.07 -0.04 -0.04 -0.05 0.00 0.01 0.01 9 1 -0.26 -0.30 0.35 -0.06 -0.02 -0.11 0.00 0.00 0.02 10 1 0.05 0.07 -0.08 -0.24 0.14 -0.11 0.03 -0.01 0.01 11 1 0.25 0.29 -0.33 0.03 0.02 0.16 0.00 0.00 -0.02 12 1 -0.29 -0.32 0.38 0.01 0.15 0.03 -0.01 -0.02 0.00 13 1 0.14 0.16 -0.18 -0.06 0.06 0.02 0.01 0.00 -0.01 14 8 0.00 0.00 0.00 -0.05 0.08 0.02 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.01 0.00 16 6 0.01 0.00 0.00 -0.02 0.02 0.03 0.02 -0.01 0.01 17 6 0.00 0.00 0.00 -0.01 0.06 -0.01 -0.04 0.01 -0.03 18 6 0.00 0.00 0.00 0.06 -0.01 0.02 0.06 -0.04 0.05 19 6 0.01 0.00 0.00 -0.02 0.01 -0.04 -0.07 0.04 -0.04 20 6 0.00 0.00 -0.01 -0.01 -0.02 -0.02 0.04 -0.02 0.03 21 1 0.03 -0.02 0.02 0.05 -0.04 -0.02 -0.28 0.17 -0.23 22 1 -0.03 0.02 -0.02 0.18 -0.10 0.11 0.42 -0.23 0.33 23 1 0.00 0.00 0.00 -0.21 0.12 -0.23 -0.38 0.22 -0.28 24 1 0.03 -0.01 0.02 0.21 -0.05 0.12 0.28 -0.17 0.21 25 1 -0.04 0.02 -0.03 -0.03 0.01 0.03 -0.13 0.09 -0.11 26 8 0.00 0.00 0.00 -0.06 0.09 -0.03 0.01 -0.01 0.00 27 1 0.00 0.00 0.00 -0.07 0.23 -0.07 0.01 -0.04 0.01 28 1 -0.03 -0.01 -0.01 -0.41 -0.14 -0.23 0.05 0.02 0.03 37 38 39 A A A Frequencies -- 1011.3034 1018.1067 1019.2991 Red. masses -- 1.2918 6.1642 6.1476 Frc consts -- 0.7784 3.7646 3.7632 IR Inten -- 0.3830 0.5076 0.6526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.04 0.00 0.01 0.01 0.00 2 6 0.01 0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 3 6 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 4 6 0.00 0.01 -0.01 -0.17 -0.06 -0.17 0.21 0.07 0.22 5 6 -0.02 -0.02 0.03 0.01 0.03 0.02 0.00 -0.04 -0.04 6 6 0.04 0.04 -0.04 0.18 -0.15 0.01 -0.22 0.17 -0.02 7 6 -0.05 -0.06 0.07 -0.01 -0.01 -0.02 0.04 0.02 0.04 8 6 0.05 0.06 -0.06 -0.01 0.20 0.18 0.01 -0.24 -0.20 9 1 -0.28 -0.33 0.39 0.06 0.23 0.17 -0.03 -0.23 -0.23 10 1 0.30 0.34 -0.40 0.00 -0.09 0.00 0.00 0.06 0.05 11 1 -0.20 -0.24 0.27 0.20 -0.14 -0.02 -0.22 0.18 -0.01 12 1 0.14 0.15 -0.18 0.02 0.00 0.04 -0.05 -0.03 -0.05 13 1 -0.07 -0.08 0.09 -0.11 -0.12 -0.23 0.17 0.16 0.25 14 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.03 -0.01 0.01 0.02 -0.01 16 6 0.00 0.00 0.00 -0.13 0.09 0.25 -0.11 0.08 0.21 17 6 0.00 0.00 0.00 -0.01 -0.06 -0.03 -0.01 -0.04 -0.03 18 6 0.00 0.00 0.00 0.19 0.18 -0.12 0.16 0.15 -0.10 19 6 0.00 0.00 0.00 -0.02 0.02 0.05 -0.01 0.01 0.04 20 6 0.00 -0.01 0.00 -0.06 -0.27 -0.13 -0.05 -0.23 -0.11 21 1 -0.01 0.00 -0.01 -0.02 -0.29 -0.12 -0.02 -0.25 -0.10 22 1 0.00 0.00 0.00 -0.02 0.06 0.02 -0.01 0.05 0.01 23 1 0.01 0.01 0.00 0.21 0.18 -0.11 0.16 0.16 -0.09 24 1 -0.01 0.00 0.00 0.00 -0.04 -0.04 0.02 -0.04 -0.02 25 1 0.00 0.00 0.01 -0.12 0.15 0.25 -0.12 0.16 0.18 26 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 27 1 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 28 1 -0.01 -0.01 0.01 0.00 0.01 0.01 0.01 -0.04 0.02 40 41 42 A A A Frequencies -- 1056.9139 1059.3738 1098.9101 Red. masses -- 2.3152 2.0935 2.5664 Frc consts -- 1.5238 1.3843 1.8260 IR Inten -- 4.7915 0.7191 47.7120 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.01 0.02 0.00 -0.10 0.19 -0.04 2 6 0.00 0.00 0.00 -0.04 0.02 -0.03 0.02 -0.03 0.04 3 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.06 -0.03 0.01 4 6 -0.01 0.02 0.01 0.03 -0.06 -0.03 -0.02 0.01 0.00 5 6 -0.02 -0.04 -0.05 0.05 0.10 0.12 0.00 0.00 0.00 6 6 0.04 -0.03 0.00 -0.12 0.09 -0.01 0.01 0.00 0.02 7 6 0.03 0.03 0.05 -0.06 -0.08 -0.12 -0.03 0.00 -0.02 8 6 -0.02 0.00 -0.01 0.06 0.00 0.05 0.01 -0.03 -0.01 9 1 -0.14 0.03 -0.07 0.37 -0.08 0.20 0.01 -0.02 -0.03 10 1 -0.03 0.14 0.09 0.12 -0.39 -0.24 -0.08 0.07 0.00 11 1 0.05 -0.04 0.00 -0.13 0.09 -0.02 0.05 0.06 0.09 12 1 -0.13 -0.01 -0.11 0.36 0.01 0.28 0.01 0.00 0.01 13 1 -0.06 0.11 0.04 0.19 -0.31 -0.13 -0.11 0.17 0.06 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 15 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.05 0.07 0.02 16 6 -0.03 -0.07 -0.01 -0.01 -0.02 -0.01 0.07 0.01 -0.10 17 6 -0.01 0.15 0.12 0.00 0.04 0.04 -0.04 -0.09 -0.01 18 6 0.10 0.08 -0.06 0.03 0.03 -0.02 0.00 0.06 0.05 19 6 0.04 -0.11 -0.14 0.01 -0.04 -0.05 0.03 -0.01 -0.05 20 6 -0.04 0.01 0.07 -0.01 0.00 0.02 -0.05 -0.07 0.02 21 1 -0.27 -0.03 0.27 -0.11 -0.01 0.10 -0.32 -0.14 0.33 22 1 -0.13 -0.45 -0.13 -0.04 -0.15 -0.04 0.10 0.09 -0.06 23 1 0.10 0.09 -0.08 0.03 0.04 -0.02 -0.06 0.34 0.35 24 1 -0.23 0.09 0.39 -0.09 0.02 0.14 -0.26 -0.15 0.22 25 1 -0.22 -0.33 -0.02 -0.07 -0.11 -0.01 0.23 0.17 -0.08 26 8 -0.01 0.02 0.00 0.01 -0.01 0.01 0.05 -0.14 0.01 27 1 0.00 -0.05 0.00 0.01 -0.01 0.01 0.04 0.06 -0.01 28 1 0.04 0.02 -0.02 0.10 0.01 0.04 -0.24 0.11 -0.07 43 44 45 A A A Frequencies -- 1115.6002 1125.8197 1193.4753 Red. masses -- 1.5580 2.4477 1.1175 Frc consts -- 1.1424 1.8279 0.9379 IR Inten -- 3.2397 45.7622 0.2567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.12 0.20 0.01 0.01 0.01 -0.01 2 6 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 3 6 -0.02 0.05 0.03 0.07 -0.07 0.00 0.00 0.00 0.00 4 6 -0.10 0.04 -0.04 0.03 0.00 0.02 0.00 0.00 0.00 5 6 0.02 -0.08 -0.05 -0.01 0.04 0.03 0.01 0.00 0.00 6 6 0.03 0.05 0.06 0.00 -0.01 -0.01 0.00 0.00 -0.01 7 6 -0.05 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.06 -0.08 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 9 1 0.49 -0.19 0.19 -0.22 0.06 -0.11 0.02 0.00 0.01 10 1 -0.17 0.19 0.04 0.00 -0.03 -0.02 -0.03 0.04 0.02 11 1 0.19 0.29 0.40 -0.04 -0.07 -0.09 -0.03 -0.05 -0.07 12 1 0.22 -0.14 0.05 -0.07 0.07 0.00 0.05 -0.01 0.03 13 1 -0.26 0.29 0.04 -0.02 0.07 0.05 -0.01 0.01 0.01 14 8 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 -0.01 -0.01 0.03 -0.02 -0.03 -0.02 -0.02 0.01 16 6 -0.02 -0.01 0.02 -0.07 -0.04 0.06 0.00 -0.01 0.00 17 6 0.01 0.02 0.00 0.02 0.05 0.02 0.03 0.01 -0.03 18 6 0.00 -0.01 -0.01 0.02 -0.04 -0.05 -0.01 0.04 0.05 19 6 -0.01 0.00 0.01 -0.04 0.00 0.05 -0.02 -0.04 -0.01 20 6 0.02 0.02 0.00 0.06 0.08 -0.02 0.00 -0.01 -0.01 21 1 0.08 0.04 -0.08 0.29 0.13 -0.24 0.13 0.02 -0.15 22 1 -0.04 -0.05 0.02 -0.18 -0.22 0.06 -0.23 -0.39 0.00 23 1 0.02 -0.09 -0.09 0.08 -0.32 -0.34 -0.10 0.46 0.48 24 1 0.05 0.03 -0.04 0.13 0.09 -0.10 0.34 0.09 -0.37 25 1 -0.07 -0.10 0.02 -0.26 -0.38 0.08 -0.07 -0.11 0.00 26 8 0.01 -0.01 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 27 1 0.01 -0.06 0.01 0.02 0.10 -0.01 0.01 -0.04 0.00 28 1 -0.03 0.06 -0.02 -0.05 0.23 0.01 -0.03 0.01 -0.02 46 47 48 A A A Frequencies -- 1194.1147 1206.5672 1212.2933 Red. masses -- 1.1092 2.1653 1.1522 Frc consts -- 0.9318 1.8573 0.9977 IR Inten -- 3.3609 11.2201 18.5959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.07 0.06 0.01 -0.01 0.00 2 6 -0.01 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.01 3 6 0.01 -0.01 0.00 -0.04 0.03 -0.01 0.02 -0.01 0.01 4 6 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.02 0.03 0.01 5 6 -0.03 0.01 -0.01 -0.02 0.00 -0.02 0.03 -0.01 0.02 6 6 0.03 0.03 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.02 -0.04 -0.02 0.01 0.01 0.02 0.00 -0.02 -0.01 8 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 9 1 -0.24 0.06 -0.12 0.16 -0.04 0.09 -0.25 0.07 -0.13 10 1 0.27 -0.44 -0.17 -0.01 0.04 0.03 0.09 -0.15 -0.07 11 1 0.25 0.37 0.51 0.02 0.04 0.05 -0.02 -0.04 -0.04 12 1 -0.33 0.10 -0.17 -0.20 0.05 -0.11 0.32 -0.09 0.16 13 1 0.02 -0.04 -0.02 0.14 -0.22 -0.08 -0.18 0.29 0.10 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 0.18 0.16 -0.11 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.02 -0.04 0.00 17 6 0.00 0.00 0.00 -0.02 -0.07 -0.03 0.03 0.01 -0.03 18 6 0.00 0.00 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.05 0.01 0.07 0.02 0.04 0.00 20 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.03 -0.01 0.03 21 1 0.01 0.00 -0.02 -0.24 -0.03 0.29 -0.27 -0.06 0.30 22 1 -0.02 -0.04 0.00 -0.11 -0.09 0.08 0.20 0.34 -0.01 23 1 -0.01 0.06 0.06 0.00 0.05 0.03 0.00 0.00 0.00 24 1 0.05 0.02 -0.05 0.02 -0.06 -0.07 0.25 0.07 -0.28 25 1 0.00 0.01 0.00 -0.30 -0.53 -0.02 -0.19 -0.30 0.01 26 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 27 1 0.00 0.02 0.00 -0.03 0.18 -0.03 0.00 -0.03 0.00 28 1 0.06 0.01 0.01 -0.18 -0.28 0.13 0.04 0.03 0.00 49 50 51 A A A Frequencies -- 1217.2027 1219.8635 1270.2189 Red. masses -- 1.2918 1.4455 2.4666 Frc consts -- 1.1276 1.2674 2.3448 IR Inten -- 11.0361 72.4009 115.9585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.03 0.07 -0.03 -0.05 0.03 0.01 2 6 0.01 -0.01 0.01 0.05 -0.05 0.05 0.21 -0.07 0.07 3 6 -0.04 0.03 0.00 -0.09 0.07 -0.02 -0.17 0.14 0.00 4 6 -0.03 0.04 0.01 0.02 -0.01 0.00 -0.02 0.03 0.01 5 6 0.04 -0.03 0.01 0.00 -0.02 -0.01 0.03 -0.06 -0.02 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 7 6 0.03 -0.03 0.00 0.03 0.00 0.02 0.05 -0.01 0.04 8 6 -0.03 0.01 -0.02 -0.01 0.01 0.00 -0.05 0.02 -0.02 9 1 -0.28 0.08 -0.14 0.11 -0.01 0.06 0.03 0.00 0.03 10 1 0.18 -0.28 -0.10 0.09 -0.09 -0.01 0.19 -0.21 -0.04 11 1 -0.02 -0.03 -0.04 -0.01 0.01 0.00 -0.02 -0.03 -0.04 12 1 0.40 -0.13 0.19 -0.09 0.01 -0.06 0.22 -0.11 0.07 13 1 -0.16 0.25 0.09 0.14 -0.23 -0.07 0.11 -0.20 -0.08 14 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 -0.03 -0.04 15 6 0.05 0.06 -0.02 -0.05 0.00 0.06 -0.01 -0.06 -0.02 16 6 0.02 0.02 -0.01 -0.02 -0.04 -0.01 0.00 0.01 0.01 17 6 -0.03 -0.03 0.01 0.02 0.02 -0.02 0.00 0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 -0.03 -0.03 0.02 0.02 0.01 -0.02 0.02 0.02 -0.01 20 6 0.03 0.01 -0.03 0.00 -0.01 -0.01 -0.02 0.00 0.03 21 1 0.17 0.04 -0.18 0.02 -0.01 -0.02 -0.06 -0.01 0.08 22 1 -0.18 -0.28 0.03 0.14 0.21 -0.02 0.00 -0.01 -0.01 23 1 0.00 -0.02 -0.01 0.01 -0.07 -0.07 0.00 0.02 0.02 24 1 -0.23 -0.08 0.24 0.08 0.03 -0.08 0.08 0.04 -0.08 25 1 0.07 0.09 -0.02 -0.10 -0.17 0.00 0.07 0.12 0.02 26 8 0.00 0.02 0.00 0.02 0.00 0.01 -0.02 -0.05 -0.02 27 1 0.02 -0.14 0.01 0.09 -0.48 0.04 -0.10 0.57 -0.07 28 1 -0.30 -0.14 -0.04 -0.65 -0.11 -0.21 0.35 0.38 -0.01 52 53 54 A A A Frequencies -- 1319.0348 1350.0051 1367.0346 Red. masses -- 1.5910 1.9125 2.8015 Frc consts -- 1.6310 2.0536 3.0846 IR Inten -- 45.9815 3.0895 2.9368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.04 -0.03 0.01 -0.01 -0.04 -0.02 0.00 2 6 0.00 0.01 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.00 3 6 0.00 -0.02 -0.01 0.07 0.13 0.17 -0.02 -0.02 -0.02 4 6 0.01 -0.01 0.00 0.00 -0.03 -0.03 -0.04 0.05 0.02 5 6 0.00 0.01 0.01 -0.09 0.01 -0.06 0.04 -0.01 0.02 6 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.03 -0.03 -0.05 7 6 0.00 0.00 0.00 0.04 -0.09 -0.05 -0.03 0.04 0.01 8 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.06 -0.02 0.03 9 1 0.05 -0.01 0.03 -0.41 0.09 -0.22 -0.12 0.03 -0.07 10 1 0.02 -0.02 -0.01 -0.24 0.35 0.12 -0.02 0.03 0.01 11 1 -0.01 -0.02 -0.03 0.04 0.07 0.09 0.04 0.07 0.09 12 1 -0.08 0.03 -0.03 0.33 -0.12 0.15 0.01 -0.01 0.01 13 1 -0.02 0.02 0.02 0.26 -0.45 -0.19 0.08 -0.14 -0.05 14 8 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 15 6 0.06 -0.08 -0.11 0.01 0.00 -0.01 0.00 0.06 0.05 16 6 0.01 0.05 0.02 0.00 0.00 0.00 -0.10 -0.15 0.02 17 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.08 0.02 -0.09 18 6 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.03 0.13 0.13 19 6 0.02 0.05 0.02 0.00 0.00 0.00 -0.07 -0.10 0.01 20 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.13 0.05 -0.13 21 1 -0.18 -0.03 0.23 -0.02 0.00 0.02 -0.34 -0.06 0.40 22 1 -0.13 -0.19 0.03 -0.01 -0.02 0.00 -0.08 -0.12 0.02 23 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 -0.26 -0.26 24 1 0.10 0.03 -0.11 0.01 0.00 -0.01 0.07 0.02 -0.07 25 1 0.11 0.21 0.02 0.01 0.01 0.00 0.26 0.43 0.01 26 8 0.04 0.03 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 27 1 0.11 -0.56 0.06 0.03 -0.17 0.02 0.03 -0.15 0.01 28 1 -0.09 0.55 -0.27 0.05 0.00 0.03 0.13 0.18 -0.04 55 56 57 A A A Frequencies -- 1368.8688 1382.8209 1426.6580 Red. masses -- 2.9049 1.4084 1.4053 Frc consts -- 3.2071 1.5868 1.6853 IR Inten -- 4.1127 19.9270 19.5929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.08 0.07 0.01 0.12 -0.04 0.09 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.06 0.01 -0.02 3 6 -0.03 -0.04 -0.06 0.01 0.00 0.00 0.01 0.00 0.01 4 6 -0.11 0.15 0.05 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.11 -0.04 0.05 -0.01 0.00 0.00 -0.01 0.01 0.00 6 6 -0.08 -0.10 -0.14 0.00 0.00 0.00 -0.01 0.00 -0.01 7 6 -0.07 0.09 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 8 6 0.18 -0.07 0.08 0.00 0.00 0.00 0.02 0.00 0.01 9 1 -0.43 0.09 -0.23 0.00 0.00 0.00 -0.09 0.03 -0.04 10 1 -0.11 0.16 0.05 -0.01 0.02 0.01 -0.07 0.10 0.03 11 1 0.14 0.23 0.29 0.00 0.00 0.01 0.02 0.05 0.05 12 1 0.09 -0.03 0.04 0.02 0.00 0.01 0.00 0.01 0.01 13 1 0.27 -0.44 -0.17 -0.01 0.02 0.01 0.02 -0.05 -0.01 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 6 0.00 -0.03 -0.03 0.00 -0.08 -0.07 -0.01 0.01 0.00 16 6 0.04 0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 17 6 -0.03 -0.01 0.04 -0.05 0.00 0.06 0.01 0.00 -0.01 18 6 0.01 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 0.04 0.00 0.04 0.07 0.00 -0.01 -0.01 0.00 20 6 -0.05 -0.02 0.05 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.10 0.02 -0.11 -0.22 -0.05 0.24 0.00 0.01 0.00 22 1 0.01 0.01 0.00 -0.17 -0.29 0.01 0.02 0.03 0.00 23 1 -0.02 0.08 0.08 0.03 -0.16 -0.16 -0.01 0.02 0.02 24 1 0.00 0.00 0.00 0.24 0.08 -0.25 -0.03 -0.01 0.03 25 1 -0.07 -0.13 0.00 0.19 0.31 -0.01 -0.03 -0.02 0.00 26 8 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.04 -0.03 27 1 0.01 -0.07 0.01 -0.05 0.25 -0.03 -0.09 0.49 -0.06 28 1 -0.03 -0.11 0.05 -0.31 -0.50 0.14 -0.49 0.51 -0.42 58 59 60 A A A Frequencies -- 1494.6959 1502.1899 1540.6007 Red. masses -- 2.2463 2.1803 2.1517 Frc consts -- 2.9568 2.8987 3.0090 IR Inten -- 17.4796 9.5455 1.6650 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.04 -0.02 0.01 0.00 0.00 2 6 -0.03 0.02 -0.01 0.00 0.00 0.00 -0.03 0.02 0.00 3 6 0.07 0.09 0.12 -0.01 -0.01 -0.01 0.11 -0.08 0.02 4 6 -0.09 0.02 -0.05 0.01 0.00 0.01 -0.02 0.09 0.06 5 6 0.12 -0.09 0.01 -0.01 0.01 0.00 -0.11 0.01 -0.07 6 6 0.04 0.07 0.09 -0.01 -0.01 -0.01 0.07 -0.07 -0.01 7 6 -0.11 0.09 -0.01 0.01 -0.01 0.00 -0.04 0.12 0.08 8 6 0.04 -0.09 -0.04 0.00 0.01 0.00 -0.10 -0.01 -0.08 9 1 -0.12 -0.05 -0.14 0.01 0.01 0.01 0.37 -0.15 0.16 10 1 0.14 -0.35 -0.19 -0.02 0.04 0.02 0.27 -0.35 -0.10 11 1 -0.23 -0.35 -0.48 0.02 0.04 0.05 0.11 -0.05 0.04 12 1 -0.38 0.05 -0.25 0.03 0.00 0.02 0.39 -0.15 0.17 13 1 0.01 -0.17 -0.13 0.00 0.02 0.01 0.28 -0.37 -0.10 14 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 0.01 -0.02 0.11 0.12 -0.02 -0.02 0.01 16 6 0.01 0.00 -0.01 0.07 0.02 -0.08 0.01 0.03 0.01 17 6 -0.01 -0.01 0.01 -0.09 -0.09 0.05 0.02 0.00 -0.03 18 6 0.00 0.01 0.01 -0.02 0.09 0.09 -0.02 -0.02 0.01 19 6 0.01 0.01 -0.01 0.09 0.07 -0.07 0.01 0.03 0.01 20 6 0.00 -0.01 0.00 -0.05 -0.09 0.00 0.02 -0.01 -0.03 21 1 0.01 -0.01 -0.02 0.12 -0.06 -0.20 -0.08 -0.03 0.08 22 1 -0.02 -0.04 -0.01 -0.14 -0.34 -0.07 -0.07 -0.10 0.01 23 1 0.01 -0.05 -0.05 0.10 -0.42 -0.44 -0.02 -0.01 0.02 24 1 0.02 0.00 -0.03 0.23 -0.02 -0.32 -0.08 -0.03 0.08 25 1 -0.01 -0.03 -0.01 -0.07 -0.23 -0.08 -0.07 -0.09 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 28 1 -0.04 0.05 -0.03 0.15 0.23 -0.09 -0.05 0.06 -0.05 61 62 63 A A A Frequencies -- 1542.2727 1638.1054 1643.9322 Red. masses -- 2.1640 5.3714 5.4553 Frc consts -- 3.0327 8.4922 8.6863 IR Inten -- 7.4954 8.3568 0.8821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.02 2 6 -0.01 0.01 0.00 0.02 -0.04 -0.02 0.00 0.00 -0.01 3 6 0.03 -0.02 0.01 -0.10 -0.15 -0.21 0.01 0.01 0.01 4 6 -0.01 0.02 0.02 -0.01 0.16 0.13 0.00 -0.01 -0.01 5 6 -0.03 0.00 -0.02 -0.15 -0.07 -0.17 0.01 0.00 0.01 6 6 0.02 -0.02 0.00 0.15 0.19 0.27 -0.01 -0.01 -0.02 7 6 -0.01 0.03 0.02 -0.05 -0.12 -0.14 0.00 0.01 0.01 8 6 -0.02 0.00 -0.02 0.16 0.02 0.14 -0.01 0.00 -0.01 9 1 0.09 -0.04 0.04 -0.23 0.13 -0.06 0.01 -0.01 0.00 10 1 0.07 -0.09 -0.03 -0.17 0.05 -0.09 0.01 -0.01 0.00 11 1 0.02 -0.02 0.00 -0.17 -0.31 -0.40 0.01 0.02 0.02 12 1 0.10 -0.04 0.04 0.21 -0.19 0.00 -0.01 0.01 0.00 13 1 0.07 -0.09 -0.03 0.25 -0.25 -0.01 -0.02 0.01 0.00 14 8 0.00 0.00 0.00 -0.01 0.04 0.03 0.00 0.00 0.00 15 6 0.09 0.07 -0.06 0.00 -0.01 -0.01 0.05 -0.21 -0.21 16 6 -0.03 -0.11 -0.04 0.00 0.01 0.01 0.03 0.18 0.10 17 6 -0.08 0.01 0.11 0.01 -0.01 -0.01 0.09 -0.09 -0.19 18 6 0.07 0.07 -0.04 0.00 0.01 0.02 -0.06 0.24 0.26 19 6 -0.06 -0.14 -0.03 0.00 -0.01 -0.01 0.00 -0.16 -0.12 20 6 -0.06 0.03 0.10 -0.01 0.00 0.01 -0.10 0.06 0.18 21 1 0.31 0.13 -0.30 0.01 0.01 -0.01 0.20 0.14 -0.15 22 1 0.26 0.39 -0.05 0.01 0.00 -0.01 0.15 0.07 -0.14 23 1 0.08 0.06 -0.06 0.00 -0.02 -0.02 0.06 -0.35 -0.34 24 1 0.31 0.12 -0.31 -0.01 -0.01 0.01 -0.18 -0.18 0.10 25 1 0.25 0.35 -0.06 -0.02 -0.02 0.01 -0.21 -0.20 0.11 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.06 -0.01 -0.01 0.00 0.01 -0.01 -0.12 -0.17 0.06 64 65 66 A A A Frequencies -- 1658.6077 1660.6216 1781.1660 Red. masses -- 5.4807 5.4410 11.9164 Frc consts -- 8.8833 8.8404 22.2744 IR Inten -- 19.1713 1.9361 132.5678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.03 2 6 0.02 -0.04 -0.02 -0.01 0.01 0.01 -0.01 0.61 0.48 3 6 -0.14 0.13 0.01 -0.01 0.01 0.00 -0.04 -0.05 -0.08 4 6 0.19 -0.23 -0.05 0.01 -0.02 0.00 0.04 -0.02 0.02 5 6 -0.23 0.13 -0.06 -0.02 0.01 0.00 -0.05 0.01 -0.02 6 6 0.11 -0.10 -0.01 0.01 -0.01 0.00 0.02 0.01 0.02 7 6 -0.20 0.23 0.04 -0.02 0.02 0.00 -0.02 0.00 -0.02 8 6 0.25 -0.14 0.06 0.02 -0.01 0.00 0.05 0.01 0.05 9 1 -0.30 0.00 -0.23 -0.03 0.00 -0.02 -0.10 0.06 -0.02 10 1 0.13 -0.31 -0.17 0.01 -0.02 -0.01 -0.04 0.03 -0.01 11 1 0.13 -0.09 0.03 0.01 -0.01 0.00 0.00 -0.02 -0.02 12 1 0.27 -0.01 0.20 0.02 0.00 0.02 0.04 -0.01 0.02 13 1 -0.16 0.33 0.16 -0.01 0.03 0.01 0.00 0.04 0.04 14 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.41 -0.31 15 6 -0.01 -0.01 0.01 0.13 0.14 -0.07 -0.02 -0.02 0.01 16 6 0.01 0.02 0.00 -0.18 -0.24 0.06 0.01 0.02 0.00 17 6 -0.01 -0.01 0.01 0.19 0.12 -0.16 -0.01 -0.01 0.00 18 6 0.01 0.01 -0.01 -0.09 -0.09 0.05 0.00 0.01 0.00 19 6 -0.01 -0.01 0.01 0.18 0.22 -0.07 -0.01 -0.01 0.00 20 6 0.02 0.01 -0.01 -0.21 -0.12 0.17 0.01 0.01 0.00 21 1 -0.02 0.00 0.03 0.25 -0.03 -0.33 0.04 0.00 0.00 22 1 0.01 0.02 0.01 -0.14 -0.32 -0.06 0.01 0.02 0.00 23 1 0.01 0.01 0.00 -0.11 -0.08 0.08 0.01 0.00 -0.01 24 1 0.01 0.00 -0.02 -0.19 0.02 0.26 0.01 0.00 -0.01 25 1 -0.01 -0.02 0.00 0.18 0.36 0.05 -0.01 -0.02 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 -0.10 0.01 28 1 0.04 -0.01 0.02 -0.03 0.02 -0.01 -0.24 -0.03 -0.10 67 68 69 A A A Frequencies -- 3015.2622 3174.0846 3186.0164 Red. masses -- 1.0828 1.0869 1.0855 Frc consts -- 5.8000 6.4516 6.4921 IR Inten -- 46.4456 10.7819 0.1775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.07 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 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.08 -0.33 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 -0.41 0.05 12 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.41 0.32 13 1 0.03 0.01 0.03 0.02 0.01 0.02 -0.09 -0.03 -0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.03 0.02 0.06 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.05 -0.03 -0.08 0.02 -0.01 -0.04 23 1 0.00 0.00 0.00 -0.12 -0.10 0.08 -0.04 -0.03 0.02 24 1 0.00 0.00 0.00 0.09 0.37 0.17 0.01 0.03 0.01 25 1 -0.01 0.00 0.02 0.40 -0.26 -0.74 -0.01 0.00 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.33 -0.42 -0.84 0.01 0.00 -0.01 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 3186.4546 3196.7515 3196.9045 Red. masses -- 1.0870 1.0911 1.0899 Frc consts -- 6.5024 6.5697 6.5628 IR Inten -- 1.4969 34.5187 4.7294 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 0.01 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 9 1 0.00 0.01 0.00 0.00 -0.04 -0.03 0.01 -0.11 -0.08 10 1 -0.03 -0.01 -0.03 0.17 0.04 0.17 0.45 0.11 0.44 11 1 0.04 -0.03 0.00 -0.02 0.01 0.00 -0.03 0.02 -0.01 12 1 0.00 0.03 0.02 -0.02 0.19 0.15 -0.05 0.49 0.39 13 1 0.00 0.00 0.00 -0.06 -0.02 -0.06 -0.14 -0.04 -0.14 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.01 17 6 0.01 0.02 0.01 -0.01 -0.05 -0.02 0.00 0.02 0.01 18 6 -0.04 -0.03 0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 19 6 0.02 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.01 0.02 20 6 0.00 0.01 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 21 1 -0.03 -0.15 -0.07 -0.05 -0.20 -0.09 0.02 0.08 0.03 22 1 -0.27 0.18 0.49 -0.27 0.18 0.49 0.10 -0.07 -0.19 23 1 0.44 0.39 -0.28 -0.14 -0.12 0.09 0.06 0.05 -0.04 24 1 -0.06 -0.25 -0.11 0.13 0.54 0.24 -0.05 -0.20 -0.09 25 1 0.15 -0.10 -0.28 -0.11 0.07 0.20 0.05 -0.03 -0.09 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 73 74 75 A A A Frequencies -- 3208.1153 3208.3316 3217.7985 Red. masses -- 1.0944 1.0954 1.0948 Frc consts -- 6.6365 6.6433 6.6788 IR Inten -- 31.3053 21.0871 5.7287 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 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.14 -0.11 0.00 0.02 0.01 0.00 -0.01 0.00 10 1 0.33 0.09 0.32 -0.04 -0.01 -0.04 0.00 0.00 0.00 11 1 0.56 -0.43 0.05 -0.07 0.05 -0.01 0.00 0.00 0.00 12 1 0.03 -0.29 -0.23 0.00 0.03 0.02 0.00 0.00 0.00 13 1 0.20 0.06 0.20 -0.03 -0.01 -0.03 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 -0.01 -0.04 -0.02 0.00 0.01 0.01 18 6 0.00 0.00 0.00 -0.04 -0.03 0.03 0.01 0.01 -0.01 19 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.02 -0.01 -0.03 20 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.07 -0.03 21 1 0.01 0.04 0.02 0.08 0.33 0.15 0.19 0.78 0.34 22 1 0.01 -0.01 -0.02 0.12 -0.08 -0.22 -0.19 0.12 0.33 23 1 0.05 0.05 -0.03 0.45 0.39 -0.29 -0.15 -0.13 0.09 24 1 0.01 0.06 0.03 0.11 0.49 0.22 -0.03 -0.11 -0.05 25 1 -0.02 0.01 0.03 -0.08 0.05 0.14 0.02 -0.01 -0.03 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3223.3432 3228.6318 3742.8622 Red. masses -- 1.0923 1.0927 1.0663 Frc consts -- 6.6867 6.7109 8.8011 IR Inten -- 13.9645 5.0808 19.5063 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 -0.06 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 6 0.00 -0.01 -0.01 0.01 -0.07 -0.05 0.00 0.00 0.00 9 1 -0.01 0.09 0.07 -0.09 0.76 0.58 0.00 0.00 0.00 10 1 -0.03 -0.01 -0.03 0.17 0.04 0.17 0.00 0.00 0.00 11 1 -0.11 0.08 -0.01 0.06 -0.05 0.00 0.00 0.00 0.00 12 1 -0.03 0.27 0.21 0.00 -0.05 -0.04 0.00 0.00 0.00 13 1 0.64 0.17 0.63 -0.05 -0.01 -0.05 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.03 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.88 -0.15 -0.44 28 1 -0.01 0.02 0.03 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 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 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2044.075355201.243156029.31747 X 1.00000 -0.00227 -0.00055 Y 0.00228 0.99970 0.02428 Z 0.00050 -0.02428 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04237 0.01665 0.01437 Rotational constants (GHZ): 0.88291 0.34698 0.29933 Zero-point vibrational energy 589147.6 (Joules/Mol) 140.80966 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.82 35.75 77.75 141.16 218.13 (Kelvin) 238.51 276.56 350.89 388.05 452.63 497.30 560.63 593.44 600.36 632.10 681.85 753.07 874.27 908.43 910.95 983.01 1005.29 1021.56 1030.29 1108.73 1131.28 1194.22 1235.61 1244.24 1257.29 1341.22 1358.96 1400.30 1415.22 1422.41 1438.51 1455.04 1464.83 1466.54 1520.66 1524.20 1581.08 1605.10 1619.80 1717.14 1718.06 1735.98 1744.22 1751.28 1755.11 1827.56 1897.79 1942.35 1966.86 1969.49 1989.57 2052.64 2150.53 2161.31 2216.58 2218.98 2356.87 2365.25 2386.36 2389.26 2562.70 4338.28 4566.79 4583.96 4584.59 4599.41 4599.63 4615.76 4616.07 4629.69 4637.67 4645.28 5385.14 Zero-point correction= 0.224394 (Hartree/Particle) Thermal correction to Energy= 0.237767 Thermal correction to Enthalpy= 0.238711 Thermal correction to Gibbs Free Energy= 0.181889 Sum of electronic and zero-point Energies= -690.921100 Sum of electronic and thermal Energies= -690.907728 Sum of electronic and thermal Enthalpies= -690.906784 Sum of electronic and thermal Free Energies= -690.963606 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.201 51.903 119.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.527 Vibrational 147.424 45.941 45.106 Vibration 1 0.593 1.986 7.277 Vibration 2 0.593 1.985 6.204 Vibration 3 0.596 1.976 4.664 Vibration 4 0.604 1.950 3.492 Vibration 5 0.619 1.901 2.652 Vibration 6 0.624 1.885 2.483 Vibration 7 0.634 1.851 2.206 Vibration 8 0.659 1.773 1.774 Vibration 9 0.674 1.729 1.598 Vibration 10 0.702 1.646 1.338 Vibration 11 0.724 1.584 1.186 Vibration 12 0.758 1.492 1.001 Vibration 13 0.776 1.443 0.918 Vibration 14 0.780 1.433 0.901 Vibration 15 0.799 1.384 0.829 Vibration 16 0.831 1.308 0.727 Vibration 17 0.878 1.198 0.602 Vibration 18 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.217248D-83 -83.663045 -192.641280 Total V=0 0.355658D+20 19.551032 45.017915 Vib (Bot) 0.624391D-98 -98.204543 -226.124318 Vib (Bot) 1 0.143179D+02 1.155880 2.661512 Vib (Bot) 2 0.833576D+01 0.920945 2.120555 Vib (Bot) 3 0.382378D+01 0.582493 1.341239 Vib (Bot) 4 0.209259D+01 0.320684 0.738403 Vib (Bot) 5 0.133685D+01 0.126083 0.290317 Vib (Bot) 6 0.121735D+01 0.085415 0.196676 Vib (Bot) 7 0.104038D+01 0.017192 0.039585 Vib (Bot) 8 0.802581D+00 -0.095511 -0.219922 Vib (Bot) 9 0.716659D+00 -0.144687 -0.333155 Vib (Bot) 10 0.599461D+00 -0.222239 -0.511724 Vib (Bot) 11 0.535287D+00 -0.271413 -0.624952 Vib (Bot) 12 0.460848D+00 -0.336442 -0.774687 Vib (Bot) 13 0.428154D+00 -0.368400 -0.848272 Vib (Bot) 14 0.421683D+00 -0.375014 -0.863502 Vib (Bot) 15 0.393696D+00 -0.404839 -0.932176 Vib (Bot) 16 0.354747D+00 -0.450081 -1.036350 Vib (Bot) 17 0.307424D+00 -0.512262 -1.179528 Vib (Bot) 18 0.243801D+00 -0.612965 -1.411404 Vib (V=0) 0.102219D+06 5.009534 11.534877 Vib (V=0) 1 0.148267D+02 1.171043 2.696426 Vib (V=0) 2 0.885074D+01 0.946980 2.180501 Vib (V=0) 3 0.435633D+01 0.639121 1.471630 Vib (V=0) 4 0.265150D+01 0.423491 0.975124 Vib (V=0) 5 0.192730D+01 0.284948 0.656118 Vib (V=0) 6 0.181603D+01 0.259124 0.596654 Vib (V=0) 7 0.165429D+01 0.218612 0.503373 Vib (V=0) 8 0.144559D+01 0.160045 0.368516 Vib (V=0) 9 0.137384D+01 0.137937 0.317612 Vib (V=0) 10 0.128061D+01 0.107417 0.247338 Vib (V=0) 11 0.123248D+01 0.090781 0.209031 Vib (V=0) 12 0.117999D+01 0.071877 0.165503 Vib (V=0) 13 0.115827D+01 0.063809 0.146925 Vib (V=0) 14 0.115408D+01 0.062235 0.143301 Vib (V=0) 15 0.113639D+01 0.055529 0.127860 Vib (V=0) 16 0.111306D+01 0.046520 0.107115 Vib (V=0) 17 0.108695D+01 0.036209 0.083375 Vib (V=0) 18 0.105627D+01 0.023776 0.054746 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084216 18.614596 Rotational 0.286604D+07 6.457283 14.868442 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004439 -0.000000818 0.000001024 2 6 -0.000001015 -0.000002200 0.000004237 3 6 0.000001823 -0.000000396 0.000000009 4 6 0.000000256 0.000001697 -0.000001963 5 6 0.000000916 0.000002960 -0.000004816 6 6 0.000004139 0.000002365 -0.000003911 7 6 0.000006320 0.000000891 -0.000001887 8 6 0.000004343 -0.000000543 -0.000000138 9 1 0.000005661 -0.000002138 0.000002222 10 1 0.000008116 0.000000282 -0.000001899 11 1 0.000005402 0.000003662 -0.000006170 12 1 0.000000100 0.000004447 -0.000006268 13 1 -0.000002672 0.000001781 -0.000002690 14 8 0.000002098 -0.000003179 0.000003518 15 6 -0.000003413 -0.000000941 0.000002357 16 6 -0.000002783 0.000000423 -0.000001230 17 6 -0.000002725 0.000002351 -0.000001658 18 6 -0.000001720 -0.000000040 0.000000164 19 6 0.000000715 -0.000002024 0.000001645 20 6 0.000000078 -0.000001467 0.000002966 21 1 0.000000458 -0.000003565 0.000004881 22 1 0.000001678 -0.000002450 0.000003355 23 1 -0.000000434 0.000000703 -0.000000910 24 1 -0.000003921 0.000002828 -0.000003516 25 1 -0.000005103 0.000002062 -0.000001883 26 8 -0.000003149 -0.000003500 0.000005821 27 1 -0.000006502 -0.000002955 0.000005008 28 1 -0.000004226 -0.000000236 0.000001729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008116 RMS 0.000003144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001478 RMS 0.000000294 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 --- 0.00060 0.00204 0.00283 0.00646 0.01462 Eigenvalues --- 0.01617 0.01733 0.01748 0.01753 0.01814 Eigenvalues --- 0.02121 0.02233 0.02367 0.02401 0.02503 Eigenvalues --- 0.02524 0.02685 0.02710 0.02752 0.02774 Eigenvalues --- 0.02802 0.02824 0.03664 0.06117 0.07147 Eigenvalues --- 0.07759 0.11030 0.11065 0.11515 0.11630 Eigenvalues --- 0.11962 0.12132 0.12528 0.12553 0.12923 Eigenvalues --- 0.13017 0.15576 0.16036 0.17216 0.18459 Eigenvalues --- 0.18922 0.19191 0.19294 0.19520 0.19654 Eigenvalues --- 0.19753 0.20613 0.21593 0.26800 0.28546 Eigenvalues --- 0.29103 0.29709 0.31046 0.34110 0.35043 Eigenvalues --- 0.35668 0.35974 0.36021 0.36047 0.36094 Eigenvalues --- 0.36232 0.36266 0.36561 0.37389 0.38511 Eigenvalues --- 0.39378 0.41901 0.41941 0.42365 0.43390 Eigenvalues --- 0.46871 0.47127 0.47297 0.47353 0.50468 Eigenvalues --- 0.51303 0.51351 0.84504 Angle between quadratic step and forces= 81.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029339 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92182 0.00000 0.00000 0.00001 0.00001 2.92182 R2 2.88015 0.00000 0.00000 0.00000 0.00000 2.88015 R3 2.68134 0.00000 0.00000 0.00000 0.00000 2.68134 R4 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R5 2.83416 0.00000 0.00000 0.00000 0.00000 2.83416 R6 2.30169 0.00000 0.00000 0.00000 0.00000 2.30169 R7 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R8 2.65569 0.00000 0.00000 0.00000 0.00000 2.65569 R9 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R10 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R11 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R14 2.05379 0.00000 0.00000 0.00000 0.00000 2.05379 R15 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R16 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R17 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R18 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R19 2.65123 0.00000 0.00000 0.00000 0.00000 2.65123 R20 2.63911 0.00000 0.00000 0.00000 0.00000 2.63911 R21 2.05626 0.00000 0.00000 0.00000 0.00000 2.05627 R22 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R23 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R24 2.64186 0.00000 0.00000 0.00000 0.00000 2.64185 R25 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R26 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R27 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R28 2.05219 0.00000 0.00000 0.00000 0.00000 2.05219 R29 1.83325 0.00000 0.00000 0.00000 0.00000 1.83325 A1 1.91451 0.00000 0.00000 0.00002 0.00002 1.91453 A2 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A3 1.91096 0.00000 0.00000 -0.00002 -0.00002 1.91094 A4 1.95545 0.00000 0.00000 -0.00001 -0.00001 1.95544 A5 1.90068 0.00000 0.00000 0.00000 0.00000 1.90069 A6 1.92517 0.00000 0.00000 0.00001 0.00001 1.92517 A7 2.09018 0.00000 0.00000 -0.00001 -0.00001 2.09017 A8 2.08318 0.00000 0.00000 0.00000 0.00000 2.08319 A9 2.10917 0.00000 0.00000 0.00001 0.00001 2.10917 A10 2.16588 0.00000 0.00000 -0.00001 -0.00001 2.16587 A11 2.04325 0.00000 0.00000 0.00001 0.00001 2.04325 A12 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A13 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A14 2.10806 0.00000 0.00000 -0.00001 -0.00001 2.10806 A15 2.07288 0.00000 0.00000 0.00001 0.00001 2.07288 A16 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A17 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A18 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A19 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A20 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A21 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A22 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A23 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A24 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A25 2.10667 0.00000 0.00000 0.00000 0.00000 2.10667 A26 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 A27 2.11642 0.00000 0.00000 0.00000 0.00000 2.11642 A28 2.12044 0.00000 0.00000 -0.00001 -0.00001 2.12044 A29 2.08154 0.00000 0.00000 0.00001 0.00001 2.08155 A30 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A31 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A32 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A33 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A34 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A35 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A36 2.09767 0.00000 0.00000 0.00000 0.00000 2.09766 A37 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A38 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A39 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A40 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A41 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A42 2.08997 0.00000 0.00000 0.00000 0.00000 2.08997 A43 2.09865 0.00000 0.00000 0.00000 0.00000 2.09865 A44 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A45 2.10900 0.00000 0.00000 0.00000 0.00000 2.10899 A46 1.86320 0.00000 0.00000 0.00000 0.00000 1.86320 D1 1.47979 0.00000 0.00000 -0.00004 -0.00004 1.47974 D2 -1.62324 0.00000 0.00000 -0.00009 -0.00009 -1.62332 D3 -2.68514 0.00000 0.00000 -0.00004 -0.00004 -2.68518 D4 0.49502 0.00000 0.00000 -0.00008 -0.00008 0.49494 D5 -0.60499 0.00000 0.00000 -0.00005 -0.00005 -0.60504 D6 2.57517 0.00000 0.00000 -0.00009 -0.00009 2.57508 D7 -2.06305 0.00000 0.00000 -0.00020 -0.00020 -2.06324 D8 1.10819 0.00000 0.00000 -0.00016 -0.00016 1.10803 D9 2.16250 0.00000 0.00000 -0.00020 -0.00020 2.16230 D10 -0.94944 0.00000 0.00000 -0.00017 -0.00017 -0.94961 D11 0.02802 0.00000 0.00000 -0.00021 -0.00021 0.02782 D12 -3.08392 0.00000 0.00000 -0.00017 -0.00017 -3.08409 D13 -2.91916 0.00000 0.00000 0.00001 0.00001 -2.91915 D14 -0.82727 0.00000 0.00000 0.00003 0.00003 -0.82724 D15 1.29319 0.00000 0.00000 0.00003 0.00003 1.29323 D16 0.08028 0.00000 0.00000 -0.00031 -0.00031 0.07997 D17 -3.06522 0.00000 0.00000 -0.00030 -0.00030 -3.06552 D18 -3.10047 0.00000 0.00000 -0.00027 -0.00027 -3.10073 D19 0.03722 0.00000 0.00000 -0.00026 -0.00026 0.03696 D20 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D21 -0.00341 0.00000 0.00000 -0.00003 -0.00003 -0.00344 D22 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D23 -3.14103 0.00000 0.00000 -0.00004 -0.00004 -3.14107 D24 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13933 D25 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D26 -0.00144 0.00000 0.00000 0.00001 0.00001 -0.00143 D27 3.13951 0.00000 0.00000 0.00001 0.00001 3.13953 D28 -0.00264 0.00000 0.00000 -0.00001 -0.00001 -0.00265 D29 3.14073 0.00000 0.00000 -0.00001 -0.00001 3.14072 D30 3.14125 0.00000 0.00000 0.00002 0.00002 3.14128 D31 0.00144 0.00000 0.00000 0.00002 0.00002 0.00147 D32 0.00085 0.00000 0.00000 0.00001 0.00001 0.00086 D33 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13992 D34 3.14065 0.00000 0.00000 0.00001 0.00001 3.14067 D35 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D36 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D37 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14107 D38 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D39 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D40 -0.00031 0.00000 0.00000 -0.00001 -0.00001 -0.00033 D41 -3.14125 0.00000 0.00000 -0.00001 -0.00001 -3.14126 D42 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14136 D43 0.00044 0.00000 0.00000 -0.00001 -0.00001 0.00043 D44 -3.11870 0.00000 0.00000 0.00003 0.00003 -3.11867 D45 0.01376 0.00000 0.00000 0.00002 0.00002 0.01378 D46 -0.00674 0.00000 0.00000 -0.00001 -0.00001 -0.00675 D47 3.12572 0.00000 0.00000 -0.00001 -0.00001 3.12570 D48 3.11714 0.00000 0.00000 -0.00002 -0.00002 3.11711 D49 -0.02526 0.00000 0.00000 -0.00002 -0.00002 -0.02528 D50 0.00451 0.00000 0.00000 0.00001 0.00001 0.00452 D51 -3.13788 0.00000 0.00000 0.00001 0.00001 -3.13787 D52 0.00366 0.00000 0.00000 0.00000 0.00000 0.00366 D53 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D54 -3.12881 0.00000 0.00000 0.00001 0.00001 -3.12880 D55 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D56 0.00171 0.00000 0.00000 0.00000 0.00000 0.00172 D57 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D58 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13355 D59 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D60 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D61 3.14038 0.00000 0.00000 0.00000 0.00000 3.14037 D62 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D63 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D64 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D65 -3.13998 0.00000 0.00000 -0.00001 -0.00001 -3.13999 D66 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D67 -0.00110 0.00000 0.00000 -0.00001 -0.00001 -0.00110 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001361 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-2.041914D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5462 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5241 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4189 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4998 -DE/DX = 0.0 ! ! R6 R(2,14) 1.218 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4053 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3949 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0844 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3954 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3981 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3906 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0866 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0849 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3988 -DE/DX = 0.0 ! ! R19 R(15,20) 1.403 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3966 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0881 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3951 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0868 -DE/DX = 0.0 ! ! R24 R(18,19) 1.398 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0867 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3934 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0868 -DE/DX = 0.0 ! ! R28 R(20,21) 1.086 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.6934 -DE/DX = 0.0 ! ! A2 A(2,1,26) 106.3698 -DE/DX = 0.0 ! ! A3 A(2,1,28) 109.49 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.039 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.9012 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.3039 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7584 -DE/DX = 0.0 ! ! A8 A(1,2,14) 119.3576 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.8463 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.0958 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.0694 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.8345 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4498 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.7831 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.7671 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1467 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7336 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1196 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.8771 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0202 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.1027 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9883 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0886 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9231 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.7035 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.0344 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.262 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.4925 -DE/DX = 0.0 ! ! A29 A(1,15,20) 119.2634 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.2227 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5232 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.7628 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.7119 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9706 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8411 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1874 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.8089 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.0821 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1087 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2297 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0234 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7467 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.2437 -DE/DX = 0.0 ! ! A44 A(15,20,21) 118.9196 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.8367 -DE/DX = 0.0 ! ! A46 A(1,26,27) 106.7532 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 84.7855 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -93.0047 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -153.847 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 28.3628 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -34.6636 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 147.5462 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -118.204 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 63.4948 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 123.9021 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -54.3991 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 1.6056 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -176.6956 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -167.2555 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -47.3993 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 74.0944 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 4.5997 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -175.6243 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -177.6436 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 2.1324 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 179.9393 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.1954 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.167 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.9677 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.8708 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.0927 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.0825 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.8809 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1514 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.9508 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.9806 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.0828 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.0487 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.9048 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.9461 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.0073 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.0357 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.9696 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.9891 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.0162 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.018 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.9802 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.9873 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.0251 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.6883 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 0.7885 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3864 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.0904 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.5987 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -1.4472 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.2585 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.7873 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.2097 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.8485 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.2673 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.3715 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.0981 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9273 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.5395 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.2897 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.2251 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9304 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9457 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.1012 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.0455 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.9078 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.8905 -DE/DX = 0.0 ! ! 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GORDON ROHMAN Job cpu time: 0 days 0 hours 42 minutes 30.9 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:54:57 2017.